Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/133845/Gau-94974.inp" -scrdir="/scratch/webmo-1704971/133845/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 94975. 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-Apr-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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; 1/5=1,11=1,18=20,26=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; ------------------------------------------------ C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2v TS ------------------------------------------------ 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 H 11 B22 10 A21 9 D20 0 H 10 B23 9 A22 8 D21 0 H 9 B24 8 A23 5 D22 0 H 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 1.39553 B2 1.39864 B3 1.39085 B4 1.40999 B5 1.39306 B6 1.08773 B7 1.46201 B8 1.35415 B9 1.44222 B10 1.35415 B11 1.46201 B12 1.40999 B13 1.39085 B14 1.39864 B15 1.39553 B16 1.39306 B17 1.08773 B18 1.08688 B19 1.08653 B20 1.08698 B21 1.08608 B22 1.09068 B23 1.08959 B24 1.08959 B25 1.09068 B26 1.08608 B27 1.08698 B28 1.08653 B29 1.08688 A1 119.38764 A2 120.50041 A3 120.95539 A4 120.09945 A5 119.68997 A6 118.83054 A7 127.74315 A8 123.75519 A9 123.75519 A10 127.74315 A11 123.47528 A12 120.95539 A13 120.50041 A14 119.38764 A15 120.09945 A16 119.68997 A17 120.16387 A18 120.25802 A19 119.54646 A20 119.88027 A21 117.42318 A22 116.20257 A23 120.04224 A24 114.83367 A25 119.88027 A26 119.54646 A27 120.35434 A28 120.16387 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 0. D11 180. D12 0. D13 0. D14 0. D15 180. D16 -180. D17 -180. D18 -180. D19 -180. D20 0. D21 -180. D22 0. D23 0. D24 180. D25 180. D26 180. D27 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3931 estimate D2E/DX2 ! ! R3 R(1,30) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.3986 estimate D2E/DX2 ! ! R5 R(2,29) 1.0865 estimate D2E/DX2 ! ! R6 R(3,4) 1.3908 estimate D2E/DX2 ! ! R7 R(3,28) 1.087 estimate D2E/DX2 ! ! R8 R(4,5) 1.41 estimate D2E/DX2 ! ! R9 R(4,27) 1.0861 estimate D2E/DX2 ! ! R10 R(5,6) 1.4085 estimate D2E/DX2 ! ! R11 R(5,8) 1.462 estimate D2E/DX2 ! ! R12 R(6,7) 1.0877 estimate D2E/DX2 ! ! R13 R(8,9) 1.3541 estimate D2E/DX2 ! ! R14 R(8,26) 1.0907 estimate D2E/DX2 ! ! R15 R(9,10) 1.4422 estimate D2E/DX2 ! ! R16 R(9,25) 1.0896 estimate D2E/DX2 ! ! R17 R(10,11) 1.3541 estimate D2E/DX2 ! ! R18 R(10,24) 1.0896 estimate D2E/DX2 ! ! R19 R(11,12) 1.462 estimate D2E/DX2 ! ! R20 R(11,23) 1.0907 estimate D2E/DX2 ! ! R21 R(12,13) 1.41 estimate D2E/DX2 ! ! R22 R(12,17) 1.4085 estimate D2E/DX2 ! ! R23 R(13,14) 1.3908 estimate D2E/DX2 ! ! R24 R(13,22) 1.0861 estimate D2E/DX2 ! ! R25 R(14,15) 1.3986 estimate D2E/DX2 ! ! R26 R(14,21) 1.087 estimate D2E/DX2 ! ! R27 R(15,16) 1.3955 estimate D2E/DX2 ! ! R28 R(15,20) 1.0865 estimate D2E/DX2 ! ! R29 R(16,17) 1.3931 estimate D2E/DX2 ! ! R30 R(16,19) 1.0869 estimate D2E/DX2 ! ! R31 R(17,18) 1.0877 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0995 estimate D2E/DX2 ! ! A2 A(2,1,30) 120.1639 estimate D2E/DX2 ! ! A3 A(6,1,30) 119.7367 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3876 estimate D2E/DX2 ! ! A5 A(1,2,29) 120.3543 estimate D2E/DX2 ! ! A6 A(3,2,29) 120.258 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.5004 estimate D2E/DX2 ! ! A8 A(2,3,28) 119.9531 estimate D2E/DX2 ! ! A9 A(4,3,28) 119.5465 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.9554 estimate D2E/DX2 ! ! A11 A(3,4,27) 119.1643 estimate D2E/DX2 ! ! A12 A(5,4,27) 119.8803 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.6942 estimate D2E/DX2 ! ! A14 A(4,5,8) 123.4753 estimate D2E/DX2 ! ! A15 A(6,5,8) 118.8305 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.3629 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.69 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.9471 estimate D2E/DX2 ! ! A19 A(5,8,9) 127.7432 estimate D2E/DX2 ! ! A20 A(5,8,26) 114.8337 estimate D2E/DX2 ! ! A21 A(9,8,26) 117.4232 estimate D2E/DX2 ! ! A22 A(8,9,10) 123.7552 estimate D2E/DX2 ! ! A23 A(8,9,25) 120.0422 estimate D2E/DX2 ! ! A24 A(10,9,25) 116.2026 estimate D2E/DX2 ! ! A25 A(9,10,11) 123.7552 estimate D2E/DX2 ! ! A26 A(9,10,24) 116.2026 estimate D2E/DX2 ! ! A27 A(11,10,24) 120.0422 estimate D2E/DX2 ! ! A28 A(10,11,12) 127.7432 estimate D2E/DX2 ! ! A29 A(10,11,23) 117.4232 estimate D2E/DX2 ! ! A30 A(12,11,23) 114.8337 estimate D2E/DX2 ! ! A31 A(11,12,13) 123.4753 estimate D2E/DX2 ! ! A32 A(11,12,17) 118.8305 estimate D2E/DX2 ! ! A33 A(13,12,17) 117.6942 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.9554 estimate D2E/DX2 ! ! A35 A(12,13,22) 119.8803 estimate D2E/DX2 ! ! A36 A(14,13,22) 119.1643 estimate D2E/DX2 ! ! A37 A(13,14,15) 120.5004 estimate D2E/DX2 ! ! A38 A(13,14,21) 119.5465 estimate D2E/DX2 ! ! A39 A(15,14,21) 119.9531 estimate D2E/DX2 ! ! A40 A(14,15,16) 119.3876 estimate D2E/DX2 ! ! A41 A(14,15,20) 120.258 estimate D2E/DX2 ! ! A42 A(16,15,20) 120.3543 estimate D2E/DX2 ! ! A43 A(15,16,17) 120.0995 estimate D2E/DX2 ! ! A44 A(15,16,19) 120.1639 estimate D2E/DX2 ! ! A45 A(17,16,19) 119.7367 estimate D2E/DX2 ! ! A46 A(12,17,16) 121.3629 estimate D2E/DX2 ! ! A47 A(12,17,18) 118.9471 estimate D2E/DX2 ! ! A48 A(16,17,18) 119.69 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,29) 180.0 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(30,1,2,29) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(30,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(30,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,28) 180.0 estimate D2E/DX2 ! ! D11 D(29,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(29,2,3,28) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,27) 180.0 estimate D2E/DX2 ! ! D15 D(28,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(28,3,4,27) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(27,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(27,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,26) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,26) 0.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(5,8,9,25) 0.0 estimate D2E/DX2 ! ! D31 D(26,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(26,8,9,25) 180.0 estimate D2E/DX2 ! ! D33 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D34 D(8,9,10,24) 180.0 estimate D2E/DX2 ! ! D35 D(25,9,10,11) 180.0 estimate D2E/DX2 ! ! D36 D(25,9,10,24) 0.0 estimate D2E/DX2 ! ! D37 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D38 D(9,10,11,23) 0.0 estimate D2E/DX2 ! ! D39 D(24,10,11,12) 0.0 estimate D2E/DX2 ! ! D40 D(24,10,11,23) 180.0 estimate D2E/DX2 ! ! D41 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D42 D(10,11,12,17) 180.0 estimate D2E/DX2 ! ! D43 D(23,11,12,13) 180.0 estimate D2E/DX2 ! ! D44 D(23,11,12,17) 0.0 estimate D2E/DX2 ! ! D45 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D46 D(11,12,13,22) 0.0 estimate D2E/DX2 ! ! D47 D(17,12,13,14) 0.0 estimate D2E/DX2 ! ! D48 D(17,12,13,22) 180.0 estimate D2E/DX2 ! ! D49 D(11,12,17,16) 180.0 estimate D2E/DX2 ! ! D50 D(11,12,17,18) 0.0 estimate D2E/DX2 ! ! D51 D(13,12,17,16) 0.0 estimate D2E/DX2 ! ! D52 D(13,12,17,18) 180.0 estimate D2E/DX2 ! ! D53 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D54 D(12,13,14,21) 180.0 estimate D2E/DX2 ! ! D55 D(22,13,14,15) 180.0 estimate D2E/DX2 ! ! D56 D(22,13,14,21) 0.0 estimate D2E/DX2 ! ! D57 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D58 D(13,14,15,20) 180.0 estimate D2E/DX2 ! ! D59 D(21,14,15,16) 180.0 estimate D2E/DX2 ! ! D60 D(21,14,15,20) 0.0 estimate D2E/DX2 ! ! D61 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D62 D(14,15,16,19) 180.0 estimate D2E/DX2 ! ! D63 D(20,15,16,17) 180.0 estimate D2E/DX2 ! ! D64 D(20,15,16,19) 0.0 estimate D2E/DX2 ! ! D65 D(15,16,17,12) 0.0 estimate D2E/DX2 ! ! D66 D(15,16,17,18) 180.0 estimate D2E/DX2 ! ! D67 D(19,16,17,12) 180.0 estimate D2E/DX2 ! ! D68 D(19,16,17,18) 0.0 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. Search for a saddle point of order 1. 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 1.395534 3 6 0 1.218664 0.000000 2.081869 4 6 0 2.421811 0.000000 1.384094 5 6 0 2.442566 0.000000 -0.025745 6 6 0 1.205216 0.000000 -0.698624 7 1 0 1.197442 0.000000 -1.786328 8 6 0 3.673804 0.000000 -0.814119 9 6 0 4.949288 0.000000 -0.359313 10 6 0 6.106834 0.000000 -1.219603 11 6 0 6.039159 0.000000 -2.572056 12 6 0 7.149094 0.000000 -3.523646 13 6 0 8.505027 0.000000 -3.136965 14 6 0 9.520112 0.000000 -4.087784 15 6 0 9.214359 0.000000 -5.452596 16 6 0 7.878108 0.000000 -5.855026 17 6 0 6.861614 0.000000 -4.902471 18 1 0 5.822359 0.000000 -5.223575 19 1 0 7.626161 0.000000 -6.912303 20 1 0 10.010480 0.000000 -6.192017 21 1 0 10.557773 0.000000 -3.764074 22 1 0 8.767098 0.000000 -2.082983 23 1 0 5.047149 0.000000 -3.025366 24 1 0 7.076131 0.000000 -0.721930 25 1 0 5.146303 0.000000 0.712322 26 1 0 3.525817 0.000000 -1.894709 27 1 0 3.355446 0.000000 1.938969 28 1 0 1.229391 0.000000 3.168798 29 1 0 -0.937587 0.000000 1.944609 30 1 0 -0.939709 0.000000 -0.546131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395534 0.000000 3 C 2.412327 1.398641 0.000000 4 C 2.789424 2.421838 1.390846 0.000000 5 C 2.442702 2.825980 2.437207 1.409992 0.000000 6 C 1.393062 2.416204 2.780526 2.412015 1.408475 7 H 2.150543 3.399723 3.868256 3.398625 2.156382 8 C 3.762928 4.287121 3.796639 2.529749 1.462013 9 C 4.962314 5.251185 4.458355 3.070441 2.528818 10 C 6.227427 6.643219 5.898638 4.512054 3.853849 11 C 6.564062 7.225871 6.700462 5.360628 4.406719 12 C 7.970296 8.678011 8.160381 6.814185 5.864019 13 C 9.065100 9.637377 8.962552 7.579281 6.814185 14 C 10.360623 10.986324 10.343049 8.962552 8.160381 15 C 10.706783 11.480474 10.986324 9.637377 8.678011 16 C 9.815595 10.706783 10.360623 9.065100 7.970296 17 C 8.433028 9.313786 8.979081 7.696282 6.581066 18 H 7.822122 8.815468 8.635018 7.431354 6.200035 19 H 10.292631 11.277344 11.043150 9.793644 8.619416 20 H 11.770760 12.561077 12.072831 10.723123 9.761979 21 H 11.208694 11.751091 11.017896 9.627955 8.934858 22 H 9.011150 9.431972 8.621187 7.230719 6.650709 23 H 5.884433 6.709551 6.382880 5.131836 3.972603 24 H 7.112863 7.386155 6.493937 5.108624 4.685573 25 H 5.195367 5.191456 4.159569 2.806089 2.802666 26 H 4.002662 4.822560 4.597405 3.459679 2.160198 27 H 3.875386 3.399167 2.141555 1.086075 2.166437 28 H 3.398924 2.157746 1.086982 2.146400 3.417148 29 H 2.158837 1.086533 2.160615 3.405838 3.912510 30 H 1.086882 2.157108 3.400729 3.876285 3.422073 6 7 8 9 10 6 C 0.000000 7 H 1.087732 0.000000 8 C 2.471288 2.660368 0.000000 9 C 3.759416 4.014065 1.354145 0.000000 10 C 4.929227 4.941994 2.466587 1.442224 0.000000 11 C 5.184279 4.905057 2.947074 2.466587 1.354145 12 C 6.581066 6.200035 4.406719 3.853849 2.528818 13 C 7.696282 7.431354 5.360628 4.512054 3.070441 14 C 8.979081 8.635018 6.700462 5.898638 4.458355 15 C 9.313786 8.815468 7.225871 6.643219 5.251185 16 C 8.433028 7.822122 6.564062 6.227427 4.962314 17 C 7.047494 6.464765 5.184279 4.929227 3.759416 18 H 6.464765 5.762336 4.905057 4.941994 4.014065 19 H 8.935230 8.222168 7.266978 7.078653 5.891960 20 H 10.378345 9.852905 8.311152 7.722442 6.321658 21 H 9.842119 9.566989 7.489410 6.561060 5.126909 22 H 7.687556 7.575467 5.248967 4.188879 2.796861 23 H 4.491567 4.044188 2.603015 2.667848 2.093731 24 H 5.870961 5.974272 3.403576 2.157534 1.089594 25 H 4.186041 4.672981 2.120914 1.089594 2.157534 26 H 2.610710 2.330896 1.090676 2.093731 2.667848 27 H 3.402996 4.305208 2.771434 2.796861 4.188879 28 H 3.867498 4.955229 4.673199 5.126909 6.561060 29 H 3.402688 4.298633 5.373594 6.321658 7.722442 30 H 2.150339 2.470932 4.621290 5.891960 7.078653 11 12 13 14 15 11 C 0.000000 12 C 1.462013 0.000000 13 C 2.529749 1.409992 0.000000 14 C 3.796639 2.437207 1.390846 0.000000 15 C 4.287121 2.825980 2.421838 1.398641 0.000000 16 C 3.762928 2.442702 2.789424 2.412327 1.395534 17 C 2.471288 1.408475 2.412015 2.780526 2.416204 18 H 2.660368 2.156382 3.398625 3.868256 3.399723 19 H 4.621290 3.422073 3.876285 3.400729 2.157108 20 H 5.373594 3.912510 3.405838 2.160615 1.086533 21 H 4.673199 3.417148 2.146400 1.086982 2.157746 22 H 2.771434 2.166437 1.086075 2.141555 3.399167 23 H 1.090676 2.160198 3.459679 4.597405 4.822560 24 H 2.120914 2.802666 2.806089 4.159569 5.191456 25 H 3.403576 4.685573 5.108624 6.493937 7.386155 26 H 2.603015 3.972603 5.131836 6.382880 6.709551 27 H 5.248967 6.650709 7.230719 8.621187 9.431972 28 H 7.489410 8.934858 9.627955 11.017896 11.751091 29 H 8.311152 9.761979 10.723123 12.072831 12.561077 30 H 7.266978 8.619416 9.793644 11.043150 11.277344 16 17 18 19 20 16 C 0.000000 17 C 1.393062 0.000000 18 H 2.150543 1.087732 0.000000 19 H 1.086882 2.150339 2.470932 0.000000 20 H 2.158837 3.402688 4.298633 2.490741 0.000000 21 H 3.398924 3.867498 4.955229 4.301824 2.488862 22 H 3.875386 3.402996 4.305208 4.962265 4.293036 23 H 4.002662 2.610710 2.330896 4.664717 5.887473 24 H 5.195367 4.186041 4.672981 6.214760 6.207436 25 H 7.112863 5.870961 5.974272 8.017768 8.445716 26 H 5.884433 4.491567 4.044188 6.479898 7.779314 27 H 9.011150 7.687556 7.575467 9.827717 10.507255 28 H 11.208694 9.842119 9.566989 11.939316 12.834811 29 H 11.770760 10.378345 9.852905 12.320011 13.640560 30 H 10.292631 8.935230 8.222168 10.672501 12.320011 21 22 23 24 25 21 H 0.000000 22 H 2.456132 0.000000 23 H 5.559916 3.837461 0.000000 24 H 4.623470 2.170676 3.069623 0.000000 25 H 7.022972 4.574263 3.739003 2.404436 0.000000 26 H 7.276190 5.244662 1.895478 3.739003 3.069623 27 H 9.186851 6.742557 5.244662 4.574263 2.170676 28 H 11.622540 9.186851 7.276190 7.022972 4.623470 29 H 12.834811 10.507255 7.779314 8.445716 6.207436 30 H 11.939316 9.827717 6.479898 8.017768 6.214760 26 27 28 29 30 26 H 0.000000 27 H 3.837461 0.000000 28 H 5.559916 2.456132 0.000000 29 H 5.887473 4.293036 2.488862 0.000000 30 H 4.664717 4.962265 4.301824 2.490741 0.000000 Stoichiometry C16H14 Framework group C2V[SGV(C16H14)] Deg. of freedom 29 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 4.907798 1.482921 2 6 0 0.000000 5.740237 0.362849 3 6 0 0.000000 5.171525 -0.914947 4 6 0 0.000000 3.789641 -1.072585 5 6 0 0.000000 2.932009 0.046588 6 6 0 0.000000 3.523747 1.324730 7 1 0 0.000000 2.881168 2.202371 8 6 0 0.000000 1.473537 -0.055090 9 6 0 0.000000 0.721112 -1.180953 10 6 0 -0.000000 -0.721112 -1.180953 11 6 0 -0.000000 -1.473537 -0.055090 12 6 0 -0.000000 -2.932009 0.046588 13 6 0 -0.000000 -3.789641 -1.072585 14 6 0 -0.000000 -5.171525 -0.914947 15 6 0 -0.000000 -5.740237 0.362849 16 6 0 -0.000000 -4.907798 1.482921 17 6 0 -0.000000 -3.523747 1.324730 18 1 0 -0.000000 -2.881168 2.202371 19 1 0 -0.000000 -5.336250 2.481790 20 1 0 -0.000000 -6.820280 0.481428 21 1 0 -0.000000 -5.811270 -1.793727 22 1 0 -0.000000 -3.371279 -2.074848 23 1 0 -0.000000 -0.947739 0.900478 24 1 0 0.000000 -1.202218 -2.158579 25 1 0 0.000000 1.202218 -2.158579 26 1 0 0.000000 0.947739 0.900478 27 1 0 0.000000 3.371279 -2.074848 28 1 0 0.000000 5.811270 -1.793727 29 1 0 0.000000 6.820280 0.481428 30 1 0 0.000000 5.336250 2.481790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2146238 0.1585286 0.1479388 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 32 symmetry adapted cartesian basis functions of B1 symmetry. There are 102 symmetry adapted cartesian basis functions of B2 symmetry. There are 102 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 32 symmetry adapted basis functions of B1 symmetry. There are 102 symmetry adapted basis functions of B2 symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 877.8343016897 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= 268 RedAO= T EigKep= 4.47D-04 NBF= 102 32 32 102 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 102 32 32 102 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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 (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (A2) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.109016059 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19846 -10.19846 -10.19139 -10.19109 -10.19032 Alpha occ. eigenvalues -- -10.19024 -10.18984 -10.18984 -10.18942 -10.18942 Alpha occ. eigenvalues -- -10.18888 -10.18888 -10.18860 -10.18860 -10.18850 Alpha occ. eigenvalues -- -10.18850 -0.85671 -0.85429 -0.81380 -0.77641 Alpha occ. eigenvalues -- -0.74646 -0.74338 -0.74225 -0.69720 -0.64298 Alpha occ. eigenvalues -- -0.61026 -0.60382 -0.59266 -0.57670 -0.53183 Alpha occ. eigenvalues -- -0.52288 -0.50232 -0.47986 -0.46350 -0.45674 Alpha occ. eigenvalues -- -0.44247 -0.43801 -0.41975 -0.41948 -0.41402 Alpha occ. eigenvalues -- -0.41255 -0.37614 -0.37405 -0.36946 -0.36266 Alpha occ. eigenvalues -- -0.34646 -0.34232 -0.33939 -0.33113 -0.32671 Alpha occ. eigenvalues -- -0.28526 -0.24973 -0.24959 -0.24642 -0.18990 Alpha virt. eigenvalues -- -0.06332 -0.00278 0.00212 0.00420 0.04576 Alpha virt. eigenvalues -- 0.08623 0.09392 0.09596 0.10545 0.12696 Alpha virt. eigenvalues -- 0.12823 0.14762 0.15442 0.16498 0.16890 Alpha virt. eigenvalues -- 0.17287 0.17952 0.18434 0.18833 0.21081 Alpha virt. eigenvalues -- 0.21767 0.25638 0.26185 0.27969 0.28076 Alpha virt. eigenvalues -- 0.30082 0.30455 0.31503 0.33356 0.34478 Alpha virt. eigenvalues -- 0.34916 0.37998 0.41098 0.41845 0.43971 Alpha virt. eigenvalues -- 0.49304 0.50890 0.52096 0.52306 0.53246 Alpha virt. eigenvalues -- 0.54092 0.54985 0.55248 0.56274 0.57072 Alpha virt. eigenvalues -- 0.57490 0.57494 0.58049 0.58769 0.59211 Alpha virt. eigenvalues -- 0.59229 0.59854 0.59955 0.60333 0.60629 Alpha virt. eigenvalues -- 0.61452 0.61746 0.61943 0.62539 0.62849 Alpha virt. eigenvalues -- 0.63623 0.64624 0.65288 0.65958 0.66641 Alpha virt. eigenvalues -- 0.68185 0.70638 0.72550 0.75273 0.77137 Alpha virt. eigenvalues -- 0.78895 0.80545 0.82429 0.83353 0.83363 Alpha virt. eigenvalues -- 0.83906 0.84179 0.84959 0.85239 0.86404 Alpha virt. eigenvalues -- 0.89344 0.90649 0.91165 0.91939 0.92673 Alpha virt. eigenvalues -- 0.94127 0.94396 0.94549 0.94999 0.97833 Alpha virt. eigenvalues -- 0.99374 1.00722 1.01846 1.04139 1.05583 Alpha virt. eigenvalues -- 1.05903 1.11812 1.11960 1.13544 1.14345 Alpha virt. eigenvalues -- 1.16652 1.17950 1.18415 1.19624 1.22244 Alpha virt. eigenvalues -- 1.23113 1.25201 1.25721 1.29019 1.32103 Alpha virt. eigenvalues -- 1.32593 1.35265 1.36188 1.43453 1.43517 Alpha virt. eigenvalues -- 1.43909 1.44091 1.46304 1.46611 1.47683 Alpha virt. eigenvalues -- 1.48341 1.49388 1.49389 1.51375 1.51470 Alpha virt. eigenvalues -- 1.52132 1.54118 1.57301 1.58179 1.68290 Alpha virt. eigenvalues -- 1.73792 1.78720 1.80361 1.80916 1.81224 Alpha virt. eigenvalues -- 1.82551 1.86231 1.88373 1.89854 1.90064 Alpha virt. eigenvalues -- 1.91148 1.92087 1.92088 1.95110 1.97815 Alpha virt. eigenvalues -- 1.98008 2.00832 2.03568 2.05352 2.05499 Alpha virt. eigenvalues -- 2.10978 2.11293 2.12453 2.13916 2.14444 Alpha virt. eigenvalues -- 2.14624 2.15908 2.16401 2.17389 2.21612 Alpha virt. eigenvalues -- 2.25142 2.25272 2.27475 2.28610 2.31076 Alpha virt. eigenvalues -- 2.31391 2.31704 2.36883 2.37724 2.41593 Alpha virt. eigenvalues -- 2.47843 2.50164 2.51918 2.53903 2.56620 Alpha virt. eigenvalues -- 2.59112 2.59506 2.64293 2.65698 2.65940 Alpha virt. eigenvalues -- 2.66903 2.69407 2.72501 2.73948 2.75021 Alpha virt. eigenvalues -- 2.75637 2.76514 2.77935 2.85105 2.90321 Alpha virt. eigenvalues -- 2.95476 3.00570 3.15915 3.16878 3.23938 Alpha virt. eigenvalues -- 3.41742 3.43857 4.07536 4.08513 4.09638 Alpha virt. eigenvalues -- 4.10513 4.11637 4.12083 4.12777 4.20105 Alpha virt. eigenvalues -- 4.22596 4.33047 4.33051 4.36023 4.42489 Alpha virt. eigenvalues -- 4.51396 4.71260 4.73238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873812 0.547248 -0.024544 -0.043331 -0.010019 0.507039 2 C 0.547248 4.863022 0.541597 -0.036577 -0.033688 -0.034994 3 C -0.024544 0.541597 4.871202 0.520198 -0.008512 -0.046638 4 C -0.043331 -0.036577 0.520198 5.030553 0.524162 -0.064507 5 C -0.010019 -0.033688 -0.008512 0.524162 4.585068 0.501703 6 C 0.507039 -0.034994 -0.046638 -0.064507 0.501703 5.050540 7 H -0.046788 0.004835 0.000303 0.006387 -0.043664 0.352765 8 C 0.006435 0.000468 0.007369 -0.067595 0.394945 -0.039241 9 C -0.000303 0.000022 0.000135 -0.016347 -0.014713 0.008053 10 C 0.000002 0.000000 -0.000003 0.000466 0.003702 -0.000240 11 C -0.000000 0.000000 0.000000 -0.000020 0.000584 0.000026 12 C -0.000000 0.000000 -0.000000 -0.000000 -0.000006 0.000000 13 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 H -0.000000 0.000000 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 H -0.000001 0.000000 -0.000000 -0.000002 0.000464 -0.000006 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000093 0.000001 25 H 0.000007 -0.000006 0.000104 0.003141 -0.011670 0.000103 26 H 0.000334 -0.000008 -0.000158 0.006539 -0.042796 -0.010608 27 H 0.000222 0.004901 -0.049271 0.350181 -0.036092 0.006593 28 H 0.004568 -0.042993 0.357262 -0.038774 0.003121 0.000883 29 H -0.042890 0.358911 -0.042903 0.004728 0.000669 0.004666 30 H 0.357198 -0.043043 0.004610 0.000814 0.003310 -0.038600 7 8 9 10 11 12 1 C -0.046788 0.006435 -0.000303 0.000002 -0.000000 -0.000000 2 C 0.004835 0.000468 0.000022 0.000000 0.000000 0.000000 3 C 0.000303 0.007369 0.000135 -0.000003 0.000000 -0.000000 4 C 0.006387 -0.067595 -0.016347 0.000466 -0.000020 -0.000000 5 C -0.043664 0.394945 -0.014713 0.003702 0.000584 -0.000006 6 C 0.352765 -0.039241 0.008053 -0.000240 0.000026 0.000000 7 H 0.608141 -0.011406 0.000195 -0.000005 -0.000004 -0.000000 8 C -0.011406 5.067695 0.573216 -0.019561 -0.021959 0.000584 9 C 0.000195 0.573216 4.951459 0.407297 -0.019561 0.003702 10 C -0.000005 -0.019561 0.407297 4.951459 0.573216 -0.014713 11 C -0.000004 -0.021959 -0.019561 0.573216 5.067695 0.394945 12 C -0.000000 0.000584 0.003702 -0.014713 0.394945 4.585068 13 C -0.000000 -0.000020 0.000466 -0.016347 -0.067595 0.524162 14 C 0.000000 0.000000 -0.000003 0.000135 0.007369 -0.008512 15 C 0.000000 0.000000 0.000000 0.000022 0.000468 -0.033688 16 C -0.000000 -0.000000 0.000002 -0.000303 0.006435 -0.010019 17 C -0.000000 0.000026 -0.000240 0.008053 -0.039241 0.501703 18 H 0.000000 -0.000004 -0.000005 0.000195 -0.011406 -0.043664 19 H -0.000000 -0.000000 -0.000000 0.000002 -0.000172 0.003310 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000669 21 H -0.000000 -0.000000 -0.000000 0.000003 -0.000190 0.003121 22 H 0.000000 0.000004 0.000024 0.005642 -0.015008 -0.036092 23 H 0.000001 0.004686 -0.015094 -0.057730 0.344755 -0.042796 24 H 0.000000 0.005253 -0.043613 0.357302 -0.051297 -0.011670 25 H 0.000006 -0.051297 0.357302 -0.043613 0.005253 -0.000093 26 H 0.008372 0.344755 -0.057730 -0.015094 0.004686 0.000464 27 H -0.000171 -0.015008 0.005642 0.000024 0.000004 0.000000 28 H 0.000018 -0.000190 0.000003 -0.000000 -0.000000 -0.000000 29 H -0.000180 0.000005 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.005675 -0.000172 0.000002 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 2 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 6 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 8 C -0.000020 0.000000 0.000000 -0.000000 0.000026 -0.000004 9 C 0.000466 -0.000003 0.000000 0.000002 -0.000240 -0.000005 10 C -0.016347 0.000135 0.000022 -0.000303 0.008053 0.000195 11 C -0.067595 0.007369 0.000468 0.006435 -0.039241 -0.011406 12 C 0.524162 -0.008512 -0.033688 -0.010019 0.501703 -0.043664 13 C 5.030553 0.520198 -0.036577 -0.043331 -0.064507 0.006387 14 C 0.520198 4.871202 0.541597 -0.024544 -0.046638 0.000303 15 C -0.036577 0.541597 4.863022 0.547248 -0.034994 0.004835 16 C -0.043331 -0.024544 0.547248 4.873812 0.507039 -0.046788 17 C -0.064507 -0.046638 -0.034994 0.507039 5.050540 0.352765 18 H 0.006387 0.000303 0.004835 -0.046788 0.352765 0.608141 19 H 0.000814 0.004610 -0.043043 0.357198 -0.038600 -0.005675 20 H 0.004728 -0.042903 0.358911 -0.042890 0.004666 -0.000180 21 H -0.038774 0.357262 -0.042993 0.004568 0.000883 0.000018 22 H 0.350181 -0.049271 0.004901 0.000222 0.006593 -0.000171 23 H 0.006539 -0.000158 -0.000008 0.000334 -0.010608 0.008372 24 H 0.003141 0.000104 -0.000006 0.000007 0.000103 0.000006 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000000 26 H -0.000002 -0.000000 0.000000 -0.000001 -0.000006 0.000001 27 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 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 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 2 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000000 5 C -0.000000 -0.000000 -0.000000 0.000000 0.000464 -0.000093 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000006 0.000001 7 H -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 8 C -0.000000 0.000000 -0.000000 0.000004 0.004686 0.005253 9 C -0.000000 -0.000000 -0.000000 0.000024 -0.015094 -0.043613 10 C 0.000002 -0.000000 0.000003 0.005642 -0.057730 0.357302 11 C -0.000172 0.000005 -0.000190 -0.015008 0.344755 -0.051297 12 C 0.003310 0.000669 0.003121 -0.036092 -0.042796 -0.011670 13 C 0.000814 0.004728 -0.038774 0.350181 0.006539 0.003141 14 C 0.004610 -0.042903 0.357262 -0.049271 -0.000158 0.000104 15 C -0.043043 0.358911 -0.042993 0.004901 -0.000008 -0.000006 16 C 0.357198 -0.042890 0.004568 0.000222 0.000334 0.000007 17 C -0.038600 0.004666 0.000883 0.006593 -0.010608 0.000103 18 H -0.005675 -0.000180 0.000018 -0.000171 0.008372 0.000006 19 H 0.597006 -0.005468 -0.000189 0.000017 -0.000010 0.000000 20 H -0.005468 0.598266 -0.005423 -0.000179 -0.000000 -0.000000 21 H -0.000189 -0.005423 0.597152 -0.005565 0.000003 0.000005 22 H 0.000017 -0.000179 -0.005565 0.606018 -0.000067 0.004606 23 H -0.000010 -0.000000 0.000003 -0.000067 0.619592 0.006451 24 H 0.000000 -0.000000 0.000005 0.004606 0.006451 0.608657 25 H 0.000000 -0.000000 0.000000 0.000005 -0.000027 -0.006457 26 H 0.000000 0.000000 0.000000 0.000001 0.005596 -0.000027 27 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000005 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 0.000007 0.000334 0.000222 0.004568 -0.042890 0.357198 2 C -0.000006 -0.000008 0.004901 -0.042993 0.358911 -0.043043 3 C 0.000104 -0.000158 -0.049271 0.357262 -0.042903 0.004610 4 C 0.003141 0.006539 0.350181 -0.038774 0.004728 0.000814 5 C -0.011670 -0.042796 -0.036092 0.003121 0.000669 0.003310 6 C 0.000103 -0.010608 0.006593 0.000883 0.004666 -0.038600 7 H 0.000006 0.008372 -0.000171 0.000018 -0.000180 -0.005675 8 C -0.051297 0.344755 -0.015008 -0.000190 0.000005 -0.000172 9 C 0.357302 -0.057730 0.005642 0.000003 -0.000000 0.000002 10 C -0.043613 -0.015094 0.000024 -0.000000 -0.000000 -0.000000 11 C 0.005253 0.004686 0.000004 -0.000000 0.000000 -0.000000 12 C -0.000093 0.000464 0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000002 0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000001 -0.000006 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000001 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 0.000005 0.000001 0.000000 -0.000000 -0.000000 0.000000 23 H -0.000027 0.005596 0.000001 0.000000 0.000000 0.000000 24 H -0.006457 -0.000027 0.000005 0.000000 -0.000000 0.000000 25 H 0.608657 0.006451 0.004606 0.000005 -0.000000 0.000000 26 H 0.006451 0.619592 -0.000067 0.000003 -0.000000 -0.000010 27 H 0.004606 -0.000067 0.606018 -0.005565 -0.000179 0.000017 28 H 0.000005 0.000003 -0.005565 0.597152 -0.005423 -0.000189 29 H -0.000000 -0.000000 -0.000179 -0.005423 0.598266 -0.005468 30 H 0.000000 -0.000010 0.000017 -0.000189 -0.005468 0.597006 Mulliken charges: 1 1 C -0.128991 2 C -0.129695 3 C -0.130751 4 C -0.180016 5 C 0.183525 6 C -0.197537 7 H 0.126871 8 C -0.178986 9 C -0.139912 10 C -0.139912 11 C -0.178986 12 C 0.183525 13 C -0.180016 14 C -0.130751 15 C -0.129695 16 C -0.128991 17 C -0.197537 18 H 0.126871 19 H 0.130200 20 H 0.129798 21 H 0.130121 22 H 0.128139 23 H 0.129712 24 H 0.127522 25 H 0.127522 26 H 0.129712 27 H 0.128139 28 H 0.130121 29 H 0.129798 30 H 0.130200 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001209 2 C 0.000103 3 C -0.000631 4 C -0.051877 5 C 0.183525 6 C -0.070666 8 C -0.049274 9 C -0.012390 10 C -0.012390 11 C -0.049274 12 C 0.183525 13 C -0.051877 14 C -0.000631 15 C 0.000103 16 C 0.001209 17 C -0.070666 Electronic spatial extent (au): = 6845.0932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0268 Tot= 0.0268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.7438 YY= -81.1478 ZZ= -82.0881 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7506 YY= 6.8455 ZZ= 5.9051 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.9845 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0470 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6181 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.4669 YYYY= -7748.3697 ZZZZ= -698.2652 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1609.7988 XXZZ= -155.9564 YYZZ= -1417.7699 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 8.778343016897D+02 E-N=-3.185990097005D+03 KE= 6.120331813332D+02 Symmetry A1 KE= 2.984818469901D+02 Symmetry A2 KE= 8.706115411910D+00 Symmetry B1 KE= 8.317900147131D+00 Symmetry B2 KE= 2.965273187841D+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 0.000002963 -0.000000000 -0.000040685 2 6 -0.000160733 -0.000000000 -0.000069602 3 6 0.000302305 -0.000000000 -0.000042993 4 6 -0.000322822 -0.000000000 0.000434116 5 6 0.000962899 -0.000000000 -0.000485445 6 6 -0.000212893 -0.000000000 0.000028238 7 1 -0.000021302 -0.000000000 -0.000007796 8 6 -0.003241024 -0.000000000 0.005160295 9 6 -0.007245381 -0.000000000 0.003119578 10 6 0.005076405 -0.000000000 -0.006037998 11 6 0.005875695 -0.000000000 -0.001615268 12 6 -0.000742493 0.000000000 0.000782006 13 6 0.000508766 -0.000000000 -0.000183923 14 6 -0.000128343 -0.000000000 0.000277065 15 6 -0.000020295 -0.000000000 -0.000173976 16 6 -0.000039812 -0.000000000 -0.000008895 17 6 0.000088430 -0.000000000 -0.000195706 18 1 -0.000001322 0.000000000 -0.000022646 19 1 0.000001053 0.000000000 -0.000006396 20 1 0.000001112 0.000000000 -0.000000753 21 1 0.000010979 0.000000000 0.000006005 22 1 -0.000045414 0.000000000 -0.000016666 23 1 0.003912510 0.000000000 -0.001875087 24 1 -0.000778824 0.000000000 -0.001123340 25 1 -0.000851030 0.000000000 -0.001069676 26 1 -0.002923682 0.000000000 0.003205585 27 1 -0.000002862 0.000000000 -0.000048291 28 1 0.000002584 0.000000000 0.000012244 29 1 -0.000001042 0.000000000 0.000000848 30 1 -0.000006428 0.000000000 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.007245381 RMS 0.001644402 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020529883 RMS 0.003355404 Search for a saddle point. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01268 0.01268 0.01530 0.01754 0.01754 Eigenvalues --- 0.01993 0.01993 0.01998 0.01998 0.02067 Eigenvalues --- 0.02067 0.02086 0.02086 0.02126 0.02126 Eigenvalues --- 0.02133 0.02133 0.02134 0.02134 0.02147 Eigenvalues --- 0.02147 0.02164 0.02164 0.02168 0.02168 Eigenvalues --- 0.02695 0.02695 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 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23464 Eigenvalues --- 0.23464 0.25000 0.25000 0.34735 0.34735 Eigenvalues --- 0.34860 0.34860 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35270 0.36714 0.36714 0.39282 Eigenvalues --- 0.41104 0.41104 0.41640 0.41640 0.44846 Eigenvalues --- 0.44846 0.45287 0.45287 0.46348 0.46348 Eigenvalues --- 0.47005 0.47005 0.54149 0.54149 Eigenvectors required to have negative eigenvalues: D42 D44 D41 D43 D27 1 0.47001 0.47001 0.47001 0.47001 0.17056 D28 D25 D26 D34 D33 1 0.17056 0.17056 0.17056 0.00000 0.00000 RFO step: Lambda0=1.268449689D-02 Lambda=-6.75406078D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21864498 RMS(Int)= 0.00542919 Iteration 2 RMS(Cart)= 0.02040782 RMS(Int)= 0.00004517 Iteration 3 RMS(Cart)= 0.00016787 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.51D-01 for atom 22. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 -0.00001 0.00000 -0.00003 -0.00003 2.63715 R2 2.63251 -0.00002 0.00000 -0.00003 -0.00003 2.63248 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.64305 0.00017 0.00000 0.00034 0.00034 2.64339 R5 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R6 2.62832 -0.00018 0.00000 -0.00037 -0.00037 2.62795 R7 2.05410 0.00001 0.00000 0.00003 0.00003 2.05413 R8 2.66450 0.00030 0.00000 0.00067 0.00067 2.66517 R9 2.05238 -0.00003 0.00000 -0.00008 -0.00008 2.05231 R10 2.66163 0.00023 0.00000 0.00052 0.00052 2.66215 R11 2.76280 -0.00058 0.00000 -0.00154 -0.00154 2.76126 R12 2.05552 0.00001 0.00000 0.00002 0.00002 2.05554 R13 2.55896 0.00256 0.00000 0.00467 0.00467 2.56363 R14 2.06108 -0.00278 0.00000 -0.00785 -0.00785 2.05323 R15 2.72541 0.01709 0.00000 0.04278 0.04278 2.76819 R16 2.05903 -0.00121 0.00000 -0.00339 -0.00339 2.05564 R17 2.55896 0.00256 0.00000 0.00467 0.00467 2.56363 R18 2.05903 -0.00121 0.00000 -0.00339 -0.00339 2.05564 R19 2.76280 -0.00058 0.00000 -0.00154 -0.00154 2.76126 R20 2.06108 -0.00278 0.00000 -0.00785 -0.00785 2.05323 R21 2.66450 0.00030 0.00000 0.00067 0.00067 2.66517 R22 2.66163 0.00023 0.00000 0.00052 0.00052 2.66215 R23 2.62832 -0.00018 0.00000 -0.00037 -0.00037 2.62795 R24 2.05238 -0.00003 0.00000 -0.00008 -0.00008 2.05231 R25 2.64305 0.00017 0.00000 0.00034 0.00034 2.64339 R26 2.05410 0.00001 0.00000 0.00003 0.00003 2.05413 R27 2.63718 -0.00001 0.00000 -0.00003 -0.00003 2.63715 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63251 -0.00002 0.00000 -0.00003 -0.00003 2.63248 R30 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R31 2.05552 0.00001 0.00000 0.00002 0.00002 2.05554 A1 2.09613 0.00000 0.00000 -0.00001 -0.00001 2.09612 A2 2.09726 -0.00000 0.00000 -0.00001 -0.00001 2.09724 A3 2.08980 0.00000 0.00000 0.00002 0.00002 2.08982 A4 2.08371 -0.00001 0.00000 -0.00009 -0.00009 2.08362 A5 2.10058 0.00000 0.00000 0.00005 0.00005 2.10062 A6 2.09890 0.00000 0.00000 0.00004 0.00004 2.09894 A7 2.10313 0.00004 0.00000 0.00011 0.00011 2.10324 A8 2.09358 -0.00002 0.00000 -0.00004 -0.00004 2.09354 A9 2.08648 -0.00002 0.00000 -0.00007 -0.00007 2.08641 A10 2.11107 0.00006 0.00000 0.00025 0.00025 2.11132 A11 2.07981 0.00001 0.00000 0.00012 0.00012 2.07993 A12 2.09231 -0.00007 0.00000 -0.00037 -0.00037 2.09193 A13 2.05415 -0.00016 0.00000 -0.00060 -0.00060 2.05355 A14 2.15505 0.00017 0.00000 0.00063 0.00063 2.15568 A15 2.07398 -0.00000 0.00000 -0.00003 -0.00003 2.07395 A16 2.11818 0.00007 0.00000 0.00034 0.00034 2.11852 A17 2.08898 -0.00006 0.00000 -0.00030 -0.00030 2.08868 A18 2.07602 -0.00001 0.00000 -0.00004 -0.00004 2.07598 A19 2.22954 -0.00237 0.00000 -0.01046 -0.01046 2.21908 A20 2.00423 -0.00225 0.00000 -0.01536 -0.01536 1.98887 A21 2.04942 0.00462 0.00000 0.02582 0.02582 2.07524 A22 2.15994 0.02053 0.00000 0.09054 0.09054 2.25047 A23 2.09513 -0.01093 0.00000 -0.04924 -0.04924 2.04589 A24 2.02812 -0.00960 0.00000 -0.04130 -0.04130 1.98682 A25 2.15994 0.02053 0.00000 0.09054 0.09054 2.25047 A26 2.02812 -0.00960 0.00000 -0.04130 -0.04130 1.98682 A27 2.09513 -0.01093 0.00000 -0.04924 -0.04924 2.04589 A28 2.22954 -0.00237 0.00000 -0.01046 -0.01046 2.21908 A29 2.04942 0.00462 0.00000 0.02582 0.02582 2.07524 A30 2.00423 -0.00225 0.00000 -0.01536 -0.01536 1.98887 A31 2.15505 0.00017 0.00000 0.00063 0.00063 2.15568 A32 2.07398 -0.00000 0.00000 -0.00003 -0.00003 2.07395 A33 2.05415 -0.00016 0.00000 -0.00060 -0.00060 2.05355 A34 2.11107 0.00006 0.00000 0.00025 0.00025 2.11132 A35 2.09231 -0.00007 0.00000 -0.00037 -0.00037 2.09193 A36 2.07981 0.00001 0.00000 0.00012 0.00012 2.07993 A37 2.10313 0.00004 0.00000 0.00011 0.00011 2.10324 A38 2.08648 -0.00002 0.00000 -0.00007 -0.00007 2.08641 A39 2.09358 -0.00002 0.00000 -0.00004 -0.00004 2.09354 A40 2.08371 -0.00001 0.00000 -0.00009 -0.00009 2.08362 A41 2.09890 0.00000 0.00000 0.00004 0.00004 2.09894 A42 2.10058 0.00000 0.00000 0.00005 0.00005 2.10062 A43 2.09613 0.00000 0.00000 -0.00001 -0.00001 2.09612 A44 2.09726 -0.00000 0.00000 -0.00001 -0.00001 2.09724 A45 2.08980 0.00000 0.00000 0.00002 0.00002 2.08982 A46 2.11818 0.00007 0.00000 0.00034 0.00034 2.11852 A47 2.07602 -0.00001 0.00000 -0.00004 -0.00004 2.07598 A48 2.08898 -0.00006 0.00000 -0.00030 -0.00030 2.08868 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.02890 -0.02890 -0.02890 D26 3.14159 0.00000 0.00000 -0.02890 -0.02890 3.11269 D27 3.14159 -0.00000 0.00000 -0.02890 -0.02890 3.11269 D28 -0.00000 0.00000 0.00000 -0.02890 -0.02890 -0.02890 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.07963 -0.07963 -0.07963 D42 3.14159 0.00000 0.00000 -0.07963 -0.07963 3.06196 D43 3.14159 -0.00000 0.00000 -0.07963 -0.07963 3.06196 D44 0.00000 -0.00000 0.00000 -0.07963 -0.07963 -0.07963 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D49 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D57 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D61 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D68 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.020530 0.000450 NO RMS Force 0.003355 0.000300 NO Maximum Displacement 0.736664 0.001800 NO RMS Displacement 0.232336 0.001200 NO Predicted change in Energy=-3.291909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117801 0.063798 0.257965 2 6 0 0.021575 0.005837 1.645298 3 6 0 1.302372 -0.053743 2.204503 4 6 0 2.429146 -0.055437 1.389465 5 6 0 2.309337 0.002594 -0.014587 6 6 0 1.011080 0.062087 -0.558247 7 1 0 0.894399 0.107470 -1.638762 8 6 0 3.454176 0.003973 -0.922574 9 6 0 4.767831 -0.016713 -0.584507 10 6 0 5.943544 -0.016244 -1.458300 11 6 0 5.998646 0.004989 -2.813630 12 6 0 7.198198 0.004546 -3.648001 13 6 0 8.507717 0.074551 -3.129017 14 6 0 9.613076 0.070446 -3.972860 15 6 0 9.447325 -0.003553 -5.359854 16 6 0 8.159458 -0.073510 -5.892754 17 6 0 7.052366 -0.069381 -5.047231 18 1 0 6.051665 -0.124170 -5.470057 19 1 0 8.015987 -0.131413 -6.968577 20 1 0 10.313780 -0.006482 -6.015451 21 1 0 10.612037 0.125284 -3.547845 22 1 0 8.661487 0.132690 -2.055496 23 1 0 5.069637 0.024847 -3.376727 24 1 0 6.889795 -0.035868 -0.922083 25 1 0 5.008411 -0.036619 0.476167 26 1 0 3.182888 0.024094 -1.974490 27 1 0 3.413129 -0.102281 1.846691 28 1 0 1.421651 -0.099163 3.283983 29 1 0 -0.856048 0.006932 2.285872 30 1 0 -1.106957 0.110438 -0.190060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395521 0.000000 3 C 2.412410 1.398822 0.000000 4 C 2.789525 2.421901 1.390650 0.000000 5 C 2.443160 2.826497 2.437521 1.410349 0.000000 6 C 1.393046 2.416174 2.780478 2.412117 1.408751 7 H 2.150356 3.399588 3.868219 3.398845 2.156617 8 C 3.762482 4.286807 3.796340 2.529771 1.461198 9 C 4.958391 5.243995 4.448523 3.060640 2.523762 10 C 6.300150 6.685995 5.912530 4.523528 3.910515 11 C 6.844639 7.457038 6.873143 5.514617 4.630945 12 C 8.293607 8.917563 8.307584 6.937112 6.091195 13 C 9.266678 9.737217 8.965482 7.575130 6.937201 14 C 10.610838 11.115969 10.355821 8.965446 8.307655 15 C 11.093064 11.743808 11.115857 9.737087 8.917556 16 C 10.313254 11.092956 10.610635 9.266473 8.293525 17 C 8.920434 9.707092 9.254746 7.924988 6.915853 18 H 8.420682 9.327763 9.025498 7.757604 6.616891 19 H 10.882073 11.752799 11.367675 10.053628 8.996765 20 H 12.172862 12.830304 12.197349 10.816775 10.004077 21 H 11.384964 11.795799 10.944926 9.558734 9.024067 22 H 9.079249 9.400003 8.505229 7.123569 6.673234 23 H 6.334194 7.120676 6.734136 5.449333 4.350142 24 H 7.106958 7.332505 6.402746 5.024045 4.669649 25 H 5.131836 5.122226 4.089273 2.736252 2.743606 26 H 3.984969 4.805944 4.583272 3.448282 2.145874 27 H 3.875449 3.399249 2.141420 1.086035 2.166497 28 H 3.399009 2.157900 1.087000 2.146195 3.417441 29 H 2.158853 1.086535 2.160805 3.405867 3.913028 30 H 1.086890 2.157096 3.400846 3.876395 3.422497 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 C 2.470796 2.660094 0.000000 9 C 3.757670 4.016261 1.356616 0.000000 10 C 5.014523 5.053884 2.546442 1.464860 0.000000 11 C 5.474106 5.238717 3.170240 2.546442 1.356616 12 C 6.915947 6.617063 4.630945 3.910515 2.523762 13 C 7.925186 7.757870 5.514675 4.524334 3.061783 14 C 9.254944 9.025780 6.873188 5.913115 4.449268 15 C 9.707213 9.327990 7.457034 6.685939 5.243927 16 C 8.920463 8.420825 6.844587 6.299511 4.957614 17 C 7.527643 7.040561 5.474044 5.013759 3.756692 18 H 7.040460 6.428832 5.238605 5.052561 4.014665 19 H 9.497288 8.898371 7.575130 7.163799 5.888245 20 H 10.785453 10.387161 8.543516 7.762267 6.314006 21 H 10.055847 9.903404 7.625073 6.554104 5.116742 22 H 7.795863 7.778301 5.330682 4.164935 2.786761 23 H 4.941366 4.523269 2.938200 2.808790 2.108498 24 H 5.890778 6.039781 3.435850 2.148734 1.087799 25 H 4.130183 4.628043 2.091356 1.087799 2.148734 26 H 2.593056 2.314486 1.086522 2.108498 2.808790 27 H 3.403026 4.305389 2.771606 2.784468 4.163336 28 H 3.867468 4.955211 4.672998 5.115558 6.553140 29 H 3.402678 4.298479 5.373282 6.314083 7.762333 30 H 2.150344 2.470662 4.620806 5.889388 7.164779 11 12 13 14 15 11 C 0.000000 12 C 1.461198 0.000000 13 C 2.529771 1.410349 0.000000 14 C 3.796340 2.437521 1.390650 0.000000 15 C 4.286807 2.826497 2.421901 1.398822 0.000000 16 C 3.762482 2.443160 2.789525 2.412410 1.395521 17 C 2.470796 1.408751 2.412117 2.780478 2.416174 18 H 2.660094 2.156617 3.398845 3.868219 3.399588 19 H 4.620806 3.422497 3.876395 3.400846 2.157096 20 H 5.373282 3.913028 3.405867 2.160805 1.086535 21 H 4.672998 3.417441 2.146195 1.087000 2.157900 22 H 2.771606 2.166497 1.086035 2.141420 3.399249 23 H 1.086522 2.145874 3.447350 4.582607 4.806013 24 H 2.091356 2.743606 2.738689 4.090819 5.122092 25 H 3.435850 4.669649 5.025421 6.403768 7.332408 26 H 2.938200 4.350142 5.448787 6.733717 7.120719 27 H 5.330572 6.673064 7.123465 8.505077 9.399764 28 H 7.625000 9.023949 9.558717 10.944861 11.795614 29 H 8.543521 10.004085 10.816916 12.197471 12.830305 30 H 7.575212 8.996898 10.053890 11.367949 11.752985 16 17 18 19 20 16 C 0.000000 17 C 1.393046 0.000000 18 H 2.150356 1.087744 0.000000 19 H 1.086890 2.150344 2.470662 0.000000 20 H 2.158853 3.402678 4.298479 2.490764 0.000000 21 H 3.399009 3.867468 4.955211 4.301950 2.489055 22 H 3.875449 3.403026 4.305389 4.962337 4.293097 23 H 3.985858 2.594356 2.317028 4.648310 5.870680 24 H 5.130403 4.128487 4.625401 6.151221 6.137339 25 H 7.105886 5.889547 6.037684 8.029864 8.383851 26 H 6.334711 4.941998 4.524473 6.951541 8.196335 27 H 9.078957 7.795594 7.777991 9.944651 10.461425 28 H 11.384692 10.055594 9.903074 12.190213 12.866934 29 H 12.172746 10.785325 10.386921 12.820958 13.916795 30 H 10.882141 9.497316 8.898274 11.368152 12.821157 21 22 23 24 25 21 H 0.000000 22 H 2.455973 0.000000 23 H 5.545950 3.828664 0.000000 24 H 4.558035 2.109960 3.056459 0.000000 25 H 6.900690 4.447803 3.853871 2.344080 0.000000 26 H 7.594599 5.480274 2.350764 3.853871 3.056459 27 H 8.998726 6.544275 5.481265 4.444966 2.104179 28 H 11.453708 8.998834 7.595277 6.898956 4.555500 29 H 12.867137 10.461681 8.196284 8.383966 6.137491 30 H 12.190560 9.944991 6.950718 8.031520 6.153309 26 27 28 29 30 26 H 0.000000 27 H 3.830196 0.000000 28 H 5.546953 2.455973 0.000000 29 H 5.870603 4.293097 2.489055 0.000000 30 H 4.646979 4.962337 4.301950 2.490764 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C02V [SGV(C16H14)] New FWG=C01 [X(C16H14)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.156261 1.339345 0.063094 2 6 0 -5.871909 0.142796 0.003117 3 6 0 -5.177457 -1.069938 -0.057846 4 6 0 -3.786923 -1.087891 -0.058920 5 6 0 -3.045598 0.110405 0.001142 6 6 0 -3.763335 1.321077 0.062005 7 1 0 -3.212483 2.257850 0.108962 8 6 0 -1.585122 0.156273 0.003264 9 6 0 -0.732408 -0.898625 -0.018510 10 6 0 0.732452 -0.898616 -0.017360 11 6 0 1.585117 0.156293 0.005753 12 6 0 3.045595 0.110442 0.005923 13 6 0 3.787030 -1.087324 0.074588 14 6 0 5.177560 -1.069380 0.071154 15 6 0 5.871898 0.142815 -0.000817 16 6 0 5.156142 1.338835 -0.069424 17 6 0 3.763220 1.320577 -0.065968 18 1 0 3.212281 2.256935 -0.119696 19 1 0 5.682741 2.287967 -0.125747 20 1 0 6.958390 0.152173 -0.003228 21 1 0 5.725796 -2.006458 0.124929 22 1 0 3.270070 -2.040752 0.131146 23 1 0 1.175356 1.162365 0.026836 24 1 0 1.172084 -1.893400 -0.038180 25 1 0 -1.171995 -1.893415 -0.040020 26 1 0 -1.175407 1.162351 0.024990 27 1 0 -3.269875 -2.041744 -0.106866 28 1 0 -5.725607 -2.007430 -0.104840 29 1 0 -6.958403 0.152160 0.003721 30 1 0 -5.682949 2.288899 0.110826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4136763 0.1501412 0.1413911 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0564371638 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.500204 0.499960 -0.499792 -0.500044 Ang= 119.97 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110489865 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011523 0.000023368 0.000120845 2 6 -0.000007359 0.000018366 -0.000070667 3 6 0.000037029 0.000074115 -0.000006782 4 6 -0.000336521 0.000143367 0.000045715 5 6 -0.000276963 0.000027861 0.001594894 6 6 0.000296040 -0.000209320 -0.000070781 7 1 -0.000001137 -0.000003402 -0.000008735 8 6 0.004890259 -0.000131179 -0.001583685 9 6 0.001363416 0.000031530 -0.003306734 10 6 -0.003528784 0.000311419 0.000352948 11 6 -0.002977855 0.000270824 0.004259011 12 6 0.001682877 -0.000221796 0.000173709 13 6 0.000097151 -0.000375679 -0.000256058 14 6 0.000014325 -0.000203092 -0.000007574 15 6 -0.000051840 -0.000044177 0.000004610 16 6 0.000108169 -0.000062948 0.000028115 17 6 -0.000171655 0.000567559 0.000232539 18 1 -0.000007434 0.000009381 -0.000003250 19 1 -0.000014005 -0.000020134 0.000019548 20 1 -0.000002901 0.000061618 0.000003913 21 1 -0.000002633 0.000061354 -0.000016783 22 1 0.000176332 0.000383988 -0.000195577 23 1 -0.002847993 -0.000517554 -0.000279766 24 1 -0.000103503 -0.000319396 0.001354586 25 1 0.001369365 0.000060986 0.000258381 26 1 0.000558685 0.000244767 -0.002785782 27 1 -0.000266968 -0.000143442 0.000156802 28 1 -0.000013576 -0.000022163 -0.000005424 29 1 0.000006462 -0.000023157 -0.000000199 30 1 0.000022541 0.000006935 -0.000007822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004890259 RMS 0.001086956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009505906 RMS 0.001448278 Search for a saddle point. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01063 0.01268 0.01530 0.01754 0.01754 Eigenvalues --- 0.01993 0.01994 0.01997 0.01999 0.02067 Eigenvalues --- 0.02068 0.02086 0.02087 0.02126 0.02126 Eigenvalues --- 0.02133 0.02133 0.02134 0.02134 0.02147 Eigenvalues --- 0.02147 0.02164 0.02164 0.02168 0.02168 Eigenvalues --- 0.02695 0.02698 0.15968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16215 0.21997 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23459 0.23464 Eigenvalues --- 0.24814 0.25000 0.26993 0.34735 0.34847 Eigenvalues --- 0.34860 0.35026 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35272 0.36714 0.36773 0.41103 Eigenvalues --- 0.41104 0.41636 0.41640 0.42544 0.44846 Eigenvalues --- 0.44850 0.45287 0.45289 0.46348 0.46348 Eigenvalues --- 0.47005 0.47005 0.54149 0.55038 Eigenvectors required to have negative eigenvalues: D41 D42 D43 D44 D25 1 -0.47664 -0.47196 -0.46599 -0.46132 -0.17315 D27 D26 D28 R15 D40 1 -0.17156 -0.16950 -0.16791 -0.02918 -0.01711 RFO step: Lambda0=2.313737434D-05 Lambda=-8.19099055D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05626137 RMS(Int)= 0.00038000 Iteration 2 RMS(Cart)= 0.00114357 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63715 -0.00017 0.00000 -0.00028 -0.00028 2.63687 R2 2.63248 0.00001 0.00000 0.00001 0.00001 2.63248 R3 2.05393 -0.00002 0.00000 -0.00003 -0.00003 2.05389 R4 2.64339 -0.00010 0.00000 -0.00015 -0.00015 2.64324 R5 2.05325 -0.00001 0.00000 -0.00001 -0.00001 2.05324 R6 2.62795 -0.00002 0.00000 -0.00002 -0.00002 2.62792 R7 2.05413 -0.00001 0.00000 -0.00001 -0.00001 2.05412 R8 2.66517 0.00024 0.00000 0.00041 0.00041 2.66558 R9 2.05231 -0.00017 0.00000 -0.00035 -0.00035 2.05196 R10 2.66215 -0.00018 0.00000 -0.00028 -0.00028 2.66187 R11 2.76126 0.00152 0.00000 0.00295 0.00295 2.76421 R12 2.05554 0.00001 0.00000 0.00002 0.00002 2.05556 R13 2.56363 -0.00409 0.00000 -0.00538 -0.00538 2.55825 R14 2.05323 0.00256 0.00000 0.00521 0.00521 2.05844 R15 2.76819 -0.00951 0.00000 -0.01700 -0.01700 2.75118 R16 2.05564 0.00055 0.00000 0.00111 0.00111 2.05675 R17 2.56363 -0.00412 0.00000 -0.00543 -0.00543 2.55820 R18 2.05564 0.00058 0.00000 0.00117 0.00117 2.05681 R19 2.76126 0.00151 0.00000 0.00293 0.00293 2.76420 R20 2.05323 0.00257 0.00000 0.00523 0.00523 2.05846 R21 2.66517 0.00018 0.00000 0.00031 0.00031 2.66548 R22 2.66215 -0.00018 0.00000 -0.00029 -0.00029 2.66186 R23 2.62795 0.00001 0.00000 0.00002 0.00003 2.62797 R24 2.05231 -0.00015 0.00000 -0.00030 -0.00030 2.05201 R25 2.64339 -0.00011 0.00000 -0.00018 -0.00017 2.64322 R26 2.05413 -0.00001 0.00000 -0.00001 -0.00001 2.05412 R27 2.63715 -0.00015 0.00000 -0.00024 -0.00024 2.63691 R28 2.05325 -0.00000 0.00000 -0.00001 -0.00001 2.05324 R29 2.63248 0.00001 0.00000 0.00001 0.00001 2.63248 R30 2.05393 -0.00002 0.00000 -0.00003 -0.00003 2.05389 R31 2.05554 0.00001 0.00000 0.00002 0.00002 2.05555 A1 2.09612 0.00003 0.00000 0.00003 0.00003 2.09615 A2 2.09724 0.00000 0.00000 0.00006 0.00006 2.09730 A3 2.08982 -0.00003 0.00000 -0.00009 -0.00009 2.08973 A4 2.08362 -0.00006 0.00000 -0.00025 -0.00025 2.08337 A5 2.10062 0.00004 0.00000 0.00015 0.00015 2.10077 A6 2.09894 0.00003 0.00000 0.00010 0.00010 2.09904 A7 2.10324 0.00004 0.00000 0.00015 0.00015 2.10339 A8 2.09354 -0.00003 0.00000 -0.00013 -0.00013 2.09341 A9 2.08641 -0.00001 0.00000 -0.00002 -0.00002 2.08639 A10 2.11132 0.00007 0.00000 0.00025 0.00025 2.11157 A11 2.07993 -0.00030 0.00000 -0.00130 -0.00130 2.07863 A12 2.09193 0.00023 0.00000 0.00105 0.00105 2.09298 A13 2.05355 -0.00026 0.00000 -0.00073 -0.00073 2.05282 A14 2.15568 0.00135 0.00000 0.00386 0.00386 2.15954 A15 2.07395 -0.00109 0.00000 -0.00313 -0.00313 2.07082 A16 2.11852 0.00018 0.00000 0.00055 0.00055 2.11907 A17 2.08868 -0.00009 0.00000 -0.00028 -0.00028 2.08841 A18 2.07598 -0.00009 0.00000 -0.00027 -0.00027 2.07571 A19 2.21908 0.00058 0.00000 0.00173 0.00173 2.22081 A20 1.98887 0.00098 0.00000 0.00441 0.00441 1.99328 A21 2.07524 -0.00156 0.00000 -0.00614 -0.00614 2.06910 A22 2.25047 -0.00697 0.00000 -0.02144 -0.02144 2.22903 A23 2.04589 0.00480 0.00000 0.01650 0.01650 2.06239 A24 1.98682 0.00217 0.00000 0.00494 0.00494 1.99176 A25 2.25047 -0.00694 0.00000 -0.02135 -0.02135 2.22912 A26 1.98682 0.00221 0.00000 0.00510 0.00510 1.99192 A27 2.04589 0.00474 0.00000 0.01625 0.01625 2.06214 A28 2.21908 0.00039 0.00000 0.00113 0.00112 2.22020 A29 2.07524 -0.00147 0.00000 -0.00587 -0.00587 2.06937 A30 1.98887 0.00108 0.00000 0.00474 0.00474 1.99360 A31 2.15568 0.00119 0.00000 0.00341 0.00341 2.15910 A32 2.07395 -0.00098 0.00000 -0.00281 -0.00281 2.07114 A33 2.05355 -0.00021 0.00000 -0.00060 -0.00060 2.05294 A34 2.11132 0.00006 0.00000 0.00022 0.00022 2.11154 A35 2.09193 0.00019 0.00000 0.00086 0.00086 2.09279 A36 2.07993 -0.00025 0.00000 -0.00108 -0.00108 2.07885 A37 2.10324 0.00003 0.00000 0.00011 0.00011 2.10335 A38 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A39 2.09354 -0.00003 0.00000 -0.00011 -0.00011 2.09342 A40 2.08362 -0.00006 0.00000 -0.00022 -0.00022 2.08340 A41 2.09894 0.00002 0.00000 0.00008 0.00008 2.09902 A42 2.10062 0.00003 0.00000 0.00013 0.00013 2.10075 A43 2.09612 0.00003 0.00000 0.00004 0.00004 2.09617 A44 2.09724 0.00000 0.00000 0.00006 0.00006 2.09730 A45 2.08982 -0.00003 0.00000 -0.00010 -0.00010 2.08972 A46 2.11852 0.00015 0.00000 0.00045 0.00044 2.11896 A47 2.07598 -0.00007 0.00000 -0.00022 -0.00022 2.07576 A48 2.08868 -0.00007 0.00000 -0.00022 -0.00022 2.08846 D1 0.00000 -0.00001 0.00000 -0.00021 -0.00021 -0.00021 D2 -3.14159 0.00002 0.00000 0.00074 0.00074 -3.14085 D3 3.14159 -0.00001 0.00000 -0.00045 -0.00045 3.14115 D4 0.00000 0.00002 0.00000 0.00050 0.00050 0.00050 D5 -0.00000 -0.00003 0.00000 -0.00090 -0.00090 -0.00090 D6 3.14159 0.00000 0.00000 0.00007 0.00007 -3.14152 D7 3.14159 -0.00002 0.00000 -0.00067 -0.00067 3.14093 D8 0.00000 0.00001 0.00000 0.00031 0.00031 0.00031 D9 0.00000 0.00001 0.00000 0.00040 0.00040 0.00040 D10 3.14159 0.00004 0.00000 0.00144 0.00144 -3.14015 D11 3.14159 -0.00002 0.00000 -0.00055 -0.00055 3.14104 D12 -0.00000 0.00001 0.00000 0.00049 0.00049 0.00049 D13 -0.00000 0.00001 0.00000 0.00052 0.00052 0.00052 D14 3.14159 0.00006 0.00000 0.00215 0.00215 -3.13945 D15 3.14159 -0.00002 0.00000 -0.00052 -0.00052 3.14107 D16 -0.00000 0.00003 0.00000 0.00111 0.00111 0.00111 D17 0.00000 -0.00004 0.00000 -0.00157 -0.00157 -0.00157 D18 3.14159 -0.00002 0.00000 -0.00058 -0.00057 3.14102 D19 3.14159 -0.00009 0.00000 -0.00321 -0.00321 3.13838 D20 0.00000 -0.00007 0.00000 -0.00222 -0.00222 -0.00222 D21 0.00000 0.00005 0.00000 0.00177 0.00177 0.00177 D22 3.14159 0.00002 0.00000 0.00080 0.00080 -3.14079 D23 3.14159 0.00002 0.00000 0.00082 0.00082 -3.14077 D24 -0.00000 -0.00000 0.00000 -0.00015 -0.00015 -0.00015 D25 -0.02890 -0.00000 0.00000 0.00658 0.00657 -0.02232 D26 3.11269 0.00006 0.00000 0.00882 0.00882 3.12151 D27 3.11269 0.00002 0.00000 0.00758 0.00758 3.12027 D28 -0.02890 0.00009 0.00000 0.00982 0.00983 -0.01907 D29 3.14159 -0.00003 0.00000 -0.00048 -0.00048 3.14111 D30 0.00000 -0.00006 0.00000 -0.00122 -0.00122 -0.00122 D31 0.00000 -0.00010 0.00000 -0.00282 -0.00281 -0.00281 D32 -3.14159 -0.00012 0.00000 -0.00356 -0.00355 3.13804 D33 0.00000 -0.00010 0.00000 -0.00348 -0.00347 -0.00347 D34 3.14159 0.00002 0.00000 0.00034 0.00034 -3.14126 D35 3.14159 -0.00008 0.00000 -0.00276 -0.00275 3.13884 D36 -0.00000 0.00004 0.00000 0.00106 0.00105 0.00105 D37 3.14159 -0.00002 0.00000 0.00069 0.00069 -3.14090 D38 -0.00000 -0.00022 0.00000 -0.00611 -0.00610 -0.00610 D39 -0.00000 -0.00014 0.00000 -0.00323 -0.00325 -0.00325 D40 3.14159 -0.00034 0.00000 -0.01004 -0.01004 3.13156 D41 -0.07963 -0.00000 0.00000 0.01854 0.01853 -0.06111 D42 3.06196 0.00008 0.00000 0.02149 0.02149 3.08344 D43 3.06196 0.00019 0.00000 0.02506 0.02506 3.08702 D44 -0.07963 0.00027 0.00000 0.02801 0.02802 -0.05161 D45 3.14159 -0.00004 0.00000 -0.00137 -0.00137 3.14023 D46 0.00000 -0.00018 0.00000 -0.00574 -0.00574 -0.00574 D47 0.00000 -0.00012 0.00000 -0.00430 -0.00430 -0.00430 D48 3.14159 -0.00025 0.00000 -0.00867 -0.00867 3.13292 D49 3.14159 0.00006 0.00000 0.00200 0.00201 -3.13959 D50 0.00000 -0.00001 0.00000 -0.00056 -0.00055 -0.00055 D51 -0.00000 0.00013 0.00000 0.00479 0.00478 0.00478 D52 3.14159 0.00006 0.00000 0.00223 0.00222 -3.13937 D53 -0.00000 0.00004 0.00000 0.00145 0.00145 0.00145 D54 3.14159 -0.00004 0.00000 -0.00138 -0.00138 3.14021 D55 3.14159 0.00017 0.00000 0.00579 0.00579 -3.13581 D56 -0.00000 0.00009 0.00000 0.00296 0.00296 0.00296 D57 0.00000 0.00003 0.00000 0.00108 0.00108 0.00108 D58 3.14159 -0.00005 0.00000 -0.00150 -0.00150 3.14009 D59 3.14159 0.00011 0.00000 0.00392 0.00392 -3.13767 D60 0.00000 0.00004 0.00000 0.00134 0.00134 0.00134 D61 -0.00000 -0.00002 0.00000 -0.00061 -0.00061 -0.00061 D62 3.14159 -0.00003 0.00000 -0.00122 -0.00122 3.14038 D63 3.14159 0.00006 0.00000 0.00197 0.00197 -3.13962 D64 0.00000 0.00004 0.00000 0.00136 0.00136 0.00136 D65 0.00000 -0.00007 0.00000 -0.00240 -0.00240 -0.00240 D66 -3.14159 0.00001 0.00000 0.00018 0.00018 -3.14141 D67 3.14159 -0.00005 0.00000 -0.00180 -0.00180 3.13979 D68 -0.00000 0.00002 0.00000 0.00078 0.00078 0.00078 Item Value Threshold Converged? Maximum Force 0.009506 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.183184 0.001800 NO RMS Displacement 0.056893 0.001200 NO Predicted change in Energy=-3.991409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090929 0.050379 0.194390 2 6 0 0.011885 0.004931 1.585226 3 6 0 1.277776 -0.042530 2.178306 4 6 0 2.425698 -0.044113 1.393357 5 6 0 2.343103 0.002504 -0.014016 6 6 0 1.059194 0.048553 -0.591612 7 1 0 0.970652 0.084221 -1.675168 8 6 0 3.509629 0.004290 -0.896554 9 6 0 4.813151 -0.012609 -0.531546 10 6 0 5.981359 -0.011583 -1.400352 11 6 0 6.006940 0.002767 -2.753777 12 6 0 7.188413 0.002825 -3.616191 13 6 0 8.511672 0.058955 -3.131026 14 6 0 9.594762 0.054222 -4.003287 15 6 0 9.392728 -0.004846 -5.386087 16 6 0 8.090993 -0.057899 -5.885888 17 6 0 7.006266 -0.052585 -5.011860 18 1 0 5.994571 -0.094330 -5.409270 19 1 0 7.919050 -0.102951 -6.958128 20 1 0 10.241846 -0.006918 -6.063982 21 1 0 10.604728 0.099528 -3.603949 22 1 0 8.694622 0.110838 -2.061931 23 1 0 5.060266 0.009447 -3.292588 24 1 0 6.931084 -0.027819 -0.868928 25 1 0 5.049013 -0.028427 0.530857 26 1 0 3.266480 0.023567 -1.958175 27 1 0 3.396650 -0.083483 1.877897 28 1 0 1.368710 -0.079514 3.260858 29 1 0 -0.882348 0.005468 2.202392 30 1 0 -1.068053 0.087111 -0.280132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395372 0.000000 3 C 2.412035 1.398741 0.000000 4 C 2.789241 2.421924 1.390638 0.000000 5 C 2.443407 2.827041 2.437873 1.410565 0.000000 6 C 1.393049 2.416068 2.780022 2.411643 1.408601 7 H 2.150197 3.399367 3.867772 3.398452 2.156322 8 C 3.762487 4.288759 3.799754 2.533958 1.462758 9 C 4.957918 5.247208 4.454556 3.066949 2.523728 10 C 6.278513 6.674472 5.910283 4.522012 3.893460 11 C 6.773327 7.400516 6.833191 5.479618 4.574931 12 C 8.216545 8.863256 8.277312 6.912397 6.037607 13 C 9.222972 9.720717 8.973771 7.584177 6.911598 14 C 10.556188 11.093486 10.363093 8.973790 8.276685 15 C 11.003842 11.687580 11.093869 9.721210 8.863206 16 C 10.194379 11.004249 10.557055 9.224054 8.217103 17 C 8.802603 9.614896 9.193161 7.874547 6.835684 18 H 8.273769 9.204638 8.934324 7.682129 6.515471 19 H 10.739730 11.641469 11.295336 9.996384 8.906346 20 H 12.080428 12.773513 12.177485 10.803030 9.949488 21 H 11.350193 11.795966 10.974821 9.585940 9.008412 22 H 9.070863 9.418222 8.544750 7.159779 6.674391 23 H 6.220571 7.019918 6.651362 5.376049 4.258175 24 H 7.102495 7.341612 6.422285 5.041498 4.667051 25 H 5.151546 5.146404 4.115400 2.761510 2.760397 26 H 3.988290 4.811282 4.590185 3.456048 2.152400 27 H 3.874961 3.398545 2.140456 1.085853 2.167185 28 H 3.398624 2.157741 1.086993 2.146168 3.417743 29 H 2.158803 1.086529 2.160791 3.405901 3.913567 30 H 1.086872 2.156984 3.400535 3.876091 3.422566 6 7 8 9 10 6 C 0.000000 7 H 1.087753 0.000000 8 C 2.469733 2.656884 0.000000 9 C 3.754935 4.010242 1.353767 0.000000 10 C 4.988525 5.019152 2.522600 1.455862 0.000000 11 C 5.399744 5.151138 3.112208 2.522633 1.353743 12 C 6.835020 6.514196 4.574918 3.893217 2.523317 13 C 7.873256 7.680308 5.478712 4.521225 3.066381 14 C 9.192141 8.932877 6.832504 5.909420 4.453794 15 C 9.614449 9.203815 7.400462 6.673766 5.246291 16 C 8.802664 8.273428 6.773937 6.278159 4.957089 17 C 7.410566 6.897889 5.400505 4.988443 3.754345 18 H 6.898419 6.262200 5.152597 5.019424 4.009793 19 H 9.360187 8.730689 7.496477 7.138328 5.886584 20 H 10.689761 10.257925 8.486765 7.751039 6.316741 21 H 10.009695 9.825266 7.594701 6.557027 5.122863 22 H 7.775955 7.733693 5.315412 4.174103 2.795438 23 H 4.827564 4.398475 2.854028 2.772166 2.104616 24 H 5.878930 6.015756 3.421717 2.144691 1.088417 25 H 4.145421 4.638132 2.099589 1.088385 2.144556 26 H 2.596196 2.314001 1.089281 2.104464 2.771817 27 H 3.402882 4.305562 2.778137 2.795874 4.175261 28 H 3.867005 4.954757 4.677033 5.123571 6.558050 29 H 3.402631 4.298289 5.375214 6.317709 7.751808 30 H 2.150276 2.470315 4.619742 5.887420 7.138546 11 12 13 14 15 11 C 0.000000 12 C 1.462750 0.000000 13 C 2.533605 1.410514 0.000000 14 C 3.799525 2.437826 1.390663 0.000000 15 C 4.288668 2.826941 2.421907 1.398730 0.000000 16 C 3.762589 2.443330 2.789245 2.412069 1.395395 17 C 2.469951 1.408595 2.411685 2.780097 2.416097 18 H 2.657296 2.156346 3.398483 3.867845 3.399414 19 H 4.619947 3.422508 3.876096 3.400559 2.157003 20 H 5.375126 3.913467 3.405888 2.160769 1.086530 21 H 4.676731 3.417705 2.146203 1.086994 2.157743 22 H 2.777403 2.167039 1.085876 2.140635 3.398640 23 H 1.089290 2.152620 3.455540 4.590070 4.811774 24 H 2.099436 2.759458 2.760955 4.114136 5.144409 25 H 3.421610 4.666478 5.040538 6.420990 7.340207 26 H 2.853688 4.258051 5.374836 6.650606 7.020135 27 H 5.317279 6.676070 7.160520 8.545400 9.419373 28 H 7.595774 9.009413 9.586306 10.975136 11.796614 29 H 8.486808 9.949527 10.802584 12.177136 12.773500 30 H 7.495436 8.905371 9.994975 11.294184 11.640755 16 17 18 19 20 16 C 0.000000 17 C 1.393049 0.000000 18 H 2.150228 1.087752 0.000000 19 H 1.086873 2.150272 2.470356 0.000000 20 H 2.158815 3.402649 4.298329 2.490803 0.000000 21 H 3.398660 3.867076 4.954827 4.301671 2.488930 22 H 3.874982 3.402843 4.305467 4.961851 4.292340 23 H 3.989367 2.597434 2.316039 4.649889 5.876194 24 H 5.149386 4.143688 4.636397 6.169285 6.160370 25 H 7.101347 5.878192 6.015274 8.020446 8.393919 26 H 6.221695 4.828746 4.400731 6.830954 8.094090 27 H 9.072699 7.778113 7.736414 9.926118 10.485037 28 H 11.351323 10.011026 9.827000 12.138170 12.872080 29 H 12.080776 10.690137 10.258624 12.703995 13.859321 30 H 10.739351 9.359669 8.730500 11.198204 12.703369 21 22 23 24 25 21 H 0.000000 22 H 2.454883 0.000000 23 H 5.553928 3.838403 0.000000 24 H 4.581727 2.133670 3.061939 0.000000 25 H 6.926685 4.475758 3.823649 2.345547 0.000000 26 H 7.520919 5.429835 2.235738 3.823404 3.061929 27 H 9.057622 6.605188 5.432326 4.476647 2.132569 28 H 11.509199 9.057445 7.522177 6.928045 4.582592 29 H 12.871494 10.483983 8.093792 8.395465 6.162485 30 H 12.136793 9.923971 6.829145 8.021601 6.171673 26 27 28 29 30 26 H 0.000000 27 H 3.839773 0.000000 28 H 5.554320 2.454616 0.000000 29 H 5.875664 4.292206 2.488942 0.000000 30 H 4.648446 4.961831 4.301650 2.490799 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.096698 1.376463 0.049824 2 6 0 -5.843837 0.198901 0.003002 3 6 0 -5.181614 -1.032194 -0.045409 4 6 0 -3.792056 -1.086966 -0.046576 5 6 0 -3.018825 0.091807 0.001426 6 6 0 -3.704745 1.321223 0.048415 7 1 0 -3.129449 2.243661 0.085156 8 6 0 -1.556122 0.104258 0.003716 9 6 0 -0.727657 -0.966264 -0.013923 10 6 0 0.728205 -0.965837 -0.012407 11 6 0 1.556086 0.105138 0.003244 12 6 0 3.018781 0.092523 0.003783 13 6 0 3.791386 -1.086280 0.059050 14 6 0 5.180994 -1.032298 0.054836 15 6 0 5.843742 0.198101 -0.002836 16 6 0 5.097142 1.375808 -0.055017 17 6 0 3.705165 1.321385 -0.050224 18 1 0 3.130265 2.243886 -0.091284 19 1 0 5.598778 2.338991 -0.098983 20 1 0 6.929621 0.235654 -0.004505 21 1 0 5.753355 -1.955319 0.099456 22 1 0 3.300458 -2.053512 0.109846 23 1 0 1.117705 1.102294 0.010726 24 1 0 1.173443 -1.958875 -0.029438 25 1 0 -1.172103 -1.959624 -0.030838 26 1 0 -1.117992 1.101334 0.024092 27 1 0 -3.301805 -2.055015 -0.086703 28 1 0 -5.754390 -1.955251 -0.083465 29 1 0 -6.929697 0.237002 0.003210 30 1 0 -5.597877 2.340157 0.087306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3716453 0.1519729 0.1428477 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.6592321863 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 -0.000075 0.000012 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110979682 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056178 -0.000004855 -0.000002596 2 6 -0.000030073 -0.000005584 -0.000009560 3 6 -0.000029778 -0.000002885 -0.000048891 4 6 0.000054736 0.000048762 -0.000224053 5 6 -0.000058455 -0.000082295 0.000323033 6 6 0.000011605 0.000003631 -0.000022525 7 1 -0.000018106 -0.000002661 0.000006905 8 6 0.000588669 0.000074328 -0.000436253 9 6 0.000178846 -0.000020389 -0.000069762 10 6 -0.000129732 0.000033899 0.000171869 11 6 -0.000599900 -0.000155375 0.000422490 12 6 0.000321750 0.000196864 0.000019198 13 6 -0.000203694 -0.000128785 -0.000008013 14 6 -0.000039501 0.000016259 -0.000038908 15 6 -0.000003284 0.000015703 -0.000029980 16 6 0.000014786 0.000009148 -0.000051728 17 6 -0.000021866 -0.000003588 0.000010392 18 1 0.000011031 0.000009272 -0.000014953 19 1 -0.000007520 0.000012549 -0.000005224 20 1 0.000003119 -0.000023481 0.000004037 21 1 -0.000013209 -0.000019139 0.000019347 22 1 0.000011293 0.000041830 0.000051489 23 1 -0.000433395 -0.000081593 0.000078174 24 1 0.000097759 0.000038097 0.000099205 25 1 0.000061113 -0.000022237 0.000142056 26 1 0.000199717 0.000059362 -0.000397380 27 1 0.000065147 -0.000017850 0.000024893 28 1 0.000023636 0.000006863 -0.000007893 29 1 0.000003319 0.000008429 0.000004540 30 1 -0.000001833 -0.000004277 -0.000009908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599900 RMS 0.000150449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001957473 RMS 0.000312415 Search for a saddle point. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00492 0.01269 0.01520 0.01754 0.01765 Eigenvalues --- 0.01993 0.01994 0.01998 0.02045 0.02067 Eigenvalues --- 0.02083 0.02086 0.02114 0.02126 0.02127 Eigenvalues --- 0.02132 0.02133 0.02134 0.02146 0.02147 Eigenvalues --- 0.02163 0.02164 0.02167 0.02168 0.02358 Eigenvalues --- 0.02694 0.02792 0.15983 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.21964 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22835 0.23464 Eigenvalues --- 0.23511 0.25000 0.25252 0.34735 0.34840 Eigenvalues --- 0.34859 0.34873 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35273 0.36713 0.36769 0.40821 Eigenvalues --- 0.41104 0.41175 0.41640 0.41681 0.44846 Eigenvalues --- 0.44855 0.45286 0.45287 0.46347 0.46348 Eigenvalues --- 0.47005 0.47005 0.54149 0.54516 Eigenvectors required to have negative eigenvalues: D41 D42 D43 D44 D25 1 0.51305 0.47135 0.43604 0.39434 0.18763 D27 D26 D28 D40 D48 1 0.17335 0.16279 0.14851 0.10054 0.09504 RFO step: Lambda0=8.310739820D-06 Lambda=-5.82933278D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02671081 RMS(Int)= 0.00013428 Iteration 2 RMS(Cart)= 0.00024922 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63687 -0.00001 0.00000 -0.00003 -0.00003 2.63684 R2 2.63248 0.00001 0.00000 0.00004 0.00004 2.63252 R3 2.05389 0.00001 0.00000 0.00002 0.00002 2.05391 R4 2.64324 0.00004 0.00000 0.00009 0.00009 2.64333 R5 2.05324 -0.00000 0.00000 -0.00000 -0.00000 2.05324 R6 2.62792 0.00002 0.00000 0.00003 0.00003 2.62795 R7 2.05412 -0.00001 0.00000 -0.00002 -0.00002 2.05410 R8 2.66558 -0.00024 0.00000 -0.00054 -0.00054 2.66504 R9 2.05196 0.00007 0.00000 0.00018 0.00018 2.05214 R10 2.66187 0.00006 0.00000 0.00012 0.00012 2.66199 R11 2.76421 0.00005 0.00000 0.00027 0.00027 2.76448 R12 2.05556 -0.00001 0.00000 -0.00001 -0.00001 2.05554 R13 2.55825 -0.00051 0.00000 -0.00112 -0.00112 2.55713 R14 2.05844 0.00034 0.00000 0.00114 0.00114 2.05958 R15 2.75118 -0.00123 0.00000 -0.00327 -0.00327 2.74791 R16 2.05675 0.00015 0.00000 0.00043 0.00043 2.05718 R17 2.55820 -0.00048 0.00000 -0.00107 -0.00107 2.55714 R18 2.05681 0.00013 0.00000 0.00038 0.00038 2.05719 R19 2.76420 0.00009 0.00000 0.00037 0.00037 2.76457 R20 2.05846 0.00034 0.00000 0.00112 0.00112 2.05958 R21 2.66548 -0.00022 0.00000 -0.00048 -0.00048 2.66501 R22 2.66186 0.00005 0.00000 0.00011 0.00011 2.66196 R23 2.62797 0.00002 0.00000 0.00002 0.00002 2.62799 R24 2.05201 0.00005 0.00000 0.00014 0.00014 2.05215 R25 2.64322 0.00003 0.00000 0.00008 0.00008 2.64329 R26 2.05412 -0.00001 0.00000 -0.00002 -0.00002 2.05410 R27 2.63691 -0.00002 0.00000 -0.00004 -0.00004 2.63687 R28 2.05324 -0.00000 0.00000 -0.00000 -0.00000 2.05324 R29 2.63248 0.00001 0.00000 0.00004 0.00003 2.63252 R30 2.05389 0.00001 0.00000 0.00002 0.00002 2.05391 R31 2.05555 -0.00001 0.00000 -0.00001 -0.00001 2.05554 A1 2.09615 -0.00006 0.00000 -0.00022 -0.00022 2.09593 A2 2.09730 0.00004 0.00000 0.00017 0.00017 2.09747 A3 2.08973 0.00002 0.00000 0.00005 0.00005 2.08978 A4 2.08337 -0.00002 0.00000 -0.00007 -0.00007 2.08330 A5 2.10077 0.00002 0.00000 0.00007 0.00007 2.10084 A6 2.09904 0.00000 0.00000 -0.00000 -0.00000 2.09904 A7 2.10339 0.00005 0.00000 0.00026 0.00026 2.10364 A8 2.09341 -0.00000 0.00000 0.00002 0.00002 2.09343 A9 2.08639 -0.00005 0.00000 -0.00028 -0.00028 2.08611 A10 2.11157 -0.00005 0.00000 -0.00024 -0.00024 2.11134 A11 2.07863 0.00003 0.00000 0.00005 0.00005 2.07867 A12 2.09298 0.00002 0.00000 0.00019 0.00019 2.09317 A13 2.05282 0.00007 0.00000 0.00016 0.00016 2.05298 A14 2.15954 -0.00008 0.00000 0.00001 0.00001 2.15955 A15 2.07082 0.00001 0.00000 -0.00017 -0.00017 2.07065 A16 2.11907 0.00001 0.00000 0.00011 0.00011 2.11917 A17 2.08841 -0.00002 0.00000 -0.00018 -0.00018 2.08823 A18 2.07571 0.00001 0.00000 0.00007 0.00007 2.07578 A19 2.22081 0.00012 0.00000 0.00035 0.00035 2.22115 A20 1.99328 0.00023 0.00000 0.00126 0.00126 1.99454 A21 2.06910 -0.00035 0.00000 -0.00161 -0.00161 2.06749 A22 2.22903 -0.00196 0.00000 -0.00767 -0.00767 2.22136 A23 2.06239 0.00101 0.00000 0.00445 0.00445 2.06685 A24 1.99176 0.00095 0.00000 0.00322 0.00322 1.99497 A25 2.22912 -0.00195 0.00000 -0.00763 -0.00763 2.22149 A26 1.99192 0.00094 0.00000 0.00315 0.00315 1.99507 A27 2.06214 0.00101 0.00000 0.00447 0.00447 2.06661 A28 2.22020 0.00016 0.00000 0.00047 0.00047 2.22066 A29 2.06937 -0.00037 0.00000 -0.00168 -0.00168 2.06768 A30 1.99360 0.00021 0.00000 0.00119 0.00119 1.99480 A31 2.15910 -0.00004 0.00000 0.00014 0.00014 2.15923 A32 2.07114 -0.00001 0.00000 -0.00025 -0.00025 2.07089 A33 2.05294 0.00005 0.00000 0.00011 0.00011 2.05306 A34 2.11154 -0.00004 0.00000 -0.00022 -0.00022 2.11132 A35 2.09279 0.00003 0.00000 0.00022 0.00021 2.09300 A36 2.07885 0.00002 0.00000 -0.00001 -0.00001 2.07884 A37 2.10335 0.00005 0.00000 0.00025 0.00025 2.10360 A38 2.08641 -0.00005 0.00000 -0.00027 -0.00027 2.08614 A39 2.09342 -0.00000 0.00000 0.00001 0.00001 2.09344 A40 2.08340 -0.00002 0.00000 -0.00008 -0.00008 2.08333 A41 2.09902 0.00001 0.00000 0.00001 0.00001 2.09903 A42 2.10075 0.00001 0.00000 0.00007 0.00006 2.10082 A43 2.09617 -0.00006 0.00000 -0.00021 -0.00021 2.09596 A44 2.09730 0.00003 0.00000 0.00015 0.00015 2.09745 A45 2.08972 0.00002 0.00000 0.00006 0.00006 2.08978 A46 2.11896 0.00002 0.00000 0.00013 0.00013 2.11909 A47 2.07576 0.00001 0.00000 0.00006 0.00006 2.07582 A48 2.08846 -0.00003 0.00000 -0.00019 -0.00019 2.08827 D1 -0.00021 -0.00000 0.00000 -0.00038 -0.00038 -0.00059 D2 -3.14085 -0.00001 0.00000 0.00016 0.00016 -3.14069 D3 3.14115 -0.00000 0.00000 -0.00039 -0.00039 3.14076 D4 0.00050 -0.00000 0.00000 0.00015 0.00015 0.00065 D5 -0.00090 0.00001 0.00000 -0.00035 -0.00035 -0.00126 D6 -3.14152 0.00000 0.00000 0.00020 0.00020 -3.14132 D7 3.14093 0.00000 0.00000 -0.00034 -0.00034 3.14058 D8 0.00031 -0.00000 0.00000 0.00021 0.00021 0.00052 D9 0.00040 0.00000 0.00000 0.00031 0.00031 0.00071 D10 -3.14015 -0.00000 0.00000 0.00093 0.00093 -3.13922 D11 3.14104 0.00000 0.00000 -0.00023 -0.00023 3.14082 D12 0.00049 0.00000 0.00000 0.00039 0.00039 0.00088 D13 0.00052 0.00000 0.00000 0.00049 0.00049 0.00101 D14 -3.13945 0.00000 0.00000 0.00173 0.00173 -3.13772 D15 3.14107 0.00000 0.00000 -0.00013 -0.00013 3.14095 D16 0.00111 0.00001 0.00000 0.00111 0.00111 0.00222 D17 -0.00157 -0.00000 0.00000 -0.00118 -0.00118 -0.00275 D18 3.14102 -0.00001 0.00000 -0.00096 -0.00096 3.14006 D19 3.13838 -0.00000 0.00000 -0.00243 -0.00243 3.13595 D20 -0.00222 -0.00001 0.00000 -0.00220 -0.00220 -0.00442 D21 0.00177 -0.00000 0.00000 0.00112 0.00112 0.00289 D22 -3.14079 -0.00000 0.00000 0.00057 0.00057 -3.14023 D23 -3.14077 0.00001 0.00000 0.00090 0.00090 -3.13987 D24 -0.00015 0.00001 0.00000 0.00035 0.00035 0.00021 D25 -0.02232 0.00003 0.00000 -0.00784 -0.00784 -0.03017 D26 3.12151 0.00003 0.00000 -0.00618 -0.00618 3.11534 D27 3.12027 0.00002 0.00000 -0.00762 -0.00762 3.11266 D28 -0.01907 0.00002 0.00000 -0.00595 -0.00595 -0.02502 D29 3.14111 -0.00002 0.00000 -0.00085 -0.00085 3.14026 D30 -0.00122 -0.00003 0.00000 -0.00166 -0.00166 -0.00288 D31 -0.00281 -0.00002 0.00000 -0.00258 -0.00258 -0.00539 D32 3.13804 -0.00003 0.00000 -0.00338 -0.00338 3.13466 D33 -0.00347 -0.00005 0.00000 -0.00588 -0.00588 -0.00934 D34 -3.14126 -0.00006 0.00000 -0.00412 -0.00412 3.13781 D35 3.13884 -0.00004 0.00000 -0.00510 -0.00510 3.13374 D36 0.00105 -0.00006 0.00000 -0.00334 -0.00334 -0.00229 D37 -3.14090 -0.00005 0.00000 -0.00095 -0.00095 3.14133 D38 -0.00610 -0.00003 0.00000 -0.00480 -0.00480 -0.01090 D39 -0.00325 -0.00004 0.00000 -0.00277 -0.00277 -0.00602 D40 3.13156 -0.00001 0.00000 -0.00663 -0.00663 3.12493 D41 -0.06111 0.00009 0.00000 -0.02034 -0.02035 -0.08145 D42 3.08344 0.00006 0.00000 -0.01958 -0.01958 3.06386 D43 3.08702 0.00007 0.00000 -0.01662 -0.01662 3.07040 D44 -0.05161 0.00004 0.00000 -0.01586 -0.01585 -0.06747 D45 3.14023 -0.00003 0.00000 -0.00241 -0.00241 3.13782 D46 -0.00574 -0.00003 0.00000 -0.00577 -0.00577 -0.01151 D47 -0.00430 -0.00000 0.00000 -0.00317 -0.00317 -0.00746 D48 3.13292 -0.00001 0.00000 -0.00653 -0.00653 3.12639 D49 -3.13959 0.00002 0.00000 0.00238 0.00238 -3.13721 D50 -0.00055 0.00002 0.00000 0.00088 0.00088 0.00032 D51 0.00478 -0.00001 0.00000 0.00309 0.00309 0.00788 D52 -3.13937 -0.00000 0.00000 0.00160 0.00160 -3.13777 D53 0.00145 0.00000 0.00000 0.00122 0.00122 0.00267 D54 3.14021 0.00001 0.00000 -0.00038 -0.00038 3.13984 D55 -3.13581 0.00001 0.00000 0.00456 0.00456 -3.13125 D56 0.00296 0.00002 0.00000 0.00296 0.00296 0.00592 D57 0.00108 0.00000 0.00000 0.00092 0.00092 0.00199 D58 3.14009 0.00001 0.00000 -0.00055 -0.00055 3.13954 D59 -3.13767 -0.00001 0.00000 0.00252 0.00252 -3.13515 D60 0.00134 0.00000 0.00000 0.00105 0.00105 0.00239 D61 -0.00061 -0.00001 0.00000 -0.00100 -0.00100 -0.00161 D62 3.14038 -0.00000 0.00000 -0.00109 -0.00109 3.13929 D63 -3.13962 -0.00002 0.00000 0.00047 0.00047 -3.13915 D64 0.00136 -0.00001 0.00000 0.00039 0.00039 0.00175 D65 -0.00240 0.00001 0.00000 -0.00105 -0.00105 -0.00345 D66 -3.14141 0.00001 0.00000 0.00046 0.00046 -3.14096 D67 3.13979 0.00001 0.00000 -0.00097 -0.00097 3.13883 D68 0.00078 -0.00000 0.00000 0.00054 0.00054 0.00132 Item Value Threshold Converged? Maximum Force 0.001957 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.089187 0.001800 NO RMS Displacement 0.026750 0.001200 NO Predicted change in Energy=-2.499589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081268 0.070796 0.174323 2 6 0 0.009804 0.006179 1.565204 3 6 0 1.270412 -0.061264 2.167642 4 6 0 2.424770 -0.063322 1.392164 5 6 0 2.354028 0.003452 -0.014757 6 6 0 1.075333 0.068569 -0.602151 7 1 0 0.995986 0.119439 -1.685805 8 6 0 3.527760 0.007104 -0.887926 9 6 0 4.827769 -0.017906 -0.513192 10 6 0 5.994624 -0.015826 -1.380913 11 6 0 6.009938 0.001469 -2.733894 12 6 0 7.184593 0.003843 -3.605897 13 6 0 8.510685 0.083223 -3.132595 14 6 0 9.586601 0.076550 -4.013695 15 6 0 9.374259 -0.006214 -5.393775 16 6 0 8.069200 -0.079937 -5.882090 17 6 0 6.991684 -0.072776 -4.999171 18 1 0 5.977336 -0.131149 -5.387603 19 1 0 7.888977 -0.142503 -6.952097 20 1 0 10.217921 -0.009178 -6.078444 21 1 0 10.599073 0.140447 -3.623369 22 1 0 8.701635 0.158034 -2.066187 23 1 0 5.057799 0.005265 -3.264237 24 1 0 6.946145 -0.035556 -0.852414 25 1 0 5.060151 -0.041194 0.550076 26 1 0 3.294513 0.037070 -1.952137 27 1 0 3.391295 -0.120059 1.883989 28 1 0 1.352268 -0.114152 3.250248 29 1 0 -0.889336 0.006784 2.175195 30 1 0 -1.054047 0.122812 -0.307657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395356 0.000000 3 C 2.412011 1.398790 0.000000 4 C 2.789507 2.422154 1.390651 0.000000 5 C 2.443554 2.826954 2.437473 1.410280 0.000000 6 C 1.393070 2.415920 2.779687 2.411569 1.408664 7 H 2.150098 3.399182 3.867430 3.398340 2.156417 8 C 3.762647 4.288806 3.799577 2.533842 1.462902 9 C 4.957741 5.247198 4.454608 3.067058 2.523546 10 C 6.272379 6.670694 5.908678 4.520627 3.888533 11 C 6.750210 7.381319 6.818511 5.466442 4.556247 12 C 8.190683 8.844087 8.265320 6.902249 6.019189 13 C 9.206385 9.712889 8.974126 7.585070 6.901572 14 C 10.535997 11.083506 10.362765 8.974113 8.264802 15 C 10.973452 11.667071 11.083789 9.713270 8.844069 16 C 10.155442 10.973762 10.536700 9.207314 8.191199 17 C 8.764264 9.583522 9.170403 7.855314 6.808674 18 H 8.226938 9.163614 8.901783 7.654448 6.481817 19 H 10.693745 11.603787 11.268613 9.974493 8.876015 20 H 12.048933 12.752695 12.167931 10.795652 9.930219 21 H 11.335652 11.792876 10.981821 9.592514 9.001200 22 H 9.064596 9.421146 8.555494 7.169953 6.672659 23 H 6.183689 6.986111 6.622237 5.349730 4.227233 24 H 7.102820 7.345709 6.429257 5.047944 4.668054 25 H 5.156348 5.151575 4.120563 2.766737 2.764802 26 H 3.989846 4.812686 4.591212 3.457004 2.153852 27 H 3.875316 3.398829 2.140574 1.085947 2.167121 28 H 3.398609 2.157791 1.086984 2.146001 3.417253 29 H 2.158833 1.086528 2.160834 3.406076 3.913479 30 H 1.086880 2.157079 3.400602 3.876364 3.422720 6 7 8 9 10 6 C 0.000000 7 H 1.087745 0.000000 8 C 2.469786 2.656899 0.000000 9 C 3.754487 4.009545 1.353172 0.000000 10 C 4.981267 5.009755 2.515747 1.454130 0.000000 11 C 5.375794 5.123683 3.093354 2.515834 1.353179 12 C 6.808065 6.480662 4.556293 3.888434 2.523285 13 C 7.854160 7.652792 5.465700 4.520550 3.067371 14 C 9.169536 8.900539 6.817977 5.908378 4.454478 15 C 9.583185 9.162985 7.381355 6.670142 5.246435 16 C 8.764360 8.226720 6.750847 6.271825 4.956670 17 C 7.372719 6.853010 5.376569 4.980919 3.753554 18 H 6.853473 6.211277 5.125099 5.009413 4.008387 19 H 9.316229 8.678466 7.471062 7.130640 5.885806 20 H 10.657521 10.215474 8.467585 7.747635 6.316888 21 H 9.991724 9.796626 7.583133 6.557913 5.123864 22 H 7.766074 7.715129 5.308490 4.177271 2.797809 23 H 4.790694 4.359221 2.826283 2.760743 2.103568 24 H 5.877067 6.010238 3.418836 2.145437 1.088619 25 H 4.149512 4.641380 2.102000 1.088614 2.145367 26 H 2.597733 2.315371 1.089883 2.103440 2.760380 27 H 3.402962 4.305612 2.778184 2.796492 4.177053 28 H 3.866660 4.954404 4.676746 5.123656 6.558109 29 H 3.402557 4.298192 5.375263 6.317700 7.748247 30 H 2.150331 2.470210 4.619854 5.887088 7.131260 11 12 13 14 15 11 C 0.000000 12 C 1.462945 0.000000 13 C 2.533650 1.410260 0.000000 14 C 3.799480 2.437463 1.390675 0.000000 15 C 4.288785 2.826879 2.422125 1.398771 0.000000 16 C 3.762755 2.443482 2.789490 2.412032 1.395373 17 C 2.469983 1.408651 2.411598 2.779759 2.415948 18 H 2.657221 2.156425 3.398363 3.867500 3.399225 19 H 4.620038 3.422664 3.876347 3.400606 2.157083 20 H 5.375244 3.913404 3.406056 2.160811 1.086529 21 H 4.676606 3.417256 2.146042 1.086985 2.157781 22 H 2.777693 2.167002 1.085949 2.140698 3.398859 23 H 1.089884 2.154063 3.456274 4.590950 4.813199 24 H 2.101862 2.764069 2.767873 4.120470 5.149811 25 H 3.418826 4.667696 5.048141 6.428889 7.344529 26 H 2.825942 4.227145 5.348277 6.621326 6.986419 27 H 5.310076 6.674078 7.170467 8.555884 9.422031 28 H 7.584011 9.002037 9.592840 10.982053 11.793351 29 H 8.467536 9.930225 10.795318 12.167682 12.752681 30 H 7.470022 8.875119 9.973261 11.267664 11.603224 16 17 18 19 20 16 C 0.000000 17 C 1.393068 0.000000 18 H 2.150124 1.087745 0.000000 19 H 1.086881 2.150329 2.470251 0.000000 20 H 2.158834 3.402569 4.298220 2.490989 0.000000 21 H 3.398624 3.866723 4.954466 4.301757 2.488987 22 H 3.875271 3.402881 4.305489 4.962142 4.292468 23 H 3.991109 2.599231 2.317939 4.651636 5.877655 24 H 5.153723 4.147174 4.638499 6.173047 6.165760 25 H 7.101312 5.875880 6.008773 8.018424 8.398862 26 H 6.185133 4.792240 4.362141 6.792713 8.059909 27 H 9.066223 7.768072 7.717758 9.914942 10.488825 28 H 11.336576 9.992880 9.798164 12.116816 12.869938 29 H 12.049180 10.657784 10.215975 12.664460 13.838135 30 H 10.693412 9.315705 8.678174 11.144355 12.663991 21 22 23 24 25 21 H 0.000000 22 H 2.454668 0.000000 23 H 5.554545 3.838777 0.000000 24 H 4.588360 2.143004 3.063398 0.000000 25 H 6.937600 4.488311 3.814596 2.350316 0.000000 26 H 7.494018 5.409678 2.198135 3.814326 3.063441 27 H 9.074741 6.624270 5.412686 4.486871 2.137902 28 H 11.524532 9.074788 7.495581 6.937541 4.587445 29 H 12.869528 10.488038 8.059519 8.400178 6.167635 30 H 12.115670 9.912972 6.790423 8.020282 6.176246 26 27 28 29 30 26 H 0.000000 27 H 3.840562 0.000000 28 H 5.555177 2.454451 0.000000 29 H 5.877106 4.292399 2.489007 0.000000 30 H 4.649907 4.962193 4.301766 2.491013 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.076987 1.387332 0.070327 2 6 0 -5.833563 0.216754 0.004330 3 6 0 -5.181150 -1.018676 -0.064103 4 6 0 -3.792076 -1.084879 -0.065777 5 6 0 -3.009614 0.086443 0.002386 6 6 0 -3.685518 1.320590 0.068484 7 1 0 -3.102793 2.237609 0.120431 8 6 0 -1.546718 0.087083 0.006511 9 6 0 -0.726865 -0.989138 -0.019280 10 6 0 0.727263 -0.988767 -0.016730 11 6 0 1.546632 0.087979 0.001874 12 6 0 3.009575 0.087133 0.004719 13 6 0 3.791530 -1.083858 0.083215 14 6 0 5.180654 -1.018494 0.077053 15 6 0 5.833505 0.215900 -0.004303 16 6 0 5.077385 1.386389 -0.077134 17 6 0 3.685891 1.320518 -0.070485 18 1 0 3.103507 2.237410 -0.128155 19 1 0 5.571042 2.352739 -0.138602 20 1 0 6.919046 0.262151 -0.006872 21 1 0 5.760401 -1.935792 0.140247 22 1 0 3.308625 -2.053731 0.156929 23 1 0 1.098810 1.081598 0.006490 24 1 0 1.175695 -1.980522 -0.037279 25 1 0 -1.174612 -1.981110 -0.043674 26 1 0 -1.099105 1.080322 0.037585 27 1 0 -3.309714 -2.056115 -0.123301 28 1 0 -5.761236 -1.936349 -0.118068 29 1 0 -6.919084 0.263535 0.004630 30 1 0 -5.570239 2.354402 0.123122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3563227 0.1526150 0.1433850 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2183336870 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000043 -0.000025 -0.000001 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111000496 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001264 -0.000007525 -0.000022536 2 6 0.000021821 -0.000012574 0.000030413 3 6 -0.000058546 -0.000020045 0.000001317 4 6 0.000075116 0.000019863 -0.000051253 5 6 -0.000050417 -0.000093431 -0.000119115 6 6 -0.000027483 0.000037901 0.000000475 7 1 0.000001464 -0.000000865 0.000000173 8 6 -0.000390735 0.000138063 -0.000068888 9 6 -0.000092555 -0.000065576 0.000494325 10 6 0.000515410 0.000057640 0.000054300 11 6 0.000034280 -0.000244698 -0.000402635 12 6 -0.000092256 0.000253014 -0.000088171 13 6 -0.000089748 -0.000062769 0.000078495 14 6 0.000024275 0.000065973 -0.000076350 15 6 0.000029234 0.000032496 0.000039342 16 6 -0.000029689 0.000017296 -0.000006278 17 6 0.000007997 -0.000101860 -0.000029115 18 1 0.000000182 0.000004153 0.000000001 19 1 -0.000003533 0.000020264 0.000000252 20 1 0.000006642 -0.000034420 0.000009065 21 1 0.000005096 -0.000031159 0.000005429 22 1 -0.000043268 -0.000067228 0.000043663 23 1 0.000171443 -0.000032001 0.000101706 24 1 0.000064826 0.000114647 -0.000174321 25 1 -0.000166888 -0.000056602 -0.000013241 26 1 0.000047795 0.000035178 0.000199661 27 1 0.000027452 0.000019050 -0.000017831 28 1 0.000002286 0.000010998 0.000005467 29 1 0.000006476 0.000011571 0.000007973 30 1 0.000002060 -0.000007354 -0.000002322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515410 RMS 0.000118900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747479 RMS 0.000094314 Search for a saddle point. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00196 0.01268 0.01347 0.01754 0.01758 Eigenvalues --- 0.01991 0.01993 0.01998 0.02047 0.02067 Eigenvalues --- 0.02083 0.02086 0.02115 0.02126 0.02128 Eigenvalues --- 0.02131 0.02133 0.02133 0.02146 0.02147 Eigenvalues --- 0.02160 0.02164 0.02167 0.02168 0.02517 Eigenvalues --- 0.02688 0.03057 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16449 0.21929 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22013 0.22311 0.23465 Eigenvalues --- 0.23512 0.25005 0.25485 0.34735 0.34851 Eigenvalues --- 0.34860 0.34969 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35274 0.36714 0.36788 0.41081 Eigenvalues --- 0.41105 0.41602 0.41640 0.42387 0.44846 Eigenvalues --- 0.44859 0.45285 0.45287 0.46348 0.46354 Eigenvalues --- 0.47005 0.47006 0.54149 0.55161 Eigenvectors required to have negative eigenvalues: D41 D42 D43 D44 D25 1 -0.48489 -0.47172 -0.44506 -0.43189 -0.18388 D27 D26 D28 D33 D40 1 -0.17896 -0.16742 -0.16250 -0.08024 -0.07385 RFO step: Lambda0=1.090680881D-05 Lambda=-7.76099091D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03565216 RMS(Int)= 0.00034755 Iteration 2 RMS(Cart)= 0.00058924 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63684 0.00004 0.00000 0.00012 0.00012 2.63696 R2 2.63252 0.00000 0.00000 -0.00000 -0.00000 2.63252 R3 2.05391 -0.00000 0.00000 -0.00002 -0.00002 2.05389 R4 2.64333 -0.00002 0.00000 -0.00016 -0.00016 2.64317 R5 2.05324 -0.00000 0.00000 -0.00001 -0.00001 2.05323 R6 2.62795 0.00003 0.00000 0.00011 0.00011 2.62806 R7 2.05410 0.00001 0.00000 0.00003 0.00003 2.05414 R8 2.66504 -0.00006 0.00000 0.00001 0.00001 2.66505 R9 2.05214 0.00002 0.00000 -0.00006 -0.00006 2.05208 R10 2.66199 0.00001 0.00000 -0.00004 -0.00004 2.66195 R11 2.76448 -0.00010 0.00000 0.00005 0.00005 2.76454 R12 2.05554 -0.00000 0.00000 0.00001 0.00001 2.05555 R13 2.55713 0.00034 0.00000 0.00050 0.00050 2.55763 R14 2.05958 -0.00020 0.00000 -0.00051 -0.00051 2.05907 R15 2.74791 0.00075 0.00000 0.00200 0.00200 2.74991 R16 2.05718 -0.00005 0.00000 -0.00025 -0.00025 2.05693 R17 2.55714 0.00032 0.00000 0.00040 0.00040 2.55754 R18 2.05719 -0.00003 0.00000 -0.00012 -0.00012 2.05708 R19 2.76457 -0.00013 0.00000 -0.00018 -0.00018 2.76439 R20 2.05958 -0.00020 0.00000 -0.00047 -0.00047 2.05911 R21 2.66501 -0.00009 0.00000 -0.00018 -0.00018 2.66483 R22 2.66196 0.00001 0.00000 -0.00004 -0.00004 2.66192 R23 2.62799 0.00004 0.00000 0.00017 0.00017 2.62817 R24 2.05215 0.00003 0.00000 0.00005 0.00005 2.05220 R25 2.64329 -0.00002 0.00000 -0.00016 -0.00016 2.64313 R26 2.05410 0.00000 0.00000 0.00003 0.00003 2.05414 R27 2.63687 0.00005 0.00000 0.00021 0.00021 2.63708 R28 2.05324 -0.00000 0.00000 -0.00001 -0.00001 2.05324 R29 2.63252 0.00000 0.00000 -0.00000 -0.00000 2.63251 R30 2.05391 -0.00000 0.00000 -0.00002 -0.00002 2.05389 R31 2.05554 -0.00000 0.00000 0.00001 0.00001 2.05555 A1 2.09593 -0.00000 0.00000 0.00009 0.00009 2.09603 A2 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A3 2.08978 -0.00000 0.00000 -0.00009 -0.00009 2.08969 A4 2.08330 0.00001 0.00000 0.00002 0.00002 2.08331 A5 2.10084 0.00001 0.00000 0.00012 0.00012 2.10096 A6 2.09904 -0.00001 0.00000 -0.00013 -0.00013 2.09891 A7 2.10364 -0.00001 0.00000 -0.00010 -0.00010 2.10354 A8 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A9 2.08611 0.00000 0.00000 0.00010 0.00010 2.08621 A10 2.11134 -0.00001 0.00000 0.00008 0.00008 2.11142 A11 2.07867 0.00003 0.00000 -0.00001 -0.00001 2.07866 A12 2.09317 -0.00003 0.00000 -0.00007 -0.00007 2.09310 A13 2.05298 0.00004 0.00000 0.00002 0.00002 2.05300 A14 2.15955 -0.00017 0.00000 -0.00031 -0.00031 2.15924 A15 2.07065 0.00013 0.00000 0.00029 0.00029 2.07094 A16 2.11917 -0.00003 0.00000 -0.00011 -0.00011 2.11906 A17 2.08823 0.00002 0.00000 0.00011 0.00011 2.08834 A18 2.07578 0.00001 0.00000 0.00000 0.00000 2.07579 A19 2.22115 0.00004 0.00000 0.00024 0.00024 2.22140 A20 1.99454 -0.00002 0.00000 -0.00026 -0.00026 1.99428 A21 2.06749 -0.00002 0.00000 0.00001 0.00001 2.06750 A22 2.22136 -0.00005 0.00000 0.00039 0.00039 2.22175 A23 2.06685 -0.00014 0.00000 -0.00089 -0.00089 2.06596 A24 1.99497 0.00019 0.00000 0.00050 0.00050 1.99548 A25 2.22149 -0.00004 0.00000 0.00053 0.00053 2.22202 A26 1.99507 0.00021 0.00000 0.00086 0.00086 1.99593 A27 2.06661 -0.00017 0.00000 -0.00139 -0.00139 2.06522 A28 2.22066 -0.00006 0.00000 -0.00093 -0.00093 2.21973 A29 2.06768 0.00002 0.00000 0.00057 0.00056 2.06825 A30 1.99480 0.00003 0.00000 0.00035 0.00035 1.99515 A31 2.15923 -0.00026 0.00000 -0.00118 -0.00118 2.15805 A32 2.07089 0.00019 0.00000 0.00090 0.00090 2.07179 A33 2.05306 0.00006 0.00000 0.00029 0.00029 2.05334 A34 2.11132 -0.00001 0.00000 -0.00001 -0.00001 2.11131 A35 2.09300 -0.00005 0.00000 -0.00043 -0.00044 2.09257 A36 2.07884 0.00006 0.00000 0.00043 0.00043 2.07927 A37 2.10360 -0.00001 0.00000 -0.00016 -0.00016 2.10344 A38 2.08614 0.00000 0.00000 0.00012 0.00012 2.08626 A39 2.09344 0.00001 0.00000 0.00004 0.00004 2.09348 A40 2.08333 0.00001 0.00000 0.00008 0.00008 2.08341 A41 2.09903 -0.00001 0.00000 -0.00016 -0.00016 2.09887 A42 2.10082 0.00000 0.00000 0.00008 0.00008 2.10090 A43 2.09596 -0.00000 0.00000 0.00010 0.00010 2.09606 A44 2.09745 0.00000 0.00000 -0.00000 -0.00000 2.09745 A45 2.08978 -0.00000 0.00000 -0.00010 -0.00010 2.08968 A46 2.11909 -0.00004 0.00000 -0.00030 -0.00030 2.11878 A47 2.07582 0.00002 0.00000 0.00012 0.00012 2.07594 A48 2.08827 0.00002 0.00000 0.00019 0.00019 2.08846 D1 -0.00059 -0.00000 0.00000 -0.00032 -0.00032 -0.00091 D2 -3.14069 -0.00001 0.00000 -0.00021 -0.00021 -3.14091 D3 3.14076 0.00000 0.00000 -0.00029 -0.00029 3.14047 D4 0.00065 -0.00001 0.00000 -0.00019 -0.00019 0.00047 D5 -0.00126 0.00001 0.00000 0.00012 0.00012 -0.00114 D6 -3.14132 0.00000 0.00000 0.00019 0.00019 -3.14113 D7 3.14058 0.00001 0.00000 0.00009 0.00009 3.14067 D8 0.00052 -0.00000 0.00000 0.00017 0.00017 0.00068 D9 0.00071 -0.00000 0.00000 0.00010 0.00010 0.00082 D10 -3.13922 -0.00001 0.00000 0.00030 0.00030 -3.13892 D11 3.14082 0.00001 0.00000 0.00000 0.00000 3.14082 D12 0.00088 -0.00000 0.00000 0.00020 0.00020 0.00108 D13 0.00101 -0.00000 0.00000 0.00032 0.00032 0.00132 D14 -3.13772 -0.00001 0.00000 0.00105 0.00105 -3.13667 D15 3.14095 0.00001 0.00000 0.00012 0.00012 3.14106 D16 0.00222 -0.00000 0.00000 0.00086 0.00086 0.00308 D17 -0.00275 0.00001 0.00000 -0.00050 -0.00050 -0.00326 D18 3.14006 -0.00000 0.00000 -0.00084 -0.00084 3.13923 D19 3.13595 0.00002 0.00000 -0.00125 -0.00125 3.13470 D20 -0.00442 0.00000 0.00000 -0.00158 -0.00158 -0.00600 D21 0.00289 -0.00002 0.00000 0.00029 0.00029 0.00317 D22 -3.14023 -0.00001 0.00000 0.00021 0.00021 -3.14001 D23 -3.13987 -0.00000 0.00000 0.00060 0.00060 -3.13926 D24 0.00021 0.00001 0.00000 0.00053 0.00053 0.00074 D25 -0.03017 0.00004 0.00000 -0.01348 -0.01348 -0.04365 D26 3.11534 0.00002 0.00000 -0.01224 -0.01224 3.10310 D27 3.11266 0.00002 0.00000 -0.01382 -0.01382 3.09884 D28 -0.02502 0.00001 0.00000 -0.01257 -0.01257 -0.03759 D29 3.14026 -0.00003 0.00000 -0.00193 -0.00193 3.13833 D30 -0.00288 -0.00003 0.00000 -0.00329 -0.00329 -0.00617 D31 -0.00539 -0.00002 0.00000 -0.00322 -0.00322 -0.00861 D32 3.13466 -0.00002 0.00000 -0.00458 -0.00458 3.13007 D33 -0.00934 -0.00008 0.00000 -0.01373 -0.01373 -0.02307 D34 3.13781 -0.00011 0.00000 -0.01241 -0.01241 3.12540 D35 3.13374 -0.00007 0.00000 -0.01241 -0.01241 3.12133 D36 -0.00229 -0.00010 0.00000 -0.01109 -0.01109 -0.01339 D37 3.14133 -0.00005 0.00000 -0.00285 -0.00285 3.13849 D38 -0.01090 0.00000 0.00000 -0.00436 -0.00436 -0.01526 D39 -0.00602 -0.00002 0.00000 -0.00421 -0.00421 -0.01023 D40 3.12493 0.00003 0.00000 -0.00572 -0.00572 3.11921 D41 -0.08145 0.00012 0.00000 -0.03322 -0.03322 -0.11467 D42 3.06386 0.00008 0.00000 -0.03434 -0.03434 3.02952 D43 3.07040 0.00007 0.00000 -0.03176 -0.03176 3.03865 D44 -0.06747 0.00003 0.00000 -0.03288 -0.03288 -0.10034 D45 3.13782 -0.00001 0.00000 -0.00189 -0.00189 3.13592 D46 -0.01151 0.00002 0.00000 -0.00349 -0.00349 -0.01500 D47 -0.00746 0.00003 0.00000 -0.00078 -0.00078 -0.00825 D48 3.12639 0.00006 0.00000 -0.00238 -0.00238 3.12402 D49 -3.13721 -0.00000 0.00000 0.00146 0.00146 -3.13575 D50 0.00032 0.00002 0.00000 0.00144 0.00144 0.00176 D51 0.00788 -0.00004 0.00000 0.00041 0.00041 0.00828 D52 -3.13777 -0.00002 0.00000 0.00039 0.00039 -3.13738 D53 0.00267 -0.00001 0.00000 0.00044 0.00044 0.00311 D54 3.13984 0.00002 0.00000 0.00028 0.00028 3.14012 D55 -3.13125 -0.00004 0.00000 0.00203 0.00203 -3.12922 D56 0.00592 -0.00001 0.00000 0.00187 0.00187 0.00778 D57 0.00199 -0.00001 0.00000 0.00030 0.00030 0.00229 D58 3.13954 0.00002 0.00000 0.00027 0.00027 3.13981 D59 -3.13515 -0.00004 0.00000 0.00046 0.00046 -3.13469 D60 0.00239 -0.00001 0.00000 0.00044 0.00044 0.00283 D61 -0.00161 -0.00000 0.00000 -0.00067 -0.00067 -0.00228 D62 3.13929 0.00000 0.00000 -0.00066 -0.00066 3.13863 D63 -3.13915 -0.00003 0.00000 -0.00065 -0.00065 -3.13980 D64 0.00175 -0.00002 0.00000 -0.00063 -0.00063 0.00112 D65 -0.00345 0.00003 0.00000 0.00032 0.00032 -0.00314 D66 -3.14096 0.00000 0.00000 0.00033 0.00033 -3.14063 D67 3.13883 0.00002 0.00000 0.00030 0.00030 3.13913 D68 0.00132 -0.00000 0.00000 0.00032 0.00032 0.00164 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.143072 0.001800 NO RMS Displacement 0.035752 0.001200 NO Predicted change in Energy= 1.603150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080912 0.108446 0.179638 2 6 0 0.010455 0.007578 1.568407 3 6 0 1.270289 -0.095587 2.167200 4 6 0 2.423680 -0.097067 1.390184 5 6 0 2.352686 0.006527 -0.014498 6 6 0 1.074681 0.107042 -0.598337 7 1 0 0.995147 0.186465 -1.680264 8 6 0 3.525808 0.013876 -0.888508 9 6 0 4.826202 -0.026589 -0.515497 10 6 0 5.993347 -0.023075 -1.384601 11 6 0 6.008501 -0.003485 -2.737767 12 6 0 7.183808 0.003613 -3.608706 13 6 0 8.506529 0.124812 -3.135111 14 6 0 9.584650 0.118327 -4.013656 15 6 0 9.377466 -0.005403 -5.391366 16 6 0 8.075402 -0.120007 -5.880106 17 6 0 6.995745 -0.113473 -4.999805 18 1 0 5.983830 -0.204149 -5.388398 19 1 0 7.899192 -0.214054 -6.948467 20 1 0 10.222751 -0.008311 -6.074025 21 1 0 10.594551 0.214661 -3.623280 22 1 0 8.692507 0.233745 -2.070737 23 1 0 5.056836 -0.002918 -3.268465 24 1 0 6.945593 -0.045034 -0.857625 25 1 0 5.058508 -0.063988 0.547246 26 1 0 3.291845 0.062365 -1.951603 27 1 0 3.389580 -0.182935 1.878931 28 1 0 1.352298 -0.177149 3.248031 29 1 0 -0.887886 0.007581 2.179569 30 1 0 -1.053181 0.188185 -0.299548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395421 0.000000 3 C 2.412006 1.398706 0.000000 4 C 2.789380 2.422059 1.390708 0.000000 5 C 2.443456 2.826948 2.437584 1.410285 0.000000 6 C 1.393069 2.416040 2.779841 2.411572 1.408641 7 H 2.150169 3.399336 3.867588 3.398346 2.156402 8 C 3.762753 4.288844 3.799566 2.533660 1.462930 9 C 4.957944 5.247404 4.454901 3.067360 2.523960 10 C 6.273815 6.672046 5.909977 4.521883 3.890047 11 C 6.753127 7.383753 6.820398 5.468059 4.558648 12 C 8.193821 8.846441 8.266840 6.903467 6.021468 13 C 9.204997 9.711854 8.973642 7.584760 6.900870 14 C 10.535981 11.083182 10.362304 8.973705 8.264809 15 C 10.977702 11.669597 11.084510 9.713545 8.846376 16 C 10.163570 10.979071 10.538942 9.208671 8.195783 17 C 8.772397 9.589074 9.173174 7.857226 6.813639 18 H 8.239043 9.171869 8.905971 7.657370 6.489098 19 H 10.704950 11.611134 11.271725 9.976373 8.882134 20 H 12.053523 12.755313 12.168484 10.795731 9.932573 21 H 11.333092 11.790657 10.980336 9.591409 8.999721 22 H 9.058298 9.416610 8.553238 7.168374 6.668813 23 H 6.188559 6.990093 6.625178 5.352138 4.230936 24 H 7.104311 7.347417 6.431267 5.050054 4.669937 25 H 5.155435 5.150800 4.120177 2.766579 2.764417 26 H 3.989963 4.812587 4.590880 3.456396 2.153489 27 H 3.875153 3.398707 2.140590 1.085914 2.167052 28 H 3.398630 2.157731 1.087002 2.146129 3.417398 29 H 2.158959 1.086524 2.160674 3.405958 3.913469 30 H 1.086869 2.157127 3.400571 3.876226 3.422599 6 7 8 9 10 6 C 0.000000 7 H 1.087750 0.000000 8 C 2.470001 2.657238 0.000000 9 C 3.754814 4.009870 1.353440 0.000000 10 C 4.982812 5.011320 2.517185 1.455191 0.000000 11 C 5.378843 5.127193 3.095774 2.517309 1.353392 12 C 6.811348 6.484740 4.558568 3.889365 2.522807 13 C 7.852892 7.651225 5.465081 4.519968 3.066308 14 C 9.169739 8.901063 6.818139 5.907703 4.453020 15 C 9.587596 9.169098 7.383630 6.669973 5.244686 16 C 8.772613 8.237877 6.755204 6.272564 4.955191 17 C 7.381094 6.864145 5.381397 4.982317 3.752689 18 H 6.865950 6.228145 5.132096 5.011666 4.007900 19 H 9.327444 8.693688 7.476733 7.131726 5.884328 20 H 10.662254 10.222121 8.469895 7.747278 6.314964 21 H 9.989484 9.794114 7.581980 6.556704 5.122430 22 H 7.759851 7.707402 5.304788 4.175507 2.796820 23 H 4.795751 4.365268 2.829933 2.762713 2.103901 24 H 5.878602 6.011500 3.420431 2.146907 1.088558 25 H 4.148794 4.640629 2.101577 1.088480 2.146539 26 H 2.597911 2.315998 1.089615 2.103465 2.761685 27 H 3.402896 4.305535 2.777771 2.796714 4.178014 28 H 3.866831 4.954580 4.676708 5.123946 6.559295 29 H 3.402694 4.298386 5.375299 6.317860 7.749556 30 H 2.150268 2.470228 4.620000 5.887266 7.132708 11 12 13 14 15 11 C 0.000000 12 C 1.462851 0.000000 13 C 2.532684 1.410167 0.000000 14 C 3.798892 2.437455 1.390765 0.000000 15 C 4.288533 2.826675 2.422018 1.398684 0.000000 16 C 3.762972 2.443252 2.789409 2.412109 1.395482 17 C 2.470540 1.408629 2.411708 2.780046 2.416111 18 H 2.658331 2.156482 3.398459 3.867791 3.399452 19 H 4.620503 3.422449 3.876257 3.400641 2.157172 20 H 5.374993 3.913197 3.405929 2.160632 1.086527 21 H 4.675851 3.417297 2.146210 1.087002 2.157742 22 H 2.775805 2.166675 1.085978 2.141069 3.398961 23 H 1.089636 2.154024 3.454632 4.590328 4.813996 24 H 2.101143 2.761804 2.766282 4.117262 5.144938 25 H 3.420154 4.668341 5.048193 6.428144 7.343292 26 H 2.828888 4.230463 5.347665 6.622280 6.990804 27 H 5.310823 6.674213 7.170669 8.555246 9.420377 28 H 7.585523 9.003001 9.592639 10.981395 11.792879 29 H 8.469974 9.932592 10.794193 12.167264 12.755260 30 H 7.473218 8.878771 9.971584 11.267782 11.608723 16 17 18 19 20 16 C 0.000000 17 C 1.393066 0.000000 18 H 2.150240 1.087749 0.000000 19 H 1.086871 2.150259 2.470329 0.000000 20 H 2.158978 3.402731 4.298475 2.491165 0.000000 21 H 3.398732 3.867028 4.954774 4.301816 2.488795 22 H 3.875211 3.402794 4.305294 4.962068 4.292617 23 H 3.993260 2.601755 2.322483 4.654673 5.878595 24 H 5.148535 4.143050 4.634459 6.167356 6.160515 25 H 7.100398 5.875808 6.008971 8.017339 8.397246 26 H 6.192642 4.800138 4.373714 6.802404 8.064541 27 H 9.064411 7.766998 7.716518 9.912644 10.486764 28 H 11.336944 9.993966 9.799986 12.117415 12.869117 29 H 12.054675 10.663475 10.224453 12.672131 13.840821 30 H 10.703674 9.325696 8.693091 11.158624 12.670037 21 22 23 24 25 21 H 0.000000 22 H 2.455307 0.000000 23 H 5.553335 3.835188 0.000000 24 H 4.585978 2.145009 3.062895 0.000000 25 H 6.936765 4.488699 3.816200 2.352681 0.000000 26 H 7.493145 5.404693 2.203084 3.815520 3.062893 27 H 9.074361 6.625294 5.413671 4.489207 2.138423 28 H 11.523354 9.073962 7.497912 6.939655 4.587270 29 H 12.867102 10.483328 8.063554 8.401827 6.166782 30 H 12.112702 9.905433 6.795829 8.021609 6.175224 26 27 28 29 30 26 H 0.000000 27 H 3.839624 0.000000 28 H 5.554764 2.454585 0.000000 29 H 5.877052 4.292248 2.488807 0.000000 30 H 4.650200 4.962018 4.301757 2.491177 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.079764 1.383095 0.107560 2 6 0 -5.834917 0.214151 0.005010 3 6 0 -5.181027 -1.017891 -0.099291 4 6 0 -3.791817 -1.082397 -0.100235 5 6 0 -3.010822 0.087160 0.005054 6 6 0 -3.688215 1.318045 0.106693 7 1 0 -3.106615 2.233700 0.187430 8 6 0 -1.547915 0.088716 0.013047 9 6 0 -0.726803 -0.986396 -0.028300 10 6 0 0.728381 -0.985208 -0.024145 11 6 0 1.547817 0.091707 -0.002951 12 6 0 3.010646 0.089494 0.004788 13 6 0 3.789598 -1.079848 0.124978 14 6 0 5.178974 -1.017961 0.119174 15 6 0 5.834678 0.211462 -0.002846 16 6 0 5.081337 1.380628 -0.116431 17 6 0 3.689680 1.318248 -0.110580 18 1 0 3.109441 2.233913 -0.200453 19 1 0 5.577332 2.343270 -0.209148 20 1 0 6.920327 0.255045 -0.005228 21 1 0 5.756531 -1.933862 0.214705 22 1 0 3.303813 -2.045136 0.232582 23 1 0 1.100668 1.085369 -0.001432 24 1 0 1.178226 -1.976205 -0.047051 25 1 0 -1.174370 -1.977845 -0.067041 26 1 0 -1.101473 1.081422 0.062879 27 1 0 -3.308179 -2.050784 -0.187010 28 1 0 -5.759986 -1.934140 -0.182167 29 1 0 -6.920490 0.259605 0.004589 30 1 0 -5.574214 2.347616 0.188197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3583141 0.1524950 0.1433581 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1366247676 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000009 0.000025 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110993632 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010487 -0.000000407 0.000003113 2 6 -0.000012603 0.000004445 -0.000023979 3 6 0.000013811 0.000006949 -0.000008148 4 6 0.000038166 0.000032156 -0.000038708 5 6 0.000017575 -0.000025101 -0.000000974 6 6 -0.000017364 -0.000036759 -0.000001888 7 1 -0.000006925 0.000001685 0.000004494 8 6 -0.000039592 0.000108538 -0.000028866 9 6 0.000049751 -0.000113206 0.000037095 10 6 0.000007562 0.000194220 0.000108990 11 6 -0.000097785 -0.000122286 -0.000065099 12 6 0.000042883 0.000030528 -0.000049899 13 6 -0.000017726 -0.000093725 0.000052168 14 6 0.000005747 -0.000011506 -0.000012501 15 6 -0.000016335 -0.000005952 0.000006929 16 6 0.000002770 0.000000718 0.000000450 17 6 0.000004744 0.000124508 -0.000016918 18 1 0.000005462 -0.000002430 -0.000000866 19 1 0.000006220 -0.000001735 -0.000007772 20 1 -0.000006756 0.000004679 -0.000012222 21 1 -0.000008861 0.000001526 0.000001662 22 1 -0.000031043 0.000000602 0.000019049 23 1 -0.000017558 -0.000173736 0.000048408 24 1 0.000030241 0.000085978 -0.000028256 25 1 -0.000032184 -0.000081584 0.000049298 26 1 0.000045603 0.000084203 -0.000005739 27 1 0.000051483 -0.000010495 -0.000011502 28 1 0.000009646 -0.000000680 -0.000009558 29 1 -0.000008851 -0.000001463 -0.000008843 30 1 -0.000007596 0.000000331 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194220 RMS 0.000049102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261342 RMS 0.000055110 Search for a saddle point. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00039 0.01268 0.01344 0.01754 0.01762 Eigenvalues --- 0.01992 0.01993 0.01998 0.02047 0.02067 Eigenvalues --- 0.02083 0.02086 0.02118 0.02126 0.02128 Eigenvalues --- 0.02131 0.02133 0.02134 0.02146 0.02147 Eigenvalues --- 0.02161 0.02164 0.02167 0.02168 0.02517 Eigenvalues --- 0.02688 0.03073 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16023 Eigenvalues --- 0.16438 0.21977 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22013 0.23462 0.23468 Eigenvalues --- 0.24474 0.25006 0.25808 0.34735 0.34851 Eigenvalues --- 0.34860 0.34994 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35275 0.36715 0.36791 0.41096 Eigenvalues --- 0.41105 0.41625 0.41640 0.42768 0.44846 Eigenvalues --- 0.44857 0.45286 0.45287 0.46348 0.46354 Eigenvalues --- 0.47005 0.47006 0.54149 0.55214 Eigenvectors required to have negative eigenvalues: D41 D42 D43 D44 D33 1 -0.43640 -0.42344 -0.38949 -0.37653 -0.23872 D35 D34 D25 D27 D36 1 -0.21610 -0.20202 -0.18520 -0.18079 -0.17940 RFO step: Lambda0=4.082717930D-04 Lambda=-1.12813790D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01775098 RMS(Int)= 0.00008247 Iteration 2 RMS(Cart)= 0.00013579 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63696 -0.00001 0.00000 -0.00001 -0.00001 2.63695 R2 2.63252 -0.00001 0.00000 -0.00002 -0.00002 2.63250 R3 2.05389 0.00001 0.00000 0.00002 0.00002 2.05391 R4 2.64317 0.00004 0.00000 0.00011 0.00011 2.64328 R5 2.05323 0.00000 0.00000 0.00001 0.00001 2.05324 R6 2.62806 -0.00001 0.00000 0.00000 0.00000 2.62806 R7 2.05414 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R8 2.66505 -0.00008 0.00000 -0.00031 -0.00031 2.66474 R9 2.05208 0.00004 0.00000 0.00017 0.00017 2.05225 R10 2.66195 0.00002 0.00000 0.00007 0.00007 2.66202 R11 2.76454 -0.00011 0.00000 -0.00043 -0.00043 2.76410 R12 2.05555 -0.00000 0.00000 -0.00001 -0.00001 2.05553 R13 2.55763 -0.00003 0.00000 0.00004 0.00004 2.55767 R14 2.05907 -0.00000 0.00000 -0.00011 -0.00011 2.05897 R15 2.74991 -0.00010 0.00000 0.00011 0.00011 2.75002 R16 2.05693 0.00004 0.00000 0.00014 0.00014 2.05707 R17 2.55754 0.00003 0.00000 0.00018 0.00018 2.55772 R18 2.05708 0.00001 0.00000 0.00003 0.00003 2.05711 R19 2.76439 0.00000 0.00000 -0.00006 -0.00006 2.76433 R20 2.05911 -0.00001 0.00000 -0.00013 -0.00013 2.05898 R21 2.66483 -0.00005 0.00000 -0.00023 -0.00023 2.66460 R22 2.66192 0.00001 0.00000 0.00002 0.00002 2.66194 R23 2.62817 0.00001 0.00000 0.00006 0.00006 2.62822 R24 2.05220 0.00001 0.00000 0.00008 0.00008 2.05228 R25 2.64313 0.00002 0.00000 0.00003 0.00003 2.64316 R26 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05411 R27 2.63708 -0.00001 0.00000 0.00000 0.00000 2.63708 R28 2.05324 0.00000 0.00000 0.00001 0.00001 2.05325 R29 2.63251 -0.00001 0.00000 -0.00002 -0.00002 2.63249 R30 2.05389 0.00001 0.00000 0.00002 0.00002 2.05391 R31 2.05555 -0.00000 0.00000 -0.00002 -0.00002 2.05553 A1 2.09603 -0.00002 0.00000 -0.00011 -0.00011 2.09591 A2 2.09747 0.00001 0.00000 0.00004 0.00004 2.09751 A3 2.08969 0.00001 0.00000 0.00007 0.00007 2.08976 A4 2.08331 0.00001 0.00000 0.00007 0.00007 2.08338 A5 2.10096 -0.00002 0.00000 -0.00011 -0.00011 2.10085 A6 2.09891 0.00001 0.00000 0.00004 0.00004 2.09896 A7 2.10354 0.00001 0.00000 0.00006 0.00006 2.10360 A8 2.09343 0.00001 0.00000 0.00007 0.00007 2.09350 A9 2.08621 -0.00001 0.00000 -0.00012 -0.00012 2.08609 A10 2.11142 -0.00003 0.00000 -0.00021 -0.00021 2.11121 A11 2.07866 0.00005 0.00000 0.00042 0.00042 2.07908 A12 2.09310 -0.00002 0.00000 -0.00021 -0.00021 2.09289 A13 2.05300 0.00005 0.00000 0.00030 0.00030 2.05330 A14 2.15924 -0.00014 0.00000 -0.00087 -0.00087 2.15837 A15 2.07094 0.00009 0.00000 0.00057 0.00057 2.07152 A16 2.11906 -0.00001 0.00000 -0.00010 -0.00010 2.11896 A17 2.08834 -0.00000 0.00000 -0.00002 -0.00002 2.08832 A18 2.07579 0.00001 0.00000 0.00011 0.00011 2.07590 A19 2.22140 -0.00005 0.00000 -0.00028 -0.00028 2.22111 A20 1.99428 0.00007 0.00000 0.00052 0.00052 1.99480 A21 2.06750 -0.00002 0.00000 -0.00024 -0.00024 2.06726 A22 2.22175 -0.00026 0.00000 -0.00175 -0.00175 2.22000 A23 2.06596 0.00009 0.00000 0.00031 0.00031 2.06627 A24 1.99548 0.00017 0.00000 0.00143 0.00143 1.99691 A25 2.22202 -0.00023 0.00000 -0.00151 -0.00151 2.22051 A26 1.99593 0.00015 0.00000 0.00138 0.00138 1.99731 A27 2.06522 0.00007 0.00000 0.00012 0.00012 2.06534 A28 2.21973 -0.00005 0.00000 -0.00048 -0.00049 2.21925 A29 2.06825 -0.00003 0.00000 -0.00021 -0.00021 2.06803 A30 1.99515 0.00008 0.00000 0.00068 0.00068 1.99583 A31 2.15805 -0.00012 0.00000 -0.00092 -0.00092 2.15714 A32 2.07179 0.00008 0.00000 0.00065 0.00065 2.07244 A33 2.05334 0.00004 0.00000 0.00026 0.00026 2.05361 A34 2.11131 -0.00002 0.00000 -0.00016 -0.00016 2.11115 A35 2.09257 -0.00002 0.00000 -0.00031 -0.00031 2.09226 A36 2.07927 0.00005 0.00000 0.00046 0.00046 2.07973 A37 2.10344 -0.00000 0.00000 -0.00001 -0.00001 2.10342 A38 2.08626 -0.00000 0.00000 -0.00004 -0.00004 2.08622 A39 2.09348 0.00001 0.00000 0.00005 0.00005 2.09353 A40 2.08341 0.00001 0.00000 0.00009 0.00009 2.08350 A41 2.09887 0.00001 0.00000 0.00004 0.00004 2.09891 A42 2.10090 -0.00002 0.00000 -0.00014 -0.00014 2.10076 A43 2.09606 -0.00001 0.00000 -0.00006 -0.00006 2.09599 A44 2.09745 -0.00000 0.00000 -0.00002 -0.00002 2.09743 A45 2.08968 0.00001 0.00000 0.00008 0.00008 2.08976 A46 2.11878 -0.00001 0.00000 -0.00013 -0.00013 2.11866 A47 2.07594 0.00001 0.00000 0.00009 0.00009 2.07603 A48 2.08846 0.00000 0.00000 0.00003 0.00003 2.08849 D1 -0.00091 -0.00000 0.00000 -0.00025 -0.00025 -0.00115 D2 -3.14091 0.00000 0.00000 0.00002 0.00002 -3.14089 D3 3.14047 -0.00000 0.00000 -0.00021 -0.00021 3.14025 D4 0.00047 0.00000 0.00000 0.00005 0.00005 0.00052 D5 -0.00114 0.00000 0.00000 -0.00003 -0.00003 -0.00117 D6 -3.14113 0.00000 0.00000 0.00020 0.00020 -3.14093 D7 3.14067 -0.00000 0.00000 -0.00007 -0.00007 3.14060 D8 0.00068 0.00000 0.00000 0.00017 0.00017 0.00085 D9 0.00082 -0.00000 0.00000 0.00008 0.00008 0.00090 D10 -3.13892 0.00000 0.00000 0.00042 0.00042 -3.13850 D11 3.14082 -0.00000 0.00000 -0.00018 -0.00018 3.14064 D12 0.00108 0.00000 0.00000 0.00016 0.00016 0.00124 D13 0.00132 0.00000 0.00000 0.00037 0.00037 0.00169 D14 -3.13667 0.00000 0.00000 0.00091 0.00091 -3.13575 D15 3.14106 0.00000 0.00000 0.00003 0.00003 3.14109 D16 0.00308 0.00000 0.00000 0.00057 0.00057 0.00365 D17 -0.00326 -0.00000 0.00000 -0.00063 -0.00063 -0.00389 D18 3.13923 -0.00000 0.00000 -0.00059 -0.00059 3.13864 D19 3.13470 -0.00001 0.00000 -0.00118 -0.00118 3.13352 D20 -0.00600 -0.00000 0.00000 -0.00114 -0.00114 -0.00714 D21 0.00317 0.00000 0.00000 0.00047 0.00047 0.00364 D22 -3.14001 0.00000 0.00000 0.00023 0.00023 -3.13978 D23 -3.13926 0.00000 0.00000 0.00043 0.00043 -3.13884 D24 0.00074 -0.00000 0.00000 0.00019 0.00019 0.00093 D25 -0.04365 0.00003 0.00000 -0.00428 -0.00428 -0.04793 D26 3.10310 0.00004 0.00000 -0.00283 -0.00283 3.10027 D27 3.09884 0.00003 0.00000 -0.00424 -0.00424 3.09460 D28 -0.03759 0.00004 0.00000 -0.00279 -0.00279 -0.04039 D29 3.13833 -0.00002 0.00000 -0.00137 -0.00137 3.13696 D30 -0.00617 -0.00004 0.00000 -0.00300 -0.00300 -0.00917 D31 -0.00861 -0.00003 0.00000 -0.00287 -0.00287 -0.01148 D32 3.13007 -0.00005 0.00000 -0.00449 -0.00449 3.12558 D33 -0.02307 -0.00014 0.00000 -0.01874 -0.01874 -0.04182 D34 3.12540 -0.00013 0.00000 -0.01713 -0.01713 3.10826 D35 3.12133 -0.00013 0.00000 -0.01718 -0.01718 3.10415 D36 -0.01339 -0.00011 0.00000 -0.01557 -0.01557 -0.02895 D37 3.13849 -0.00002 0.00000 -0.00158 -0.00159 3.13690 D38 -0.01526 -0.00003 0.00000 -0.00326 -0.00326 -0.01853 D39 -0.01023 -0.00003 0.00000 -0.00325 -0.00325 -0.01347 D40 3.11921 -0.00004 0.00000 -0.00493 -0.00493 3.11428 D41 -0.11467 0.00012 0.00000 -0.00571 -0.00571 -0.12038 D42 3.02952 0.00012 0.00000 -0.00548 -0.00548 3.02405 D43 3.03865 0.00012 0.00000 -0.00408 -0.00408 3.03457 D44 -0.10034 0.00013 0.00000 -0.00385 -0.00385 -0.10420 D45 3.13592 0.00000 0.00000 -0.00100 -0.00100 3.13492 D46 -0.01500 0.00000 0.00000 -0.00196 -0.00196 -0.01696 D47 -0.00825 -0.00001 0.00000 -0.00123 -0.00123 -0.00948 D48 3.12402 -0.00000 0.00000 -0.00218 -0.00218 3.12183 D49 -3.13575 -0.00000 0.00000 0.00082 0.00082 -3.13493 D50 0.00176 -0.00000 0.00000 0.00033 0.00033 0.00209 D51 0.00828 0.00000 0.00000 0.00104 0.00104 0.00932 D52 -3.13738 0.00000 0.00000 0.00054 0.00054 -3.13684 D53 0.00311 0.00000 0.00000 0.00061 0.00061 0.00372 D54 3.14012 0.00000 0.00000 0.00006 0.00006 3.14018 D55 -3.12922 0.00000 0.00000 0.00156 0.00156 -3.12766 D56 0.00778 -0.00000 0.00000 0.00101 0.00101 0.00879 D57 0.00229 -0.00000 0.00000 0.00024 0.00024 0.00253 D58 3.13981 -0.00000 0.00000 -0.00025 -0.00025 3.13956 D59 -3.13469 0.00000 0.00000 0.00079 0.00079 -3.13390 D60 0.00283 -0.00000 0.00000 0.00030 0.00030 0.00313 D61 -0.00228 -0.00000 0.00000 -0.00043 -0.00043 -0.00271 D62 3.13863 -0.00000 0.00000 -0.00043 -0.00043 3.13820 D63 -3.13980 0.00000 0.00000 0.00006 0.00006 -3.13974 D64 0.00112 0.00000 0.00000 0.00007 0.00007 0.00118 D65 -0.00314 -0.00000 0.00000 -0.00022 -0.00022 -0.00336 D66 -3.14063 0.00000 0.00000 0.00028 0.00028 -3.14035 D67 3.13913 -0.00000 0.00000 -0.00023 -0.00023 3.13890 D68 0.00164 0.00000 0.00000 0.00028 0.00028 0.00192 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.067166 0.001800 NO RMS Displacement 0.017757 0.001200 NO Predicted change in Energy=-3.060488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078656 0.126516 0.178655 2 6 0 0.011282 0.006524 1.565990 3 6 0 1.270048 -0.113741 2.163978 4 6 0 2.423890 -0.113170 1.387627 5 6 0 2.354263 0.010149 -0.015363 6 6 0 1.077383 0.127362 -0.598644 7 1 0 0.999084 0.221926 -1.679435 8 6 0 3.528388 0.021345 -0.887600 9 6 0 4.828007 -0.028602 -0.512969 10 6 0 5.995049 -0.022746 -1.382292 11 6 0 6.007880 -0.011278 -2.735668 12 6 0 7.182096 0.000064 -3.607984 13 6 0 8.503271 0.141607 -3.136075 14 6 0 9.581252 0.137098 -4.014853 15 6 0 9.375137 -0.004145 -5.391052 16 6 0 8.074318 -0.138020 -5.878211 17 6 0 6.994834 -0.133691 -4.997699 18 1 0 5.983894 -0.239692 -5.384921 19 1 0 7.899008 -0.245408 -6.945474 20 1 0 10.220220 -0.005209 -6.073976 21 1 0 10.590054 0.249241 -3.625896 22 1 0 8.687657 0.265791 -2.073053 23 1 0 5.055369 -0.023292 -3.264564 24 1 0 6.948209 -0.036864 -0.856668 25 1 0 5.058851 -0.075026 0.549811 26 1 0 3.296661 0.083154 -1.950435 27 1 0 3.389072 -0.213389 1.875257 28 1 0 1.350900 -0.210660 3.243613 29 1 0 -0.887426 0.004680 2.176617 30 1 0 -1.050085 0.219477 -0.299882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395416 0.000000 3 C 2.412102 1.398766 0.000000 4 C 2.789588 2.422152 1.390709 0.000000 5 C 2.443416 2.826704 2.437293 1.410119 0.000000 6 C 1.393061 2.415950 2.779807 2.411682 1.408680 7 H 2.150145 3.399255 3.867547 3.398416 2.156501 8 C 3.762808 4.288398 3.798746 2.532719 1.462700 9 C 4.957595 5.246346 4.453354 3.065811 2.523593 10 C 6.272857 6.670735 5.908464 4.520377 3.889075 11 C 6.749680 7.379957 6.816456 5.464149 4.555154 12 C 8.189819 8.842546 8.263219 6.899961 6.017889 13 C 9.199844 9.707808 8.970801 7.582062 6.896841 14 C 10.530880 11.079133 10.359390 8.970911 8.260835 15 C 10.973282 11.665434 11.080747 9.709903 8.842563 16 C 10.160049 10.974952 10.534490 9.204366 8.192311 17 C 8.769071 9.584972 9.168598 7.852792 6.810232 18 H 8.236625 9.167764 8.900679 7.652257 6.486046 19 H 10.702087 11.607098 11.266879 9.971709 8.878960 20 H 12.049049 12.751142 12.164754 10.792123 9.928761 21 H 11.327447 11.786646 10.978020 9.589213 8.995631 22 H 9.051952 9.412191 8.550871 7.166219 6.664182 23 H 6.183560 6.984122 6.618603 5.345619 4.225446 24 H 7.104606 7.347933 6.432085 5.050955 4.670583 25 H 5.154839 5.149488 4.118502 2.765214 2.764322 26 H 3.990948 4.812986 4.590678 3.455855 2.153589 27 H 3.875452 3.399040 2.140923 1.086003 2.166851 28 H 3.398718 2.157814 1.086987 2.146042 3.417078 29 H 2.158890 1.086528 2.160759 3.406055 3.913228 30 H 1.086882 2.157157 3.400685 3.876447 3.422624 6 7 8 9 10 6 C 0.000000 7 H 1.087742 0.000000 8 C 2.470255 2.657934 0.000000 9 C 3.754843 4.010494 1.353460 0.000000 10 C 4.981976 5.010771 2.516165 1.455248 0.000000 11 C 5.375490 5.124261 3.092620 2.516504 1.353485 12 C 6.807338 6.480598 4.555274 3.888659 2.522558 13 C 7.847456 7.644676 5.460729 4.518542 3.064953 14 C 9.164408 8.894660 6.813976 5.906266 4.451603 15 C 9.583173 9.164359 7.380123 6.668785 5.243615 16 C 8.769342 8.235182 6.752561 6.271868 4.954789 17 C 7.378080 6.861950 5.378959 4.981866 3.752738 18 H 6.864185 6.228326 5.130648 5.011642 4.008519 19 H 9.325008 8.692440 7.474712 7.131281 5.884185 20 H 10.657781 10.217286 8.466393 7.746051 6.313815 21 H 9.983488 9.786530 7.577423 6.555052 5.120723 22 H 7.753020 7.698767 5.299350 4.173419 2.794735 23 H 4.791054 4.361904 2.825530 2.760978 2.103794 24 H 5.878788 6.011323 3.420456 2.147895 1.088574 25 H 4.148735 4.641059 2.101846 1.088552 2.147609 26 H 2.598940 2.317662 1.089558 2.103288 2.759584 27 H 3.402969 4.305505 2.776308 2.794334 4.176014 28 H 3.866782 4.954524 4.675703 5.122043 6.557624 29 H 3.402587 4.298285 5.374860 6.316736 7.748229 30 H 2.150317 2.470277 4.620290 5.887182 7.131915 11 12 13 14 15 11 C 0.000000 12 C 1.462821 0.000000 13 C 2.531931 1.410048 0.000000 14 C 3.798331 2.437267 1.390796 0.000000 15 C 4.288303 2.826444 2.422048 1.398699 0.000000 16 C 3.763218 2.443166 2.789534 2.412186 1.395484 17 C 2.471002 1.408640 2.411807 2.780084 2.416061 18 H 2.659190 2.156542 3.398522 3.867821 3.399419 19 H 4.621001 3.422435 3.876394 3.400705 2.157173 20 H 5.374769 3.912971 3.405984 2.160675 1.086531 21 H 4.675115 3.417103 2.146201 1.086989 2.157778 22 H 2.774353 2.166412 1.086019 2.141416 3.399208 23 H 1.089566 2.154402 3.454234 4.590455 4.814844 24 H 2.101312 2.761486 2.765098 4.115496 5.143121 25 H 3.420394 4.669161 5.049427 6.429095 7.343651 26 H 2.824220 4.225041 5.340219 6.615195 6.985223 27 H 5.306565 6.670721 7.168996 8.553323 9.416795 28 H 7.581492 8.999535 9.590668 10.979296 11.789338 29 H 8.466170 9.928686 10.790210 12.163266 12.751075 30 H 7.470018 8.874710 9.965775 11.262021 11.604107 16 17 18 19 20 16 C 0.000000 17 C 1.393056 0.000000 18 H 2.150243 1.087739 0.000000 19 H 1.086884 2.150311 2.470429 0.000000 20 H 2.158902 3.402645 4.298399 2.491030 0.000000 21 H 3.398797 3.867051 4.954789 4.301861 2.488898 22 H 3.875368 3.402762 4.305150 4.962236 4.292968 23 H 3.994793 2.603358 2.324844 4.656685 5.879525 24 H 5.147256 4.142425 4.634233 6.166123 6.158519 25 H 7.100456 5.875912 6.008649 8.017158 8.397568 26 H 6.188889 4.796804 4.372773 6.799997 8.058974 27 H 9.059441 7.761791 7.709992 9.906858 10.483235 28 H 11.332136 9.988951 9.793726 12.111830 12.865633 29 H 12.050455 10.659268 10.220157 12.667932 13.836624 30 H 10.700481 9.322819 8.691682 11.156446 12.665324 21 22 23 24 25 21 H 0.000000 22 H 2.455751 0.000000 23 H 5.553160 3.833640 0.000000 24 H 4.584051 2.144032 3.062841 0.000000 25 H 6.938003 4.490412 3.814728 2.355698 0.000000 26 H 7.485208 5.395483 2.198026 3.813730 3.062935 27 H 9.073636 6.625238 5.406519 4.490215 2.136379 28 H 11.522311 9.073144 7.490966 6.940632 4.585179 29 H 12.863185 10.479031 8.057546 8.402364 6.165311 30 H 12.106036 9.897975 6.791527 8.021747 6.174772 26 27 28 29 30 26 H 0.000000 27 H 3.838280 0.000000 28 H 5.554318 2.454903 0.000000 29 H 5.877525 4.292645 2.488966 0.000000 30 H 4.651571 4.962329 4.301871 2.491112 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.077344 1.382692 0.124905 2 6 0 -5.832798 0.215788 0.003201 3 6 0 -5.179299 -1.014977 -0.118045 4 6 0 -3.790126 -1.080330 -0.116754 5 6 0 -3.009034 0.087016 0.008292 6 6 0 -3.685844 1.316789 0.126470 7 1 0 -3.103922 2.230765 0.222370 8 6 0 -1.546384 0.086502 0.020320 9 6 0 -0.726881 -0.989464 -0.030342 10 6 0 0.728350 -0.988084 -0.023657 11 6 0 1.546080 0.090372 -0.010538 12 6 0 3.008851 0.089867 0.001636 13 6 0 3.787506 -1.077237 0.142340 14 6 0 5.176910 -1.015124 0.138691 15 6 0 5.832634 0.212442 -0.000831 16 6 0 5.079409 1.379632 -0.133852 17 6 0 3.687764 1.317023 -0.130384 18 1 0 3.107536 2.231036 -0.235711 19 1 0 5.575520 2.340852 -0.239902 20 1 0 6.918279 0.256322 -0.001228 21 1 0 5.754384 -1.929260 0.250158 22 1 0 3.301200 -2.040488 0.265190 23 1 0 1.097214 1.083120 -0.021717 24 1 0 1.179704 -1.978564 -0.038606 25 1 0 -1.175662 -1.980049 -0.078111 26 1 0 -1.098287 1.077642 0.083473 27 1 0 -3.306408 -2.047395 -0.217761 28 1 0 -5.758481 -1.929546 -0.216298 29 1 0 -6.918344 0.261924 0.000789 30 1 0 -5.571498 2.346195 0.218643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3561031 0.1526036 0.1434904 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2647797295 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000025 -0.000001 0.000010 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111002140 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010657 -0.000001168 0.000006715 2 6 0.000014280 -0.000000905 0.000008881 3 6 0.000001225 0.000001030 0.000012622 4 6 -0.000026514 0.000014611 0.000069603 5 6 -0.000030308 -0.000031984 -0.000038224 6 6 0.000018381 -0.000022575 0.000001340 7 1 0.000008542 0.000001586 -0.000002776 8 6 0.000016664 0.000125682 0.000006700 9 6 0.000059574 -0.000118940 -0.000063103 10 6 -0.000075985 0.000200844 0.000022239 11 6 0.000004483 -0.000144984 0.000020057 12 6 -0.000023244 0.000064057 -0.000029525 13 6 0.000067416 -0.000072610 0.000001864 14 6 0.000006865 0.000007423 0.000008410 15 6 0.000002192 0.000000811 0.000013096 16 6 0.000000719 0.000006124 0.000008365 17 6 -0.000013087 0.000079009 0.000016058 18 1 -0.000004751 -0.000004404 0.000005338 19 1 0.000003485 -0.000000445 0.000002871 20 1 -0.000000020 0.000002456 -0.000000833 21 1 0.000005420 0.000000128 -0.000005652 22 1 0.000010079 -0.000033701 -0.000025141 23 1 -0.000010536 -0.000173660 -0.000009442 24 1 -0.000029492 0.000099438 0.000016563 25 1 0.000024769 -0.000089184 -0.000041055 26 1 0.000004715 0.000091520 -0.000012234 27 1 -0.000038998 0.000002766 -0.000003511 28 1 -0.000010179 -0.000000392 0.000005120 29 1 0.000001288 -0.000002053 0.000001594 30 1 0.000002361 -0.000000479 0.000004060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200844 RMS 0.000047485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173764 RMS 0.000040943 Search for a saddle point. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00150 0.00790 0.01271 0.01754 0.01761 Eigenvalues --- 0.01993 0.01995 0.01997 0.02047 0.02067 Eigenvalues --- 0.02083 0.02086 0.02119 0.02126 0.02128 Eigenvalues --- 0.02131 0.02133 0.02133 0.02146 0.02147 Eigenvalues --- 0.02162 0.02164 0.02167 0.02168 0.02521 Eigenvalues --- 0.02682 0.03146 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16031 Eigenvalues --- 0.16439 0.21972 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22011 0.23464 0.23468 Eigenvalues --- 0.24803 0.25007 0.26364 0.34735 0.34849 Eigenvalues --- 0.34860 0.35014 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35272 0.36714 0.36782 0.41095 Eigenvalues --- 0.41104 0.41628 0.41640 0.43043 0.44843 Eigenvalues --- 0.44846 0.45286 0.45287 0.46348 0.46354 Eigenvalues --- 0.47005 0.47006 0.54149 0.55275 Eigenvectors required to have negative eigenvalues: D33 D35 D34 D36 D42 1 -0.49160 -0.44776 -0.44694 -0.40311 -0.16558 D41 D44 D40 D27 D25 1 -0.16167 -0.12686 -0.12600 -0.12487 -0.12403 RFO step: Lambda0=3.421195704D-05 Lambda=-1.33476067D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07800652 RMS(Int)= 0.00164075 Iteration 2 RMS(Cart)= 0.00302628 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 0.00000 0.00000 -0.00006 -0.00006 2.63690 R2 2.63250 0.00001 0.00000 -0.00002 -0.00002 2.63248 R3 2.05391 -0.00000 0.00000 0.00002 0.00002 2.05393 R4 2.64328 -0.00003 0.00000 0.00017 0.00017 2.64345 R5 2.05324 -0.00000 0.00000 -0.00000 -0.00000 2.05324 R6 2.62806 -0.00000 0.00000 -0.00007 -0.00007 2.62799 R7 2.05411 0.00000 0.00000 -0.00003 -0.00003 2.05408 R8 2.66474 0.00009 0.00000 -0.00024 -0.00024 2.66450 R9 2.05225 -0.00004 0.00000 0.00017 0.00017 2.05241 R10 2.66202 -0.00003 0.00000 0.00016 0.00016 2.66218 R11 2.76410 0.00008 0.00000 -0.00036 -0.00036 2.76374 R12 2.05553 0.00000 0.00000 -0.00001 -0.00001 2.05553 R13 2.55767 0.00002 0.00000 -0.00009 -0.00009 2.55758 R14 2.05897 0.00002 0.00000 -0.00001 -0.00001 2.05896 R15 2.75002 -0.00007 0.00000 -0.00000 -0.00000 2.75002 R16 2.05707 -0.00003 0.00000 0.00021 0.00021 2.05728 R17 2.55772 -0.00001 0.00000 -0.00006 -0.00006 2.55766 R18 2.05711 -0.00002 0.00000 0.00014 0.00014 2.05725 R19 2.76433 0.00005 0.00000 -0.00041 -0.00041 2.76392 R20 2.05898 0.00002 0.00000 -0.00000 -0.00000 2.05898 R21 2.66460 0.00007 0.00000 -0.00010 -0.00010 2.66450 R22 2.66194 -0.00003 0.00000 0.00023 0.00023 2.66217 R23 2.62822 -0.00001 0.00000 -0.00015 -0.00015 2.62807 R24 2.05228 -0.00003 0.00000 0.00011 0.00011 2.05239 R25 2.64316 -0.00002 0.00000 0.00021 0.00021 2.64337 R26 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R27 2.63708 0.00000 0.00000 -0.00013 -0.00013 2.63695 R28 2.05325 0.00000 0.00000 -0.00001 -0.00001 2.05324 R29 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R30 2.05391 -0.00000 0.00000 0.00001 0.00001 2.05393 R31 2.05553 0.00000 0.00000 -0.00001 -0.00001 2.05552 A1 2.09591 0.00002 0.00000 -0.00015 -0.00015 2.09576 A2 2.09751 -0.00001 0.00000 0.00011 0.00011 2.09762 A3 2.08976 -0.00001 0.00000 0.00004 0.00004 2.08981 A4 2.08338 0.00000 0.00000 -0.00004 -0.00004 2.08334 A5 2.10085 0.00000 0.00000 -0.00002 -0.00002 2.10083 A6 2.09896 -0.00000 0.00000 0.00006 0.00006 2.09901 A7 2.10360 -0.00001 0.00000 0.00018 0.00018 2.10378 A8 2.09350 -0.00000 0.00000 0.00003 0.00003 2.09353 A9 2.08609 0.00002 0.00000 -0.00021 -0.00021 2.08588 A10 2.11121 0.00002 0.00000 -0.00017 -0.00017 2.11104 A11 2.07908 -0.00003 0.00000 0.00006 0.00006 2.07914 A12 2.09289 0.00000 0.00000 0.00011 0.00011 2.09300 A13 2.05330 -0.00004 0.00000 0.00007 0.00007 2.05338 A14 2.15837 0.00008 0.00000 0.00000 0.00000 2.15837 A15 2.07152 -0.00005 0.00000 -0.00007 -0.00007 2.07144 A16 2.11896 0.00000 0.00000 0.00010 0.00010 2.11907 A17 2.08832 0.00001 0.00000 -0.00017 -0.00017 2.08815 A18 2.07590 -0.00001 0.00000 0.00007 0.00007 2.07596 A19 2.22111 0.00004 0.00000 -0.00037 -0.00038 2.22074 A20 1.99480 -0.00002 0.00000 -0.00031 -0.00031 1.99448 A21 2.06726 -0.00003 0.00000 0.00071 0.00070 2.06796 A22 2.22000 0.00008 0.00000 0.00128 0.00128 2.22128 A23 2.06627 -0.00000 0.00000 -0.00056 -0.00057 2.06570 A24 1.99691 -0.00007 0.00000 -0.00070 -0.00071 1.99620 A25 2.22051 0.00008 0.00000 0.00086 0.00085 2.22136 A26 1.99731 -0.00007 0.00000 -0.00100 -0.00101 1.99630 A27 2.06534 -0.00001 0.00000 0.00019 0.00018 2.06552 A28 2.21925 0.00002 0.00000 0.00100 0.00099 2.22024 A29 2.06803 -0.00001 0.00000 0.00000 -0.00000 2.06803 A30 1.99583 -0.00001 0.00000 -0.00093 -0.00093 1.99490 A31 2.15714 0.00007 0.00000 0.00085 0.00085 2.15799 A32 2.07244 -0.00005 0.00000 -0.00062 -0.00062 2.07182 A33 2.05361 -0.00002 0.00000 -0.00024 -0.00024 2.05337 A34 2.11115 0.00001 0.00000 -0.00004 -0.00004 2.11111 A35 2.09226 0.00001 0.00000 0.00048 0.00048 2.09273 A36 2.07973 -0.00002 0.00000 -0.00041 -0.00041 2.07932 A37 2.10342 -0.00001 0.00000 0.00028 0.00028 2.10370 A38 2.08622 0.00001 0.00000 -0.00024 -0.00024 2.08598 A39 2.09353 -0.00000 0.00000 -0.00003 -0.00003 2.09350 A40 2.08350 0.00000 0.00000 -0.00015 -0.00015 2.08335 A41 2.09891 -0.00000 0.00000 0.00005 0.00005 2.09896 A42 2.10076 -0.00000 0.00000 0.00010 0.00010 2.10087 A43 2.09599 0.00002 0.00000 -0.00016 -0.00016 2.09584 A44 2.09743 -0.00001 0.00000 0.00015 0.00015 2.09759 A45 2.08976 -0.00000 0.00000 0.00001 0.00001 2.08976 A46 2.11866 0.00000 0.00000 0.00033 0.00033 2.11898 A47 2.07603 -0.00001 0.00000 -0.00006 -0.00006 2.07597 A48 2.08849 0.00001 0.00000 -0.00026 -0.00026 2.08823 D1 -0.00115 0.00000 0.00000 0.00059 0.00059 -0.00057 D2 -3.14089 0.00000 0.00000 -0.00018 -0.00018 -3.14107 D3 3.14025 0.00000 0.00000 0.00062 0.00062 3.14087 D4 0.00052 0.00000 0.00000 -0.00015 -0.00015 0.00036 D5 -0.00117 0.00000 0.00000 0.00020 0.00020 -0.00097 D6 -3.14093 0.00000 0.00000 -0.00049 -0.00049 -3.14142 D7 3.14060 0.00000 0.00000 0.00018 0.00018 3.14078 D8 0.00085 0.00000 0.00000 -0.00052 -0.00052 0.00033 D9 0.00090 -0.00000 0.00000 -0.00021 -0.00021 0.00069 D10 -3.13850 -0.00000 0.00000 -0.00124 -0.00124 -3.13973 D11 3.14064 -0.00000 0.00000 0.00056 0.00056 3.14120 D12 0.00124 -0.00000 0.00000 -0.00047 -0.00047 0.00077 D13 0.00169 0.00000 0.00000 -0.00097 -0.00097 0.00072 D14 -3.13575 0.00000 0.00000 -0.00273 -0.00273 -3.13848 D15 3.14109 -0.00000 0.00000 0.00005 0.00005 3.14115 D16 0.00365 -0.00000 0.00000 -0.00170 -0.00170 0.00195 D17 -0.00389 0.00000 0.00000 0.00171 0.00171 -0.00217 D18 3.13864 0.00000 0.00000 0.00153 0.00153 3.14017 D19 3.13352 0.00000 0.00000 0.00348 0.00348 3.13700 D20 -0.00714 0.00000 0.00000 0.00330 0.00330 -0.00384 D21 0.00364 -0.00000 0.00000 -0.00133 -0.00133 0.00231 D22 -3.13978 -0.00000 0.00000 -0.00064 -0.00064 -3.14042 D23 -3.13884 -0.00000 0.00000 -0.00116 -0.00116 -3.14000 D24 0.00093 -0.00000 0.00000 -0.00047 -0.00047 0.00046 D25 -0.04793 0.00002 0.00000 0.02425 0.02425 -0.02368 D26 3.10027 0.00003 0.00000 0.01868 0.01868 3.11894 D27 3.09460 0.00002 0.00000 0.02407 0.02407 3.11867 D28 -0.04039 0.00003 0.00000 0.01849 0.01850 -0.02189 D29 3.13696 -0.00003 0.00000 0.00550 0.00550 -3.14073 D30 -0.00917 -0.00005 0.00000 0.01177 0.01177 0.00260 D31 -0.01148 -0.00004 0.00000 0.01127 0.01127 -0.00021 D32 3.12558 -0.00006 0.00000 0.01754 0.01754 -3.14006 D33 -0.04182 -0.00017 0.00000 0.06627 0.06627 0.02445 D34 3.10826 -0.00015 0.00000 0.05925 0.05925 -3.11567 D35 3.10415 -0.00015 0.00000 0.06021 0.06021 -3.11882 D36 -0.02895 -0.00013 0.00000 0.05320 0.05320 0.02425 D37 3.13690 -0.00002 0.00000 0.00531 0.00530 -3.14098 D38 -0.01853 -0.00003 0.00000 0.01250 0.01250 -0.00603 D39 -0.01347 -0.00004 0.00000 0.01256 0.01256 -0.00091 D40 3.11428 -0.00005 0.00000 0.01976 0.01976 3.13404 D41 -0.12038 0.00011 0.00000 0.04297 0.04297 -0.07741 D42 3.02405 0.00011 0.00000 0.04264 0.04264 3.06669 D43 3.03457 0.00012 0.00000 0.03602 0.03602 3.07059 D44 -0.10420 0.00012 0.00000 0.03569 0.03569 -0.06851 D45 3.13492 0.00001 0.00000 0.00197 0.00197 3.13689 D46 -0.01696 0.00002 0.00000 0.00464 0.00464 -0.01232 D47 -0.00948 0.00001 0.00000 0.00230 0.00230 -0.00718 D48 3.12183 0.00002 0.00000 0.00496 0.00497 3.12680 D49 -3.13493 -0.00001 0.00000 -0.00159 -0.00159 -3.13652 D50 0.00209 -0.00000 0.00000 -0.00065 -0.00065 0.00144 D51 0.00932 -0.00001 0.00000 -0.00190 -0.00190 0.00742 D52 -3.13684 -0.00001 0.00000 -0.00096 -0.00096 -3.13780 D53 0.00372 -0.00000 0.00000 -0.00118 -0.00118 0.00254 D54 3.14018 -0.00000 0.00000 0.00018 0.00018 3.14036 D55 -3.12766 -0.00001 0.00000 -0.00384 -0.00383 -3.13150 D56 0.00879 -0.00001 0.00000 -0.00247 -0.00247 0.00633 D57 0.00253 -0.00000 0.00000 -0.00040 -0.00040 0.00213 D58 3.13956 -0.00000 0.00000 0.00060 0.00060 3.14017 D59 -3.13390 -0.00001 0.00000 -0.00177 -0.00177 -3.13568 D60 0.00313 -0.00000 0.00000 -0.00077 -0.00077 0.00236 D61 -0.00271 0.00000 0.00000 0.00080 0.00080 -0.00191 D62 3.13820 0.00000 0.00000 0.00094 0.00094 3.13915 D63 -3.13974 0.00000 0.00000 -0.00021 -0.00021 -3.13995 D64 0.00118 0.00000 0.00000 -0.00007 -0.00007 0.00112 D65 -0.00336 0.00000 0.00000 0.00038 0.00038 -0.00298 D66 -3.14035 -0.00000 0.00000 -0.00057 -0.00057 -3.14092 D67 3.13890 0.00000 0.00000 0.00024 0.00024 3.13914 D68 0.00192 -0.00000 0.00000 -0.00071 -0.00071 0.00121 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.308453 0.001800 NO RMS Displacement 0.079245 0.001200 NO Predicted change in Energy= 1.080323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082646 0.043895 0.175140 2 6 0 0.010996 0.009797 1.566963 3 6 0 1.273080 -0.032189 2.168773 4 6 0 2.426485 -0.039217 1.391867 5 6 0 2.352974 -0.003481 -0.015753 6 6 0 1.072958 0.036697 -0.602749 7 1 0 0.991711 0.063608 -1.687114 8 6 0 3.526015 -0.006877 -0.889193 9 6 0 4.826368 -0.017745 -0.514115 10 6 0 5.994063 -0.020134 -1.382577 11 6 0 6.009467 0.014373 -2.735503 12 6 0 7.184032 0.011205 -3.607053 13 6 0 8.510251 0.060844 -3.130863 14 6 0 9.587183 0.049385 -4.010736 15 6 0 9.375572 -0.008834 -5.392220 16 6 0 8.070172 -0.052950 -5.883303 17 6 0 6.991685 -0.041206 -5.001637 18 1 0 5.977078 -0.076465 -5.392142 19 1 0 7.890429 -0.096088 -6.954360 20 1 0 10.220165 -0.016225 -6.075701 21 1 0 10.599978 0.089644 -3.618115 22 1 0 8.700437 0.115996 -2.062990 23 1 0 5.057930 0.042414 -3.265545 24 1 0 6.945991 -0.055340 -0.855556 25 1 0 5.057603 -0.027442 0.549664 26 1 0 3.292173 0.001374 -1.953326 27 1 0 3.394499 -0.075074 1.883047 28 1 0 1.357025 -0.060727 3.252125 29 1 0 -0.887262 0.014752 2.178232 30 1 0 -1.056504 0.076009 -0.306426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395387 0.000000 3 C 2.412127 1.398854 0.000000 4 C 2.789816 2.422323 1.390674 0.000000 5 C 2.443549 2.826664 2.437037 1.409991 0.000000 6 C 1.393048 2.415810 2.779591 2.411698 1.408765 7 H 2.150028 3.399076 3.867325 3.398422 2.156614 8 C 3.762687 4.288162 3.798356 2.532438 1.462509 9 C 4.957549 5.245898 4.452409 3.064745 2.523142 10 C 6.273514 6.670665 5.907614 4.519459 3.889218 11 C 6.751782 7.381930 6.818171 5.465878 4.557116 12 C 8.192110 8.844370 8.264466 6.901159 6.019698 13 C 9.206944 9.711308 8.970587 7.581378 6.900732 14 C 10.536943 11.082222 10.359405 8.970594 8.264167 15 C 10.975253 11.667299 11.082397 9.711569 8.844394 16 C 10.157881 10.975460 10.537401 9.207578 8.192493 17 C 8.766551 9.585360 9.171548 7.856077 6.810147 18 H 8.229785 9.166827 8.904885 7.657080 6.484212 19 H 10.696695 11.606447 11.270533 9.975841 8.877851 20 H 12.050915 12.752965 12.166426 10.793820 9.930550 21 H 11.336195 11.790587 10.976973 9.587622 8.999931 22 H 9.064048 9.417761 8.549585 7.163979 6.670513 23 H 6.185777 6.987542 6.622874 5.350014 4.228479 24 H 7.104500 7.346223 6.428765 5.047485 4.669450 25 H 5.154369 5.148255 4.116327 2.762648 2.763203 26 H 3.990185 4.812341 4.590159 3.455630 2.153208 27 H 3.875776 3.399294 2.141003 1.086091 2.166874 28 H 3.398740 2.157901 1.086974 2.145872 3.416756 29 H 2.158851 1.086527 2.160873 3.406201 3.913187 30 H 1.086893 2.157204 3.400776 3.876685 3.422769 6 7 8 9 10 6 C 0.000000 7 H 1.087738 0.000000 8 C 2.470108 2.657883 0.000000 9 C 3.754851 4.010877 1.353410 0.000000 10 C 4.982834 5.012313 2.516916 1.455247 0.000000 11 C 5.377571 5.126346 3.094649 2.517007 1.353454 12 C 6.809678 6.483344 4.557212 3.889175 2.522955 13 C 7.855270 7.655903 5.465554 4.519352 3.065006 14 C 9.170963 8.904019 6.817987 5.907302 4.452253 15 C 9.585119 9.166362 7.382044 6.670176 5.245185 16 C 8.766601 8.229593 6.752231 6.273092 4.956596 17 C 7.374796 6.855416 5.378126 4.982670 3.754103 18 H 6.855763 6.212949 5.127290 5.012258 4.009997 19 H 9.318718 8.681111 7.472771 7.132416 5.886148 20 H 10.659615 10.219121 8.468270 7.747534 6.315486 21 H 9.992964 9.800420 7.582696 6.555983 5.120950 22 H 7.766404 7.718062 5.307310 4.174364 2.793914 23 H 4.792757 4.361884 2.827763 2.761812 2.103764 24 H 5.879192 6.013242 3.420485 2.147276 1.088649 25 H 4.148441 4.641437 2.101546 1.088664 2.147222 26 H 2.598119 2.316650 1.089554 2.103675 2.761599 27 H 3.403120 4.305655 2.776195 2.792834 4.174332 28 H 3.866553 4.954290 4.675247 5.120816 6.556236 29 H 3.402470 4.298119 5.374623 6.316277 7.748110 30 H 2.150340 2.470149 4.620169 5.887283 7.132870 11 12 13 14 15 11 C 0.000000 12 C 1.462604 0.000000 13 C 2.532269 1.409993 0.000000 14 C 3.798354 2.437120 1.390716 0.000000 15 C 4.288280 2.826672 2.422266 1.398809 0.000000 16 C 3.762935 2.443496 2.789721 2.412115 1.395413 17 C 2.470466 1.408761 2.411691 2.779694 2.415889 18 H 2.658388 2.156610 3.398412 3.867425 3.399167 19 H 4.620494 3.422714 3.876588 3.400744 2.157207 20 H 5.374740 3.913193 3.406144 2.160799 1.086526 21 H 4.675195 3.416864 2.145973 1.086980 2.157850 22 H 2.775594 2.166702 1.086078 2.141138 3.399289 23 H 1.089566 2.153581 3.454996 4.590151 4.813253 24 H 2.101461 2.762576 2.763590 4.116069 5.146489 25 H 3.420543 4.669206 5.047261 6.428082 7.345147 26 H 2.827660 4.228649 5.349623 6.622869 6.988122 27 H 5.308208 6.671522 7.164404 8.549941 9.418447 28 H 7.583044 9.000417 9.587802 10.977102 11.790865 29 H 8.468156 9.930525 10.793603 12.166286 12.752963 30 H 7.472092 8.877205 9.974992 11.269902 11.606063 16 17 18 19 20 16 C 0.000000 17 C 1.393057 0.000000 18 H 2.150078 1.087734 0.000000 19 H 1.086891 2.150321 2.470186 0.000000 20 H 2.158896 3.402546 4.298217 2.491202 0.000000 21 H 3.398724 3.866656 4.954388 4.301939 2.489015 22 H 3.875638 3.402968 4.305460 4.962519 4.292891 23 H 3.991911 2.600080 2.319780 4.652911 5.877847 24 H 5.151895 4.146356 4.638949 6.171631 6.162115 25 H 7.103470 5.878588 6.012727 8.021220 8.399264 26 H 6.186837 4.793788 4.363511 6.794394 8.061722 27 H 9.065241 7.767867 7.719980 9.915320 10.484982 28 H 11.336774 9.993716 9.801453 12.118537 12.867229 29 H 12.051081 10.659806 10.219494 12.667453 13.838472 30 H 10.696467 9.318374 8.680958 11.147746 12.667135 21 22 23 24 25 21 H 0.000000 22 H 2.455069 0.000000 23 H 5.553452 3.836588 0.000000 24 H 4.583053 2.136664 3.063066 0.000000 25 H 6.935561 4.485172 3.815848 2.354024 0.000000 26 H 7.495554 5.410590 2.200341 3.815586 3.063092 27 H 9.066909 6.615186 5.411913 4.484800 2.132157 28 H 11.517594 9.066828 7.495822 6.936109 4.582432 29 H 12.867009 10.484378 8.061066 8.400514 6.164044 30 H 12.117798 9.913880 6.792924 8.022388 6.174617 26 27 28 29 30 26 H 0.000000 27 H 3.838498 0.000000 28 H 5.553861 2.454767 0.000000 29 H 5.876872 4.292864 2.489129 0.000000 30 H 4.650682 4.962665 4.301988 2.491169 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.078579 1.387350 0.044634 2 6 0 -5.833662 0.214445 0.009316 3 6 0 -5.179695 -1.021379 -0.033826 4 6 0 -3.790533 -1.085849 -0.040790 5 6 0 -3.009871 0.087725 -0.003831 6 6 0 -3.687066 1.322356 0.037499 7 1 0 -3.105437 2.241108 0.065366 8 6 0 -1.547366 0.089016 -0.007093 9 6 0 -0.727438 -0.987692 -0.018944 10 6 0 0.727807 -0.987208 -0.021200 11 6 0 1.547208 0.089430 0.014440 12 6 0 3.009809 0.088296 0.011404 13 6 0 3.790176 -1.085053 0.059960 14 6 0 5.179382 -1.021260 0.048691 15 6 0 5.833624 0.213808 -0.008256 16 6 0 5.078849 1.386685 -0.051288 17 6 0 3.687325 1.322380 -0.039733 18 1 0 3.105945 2.241063 -0.074143 19 1 0 5.573492 2.353579 -0.093430 20 1 0 6.919203 0.258566 -0.015504 21 1 0 5.758045 -1.940565 0.088099 22 1 0 3.305812 -2.055633 0.114115 23 1 0 1.099678 1.082421 0.043415 24 1 0 1.177454 -1.977999 -0.057338 25 1 0 -1.176407 -1.979408 -0.029655 26 1 0 -1.100277 1.082572 0.002175 27 1 0 -3.306597 -2.057470 -0.077558 28 1 0 -5.758554 -1.940925 -0.063320 29 1 0 -6.919237 0.259658 0.014216 30 1 0 -5.572941 2.354744 0.077654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3571237 0.1526245 0.1433654 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2251634806 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000003 -0.000038 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110994490 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036535 -0.000000522 0.000007417 2 6 0.000062614 -0.000006700 0.000050079 3 6 -0.000049860 -0.000019626 0.000041585 4 6 -0.000042375 0.000014344 0.000163116 5 6 -0.000147023 -0.000045433 -0.000115227 6 6 0.000052492 -0.000002539 0.000007818 7 1 0.000027600 0.000002318 -0.000008107 8 6 0.000045779 0.000054275 -0.000109965 9 6 0.000169608 -0.000099200 0.000014147 10 6 -0.000024906 0.000139412 0.000120667 11 6 -0.000121736 -0.000069964 0.000032930 12 6 -0.000039254 0.000104740 -0.000168450 13 6 0.000141702 -0.000037168 0.000026206 14 6 0.000046613 0.000053656 -0.000033112 15 6 0.000022797 0.000018587 0.000072844 16 6 -0.000013006 0.000010937 0.000033602 17 6 -0.000017425 -0.000022982 0.000063239 18 1 -0.000015761 -0.000006503 0.000017286 19 1 0.000007348 0.000011582 0.000009111 20 1 0.000004604 -0.000015149 0.000004750 21 1 0.000019485 -0.000012458 -0.000015277 22 1 0.000016337 -0.000092235 -0.000088162 23 1 -0.000047296 -0.000092829 0.000029992 24 1 -0.000090868 0.000034770 -0.000018832 25 1 0.000025186 -0.000017287 -0.000126075 26 1 0.000060758 0.000057715 -0.000041655 27 1 -0.000119411 0.000034227 -0.000011339 28 1 -0.000029225 0.000004803 0.000019109 29 1 0.000009343 0.000003987 0.000011628 30 1 0.000009343 -0.000004757 0.000010675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169608 RMS 0.000063027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257880 RMS 0.000068276 Search for a saddle point. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00259 -0.00055 0.01270 0.01753 0.01754 Eigenvalues --- 0.01992 0.01994 0.01997 0.02047 0.02067 Eigenvalues --- 0.02082 0.02086 0.02114 0.02126 0.02128 Eigenvalues --- 0.02131 0.02132 0.02133 0.02146 0.02147 Eigenvalues --- 0.02159 0.02164 0.02167 0.02168 0.02518 Eigenvalues --- 0.02684 0.03470 0.15964 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16487 0.21988 0.21995 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22009 0.23325 0.23468 Eigenvalues --- 0.23530 0.25008 0.25392 0.34735 0.34847 Eigenvalues --- 0.34860 0.34969 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35274 0.36715 0.36772 0.41098 Eigenvalues --- 0.41105 0.41622 0.41640 0.42188 0.44847 Eigenvalues --- 0.44851 0.45285 0.45287 0.46348 0.46354 Eigenvalues --- 0.47005 0.47006 0.54149 0.55001 Eigenvectors required to have negative eigenvalues: D33 D34 D35 D36 D43 1 -0.48695 -0.46734 -0.44887 -0.42926 0.18215 D41 D44 D42 D32 D30 1 0.18090 0.16874 0.16749 -0.10103 -0.07463 RFO step: Lambda0=8.458584517D-06 Lambda=-5.99000014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.24248007 RMS(Int)= 0.03108159 Iteration 2 RMS(Cart)= 0.13406341 RMS(Int)= 0.00473781 Iteration 3 RMS(Cart)= 0.00808014 RMS(Int)= 0.00004441 Iteration 4 RMS(Cart)= 0.00002693 RMS(Int)= 0.00004261 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63690 0.00003 0.00000 -0.00025 -0.00025 2.63665 R2 2.63248 0.00002 0.00000 0.00008 0.00008 2.63256 R3 2.05393 -0.00001 0.00000 0.00005 0.00005 2.05397 R4 2.64345 -0.00012 0.00000 0.00049 0.00050 2.64395 R5 2.05324 -0.00000 0.00000 0.00000 0.00000 2.05324 R6 2.62799 0.00002 0.00000 -0.00038 -0.00038 2.62761 R7 2.05408 0.00002 0.00000 -0.00005 -0.00005 2.05403 R8 2.66450 0.00024 0.00000 -0.00008 -0.00008 2.66442 R9 2.05241 -0.00011 0.00000 0.00027 0.00027 2.05269 R10 2.66218 -0.00010 0.00000 0.00037 0.00037 2.66255 R11 2.76374 0.00026 0.00000 -0.00107 -0.00107 2.76267 R12 2.05553 0.00001 0.00000 -0.00002 -0.00002 2.05551 R13 2.55758 0.00007 0.00000 0.00088 0.00088 2.55845 R14 2.05896 0.00003 0.00000 -0.00018 -0.00018 2.05878 R15 2.75002 -0.00014 0.00000 -0.00177 -0.00177 2.74825 R16 2.05728 -0.00012 0.00000 0.00058 0.00058 2.05786 R17 2.55766 0.00001 0.00000 0.00082 0.00082 2.55847 R18 2.05725 -0.00009 0.00000 0.00032 0.00032 2.05757 R19 2.76392 0.00019 0.00000 -0.00177 -0.00177 2.76215 R20 2.05898 0.00002 0.00000 -0.00025 -0.00025 2.05873 R21 2.66450 0.00019 0.00000 0.00057 0.00056 2.66506 R22 2.66217 -0.00011 0.00000 0.00069 0.00067 2.66284 R23 2.62807 0.00001 0.00000 -0.00102 -0.00101 2.62706 R24 2.05239 -0.00009 0.00000 0.00006 0.00006 2.05245 R25 2.64337 -0.00009 0.00000 0.00094 0.00096 2.64432 R26 2.05409 0.00001 0.00000 -0.00005 -0.00005 2.05404 R27 2.63695 0.00003 0.00000 -0.00077 -0.00077 2.63618 R28 2.05324 0.00000 0.00000 -0.00002 -0.00002 2.05321 R29 2.63250 0.00001 0.00000 0.00013 0.00012 2.63262 R30 2.05393 -0.00001 0.00000 0.00002 0.00002 2.05395 R31 2.05552 0.00001 0.00000 0.00000 0.00000 2.05552 A1 2.09576 0.00006 0.00000 -0.00029 -0.00030 2.09547 A2 2.09762 -0.00004 0.00000 0.00009 0.00009 2.09771 A3 2.08981 -0.00003 0.00000 0.00020 0.00020 2.09001 A4 2.08334 0.00000 0.00000 -0.00016 -0.00016 2.08318 A5 2.10083 0.00001 0.00000 -0.00005 -0.00006 2.10077 A6 2.09901 -0.00002 0.00000 0.00022 0.00021 2.09923 A7 2.10378 -0.00005 0.00000 0.00046 0.00046 2.10424 A8 2.09353 -0.00001 0.00000 -0.00006 -0.00007 2.09346 A9 2.08588 0.00005 0.00000 -0.00039 -0.00040 2.08548 A10 2.11104 0.00007 0.00000 -0.00022 -0.00024 2.11080 A11 2.07914 -0.00008 0.00000 -0.00004 -0.00006 2.07909 A12 2.09300 0.00001 0.00000 0.00028 0.00027 2.09326 A13 2.05338 -0.00010 0.00000 -0.00017 -0.00018 2.05320 A14 2.15837 0.00021 0.00000 0.00059 0.00059 2.15895 A15 2.07144 -0.00011 0.00000 -0.00041 -0.00041 2.07103 A16 2.11907 0.00001 0.00000 0.00040 0.00038 2.11945 A17 2.08815 0.00003 0.00000 -0.00035 -0.00035 2.08780 A18 2.07596 -0.00003 0.00000 -0.00004 -0.00004 2.07593 A19 2.22074 0.00021 0.00000 0.00118 0.00111 2.22185 A20 1.99448 -0.00004 0.00000 0.00025 0.00018 1.99467 A21 2.06796 -0.00018 0.00000 -0.00141 -0.00147 2.06649 A22 2.22128 -0.00014 0.00000 -0.00159 -0.00163 2.21965 A23 2.06570 0.00012 0.00000 0.00055 0.00051 2.06621 A24 1.99620 0.00002 0.00000 0.00102 0.00098 1.99718 A25 2.22136 -0.00013 0.00000 -0.00373 -0.00386 2.21750 A26 1.99630 0.00004 0.00000 -0.00071 -0.00083 1.99547 A27 2.06552 0.00009 0.00000 0.00448 0.00435 2.06987 A28 2.22024 0.00013 0.00000 0.00894 0.00872 2.22895 A29 2.06803 -0.00012 0.00000 -0.00479 -0.00501 2.06302 A30 1.99490 -0.00001 0.00000 -0.00394 -0.00416 1.99074 A31 2.15799 0.00015 0.00000 0.00568 0.00568 2.16367 A32 2.07182 -0.00010 0.00000 -0.00412 -0.00412 2.06770 A33 2.05337 -0.00005 0.00000 -0.00153 -0.00159 2.05178 A34 2.11111 0.00005 0.00000 0.00013 0.00003 2.11114 A35 2.09273 0.00001 0.00000 0.00280 0.00272 2.09545 A36 2.07932 -0.00005 0.00000 -0.00277 -0.00285 2.07647 A37 2.10370 -0.00005 0.00000 0.00113 0.00112 2.10482 A38 2.08598 0.00004 0.00000 -0.00084 -0.00087 2.08510 A39 2.09350 0.00000 0.00000 -0.00025 -0.00029 2.09321 A40 2.08335 0.00001 0.00000 -0.00067 -0.00069 2.08266 A41 2.09896 -0.00001 0.00000 0.00036 0.00033 2.09929 A42 2.10087 0.00000 0.00000 0.00035 0.00033 2.10120 A43 2.09584 0.00005 0.00000 -0.00056 -0.00058 2.09525 A44 2.09759 -0.00003 0.00000 0.00038 0.00039 2.09798 A45 2.08976 -0.00002 0.00000 0.00017 0.00018 2.08995 A46 2.11898 -0.00001 0.00000 0.00167 0.00160 2.12058 A47 2.07597 -0.00002 0.00000 -0.00060 -0.00060 2.07537 A48 2.08823 0.00003 0.00000 -0.00103 -0.00102 2.08721 D1 -0.00057 0.00000 0.00000 0.00283 0.00283 0.00227 D2 -3.14107 -0.00000 0.00000 -0.00272 -0.00272 3.13939 D3 3.14087 0.00000 0.00000 0.00375 0.00375 -3.13857 D4 0.00036 -0.00000 0.00000 -0.00180 -0.00180 -0.00144 D5 -0.00097 0.00000 0.00000 0.00362 0.00362 0.00265 D6 -3.14142 -0.00000 0.00000 -0.00173 -0.00173 3.14003 D7 3.14078 0.00001 0.00000 0.00271 0.00271 -3.13970 D8 0.00033 -0.00000 0.00000 -0.00264 -0.00264 -0.00231 D9 0.00069 -0.00000 0.00000 -0.00218 -0.00218 -0.00149 D10 -3.13973 -0.00001 0.00000 -0.00876 -0.00876 3.13469 D11 3.14120 0.00000 0.00000 0.00336 0.00336 -3.13862 D12 0.00077 -0.00000 0.00000 -0.00321 -0.00321 -0.00244 D13 0.00072 -0.00000 0.00000 -0.00492 -0.00492 -0.00421 D14 -3.13848 -0.00001 0.00000 -0.01601 -0.01601 3.12870 D15 3.14115 0.00000 0.00000 0.00162 0.00162 -3.14041 D16 0.00195 -0.00001 0.00000 -0.00946 -0.00946 -0.00751 D17 -0.00217 0.00001 0.00000 0.01100 0.01100 0.00883 D18 3.14017 0.00001 0.00000 0.00683 0.00682 -3.13619 D19 3.13700 0.00002 0.00000 0.02218 0.02218 -3.12401 D20 -0.00384 0.00002 0.00000 0.01800 0.01800 0.01416 D21 0.00231 -0.00001 0.00000 -0.01039 -0.01039 -0.00808 D22 -3.14042 -0.00001 0.00000 -0.00507 -0.00507 3.13769 D23 -3.14000 -0.00001 0.00000 -0.00642 -0.00643 3.13676 D24 0.00046 -0.00000 0.00000 -0.00111 -0.00111 -0.00065 D25 -0.02368 0.00004 0.00000 0.14045 0.14045 0.11677 D26 3.11894 0.00004 0.00000 0.11895 0.11894 -3.04530 D27 3.11867 0.00004 0.00000 0.13623 0.13623 -3.02828 D28 -0.02189 0.00004 0.00000 0.11473 0.11472 0.09283 D29 -3.14073 -0.00001 0.00000 0.01748 0.01748 -3.12325 D30 0.00260 -0.00002 0.00000 0.03528 0.03529 0.03789 D31 -0.00021 -0.00001 0.00000 0.03978 0.03978 0.03956 D32 -3.14006 -0.00002 0.00000 0.05758 0.05758 -3.08249 D33 0.02445 -0.00006 0.00000 0.16121 0.16118 0.18564 D34 -3.11567 -0.00004 0.00000 0.13078 0.13080 -2.98486 D35 -3.11882 -0.00004 0.00000 0.14400 0.14398 -2.97484 D36 0.02425 -0.00003 0.00000 0.11358 0.11360 0.13784 D37 -3.14098 -0.00000 0.00000 0.01364 0.01363 -3.12735 D38 -0.00603 0.00001 0.00000 0.05562 0.05559 0.04957 D39 -0.00091 -0.00001 0.00000 0.04513 0.04516 0.04425 D40 3.13404 -0.00000 0.00000 0.08711 0.08712 -3.06202 D41 -0.07741 0.00010 0.00000 0.33943 0.33944 0.26203 D42 3.06669 0.00009 0.00000 0.32737 0.32738 -2.88912 D43 3.07059 0.00010 0.00000 0.29895 0.29895 -2.91365 D44 -0.06851 0.00008 0.00000 0.28690 0.28688 0.21838 D45 3.13689 0.00002 0.00000 0.01263 0.01258 -3.13371 D46 -0.01232 0.00004 0.00000 0.03728 0.03728 0.02496 D47 -0.00718 0.00003 0.00000 0.02456 0.02454 0.01737 D48 3.12680 0.00006 0.00000 0.04921 0.04924 -3.10715 D49 -3.13652 -0.00002 0.00000 -0.01342 -0.01346 3.13321 D50 0.00144 -0.00000 0.00000 -0.00108 -0.00110 0.00033 D51 0.00742 -0.00004 0.00000 -0.02476 -0.02475 -0.01733 D52 -3.13780 -0.00002 0.00000 -0.01242 -0.01240 3.13298 D53 0.00254 -0.00001 0.00000 -0.00970 -0.00972 -0.00719 D54 3.14036 0.00001 0.00000 0.00440 0.00438 -3.13844 D55 -3.13150 -0.00004 0.00000 -0.03420 -0.03418 3.11751 D56 0.00633 -0.00002 0.00000 -0.02009 -0.02008 -0.01375 D57 0.00213 -0.00001 0.00000 -0.00586 -0.00585 -0.00372 D58 3.14017 0.00001 0.00000 0.00666 0.00667 -3.13635 D59 -3.13568 -0.00003 0.00000 -0.02002 -0.02002 3.12749 D60 0.00236 -0.00001 0.00000 -0.00750 -0.00750 -0.00514 D61 -0.00191 0.00001 0.00000 0.00574 0.00574 0.00383 D62 3.13915 0.00001 0.00000 0.00859 0.00859 -3.13545 D63 -3.13995 -0.00001 0.00000 -0.00680 -0.00679 3.13645 D64 0.00112 -0.00001 0.00000 -0.00395 -0.00394 -0.00283 D65 -0.00298 0.00002 0.00000 0.00997 0.00996 0.00699 D66 -3.14092 -0.00000 0.00000 -0.00246 -0.00247 3.13980 D67 3.13914 0.00002 0.00000 0.00713 0.00713 -3.13691 D68 0.00121 -0.00000 0.00000 -0.00530 -0.00530 -0.00410 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 1.460711 0.001800 NO RMS Displacement 0.363616 0.001200 NO Predicted change in Energy=-2.807063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057465 -0.337558 0.198324 2 6 0 0.004498 0.001212 1.550407 3 6 0 1.240880 0.322509 2.121072 4 6 0 2.400072 0.304279 1.353378 5 6 0 2.359412 -0.041998 -0.012782 6 6 0 1.104261 -0.356615 -0.570260 7 1 0 1.047915 -0.623167 -1.623317 8 6 0 3.540170 -0.087048 -0.873631 9 6 0 4.833333 0.060852 -0.501033 10 6 0 6.004499 0.036514 -1.362893 11 6 0 6.021958 0.060943 -2.716447 12 6 0 7.188377 0.020618 -3.596391 13 6 0 8.481064 -0.353554 -3.174636 14 6 0 9.549370 -0.360909 -4.064172 15 6 0 9.362802 -0.004090 -5.404305 16 6 0 8.089143 0.356690 -5.844387 17 6 0 7.018985 0.364027 -4.952480 18 1 0 6.029374 0.648207 -5.303308 19 1 0 7.926943 0.630854 -6.883562 20 1 0 10.200422 -0.016329 -6.096226 21 1 0 10.534947 -0.656360 -3.713729 22 1 0 8.651089 -0.656979 -2.145724 23 1 0 5.071954 0.150939 -3.242051 24 1 0 6.953702 0.022711 -0.829650 25 1 0 5.054968 0.198371 0.556240 26 1 0 3.322243 -0.280574 -1.923383 27 1 0 3.345701 0.569510 1.817433 28 1 0 1.299283 0.594074 3.171928 29 1 0 -0.898779 0.019628 2.153976 30 1 0 -1.011212 -0.586759 -0.259555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395253 0.000000 3 C 2.412125 1.399118 0.000000 4 C 2.790268 2.422694 1.390472 0.000000 5 C 2.444017 2.826845 2.436660 1.409948 0.000000 6 C 1.393088 2.415523 2.779054 2.411698 1.408960 7 H 2.149841 3.398690 3.866780 3.398411 2.156758 8 C 3.762290 4.287741 3.797725 2.532297 1.461943 9 C 4.956586 5.246867 4.455291 3.069015 2.523738 10 C 6.270944 6.669976 5.908627 4.521252 3.887881 11 C 6.753819 7.376953 6.806519 5.453507 4.553530 12 C 8.187209 8.837309 8.255498 6.892644 6.013741 13 C 9.180610 9.711028 8.995657 7.610132 6.897029 14 C 10.510028 11.079675 10.380525 8.994708 8.258992 15 C 10.965496 11.659585 11.077165 9.707779 8.838407 16 C 10.166787 10.962245 10.504685 9.174752 8.185131 17 C 8.780613 9.571949 9.133639 7.816762 6.802727 18 H 8.263734 9.148286 8.840654 7.589570 6.475698 19 H 10.716422 11.588504 11.219712 9.924723 8.868920 20 H 12.039469 12.744731 12.161916 10.790961 9.924232 21 H 11.296238 11.791263 11.017384 9.631956 8.995210 22 H 9.024163 9.426460 8.606750 7.227928 6.671795 23 H 6.195624 6.976331 6.593152 5.317935 4.221763 24 H 7.095280 7.345514 6.436845 5.057710 4.666793 25 H 5.152892 5.151164 4.124485 2.774007 2.765427 26 H 3.990904 4.811866 4.588398 3.453926 2.152755 27 H 3.876316 3.399691 2.140905 1.086235 2.167117 28 H 3.398679 2.158074 1.086948 2.145424 3.416261 29 H 2.158695 1.086528 2.161240 3.406524 3.913368 30 H 1.086917 2.157160 3.400893 3.877159 3.423269 6 7 8 9 10 6 C 0.000000 7 H 1.087729 0.000000 8 C 2.469484 2.657215 0.000000 9 C 3.753005 4.007093 1.353874 0.000000 10 C 4.979472 5.007068 2.515465 1.454312 0.000000 11 C 5.381840 5.138486 3.094696 2.514137 1.353886 12 C 6.805603 6.481725 4.553508 3.889613 2.527911 13 C 7.823043 7.598091 5.456930 4.541566 3.093209 14 C 9.139326 8.848801 6.809187 5.925777 4.474479 15 C 9.575791 9.155134 7.378140 6.675507 5.254794 16 C 8.781445 8.267795 6.752664 6.264123 4.952982 17 C 7.396427 6.907355 5.379836 4.968337 3.744540 18 H 6.904212 6.322473 5.134080 4.983708 3.987688 19 H 9.347826 8.750073 7.475188 7.115616 5.875952 20 H 10.648579 10.205075 8.464010 7.753566 6.325583 21 H 9.945304 9.714664 7.570811 6.583631 5.150870 22 H 7.715369 7.621176 5.297598 4.218477 2.845733 23 H 4.810266 4.405954 2.830621 2.752860 2.100944 24 H 5.867463 5.993779 3.415579 2.146021 1.088818 25 H 4.145491 4.634854 2.102524 1.088972 2.147296 26 H 2.599262 2.319478 1.089460 2.103103 2.758476 27 H 3.403356 4.305933 2.776817 2.801262 4.179446 28 H 3.865981 4.953709 4.674617 5.124888 6.558547 29 H 3.402233 4.297761 5.374202 6.317269 7.747509 30 H 2.150519 2.470056 4.619727 5.885271 7.129237 11 12 13 14 15 11 C 0.000000 12 C 1.461665 0.000000 13 C 2.535538 1.410291 0.000000 14 C 3.799600 2.436938 1.390181 0.000000 15 C 4.288363 2.827948 2.423017 1.399316 0.000000 16 C 3.760948 2.444955 2.790272 2.411717 1.395007 17 C 2.466935 1.409114 2.411085 2.778034 2.415189 18 H 2.652694 2.156553 3.397875 3.865765 3.398152 19 H 4.617209 3.423939 3.877144 3.400710 2.157092 20 H 5.374797 3.914454 3.406699 2.161446 1.086513 21 H 4.677196 3.416371 2.144935 1.086951 2.158107 22 H 2.784505 2.168663 1.086110 2.138926 3.398698 23 H 1.089434 2.149834 3.446896 4.580952 4.807365 24 H 2.104664 2.776677 2.823715 4.164947 5.170295 25 H 3.415323 4.671978 5.095311 6.469980 7.357073 26 H 2.834439 4.223348 5.308898 6.585328 6.977222 27 H 5.289334 6.661602 7.221133 8.599097 9.417433 28 H 7.567089 8.990018 9.630932 11.015310 11.786854 29 H 8.462820 9.923146 10.794203 12.164455 12.744734 30 H 7.478055 8.873367 9.932542 11.227288 11.594315 16 17 18 19 20 16 C 0.000000 17 C 1.393122 0.000000 18 H 2.149510 1.087735 0.000000 19 H 1.086904 2.150502 2.469468 0.000000 20 H 2.158719 3.402112 4.297438 2.491476 0.000000 21 H 3.398225 3.864930 4.952660 4.301912 2.489546 22 H 3.876005 3.403542 4.306650 4.962863 4.291541 23 H 3.989725 2.600366 2.326523 4.652083 5.871582 24 H 5.152509 4.137449 4.610774 6.161727 6.187046 25 H 7.085146 5.850710 5.957023 7.986610 8.412912 26 H 6.205136 4.822535 4.428892 6.829154 8.049335 27 H 9.013824 7.704996 7.610076 9.833558 10.486010 28 H 11.289485 9.938507 9.705994 12.043260 12.864741 29 H 12.036202 10.644779 10.198309 12.646899 13.829656 30 H 10.718997 9.349417 8.748396 11.191544 12.652781 21 22 23 24 25 21 H 0.000000 22 H 2.451032 0.000000 23 H 5.542427 3.829474 0.000000 24 H 4.648049 2.252810 3.062204 0.000000 25 H 6.999526 4.578681 3.798625 2.357273 0.000000 26 H 7.441079 5.346749 2.233065 3.804698 3.062720 27 H 9.153238 6.734838 5.362232 4.508183 2.156374 28 H 11.587637 9.159237 7.454431 6.950650 4.593863 29 H 12.869227 10.495008 8.048851 8.400208 6.166994 30 H 12.051968 9.844929 6.815012 8.008515 6.170939 26 27 28 29 30 26 H 0.000000 27 H 3.836260 0.000000 28 H 5.551537 2.454197 0.000000 29 H 5.876393 4.293162 2.489516 0.000000 30 H 4.651978 4.963217 4.302072 2.491080 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.073034 1.353981 -0.328328 2 6 0 -5.829154 0.231338 0.010328 3 6 0 -5.176567 -0.964415 0.329445 4 6 0 -3.788269 -1.039460 0.309176 5 6 0 -3.006665 0.081787 -0.037025 6 6 0 -3.682172 1.278141 -0.349429 7 1 0 -3.099771 2.157327 -0.615878 8 6 0 -1.545540 0.068686 -0.084151 9 6 0 -0.729499 -1.001756 0.061469 10 6 0 0.724559 -1.008346 0.035072 11 6 0 1.545821 0.067731 0.059474 12 6 0 3.006831 0.078504 0.017097 13 6 0 3.792437 -1.030564 -0.359352 14 6 0 5.180457 -0.953614 -0.368586 15 6 0 5.830411 0.233015 -0.011435 16 6 0 5.070988 1.345460 0.351590 17 6 0 3.680068 1.267712 0.360808 18 1 0 3.095319 2.139196 0.646732 19 1 0 5.560905 2.276061 0.626042 20 1 0 6.915399 0.288914 -0.025146 21 1 0 5.762181 -1.822372 -0.665772 22 1 0 3.314882 -1.957562 -0.663078 23 1 0 1.096822 1.056095 0.151144 24 1 0 1.168468 -2.002444 0.019596 25 1 0 -1.181917 -1.982762 0.198596 26 1 0 -1.094710 1.041503 -0.277290 27 1 0 -3.305575 -1.976181 0.572739 28 1 0 -5.755997 -1.843065 0.600904 29 1 0 -6.914146 0.285509 0.030333 30 1 0 -5.565906 2.290571 -0.575848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3411471 0.1521834 0.1441092 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1484289052 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000561 0.000021 -0.000043 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.110933486 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116045 0.000018541 -0.000080075 2 6 0.000327849 0.000106130 0.000227000 3 6 -0.000483425 -0.000044319 0.000207128 4 6 0.000284532 -0.000062605 0.000041070 5 6 -0.000724335 -0.000003838 0.000115641 6 6 0.000088087 0.000016989 -0.000014749 7 1 0.000057062 0.000018509 -0.000022126 8 6 0.000918613 -0.000375507 -0.000451332 9 6 -0.000910542 0.000131441 0.000616430 10 6 0.001280330 -0.000367447 -0.000493157 11 6 -0.001430903 0.000537010 0.000660985 12 6 0.001102836 -0.000210767 -0.001087570 13 6 -0.000703058 0.000450243 0.001150503 14 6 0.000769833 0.000143559 -0.001228634 15 6 0.000367203 -0.000293556 0.000886346 16 6 -0.000413533 0.000003700 0.000127984 17 6 -0.000113983 -0.000123269 -0.000224237 18 1 -0.000028532 -0.000039815 0.000030359 19 1 -0.000009836 0.000016883 0.000027754 20 1 0.000040283 0.000007800 0.000035096 21 1 0.000065606 0.000007614 -0.000045761 22 1 -0.000857309 0.000101263 0.000428288 23 1 -0.000488038 0.000271883 0.000224149 24 1 0.000721618 -0.000656694 -0.000663559 25 1 -0.000153227 0.000360517 -0.000129614 26 1 0.000248582 -0.000037696 -0.000238272 27 1 -0.000072095 0.000016323 -0.000195055 28 1 -0.000063986 -0.000000765 0.000048565 29 1 0.000030612 0.000007985 0.000041444 30 1 0.000033710 -0.000000112 0.000005399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430903 RMS 0.000462022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601134 RMS 0.000572774 Search for a saddle point. Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00309 0.00140 0.01270 0.01753 0.01754 Eigenvalues --- 0.01992 0.01994 0.01997 0.02047 0.02067 Eigenvalues --- 0.02082 0.02086 0.02115 0.02126 0.02128 Eigenvalues --- 0.02131 0.02132 0.02133 0.02146 0.02147 Eigenvalues --- 0.02159 0.02164 0.02167 0.02168 0.02518 Eigenvalues --- 0.02684 0.03471 0.15967 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16009 Eigenvalues --- 0.16488 0.21994 0.21996 0.21999 0.22000 Eigenvalues --- 0.22000 0.22001 0.22095 0.23337 0.23468 Eigenvalues --- 0.23529 0.25025 0.25432 0.34735 0.34847 Eigenvalues --- 0.34860 0.34970 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35271 0.35274 0.36715 0.36773 0.41099 Eigenvalues --- 0.41105 0.41621 0.41640 0.42189 0.44846 Eigenvalues --- 0.44850 0.45286 0.45287 0.46348 0.46359 Eigenvalues --- 0.47005 0.47008 0.54149 0.55006 Eigenvectors required to have negative eigenvalues: D33 D34 D35 D36 D32 1 -0.51573 -0.48882 -0.47404 -0.44713 -0.11536 D40 D30 D39 D31 D27 1 -0.08910 -0.08254 -0.07445 -0.07217 -0.07136 RFO step: Lambda0=1.573751020D-04 Lambda=-5.29949741D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20655053 RMS(Int)= 0.01258652 Iteration 2 RMS(Cart)= 0.03685683 RMS(Int)= 0.00029034 Iteration 3 RMS(Cart)= 0.00067586 RMS(Int)= 0.00002076 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63665 0.00024 0.00000 0.00035 0.00035 2.63700 R2 2.63256 0.00001 0.00000 -0.00001 -0.00001 2.63254 R3 2.05397 -0.00003 0.00000 -0.00007 -0.00007 2.05391 R4 2.64395 -0.00039 0.00000 -0.00066 -0.00065 2.64330 R5 2.05324 -0.00000 0.00000 -0.00000 -0.00000 2.05324 R6 2.62761 0.00027 0.00000 0.00044 0.00044 2.62805 R7 2.05403 0.00004 0.00000 0.00008 0.00008 2.05412 R8 2.66442 0.00012 0.00000 0.00029 0.00029 2.66471 R9 2.05269 -0.00014 0.00000 -0.00038 -0.00038 2.05230 R10 2.66255 -0.00029 0.00000 -0.00054 -0.00054 2.66201 R11 2.76267 0.00055 0.00000 0.00129 0.00129 2.76396 R12 2.05551 0.00001 0.00000 0.00003 0.00003 2.05554 R13 2.55845 -0.00060 0.00000 -0.00079 -0.00079 2.55766 R14 2.05878 0.00019 0.00000 0.00031 0.00031 2.05909 R15 2.74825 0.00035 0.00000 0.00113 0.00113 2.74938 R16 2.05786 -0.00011 0.00000 -0.00051 -0.00051 2.05735 R17 2.55847 -0.00099 0.00000 -0.00106 -0.00106 2.55741 R18 2.05757 0.00031 0.00000 0.00013 0.00013 2.05770 R19 2.76215 0.00011 0.00000 0.00120 0.00120 2.76335 R20 2.05873 0.00034 0.00000 0.00051 0.00051 2.05924 R21 2.66506 -0.00079 0.00000 -0.00093 -0.00093 2.66413 R22 2.66284 -0.00031 0.00000 -0.00074 -0.00075 2.66209 R23 2.62706 0.00082 0.00000 0.00124 0.00125 2.62831 R24 2.05245 0.00024 0.00000 0.00018 0.00018 2.05263 R25 2.64432 -0.00062 0.00000 -0.00110 -0.00110 2.64323 R26 2.05404 0.00004 0.00000 0.00008 0.00008 2.05412 R27 2.63618 0.00076 0.00000 0.00109 0.00110 2.63728 R28 2.05321 0.00001 0.00000 0.00003 0.00003 2.05324 R29 2.63262 -0.00007 0.00000 -0.00010 -0.00010 2.63251 R30 2.05395 -0.00002 0.00000 -0.00004 -0.00004 2.05391 R31 2.05552 0.00001 0.00000 0.00001 0.00001 2.05553 A1 2.09547 0.00014 0.00000 0.00047 0.00046 2.09593 A2 2.09771 -0.00006 0.00000 -0.00021 -0.00021 2.09750 A3 2.09001 -0.00008 0.00000 -0.00026 -0.00026 2.08975 A4 2.08318 0.00006 0.00000 0.00022 0.00022 2.08340 A5 2.10077 0.00002 0.00000 0.00010 0.00010 2.10087 A6 2.09923 -0.00008 0.00000 -0.00031 -0.00031 2.09892 A7 2.10424 -0.00021 0.00000 -0.00069 -0.00069 2.10355 A8 2.09346 0.00004 0.00000 0.00003 0.00003 2.09348 A9 2.08548 0.00017 0.00000 0.00067 0.00067 2.08615 A10 2.11080 0.00011 0.00000 0.00043 0.00042 2.11123 A11 2.07909 0.00008 0.00000 0.00027 0.00026 2.07935 A12 2.09326 -0.00019 0.00000 -0.00065 -0.00066 2.09261 A13 2.05320 0.00007 0.00000 0.00018 0.00017 2.05337 A14 2.15895 -0.00039 0.00000 -0.00096 -0.00096 2.15799 A15 2.07103 0.00033 0.00000 0.00079 0.00079 2.07182 A16 2.11945 -0.00017 0.00000 -0.00056 -0.00056 2.11888 A17 2.08780 0.00015 0.00000 0.00058 0.00058 2.08838 A18 2.07593 0.00002 0.00000 -0.00001 -0.00001 2.07592 A19 2.22185 -0.00042 0.00000 -0.00105 -0.00108 2.22077 A20 1.99467 0.00051 0.00000 0.00134 0.00130 1.99597 A21 2.06649 -0.00009 0.00000 -0.00003 -0.00006 2.06643 A22 2.21965 -0.00080 0.00000 -0.00138 -0.00141 2.21824 A23 2.06621 0.00029 0.00000 0.00060 0.00058 2.06678 A24 1.99718 0.00051 0.00000 0.00099 0.00097 1.99815 A25 2.21750 -0.00028 0.00000 0.00099 0.00091 2.21842 A26 1.99547 0.00110 0.00000 0.00376 0.00368 1.99915 A27 2.06987 -0.00082 0.00000 -0.00419 -0.00427 2.06560 A28 2.22895 -0.00360 0.00000 -0.01110 -0.01120 2.21775 A29 2.06302 0.00136 0.00000 0.00476 0.00466 2.06768 A30 1.99074 0.00224 0.00000 0.00709 0.00699 1.99773 A31 2.16367 -0.00306 0.00000 -0.00810 -0.00810 2.15557 A32 2.06770 0.00221 0.00000 0.00588 0.00587 2.07358 A33 2.05178 0.00085 0.00000 0.00229 0.00227 2.05404 A34 2.11114 -0.00008 0.00000 -0.00008 -0.00011 2.11103 A35 2.09545 -0.00092 0.00000 -0.00384 -0.00387 2.09159 A36 2.07647 0.00099 0.00000 0.00412 0.00410 2.08057 A37 2.10482 -0.00045 0.00000 -0.00144 -0.00144 2.10338 A38 2.08510 0.00029 0.00000 0.00113 0.00111 2.08622 A39 2.09321 0.00015 0.00000 0.00038 0.00037 2.09359 A40 2.08266 0.00022 0.00000 0.00092 0.00091 2.08357 A41 2.09929 -0.00016 0.00000 -0.00051 -0.00052 2.09877 A42 2.10120 -0.00006 0.00000 -0.00035 -0.00036 2.10084 A43 2.09525 0.00016 0.00000 0.00072 0.00071 2.09597 A44 2.09798 -0.00006 0.00000 -0.00043 -0.00042 2.09756 A45 2.08995 -0.00010 0.00000 -0.00029 -0.00029 2.08966 A46 2.12058 -0.00070 0.00000 -0.00218 -0.00221 2.11838 A47 2.07537 0.00031 0.00000 0.00085 0.00085 2.07621 A48 2.08721 0.00040 0.00000 0.00139 0.00139 2.08859 D1 0.00227 0.00001 0.00000 -0.00163 -0.00163 0.00064 D2 3.13939 0.00001 0.00000 0.00155 0.00155 3.14094 D3 -3.13857 0.00000 0.00000 -0.00221 -0.00221 -3.14078 D4 -0.00144 -0.00000 0.00000 0.00096 0.00096 -0.00048 D5 0.00265 -0.00001 0.00000 -0.00192 -0.00193 0.00072 D6 3.14003 -0.00001 0.00000 0.00112 0.00112 3.14116 D7 -3.13970 0.00000 0.00000 -0.00135 -0.00135 -3.14104 D8 -0.00231 0.00000 0.00000 0.00170 0.00170 -0.00061 D9 -0.00149 -0.00000 0.00000 0.00109 0.00109 -0.00040 D10 3.13469 -0.00001 0.00000 0.00492 0.00492 3.13961 D11 -3.13862 -0.00000 0.00000 -0.00208 -0.00208 -3.14070 D12 -0.00244 -0.00001 0.00000 0.00175 0.00175 -0.00069 D13 -0.00421 -0.00001 0.00000 0.00300 0.00300 -0.00121 D14 3.12870 -0.00003 0.00000 0.00921 0.00921 3.13791 D15 -3.14041 -0.00000 0.00000 -0.00081 -0.00081 -3.14122 D16 -0.00751 -0.00002 0.00000 0.00540 0.00540 -0.00211 D17 0.00883 0.00001 0.00000 -0.00634 -0.00634 0.00249 D18 -3.13619 0.00004 0.00000 -0.00378 -0.00378 -3.13997 D19 -3.12401 0.00003 0.00000 -0.01260 -0.01260 -3.13661 D20 0.01416 0.00005 0.00000 -0.01004 -0.01004 0.00412 D21 -0.00808 -0.00000 0.00000 0.00583 0.00583 -0.00225 D22 3.13769 -0.00000 0.00000 0.00280 0.00280 3.14049 D23 3.13676 -0.00002 0.00000 0.00340 0.00340 3.14016 D24 -0.00065 -0.00003 0.00000 0.00037 0.00037 -0.00028 D25 0.11677 -0.00004 0.00000 -0.08304 -0.08305 0.03372 D26 -3.04530 -0.00004 0.00000 -0.06809 -0.06809 -3.11339 D27 -3.02828 -0.00002 0.00000 -0.08046 -0.08046 -3.10874 D28 0.09283 -0.00002 0.00000 -0.06551 -0.06550 0.02733 D29 -3.12325 -0.00000 0.00000 -0.01321 -0.01321 -3.13646 D30 0.03789 -0.00001 0.00000 -0.02737 -0.02737 0.01052 D31 0.03956 -0.00001 0.00000 -0.02871 -0.02871 0.01085 D32 -3.08249 -0.00002 0.00000 -0.04288 -0.04288 -3.12536 D33 0.18564 0.00025 0.00000 -0.13058 -0.13061 0.05503 D34 -2.98486 0.00041 0.00000 -0.10756 -0.10754 -3.09240 D35 -2.97484 0.00026 0.00000 -0.11690 -0.11692 -3.09176 D36 0.13784 0.00042 0.00000 -0.09388 -0.09385 0.04399 D37 -3.12735 0.00008 0.00000 -0.00973 -0.00976 -3.13711 D38 0.04957 -0.00007 0.00000 -0.03761 -0.03763 0.01194 D39 0.04425 -0.00011 0.00000 -0.03374 -0.03372 0.01052 D40 -3.06202 -0.00026 0.00000 -0.06162 -0.06159 -3.12362 D41 0.26203 -0.00062 0.00000 -0.19619 -0.19619 0.06585 D42 -2.88912 -0.00049 0.00000 -0.18777 -0.18778 -3.07691 D43 -2.91365 -0.00049 0.00000 -0.16930 -0.16929 -3.08294 D44 0.21838 -0.00036 0.00000 -0.16089 -0.16089 0.05749 D45 -3.13371 0.00010 0.00000 -0.00549 -0.00553 -3.13924 D46 0.02496 0.00007 0.00000 -0.01918 -0.01918 0.00578 D47 0.01737 -0.00003 0.00000 -0.01385 -0.01386 0.00351 D48 -3.10715 -0.00007 0.00000 -0.02754 -0.02752 -3.13466 D49 3.13321 -0.00006 0.00000 0.00595 0.00592 3.13912 D50 0.00033 -0.00008 0.00000 -0.00083 -0.00086 -0.00053 D51 -0.01733 0.00004 0.00000 0.01376 0.01377 -0.00356 D52 3.13298 0.00002 0.00000 0.00698 0.00699 3.13997 D53 -0.00719 0.00002 0.00000 0.00574 0.00572 -0.00147 D54 -3.13844 -0.00000 0.00000 -0.00219 -0.00221 -3.14065 D55 3.11751 0.00003 0.00000 0.01921 0.01921 3.13672 D56 -0.01375 0.00001 0.00000 0.01128 0.01129 -0.00246 D57 -0.00372 0.00001 0.00000 0.00307 0.00307 -0.00065 D58 -3.13635 -0.00002 0.00000 -0.00395 -0.00395 -3.14029 D59 3.12749 0.00003 0.00000 0.01104 0.01104 3.13853 D60 -0.00514 0.00000 0.00000 0.00402 0.00402 -0.00112 D61 0.00383 -0.00000 0.00000 -0.00323 -0.00323 0.00060 D62 -3.13545 -0.00003 0.00000 -0.00505 -0.00506 -3.14050 D63 3.13645 0.00002 0.00000 0.00379 0.00380 3.14025 D64 -0.00283 -0.00000 0.00000 0.00197 0.00197 -0.00086 D65 0.00699 -0.00003 0.00000 -0.00542 -0.00542 0.00156 D66 3.13980 -0.00001 0.00000 0.00140 0.00140 3.14119 D67 -3.13691 -0.00001 0.00000 -0.00361 -0.00361 -3.14052 D68 -0.00410 0.00002 0.00000 0.00322 0.00321 -0.00088 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.905652 0.001800 NO RMS Displacement 0.234751 0.001200 NO Predicted change in Energy=-2.266128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077990 -0.095297 0.173799 2 6 0 0.012362 0.000643 1.563001 3 6 0 1.272216 0.091532 2.163891 4 6 0 2.426669 0.086246 1.388473 5 6 0 2.356538 -0.011882 -0.016463 6 6 0 1.078679 -0.100849 -0.602577 7 1 0 1.000081 -0.176332 -1.684848 8 6 0 3.531423 -0.024796 -0.887529 9 6 0 4.830789 0.015443 -0.510865 10 6 0 5.997159 0.008389 -1.380517 11 6 0 6.006663 0.019628 -2.733762 12 6 0 7.179461 0.007292 -3.607097 13 6 0 8.502660 -0.096292 -3.131755 14 6 0 9.580372 -0.100100 -4.010936 15 6 0 9.371793 -0.002547 -5.390589 16 6 0 8.068970 0.098278 -5.880639 17 6 0 6.989765 0.102013 -4.999768 18 1 0 5.977216 0.181280 -5.389180 19 1 0 7.891849 0.173718 -6.950335 20 1 0 10.216782 -0.007149 -6.073609 21 1 0 10.591047 -0.181932 -3.619276 22 1 0 8.688798 -0.177728 -2.064719 23 1 0 5.052686 0.047215 -3.259711 24 1 0 6.951775 -0.001965 -0.856797 25 1 0 5.061043 0.053045 0.552543 26 1 0 3.301659 -0.077968 -1.951325 27 1 0 3.393043 0.161398 1.878311 28 1 0 1.353446 0.168517 3.245107 29 1 0 -0.886811 0.005998 2.172921 30 1 0 -1.050232 -0.165796 -0.306914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395439 0.000000 3 C 2.412142 1.398772 0.000000 4 C 2.789572 2.422121 1.390706 0.000000 5 C 2.443376 2.826663 2.437291 1.410104 0.000000 6 C 1.393081 2.416001 2.779894 2.411714 1.408676 7 H 2.150203 3.399328 3.867635 3.398442 2.156509 8 C 3.762878 4.288302 3.798514 2.532390 1.462627 9 C 4.957534 5.245797 4.452365 3.064685 2.523312 10 C 6.271690 6.669495 5.907185 4.519045 3.887825 11 C 6.744636 7.375241 6.812280 5.460184 4.550618 12 C 8.183905 8.837266 8.258750 6.895722 6.012788 13 C 9.195338 9.702334 8.964288 7.575186 6.891080 14 C 10.525968 11.073651 10.353293 8.964587 8.255143 15 C 10.966741 11.659819 11.076198 9.705581 8.837144 16 C 10.152175 10.969332 10.531399 9.201940 8.187343 17 C 8.761158 9.579372 9.165614 7.850587 6.805372 18 H 8.227317 9.162147 8.899099 7.651928 6.481722 19 H 10.693175 11.601429 11.264786 9.970535 8.874272 20 H 12.042434 12.745511 12.160239 10.787829 9.923330 21 H 11.323571 11.781252 10.970889 9.581572 8.989789 22 H 9.048444 9.405993 8.541623 7.156010 6.657355 23 H 6.175204 6.976073 6.611307 5.338830 4.217982 24 H 7.105521 7.349210 6.433559 5.052286 4.671452 25 H 5.155105 5.149073 4.117418 2.764020 2.764476 26 H 3.992302 4.814160 4.591554 3.456418 2.154371 27 H 3.875477 3.399157 2.141109 1.086033 2.166687 28 H 3.398756 2.157816 1.086993 2.146081 3.417100 29 H 2.158921 1.086528 2.160739 3.406017 3.913187 30 H 1.086881 2.157172 3.400715 3.876430 3.422592 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 C 2.470412 2.658266 0.000000 9 C 3.755032 4.011152 1.353458 0.000000 10 C 4.980820 5.009744 2.514755 1.454910 0.000000 11 C 5.370427 5.119032 3.088262 2.514750 1.353325 12 C 6.801351 6.474064 4.550304 3.886255 2.521011 13 C 7.842974 7.641246 5.454801 4.512669 3.058647 14 C 9.159459 8.890326 6.808167 5.901050 4.446380 15 C 9.576557 9.156871 7.374819 6.665789 5.241082 16 C 8.761379 8.224918 6.748009 6.271136 4.954955 17 C 7.370032 6.851458 5.374636 4.981859 3.754065 18 H 6.854694 6.214647 5.127303 5.013956 4.012439 19 H 9.316045 8.680112 7.470632 7.131753 5.885580 20 H 10.651098 10.209673 8.461073 7.742967 6.311146 21 H 9.979588 9.784103 7.571355 6.548415 5.113909 22 H 7.749688 7.698095 5.292228 4.163653 2.783467 23 H 4.782783 4.353593 2.818985 2.757971 2.103547 24 H 5.879426 6.011550 3.420566 2.149081 1.088890 25 H 4.149362 4.642192 2.102285 1.088700 2.148262 26 H 2.600246 2.319040 1.089624 2.102829 2.756629 27 H 3.402919 4.305396 2.775551 2.792235 4.174301 28 H 3.866875 4.954619 4.675429 5.120808 6.556380 29 H 3.402640 4.298370 5.374764 6.316150 7.746998 30 H 2.150325 2.470343 4.620450 5.887347 7.130826 11 12 13 14 15 11 C 0.000000 12 C 1.462300 0.000000 13 C 2.530185 1.409799 0.000000 14 C 3.796961 2.437005 1.390841 0.000000 15 C 4.287577 2.826174 2.422088 1.398736 0.000000 16 C 3.763261 2.443051 2.789679 2.412359 1.395586 17 C 2.471449 1.408719 2.411980 2.780267 2.416140 18 H 2.660497 2.156730 3.398659 3.868006 3.399551 19 H 4.621380 3.422343 3.876538 3.400904 2.157339 20 H 5.374049 3.912698 3.405975 2.160620 1.086529 21 H 4.673472 3.416851 2.146246 1.086995 2.157848 22 H 2.771356 2.165931 1.086206 2.142123 3.399791 23 H 1.089705 2.155329 3.455328 4.591948 4.816410 24 H 2.101595 2.759724 2.754918 4.107037 5.139237 25 H 3.419812 4.668233 5.043915 6.424417 7.342103 26 H 2.817584 4.217369 5.333307 6.607930 6.977159 27 H 5.303048 6.667114 7.160680 8.546031 9.413247 28 H 7.577695 8.995618 9.583619 10.972905 11.785516 29 H 8.461424 9.923374 10.784814 12.157848 12.745419 30 H 7.464833 8.868428 9.962043 11.257613 11.596939 16 17 18 19 20 16 C 0.000000 17 C 1.393066 0.000000 18 H 2.150316 1.087741 0.000000 19 H 1.086882 2.150258 2.470441 0.000000 20 H 2.159038 3.402748 4.298589 2.491320 0.000000 21 H 3.398993 3.867249 4.954990 4.302105 2.488850 22 H 3.875772 3.402863 4.305067 4.962648 4.293603 23 H 3.996228 2.604433 2.325375 4.658063 5.881230 24 H 5.147539 4.144450 4.639595 6.168128 6.154302 25 H 7.101796 5.877969 6.013310 8.020050 8.395902 26 H 6.180440 4.788269 4.364019 6.791413 8.050911 27 H 9.059226 7.761952 7.713285 9.908803 10.479735 28 H 11.330598 9.987516 9.794403 12.111886 12.861884 29 H 12.044682 10.653503 10.214253 12.662022 13.830951 30 H 10.690930 9.313224 8.679568 11.145004 12.658023 21 22 23 24 25 21 H 0.000000 22 H 2.456667 0.000000 23 H 5.554749 3.834047 0.000000 24 H 4.572524 2.123021 3.063161 0.000000 25 H 6.931106 4.479277 3.812268 2.358842 0.000000 26 H 7.478506 5.389256 2.189439 3.811445 3.062997 27 H 9.063806 6.611165 5.400622 4.491333 2.133453 28 H 11.514158 9.062093 7.484100 6.942331 4.583613 29 H 12.857919 10.472995 8.049398 8.403730 6.164803 30 H 12.103362 9.896399 6.783066 8.022551 6.175292 26 27 28 29 30 26 H 0.000000 27 H 3.838197 0.000000 28 H 5.555105 2.455227 0.000000 29 H 5.878752 4.292796 2.488925 0.000000 30 H 4.653037 4.962354 4.301894 2.491145 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.073804 1.386568 -0.092625 2 6 0 -5.830131 0.217796 0.003239 3 6 0 -5.177588 -1.016146 0.093447 4 6 0 -3.788488 -1.082684 0.087562 5 6 0 -3.006546 0.086650 -0.010501 6 6 0 -3.682353 1.319476 -0.098777 7 1 0 -3.099716 2.234918 -0.174197 8 6 0 -1.543982 0.084681 -0.024023 9 6 0 -0.725966 -0.992878 0.015518 10 6 0 0.728922 -0.990903 0.007861 11 6 0 1.543974 0.089399 0.019121 12 6 0 3.006217 0.090496 0.006179 13 6 0 3.784422 -1.080424 -0.098117 14 6 0 5.173850 -1.017906 -0.102482 15 6 0 5.829684 0.213680 -0.004790 16 6 0 5.076605 1.384246 0.096737 17 6 0 3.684970 1.321262 0.101028 18 1 0 3.104780 2.237881 0.180842 19 1 0 5.572737 2.348330 0.172292 20 1 0 6.915311 0.257636 -0.009829 21 1 0 5.751193 -1.935209 -0.184859 22 1 0 3.297111 -2.047751 -0.179673 23 1 0 1.092232 1.080658 0.047227 24 1 0 1.182514 -1.980760 -0.003011 25 1 0 -1.175661 -1.983655 0.052977 26 1 0 -1.093670 1.075483 -0.077052 27 1 0 -3.305208 -2.052395 0.162191 28 1 0 -5.757483 -1.932311 0.170367 29 1 0 -6.915625 0.264831 0.009060 30 1 0 -5.567234 2.352456 -0.162598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3539578 0.1528297 0.1436072 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.4751061047 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000877 -0.000031 0.000095 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111016367 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019697 0.000005140 0.000012398 2 6 0.000008248 0.000002707 -0.000010498 3 6 0.000021198 -0.000006870 0.000008758 4 6 -0.000030068 -0.000027901 0.000090179 5 6 -0.000051823 0.000025336 -0.000098069 6 6 0.000017372 0.000013176 0.000014389 7 1 0.000006841 0.000001445 -0.000000841 8 6 0.000013488 -0.000072320 0.000109652 9 6 0.000039017 0.000029978 0.000108389 10 6 -0.000076061 -0.000168737 0.000147929 11 6 -0.000009018 0.000035839 0.000015112 12 6 -0.000098273 0.000009642 -0.000230274 13 6 0.000371953 0.000123659 -0.000088269 14 6 -0.000050977 0.000026273 0.000146022 15 6 -0.000070621 0.000010045 -0.000032023 16 6 0.000061656 -0.000019888 0.000045451 17 6 0.000028907 -0.000132563 0.000117117 18 1 -0.000009597 -0.000005034 0.000021065 19 1 0.000022984 0.000000853 -0.000000256 20 1 -0.000008829 0.000000420 -0.000010606 21 1 0.000008318 0.000002131 -0.000017995 22 1 0.000188534 -0.000126954 -0.000290484 23 1 0.000203485 0.000214577 -0.000073979 24 1 -0.000418407 0.000045408 0.000051970 25 1 0.000037103 0.000055654 -0.000164556 26 1 -0.000124414 -0.000069673 0.000099914 27 1 -0.000093165 0.000031888 0.000024798 28 1 -0.000006991 -0.000001451 0.000001215 29 1 -0.000000999 -0.000002727 -0.000001650 30 1 0.000000442 -0.000000054 0.000005144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418407 RMS 0.000099455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873403 RMS 0.000180727 Search for a saddle point. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00240 0.00148 0.01271 0.01754 0.01756 Eigenvalues --- 0.01992 0.01996 0.01997 0.02047 0.02067 Eigenvalues --- 0.02083 0.02086 0.02117 0.02126 0.02129 Eigenvalues --- 0.02131 0.02132 0.02133 0.02146 0.02147 Eigenvalues --- 0.02161 0.02164 0.02167 0.02168 0.02522 Eigenvalues --- 0.02685 0.03737 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16017 0.16044 Eigenvalues --- 0.16525 0.21998 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22008 0.22272 0.23471 0.23494 Eigenvalues --- 0.25043 0.25171 0.27511 0.34735 0.34856 Eigenvalues --- 0.34863 0.35075 0.35076 0.35077 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35272 0.35279 0.36724 0.36817 0.41106 Eigenvalues --- 0.41117 0.41641 0.41644 0.43879 0.44848 Eigenvalues --- 0.44860 0.45287 0.45291 0.46348 0.46362 Eigenvalues --- 0.47005 0.47010 0.54153 0.55558 Eigenvectors required to have negative eigenvalues: D33 D34 D35 D36 D32 1 -0.51497 -0.49184 -0.47401 -0.45087 -0.11103 D30 D40 D27 D25 D39 1 -0.08101 -0.07595 -0.07345 -0.07154 -0.06947 RFO step: Lambda0=2.526076195D-05 Lambda=-2.74432665D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06017416 RMS(Int)= 0.00096214 Iteration 2 RMS(Cart)= 0.00169215 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63700 -0.00003 0.00000 -0.00017 -0.00017 2.63683 R2 2.63254 -0.00001 0.00000 -0.00004 -0.00004 2.63250 R3 2.05391 -0.00000 0.00000 0.00001 0.00001 2.05392 R4 2.64330 -0.00003 0.00000 0.00007 0.00007 2.64336 R5 2.05324 -0.00000 0.00000 0.00000 0.00000 2.05324 R6 2.62805 -0.00002 0.00000 -0.00013 -0.00013 2.62792 R7 2.05412 0.00000 0.00000 -0.00003 -0.00003 2.05409 R8 2.66471 0.00014 0.00000 0.00032 0.00032 2.66503 R9 2.05230 -0.00007 0.00000 -0.00016 -0.00016 2.05215 R10 2.66201 -0.00003 0.00000 -0.00001 -0.00001 2.66200 R11 2.76396 0.00012 0.00000 0.00013 0.00013 2.76410 R12 2.05554 0.00000 0.00000 -0.00000 -0.00000 2.05553 R13 2.55766 0.00014 0.00000 0.00029 0.00029 2.55796 R14 2.05909 -0.00007 0.00000 -0.00019 -0.00019 2.05890 R15 2.74938 0.00023 0.00000 0.00023 0.00023 2.74961 R16 2.05735 -0.00015 0.00000 -0.00040 -0.00040 2.05694 R17 2.55741 0.00040 0.00000 0.00099 0.00099 2.55840 R18 2.05770 -0.00034 0.00000 -0.00119 -0.00119 2.05651 R19 2.76335 0.00056 0.00000 0.00186 0.00186 2.76521 R20 2.05924 -0.00014 0.00000 -0.00048 -0.00048 2.05877 R21 2.66413 0.00046 0.00000 0.00143 0.00143 2.66557 R22 2.66209 -0.00010 0.00000 -0.00022 -0.00022 2.66188 R23 2.62831 -0.00011 0.00000 -0.00042 -0.00042 2.62789 R24 2.05263 -0.00024 0.00000 -0.00088 -0.00088 2.05176 R25 2.64323 -0.00005 0.00000 -0.00001 -0.00001 2.64322 R26 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05410 R27 2.63728 -0.00015 0.00000 -0.00059 -0.00059 2.63669 R28 2.05324 -0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63251 -0.00000 0.00000 -0.00001 -0.00001 2.63250 R30 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05553 0.00000 0.00000 -0.00000 -0.00000 2.05553 A1 2.09593 0.00002 0.00000 -0.00002 -0.00002 2.09592 A2 2.09750 -0.00001 0.00000 -0.00005 -0.00005 2.09745 A3 2.08975 -0.00001 0.00000 0.00007 0.00007 2.08982 A4 2.08340 -0.00000 0.00000 -0.00003 -0.00003 2.08337 A5 2.10087 -0.00000 0.00000 -0.00010 -0.00010 2.10077 A6 2.09892 0.00000 0.00000 0.00013 0.00013 2.09905 A7 2.10355 -0.00000 0.00000 0.00007 0.00007 2.10362 A8 2.09348 -0.00001 0.00000 -0.00003 -0.00003 2.09345 A9 2.08615 0.00001 0.00000 -0.00004 -0.00004 2.08611 A10 2.11123 0.00002 0.00000 0.00003 0.00003 2.11126 A11 2.07935 -0.00008 0.00000 -0.00048 -0.00048 2.07886 A12 2.09261 0.00006 0.00000 0.00046 0.00046 2.09307 A13 2.05337 -0.00007 0.00000 -0.00025 -0.00025 2.05312 A14 2.15799 0.00022 0.00000 0.00097 0.00097 2.15897 A15 2.07182 -0.00015 0.00000 -0.00072 -0.00072 2.07110 A16 2.11888 0.00003 0.00000 0.00021 0.00021 2.11909 A17 2.08838 -0.00001 0.00000 -0.00011 -0.00011 2.08828 A18 2.07592 -0.00002 0.00000 -0.00010 -0.00010 2.07582 A19 2.22077 0.00019 0.00000 0.00088 0.00087 2.22164 A20 1.99597 -0.00024 0.00000 -0.00169 -0.00169 1.99428 A21 2.06643 0.00005 0.00000 0.00083 0.00082 2.06726 A22 2.21824 0.00047 0.00000 0.00308 0.00308 2.22132 A23 2.06678 -0.00016 0.00000 -0.00079 -0.00079 2.06600 A24 1.99815 -0.00031 0.00000 -0.00228 -0.00228 1.99587 A25 2.21842 0.00049 0.00000 0.00316 0.00316 2.22158 A26 1.99915 -0.00050 0.00000 -0.00403 -0.00403 1.99512 A27 2.06560 0.00001 0.00000 0.00087 0.00087 2.06648 A28 2.21775 0.00087 0.00000 0.00562 0.00562 2.22337 A29 2.06768 -0.00027 0.00000 -0.00131 -0.00131 2.06637 A30 1.99773 -0.00060 0.00000 -0.00430 -0.00430 1.99344 A31 2.15557 0.00087 0.00000 0.00495 0.00495 2.16051 A32 2.07358 -0.00060 0.00000 -0.00349 -0.00349 2.07009 A33 2.05404 -0.00028 0.00000 -0.00146 -0.00146 2.05258 A34 2.11103 0.00008 0.00000 0.00048 0.00048 2.11151 A35 2.09159 0.00021 0.00000 0.00196 0.00196 2.09355 A36 2.08057 -0.00029 0.00000 -0.00245 -0.00245 2.07812 A37 2.10338 0.00002 0.00000 0.00023 0.00023 2.10361 A38 2.08622 0.00001 0.00000 0.00000 0.00000 2.08622 A39 2.09359 -0.00003 0.00000 -0.00023 -0.00023 2.09335 A40 2.08357 -0.00002 0.00000 -0.00028 -0.00029 2.08329 A41 2.09877 0.00002 0.00000 0.00036 0.00036 2.09913 A42 2.10084 -0.00000 0.00000 -0.00008 -0.00008 2.10076 A43 2.09597 0.00005 0.00000 0.00003 0.00003 2.09600 A44 2.09756 -0.00005 0.00000 -0.00025 -0.00025 2.09731 A45 2.08966 -0.00000 0.00000 0.00022 0.00022 2.08988 A46 2.11838 0.00015 0.00000 0.00101 0.00101 2.11938 A47 2.07621 -0.00010 0.00000 -0.00065 -0.00065 2.07556 A48 2.08859 -0.00005 0.00000 -0.00035 -0.00035 2.08824 D1 0.00064 0.00000 0.00000 -0.00034 -0.00034 0.00030 D2 3.14094 0.00000 0.00000 0.00045 0.00045 3.14139 D3 -3.14078 0.00000 0.00000 -0.00043 -0.00043 -3.14121 D4 -0.00048 -0.00000 0.00000 0.00036 0.00036 -0.00012 D5 0.00072 -0.00000 0.00000 -0.00032 -0.00032 0.00040 D6 3.14116 -0.00000 0.00000 0.00027 0.00027 3.14143 D7 -3.14104 0.00000 0.00000 -0.00023 -0.00023 -3.14127 D8 -0.00061 -0.00000 0.00000 0.00037 0.00037 -0.00025 D9 -0.00040 -0.00000 0.00000 0.00010 0.00010 -0.00030 D10 3.13961 -0.00000 0.00000 0.00110 0.00110 3.14071 D11 -3.14070 -0.00000 0.00000 -0.00070 -0.00070 -3.14140 D12 -0.00069 -0.00000 0.00000 0.00031 0.00031 -0.00038 D13 -0.00121 -0.00000 0.00000 0.00081 0.00081 -0.00039 D14 3.13791 -0.00001 0.00000 0.00199 0.00199 3.13990 D15 -3.14122 -0.00000 0.00000 -0.00019 -0.00019 -3.14141 D16 -0.00211 -0.00001 0.00000 0.00099 0.00099 -0.00112 D17 0.00249 0.00001 0.00000 -0.00143 -0.00143 0.00106 D18 -3.13997 0.00001 0.00000 -0.00089 -0.00089 -3.14086 D19 -3.13661 0.00002 0.00000 -0.00261 -0.00262 -3.13922 D20 0.00412 0.00002 0.00000 -0.00207 -0.00207 0.00204 D21 -0.00225 -0.00000 0.00000 0.00119 0.00119 -0.00107 D22 3.14049 -0.00000 0.00000 0.00060 0.00060 3.14109 D23 3.14016 -0.00001 0.00000 0.00067 0.00067 3.14083 D24 -0.00028 -0.00000 0.00000 0.00008 0.00008 -0.00020 D25 0.03372 0.00001 0.00000 -0.01966 -0.01966 0.01407 D26 -3.11339 -0.00001 0.00000 -0.01600 -0.01600 -3.12939 D27 -3.10874 0.00001 0.00000 -0.01911 -0.01911 -3.12785 D28 0.02733 -0.00001 0.00000 -0.01545 -0.01545 0.01188 D29 -3.13646 0.00002 0.00000 -0.00426 -0.00426 -3.14072 D30 0.01052 0.00004 0.00000 -0.00882 -0.00882 0.00170 D31 0.01085 0.00004 0.00000 -0.00805 -0.00805 0.00281 D32 -3.12536 0.00006 0.00000 -0.01260 -0.01260 -3.13797 D33 0.05503 0.00015 0.00000 -0.05376 -0.05376 0.00128 D34 -3.09240 0.00010 0.00000 -0.05180 -0.05180 3.13898 D35 -3.09176 0.00014 0.00000 -0.04935 -0.04935 -3.14111 D36 0.04399 0.00008 0.00000 -0.04739 -0.04740 -0.00340 D37 -3.13711 0.00003 0.00000 -0.00457 -0.00457 3.14151 D38 0.01194 0.00010 0.00000 -0.00615 -0.00615 0.00578 D39 0.01052 0.00009 0.00000 -0.00657 -0.00658 0.00395 D40 -3.12362 0.00016 0.00000 -0.00816 -0.00816 -3.13178 D41 0.06585 -0.00000 0.00000 -0.02719 -0.02719 0.03865 D42 -3.07691 -0.00002 0.00000 -0.02813 -0.02813 -3.10504 D43 -3.08294 -0.00006 0.00000 -0.02565 -0.02565 -3.10860 D44 0.05749 -0.00008 0.00000 -0.02659 -0.02659 0.03090 D45 -3.13924 0.00002 0.00000 -0.00105 -0.00105 -3.14029 D46 0.00578 0.00006 0.00000 -0.00069 -0.00069 0.00509 D47 0.00351 0.00004 0.00000 -0.00012 -0.00012 0.00338 D48 -3.13466 0.00008 0.00000 0.00024 0.00024 -3.13442 D49 3.13912 -0.00001 0.00000 0.00105 0.00104 3.14017 D50 -0.00053 -0.00000 0.00000 0.00064 0.00064 0.00012 D51 -0.00356 -0.00003 0.00000 0.00017 0.00017 -0.00339 D52 3.13997 -0.00002 0.00000 -0.00023 -0.00023 3.13974 D53 -0.00147 -0.00002 0.00000 0.00021 0.00021 -0.00126 D54 -3.14065 0.00000 0.00000 -0.00036 -0.00036 -3.14101 D55 3.13672 -0.00006 0.00000 -0.00014 -0.00014 3.13658 D56 -0.00246 -0.00004 0.00000 -0.00071 -0.00071 -0.00317 D57 -0.00065 -0.00001 0.00000 -0.00034 -0.00034 -0.00099 D58 -3.14029 0.00001 0.00000 -0.00058 -0.00058 -3.14088 D59 3.13853 -0.00003 0.00000 0.00023 0.00023 3.13876 D60 -0.00112 -0.00001 0.00000 -0.00001 -0.00001 -0.00113 D61 0.00060 0.00002 0.00000 0.00039 0.00039 0.00099 D62 -3.14050 0.00001 0.00000 0.00011 0.00011 -3.14039 D63 3.14025 -0.00000 0.00000 0.00063 0.00063 3.14088 D64 -0.00086 -0.00001 0.00000 0.00036 0.00036 -0.00050 D65 0.00156 0.00001 0.00000 -0.00030 -0.00030 0.00126 D66 3.14119 -0.00001 0.00000 0.00010 0.00010 3.14130 D67 -3.14052 0.00001 0.00000 -0.00003 -0.00003 -3.14055 D68 -0.00088 -0.00000 0.00000 0.00037 0.00037 -0.00051 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.237216 0.001800 NO RMS Displacement 0.060674 0.001200 NO Predicted change in Energy=-1.024104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082890 -0.032044 0.170611 2 6 0 0.007440 -0.002385 1.562718 3 6 0 1.268199 0.028674 2.167850 4 6 0 2.423468 0.029746 1.393752 5 6 0 2.353384 -0.000793 -0.014447 6 6 0 1.074609 -0.030959 -0.604509 7 1 0 0.995908 -0.054344 -1.689147 8 6 0 3.528328 -0.002357 -0.885644 9 6 0 4.828472 0.008883 -0.509126 10 6 0 5.996970 0.008337 -1.376150 11 6 0 6.013812 -0.002142 -2.729853 12 6 0 7.187377 -0.002622 -3.603898 13 6 0 8.516440 -0.037060 -3.132650 14 6 0 9.589744 -0.033975 -4.016859 15 6 0 9.372281 0.002002 -5.398113 16 6 0 8.064828 0.033713 -5.884273 17 6 0 6.989899 0.030618 -4.998194 18 1 0 5.973602 0.055751 -5.385086 19 1 0 7.880800 0.060712 -6.955123 20 1 0 10.213956 0.003603 -6.085231 21 1 0 10.604397 -0.061528 -3.627946 22 1 0 8.712432 -0.070076 -2.065255 23 1 0 5.061943 -0.005806 -3.259796 24 1 0 6.947697 0.021391 -0.846758 25 1 0 5.058846 0.018896 0.554657 26 1 0 3.296413 -0.015859 -1.950114 27 1 0 3.390282 0.055784 1.887592 28 1 0 1.349486 0.052753 3.251517 29 1 0 -0.892422 -0.002914 2.171649 30 1 0 -1.055791 -0.055999 -0.313339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395350 0.000000 3 C 2.412072 1.398808 0.000000 4 C 2.789574 2.422143 1.390638 0.000000 5 C 2.443491 2.826819 2.437399 1.410273 0.000000 6 C 1.393059 2.415893 2.779749 2.411670 1.408669 7 H 2.150116 3.399176 3.867488 3.398421 2.156439 8 C 3.762639 4.288488 3.799075 2.533257 1.462697 9 C 4.958345 5.247382 4.454451 3.066826 2.524057 10 C 6.273659 6.671697 5.909452 4.521364 3.889735 11 C 6.751545 7.382593 6.819772 5.467697 4.557650 12 C 8.191737 8.845644 8.267449 6.904519 6.020935 13 C 9.211951 9.718579 8.979790 7.590592 6.907082 14 C 10.540149 11.088428 10.368349 8.979660 8.269542 15 C 10.973245 11.668481 11.086959 9.716800 8.845835 16 C 10.151416 10.971804 10.537119 9.208399 8.190033 17 C 8.760412 9.581305 9.170062 7.855525 6.807055 18 H 8.219158 9.158081 8.898785 7.652239 6.477109 19 H 10.686676 11.599457 11.267482 9.974324 8.872942 20 H 12.048313 12.753985 12.171299 10.799425 9.931920 21 H 11.342310 11.800084 10.989266 9.599655 9.007790 22 H 9.075143 9.430994 8.564200 7.178144 6.681924 23 H 6.183662 6.986033 6.622161 5.349609 4.227128 24 H 7.104016 7.346653 6.429977 5.048624 4.669148 25 H 5.156310 5.151053 4.119647 2.765758 2.764741 26 H 3.989665 4.812226 4.590562 3.456234 2.153216 27 H 3.875391 3.398904 2.140681 1.085949 2.167051 28 H 3.398658 2.157816 1.086979 2.145987 3.417192 29 H 2.158783 1.086530 2.160856 3.406071 3.913345 30 H 1.086885 2.157064 3.400647 3.876436 3.422698 6 7 8 9 10 6 C 0.000000 7 H 1.087742 0.000000 8 C 2.469938 2.657343 0.000000 9 C 3.755286 4.010610 1.353612 0.000000 10 C 4.982631 5.011240 2.516923 1.455032 0.000000 11 C 5.377141 5.124955 3.094954 2.517297 1.353849 12 C 6.809043 6.480990 4.558239 3.891295 2.525876 13 C 7.859541 7.657833 5.470969 4.526158 3.071658 14 C 9.173422 8.903521 6.822483 5.914029 4.459054 15 C 9.582854 9.160963 7.383372 6.674462 5.250615 16 C 8.760323 8.220491 6.750365 6.274299 4.959824 17 C 7.368780 6.847258 5.375559 4.982366 3.755744 18 H 6.845551 6.200768 5.121300 5.008842 4.009285 19 H 9.309293 8.668649 7.469040 7.132340 5.888676 20 H 10.656790 10.212802 8.469555 7.752187 6.321268 21 H 9.997948 9.802145 7.589102 6.564549 5.128728 22 H 7.776352 7.725700 5.317048 4.184844 2.802632 23 H 4.790617 4.359121 2.826408 2.760599 2.102998 24 H 5.878315 6.011584 3.419672 2.145988 1.088258 25 H 4.149734 4.641927 2.101761 1.088488 2.146672 26 H 2.597556 2.315580 1.089525 2.103393 2.760983 27 H 3.403003 4.305603 2.777278 2.795505 4.177210 28 H 3.866717 4.954458 4.676162 5.123252 6.558688 29 H 3.402506 4.298160 5.374949 6.317857 7.749240 30 H 2.150352 2.470287 4.620018 5.887877 7.132682 11 12 13 14 15 11 C 0.000000 12 C 1.463287 0.000000 13 C 2.535076 1.410557 0.000000 14 C 3.800616 2.437804 1.390617 0.000000 15 C 4.289399 2.827196 2.422047 1.398731 0.000000 16 C 3.762754 2.443635 2.789335 2.411885 1.395275 17 C 2.469654 1.408604 2.411465 2.779638 2.415885 18 H 2.656168 2.156221 3.398250 3.867374 3.399130 19 H 4.619794 3.422800 3.876196 3.400420 2.156907 20 H 5.375853 3.913724 3.406016 2.160836 1.086531 21 H 4.677987 3.417612 2.146038 1.086983 2.157692 22 H 2.780082 2.167433 1.085742 2.140033 3.398314 23 H 1.089453 2.153111 3.456978 4.590743 4.811599 24 H 2.102080 2.767642 2.773027 4.127108 5.156919 25 H 3.420586 4.671689 5.055128 6.436660 7.351291 26 H 2.827090 4.227857 5.352338 6.624030 6.986071 27 H 5.311033 6.676661 7.175580 8.561771 9.427020 28 H 7.585233 9.004486 9.598484 10.988115 11.797624 29 H 8.468813 9.931772 10.801085 12.172691 12.754037 30 H 7.471395 8.875835 9.978802 11.271378 11.601853 16 17 18 19 20 16 C 0.000000 17 C 1.393060 0.000000 18 H 2.150093 1.087739 0.000000 19 H 1.086883 2.150391 2.470313 0.000000 20 H 2.158713 3.402487 4.298084 2.490702 0.000000 21 H 3.398454 3.866609 4.954347 4.301515 2.488962 22 H 3.874928 3.402851 4.305613 4.961808 4.291877 23 H 3.988328 2.596223 2.313389 4.648207 5.875918 24 H 5.159912 4.151661 4.641816 6.179349 6.173359 25 H 7.106051 5.879053 6.009881 8.022591 8.406158 26 H 6.182058 4.789028 4.355628 6.787678 8.059278 27 H 9.069386 7.769938 7.717861 9.917580 10.494339 28 H 11.338380 9.993623 9.796600 12.117493 12.874631 29 H 12.047055 10.655457 10.210287 12.659835 13.839354 30 H 10.687799 9.310666 8.668764 11.135061 12.661970 21 22 23 24 25 21 H 0.000000 22 H 2.453897 0.000000 23 H 5.554947 3.841501 0.000000 24 H 4.594925 2.146483 3.062606 0.000000 25 H 6.946493 4.496725 3.814534 2.351962 0.000000 26 H 7.498255 5.417513 2.198286 3.814532 3.062883 27 H 9.081761 6.630695 5.412379 4.486987 2.135927 28 H 11.532279 9.082738 7.495530 6.938070 4.586236 29 H 12.876940 10.498051 8.059470 8.401121 6.167068 30 H 12.122155 9.924091 6.790493 8.021617 6.176392 26 27 28 29 30 26 H 0.000000 27 H 3.839522 0.000000 28 H 5.554476 2.454618 0.000000 29 H 5.876686 4.292515 2.489049 0.000000 30 H 4.649982 4.962274 4.301789 2.490918 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.076263 1.390810 -0.031349 2 6 0 -5.834032 0.219512 -0.002220 3 6 0 -5.182961 -1.018163 0.028290 4 6 0 -3.793971 -1.085834 0.029341 5 6 0 -3.010354 0.086307 -0.000668 6 6 0 -3.684874 1.322630 -0.030284 7 1 0 -3.101150 2.240192 -0.053255 8 6 0 -1.547659 0.084842 -0.002222 9 6 0 -0.728626 -0.992810 0.008541 10 6 0 0.726406 -0.993782 0.008005 11 6 0 1.547294 0.082764 -0.001987 12 6 0 3.010580 0.084407 -0.002456 13 6 0 3.796328 -1.086510 -0.037412 14 6 0 5.185199 -1.016914 -0.034287 15 6 0 5.834448 0.221468 0.002249 16 6 0 5.074939 1.391468 0.034478 17 6 0 3.683649 1.321339 0.031342 18 1 0 3.098639 2.238011 0.056882 19 1 0 5.565895 2.360759 0.061915 20 1 0 6.919847 0.271012 0.003880 21 1 0 5.767683 -1.934226 -0.062247 22 1 0 3.317035 -2.060161 -0.070868 23 1 0 1.099317 1.075847 -0.005209 24 1 0 1.173794 -1.985745 0.020618 25 1 0 -1.178167 -1.984086 0.018107 26 1 0 -1.098945 1.077590 -0.015277 27 1 0 -3.312466 -2.058861 0.054947 28 1 0 -5.764030 -1.936488 0.051954 29 1 0 -6.919505 0.267430 -0.002734 30 1 0 -5.568553 2.359529 -0.054874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3535492 0.1525814 0.1433024 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.0882255275 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000011 -0.000088 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111008430 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002179 -0.000000250 -0.000018938 2 6 0.000015632 -0.000000517 0.000042618 3 6 -0.000051165 -0.000003426 0.000010137 4 6 0.000002606 -0.000001763 -0.000036256 5 6 -0.000005612 0.000002999 0.000026818 6 6 0.000007166 0.000008974 -0.000014863 7 1 0.000003688 0.000001176 -0.000003145 8 6 0.000127395 -0.000078978 -0.000002631 9 6 -0.000185248 0.000003510 -0.000053115 10 6 0.000153501 0.000056639 -0.000392405 11 6 0.000159091 0.000194718 0.000203111 12 6 -0.000010533 -0.000126440 0.000232797 13 6 -0.000291317 0.000023852 0.000026763 14 6 0.000018399 -0.000005521 -0.000074072 15 6 0.000063016 -0.000008569 -0.000003236 16 6 -0.000051145 0.000015320 -0.000041191 17 6 -0.000059698 0.000017329 -0.000063429 18 1 0.000002305 -0.000000969 -0.000021822 19 1 -0.000023586 -0.000003470 0.000007081 20 1 0.000010396 0.000002012 0.000013957 21 1 -0.000004159 0.000005408 0.000021960 22 1 -0.000093291 0.000028456 0.000216829 23 1 -0.000093638 -0.000058540 -0.000048235 24 1 0.000268705 -0.000141449 -0.000007960 25 1 0.000003803 0.000063229 0.000011231 26 1 0.000013078 0.000005991 -0.000051604 27 1 0.000004334 -0.000002741 0.000000705 28 1 -0.000003616 0.000000740 0.000010005 29 1 0.000009893 0.000002530 0.000011547 30 1 0.000007821 -0.000000250 -0.000002658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392405 RMS 0.000088442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558083 RMS 0.000113197 Search for a saddle point. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00198 0.00173 0.01271 0.01754 0.01756 Eigenvalues --- 0.01992 0.01996 0.01998 0.02047 0.02067 Eigenvalues --- 0.02083 0.02086 0.02117 0.02126 0.02129 Eigenvalues --- 0.02132 0.02133 0.02133 0.02146 0.02147 Eigenvalues --- 0.02162 0.02164 0.02167 0.02168 0.02522 Eigenvalues --- 0.02685 0.03815 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16052 Eigenvalues --- 0.16523 0.21997 0.22000 0.22000 0.22000 Eigenvalues --- 0.22002 0.22011 0.22353 0.23472 0.23504 Eigenvalues --- 0.25029 0.25289 0.28218 0.34735 0.34859 Eigenvalues --- 0.34866 0.35076 0.35076 0.35144 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35273 0.35281 0.36736 0.36835 0.41106 Eigenvalues --- 0.41127 0.41641 0.41651 0.44499 0.44850 Eigenvalues --- 0.44867 0.45287 0.45303 0.46349 0.46362 Eigenvalues --- 0.47005 0.47011 0.54157 0.56047 Eigenvectors required to have negative eigenvalues: D33 D35 D34 D36 D41 1 0.49197 0.44970 0.44680 0.40452 0.15383 D42 D27 D25 D32 D40 1 0.15232 0.14114 0.14070 0.12066 0.11920 RFO step: Lambda0=3.527337899D-07 Lambda=-1.33890770D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02132233 RMS(Int)= 0.00012491 Iteration 2 RMS(Cart)= 0.00020434 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 0.00004 0.00000 0.00010 0.00010 2.63693 R2 2.63250 0.00001 0.00000 0.00003 0.00003 2.63253 R3 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R4 2.64336 -0.00004 0.00000 -0.00012 -0.00012 2.64324 R5 2.05324 -0.00000 0.00000 -0.00001 -0.00001 2.05324 R6 2.62792 0.00003 0.00000 0.00009 0.00009 2.62801 R7 2.05409 0.00001 0.00000 0.00004 0.00004 2.05413 R8 2.66503 -0.00000 0.00000 0.00004 0.00004 2.66507 R9 2.05215 0.00000 0.00000 -0.00002 -0.00002 2.05212 R10 2.66200 -0.00001 0.00000 -0.00003 -0.00003 2.66197 R11 2.76410 0.00002 0.00000 0.00016 0.00016 2.76425 R12 2.05553 0.00000 0.00000 0.00001 0.00001 2.05554 R13 2.55796 -0.00012 0.00000 -0.00021 -0.00021 2.55774 R14 2.05890 0.00005 0.00000 0.00011 0.00011 2.05901 R15 2.74961 -0.00000 0.00000 0.00019 0.00019 2.74980 R16 2.05694 0.00001 0.00000 -0.00004 -0.00004 2.05691 R17 2.55840 -0.00048 0.00000 -0.00093 -0.00093 2.55748 R18 2.05651 0.00023 0.00000 0.00063 0.00063 2.05714 R19 2.76521 -0.00054 0.00000 -0.00150 -0.00150 2.76371 R20 2.05877 0.00011 0.00000 0.00028 0.00028 2.05905 R21 2.66557 -0.00033 0.00000 -0.00076 -0.00076 2.66480 R22 2.66188 0.00006 0.00000 0.00012 0.00012 2.66199 R23 2.62789 0.00006 0.00000 0.00011 0.00011 2.62799 R24 2.05176 0.00020 0.00000 0.00055 0.00055 2.05231 R25 2.64322 0.00006 0.00000 0.00013 0.00013 2.64335 R26 2.05410 0.00000 0.00000 0.00002 0.00002 2.05412 R27 2.63669 0.00012 0.00000 0.00029 0.00029 2.63698 R28 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05324 R29 2.63250 0.00000 0.00000 0.00002 0.00002 2.63252 R30 2.05391 -0.00000 0.00000 -0.00001 -0.00001 2.05390 R31 2.05553 0.00001 0.00000 0.00002 0.00002 2.05555 A1 2.09592 0.00001 0.00000 0.00009 0.00009 2.09600 A2 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A3 2.08982 -0.00001 0.00000 -0.00009 -0.00009 2.08973 A4 2.08337 -0.00001 0.00000 -0.00005 -0.00005 2.08332 A5 2.10077 0.00002 0.00000 0.00015 0.00015 2.10092 A6 2.09905 -0.00001 0.00000 -0.00010 -0.00010 2.09895 A7 2.10362 -0.00001 0.00000 -0.00005 -0.00005 2.10357 A8 2.09345 0.00000 0.00000 -0.00002 -0.00002 2.09343 A9 2.08611 0.00001 0.00000 0.00006 0.00006 2.08618 A10 2.11126 0.00002 0.00000 0.00012 0.00012 2.11138 A11 2.07886 -0.00001 0.00000 -0.00015 -0.00015 2.07871 A12 2.09307 -0.00001 0.00000 0.00003 0.00003 2.09309 A13 2.05312 -0.00000 0.00000 -0.00009 -0.00009 2.05303 A14 2.15897 -0.00000 0.00000 0.00019 0.00019 2.15916 A15 2.07110 0.00001 0.00000 -0.00010 -0.00010 2.07100 A16 2.11909 -0.00001 0.00000 -0.00002 -0.00002 2.11907 A17 2.08828 0.00001 0.00000 0.00005 0.00005 2.08833 A18 2.07582 0.00000 0.00000 -0.00003 -0.00003 2.07579 A19 2.22164 -0.00002 0.00000 0.00004 0.00004 2.22169 A20 1.99428 0.00003 0.00000 -0.00008 -0.00008 1.99420 A21 2.06726 -0.00001 0.00000 0.00004 0.00004 2.06729 A22 2.22132 -0.00011 0.00000 0.00005 0.00005 2.22136 A23 2.06600 0.00005 0.00000 0.00005 0.00005 2.06604 A24 1.99587 0.00005 0.00000 -0.00010 -0.00010 1.99578 A25 2.22158 -0.00017 0.00000 -0.00028 -0.00028 2.22130 A26 1.99512 0.00023 0.00000 0.00097 0.00097 1.99610 A27 2.06648 -0.00006 0.00000 -0.00068 -0.00068 2.06579 A28 2.22337 -0.00056 0.00000 -0.00243 -0.00244 2.22093 A29 2.06637 0.00028 0.00000 0.00145 0.00145 2.06782 A30 1.99344 0.00028 0.00000 0.00100 0.00100 1.99444 A31 2.16051 -0.00054 0.00000 -0.00197 -0.00197 2.15854 A32 2.07009 0.00033 0.00000 0.00122 0.00122 2.07131 A33 2.05258 0.00021 0.00000 0.00075 0.00075 2.05333 A34 2.11151 -0.00006 0.00000 -0.00031 -0.00031 2.11120 A35 2.09355 -0.00010 0.00000 -0.00059 -0.00059 2.09296 A36 2.07812 0.00016 0.00000 0.00090 0.00090 2.07902 A37 2.10361 -0.00001 0.00000 -0.00000 -0.00000 2.10360 A38 2.08622 -0.00002 0.00000 -0.00014 -0.00014 2.08608 A39 2.09335 0.00003 0.00000 0.00015 0.00015 2.09350 A40 2.08329 0.00000 0.00000 0.00008 0.00008 2.08336 A41 2.09913 -0.00002 0.00000 -0.00017 -0.00017 2.09896 A42 2.10076 0.00002 0.00000 0.00010 0.00010 2.10086 A43 2.09600 -0.00004 0.00000 -0.00006 -0.00007 2.09593 A44 2.09731 0.00004 0.00000 0.00021 0.00021 2.09751 A45 2.08988 -0.00001 0.00000 -0.00014 -0.00014 2.08974 A46 2.11938 -0.00011 0.00000 -0.00044 -0.00044 2.11894 A47 2.07556 0.00008 0.00000 0.00036 0.00036 2.07592 A48 2.08824 0.00003 0.00000 0.00008 0.00008 2.08833 D1 0.00030 0.00000 0.00000 -0.00016 -0.00016 0.00014 D2 3.14139 -0.00000 0.00000 0.00011 0.00011 3.14150 D3 -3.14121 0.00000 0.00000 -0.00022 -0.00022 -3.14143 D4 -0.00012 -0.00000 0.00000 0.00005 0.00005 -0.00007 D5 0.00040 -0.00000 0.00000 -0.00026 -0.00026 0.00015 D6 3.14143 0.00000 0.00000 0.00010 0.00010 3.14152 D7 -3.14127 -0.00000 0.00000 -0.00020 -0.00020 -3.14147 D8 -0.00025 0.00000 0.00000 0.00016 0.00016 -0.00009 D9 -0.00030 0.00000 0.00000 0.00021 0.00021 -0.00009 D10 3.14071 -0.00000 0.00000 0.00052 0.00052 3.14123 D11 -3.14140 0.00000 0.00000 -0.00006 -0.00006 -3.14146 D12 -0.00038 0.00000 0.00000 0.00025 0.00025 -0.00013 D13 -0.00039 -0.00000 0.00000 0.00016 0.00016 -0.00024 D14 3.13990 0.00000 0.00000 0.00098 0.00098 3.14088 D15 -3.14141 -0.00000 0.00000 -0.00015 -0.00015 -3.14156 D16 -0.00112 0.00000 0.00000 0.00068 0.00068 -0.00044 D17 0.00106 0.00000 0.00000 -0.00056 -0.00056 0.00050 D18 -3.14086 0.00000 0.00000 -0.00043 -0.00043 -3.14129 D19 -3.13922 -0.00000 0.00000 -0.00139 -0.00139 -3.14061 D20 0.00204 -0.00000 0.00000 -0.00126 -0.00126 0.00078 D21 -0.00107 -0.00000 0.00000 0.00061 0.00061 -0.00046 D22 3.14109 -0.00000 0.00000 0.00026 0.00026 3.14135 D23 3.14083 0.00000 0.00000 0.00049 0.00049 3.14132 D24 -0.00020 -0.00000 0.00000 0.00014 0.00014 -0.00006 D25 0.01407 -0.00002 0.00000 -0.01075 -0.01075 0.00332 D26 -3.12939 -0.00001 0.00000 -0.00950 -0.00950 -3.13888 D27 -3.12785 -0.00002 0.00000 -0.01062 -0.01062 -3.13847 D28 0.01188 -0.00001 0.00000 -0.00937 -0.00937 0.00251 D29 -3.14072 0.00000 0.00000 -0.00011 -0.00011 -3.14083 D30 0.00170 -0.00000 0.00000 -0.00037 -0.00037 0.00133 D31 0.00281 -0.00001 0.00000 -0.00141 -0.00141 0.00140 D32 -3.13797 -0.00001 0.00000 -0.00167 -0.00167 -3.13963 D33 0.00128 0.00002 0.00000 0.00303 0.00303 0.00430 D34 3.13898 0.00007 0.00000 0.00657 0.00657 -3.13764 D35 -3.14111 0.00002 0.00000 0.00328 0.00328 -3.13783 D36 -0.00340 0.00008 0.00000 0.00682 0.00682 0.00341 D37 3.14151 0.00003 0.00000 0.00156 0.00156 -3.14011 D38 0.00578 -0.00003 0.00000 -0.00357 -0.00357 0.00222 D39 0.00395 -0.00003 0.00000 -0.00211 -0.00211 0.00184 D40 -3.13178 -0.00009 0.00000 -0.00723 -0.00723 -3.13901 D41 0.03865 -0.00007 0.00000 -0.03131 -0.03131 0.00735 D42 -3.10504 -0.00005 0.00000 -0.02934 -0.02934 -3.13438 D43 -3.10860 -0.00002 0.00000 -0.02636 -0.02636 -3.13496 D44 0.03090 0.00001 0.00000 -0.02439 -0.02439 0.00651 D45 -3.14029 0.00001 0.00000 -0.00034 -0.00035 -3.14063 D46 0.00509 -0.00000 0.00000 -0.00294 -0.00294 0.00214 D47 0.00338 -0.00001 0.00000 -0.00230 -0.00230 0.00109 D48 -3.13442 -0.00003 0.00000 -0.00490 -0.00489 -3.13932 D49 3.14017 -0.00001 0.00000 0.00051 0.00051 3.14067 D50 0.00012 -0.00001 0.00000 -0.00045 -0.00046 -0.00034 D51 -0.00339 0.00001 0.00000 0.00235 0.00235 -0.00104 D52 3.13974 0.00001 0.00000 0.00139 0.00139 3.14113 D53 -0.00126 0.00000 0.00000 0.00078 0.00078 -0.00048 D54 -3.14101 -0.00000 0.00000 -0.00051 -0.00051 -3.14152 D55 3.13658 0.00002 0.00000 0.00336 0.00336 3.13994 D56 -0.00317 0.00001 0.00000 0.00206 0.00206 -0.00111 D57 -0.00099 0.00001 0.00000 0.00077 0.00077 -0.00022 D58 -3.14088 -0.00000 0.00000 -0.00047 -0.00047 -3.14135 D59 3.13876 0.00001 0.00000 0.00206 0.00206 3.14082 D60 -0.00113 0.00000 0.00000 0.00082 0.00082 -0.00031 D61 0.00099 -0.00001 0.00000 -0.00072 -0.00072 0.00027 D62 -3.14039 -0.00000 0.00000 -0.00085 -0.00085 -3.14124 D63 3.14088 0.00000 0.00000 0.00052 0.00052 3.14140 D64 -0.00050 0.00000 0.00000 0.00039 0.00039 -0.00011 D65 0.00126 -0.00000 0.00000 -0.00088 -0.00088 0.00038 D66 3.14130 -0.00000 0.00000 0.00009 0.00009 3.14139 D67 -3.14055 -0.00000 0.00000 -0.00074 -0.00074 -3.14129 D68 -0.00051 -0.00000 0.00000 0.00023 0.00022 -0.00028 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.096732 0.001800 NO RMS Displacement 0.021329 0.001200 NO Predicted change in Energy=-6.542634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082533 -0.010587 0.172552 2 6 0 0.009285 -0.000476 1.564896 3 6 0 1.270782 0.009648 2.169051 4 6 0 2.425302 0.009569 1.393755 5 6 0 2.353740 -0.000959 -0.014683 6 6 0 1.074201 -0.010718 -0.603738 7 1 0 0.994300 -0.018698 -1.688517 8 6 0 3.527781 -0.002020 -0.887236 9 6 0 4.828276 0.002950 -0.512207 10 6 0 5.995893 0.002777 -1.380582 11 6 0 6.010825 0.002247 -2.733858 12 6 0 7.184670 0.000349 -3.606196 13 6 0 8.512197 -0.009869 -3.130698 14 6 0 9.587901 -0.010013 -4.012079 15 6 0 9.373883 -0.000555 -5.394375 16 6 0 8.067412 0.008798 -5.884543 17 6 0 6.990108 0.009001 -5.001335 18 1 0 5.974637 0.016518 -5.391159 19 1 0 7.885938 0.015878 -6.956138 20 1 0 10.217514 -0.000934 -6.079086 21 1 0 10.601672 -0.018069 -3.619962 22 1 0 8.704683 -0.018888 -2.061895 23 1 0 5.058852 0.004025 -3.263926 24 1 0 6.948056 0.003468 -0.852934 25 1 0 5.059946 0.007130 0.551313 26 1 0 3.294548 -0.008086 -1.951546 27 1 0 3.392720 0.018216 1.886994 28 1 0 1.353273 0.017911 3.252883 29 1 0 -0.889921 -0.000245 2.174790 30 1 0 -1.056028 -0.018369 -0.310708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395406 0.000000 3 C 2.412028 1.398743 0.000000 4 C 2.789441 2.422092 1.390683 0.000000 5 C 2.443476 2.826931 2.437541 1.410294 0.000000 6 C 1.393075 2.416014 2.779823 2.411610 1.408652 7 H 2.150165 3.399307 3.867567 3.398376 2.156411 8 C 3.762657 4.288680 3.799352 2.533479 1.462779 9 C 4.958338 5.247575 4.454768 3.067086 2.524059 10 C 6.273728 6.671982 5.909875 4.521738 3.889856 11 C 6.751029 7.382262 6.819573 5.467469 4.557214 12 C 8.190927 8.844566 8.266053 6.902983 6.019705 13 C 9.207651 9.713301 8.973618 7.584283 6.901900 14 C 10.537003 11.083891 10.362492 8.973642 8.265129 15 C 10.973357 11.667354 11.084483 9.713989 8.844405 16 C 10.154328 10.973953 10.538243 9.209073 8.191545 17 C 8.763089 9.583703 9.171975 7.857139 6.809017 18 H 8.224653 9.163647 8.904105 7.657212 6.482107 19 H 10.691840 11.603877 11.270732 9.976938 8.876334 20 H 12.048819 12.752977 12.168644 10.796390 9.930556 21 H 11.337347 11.793292 10.980844 9.591201 9.001484 22 H 9.066862 9.421460 8.553631 7.167493 6.672772 23 H 6.184127 6.986822 6.623198 5.350665 4.227912 24 H 7.104998 7.347956 6.431475 5.050045 4.670163 25 H 5.156439 5.151368 4.120054 2.766056 2.764773 26 H 3.989545 4.812315 4.590780 3.456434 2.153279 27 H 3.875245 3.398783 2.140619 1.085936 2.167076 28 H 3.398646 2.157763 1.086998 2.146083 3.417349 29 H 2.158921 1.086527 2.160733 3.405996 3.913454 30 H 1.086873 2.157106 3.400594 3.876291 3.422638 6 7 8 9 10 6 C 0.000000 7 H 1.087747 0.000000 8 C 2.469919 2.657226 0.000000 9 C 3.755215 4.010429 1.353499 0.000000 10 C 4.982642 5.011109 2.516941 1.455131 0.000000 11 C 5.376601 5.124324 3.094437 2.516775 1.353358 12 C 6.808282 6.480627 4.556927 3.889134 2.523203 13 C 7.855528 7.654981 5.466039 4.519727 3.065102 14 C 9.170599 8.902190 6.818340 5.907902 4.452804 15 C 9.583059 9.162484 7.381816 6.670691 5.246080 16 C 8.763121 8.224129 6.751403 6.273279 4.957508 17 C 7.371377 6.850200 5.377140 4.982552 3.754777 18 H 6.850870 6.206010 5.125697 5.011836 4.010657 19 H 9.314154 8.674312 7.471641 7.132581 5.887212 20 H 10.657379 10.214944 8.468048 7.748164 6.316490 21 H 9.993516 9.799595 7.583401 6.556728 5.121372 22 H 7.768561 7.719418 5.308524 4.174751 2.793241 23 H 4.791061 4.359244 2.827166 2.761363 2.103576 24 H 5.879155 6.012145 3.420451 2.146989 1.088589 25 H 4.149774 4.641873 2.101676 1.088469 2.146680 26 H 2.597409 2.315261 1.089582 2.103364 2.761048 27 H 3.402956 4.305584 2.777589 2.795929 4.177775 28 H 3.866810 4.954557 4.676480 5.123648 6.559203 29 H 3.402660 4.298344 5.375137 6.318048 7.749523 30 H 2.150302 2.470264 4.619952 5.887791 7.132648 11 12 13 14 15 11 C 0.000000 12 C 1.462494 0.000000 13 C 2.532684 1.410153 0.000000 14 C 3.798614 2.437287 1.390673 0.000000 15 C 4.288183 2.826701 2.422153 1.398798 0.000000 16 C 3.762500 2.443393 2.789596 2.412129 1.395428 17 C 2.469917 1.408667 2.411720 2.779842 2.415979 18 H 2.657586 2.156510 3.398469 3.867589 3.399290 19 H 4.619944 3.422592 3.876449 3.400711 2.157164 20 H 5.374644 3.913226 3.406051 2.160790 1.086529 21 H 4.675624 3.417079 2.146008 1.086992 2.157850 22 H 2.776481 2.166950 1.086034 2.140880 3.399056 23 H 1.089601 2.153199 3.455942 4.590449 4.812309 24 H 2.101494 2.763412 2.763137 4.116936 5.148722 25 H 3.420021 4.668980 5.047329 6.428625 7.345837 26 H 2.826709 4.227409 5.349231 6.622092 6.986519 27 H 5.311026 6.674903 7.168477 8.554538 9.423003 28 H 7.585124 9.002914 9.591719 10.981327 11.794303 29 H 8.468478 9.930700 10.795745 12.168081 12.752957 30 H 7.470776 8.875229 9.975136 11.269137 11.602888 16 17 18 19 20 16 C 0.000000 17 C 1.393069 0.000000 18 H 2.150161 1.087750 0.000000 19 H 1.086876 2.150306 2.470269 0.000000 20 H 2.158908 3.402617 4.298320 2.491135 0.000000 21 H 3.398753 3.866823 4.954572 4.301911 2.489009 22 H 3.875502 3.403065 4.305624 4.962375 4.292645 23 H 3.989873 2.597761 2.316018 4.650267 5.876814 24 H 5.154617 4.148618 4.641466 6.174859 6.164580 25 H 7.103879 5.878557 6.012465 8.021729 8.400165 26 H 6.184576 4.791521 4.360553 6.791714 8.060032 27 H 9.069157 7.771123 7.722552 9.919173 10.489834 28 H 11.338972 9.995303 9.801861 12.120224 12.870928 29 H 12.049346 10.657940 10.215969 12.664509 13.838410 30 H 10.691376 9.313593 8.674241 11.140990 12.663619 21 22 23 24 25 21 H 0.000000 22 H 2.454819 0.000000 23 H 5.554287 3.838944 0.000000 24 H 4.583210 2.132563 3.063001 0.000000 25 H 6.936202 4.484824 3.815241 2.353058 0.000000 26 H 7.495183 5.411271 2.198922 3.815128 3.062869 27 H 9.071762 6.619067 5.413702 4.488634 2.136307 28 H 11.522593 9.071463 7.496686 6.939707 4.586722 29 H 12.869971 10.488387 8.060245 8.402440 6.167386 30 H 12.118297 9.916558 6.790711 8.022458 6.176477 26 27 28 29 30 26 H 0.000000 27 H 3.839885 0.000000 28 H 5.554755 2.454587 0.000000 29 H 5.876775 4.292339 2.488882 0.000000 30 H 4.649727 4.962115 4.301771 2.491108 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.076911 1.389581 -0.009568 2 6 0 -5.833792 0.217317 -0.000303 3 6 0 -5.181718 -1.020098 0.008924 4 6 0 -3.792624 -1.086554 0.008792 5 6 0 -3.009887 0.086543 -0.000891 6 6 0 -3.685447 1.322601 -0.009753 7 1 0 -3.102474 2.240906 -0.017072 8 6 0 -1.547108 0.086501 -0.001958 9 6 0 -0.727056 -0.990279 0.002230 10 6 0 0.728075 -0.989844 0.002052 11 6 0 1.547326 0.087378 0.002297 12 6 0 3.009818 0.087280 0.000394 13 6 0 3.791634 -1.086250 -0.010676 14 6 0 5.180755 -1.020547 -0.010778 15 6 0 5.833563 0.216534 -0.000428 16 6 0 5.077398 1.389278 0.009777 17 6 0 3.685903 1.323064 0.009937 18 1 0 3.103436 2.241685 0.018121 19 1 0 5.570984 2.357582 0.017554 20 1 0 6.919104 0.262829 -0.000777 21 1 0 5.760490 -1.939993 -0.019501 22 1 0 3.308552 -2.058879 -0.020397 23 1 0 1.099480 1.080684 0.004796 24 1 0 1.177517 -1.981322 0.002024 25 1 0 -1.175538 -1.982053 0.005695 26 1 0 -1.099409 1.079842 -0.007307 27 1 0 -3.310412 -2.059521 0.016733 28 1 0 -5.762047 -1.939188 0.016524 29 1 0 -6.919305 0.264222 -0.000033 30 1 0 -5.569953 2.358164 -0.016648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3556375 0.1526315 0.1433446 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1950277576 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000002 0.000040 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111014080 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001755 0.000001956 -0.000001753 2 6 -0.000005579 0.000000887 -0.000012814 3 6 0.000004331 0.000006773 -0.000003784 4 6 0.000013879 0.000004287 -0.000025918 5 6 0.000011537 0.000009136 0.000032426 6 6 -0.000014643 -0.000016317 0.000003863 7 1 -0.000004861 -0.000000801 0.000002297 8 6 0.000005232 -0.000013852 -0.000037223 9 6 0.000032226 0.000025638 0.000024126 10 6 -0.000040243 -0.000037913 0.000171178 11 6 -0.000128711 -0.000014696 -0.000068190 12 6 0.000031635 0.000014217 -0.000084055 13 6 0.000082200 -0.000020991 -0.000004217 14 6 0.000014631 -0.000017865 -0.000009681 15 6 -0.000010060 0.000001990 0.000015980 16 6 0.000012474 -0.000011381 0.000015687 17 6 0.000032221 0.000033781 -0.000001219 18 1 0.000001486 0.000000363 0.000010382 19 1 0.000006087 -0.000001674 -0.000001754 20 1 -0.000000214 0.000004109 0.000002321 21 1 0.000005803 0.000000637 -0.000010577 22 1 0.000019316 0.000032593 -0.000073920 23 1 -0.000020981 -0.000002324 0.000047668 24 1 -0.000079857 -0.000016620 0.000001720 25 1 -0.000009332 0.000023081 0.000037501 26 1 0.000021946 0.000007580 -0.000015951 27 1 0.000021827 -0.000010396 -0.000003358 28 1 0.000005814 -0.000001163 -0.000005026 29 1 -0.000003080 -0.000002053 -0.000004250 30 1 -0.000003330 0.000001019 -0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171178 RMS 0.000033322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241066 RMS 0.000043765 Search for a saddle point. Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00167 0.00083 0.01271 0.01754 0.01757 Eigenvalues --- 0.01992 0.01997 0.02001 0.02047 0.02067 Eigenvalues --- 0.02083 0.02086 0.02118 0.02126 0.02130 Eigenvalues --- 0.02132 0.02133 0.02134 0.02147 0.02147 Eigenvalues --- 0.02161 0.02164 0.02167 0.02168 0.02521 Eigenvalues --- 0.02684 0.03778 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16046 Eigenvalues --- 0.16517 0.21997 0.22000 0.22000 0.22000 Eigenvalues --- 0.22002 0.22014 0.22360 0.23474 0.23508 Eigenvalues --- 0.25020 0.25226 0.27485 0.34735 0.34858 Eigenvalues --- 0.34869 0.35076 0.35076 0.35101 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35273 0.35283 0.36744 0.36849 0.41108 Eigenvalues --- 0.41129 0.41642 0.41650 0.43992 0.44850 Eigenvalues --- 0.44864 0.45287 0.45295 0.46349 0.46361 Eigenvalues --- 0.47005 0.47011 0.54164 0.55728 Eigenvectors required to have negative eigenvalues: D33 D34 D35 D36 D41 1 0.49146 0.45060 0.44834 0.40748 0.14587 D42 D25 D27 D32 D40 1 0.14400 0.14066 0.13924 0.12382 0.11780 RFO step: Lambda0=3.771802285D-07 Lambda=-2.01798665D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01540733 RMS(Int)= 0.00006512 Iteration 2 RMS(Cart)= 0.00010849 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63693 -0.00001 0.00000 -0.00001 -0.00001 2.63692 R2 2.63253 -0.00001 0.00000 -0.00003 -0.00003 2.63250 R3 2.05389 0.00000 0.00000 0.00001 0.00001 2.05391 R4 2.64324 0.00002 0.00000 0.00005 0.00005 2.64329 R5 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R6 2.62801 -0.00000 0.00000 0.00000 0.00000 2.62801 R7 2.05413 -0.00000 0.00000 -0.00002 -0.00002 2.05411 R8 2.66507 -0.00004 0.00000 -0.00014 -0.00014 2.66493 R9 2.05212 0.00002 0.00000 0.00007 0.00007 2.05219 R10 2.66197 0.00002 0.00000 0.00006 0.00006 2.66202 R11 2.76425 -0.00003 0.00000 -0.00012 -0.00012 2.76413 R12 2.05554 -0.00000 0.00000 -0.00001 -0.00001 2.05554 R13 2.55774 -0.00003 0.00000 -0.00004 -0.00004 2.55770 R14 2.05901 0.00001 0.00000 -0.00002 -0.00002 2.05900 R15 2.74980 -0.00007 0.00000 0.00001 0.00001 2.74981 R16 2.05691 0.00003 0.00000 0.00011 0.00011 2.05702 R17 2.55748 0.00016 0.00000 0.00046 0.00046 2.55794 R18 2.05714 -0.00007 0.00000 -0.00031 -0.00031 2.05682 R19 2.76371 0.00024 0.00000 0.00092 0.00092 2.76464 R20 2.05905 -0.00000 0.00000 -0.00008 -0.00008 2.05897 R21 2.66480 0.00011 0.00000 0.00037 0.00037 2.66517 R22 2.66199 -0.00000 0.00000 0.00001 0.00001 2.66200 R23 2.62799 0.00001 0.00000 0.00004 0.00004 2.62803 R24 2.05231 -0.00007 0.00000 -0.00028 -0.00028 2.05202 R25 2.64335 -0.00004 0.00000 -0.00015 -0.00015 2.64320 R26 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R27 2.63698 -0.00003 0.00000 -0.00009 -0.00009 2.63688 R28 2.05324 -0.00000 0.00000 -0.00001 -0.00001 2.05323 R29 2.63252 0.00000 0.00000 0.00001 0.00001 2.63253 R30 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R31 2.05555 -0.00001 0.00000 -0.00002 -0.00002 2.05553 A1 2.09600 -0.00001 0.00000 -0.00006 -0.00006 2.09594 A2 2.09745 0.00001 0.00000 0.00003 0.00003 2.09749 A3 2.08973 0.00001 0.00000 0.00003 0.00003 2.08976 A4 2.08332 0.00000 0.00000 0.00002 0.00002 2.08334 A5 2.10092 -0.00001 0.00000 -0.00005 -0.00005 2.10087 A6 2.09895 0.00000 0.00000 0.00003 0.00003 2.09898 A7 2.10357 0.00000 0.00000 0.00003 0.00003 2.10361 A8 2.09343 0.00000 0.00000 0.00004 0.00004 2.09347 A9 2.08618 -0.00001 0.00000 -0.00007 -0.00007 2.08610 A10 2.11138 -0.00001 0.00000 -0.00009 -0.00009 2.11129 A11 2.07871 0.00002 0.00000 0.00014 0.00014 2.07885 A12 2.09309 -0.00001 0.00000 -0.00005 -0.00005 2.09304 A13 2.05303 0.00002 0.00000 0.00010 0.00010 2.05313 A14 2.15916 -0.00005 0.00000 -0.00026 -0.00026 2.15890 A15 2.07100 0.00003 0.00000 0.00016 0.00016 2.07116 A16 2.11907 -0.00000 0.00000 -0.00001 -0.00001 2.11906 A17 2.08833 -0.00000 0.00000 -0.00004 -0.00004 2.08829 A18 2.07579 0.00001 0.00000 0.00005 0.00005 2.07584 A19 2.22169 -0.00003 0.00000 -0.00020 -0.00020 2.22149 A20 1.99420 0.00004 0.00000 0.00017 0.00017 1.99437 A21 2.06729 -0.00001 0.00000 0.00003 0.00003 2.06732 A22 2.22136 -0.00014 0.00000 -0.00047 -0.00047 2.22089 A23 2.06604 0.00005 0.00000 0.00003 0.00003 2.06607 A24 1.99578 0.00009 0.00000 0.00044 0.00044 1.99622 A25 2.22130 -0.00011 0.00000 -0.00033 -0.00033 2.22096 A26 1.99610 0.00002 0.00000 -0.00018 -0.00018 1.99592 A27 2.06579 0.00010 0.00000 0.00051 0.00051 2.06630 A28 2.22093 0.00018 0.00000 0.00124 0.00124 2.22217 A29 2.06782 -0.00014 0.00000 -0.00094 -0.00094 2.06688 A30 1.99444 -0.00004 0.00000 -0.00030 -0.00030 1.99414 A31 2.15854 0.00016 0.00000 0.00094 0.00094 2.15948 A32 2.07131 -0.00007 0.00000 -0.00044 -0.00044 2.07087 A33 2.05333 -0.00009 0.00000 -0.00050 -0.00050 2.05284 A34 2.11120 0.00003 0.00000 0.00026 0.00026 2.11146 A35 2.09296 0.00002 0.00000 0.00020 0.00020 2.09316 A36 2.07902 -0.00005 0.00000 -0.00046 -0.00046 2.07856 A37 2.10360 -0.00000 0.00000 -0.00002 -0.00002 2.10359 A38 2.08608 0.00001 0.00000 0.00012 0.00012 2.08620 A39 2.09350 -0.00001 0.00000 -0.00010 -0.00010 2.09340 A40 2.08336 -0.00000 0.00000 -0.00008 -0.00008 2.08328 A41 2.09896 -0.00000 0.00000 0.00001 0.00001 2.09897 A42 2.10086 0.00000 0.00000 0.00007 0.00007 2.10093 A43 2.09593 0.00002 0.00000 0.00008 0.00008 2.09601 A44 2.09751 -0.00002 0.00000 -0.00009 -0.00009 2.09742 A45 2.08974 -0.00000 0.00000 0.00001 0.00001 2.08975 A46 2.11894 0.00004 0.00000 0.00025 0.00025 2.11919 A47 2.07592 -0.00003 0.00000 -0.00021 -0.00021 2.07571 A48 2.08833 -0.00001 0.00000 -0.00004 -0.00004 2.08828 D1 0.00014 -0.00000 0.00000 -0.00018 -0.00018 -0.00004 D2 3.14150 0.00000 0.00000 0.00021 0.00021 -3.14148 D3 -3.14143 -0.00000 0.00000 -0.00024 -0.00024 3.14151 D4 -0.00007 0.00000 0.00000 0.00014 0.00014 0.00007 D5 0.00015 -0.00000 0.00000 -0.00032 -0.00032 -0.00018 D6 3.14152 -0.00000 0.00000 0.00007 0.00007 3.14159 D7 -3.14147 -0.00000 0.00000 -0.00026 -0.00026 3.14146 D8 -0.00009 0.00000 0.00000 0.00013 0.00013 0.00004 D9 -0.00009 0.00000 0.00000 0.00017 0.00017 0.00008 D10 3.14123 0.00000 0.00000 0.00061 0.00061 -3.14135 D11 -3.14146 -0.00000 0.00000 -0.00022 -0.00022 3.14151 D12 -0.00013 0.00000 0.00000 0.00022 0.00022 0.00009 D13 -0.00024 0.00000 0.00000 0.00034 0.00034 0.00011 D14 3.14088 0.00000 0.00000 0.00106 0.00106 -3.14124 D15 -3.14156 -0.00000 0.00000 -0.00009 -0.00009 3.14153 D16 -0.00044 0.00000 0.00000 0.00062 0.00062 0.00018 D17 0.00050 -0.00000 0.00000 -0.00081 -0.00081 -0.00031 D18 -3.14129 -0.00000 0.00000 -0.00041 -0.00041 3.14149 D19 -3.14061 -0.00001 0.00000 -0.00154 -0.00154 3.14103 D20 0.00078 -0.00000 0.00000 -0.00114 -0.00114 -0.00035 D21 -0.00046 0.00000 0.00000 0.00081 0.00081 0.00035 D22 3.14135 0.00000 0.00000 0.00042 0.00042 -3.14142 D23 3.14132 0.00000 0.00000 0.00042 0.00042 -3.14144 D24 -0.00006 -0.00000 0.00000 0.00004 0.00004 -0.00002 D25 0.00332 0.00000 0.00000 -0.00688 -0.00688 -0.00356 D26 -3.13888 0.00000 0.00000 -0.00617 -0.00617 3.13813 D27 -3.13847 0.00000 0.00000 -0.00648 -0.00648 3.13824 D28 0.00251 0.00000 0.00000 -0.00576 -0.00576 -0.00325 D29 -3.14083 -0.00001 0.00000 -0.00080 -0.00080 3.14156 D30 0.00133 -0.00001 0.00000 -0.00124 -0.00124 0.00008 D31 0.00140 -0.00000 0.00000 -0.00154 -0.00154 -0.00014 D32 -3.13963 -0.00000 0.00000 -0.00198 -0.00198 3.14157 D33 0.00430 0.00002 0.00000 -0.00115 -0.00115 0.00316 D34 -3.13764 0.00001 0.00000 -0.00098 -0.00098 -3.13862 D35 -3.13783 0.00002 0.00000 -0.00072 -0.00072 -3.13855 D36 0.00341 0.00001 0.00000 -0.00055 -0.00055 0.00286 D37 -3.14011 -0.00002 0.00000 -0.00193 -0.00193 3.14114 D38 0.00222 -0.00001 0.00000 -0.00294 -0.00294 -0.00072 D39 0.00184 -0.00001 0.00000 -0.00211 -0.00211 -0.00026 D40 -3.13901 -0.00000 0.00000 -0.00311 -0.00311 3.14106 D41 0.00735 0.00000 0.00000 -0.01764 -0.01764 -0.01029 D42 -3.13438 0.00000 0.00000 -0.01723 -0.01723 3.13158 D43 -3.13496 -0.00001 0.00000 -0.01668 -0.01668 3.13155 D44 0.00651 -0.00001 0.00000 -0.01627 -0.01627 -0.00976 D45 -3.14063 -0.00001 0.00000 -0.00144 -0.00144 3.14111 D46 0.00214 -0.00002 0.00000 -0.00331 -0.00331 -0.00117 D47 0.00109 -0.00001 0.00000 -0.00184 -0.00184 -0.00076 D48 -3.13932 -0.00002 0.00000 -0.00372 -0.00372 3.14015 D49 3.14067 0.00001 0.00000 0.00150 0.00150 -3.14101 D50 -0.00034 0.00000 0.00000 0.00042 0.00042 0.00008 D51 -0.00104 0.00001 0.00000 0.00189 0.00189 0.00084 D52 3.14113 0.00000 0.00000 0.00080 0.00080 -3.14125 D53 -0.00048 0.00000 0.00000 0.00076 0.00076 0.00028 D54 -3.14152 -0.00000 0.00000 -0.00026 -0.00026 3.14140 D55 3.13994 0.00001 0.00000 0.00262 0.00262 -3.14062 D56 -0.00111 0.00001 0.00000 0.00160 0.00160 0.00050 D57 -0.00022 0.00000 0.00000 0.00035 0.00035 0.00013 D58 -3.14135 -0.00000 0.00000 -0.00047 -0.00047 3.14136 D59 3.14082 0.00001 0.00000 0.00137 0.00137 -3.14099 D60 -0.00031 0.00000 0.00000 0.00055 0.00055 0.00024 D61 0.00027 0.00000 0.00000 -0.00031 -0.00031 -0.00004 D62 -3.14124 -0.00000 0.00000 -0.00050 -0.00050 3.14145 D63 3.14140 0.00000 0.00000 0.00051 0.00051 -3.14128 D64 -0.00011 0.00000 0.00000 0.00032 0.00032 0.00021 D65 0.00038 -0.00001 0.00000 -0.00084 -0.00084 -0.00046 D66 3.14139 0.00000 0.00000 0.00025 0.00025 -3.14155 D67 -3.14129 -0.00000 0.00000 -0.00065 -0.00065 3.14124 D68 -0.00028 0.00000 0.00000 0.00044 0.00044 0.00015 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.067775 0.001800 NO RMS Displacement 0.015409 0.001200 NO Predicted change in Energy=-8.203574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082474 0.005651 0.170600 2 6 0 0.008417 0.001388 1.563028 3 6 0 1.269531 -0.003914 2.168106 4 6 0 2.424620 -0.004857 1.393657 5 6 0 2.353957 -0.000383 -0.014783 6 6 0 1.074815 0.004664 -0.604829 7 1 0 0.995656 0.008007 -1.689682 8 6 0 3.528734 -0.000960 -0.886239 9 6 0 4.828800 -0.001837 -0.509766 10 6 0 5.996976 -0.002453 -1.377401 11 6 0 6.012330 0.001131 -2.730913 12 6 0 7.185752 0.001044 -3.604639 13 6 0 8.514366 0.009114 -3.131562 14 6 0 9.588665 0.007996 -4.014688 15 6 0 9.372394 -0.000854 -5.396558 16 6 0 8.065123 -0.008432 -5.884476 17 6 0 6.989254 -0.007207 -4.999512 18 1 0 5.973167 -0.013194 -5.387722 19 1 0 7.881905 -0.015212 -6.955777 20 1 0 10.214900 -0.001477 -6.082646 21 1 0 10.603127 0.014511 -3.624322 22 1 0 8.709056 0.016977 -2.063303 23 1 0 5.060057 0.004256 -3.260354 24 1 0 6.948559 -0.006082 -0.849063 25 1 0 5.059341 -0.002251 0.554069 26 1 0 3.296641 -0.000525 -1.950807 27 1 0 3.391791 -0.009347 1.887514 28 1 0 1.351321 -0.007495 3.252009 29 1 0 -0.891229 0.002028 2.172271 30 1 0 -1.055644 0.009713 -0.313376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395398 0.000000 3 C 2.412062 1.398770 0.000000 4 C 2.789534 2.422140 1.390684 0.000000 5 C 2.443481 2.826844 2.437416 1.410218 0.000000 6 C 1.393057 2.415951 2.779776 2.411640 1.408681 7 H 2.150121 3.399237 3.867516 3.398394 2.156465 8 C 3.762682 4.288537 3.799083 2.533182 1.462716 9 C 4.958182 5.247150 4.454144 3.066449 2.523858 10 C 6.273443 6.671505 5.909261 4.521117 3.889515 11 C 6.750217 7.381389 6.818692 5.466605 4.556430 12 C 8.190211 8.844146 8.265971 6.902997 6.019411 13 C 9.209231 9.715473 8.976318 7.587016 6.903987 14 C 10.537911 11.085671 10.365089 8.976296 8.266820 15 C 10.972138 11.667044 11.085150 9.714865 8.844318 16 C 10.151231 10.971597 10.536801 9.207959 8.189676 17 C 8.760112 9.581185 9.170060 7.855476 6.806876 18 H 8.219859 9.159224 8.900270 7.653715 6.478219 19 H 10.687237 11.600093 11.268047 9.974724 8.873322 20 H 12.047367 12.752594 12.169411 10.797388 9.930428 21 H 11.339470 11.796468 10.984925 9.595232 9.004322 22 H 9.070912 9.426115 8.558726 7.172530 6.677127 23 H 6.181996 6.984561 6.620901 5.348404 4.225723 24 H 7.104595 7.347368 6.430760 5.049338 4.669735 25 H 5.156100 5.150713 4.119196 2.765261 2.764543 26 H 3.989840 4.812427 4.590711 3.456281 2.153333 27 H 3.875375 3.398915 2.140735 1.085972 2.167006 28 H 3.398679 2.157806 1.086990 2.146031 3.417200 29 H 2.158885 1.086526 2.160772 3.406045 3.913367 30 H 1.086880 2.157125 3.400644 3.876391 3.422665 6 7 8 9 10 6 C 0.000000 7 H 1.087743 0.000000 8 C 2.470008 2.657458 0.000000 9 C 3.755194 4.010647 1.353479 0.000000 10 C 4.982428 5.011071 2.516637 1.455138 0.000000 11 C 5.375807 5.123595 3.093715 2.516793 1.353604 12 C 6.807527 6.479536 4.556696 3.890176 2.524636 13 C 7.856928 7.655718 5.467916 4.522978 3.068300 14 C 9.171302 8.901991 6.819826 5.911082 4.455964 15 C 9.581780 9.160281 7.381825 6.672704 5.248530 16 C 8.760095 8.220336 6.749908 6.273862 4.958930 17 C 7.368445 6.846782 5.375338 4.982511 3.755572 18 H 6.846184 6.200932 5.122377 5.010405 4.010405 19 H 9.309749 8.669067 7.469243 7.132510 5.888242 20 H 10.655875 10.212379 8.468026 7.750295 6.319036 21 H 9.995307 9.800325 7.585801 6.560761 5.124994 22 H 7.772318 7.722449 5.312395 4.179739 2.797537 23 H 4.788942 4.357336 2.825137 2.760299 2.103182 24 H 5.878829 6.011979 3.420031 2.146746 1.088423 25 H 4.149642 4.641988 2.101724 1.088528 2.147030 26 H 2.597729 2.315770 1.089574 2.103358 2.760545 27 H 3.402990 4.305589 2.777145 2.794996 4.176926 28 H 3.866755 4.954498 4.676138 5.122874 6.558474 29 H 3.402590 4.298262 5.374995 6.317600 7.749036 30 H 2.150309 2.470234 4.620044 5.887732 7.132444 11 12 13 14 15 11 C 0.000000 12 C 1.462982 0.000000 13 C 2.533924 1.410349 0.000000 14 C 3.799776 2.437658 1.390694 0.000000 15 C 4.289021 2.827080 2.422090 1.398719 0.000000 16 C 3.762846 2.443571 2.789384 2.411961 1.395377 17 C 2.470019 1.408670 2.411529 2.779756 2.415997 18 H 2.657136 2.156374 3.398301 3.867492 3.399261 19 H 4.620071 3.422721 3.876238 3.400525 2.157064 20 H 5.375474 3.913600 3.405999 2.160720 1.086524 21 H 4.676941 3.417459 2.146105 1.086997 2.157721 22 H 2.778181 2.167124 1.085883 2.140490 3.398665 23 H 1.089560 2.153397 3.456712 4.591004 4.812447 24 H 2.101890 2.765775 2.767993 4.122080 5.153127 25 H 3.420425 4.670812 5.051851 6.433384 7.349312 26 H 2.825515 4.226150 5.349667 6.621876 6.984839 27 H 5.310104 6.675178 7.171628 8.557894 9.424723 28 H 7.584222 9.003015 9.594762 10.984487 11.795565 29 H 8.467605 9.930272 10.797959 12.169908 12.752613 30 H 7.469994 8.874294 9.976335 11.269473 11.600984 16 17 18 19 20 16 C 0.000000 17 C 1.393074 0.000000 18 H 2.150132 1.087739 0.000000 19 H 1.086877 2.150317 2.470240 0.000000 20 H 2.158903 3.402647 4.298297 2.491066 0.000000 21 H 3.398571 3.866742 4.954481 4.301689 2.488842 22 H 3.875134 3.402885 4.305550 4.962008 4.292206 23 H 3.989561 2.597423 2.315117 4.649662 5.876885 24 H 5.157723 4.150649 4.642291 6.177636 6.169231 25 H 7.105605 5.879358 6.011662 8.022769 8.403915 26 H 6.181605 4.788533 4.356184 6.787827 8.058189 27 H 9.068841 7.769999 7.719623 9.917912 10.491823 28 H 11.338011 9.993692 9.798287 12.118064 12.872407 29 H 12.046889 10.655354 10.211447 12.660547 13.837983 30 H 10.687651 9.310239 8.669123 11.135615 12.661350 21 22 23 24 25 21 H 0.000000 22 H 2.454443 0.000000 23 H 5.555016 3.840350 0.000000 24 H 4.588939 2.138752 3.062821 0.000000 25 H 6.942104 4.491261 3.814428 2.353283 0.000000 26 H 7.495707 5.413613 2.196491 3.814496 3.062926 27 H 9.076579 6.624422 5.411455 4.487702 2.135146 28 H 11.527373 9.076861 7.494380 6.938866 4.585664 29 H 12.873262 10.493130 8.057991 8.401833 6.166674 30 H 12.119791 9.920266 6.788705 8.022124 6.176216 26 27 28 29 30 26 H 0.000000 27 H 3.839510 0.000000 28 H 5.554602 2.454662 0.000000 29 H 5.876907 4.292490 2.488967 0.000000 30 H 4.650126 4.962253 4.301830 2.491090 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.075823 1.390817 0.006587 2 6 0 -5.833411 0.218993 0.001384 3 6 0 -5.182104 -1.018875 -0.004870 4 6 0 -3.793053 -1.086247 -0.005825 5 6 0 -3.009680 0.086362 -0.000408 6 6 0 -3.684422 1.322918 0.005588 7 1 0 -3.100877 2.240874 0.009668 8 6 0 -1.546965 0.085107 -0.000943 9 6 0 -0.728039 -0.992512 -0.002640 10 6 0 0.727099 -0.992896 -0.003214 11 6 0 1.546750 0.084321 0.001238 12 6 0 3.009731 0.085695 0.001196 13 6 0 3.793949 -1.086497 0.008370 14 6 0 5.182977 -1.018452 0.007347 15 6 0 5.833633 0.219692 -0.000514 16 6 0 5.075398 1.391065 -0.007195 17 6 0 3.684014 1.322481 -0.006066 18 1 0 3.100020 2.240142 -0.011351 19 1 0 5.567339 2.360218 -0.013202 20 1 0 6.919090 0.267843 -0.001067 21 1 0 5.764381 -1.936874 0.013160 22 1 0 3.313031 -2.060052 0.015457 23 1 0 1.098216 1.077267 0.005128 24 1 0 1.175737 -1.984546 -0.007606 25 1 0 -1.177543 -1.983894 -0.003844 26 1 0 -1.098270 1.078004 0.000283 27 1 0 -3.311337 -2.059518 -0.011063 28 1 0 -5.762971 -1.937636 -0.009188 29 1 0 -6.918893 0.266603 0.002028 30 1 0 -5.568249 2.359735 0.011394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3539516 0.1526392 0.1433447 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1659010449 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000021 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111013858 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001366 -0.000001819 0.000002276 2 6 0.000006845 -0.000000666 0.000006707 3 6 -0.000003009 -0.000002442 0.000003426 4 6 -0.000006997 0.000011575 0.000020836 5 6 -0.000017336 -0.000010661 -0.000011683 6 6 0.000011310 0.000001982 -0.000001242 7 1 0.000003966 0.000000128 -0.000001608 8 6 -0.000011136 0.000004698 -0.000017440 9 6 0.000016833 -0.000015797 -0.000022656 10 6 0.000025775 0.000043105 -0.000105257 11 6 0.000072269 0.000024855 0.000033095 12 6 -0.000005541 -0.000004624 0.000070707 13 6 -0.000079519 -0.000026457 0.000013361 14 6 -0.000011656 0.000009324 0.000008644 15 6 0.000000919 -0.000004331 -0.000010798 16 6 -0.000016935 0.000008321 -0.000010078 17 6 -0.000020341 0.000001886 -0.000004047 18 1 -0.000001437 0.000000809 -0.000010636 19 1 -0.000006068 0.000003396 -0.000000208 20 1 -0.000001532 -0.000003337 -0.000005297 21 1 -0.000009378 -0.000001345 0.000011076 22 1 -0.000024402 0.000006325 0.000071437 23 1 -0.000012219 -0.000033364 -0.000017749 24 1 0.000079966 -0.000009324 0.000004667 25 1 0.000014845 -0.000008357 -0.000023799 26 1 0.000010312 0.000006129 -0.000008919 27 1 -0.000014970 -0.000001186 -0.000000776 28 1 -0.000004072 0.000000746 0.000002288 29 1 0.000000703 0.000001415 0.000001757 30 1 0.000001439 -0.000000983 0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105257 RMS 0.000024184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221200 RMS 0.000037683 Search for a saddle point. Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00201 0.00119 0.01270 0.01754 0.01757 Eigenvalues --- 0.01992 0.01997 0.02003 0.02048 0.02067 Eigenvalues --- 0.02083 0.02086 0.02118 0.02126 0.02130 Eigenvalues --- 0.02132 0.02133 0.02134 0.02147 0.02148 Eigenvalues --- 0.02162 0.02164 0.02167 0.02168 0.02522 Eigenvalues --- 0.02684 0.03761 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16048 Eigenvalues --- 0.16503 0.21996 0.22000 0.22000 0.22000 Eigenvalues --- 0.22002 0.22019 0.22353 0.23474 0.23518 Eigenvalues --- 0.24983 0.25281 0.26925 0.34735 0.34856 Eigenvalues --- 0.34868 0.35076 0.35076 0.35083 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35274 0.35286 0.36758 0.36847 0.41107 Eigenvalues --- 0.41140 0.41640 0.41655 0.43581 0.44853 Eigenvalues --- 0.44863 0.45287 0.45292 0.46348 0.46359 Eigenvalues --- 0.47005 0.47010 0.54170 0.55610 Eigenvectors required to have negative eigenvalues: D33 D35 D34 D36 D41 1 0.47551 0.43386 0.42915 0.38749 0.19155 D42 D25 D27 D43 D44 1 0.18857 0.15179 0.15097 0.14881 0.14583 RFO step: Lambda0=2.068350477D-08 Lambda=-1.28350120D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00606747 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R2 2.63250 0.00001 0.00000 0.00001 0.00001 2.63251 R3 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R4 2.64329 -0.00001 0.00000 -0.00001 -0.00001 2.64328 R5 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R6 2.62801 0.00000 0.00000 -0.00000 -0.00000 2.62801 R7 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R8 2.66493 0.00003 0.00000 0.00004 0.00004 2.66497 R9 2.05219 -0.00001 0.00000 -0.00002 -0.00002 2.05217 R10 2.66202 -0.00001 0.00000 -0.00002 -0.00002 2.66200 R11 2.76413 0.00003 0.00000 0.00002 0.00002 2.76415 R12 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R13 2.55770 0.00002 0.00000 0.00003 0.00003 2.55774 R14 2.05900 0.00001 0.00000 0.00001 0.00001 2.05900 R15 2.74981 -0.00004 0.00000 -0.00006 -0.00006 2.74975 R16 2.05702 -0.00002 0.00000 -0.00003 -0.00003 2.05699 R17 2.55794 -0.00015 0.00000 -0.00021 -0.00021 2.55773 R18 2.05682 0.00007 0.00000 0.00017 0.00017 2.05699 R19 2.76464 -0.00022 0.00000 -0.00049 -0.00049 2.76415 R20 2.05897 0.00002 0.00000 0.00004 0.00004 2.05901 R21 2.66517 -0.00011 0.00000 -0.00020 -0.00020 2.66497 R22 2.66200 0.00000 0.00000 0.00000 0.00000 2.66200 R23 2.62803 -0.00001 0.00000 -0.00003 -0.00003 2.62800 R24 2.05202 0.00007 0.00000 0.00015 0.00015 2.05217 R25 2.64320 0.00005 0.00000 0.00009 0.00009 2.64328 R26 2.05413 -0.00000 0.00000 -0.00001 -0.00001 2.05412 R27 2.63688 0.00002 0.00000 0.00004 0.00004 2.63692 R28 2.05323 0.00000 0.00000 0.00001 0.00001 2.05324 R29 2.63253 -0.00002 0.00000 -0.00002 -0.00002 2.63251 R30 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R31 2.05553 0.00001 0.00000 0.00001 0.00001 2.05554 A1 2.09594 0.00001 0.00000 0.00002 0.00002 2.09596 A2 2.09749 -0.00000 0.00000 -0.00001 -0.00001 2.09747 A3 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A4 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A5 2.10087 0.00000 0.00000 0.00001 0.00001 2.10088 A6 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A7 2.10361 -0.00000 0.00000 -0.00001 -0.00001 2.10360 A8 2.09347 -0.00000 0.00000 -0.00001 -0.00001 2.09346 A9 2.08610 0.00001 0.00000 0.00002 0.00002 2.08613 A10 2.11129 0.00001 0.00000 0.00002 0.00002 2.11131 A11 2.07885 -0.00001 0.00000 -0.00002 -0.00002 2.07883 A12 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A13 2.05313 -0.00001 0.00000 -0.00002 -0.00002 2.05311 A14 2.15890 0.00003 0.00000 0.00004 0.00004 2.15894 A15 2.07116 -0.00002 0.00000 -0.00002 -0.00002 2.07113 A16 2.11906 0.00000 0.00000 -0.00001 -0.00001 2.11906 A17 2.08829 0.00000 0.00000 0.00002 0.00002 2.08830 A18 2.07584 -0.00000 0.00000 -0.00001 -0.00001 2.07582 A19 2.22149 0.00003 0.00000 0.00007 0.00007 2.22156 A20 1.99437 -0.00000 0.00000 0.00002 0.00002 1.99439 A21 2.06732 -0.00003 0.00000 -0.00009 -0.00009 2.06724 A22 2.22089 -0.00001 0.00000 -0.00005 -0.00005 2.22084 A23 2.06607 0.00003 0.00000 0.00009 0.00009 2.06616 A24 1.99622 -0.00001 0.00000 -0.00004 -0.00004 1.99618 A25 2.22096 -0.00004 0.00000 -0.00013 -0.00013 2.22084 A26 1.99592 0.00006 0.00000 0.00025 0.00025 1.99617 A27 2.06630 -0.00002 0.00000 -0.00012 -0.00012 2.06618 A28 2.22217 -0.00017 0.00000 -0.00058 -0.00058 2.22159 A29 2.06688 0.00010 0.00000 0.00035 0.00035 2.06723 A30 1.99414 0.00008 0.00000 0.00023 0.00023 1.99436 A31 2.15948 -0.00017 0.00000 -0.00051 -0.00051 2.15896 A32 2.07087 0.00008 0.00000 0.00024 0.00024 2.07112 A33 2.05284 0.00009 0.00000 0.00027 0.00027 2.05310 A34 2.11146 -0.00004 0.00000 -0.00015 -0.00015 2.11131 A35 2.09316 -0.00002 0.00000 -0.00011 -0.00011 2.09306 A36 2.07856 0.00006 0.00000 0.00026 0.00026 2.07882 A37 2.10359 -0.00000 0.00000 0.00001 0.00001 2.10360 A38 2.08620 -0.00001 0.00000 -0.00007 -0.00007 2.08612 A39 2.09340 0.00001 0.00000 0.00006 0.00006 2.09346 A40 2.08328 0.00001 0.00000 0.00005 0.00005 2.08333 A41 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A42 2.10093 -0.00001 0.00000 -0.00005 -0.00005 2.10088 A43 2.09601 -0.00002 0.00000 -0.00006 -0.00006 2.09596 A44 2.09742 0.00002 0.00000 0.00005 0.00005 2.09747 A45 2.08975 0.00000 0.00000 0.00000 0.00000 2.08976 A46 2.11919 -0.00004 0.00000 -0.00012 -0.00012 2.11906 A47 2.07571 0.00003 0.00000 0.00011 0.00011 2.07582 A48 2.08828 0.00001 0.00000 0.00001 0.00001 2.08830 D1 -0.00004 -0.00000 0.00000 0.00006 0.00006 0.00001 D2 -3.14148 -0.00000 0.00000 -0.00011 -0.00011 -3.14158 D3 3.14151 0.00000 0.00000 0.00011 0.00011 -3.14157 D4 0.00007 -0.00000 0.00000 -0.00006 -0.00006 0.00002 D5 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 3.14146 0.00000 0.00000 0.00013 0.00013 3.14159 D8 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D9 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D10 -3.14135 -0.00000 0.00000 -0.00026 -0.00026 3.14158 D11 3.14151 0.00000 0.00000 0.00007 0.00007 3.14159 D12 0.00009 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D13 0.00011 -0.00000 0.00000 -0.00011 -0.00011 -0.00001 D14 -3.14124 0.00000 0.00000 -0.00040 -0.00040 3.14154 D15 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D16 0.00018 0.00000 0.00000 -0.00023 -0.00023 -0.00005 D17 -0.00031 0.00000 0.00000 0.00034 0.00034 0.00002 D18 3.14149 -0.00000 0.00000 0.00013 0.00013 -3.14157 D19 3.14103 0.00000 0.00000 0.00063 0.00063 -3.14153 D20 -0.00035 -0.00000 0.00000 0.00042 0.00042 0.00006 D21 0.00035 -0.00000 0.00000 -0.00037 -0.00037 -0.00002 D22 -3.14142 -0.00000 0.00000 -0.00019 -0.00019 3.14158 D23 -3.14144 0.00000 0.00000 -0.00017 -0.00017 3.14157 D24 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D25 -0.00356 0.00001 0.00000 0.00326 0.00326 -0.00031 D26 3.13813 0.00001 0.00000 0.00313 0.00313 3.14126 D27 3.13824 0.00000 0.00000 0.00305 0.00305 3.14129 D28 -0.00325 0.00001 0.00000 0.00292 0.00292 -0.00034 D29 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D30 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D31 -0.00014 0.00000 0.00000 0.00018 0.00018 0.00004 D32 3.14157 0.00000 0.00000 0.00007 0.00007 -3.14154 D33 0.00316 -0.00001 0.00000 -0.00327 -0.00327 -0.00011 D34 -3.13862 0.00000 0.00000 -0.00317 -0.00317 3.14140 D35 -3.13855 -0.00001 0.00000 -0.00316 -0.00316 3.14147 D36 0.00286 0.00000 0.00000 -0.00307 -0.00307 -0.00021 D37 3.14114 0.00001 0.00000 0.00047 0.00047 -3.14157 D38 -0.00072 -0.00000 0.00000 0.00089 0.00089 0.00017 D39 -0.00026 0.00000 0.00000 0.00037 0.00037 0.00011 D40 3.14106 -0.00002 0.00000 0.00079 0.00079 -3.14133 D41 -0.01029 0.00001 0.00000 0.01016 0.01016 -0.00014 D42 3.13158 0.00001 0.00000 0.00986 0.00986 3.14144 D43 3.13155 0.00002 0.00000 0.00975 0.00975 3.14131 D44 -0.00976 0.00002 0.00000 0.00946 0.00946 -0.00030 D45 3.14111 0.00000 0.00000 0.00059 0.00059 -3.14148 D46 -0.00117 -0.00000 0.00000 0.00147 0.00147 0.00030 D47 -0.00076 0.00000 0.00000 0.00088 0.00088 0.00013 D48 3.14015 -0.00000 0.00000 0.00176 0.00176 -3.14128 D49 -3.14101 -0.00000 0.00000 -0.00068 -0.00068 3.14150 D50 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D51 0.00084 -0.00000 0.00000 -0.00096 -0.00096 -0.00011 D52 -3.14125 0.00000 0.00000 -0.00042 -0.00042 3.14152 D53 0.00028 -0.00000 0.00000 -0.00033 -0.00033 -0.00005 D54 3.14140 0.00000 0.00000 0.00016 0.00016 3.14157 D55 -3.14062 0.00000 0.00000 -0.00120 -0.00120 3.14136 D56 0.00050 0.00000 0.00000 -0.00071 -0.00071 -0.00021 D57 0.00013 0.00000 0.00000 -0.00018 -0.00018 -0.00005 D58 3.14136 0.00000 0.00000 0.00021 0.00021 3.14158 D59 -3.14099 0.00000 0.00000 -0.00068 -0.00068 3.14152 D60 0.00024 0.00000 0.00000 -0.00028 -0.00028 -0.00004 D61 -0.00004 -0.00000 0.00000 0.00011 0.00011 0.00007 D62 3.14145 -0.00000 0.00000 0.00024 0.00024 -3.14150 D63 -3.14128 -0.00000 0.00000 -0.00028 -0.00028 -3.14156 D64 0.00021 -0.00000 0.00000 -0.00016 -0.00016 0.00005 D65 -0.00046 0.00000 0.00000 0.00047 0.00047 0.00002 D66 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D67 3.14124 0.00000 0.00000 0.00035 0.00035 3.14158 D68 0.00015 -0.00000 0.00000 -0.00020 -0.00020 -0.00004 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.029124 0.001800 NO RMS Displacement 0.006068 0.001200 NO Predicted change in Energy=-6.314084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082221 -0.000468 0.170857 2 6 0 0.008847 0.000059 1.563282 3 6 0 1.270039 0.000608 2.168207 4 6 0 2.425021 0.000616 1.393602 5 6 0 2.354185 0.000064 -0.014857 6 6 0 1.074967 -0.000463 -0.604734 7 1 0 0.995673 -0.000880 -1.689585 8 6 0 3.528835 0.000011 -0.886505 9 6 0 4.829004 0.000792 -0.510324 10 6 0 5.996910 0.000753 -1.378270 11 6 0 6.011702 -0.000190 -2.731684 12 6 0 7.185065 -0.000253 -3.605058 13 6 0 8.513271 0.000868 -3.131091 14 6 0 9.588021 0.000877 -4.013644 15 6 0 9.372475 -0.000290 -5.395703 16 6 0 8.065461 -0.001529 -5.884423 17 6 0 6.989128 -0.001517 -5.000037 18 1 0 5.973227 -0.002467 -5.388795 19 1 0 7.882809 -0.002528 -6.955843 20 1 0 10.215351 -0.000264 -6.081341 21 1 0 10.602256 0.001777 -3.622650 22 1 0 8.707153 0.001566 -2.062576 23 1 0 5.059379 -0.000865 -3.261082 24 1 0 6.948857 0.001675 -0.850394 25 1 0 5.059881 0.001533 0.553419 26 1 0 3.296592 -0.000781 -1.951044 27 1 0 3.392247 0.001093 1.887350 28 1 0 1.351957 0.001031 3.252107 29 1 0 -0.890721 0.000049 2.172640 30 1 0 -1.055461 -0.000877 -0.312990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395400 0.000000 3 C 2.412057 1.398764 0.000000 4 C 2.789511 2.422124 1.390682 0.000000 5 C 2.443474 2.826859 2.437446 1.410239 0.000000 6 C 1.393064 2.415969 2.779795 2.411637 1.408671 7 H 2.150139 3.399259 3.867536 3.398393 2.156448 8 C 3.762677 4.288562 3.799135 2.533237 1.462728 9 C 4.958240 5.247262 4.454297 3.066605 2.523929 10 C 6.273407 6.671553 5.909383 4.521246 3.889517 11 C 6.749862 7.381124 6.818526 5.466467 4.556158 12 C 8.189687 8.843632 8.265478 6.902508 6.018882 13 C 9.207895 9.714028 8.974796 7.585488 6.902554 14 C 10.536775 11.084344 10.363595 8.974791 8.265512 15 C 10.971685 11.666404 11.084322 9.713999 8.843636 16 C 10.151410 10.971660 10.536726 9.207834 8.189656 17 C 8.760258 9.581308 9.170153 7.855551 6.806960 18 H 8.220596 9.159979 8.901027 7.654455 6.478942 19 H 10.687916 11.600636 11.268408 9.975003 8.873724 20 H 12.046991 12.751980 12.168552 10.796482 9.929762 21 H 11.337934 11.794668 10.982910 9.593225 9.002602 22 H 9.068700 9.423766 8.556295 7.170101 6.674830 23 H 6.181768 6.984436 6.620897 5.348450 4.225642 24 H 7.104858 7.347759 6.431246 5.049813 4.670025 25 H 5.156314 5.150997 4.119520 2.765573 2.764730 26 H 3.989842 4.812458 4.590767 3.456341 2.153358 27 H 3.875343 3.398885 2.140712 1.085962 2.167017 28 H 3.398673 2.157795 1.086991 2.146045 3.417238 29 H 2.158891 1.086527 2.160765 3.406031 3.913382 30 H 1.086878 2.157116 3.400632 3.876366 3.422656 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 C 2.469992 2.657414 0.000000 9 C 3.755224 4.010622 1.353496 0.000000 10 C 4.982357 5.010917 2.516590 1.455106 0.000000 11 C 5.375431 5.123136 3.093430 2.516588 1.353495 12 C 6.806999 6.479013 4.556155 3.889524 2.523945 13 C 7.855624 7.654556 5.466513 4.521309 3.066668 14 C 9.170210 8.901107 6.818558 5.909441 4.454355 15 C 9.581337 9.160029 7.381124 6.671586 5.247305 16 C 8.760257 8.220618 6.749826 6.273403 4.958257 17 C 7.368580 6.846941 5.375386 4.982335 3.755222 18 H 6.846911 6.201630 5.123054 5.010862 4.010596 19 H 9.310386 8.669840 7.469536 7.132352 5.887779 20 H 10.655508 10.212248 8.467339 7.749127 6.317763 21 H 9.993851 9.799143 7.584180 6.558736 5.123130 22 H 7.770171 7.720496 5.310190 4.177263 2.795298 23 H 4.788707 4.356984 2.825098 2.760388 2.103318 24 H 5.879025 6.012042 3.420213 2.146957 1.088511 25 H 4.149803 4.642075 2.101782 1.088510 2.146962 26 H 2.597723 2.315727 1.089578 2.103322 2.760397 27 H 3.402980 4.305582 2.777215 2.795194 4.177145 28 H 3.866776 4.954519 4.676206 5.123060 6.558657 29 H 3.402608 4.298286 5.375020 6.317718 7.749092 30 H 2.150312 2.470255 4.620032 5.887773 7.132374 11 12 13 14 15 11 C 0.000000 12 C 1.462725 0.000000 13 C 2.533254 1.410240 0.000000 14 C 3.799143 2.437446 1.390680 0.000000 15 C 4.288566 2.826866 2.422127 1.398766 0.000000 16 C 3.762670 2.443481 2.789512 2.412055 1.395398 17 C 2.469977 1.408672 2.411633 2.779788 2.415967 18 H 2.657391 2.156449 3.398391 3.867529 3.399255 19 H 4.620018 3.422661 3.876367 3.400631 2.157116 20 H 5.375023 3.913389 3.406033 2.160767 1.086527 21 H 4.676218 3.417238 2.146041 1.086992 2.157796 22 H 2.777259 2.167028 1.085963 2.140701 3.398881 23 H 1.089579 2.153337 3.456338 4.590747 4.812422 24 H 2.101788 2.764773 2.765677 4.119629 5.151093 25 H 3.420215 4.670047 5.049902 6.431339 7.347824 26 H 2.825105 4.225634 5.348481 6.620907 6.984414 27 H 5.310086 6.674729 7.170050 8.556246 9.423692 28 H 7.584126 9.002547 9.593207 10.982891 11.794631 29 H 8.467339 9.929759 10.796510 12.168572 12.751981 30 H 7.469596 8.873780 9.975085 11.268476 11.600682 16 17 18 19 20 16 C 0.000000 17 C 1.393065 0.000000 18 H 2.150136 1.087744 0.000000 19 H 1.086878 2.150313 2.470251 0.000000 20 H 2.158891 3.402608 4.298283 2.491087 0.000000 21 H 3.398671 3.866769 4.954513 4.301813 2.488948 22 H 3.875344 3.402983 4.305589 4.962220 4.292452 23 H 3.989793 2.597671 2.315661 4.650056 5.876897 24 H 5.156380 4.149839 4.642085 6.176470 6.167074 25 H 7.104880 5.879020 6.011999 8.022341 8.402316 26 H 6.181713 4.788651 4.356893 6.788329 8.057828 27 H 9.068593 7.770048 7.720347 9.918025 10.490700 28 H 11.337871 9.993777 9.799048 12.118345 12.871403 29 H 12.046968 10.655483 10.212203 12.661123 13.837379 30 H 10.687940 9.310414 8.669848 11.136434 12.661165 21 22 23 24 25 21 H 0.000000 22 H 2.454638 0.000000 23 H 5.554659 3.839620 0.000000 24 H 4.586145 2.135647 3.062931 0.000000 25 H 6.939559 4.488432 3.814502 2.353491 0.000000 26 H 7.494465 5.411711 2.196273 3.814508 3.062928 27 H 9.074377 6.621943 5.411624 4.488286 2.135503 28 H 11.525203 9.074401 7.494438 6.939438 4.586024 29 H 12.871438 10.490769 8.057855 8.402245 6.166972 30 H 12.118425 9.918149 6.788410 8.022338 6.176414 26 27 28 29 30 26 H 0.000000 27 H 3.839586 0.000000 28 H 5.554673 2.454658 0.000000 29 H 5.876934 4.292460 2.488947 0.000000 30 H 4.650117 4.962218 4.301812 2.491084 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.075719 1.390601 0.000345 2 6 0 -5.833200 0.218695 -0.000012 3 6 0 -5.181781 -1.019123 -0.000341 4 6 0 -3.792725 -1.086352 -0.000326 5 6 0 -3.009441 0.086354 0.000009 6 6 0 -3.684303 1.322846 0.000356 7 1 0 -3.100839 2.240864 0.000633 8 6 0 -1.546713 0.085280 0.000014 9 6 0 -0.727566 -0.992193 0.000042 10 6 0 0.727541 -0.992215 0.000062 11 6 0 1.546717 0.085234 -0.000063 12 6 0 3.009441 0.086314 -0.000066 13 6 0 3.792763 -1.086369 0.000231 14 6 0 5.181814 -1.019100 0.000344 15 6 0 5.833204 0.218736 0.000107 16 6 0 5.075691 1.390619 -0.000308 17 6 0 3.684277 1.322823 -0.000402 18 1 0 3.100791 2.240827 -0.000706 19 1 0 5.568189 2.359510 -0.000581 20 1 0 6.918691 0.266269 0.000210 21 1 0 5.762630 -1.937905 0.000598 22 1 0 3.311012 -2.059627 0.000199 23 1 0 1.098150 1.078194 -0.000032 24 1 0 1.176714 -1.983729 0.000279 25 1 0 -1.176777 -1.983689 0.000042 26 1 0 -1.098123 1.078229 -0.000036 27 1 0 -3.310931 -2.059588 -0.000539 28 1 0 -5.762573 -1.937943 -0.000611 29 1 0 -6.918688 0.266202 -0.000032 30 1 0 -5.568245 2.359478 0.000623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3542281 0.1526607 0.1433642 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2021834988 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000009 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.111014486 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001693 0.000000757 0.000000570 2 6 0.000002804 -0.000000043 0.000001989 3 6 -0.000001858 0.000000413 0.000001589 4 6 -0.000002402 0.000003853 0.000007794 5 6 -0.000005490 0.000000871 -0.000001018 6 6 0.000002703 -0.000003319 0.000000326 7 1 0.000001283 -0.000000194 -0.000000361 8 6 0.000001823 -0.000003506 -0.000008461 9 6 0.000006709 -0.000000393 -0.000000778 10 6 -0.000000355 0.000005262 0.000008749 11 6 -0.000010754 0.000007370 -0.000002458 12 6 0.000002860 -0.000002809 -0.000007794 13 6 0.000006595 -0.000010890 0.000003056 14 6 0.000003939 -0.000000982 -0.000004453 15 6 0.000001735 0.000000448 0.000005493 16 6 -0.000001225 -0.000001976 0.000002660 17 6 0.000000134 0.000008108 0.000001375 18 1 -0.000000830 0.000000628 0.000001310 19 1 0.000000316 0.000001301 0.000000471 20 1 0.000000428 -0.000000489 0.000000308 21 1 0.000000978 -0.000000566 -0.000001191 22 1 -0.000001025 0.000010818 -0.000005213 23 1 -0.000005432 -0.000010452 0.000004047 24 1 -0.000005668 -0.000007994 0.000000444 25 1 0.000003889 0.000003320 -0.000006091 26 1 0.000003966 0.000004216 -0.000003561 27 1 -0.000006110 -0.000003568 -0.000000473 28 1 -0.000001360 0.000000101 0.000000710 29 1 0.000000276 0.000000024 0.000000430 30 1 0.000000380 -0.000000309 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010890 RMS 0.000004129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013692 RMS 0.000003670 Search for a saddle point. Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00224 0.00120 0.01269 0.01754 0.01757 Eigenvalues --- 0.01992 0.01997 0.02008 0.02048 0.02067 Eigenvalues --- 0.02083 0.02086 0.02118 0.02126 0.02130 Eigenvalues --- 0.02132 0.02133 0.02136 0.02147 0.02149 Eigenvalues --- 0.02161 0.02164 0.02167 0.02168 0.02524 Eigenvalues --- 0.02684 0.03838 0.15945 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16051 Eigenvalues --- 0.16521 0.21995 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22024 0.22398 0.23476 0.23534 Eigenvalues --- 0.24996 0.25218 0.27376 0.34735 0.34857 Eigenvalues --- 0.34877 0.35076 0.35076 0.35085 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35274 0.35290 0.36755 0.36935 0.41109 Eigenvalues --- 0.41145 0.41642 0.41654 0.43854 0.44853 Eigenvalues --- 0.44874 0.45287 0.45294 0.46348 0.46359 Eigenvalues --- 0.47005 0.47010 0.54188 0.55598 Eigenvectors required to have negative eigenvalues: D33 D35 D34 D36 D41 1 0.47141 0.42936 0.42232 0.38028 0.20157 D42 D43 D25 D27 D44 1 0.19850 0.15382 0.15362 0.15265 0.15076 RFO step: Lambda0=6.369990147D-11 Lambda=-1.27439114D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020019 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R2 2.63251 0.00000 0.00000 0.00000 0.00000 2.63251 R3 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R4 2.64328 -0.00001 0.00000 -0.00001 -0.00001 2.64327 R5 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R6 2.62801 0.00000 0.00000 0.00000 0.00000 2.62801 R7 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R8 2.66497 0.00001 0.00000 0.00002 0.00002 2.66499 R9 2.05217 -0.00001 0.00000 -0.00001 -0.00001 2.05216 R10 2.66200 -0.00000 0.00000 -0.00001 -0.00001 2.66199 R11 2.76415 0.00001 0.00000 0.00003 0.00003 2.76419 R12 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R13 2.55774 0.00000 0.00000 0.00001 0.00001 2.55775 R14 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R15 2.74975 -0.00001 0.00000 -0.00001 -0.00001 2.74974 R16 2.05699 -0.00001 0.00000 -0.00002 -0.00002 2.05697 R17 2.55773 0.00000 0.00000 0.00001 0.00001 2.55774 R18 2.05699 -0.00000 0.00000 -0.00002 -0.00002 2.05697 R19 2.76415 0.00001 0.00000 0.00004 0.00004 2.76419 R20 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R21 2.66497 0.00001 0.00000 0.00002 0.00002 2.66499 R22 2.66200 -0.00001 0.00000 -0.00001 -0.00001 2.66199 R23 2.62800 0.00000 0.00000 0.00001 0.00001 2.62801 R24 2.05217 -0.00001 0.00000 -0.00002 -0.00002 2.05216 R25 2.64328 -0.00001 0.00000 -0.00001 -0.00001 2.64327 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63251 -0.00000 0.00000 -0.00000 -0.00000 2.63251 R30 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09596 0.00000 0.00000 0.00001 0.00001 2.09597 A2 2.09747 -0.00000 0.00000 -0.00001 -0.00001 2.09746 A3 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A4 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A5 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A6 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A7 2.10360 -0.00000 0.00000 -0.00001 -0.00001 2.10359 A8 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A9 2.08613 0.00000 0.00000 0.00001 0.00001 2.08614 A10 2.11131 0.00000 0.00000 0.00001 0.00001 2.11133 A11 2.07883 -0.00000 0.00000 -0.00002 -0.00002 2.07881 A12 2.09304 0.00000 0.00000 0.00000 0.00000 2.09305 A13 2.05311 -0.00000 0.00000 -0.00002 -0.00002 2.05310 A14 2.15894 0.00001 0.00000 0.00004 0.00004 2.15898 A15 2.07113 -0.00001 0.00000 -0.00002 -0.00002 2.07111 A16 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A17 2.08830 0.00000 0.00000 0.00001 0.00001 2.08831 A18 2.07582 -0.00000 0.00000 -0.00001 -0.00001 2.07582 A19 2.22156 0.00001 0.00000 0.00003 0.00003 2.22159 A20 1.99439 0.00000 0.00000 0.00001 0.00001 1.99440 A21 2.06724 -0.00001 0.00000 -0.00004 -0.00004 2.06719 A22 2.22084 -0.00001 0.00000 -0.00002 -0.00002 2.22082 A23 2.06616 0.00001 0.00000 0.00003 0.00003 2.06620 A24 1.99618 -0.00000 0.00000 -0.00001 -0.00001 1.99617 A25 2.22084 -0.00001 0.00000 -0.00002 -0.00002 2.22082 A26 1.99617 -0.00000 0.00000 0.00000 0.00000 1.99617 A27 2.06618 0.00001 0.00000 0.00002 0.00002 2.06620 A28 2.22159 -0.00000 0.00000 0.00000 0.00000 2.22159 A29 2.06723 -0.00001 0.00000 -0.00004 -0.00004 2.06719 A30 1.99436 0.00001 0.00000 0.00003 0.00003 1.99440 A31 2.15896 0.00000 0.00000 0.00002 0.00002 2.15898 A32 2.07112 -0.00000 0.00000 -0.00001 -0.00001 2.07111 A33 2.05310 -0.00000 0.00000 -0.00001 -0.00001 2.05309 A34 2.11131 0.00000 0.00000 0.00001 0.00001 2.11133 A35 2.09306 -0.00000 0.00000 -0.00001 -0.00001 2.09305 A36 2.07882 -0.00000 0.00000 -0.00001 -0.00001 2.07881 A37 2.10360 -0.00000 0.00000 -0.00001 -0.00001 2.10359 A38 2.08612 0.00000 0.00000 0.00002 0.00002 2.08614 A39 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A40 2.08333 0.00000 0.00000 0.00000 0.00000 2.08334 A41 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A42 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A43 2.09596 0.00000 0.00000 0.00001 0.00001 2.09597 A44 2.09747 -0.00000 0.00000 -0.00001 -0.00001 2.09747 A45 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A46 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A47 2.07582 -0.00000 0.00000 -0.00001 -0.00001 2.07582 A48 2.08830 0.00000 0.00000 0.00001 0.00001 2.08831 D1 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D4 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D11 3.14159 -0.00000 0.00000 0.00001 0.00001 3.14159 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D15 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14159 D16 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D17 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D18 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D19 -3.14153 -0.00000 0.00000 -0.00003 -0.00003 -3.14156 D20 0.00006 -0.00000 0.00000 -0.00003 -0.00003 0.00003 D21 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D22 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D23 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D25 -0.00031 -0.00000 0.00000 0.00010 0.00010 -0.00020 D26 3.14126 0.00000 0.00000 0.00013 0.00013 3.14139 D27 3.14129 0.00000 0.00000 0.00010 0.00010 3.14139 D28 -0.00034 0.00000 0.00000 0.00013 0.00013 -0.00020 D29 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D30 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D31 0.00004 -0.00000 0.00000 -0.00004 -0.00004 0.00000 D32 -3.14154 -0.00000 0.00000 -0.00007 -0.00007 3.14158 D33 -0.00011 -0.00000 0.00000 -0.00006 -0.00006 -0.00017 D34 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D35 3.14147 -0.00000 0.00000 -0.00003 -0.00003 3.14144 D36 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00018 D37 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D38 0.00017 -0.00000 0.00000 -0.00008 -0.00008 0.00009 D39 0.00011 -0.00000 0.00000 -0.00007 -0.00007 0.00004 D40 -3.14133 -0.00001 0.00000 -0.00014 -0.00014 -3.14147 D41 -0.00014 -0.00000 0.00000 0.00026 0.00026 0.00012 D42 3.14144 0.00000 0.00000 0.00026 0.00026 -3.14149 D43 3.14131 0.00000 0.00000 0.00033 0.00033 -3.14155 D44 -0.00030 0.00000 0.00000 0.00032 0.00032 0.00002 D45 -3.14148 -0.00000 0.00000 -0.00004 -0.00004 -3.14152 D46 0.00030 -0.00001 0.00000 -0.00012 -0.00012 0.00018 D47 0.00013 -0.00000 0.00000 -0.00003 -0.00003 0.00009 D48 -3.14128 -0.00001 0.00000 -0.00011 -0.00011 -3.14139 D49 3.14150 0.00000 0.00000 0.00003 0.00003 3.14152 D50 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D51 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D52 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D53 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D54 3.14157 -0.00000 0.00000 0.00003 0.00003 3.14159 D55 3.14136 0.00000 0.00000 0.00009 0.00009 3.14145 D56 -0.00021 0.00000 0.00000 0.00010 0.00010 -0.00010 D57 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D58 3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14159 D59 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D60 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D61 0.00007 -0.00000 0.00000 -0.00003 -0.00003 0.00003 D62 -3.14150 -0.00000 0.00000 -0.00004 -0.00004 -3.14155 D63 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D64 0.00005 -0.00000 0.00000 -0.00004 -0.00004 0.00001 D65 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00003 D66 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D67 3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14158 D68 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-6.340106D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R7 R(3,28) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4102 -DE/DX = 0.0 ! ! R9 R(4,27) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4087 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4627 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3535 -DE/DX = 0.0 ! ! R14 R(8,26) 1.0896 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4551 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0885 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3535 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0885 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4627 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0896 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4102 -DE/DX = 0.0 ! ! R22 R(12,17) 1.4087 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3907 -DE/DX = 0.0 ! ! R24 R(13,22) 1.086 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3988 -DE/DX = 0.0 ! ! R26 R(14,21) 1.087 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3954 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0865 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3931 -DE/DX = 0.0 ! ! R30 R(16,19) 1.0869 -DE/DX = 0.0 ! ! R31 R(17,18) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0895 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.1763 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.7342 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3665 -DE/DX = 0.0 ! ! A5 A(1,2,29) 120.3713 -DE/DX = 0.0 ! ! A6 A(3,2,29) 120.2622 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5271 -DE/DX = 0.0 ! ! A8 A(2,3,28) 119.9466 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.5263 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9692 -DE/DX = 0.0 ! ! A11 A(3,4,27) 119.1083 -DE/DX = 0.0 ! ! A12 A(5,4,27) 119.9225 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.6347 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.6981 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.6672 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.413 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.651 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.936 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.2859 -DE/DX = 0.0 ! ! A20 A(5,8,26) 114.2702 -DE/DX = 0.0 ! ! A21 A(9,8,26) 118.4439 -DE/DX = 0.0 ! ! A22 A(8,9,10) 127.2447 -DE/DX = 0.0 ! ! A23 A(8,9,25) 118.3825 -DE/DX = 0.0 ! ! A24 A(10,9,25) 114.3727 -DE/DX = 0.0 ! ! A25 A(9,10,11) 127.2446 -DE/DX = 0.0 ! ! A26 A(9,10,24) 114.3722 -DE/DX = 0.0 ! ! A27 A(11,10,24) 118.3832 -DE/DX = 0.0 ! ! A28 A(10,11,12) 127.2877 -DE/DX = 0.0 ! ! A29 A(10,11,23) 118.4436 -DE/DX = 0.0 ! ! A30 A(12,11,23) 114.2687 -DE/DX = 0.0 ! ! A31 A(11,12,13) 123.6996 -DE/DX = 0.0 ! ! A32 A(11,12,17) 118.6662 -DE/DX = 0.0 ! ! A33 A(13,12,17) 117.6342 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.9693 -DE/DX = 0.0 ! ! A35 A(12,13,22) 119.9233 -DE/DX = 0.0 ! ! A36 A(14,13,22) 119.1074 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.5274 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.5262 -DE/DX = 0.0 ! ! A39 A(15,14,21) 119.9465 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.3663 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.2622 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.3715 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0894 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1764 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.7342 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.4134 -DE/DX = 0.0 ! ! A47 A(12,17,18) 118.9359 -DE/DX = 0.0 ! ! A48 A(16,17,18) 119.6507 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0008 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9994 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.9988 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9998 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -180.0002 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0006 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0007 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) 179.9994 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.9996 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) -0.0003 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0005 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) 179.9972 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) 179.9995 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) -0.0028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.9987 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) -179.9963 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) 0.0037 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.9991 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.9988 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -0.0008 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -0.0175 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) 179.9808 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 179.9824 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) -0.0192 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -179.9993 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) 0.0013 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) 0.0024 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) 180.003 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) -0.0063 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) 179.9887 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) 179.9931 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) -0.0119 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) -179.9989 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) 0.0098 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) 0.0062 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) -179.9851 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) -0.008 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) -180.0089 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) -180.0163 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) -0.0173 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) -179.9936 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) 0.017 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) 0.0073 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) -179.9821 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) 179.9945 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) -0.0034 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) -0.0064 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) 179.9957 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -0.0028 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) 179.9985 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) 179.9867 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) -0.012 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) -0.0029 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) -180.0008 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) 179.9958 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) -0.0022 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.0038 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) -179.9948 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) 180.0018 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) 0.0031 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) 0.0009 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) 179.9988 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) -180.0004 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) -0.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082221 -0.000468 0.170857 2 6 0 0.008847 0.000059 1.563282 3 6 0 1.270039 0.000608 2.168207 4 6 0 2.425021 0.000616 1.393602 5 6 0 2.354185 0.000064 -0.014857 6 6 0 1.074967 -0.000463 -0.604734 7 1 0 0.995673 -0.000880 -1.689585 8 6 0 3.528835 0.000011 -0.886505 9 6 0 4.829004 0.000792 -0.510324 10 6 0 5.996910 0.000753 -1.378270 11 6 0 6.011702 -0.000190 -2.731684 12 6 0 7.185065 -0.000253 -3.605058 13 6 0 8.513271 0.000868 -3.131091 14 6 0 9.588021 0.000877 -4.013644 15 6 0 9.372475 -0.000290 -5.395703 16 6 0 8.065461 -0.001529 -5.884423 17 6 0 6.989128 -0.001517 -5.000037 18 1 0 5.973227 -0.002467 -5.388795 19 1 0 7.882809 -0.002528 -6.955843 20 1 0 10.215351 -0.000264 -6.081341 21 1 0 10.602256 0.001777 -3.622650 22 1 0 8.707153 0.001566 -2.062576 23 1 0 5.059379 -0.000865 -3.261082 24 1 0 6.948857 0.001675 -0.850394 25 1 0 5.059881 0.001533 0.553419 26 1 0 3.296592 -0.000781 -1.951044 27 1 0 3.392247 0.001093 1.887350 28 1 0 1.351957 0.001031 3.252107 29 1 0 -0.890721 0.000049 2.172640 30 1 0 -1.055461 -0.000877 -0.312990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395400 0.000000 3 C 2.412057 1.398764 0.000000 4 C 2.789511 2.422124 1.390682 0.000000 5 C 2.443474 2.826859 2.437446 1.410239 0.000000 6 C 1.393064 2.415969 2.779795 2.411637 1.408671 7 H 2.150139 3.399259 3.867536 3.398393 2.156448 8 C 3.762677 4.288562 3.799135 2.533237 1.462728 9 C 4.958240 5.247262 4.454297 3.066605 2.523929 10 C 6.273407 6.671553 5.909383 4.521246 3.889517 11 C 6.749862 7.381124 6.818526 5.466467 4.556158 12 C 8.189687 8.843632 8.265478 6.902508 6.018882 13 C 9.207895 9.714028 8.974796 7.585488 6.902554 14 C 10.536775 11.084344 10.363595 8.974791 8.265512 15 C 10.971685 11.666404 11.084322 9.713999 8.843636 16 C 10.151410 10.971660 10.536726 9.207834 8.189656 17 C 8.760258 9.581308 9.170153 7.855551 6.806960 18 H 8.220596 9.159979 8.901027 7.654455 6.478942 19 H 10.687916 11.600636 11.268408 9.975003 8.873724 20 H 12.046991 12.751980 12.168552 10.796482 9.929762 21 H 11.337934 11.794668 10.982910 9.593225 9.002602 22 H 9.068700 9.423766 8.556295 7.170101 6.674830 23 H 6.181768 6.984436 6.620897 5.348450 4.225642 24 H 7.104858 7.347759 6.431246 5.049813 4.670025 25 H 5.156314 5.150997 4.119520 2.765573 2.764730 26 H 3.989842 4.812458 4.590767 3.456341 2.153358 27 H 3.875343 3.398885 2.140712 1.085962 2.167017 28 H 3.398673 2.157795 1.086991 2.146045 3.417238 29 H 2.158891 1.086527 2.160765 3.406031 3.913382 30 H 1.086878 2.157116 3.400632 3.876366 3.422656 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 C 2.469992 2.657414 0.000000 9 C 3.755224 4.010622 1.353496 0.000000 10 C 4.982357 5.010917 2.516590 1.455106 0.000000 11 C 5.375431 5.123136 3.093430 2.516588 1.353495 12 C 6.806999 6.479013 4.556155 3.889524 2.523945 13 C 7.855624 7.654556 5.466513 4.521309 3.066668 14 C 9.170210 8.901107 6.818558 5.909441 4.454355 15 C 9.581337 9.160029 7.381124 6.671586 5.247305 16 C 8.760257 8.220618 6.749826 6.273403 4.958257 17 C 7.368580 6.846941 5.375386 4.982335 3.755222 18 H 6.846911 6.201630 5.123054 5.010862 4.010596 19 H 9.310386 8.669840 7.469536 7.132352 5.887779 20 H 10.655508 10.212248 8.467339 7.749127 6.317763 21 H 9.993851 9.799143 7.584180 6.558736 5.123130 22 H 7.770171 7.720496 5.310190 4.177263 2.795298 23 H 4.788707 4.356984 2.825098 2.760388 2.103318 24 H 5.879025 6.012042 3.420213 2.146957 1.088511 25 H 4.149803 4.642075 2.101782 1.088510 2.146962 26 H 2.597723 2.315727 1.089578 2.103322 2.760397 27 H 3.402980 4.305582 2.777215 2.795194 4.177145 28 H 3.866776 4.954519 4.676206 5.123060 6.558657 29 H 3.402608 4.298286 5.375020 6.317718 7.749092 30 H 2.150312 2.470255 4.620032 5.887773 7.132374 11 12 13 14 15 11 C 0.000000 12 C 1.462725 0.000000 13 C 2.533254 1.410240 0.000000 14 C 3.799143 2.437446 1.390680 0.000000 15 C 4.288566 2.826866 2.422127 1.398766 0.000000 16 C 3.762670 2.443481 2.789512 2.412055 1.395398 17 C 2.469977 1.408672 2.411633 2.779788 2.415967 18 H 2.657391 2.156449 3.398391 3.867529 3.399255 19 H 4.620018 3.422661 3.876367 3.400631 2.157116 20 H 5.375023 3.913389 3.406033 2.160767 1.086527 21 H 4.676218 3.417238 2.146041 1.086992 2.157796 22 H 2.777259 2.167028 1.085963 2.140701 3.398881 23 H 1.089579 2.153337 3.456338 4.590747 4.812422 24 H 2.101788 2.764773 2.765677 4.119629 5.151093 25 H 3.420215 4.670047 5.049902 6.431339 7.347824 26 H 2.825105 4.225634 5.348481 6.620907 6.984414 27 H 5.310086 6.674729 7.170050 8.556246 9.423692 28 H 7.584126 9.002547 9.593207 10.982891 11.794631 29 H 8.467339 9.929759 10.796510 12.168572 12.751981 30 H 7.469596 8.873780 9.975085 11.268476 11.600682 16 17 18 19 20 16 C 0.000000 17 C 1.393065 0.000000 18 H 2.150136 1.087744 0.000000 19 H 1.086878 2.150313 2.470251 0.000000 20 H 2.158891 3.402608 4.298283 2.491087 0.000000 21 H 3.398671 3.866769 4.954513 4.301813 2.488948 22 H 3.875344 3.402983 4.305589 4.962220 4.292452 23 H 3.989793 2.597671 2.315661 4.650056 5.876897 24 H 5.156380 4.149839 4.642085 6.176470 6.167074 25 H 7.104880 5.879020 6.011999 8.022341 8.402316 26 H 6.181713 4.788651 4.356893 6.788329 8.057828 27 H 9.068593 7.770048 7.720347 9.918025 10.490700 28 H 11.337871 9.993777 9.799048 12.118345 12.871403 29 H 12.046968 10.655483 10.212203 12.661123 13.837379 30 H 10.687940 9.310414 8.669848 11.136434 12.661165 21 22 23 24 25 21 H 0.000000 22 H 2.454638 0.000000 23 H 5.554659 3.839620 0.000000 24 H 4.586145 2.135647 3.062931 0.000000 25 H 6.939559 4.488432 3.814502 2.353491 0.000000 26 H 7.494465 5.411711 2.196273 3.814508 3.062928 27 H 9.074377 6.621943 5.411624 4.488286 2.135503 28 H 11.525203 9.074401 7.494438 6.939438 4.586024 29 H 12.871438 10.490769 8.057855 8.402245 6.166972 30 H 12.118425 9.918149 6.788410 8.022338 6.176414 26 27 28 29 30 26 H 0.000000 27 H 3.839586 0.000000 28 H 5.554673 2.454658 0.000000 29 H 5.876934 4.292460 2.488947 0.000000 30 H 4.650117 4.962218 4.301812 2.491084 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.075719 1.390601 0.000345 2 6 0 -5.833200 0.218695 -0.000012 3 6 0 -5.181781 -1.019123 -0.000341 4 6 0 -3.792725 -1.086352 -0.000326 5 6 0 -3.009441 0.086354 0.000009 6 6 0 -3.684303 1.322846 0.000356 7 1 0 -3.100839 2.240864 0.000633 8 6 0 -1.546713 0.085280 0.000014 9 6 0 -0.727566 -0.992193 0.000042 10 6 0 0.727541 -0.992215 0.000062 11 6 0 1.546717 0.085234 -0.000063 12 6 0 3.009441 0.086314 -0.000066 13 6 0 3.792763 -1.086369 0.000231 14 6 0 5.181814 -1.019100 0.000344 15 6 0 5.833204 0.218736 0.000107 16 6 0 5.075691 1.390619 -0.000308 17 6 0 3.684277 1.322823 -0.000402 18 1 0 3.100791 2.240827 -0.000706 19 1 0 5.568189 2.359510 -0.000581 20 1 0 6.918691 0.266269 0.000210 21 1 0 5.762630 -1.937905 0.000598 22 1 0 3.311012 -2.059627 0.000199 23 1 0 1.098150 1.078194 -0.000032 24 1 0 1.176714 -1.983729 0.000279 25 1 0 -1.176777 -1.983689 0.000042 26 1 0 -1.098123 1.078229 -0.000036 27 1 0 -3.310931 -2.059588 -0.000539 28 1 0 -5.762573 -1.937943 -0.000611 29 1 0 -6.918688 0.266202 -0.000032 30 1 0 -5.568245 2.359478 0.000623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3542281 0.1526607 0.1433642 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19897 -10.19897 -10.19240 -10.19217 -10.19154 Alpha occ. eigenvalues -- -10.19141 -10.19014 -10.19014 -10.18970 -10.18970 Alpha occ. eigenvalues -- -10.18919 -10.18919 -10.18896 -10.18896 -10.18880 Alpha occ. eigenvalues -- -10.18880 -0.85664 -0.85471 -0.81017 -0.77789 Alpha occ. eigenvalues -- -0.74603 -0.74369 -0.74203 -0.69946 -0.64276 Alpha occ. eigenvalues -- -0.61100 -0.60383 -0.59328 -0.57519 -0.53267 Alpha occ. eigenvalues -- -0.52132 -0.50393 -0.47868 -0.46333 -0.45815 Alpha occ. eigenvalues -- -0.44229 -0.43767 -0.42049 -0.41947 -0.41383 Alpha occ. eigenvalues -- -0.41290 -0.37390 -0.37378 -0.36983 -0.36318 Alpha occ. eigenvalues -- -0.34773 -0.34153 -0.33882 -0.33186 -0.32501 Alpha occ. eigenvalues -- -0.28619 -0.24997 -0.24986 -0.24610 -0.19175 Alpha virt. eigenvalues -- -0.06299 -0.00320 0.00189 0.00380 0.04622 Alpha virt. eigenvalues -- 0.08929 0.09376 0.09622 0.10549 0.12474 Alpha virt. eigenvalues -- 0.12570 0.14692 0.15476 0.16358 0.16803 Alpha virt. eigenvalues -- 0.17301 0.17821 0.18364 0.18762 0.21083 Alpha virt. eigenvalues -- 0.21203 0.26072 0.26201 0.27451 0.28205 Alpha virt. eigenvalues -- 0.29995 0.30435 0.31430 0.33109 0.33836 Alpha virt. eigenvalues -- 0.35093 0.37040 0.41272 0.42124 0.44044 Alpha virt. eigenvalues -- 0.49018 0.50930 0.50993 0.52066 0.52747 Alpha virt. eigenvalues -- 0.54120 0.54973 0.55236 0.56192 0.56998 Alpha virt. eigenvalues -- 0.57432 0.57539 0.57904 0.58159 0.59164 Alpha virt. eigenvalues -- 0.59269 0.59855 0.59965 0.60304 0.60439 Alpha virt. eigenvalues -- 0.61491 0.61704 0.61864 0.62562 0.62642 Alpha virt. eigenvalues -- 0.63665 0.64848 0.65313 0.65774 0.66779 Alpha virt. eigenvalues -- 0.68224 0.71152 0.72577 0.74955 0.77148 Alpha virt. eigenvalues -- 0.78515 0.81159 0.82406 0.83301 0.83429 Alpha virt. eigenvalues -- 0.83903 0.84213 0.84612 0.85249 0.86185 Alpha virt. eigenvalues -- 0.88865 0.90591 0.90978 0.92176 0.92225 Alpha virt. eigenvalues -- 0.94188 0.94225 0.94924 0.94927 0.97468 Alpha virt. eigenvalues -- 0.98317 1.00884 1.01918 1.04244 1.05331 Alpha virt. eigenvalues -- 1.05936 1.09486 1.11416 1.11880 1.13817 Alpha virt. eigenvalues -- 1.16448 1.18169 1.18500 1.19878 1.22386 Alpha virt. eigenvalues -- 1.23117 1.25138 1.25706 1.28907 1.32101 Alpha virt. eigenvalues -- 1.32459 1.32682 1.36272 1.43439 1.43517 Alpha virt. eigenvalues -- 1.43987 1.44022 1.46201 1.46501 1.47692 Alpha virt. eigenvalues -- 1.48359 1.49361 1.49361 1.51358 1.51455 Alpha virt. eigenvalues -- 1.51576 1.52662 1.57811 1.58460 1.68813 Alpha virt. eigenvalues -- 1.73691 1.78026 1.79717 1.80681 1.80989 Alpha virt. eigenvalues -- 1.82132 1.84891 1.88041 1.89866 1.90047 Alpha virt. eigenvalues -- 1.91226 1.92019 1.92049 1.95462 1.97790 Alpha virt. eigenvalues -- 1.97957 2.00729 2.03610 2.05217 2.05497 Alpha virt. eigenvalues -- 2.09311 2.11171 2.12357 2.13921 2.14274 Alpha virt. eigenvalues -- 2.14346 2.15839 2.16347 2.17145 2.21478 Alpha virt. eigenvalues -- 2.24666 2.25172 2.26693 2.28552 2.31006 Alpha virt. eigenvalues -- 2.31374 2.31675 2.36406 2.36427 2.41345 Alpha virt. eigenvalues -- 2.47595 2.49989 2.52132 2.53074 2.57297 Alpha virt. eigenvalues -- 2.59054 2.59453 2.64029 2.65107 2.65658 Alpha virt. eigenvalues -- 2.67077 2.68852 2.72628 2.73886 2.75064 Alpha virt. eigenvalues -- 2.75663 2.76545 2.77856 2.84790 2.89882 Alpha virt. eigenvalues -- 2.94452 3.00833 3.15681 3.17387 3.23922 Alpha virt. eigenvalues -- 3.41582 3.43704 4.07071 4.08486 4.09409 Alpha virt. eigenvalues -- 4.10521 4.11580 4.12020 4.12567 4.20454 Alpha virt. eigenvalues -- 4.22564 4.33018 4.33027 4.36776 4.42412 Alpha virt. eigenvalues -- 4.51802 4.71168 4.73178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873482 0.547390 -0.024794 -0.043100 -0.010917 0.507942 2 C 0.547390 4.862366 0.541746 -0.036448 -0.033658 -0.034894 3 C -0.024794 0.541746 4.870270 0.521148 -0.009394 -0.046570 4 C -0.043100 -0.036448 0.521148 5.027497 0.523140 -0.062997 5 C -0.010917 -0.033658 -0.009394 0.523140 4.583986 0.504307 6 C 0.507942 -0.034894 -0.046570 -0.062997 0.504307 5.045745 7 H -0.046491 0.004828 0.000319 0.006296 -0.044307 0.353088 8 C 0.006356 0.000465 0.007173 -0.066891 0.400585 -0.040125 9 C -0.000299 0.000020 0.000147 -0.015392 -0.011042 0.007527 10 C 0.000002 0.000000 -0.000002 0.000443 0.003213 -0.000196 11 C -0.000000 -0.000000 0.000000 -0.000012 0.000232 0.000017 12 C 0.000000 0.000000 -0.000000 -0.000000 -0.000002 0.000000 13 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 H -0.000000 0.000000 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 H -0.000000 0.000000 -0.000000 0.000001 0.000124 -0.000006 24 H -0.000000 0.000000 -0.000000 0.000002 -0.000102 0.000001 25 H 0.000008 -0.000007 0.000111 0.003553 -0.012975 0.000125 26 H 0.000340 -0.000008 -0.000156 0.006457 -0.044329 -0.010463 27 H 0.000232 0.004891 -0.048964 0.350215 -0.036409 0.006525 28 H 0.004568 -0.042982 0.357404 -0.038908 0.003155 0.000877 29 H -0.042881 0.358913 -0.042866 0.004730 0.000670 0.004663 30 H 0.357285 -0.043036 0.004611 0.000807 0.003342 -0.038658 7 8 9 10 11 12 1 C -0.046491 0.006356 -0.000299 0.000002 -0.000000 0.000000 2 C 0.004828 0.000465 0.000020 0.000000 -0.000000 0.000000 3 C 0.000319 0.007173 0.000147 -0.000002 0.000000 -0.000000 4 C 0.006296 -0.066891 -0.015392 0.000443 -0.000012 -0.000000 5 C -0.044307 0.400585 -0.011042 0.003213 0.000232 -0.000002 6 C 0.353088 -0.040125 0.007527 -0.000196 0.000017 0.000000 7 H 0.607236 -0.010878 0.000232 -0.000005 -0.000002 -0.000000 8 C -0.010878 5.059796 0.569790 -0.019179 -0.020154 0.000232 9 C 0.000232 0.569790 4.937148 0.415111 -0.019177 0.003213 10 C -0.000005 -0.019179 0.415111 4.937155 0.569786 -0.011043 11 C -0.000002 -0.020154 -0.019177 0.569786 5.059793 0.400588 12 C -0.000000 0.000232 0.003213 -0.011043 0.400588 4.583985 13 C -0.000000 -0.000012 0.000443 -0.015392 -0.066893 0.523136 14 C 0.000000 0.000000 -0.000002 0.000147 0.007172 -0.009393 15 C 0.000000 -0.000000 0.000000 0.000020 0.000465 -0.033658 16 C -0.000000 -0.000000 0.000002 -0.000299 0.006356 -0.010918 17 C 0.000000 0.000017 -0.000196 0.007528 -0.040121 0.504304 18 H 0.000000 -0.000002 -0.000005 0.000232 -0.010879 -0.044307 19 H 0.000000 -0.000000 -0.000000 0.000002 -0.000169 0.003342 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000006 0.000670 21 H -0.000000 -0.000000 -0.000000 0.000004 -0.000186 0.003155 22 H -0.000000 0.000002 0.000037 0.005234 -0.014692 -0.036410 23 H -0.000000 0.004370 -0.011804 -0.057021 0.348785 -0.044330 24 H 0.000000 0.005627 -0.042106 0.355348 -0.054444 -0.012974 25 H 0.000007 -0.054444 0.355347 -0.042105 0.005626 -0.000102 26 H 0.008268 0.348786 -0.057020 -0.011804 0.004369 0.000124 27 H -0.000173 -0.014694 0.005234 0.000037 0.000002 0.000000 28 H 0.000018 -0.000186 0.000004 -0.000000 -0.000000 -0.000000 29 H -0.000180 0.000006 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.005698 -0.000169 0.000002 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 2 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 8 C -0.000012 0.000000 -0.000000 -0.000000 0.000017 -0.000002 9 C 0.000443 -0.000002 0.000000 0.000002 -0.000196 -0.000005 10 C -0.015392 0.000147 0.000020 -0.000299 0.007528 0.000232 11 C -0.066893 0.007172 0.000465 0.006356 -0.040121 -0.010879 12 C 0.523136 -0.009393 -0.033658 -0.010918 0.504304 -0.044307 13 C 5.027501 0.521149 -0.036448 -0.043099 -0.062997 0.006296 14 C 0.521149 4.870268 0.541745 -0.024794 -0.046570 0.000319 15 C -0.036448 0.541745 4.862367 0.547390 -0.034893 0.004828 16 C -0.043099 -0.024794 0.547390 4.873482 0.507941 -0.046491 17 C -0.062997 -0.046570 -0.034893 0.507941 5.045748 0.353088 18 H 0.006296 0.000319 0.004828 -0.046491 0.353088 0.607236 19 H 0.000807 0.004611 -0.043036 0.357285 -0.038658 -0.005698 20 H 0.004730 -0.042865 0.358913 -0.042881 0.004663 -0.000180 21 H -0.038908 0.357404 -0.042982 0.004568 0.000877 0.000018 22 H 0.350217 -0.048965 0.004891 0.000232 0.006524 -0.000173 23 H 0.006458 -0.000156 -0.000008 0.000340 -0.010464 0.008269 24 H 0.003553 0.000111 -0.000007 0.000008 0.000125 0.000007 25 H 0.000002 -0.000000 0.000000 -0.000000 0.000001 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-0.054444 12 C 0.003342 0.000670 0.003155 -0.036410 -0.044330 -0.012974 13 C 0.000807 0.004730 -0.038908 0.350217 0.006458 0.003553 14 C 0.004611 -0.042865 0.357404 -0.048965 -0.000156 0.000111 15 C -0.043036 0.358913 -0.042982 0.004891 -0.000008 -0.000007 16 C 0.357285 -0.042881 0.004568 0.000232 0.000340 0.000008 17 C -0.038658 0.004663 0.000877 0.006524 -0.010464 0.000125 18 H -0.005698 -0.000180 0.000018 -0.000173 0.008269 0.000007 19 H 0.596700 -0.005462 -0.000189 0.000017 -0.000010 0.000000 20 H -0.005462 0.597984 -0.005415 -0.000179 -0.000000 -0.000000 21 H -0.000189 -0.005415 0.596915 -0.005598 0.000003 0.000007 22 H 0.000017 -0.000179 -0.005598 0.604720 -0.000066 0.004864 23 H -0.000010 -0.000000 0.000003 -0.000066 0.617165 0.006547 24 H 0.000000 -0.000000 0.000007 0.004864 0.006547 0.615670 25 H 0.000000 -0.000000 0.000000 0.000007 0.000014 -0.007202 26 H 0.000000 0.000000 0.000000 0.000001 0.004686 0.000014 27 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000007 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 0.000008 0.000340 0.000232 0.004568 -0.042881 0.357285 2 C -0.000007 -0.000008 0.004891 -0.042982 0.358913 -0.043036 3 C 0.000111 -0.000156 -0.048964 0.357404 -0.042866 0.004611 4 C 0.003553 0.006457 0.350215 -0.038908 0.004730 0.000807 5 C -0.012975 -0.044329 -0.036409 0.003155 0.000670 0.003342 6 C 0.000125 -0.010463 0.006525 0.000877 0.004663 -0.038658 7 H 0.000007 0.008268 -0.000173 0.000018 -0.000180 -0.005698 8 C -0.054444 0.348786 -0.014694 -0.000186 0.000006 -0.000169 9 C 0.355347 -0.057020 0.005234 0.000004 -0.000000 0.000002 10 C -0.042105 -0.011804 0.000037 -0.000000 -0.000000 -0.000000 11 C 0.005626 0.004369 0.000002 -0.000000 0.000000 -0.000000 12 C -0.000102 0.000124 0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000002 0.000001 0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000001 -0.000006 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 -0.000000 -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 0.000007 0.000001 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000014 0.004686 0.000001 0.000000 0.000000 0.000000 24 H -0.007202 0.000014 0.000007 0.000000 -0.000000 0.000000 25 H 0.615670 0.006547 0.004865 0.000007 -0.000000 0.000000 26 H 0.006547 0.617161 -0.000066 0.000003 -0.000000 -0.000010 27 H 0.004865 -0.000066 0.604720 -0.005598 -0.000179 0.000017 28 H 0.000007 0.000003 -0.005598 0.596915 -0.005415 -0.000189 29 H -0.000000 -0.000000 -0.000179 -0.005415 0.597984 -0.005462 30 H 0.000000 -0.000010 0.000017 -0.000189 -0.005462 0.596700 Mulliken charges: 1 1 C -0.129123 2 C -0.129585 3 C -0.130183 4 C -0.180539 5 C 0.180384 6 C -0.196907 7 H 0.127442 8 C -0.176467 9 C -0.137214 10 C -0.137215 11 C -0.176468 12 C 0.180391 13 C -0.180541 14 C -0.130181 15 C -0.129586 16 C -0.129122 17 C -0.196910 18 H 0.127442 19 H 0.130459 20 H 0.130017 21 H 0.130328 22 H 0.129337 23 H 0.127103 24 H 0.124946 25 H 0.124947 26 H 0.127104 27 H 0.129337 28 H 0.130328 29 H 0.130017 30 H 0.130458 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001335 2 C 0.000432 3 C 0.000145 4 C -0.051201 5 C 0.180384 6 C -0.069465 8 C -0.049363 9 C -0.012267 10 C -0.012269 11 C -0.049365 12 C 0.180391 13 C -0.051205 14 C 0.000147 15 C 0.000432 16 C 0.001337 17 C -0.069468 Electronic spatial extent (au): = 7053.4999 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0116 Z= 0.0000 Tot= 0.0116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.5503 YY= -82.1394 ZZ= -100.7736 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2708 YY= 5.6817 ZZ= -12.9525 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -0.4721 ZZZ= -0.0000 XYY= 0.0001 XXY= 0.4497 XXZ= 0.0022 XZZ= 0.0000 YZZ= -0.0184 YYZ= -0.0003 XYZ= -0.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8026.6916 YYYY= -666.4782 ZZZZ= -104.5243 XXXY= 0.0007 XXXZ= 0.0421 YYYX= -0.0000 YYYZ= 0.0003 ZZZX= 0.0002 ZZZY= -0.0000 XXYY= -1460.5282 XXZZ= -1669.6687 YYZZ= -149.3392 XXYZ= 0.0050 YYXZ= -0.0098 ZZXY= 0.0000 N-N= 8.732021834988D+02 E-N=-3.176674173067D+03 KE= 6.119922908411D+02 B after Tr= 0.004746 0.001680 0.006424 Rot= 1.000000 -0.000304 -0.000004 0.000202 Ang= -0.04 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 H,11,B22,10,A21,9,D20,0 H,10,B23,9,A22,8,D21,0 H,9,B24,8,A23,5,D22,0 H,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=1.39539986 B2=1.39876383 B3=1.39068207 B4=1.41023892 B5=1.39306381 B6=1.08774438 B7=1.46272758 B8=1.35349615 B9=1.45510624 B10=1.35349481 B11=1.46272466 B12=1.4102403 B13=1.39067955 B14=1.39876608 B15=1.39539822 B16=1.39306513 B17=1.08774434 B18=1.08687819 B19=1.08652678 B20=1.08699169 B21=1.08596285 B22=1.08957858 B23=1.08851103 B24=1.08851043 B25=1.08957834 B26=1.08596231 B27=1.08699146 B28=1.08652701 B29=1.08687832 A1=119.36649288 A2=120.52711877 A3=120.96920592 A4=120.08950453 A5=119.65100858 A6=118.66724197 A7=127.2859231 A8=127.24472682 A9=127.24457861 A10=127.287739 A11=123.69957573 A12=120.96931871 A13=120.52738422 A14=119.36627849 A15=120.08938873 A16=119.65065919 A17=120.17639426 A18=120.26221338 A19=119.5261539 A20=119.9232813 A21=118.44360099 A22=114.37221713 A23=118.38253095 A24=114.27022201 A25=119.9224887 A26=119.52631721 A27=120.37132598 A28=120.17628571 D1=-0.00067864 D2=-0.00045155 D3=0.00084422 D4=179.99977682 D5=179.99882089 D6=179.98243535 D7=-179.99931121 D8=-0.00632736 D9=-179.99891163 D10=-0.00798106 D11=-179.99362014 D12=-0.0027965 D13=-0.00288832 D14=0.00381534 D15=179.99881379 D16=-179.99481974 D17=179.9991506 D18=179.99854023 D19=-179.98205474 D20=0.00975616 D21=179.98872396 D22=0.001299 D23=-0.01923114 D24=-179.99630559 D25=179.9994809 D26=-179.99943844 D27=-179.99880381 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FTS\RB3LYP\6-31G(d)\C16H14\BESSELMAN\22-Apr-2024 \0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2v TS\\0,1\C,-0.0822 212092,-0.0004676407,0.1708567347\C,0.0088472477,0.000059407,1.5632816 049\C,1.2700391654,0.0006077229,2.1682071326\C,2.4250209146,0.00061550 42,1.3936015728\C,2.3541851746,0.0000637422,-0.014857086\C,1.074967214 6,-0.00046321,-0.604734484\H,0.9956725679,-0.0008795777,-1.689584712\C ,3.5288350832,0.0000113999,-0.8865047039\C,4.8290040903,0.0007923657,- 0.5103242123\C,5.9969098785,0.0007534341,-1.3782701977\C,6.0117015809, -0.0001903536,-2.7316838498\C,7.185064551,-0.000252538,-3.6050582099\C ,8.5132705794,0.0008679383,-3.1310907107\C,9.5880211044,0.0008765188,- 4.0136443541\C,9.3724752301,-0.0002899145,-5.3957026613\C,8.0654605006 ,-0.0015285652,-5.8844225745\C,6.9891278922,-0.0015169767,-5.000036585 9\H,5.9732274823,-0.0024672976,-5.3887951323\H,7.8828089491,-0.0025282 159,-6.9558429503\H,10.2153514064,-0.0002644117,-6.0813411938\H,10.602 2563914,0.001776845,-3.6226496004\H,8.7071527702,0.0015656614,-2.06257 56057\H,5.0593786946,-0.0008647829,-3.2610817693\H,6.9488565583,0.0016 753817,-0.8503943261\H,5.0598812527,0.0015330143,0.5534192466\H,3.2965 919211,-0.0007809219,-1.9510437779\H,3.3922472288,0.0010927579,1.88734 96541\H,1.3519574382,0.0010309144,3.2521073377\H,-0.8907212205,0.00004 91063,2.1726398864\H,-1.0554612966,-0.0008773077,-0.3129904059\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-618.1110145\RMSD=4.475e-09\RMSF=4.129 e-06\Dipole=0.0027289,0.0000038,0.0036563\Quadrupole=4.9852657,-9.6298 832,4.6446175,0.0057285,-0.5656394,0.0083139\PG=C01 [X(C16H14)]\\@ The archive entry for this job was punched. HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 32 minutes 50.1 seconds. Elapsed time: 0 days 0 hours 32 minutes 56.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 10:10:32 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" ------------------------------------------------ C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2v TS ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0822212092,-0.0004676407,0.1708567347 C,0,0.0088472477,0.000059407,1.5632816049 C,0,1.2700391654,0.0006077229,2.1682071326 C,0,2.4250209146,0.0006155042,1.3936015728 C,0,2.3541851746,0.0000637422,-0.014857086 C,0,1.0749672146,-0.00046321,-0.604734484 H,0,0.9956725679,-0.0008795777,-1.689584712 C,0,3.5288350832,0.0000113999,-0.8865047039 C,0,4.8290040903,0.0007923657,-0.5103242123 C,0,5.9969098785,0.0007534341,-1.3782701977 C,0,6.0117015809,-0.0001903536,-2.7316838498 C,0,7.185064551,-0.000252538,-3.6050582099 C,0,8.5132705794,0.0008679383,-3.1310907107 C,0,9.5880211044,0.0008765188,-4.0136443541 C,0,9.3724752301,-0.0002899145,-5.3957026613 C,0,8.0654605006,-0.0015285652,-5.8844225745 C,0,6.9891278922,-0.0015169767,-5.0000365859 H,0,5.9732274823,-0.0024672976,-5.3887951323 H,0,7.8828089491,-0.0025282159,-6.9558429503 H,0,10.2153514064,-0.0002644117,-6.0813411938 H,0,10.6022563914,0.001776845,-3.6226496004 H,0,8.7071527702,0.0015656614,-2.0625756057 H,0,5.0593786946,-0.0008647829,-3.2610817693 H,0,6.9488565583,0.0016753817,-0.8503943261 H,0,5.0598812527,0.0015330143,0.5534192466 H,0,3.2965919211,-0.0007809219,-1.9510437779 H,0,3.3922472288,0.0010927579,1.8873496541 H,0,1.3519574382,0.0010309144,3.2521073377 H,0,-0.8907212205,0.0000491063,2.1726398864 H,0,-1.0554612966,-0.0008773077,-0.3129904059 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3988 calculate D2E/DX2 analytically ! ! R5 R(2,29) 1.0865 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R7 R(3,28) 1.087 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4102 calculate D2E/DX2 analytically ! ! R9 R(4,27) 1.086 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4087 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4627 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3535 calculate D2E/DX2 analytically ! ! R14 R(8,26) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4551 calculate D2E/DX2 analytically ! ! R16 R(9,25) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3535 calculate D2E/DX2 analytically ! ! R18 R(10,24) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4627 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4102 calculate D2E/DX2 analytically ! ! R22 R(12,17) 1.4087 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3907 calculate D2E/DX2 analytically ! ! R24 R(13,22) 1.086 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3988 calculate D2E/DX2 analytically ! ! R26 R(14,21) 1.087 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.3954 calculate D2E/DX2 analytically ! ! R28 R(15,20) 1.0865 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.3931 calculate D2E/DX2 analytically ! ! R30 R(16,19) 1.0869 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0895 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 120.1763 calculate D2E/DX2 analytically ! ! A3 A(6,1,30) 119.7342 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3665 calculate D2E/DX2 analytically ! ! A5 A(1,2,29) 120.3713 calculate D2E/DX2 analytically ! ! A6 A(3,2,29) 120.2622 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5271 calculate D2E/DX2 analytically ! ! A8 A(2,3,28) 119.9466 calculate D2E/DX2 analytically ! ! A9 A(4,3,28) 119.5263 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.9692 calculate D2E/DX2 analytically ! ! A11 A(3,4,27) 119.1083 calculate D2E/DX2 analytically ! ! A12 A(5,4,27) 119.9225 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.6347 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.6981 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.6672 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.413 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.651 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.936 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 127.2859 calculate D2E/DX2 analytically ! ! A20 A(5,8,26) 114.2702 calculate D2E/DX2 analytically ! ! A21 A(9,8,26) 118.4439 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 127.2447 calculate D2E/DX2 analytically ! ! A23 A(8,9,25) 118.3825 calculate D2E/DX2 analytically ! ! A24 A(10,9,25) 114.3727 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 127.2446 calculate D2E/DX2 analytically ! ! A26 A(9,10,24) 114.3722 calculate D2E/DX2 analytically ! ! A27 A(11,10,24) 118.3832 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 127.2877 calculate D2E/DX2 analytically ! ! A29 A(10,11,23) 118.4436 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 114.2687 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 123.6996 calculate D2E/DX2 analytically ! ! A32 A(11,12,17) 118.6662 calculate D2E/DX2 analytically ! ! A33 A(13,12,17) 117.6342 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.9693 calculate D2E/DX2 analytically ! ! A35 A(12,13,22) 119.9233 calculate D2E/DX2 analytically ! ! A36 A(14,13,22) 119.1074 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.5274 calculate D2E/DX2 analytically ! ! A38 A(13,14,21) 119.5262 calculate D2E/DX2 analytically ! ! A39 A(15,14,21) 119.9465 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 119.3663 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 120.2622 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 120.3715 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 120.0894 calculate D2E/DX2 analytically ! ! A44 A(15,16,19) 120.1764 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 119.7342 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.4134 calculate D2E/DX2 analytically ! ! A47 A(12,17,18) 118.9359 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 119.6507 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0008 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,29) -179.9994 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -179.9988 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,29) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.9998 calculate D2E/DX2 analytically ! ! D7 D(30,1,6,5) 179.9998 calculate D2E/DX2 analytically ! ! D8 D(30,1,6,7) -0.0006 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0007 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,28) 179.9994 calculate D2E/DX2 analytically ! ! D11 D(29,2,3,4) 179.9996 calculate D2E/DX2 analytically ! ! D12 D(29,2,3,28) -0.0003 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0005 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,27) 179.9972 calculate D2E/DX2 analytically ! ! D15 D(28,3,4,5) 179.9995 calculate D2E/DX2 analytically ! ! D16 D(28,3,4,27) -0.0028 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0014 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -179.9987 calculate D2E/DX2 analytically ! ! D19 D(27,4,5,6) -179.9963 calculate D2E/DX2 analytically ! ! D20 D(27,4,5,8) 0.0037 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0012 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.9991 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 179.9988 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -0.0008 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) -0.0175 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,26) 179.9808 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 179.9824 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,26) -0.0192 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) -179.9993 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,25) 0.0013 calculate D2E/DX2 analytically ! ! D31 D(26,8,9,10) 0.0024 calculate D2E/DX2 analytically ! ! D32 D(26,8,9,25) -179.997 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,11) -0.0063 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,24) 179.9887 calculate D2E/DX2 analytically ! ! D35 D(25,9,10,11) 179.9931 calculate D2E/DX2 analytically ! ! D36 D(25,9,10,24) -0.0119 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,12) -179.9989 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,23) 0.0098 calculate D2E/DX2 analytically ! ! D39 D(24,10,11,12) 0.0062 calculate D2E/DX2 analytically ! ! D40 D(24,10,11,23) -179.9851 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,13) -0.008 calculate D2E/DX2 analytically ! ! D42 D(10,11,12,17) 179.9911 calculate D2E/DX2 analytically ! ! D43 D(23,11,12,13) 179.9837 calculate D2E/DX2 analytically ! ! D44 D(23,11,12,17) -0.0173 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,14) -179.9936 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,22) 0.017 calculate D2E/DX2 analytically ! ! D47 D(17,12,13,14) 0.0073 calculate D2E/DX2 analytically ! ! D48 D(17,12,13,22) -179.9821 calculate D2E/DX2 analytically ! ! D49 D(11,12,17,16) 179.9945 calculate D2E/DX2 analytically ! ! D50 D(11,12,17,18) -0.0034 calculate D2E/DX2 analytically ! ! D51 D(13,12,17,16) -0.0064 calculate D2E/DX2 analytically ! ! D52 D(13,12,17,18) 179.9957 calculate D2E/DX2 analytically ! ! D53 D(12,13,14,15) -0.0028 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,21) 179.9985 calculate D2E/DX2 analytically ! ! D55 D(22,13,14,15) 179.9867 calculate D2E/DX2 analytically ! ! D56 D(22,13,14,21) -0.012 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) -0.0029 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,20) 179.9992 calculate D2E/DX2 analytically ! ! D59 D(21,14,15,16) 179.9958 calculate D2E/DX2 analytically ! ! D60 D(21,14,15,20) -0.0022 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) 0.0038 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,19) -179.9948 calculate D2E/DX2 analytically ! ! D63 D(20,15,16,17) -179.9982 calculate D2E/DX2 analytically ! ! D64 D(20,15,16,19) 0.0031 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,12) 0.0009 calculate D2E/DX2 analytically ! ! D66 D(15,16,17,18) 179.9988 calculate D2E/DX2 analytically ! ! D67 D(19,16,17,12) 179.9996 calculate D2E/DX2 analytically ! ! D68 D(19,16,17,18) -0.0025 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082221 -0.000468 0.170857 2 6 0 0.008847 0.000059 1.563282 3 6 0 1.270039 0.000608 2.168207 4 6 0 2.425021 0.000616 1.393602 5 6 0 2.354185 0.000064 -0.014857 6 6 0 1.074967 -0.000463 -0.604734 7 1 0 0.995673 -0.000880 -1.689585 8 6 0 3.528835 0.000011 -0.886505 9 6 0 4.829004 0.000792 -0.510324 10 6 0 5.996910 0.000753 -1.378270 11 6 0 6.011702 -0.000190 -2.731684 12 6 0 7.185065 -0.000253 -3.605058 13 6 0 8.513271 0.000868 -3.131091 14 6 0 9.588021 0.000877 -4.013644 15 6 0 9.372475 -0.000290 -5.395703 16 6 0 8.065461 -0.001529 -5.884423 17 6 0 6.989128 -0.001517 -5.000037 18 1 0 5.973227 -0.002467 -5.388795 19 1 0 7.882809 -0.002528 -6.955843 20 1 0 10.215351 -0.000264 -6.081341 21 1 0 10.602256 0.001777 -3.622650 22 1 0 8.707153 0.001566 -2.062576 23 1 0 5.059379 -0.000865 -3.261082 24 1 0 6.948857 0.001675 -0.850394 25 1 0 5.059881 0.001533 0.553419 26 1 0 3.296592 -0.000781 -1.951044 27 1 0 3.392247 0.001093 1.887350 28 1 0 1.351957 0.001031 3.252107 29 1 0 -0.890721 0.000049 2.172640 30 1 0 -1.055461 -0.000877 -0.312990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395400 0.000000 3 C 2.412057 1.398764 0.000000 4 C 2.789511 2.422124 1.390682 0.000000 5 C 2.443474 2.826859 2.437446 1.410239 0.000000 6 C 1.393064 2.415969 2.779795 2.411637 1.408671 7 H 2.150139 3.399259 3.867536 3.398393 2.156448 8 C 3.762677 4.288562 3.799135 2.533237 1.462728 9 C 4.958240 5.247262 4.454297 3.066605 2.523929 10 C 6.273407 6.671553 5.909383 4.521246 3.889517 11 C 6.749862 7.381124 6.818526 5.466467 4.556158 12 C 8.189687 8.843632 8.265478 6.902508 6.018882 13 C 9.207895 9.714028 8.974796 7.585488 6.902554 14 C 10.536775 11.084344 10.363595 8.974791 8.265512 15 C 10.971685 11.666404 11.084322 9.713999 8.843636 16 C 10.151410 10.971660 10.536726 9.207834 8.189656 17 C 8.760258 9.581308 9.170153 7.855551 6.806960 18 H 8.220596 9.159979 8.901027 7.654455 6.478942 19 H 10.687916 11.600636 11.268408 9.975003 8.873724 20 H 12.046991 12.751980 12.168552 10.796482 9.929762 21 H 11.337934 11.794668 10.982910 9.593225 9.002602 22 H 9.068700 9.423766 8.556295 7.170101 6.674830 23 H 6.181768 6.984436 6.620897 5.348450 4.225642 24 H 7.104858 7.347759 6.431246 5.049813 4.670025 25 H 5.156314 5.150997 4.119520 2.765573 2.764730 26 H 3.989842 4.812458 4.590767 3.456341 2.153358 27 H 3.875343 3.398885 2.140712 1.085962 2.167017 28 H 3.398673 2.157795 1.086991 2.146045 3.417238 29 H 2.158891 1.086527 2.160765 3.406031 3.913382 30 H 1.086878 2.157116 3.400632 3.876366 3.422656 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 C 2.469992 2.657414 0.000000 9 C 3.755224 4.010622 1.353496 0.000000 10 C 4.982357 5.010917 2.516590 1.455106 0.000000 11 C 5.375431 5.123136 3.093430 2.516588 1.353495 12 C 6.806999 6.479013 4.556155 3.889524 2.523945 13 C 7.855624 7.654556 5.466513 4.521309 3.066668 14 C 9.170210 8.901107 6.818558 5.909441 4.454355 15 C 9.581337 9.160029 7.381124 6.671586 5.247305 16 C 8.760257 8.220618 6.749826 6.273403 4.958257 17 C 7.368580 6.846941 5.375386 4.982335 3.755222 18 H 6.846911 6.201630 5.123054 5.010862 4.010596 19 H 9.310386 8.669840 7.469536 7.132352 5.887779 20 H 10.655508 10.212248 8.467339 7.749127 6.317763 21 H 9.993851 9.799143 7.584180 6.558736 5.123130 22 H 7.770171 7.720496 5.310190 4.177263 2.795298 23 H 4.788707 4.356984 2.825098 2.760388 2.103318 24 H 5.879025 6.012042 3.420213 2.146957 1.088511 25 H 4.149803 4.642075 2.101782 1.088510 2.146962 26 H 2.597723 2.315727 1.089578 2.103322 2.760397 27 H 3.402980 4.305582 2.777215 2.795194 4.177145 28 H 3.866776 4.954519 4.676206 5.123060 6.558657 29 H 3.402608 4.298286 5.375020 6.317718 7.749092 30 H 2.150312 2.470255 4.620032 5.887773 7.132374 11 12 13 14 15 11 C 0.000000 12 C 1.462725 0.000000 13 C 2.533254 1.410240 0.000000 14 C 3.799143 2.437446 1.390680 0.000000 15 C 4.288566 2.826866 2.422127 1.398766 0.000000 16 C 3.762670 2.443481 2.789512 2.412055 1.395398 17 C 2.469977 1.408672 2.411633 2.779788 2.415967 18 H 2.657391 2.156449 3.398391 3.867529 3.399255 19 H 4.620018 3.422661 3.876367 3.400631 2.157116 20 H 5.375023 3.913389 3.406033 2.160767 1.086527 21 H 4.676218 3.417238 2.146041 1.086992 2.157796 22 H 2.777259 2.167028 1.085963 2.140701 3.398881 23 H 1.089579 2.153337 3.456338 4.590747 4.812422 24 H 2.101788 2.764773 2.765677 4.119629 5.151093 25 H 3.420215 4.670047 5.049902 6.431339 7.347824 26 H 2.825105 4.225634 5.348481 6.620907 6.984414 27 H 5.310086 6.674729 7.170050 8.556246 9.423692 28 H 7.584126 9.002547 9.593207 10.982891 11.794631 29 H 8.467339 9.929759 10.796510 12.168572 12.751981 30 H 7.469596 8.873780 9.975085 11.268476 11.600682 16 17 18 19 20 16 C 0.000000 17 C 1.393065 0.000000 18 H 2.150136 1.087744 0.000000 19 H 1.086878 2.150313 2.470251 0.000000 20 H 2.158891 3.402608 4.298283 2.491087 0.000000 21 H 3.398671 3.866769 4.954513 4.301813 2.488948 22 H 3.875344 3.402983 4.305589 4.962220 4.292452 23 H 3.989793 2.597671 2.315661 4.650056 5.876897 24 H 5.156380 4.149839 4.642085 6.176470 6.167074 25 H 7.104880 5.879020 6.011999 8.022341 8.402316 26 H 6.181713 4.788651 4.356893 6.788329 8.057828 27 H 9.068593 7.770048 7.720347 9.918025 10.490700 28 H 11.337871 9.993777 9.799048 12.118345 12.871403 29 H 12.046968 10.655483 10.212203 12.661123 13.837379 30 H 10.687940 9.310414 8.669848 11.136434 12.661165 21 22 23 24 25 21 H 0.000000 22 H 2.454638 0.000000 23 H 5.554659 3.839620 0.000000 24 H 4.586145 2.135647 3.062931 0.000000 25 H 6.939559 4.488432 3.814502 2.353491 0.000000 26 H 7.494465 5.411711 2.196273 3.814508 3.062928 27 H 9.074377 6.621943 5.411624 4.488286 2.135503 28 H 11.525203 9.074401 7.494438 6.939438 4.586024 29 H 12.871438 10.490769 8.057855 8.402245 6.166972 30 H 12.118425 9.918149 6.788410 8.022338 6.176414 26 27 28 29 30 26 H 0.000000 27 H 3.839586 0.000000 28 H 5.554673 2.454658 0.000000 29 H 5.876934 4.292460 2.488947 0.000000 30 H 4.650117 4.962218 4.301812 2.491084 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.075719 1.390601 0.000345 2 6 0 -5.833200 0.218695 -0.000012 3 6 0 -5.181781 -1.019123 -0.000341 4 6 0 -3.792725 -1.086352 -0.000326 5 6 0 -3.009441 0.086354 0.000009 6 6 0 -3.684303 1.322846 0.000356 7 1 0 -3.100839 2.240864 0.000633 8 6 0 -1.546713 0.085280 0.000014 9 6 0 -0.727566 -0.992193 0.000042 10 6 0 0.727541 -0.992215 0.000062 11 6 0 1.546717 0.085234 -0.000063 12 6 0 3.009441 0.086314 -0.000066 13 6 0 3.792763 -1.086369 0.000231 14 6 0 5.181814 -1.019100 0.000344 15 6 0 5.833204 0.218736 0.000107 16 6 0 5.075691 1.390619 -0.000308 17 6 0 3.684277 1.322823 -0.000402 18 1 0 3.100791 2.240827 -0.000706 19 1 0 5.568189 2.359510 -0.000581 20 1 0 6.918691 0.266269 0.000210 21 1 0 5.762630 -1.937905 0.000598 22 1 0 3.311012 -2.059627 0.000199 23 1 0 1.098150 1.078194 -0.000032 24 1 0 1.176714 -1.983729 0.000279 25 1 0 -1.176777 -1.983689 0.000042 26 1 0 -1.098123 1.078229 -0.000036 27 1 0 -3.310931 -2.059588 -0.000539 28 1 0 -5.762573 -1.937943 -0.000611 29 1 0 -6.918688 0.266202 -0.000032 30 1 0 -5.568245 2.359478 0.000623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3542281 0.1526607 0.1433642 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2021834988 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133845/Gau-94975.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -618.111014486 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 268 NBasis= 268 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 268 NOA= 55 NOB= 55 NVA= 213 NVB= 213 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.26D-14 1.08D-09 XBig12= 8.43D+02 2.63D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.26D-14 1.08D-09 XBig12= 5.67D+01 1.77D+00. 90 vectors produced by pass 2 Test12= 1.26D-14 1.08D-09 XBig12= 7.10D-01 1.80D-01. 90 vectors produced by pass 3 Test12= 1.26D-14 1.08D-09 XBig12= 2.33D-03 6.04D-03. 90 vectors produced by pass 4 Test12= 1.26D-14 1.08D-09 XBig12= 2.02D-06 1.54D-04. 63 vectors produced by pass 5 Test12= 1.26D-14 1.08D-09 XBig12= 2.03D-09 4.45D-06. 4 vectors produced by pass 6 Test12= 1.26D-14 1.08D-09 XBig12= 2.03D-12 1.43D-07. 1 vectors produced by pass 7 Test12= 1.26D-14 1.08D-09 XBig12= 1.62D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 518 with 93 vectors. Isotropic polarizability for W= 0.000000 215.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19897 -10.19897 -10.19240 -10.19217 -10.19154 Alpha occ. eigenvalues -- -10.19141 -10.19014 -10.19014 -10.18970 -10.18970 Alpha occ. eigenvalues -- -10.18919 -10.18919 -10.18896 -10.18896 -10.18880 Alpha occ. eigenvalues -- -10.18880 -0.85664 -0.85471 -0.81017 -0.77789 Alpha occ. eigenvalues -- -0.74603 -0.74369 -0.74203 -0.69946 -0.64276 Alpha occ. eigenvalues -- -0.61100 -0.60383 -0.59328 -0.57519 -0.53267 Alpha occ. eigenvalues -- -0.52132 -0.50393 -0.47868 -0.46333 -0.45815 Alpha occ. eigenvalues -- -0.44229 -0.43767 -0.42049 -0.41947 -0.41383 Alpha occ. eigenvalues -- -0.41290 -0.37390 -0.37378 -0.36983 -0.36318 Alpha occ. eigenvalues -- -0.34773 -0.34153 -0.33882 -0.33186 -0.32501 Alpha occ. eigenvalues -- -0.28619 -0.24997 -0.24986 -0.24610 -0.19175 Alpha virt. eigenvalues -- -0.06299 -0.00320 0.00189 0.00380 0.04622 Alpha virt. eigenvalues -- 0.08929 0.09376 0.09622 0.10549 0.12474 Alpha virt. eigenvalues -- 0.12570 0.14692 0.15476 0.16358 0.16803 Alpha virt. eigenvalues -- 0.17301 0.17821 0.18364 0.18762 0.21083 Alpha virt. eigenvalues -- 0.21203 0.26072 0.26201 0.27451 0.28205 Alpha virt. eigenvalues -- 0.29995 0.30435 0.31430 0.33109 0.33836 Alpha virt. eigenvalues -- 0.35093 0.37040 0.41272 0.42124 0.44044 Alpha virt. eigenvalues -- 0.49018 0.50930 0.50993 0.52066 0.52747 Alpha virt. eigenvalues -- 0.54120 0.54973 0.55236 0.56192 0.56998 Alpha virt. eigenvalues -- 0.57432 0.57539 0.57904 0.58159 0.59164 Alpha virt. eigenvalues -- 0.59269 0.59855 0.59965 0.60304 0.60439 Alpha virt. eigenvalues -- 0.61491 0.61704 0.61864 0.62562 0.62642 Alpha virt. eigenvalues -- 0.63665 0.64848 0.65313 0.65774 0.66779 Alpha virt. eigenvalues -- 0.68224 0.71152 0.72577 0.74955 0.77148 Alpha virt. eigenvalues -- 0.78515 0.81159 0.82406 0.83301 0.83429 Alpha virt. eigenvalues -- 0.83903 0.84213 0.84612 0.85249 0.86185 Alpha virt. eigenvalues -- 0.88865 0.90591 0.90978 0.92176 0.92225 Alpha virt. eigenvalues -- 0.94188 0.94225 0.94924 0.94927 0.97468 Alpha virt. eigenvalues -- 0.98317 1.00884 1.01918 1.04244 1.05331 Alpha virt. eigenvalues -- 1.05936 1.09486 1.11416 1.11880 1.13817 Alpha virt. eigenvalues -- 1.16448 1.18169 1.18500 1.19878 1.22386 Alpha virt. eigenvalues -- 1.23117 1.25138 1.25706 1.28907 1.32101 Alpha virt. eigenvalues -- 1.32459 1.32682 1.36272 1.43439 1.43517 Alpha virt. eigenvalues -- 1.43987 1.44022 1.46201 1.46501 1.47692 Alpha virt. eigenvalues -- 1.48359 1.49361 1.49361 1.51358 1.51455 Alpha virt. eigenvalues -- 1.51576 1.52662 1.57811 1.58460 1.68813 Alpha virt. eigenvalues -- 1.73691 1.78026 1.79717 1.80681 1.80989 Alpha virt. eigenvalues -- 1.82132 1.84891 1.88041 1.89866 1.90047 Alpha virt. eigenvalues -- 1.91226 1.92019 1.92049 1.95462 1.97790 Alpha virt. eigenvalues -- 1.97957 2.00729 2.03610 2.05217 2.05497 Alpha virt. eigenvalues -- 2.09311 2.11171 2.12357 2.13921 2.14274 Alpha virt. eigenvalues -- 2.14346 2.15839 2.16347 2.17145 2.21478 Alpha virt. eigenvalues -- 2.24666 2.25172 2.26693 2.28552 2.31006 Alpha virt. eigenvalues -- 2.31374 2.31675 2.36406 2.36427 2.41345 Alpha virt. eigenvalues -- 2.47595 2.49989 2.52132 2.53074 2.57297 Alpha virt. eigenvalues -- 2.59054 2.59453 2.64029 2.65107 2.65658 Alpha virt. eigenvalues -- 2.67077 2.68852 2.72628 2.73886 2.75064 Alpha virt. eigenvalues -- 2.75663 2.76545 2.77856 2.84790 2.89882 Alpha virt. eigenvalues -- 2.94452 3.00833 3.15681 3.17387 3.23922 Alpha virt. eigenvalues -- 3.41582 3.43704 4.07071 4.08486 4.09409 Alpha virt. eigenvalues -- 4.10521 4.11580 4.12020 4.12567 4.20454 Alpha virt. eigenvalues -- 4.22564 4.33018 4.33027 4.36776 4.42412 Alpha virt. eigenvalues -- 4.51802 4.71168 4.73178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873482 0.547390 -0.024794 -0.043100 -0.010917 0.507942 2 C 0.547390 4.862366 0.541745 -0.036448 -0.033658 -0.034894 3 C -0.024794 0.541745 4.870270 0.521148 -0.009394 -0.046570 4 C -0.043100 -0.036448 0.521148 5.027497 0.523140 -0.062997 5 C -0.010917 -0.033658 -0.009394 0.523140 4.583987 0.504307 6 C 0.507942 -0.034894 -0.046570 -0.062997 0.504307 5.045745 7 H -0.046491 0.004828 0.000319 0.006296 -0.044307 0.353088 8 C 0.006356 0.000465 0.007173 -0.066891 0.400585 -0.040125 9 C -0.000299 0.000020 0.000147 -0.015392 -0.011042 0.007527 10 C 0.000002 0.000000 -0.000002 0.000443 0.003213 -0.000196 11 C -0.000000 -0.000000 0.000000 -0.000012 0.000232 0.000017 12 C 0.000000 0.000000 -0.000000 -0.000000 -0.000002 0.000000 13 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 H -0.000000 0.000000 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 H -0.000000 0.000000 -0.000000 0.000001 0.000124 -0.000006 24 H -0.000000 0.000000 -0.000000 0.000002 -0.000102 0.000001 25 H 0.000008 -0.000007 0.000111 0.003553 -0.012975 0.000125 26 H 0.000340 -0.000008 -0.000156 0.006457 -0.044329 -0.010463 27 H 0.000232 0.004891 -0.048964 0.350215 -0.036409 0.006525 28 H 0.004568 -0.042982 0.357404 -0.038908 0.003155 0.000877 29 H -0.042881 0.358913 -0.042866 0.004730 0.000670 0.004663 30 H 0.357285 -0.043036 0.004611 0.000807 0.003342 -0.038658 7 8 9 10 11 12 1 C -0.046491 0.006356 -0.000299 0.000002 -0.000000 0.000000 2 C 0.004828 0.000465 0.000020 0.000000 -0.000000 0.000000 3 C 0.000319 0.007173 0.000147 -0.000002 0.000000 -0.000000 4 C 0.006296 -0.066891 -0.015392 0.000443 -0.000012 -0.000000 5 C -0.044307 0.400585 -0.011042 0.003213 0.000232 -0.000002 6 C 0.353088 -0.040125 0.007527 -0.000196 0.000017 0.000000 7 H 0.607236 -0.010878 0.000232 -0.000005 -0.000002 -0.000000 8 C -0.010878 5.059797 0.569790 -0.019179 -0.020154 0.000232 9 C 0.000232 0.569790 4.937147 0.415111 -0.019177 0.003213 10 C -0.000005 -0.019179 0.415111 4.937155 0.569786 -0.011043 11 C -0.000002 -0.020154 -0.019177 0.569786 5.059793 0.400588 12 C -0.000000 0.000232 0.003213 -0.011043 0.400588 4.583985 13 C -0.000000 -0.000012 0.000443 -0.015392 -0.066893 0.523136 14 C 0.000000 0.000000 -0.000002 0.000147 0.007172 -0.009393 15 C 0.000000 -0.000000 0.000000 0.000020 0.000465 -0.033658 16 C -0.000000 -0.000000 0.000002 -0.000299 0.006356 -0.010918 17 C 0.000000 0.000017 -0.000196 0.007528 -0.040121 0.504304 18 H 0.000000 -0.000002 -0.000005 0.000232 -0.010879 -0.044307 19 H 0.000000 -0.000000 -0.000000 0.000002 -0.000169 0.003342 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000006 0.000670 21 H -0.000000 -0.000000 -0.000000 0.000004 -0.000186 0.003155 22 H -0.000000 0.000002 0.000037 0.005234 -0.014692 -0.036410 23 H -0.000000 0.004370 -0.011804 -0.057021 0.348785 -0.044330 24 H 0.000000 0.005627 -0.042106 0.355348 -0.054444 -0.012974 25 H 0.000007 -0.054444 0.355347 -0.042105 0.005626 -0.000102 26 H 0.008268 0.348786 -0.057020 -0.011804 0.004369 0.000124 27 H -0.000173 -0.014694 0.005234 0.000037 0.000002 0.000000 28 H 0.000018 -0.000186 0.000004 -0.000000 -0.000000 -0.000000 29 H -0.000180 0.000006 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.005698 -0.000169 0.000002 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 2 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 8 C -0.000012 0.000000 -0.000000 -0.000000 0.000017 -0.000002 9 C 0.000443 -0.000002 0.000000 0.000002 -0.000196 -0.000005 10 C -0.015392 0.000147 0.000020 -0.000299 0.007528 0.000232 11 C -0.066893 0.007172 0.000465 0.006356 -0.040121 -0.010879 12 C 0.523136 -0.009393 -0.033658 -0.010918 0.504304 -0.044307 13 C 5.027501 0.521149 -0.036448 -0.043099 -0.062997 0.006296 14 C 0.521149 4.870267 0.541745 -0.024794 -0.046570 0.000319 15 C -0.036448 0.541745 4.862366 0.547390 -0.034893 0.004828 16 C -0.043099 -0.024794 0.547390 4.873482 0.507941 -0.046491 17 C -0.062997 -0.046570 -0.034893 0.507941 5.045749 0.353088 18 H 0.006296 0.000319 0.004828 -0.046491 0.353088 0.607236 19 H 0.000807 0.004611 -0.043036 0.357285 -0.038658 -0.005698 20 H 0.004730 -0.042865 0.358913 -0.042881 0.004663 -0.000180 21 H -0.038908 0.357404 -0.042982 0.004568 0.000877 0.000018 22 H 0.350217 -0.048965 0.004891 0.000232 0.006524 -0.000173 23 H 0.006458 -0.000156 -0.000008 0.000340 -0.010464 0.008269 24 H 0.003553 0.000111 -0.000007 0.000008 0.000125 0.000007 25 H 0.000002 -0.000000 0.000000 -0.000000 0.000001 0.000000 26 H 0.000001 -0.000000 0.000000 -0.000000 -0.000006 -0.000000 27 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 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 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 3 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000002 5 C -0.000000 -0.000000 -0.000000 0.000000 0.000124 -0.000102 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000006 0.000001 7 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 C -0.000000 0.000000 -0.000000 0.000002 0.004370 0.005627 9 C -0.000000 -0.000000 -0.000000 0.000037 -0.011804 -0.042106 10 C 0.000002 -0.000000 0.000004 0.005234 -0.057021 0.355348 11 C -0.000169 0.000006 -0.000186 -0.014692 0.348785 -0.054444 12 C 0.003342 0.000670 0.003155 -0.036410 -0.044330 -0.012974 13 C 0.000807 0.004730 -0.038908 0.350217 0.006458 0.003553 14 C 0.004611 -0.042865 0.357404 -0.048965 -0.000156 0.000111 15 C -0.043036 0.358913 -0.042982 0.004891 -0.000008 -0.000007 16 C 0.357285 -0.042881 0.004568 0.000232 0.000340 0.000008 17 C -0.038658 0.004663 0.000877 0.006524 -0.010464 0.000125 18 H -0.005698 -0.000180 0.000018 -0.000173 0.008269 0.000007 19 H 0.596700 -0.005462 -0.000189 0.000017 -0.000010 0.000000 20 H -0.005462 0.597984 -0.005415 -0.000179 -0.000000 -0.000000 21 H -0.000189 -0.005415 0.596915 -0.005598 0.000003 0.000007 22 H 0.000017 -0.000179 -0.005598 0.604720 -0.000066 0.004864 23 H -0.000010 -0.000000 0.000003 -0.000066 0.617165 0.006547 24 H 0.000000 -0.000000 0.000007 0.004864 0.006547 0.615670 25 H 0.000000 -0.000000 0.000000 0.000007 0.000014 -0.007202 26 H 0.000000 0.000000 0.000000 0.000001 0.004686 0.000014 27 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000007 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 0.000008 0.000340 0.000232 0.004568 -0.042881 0.357285 2 C -0.000007 -0.000008 0.004891 -0.042982 0.358913 -0.043036 3 C 0.000111 -0.000156 -0.048964 0.357404 -0.042866 0.004611 4 C 0.003553 0.006457 0.350215 -0.038908 0.004730 0.000807 5 C -0.012975 -0.044329 -0.036409 0.003155 0.000670 0.003342 6 C 0.000125 -0.010463 0.006525 0.000877 0.004663 -0.038658 7 H 0.000007 0.008268 -0.000173 0.000018 -0.000180 -0.005698 8 C -0.054444 0.348786 -0.014694 -0.000186 0.000006 -0.000169 9 C 0.355347 -0.057020 0.005234 0.000004 -0.000000 0.000002 10 C -0.042105 -0.011804 0.000037 -0.000000 -0.000000 -0.000000 11 C 0.005626 0.004369 0.000002 -0.000000 0.000000 -0.000000 12 C -0.000102 0.000124 0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000002 0.000001 0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000001 -0.000006 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 -0.000000 -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 0.000007 0.000001 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000014 0.004686 0.000001 0.000000 0.000000 0.000000 24 H -0.007202 0.000014 0.000007 0.000000 -0.000000 0.000000 25 H 0.615670 0.006547 0.004865 0.000007 -0.000000 0.000000 26 H 0.006547 0.617161 -0.000066 0.000003 -0.000000 -0.000010 27 H 0.004865 -0.000066 0.604720 -0.005598 -0.000179 0.000017 28 H 0.000007 0.000003 -0.005598 0.596915 -0.005415 -0.000189 29 H -0.000000 -0.000000 -0.000179 -0.005415 0.597984 -0.005462 30 H 0.000000 -0.000010 0.000017 -0.000189 -0.005462 0.596700 Mulliken charges: 1 1 C -0.129123 2 C -0.129585 3 C -0.130183 4 C -0.180539 5 C 0.180384 6 C -0.196908 7 H 0.127442 8 C -0.176468 9 C -0.137213 10 C -0.137215 11 C -0.176468 12 C 0.180390 13 C -0.180541 14 C -0.130181 15 C -0.129585 16 C -0.129122 17 C -0.196911 18 H 0.127442 19 H 0.130459 20 H 0.130017 21 H 0.130328 22 H 0.129337 23 H 0.127103 24 H 0.124946 25 H 0.124947 26 H 0.127105 27 H 0.129337 28 H 0.130328 29 H 0.130017 30 H 0.130459 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001335 2 C 0.000432 3 C 0.000145 4 C -0.051201 5 C 0.180384 6 C -0.069465 8 C -0.049363 9 C -0.012266 10 C -0.012269 11 C -0.049365 12 C 0.180390 13 C -0.051204 14 C 0.000147 15 C 0.000432 16 C 0.001337 17 C -0.069469 APT charges: 1 1 C 0.027424 2 C -0.097210 3 C 0.002036 4 C -0.095566 5 C 0.147254 6 C -0.107910 7 H 0.025769 8 C 0.014900 9 C 0.025285 10 C 0.025289 11 C 0.014901 12 C 0.147253 13 C -0.095555 14 C 0.002028 15 C -0.097208 16 C 0.027427 17 C -0.107916 18 H 0.025768 19 H 0.004869 20 H 0.008293 21 H 0.003410 22 H 0.032442 23 H 0.004501 24 H 0.004498 25 H 0.004499 26 H 0.004502 27 H 0.032445 28 H 0.003411 29 H 0.008292 30 H 0.004868 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032292 2 C -0.088917 3 C 0.005447 4 C -0.063121 5 C 0.147254 6 C -0.082141 8 C 0.019402 9 C 0.029784 10 C 0.029786 11 C 0.019402 12 C 0.147253 13 C -0.063113 14 C 0.005438 15 C -0.088915 16 C 0.032296 17 C -0.082148 Electronic spatial extent (au): = 7053.4998 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0116 Z= 0.0000 Tot= 0.0116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.5502 YY= -82.1393 ZZ= -100.7736 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2709 YY= 5.6817 ZZ= -12.9526 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.4721 ZZZ= -0.0000 XYY= 0.0001 XXY= 0.4496 XXZ= 0.0023 XZZ= 0.0000 YZZ= -0.0184 YYZ= -0.0003 XYZ= -0.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8026.6875 YYYY= -666.4781 ZZZZ= -104.5242 XXXY= 0.0004 XXXZ= 0.0423 YYYX= -0.0000 YYYZ= 0.0003 ZZZX= 0.0002 ZZZY= -0.0000 XXYY= -1460.5281 XXZZ= -1669.6687 YYZZ= -149.3392 XXYZ= 0.0050 YYXZ= -0.0098 ZZXY= 0.0000 N-N= 8.732021834988D+02 E-N=-3.176674181465D+03 KE= 6.119922927032D+02 Exact polarizability: 424.601 0.000 168.455 0.003 -0.000 52.735 Approx polarizability: 588.796 0.000 305.248 0.005 -0.001 82.022 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -23.2724 -5.4074 -1.2917 -0.0008 0.0008 0.0011 Low frequencies --- 0.7911 35.9918 52.9487 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.9898412 0.8821419 11.6914578 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -23.2694 35.9918 52.9487 Red. masses -- 3.3684 4.5650 4.8027 Frc consts -- 0.0011 0.0035 0.0079 IR Inten -- 0.0000 0.1158 0.0055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 -0.00 -0.00 -0.04 -0.15 -0.11 0.00 2 6 -0.00 -0.00 0.04 -0.00 -0.00 -0.16 -0.05 -0.17 0.00 3 6 -0.00 -0.00 0.17 0.00 -0.00 -0.18 0.05 -0.12 0.00 4 6 -0.00 -0.00 0.13 0.00 0.00 -0.09 0.05 -0.00 -0.00 5 6 -0.00 -0.00 -0.05 -0.00 0.00 0.04 -0.04 0.06 -0.00 6 6 0.00 0.00 -0.18 -0.00 -0.00 0.05 -0.14 0.00 -0.00 7 1 0.00 0.00 -0.31 -0.00 -0.00 0.14 -0.22 0.05 -0.00 8 6 -0.00 0.00 -0.10 -0.00 0.00 0.11 -0.04 0.16 -0.00 9 6 0.00 0.00 0.02 -0.00 0.00 0.28 0.00 0.19 0.00 10 6 -0.00 0.00 -0.02 -0.00 0.00 0.28 -0.00 0.19 0.00 11 6 -0.00 0.00 0.10 0.00 0.00 0.11 0.04 0.16 -0.00 12 6 -0.00 0.00 0.05 0.00 0.00 0.04 0.04 0.06 -0.00 13 6 0.00 -0.00 -0.13 0.00 -0.00 -0.09 -0.05 -0.00 -0.00 14 6 0.00 -0.00 -0.17 0.00 -0.00 -0.18 -0.05 -0.12 0.00 15 6 0.00 -0.00 -0.04 0.00 -0.00 -0.16 0.05 -0.17 0.00 16 6 -0.00 0.00 0.13 0.00 -0.00 -0.04 0.15 -0.11 0.00 17 6 -0.00 0.00 0.18 0.00 0.00 0.05 0.14 0.00 -0.00 18 1 -0.00 0.00 0.31 0.00 0.00 0.14 0.22 0.05 -0.00 19 1 -0.00 0.00 0.24 0.00 -0.00 -0.03 0.23 -0.15 0.00 20 1 0.00 -0.00 -0.07 0.00 -0.00 -0.24 0.06 -0.26 0.00 21 1 0.00 -0.00 -0.30 0.00 -0.00 -0.28 -0.12 -0.17 0.00 22 1 0.00 -0.00 -0.23 -0.00 -0.00 -0.13 -0.13 0.04 -0.00 23 1 0.00 0.00 0.27 0.00 0.00 0.02 0.09 0.18 -0.00 24 1 0.00 -0.00 -0.14 -0.00 0.00 0.41 -0.02 0.18 0.00 25 1 -0.00 0.00 0.14 -0.00 0.00 0.41 0.02 0.18 0.00 26 1 -0.00 -0.00 -0.27 -0.00 0.00 0.02 -0.09 0.18 -0.00 27 1 -0.00 -0.00 0.23 0.00 0.00 -0.13 0.13 0.04 -0.00 28 1 -0.00 -0.00 0.30 0.00 -0.00 -0.28 0.12 -0.17 0.00 29 1 -0.00 -0.00 0.07 -0.00 -0.00 -0.24 -0.06 -0.26 0.00 30 1 0.00 0.00 -0.24 -0.00 -0.00 -0.03 -0.23 -0.15 0.00 4 5 6 A A A Frequencies -- 54.7314 56.7646 158.5481 Red. masses -- 2.7156 3.3240 4.4297 Frc consts -- 0.0048 0.0063 0.0656 IR Inten -- 0.1696 0.0000 1.6131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.00 0.00 0.12 0.11 0.03 0.00 2 6 -0.00 -0.00 -0.12 0.00 0.00 0.12 0.00 0.10 0.00 3 6 0.00 -0.00 -0.02 -0.00 0.00 -0.02 -0.11 0.04 -0.00 4 6 0.00 -0.00 0.09 -0.00 0.00 -0.14 -0.12 -0.10 -0.00 5 6 -0.00 0.00 0.10 0.00 -0.00 -0.13 -0.02 -0.16 -0.00 6 6 -0.00 0.00 0.03 0.00 -0.00 -0.02 0.09 -0.11 0.00 7 1 -0.00 0.00 0.04 0.00 -0.00 -0.01 0.18 -0.16 0.00 8 6 -0.00 0.00 0.15 0.00 -0.00 -0.20 -0.02 -0.18 -0.00 9 6 0.00 0.00 -0.12 -0.00 -0.00 0.01 0.06 -0.11 0.00 10 6 0.00 0.00 -0.12 -0.00 -0.00 -0.01 0.06 0.11 0.00 11 6 0.00 0.00 0.15 -0.00 -0.00 0.20 -0.02 0.18 -0.00 12 6 0.00 0.00 0.10 -0.00 -0.00 0.13 -0.02 0.16 0.00 13 6 -0.00 0.00 0.09 0.00 0.00 0.14 -0.12 0.10 0.00 14 6 -0.00 -0.00 -0.02 0.00 0.00 0.02 -0.11 -0.04 -0.00 15 6 0.00 -0.00 -0.12 -0.00 0.00 -0.12 0.00 -0.10 -0.00 16 6 0.00 -0.00 -0.09 -0.00 0.00 -0.12 0.11 -0.03 -0.00 17 6 0.00 0.00 0.03 -0.00 -0.00 0.02 0.09 0.11 0.00 18 1 0.00 0.00 0.04 -0.00 -0.00 0.01 0.18 0.16 0.00 19 1 0.00 -0.00 -0.15 -0.00 0.00 -0.21 0.20 -0.08 -0.00 20 1 0.00 -0.00 -0.21 -0.00 0.00 -0.22 0.00 -0.20 -0.00 21 1 -0.00 -0.00 -0.03 0.00 0.00 0.04 -0.21 -0.10 -0.00 22 1 -0.00 0.00 0.19 0.00 -0.00 0.27 -0.20 0.14 -0.00 23 1 0.00 0.00 0.39 -0.00 -0.00 0.43 -0.06 0.16 -0.00 24 1 -0.00 0.00 -0.40 0.00 -0.00 -0.20 0.18 0.16 0.00 25 1 0.00 0.00 -0.40 -0.00 -0.00 0.20 0.18 -0.16 0.00 26 1 -0.00 0.00 0.39 0.00 -0.00 -0.43 -0.06 -0.16 -0.00 27 1 0.00 0.00 0.19 -0.00 -0.00 -0.27 -0.20 -0.14 -0.00 28 1 0.00 -0.00 -0.03 -0.00 0.00 -0.04 -0.21 0.10 -0.00 29 1 -0.00 -0.00 -0.21 0.00 0.00 0.22 0.00 0.20 0.00 30 1 -0.00 -0.00 -0.15 0.00 0.00 0.21 0.20 0.08 0.00 7 8 9 A A A Frequencies -- 170.7737 186.1205 252.2322 Red. masses -- 6.1263 2.0349 3.0424 Frc consts -- 0.1053 0.0415 0.1140 IR Inten -- 0.0640 0.0000 0.1739 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 2 6 0.19 -0.07 -0.00 0.00 -0.00 0.09 -0.00 -0.00 0.13 3 6 0.24 -0.05 0.00 0.00 -0.00 0.03 -0.00 0.00 -0.00 4 6 0.23 0.02 0.00 0.00 0.00 -0.07 -0.00 0.00 -0.14 5 6 0.15 0.07 0.00 0.00 0.00 -0.08 -0.00 -0.00 -0.07 6 6 0.13 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 -0.14 7 1 0.10 0.06 -0.00 -0.00 0.00 -0.11 0.00 0.00 -0.18 8 6 0.12 0.05 0.00 0.00 0.00 0.06 -0.00 -0.00 0.18 9 6 0.02 -0.02 -0.00 -0.00 -0.00 -0.13 0.00 -0.00 0.04 10 6 -0.02 -0.02 -0.00 -0.00 -0.00 0.13 0.00 0.00 0.04 11 6 -0.12 0.05 0.00 -0.00 -0.00 -0.06 0.00 0.00 0.18 12 6 -0.15 0.07 -0.00 -0.00 -0.00 0.08 0.00 0.00 -0.07 13 6 -0.23 0.02 0.00 0.00 0.00 0.07 -0.00 -0.00 -0.14 14 6 -0.24 -0.05 0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 15 6 -0.19 -0.07 0.00 0.00 -0.00 -0.09 -0.00 0.00 0.13 16 6 -0.13 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 17 6 -0.13 0.04 -0.00 -0.00 0.00 0.08 0.00 -0.00 -0.14 18 1 -0.10 0.06 -0.00 -0.00 0.00 0.11 0.00 -0.00 -0.18 19 1 -0.07 -0.06 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.01 20 1 -0.19 -0.12 0.00 0.00 -0.00 -0.20 -0.00 0.00 0.31 21 1 -0.28 -0.07 0.00 0.00 -0.00 -0.09 -0.00 0.00 0.04 22 1 -0.28 0.05 0.00 0.00 -0.00 0.05 -0.00 -0.00 -0.17 23 1 -0.18 0.02 0.00 -0.00 -0.00 -0.43 0.00 0.00 0.44 24 1 0.03 0.01 -0.00 -0.00 0.00 0.45 0.00 -0.00 -0.23 25 1 -0.03 0.01 -0.00 0.00 -0.00 -0.45 0.00 -0.00 -0.23 26 1 0.18 0.02 0.00 0.00 0.00 0.43 0.00 -0.00 0.44 27 1 0.28 0.05 0.00 0.00 0.00 -0.05 -0.00 0.00 -0.17 28 1 0.28 -0.07 0.00 0.00 -0.00 0.09 -0.00 0.00 0.04 29 1 0.19 -0.12 -0.00 0.00 -0.00 0.20 -0.00 -0.00 0.31 30 1 0.07 -0.06 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 321.8766 374.3474 413.0796 Red. masses -- 4.0137 4.6834 2.9603 Frc consts -- 0.2450 0.3867 0.2976 IR Inten -- 0.0000 0.1739 0.0513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.06 0.13 0.01 -0.00 0.00 0.00 -0.15 2 6 0.00 0.00 -0.12 0.08 0.05 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.15 4 6 -0.00 -0.00 0.13 -0.03 -0.15 -0.00 -0.00 0.00 -0.14 5 6 0.00 -0.00 -0.04 -0.01 -0.15 -0.00 -0.00 -0.00 0.01 6 6 0.00 -0.00 0.11 0.10 -0.12 -0.00 0.00 -0.00 0.15 7 1 0.00 -0.00 0.17 0.20 -0.19 -0.00 0.00 -0.00 0.32 8 6 -0.00 0.00 -0.20 -0.04 0.13 0.00 -0.00 0.00 -0.01 9 6 0.00 0.00 -0.22 0.03 0.22 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.22 -0.03 0.22 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 0.20 0.04 0.13 -0.00 0.00 -0.00 -0.01 12 6 -0.00 -0.00 0.04 0.01 -0.15 -0.00 0.00 -0.00 0.01 13 6 0.00 -0.00 -0.13 0.03 -0.15 0.00 0.00 -0.00 -0.14 14 6 0.00 -0.00 -0.02 0.03 -0.01 -0.00 -0.00 0.00 0.15 15 6 -0.00 0.00 0.12 -0.08 0.05 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.06 -0.13 0.01 0.00 0.00 -0.00 -0.15 17 6 -0.00 -0.00 -0.11 -0.10 -0.12 0.00 -0.00 0.00 0.15 18 1 -0.00 -0.00 -0.17 -0.20 -0.19 0.00 -0.00 0.00 0.32 19 1 -0.00 -0.00 -0.11 -0.21 0.04 0.00 0.00 -0.00 -0.32 20 1 -0.00 0.00 0.27 -0.08 0.12 -0.00 -0.00 -0.00 -0.02 21 1 0.00 0.00 -0.05 0.13 0.05 -0.00 -0.00 0.00 0.30 22 1 0.00 -0.00 -0.26 0.09 -0.18 0.00 0.00 -0.00 -0.34 23 1 0.00 0.00 0.04 0.20 0.20 -0.00 0.00 -0.00 -0.01 24 1 -0.00 0.00 0.42 -0.04 0.22 -0.00 -0.00 0.00 0.03 25 1 0.00 0.00 -0.42 0.04 0.22 0.00 -0.00 0.00 0.03 26 1 -0.00 0.00 -0.04 -0.21 0.20 0.00 -0.00 0.00 -0.01 27 1 -0.00 -0.00 0.26 -0.09 -0.18 -0.00 0.00 0.00 -0.34 28 1 -0.00 -0.00 0.05 -0.13 0.05 -0.00 -0.00 -0.00 0.30 29 1 0.00 0.00 -0.27 0.08 0.12 0.00 0.00 0.00 -0.02 30 1 0.00 -0.00 0.11 0.21 0.04 -0.00 0.00 0.00 -0.32 13 14 15 A A A Frequencies -- 413.7017 454.0884 461.2684 Red. masses -- 2.9818 5.8005 4.4126 Frc consts -- 0.3007 0.7047 0.5532 IR Inten -- 0.0000 12.6197 22.0932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.14 -0.13 -0.04 -0.00 -0.03 0.02 -0.00 2 6 -0.00 0.00 0.01 -0.19 -0.00 0.00 0.05 -0.04 0.00 3 6 0.00 0.00 -0.16 -0.07 0.06 0.00 0.07 -0.02 -0.00 4 6 -0.00 -0.00 0.14 -0.04 0.12 0.00 0.05 0.08 0.00 5 6 0.00 -0.00 0.01 0.07 0.05 0.00 -0.03 0.10 0.00 6 6 0.00 0.00 -0.16 -0.09 0.00 0.00 -0.01 0.12 0.00 7 1 0.00 0.00 -0.33 -0.21 0.08 0.00 -0.04 0.14 -0.00 8 6 0.00 0.00 0.02 0.17 -0.07 -0.00 -0.07 -0.22 -0.00 9 6 0.00 0.00 0.01 0.29 -0.03 -0.00 -0.07 -0.22 -0.00 10 6 0.00 0.00 -0.01 0.29 0.03 -0.00 -0.07 0.22 -0.00 11 6 0.00 -0.00 -0.02 0.17 0.07 -0.00 -0.07 0.22 -0.00 12 6 0.00 -0.00 -0.01 0.07 -0.05 0.00 -0.03 -0.10 0.00 13 6 0.00 -0.00 -0.14 -0.04 -0.12 0.00 0.05 -0.08 -0.00 14 6 -0.00 0.00 0.16 -0.07 -0.06 0.00 0.07 0.02 -0.00 15 6 -0.00 0.00 -0.01 -0.19 0.00 -0.00 0.05 0.04 0.00 16 6 -0.00 -0.00 -0.14 -0.13 0.04 -0.00 -0.03 -0.02 -0.00 17 6 -0.00 0.00 0.16 -0.09 -0.00 -0.00 -0.01 -0.12 0.00 18 1 -0.00 0.00 0.33 -0.21 -0.08 0.00 -0.04 -0.14 -0.00 19 1 0.00 -0.00 -0.31 -0.10 0.02 0.00 -0.12 0.03 -0.00 20 1 -0.00 -0.00 -0.05 -0.19 0.03 -0.00 0.05 0.09 0.00 21 1 -0.00 0.00 0.31 0.02 -0.00 -0.00 0.11 0.05 -0.00 22 1 0.00 -0.00 -0.32 -0.09 -0.09 0.00 0.15 -0.13 -0.00 23 1 0.00 -0.00 -0.00 0.17 0.06 -0.00 0.12 0.31 -0.00 24 1 -0.00 0.00 -0.00 0.36 0.07 0.00 0.16 0.33 0.00 25 1 0.00 0.00 0.00 0.36 -0.07 0.00 0.16 -0.33 0.00 26 1 -0.00 0.00 0.00 0.17 -0.06 -0.00 0.12 -0.31 -0.00 27 1 -0.00 -0.00 0.32 -0.09 0.09 -0.00 0.15 0.13 -0.00 28 1 -0.00 0.00 -0.31 0.02 0.00 -0.00 0.11 -0.05 -0.00 29 1 -0.00 -0.00 0.05 -0.19 -0.03 0.00 0.05 -0.09 0.00 30 1 0.00 -0.00 0.31 -0.10 -0.02 -0.00 -0.12 -0.03 -0.00 16 17 18 A A A Frequencies -- 499.9931 528.5360 605.0292 Red. masses -- 2.8606 3.3443 6.4125 Frc consts -- 0.4213 0.5504 1.3830 IR Inten -- 6.8167 0.0000 0.2775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.00 -0.00 0.11 -0.01 -0.13 -0.00 2 6 -0.00 -0.00 0.14 -0.00 0.00 -0.14 -0.22 0.02 0.00 3 6 -0.00 0.00 -0.10 -0.00 -0.00 0.10 -0.04 0.13 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.09 0.00 5 6 0.00 -0.00 0.21 0.00 0.00 -0.21 0.21 -0.04 0.00 6 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.01 -0.19 -0.00 7 1 0.00 0.00 -0.21 -0.00 -0.00 0.19 -0.12 -0.10 -0.00 8 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.23 0.11 -0.00 9 6 0.00 0.00 -0.05 0.00 -0.00 0.11 0.04 -0.01 -0.00 10 6 0.00 -0.00 -0.05 0.00 -0.00 -0.11 -0.04 -0.01 0.00 11 6 0.00 -0.00 -0.02 -0.00 0.00 -0.08 -0.23 0.11 -0.00 12 6 -0.00 0.00 0.21 -0.00 0.00 0.21 -0.21 -0.04 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.09 -0.00 14 6 -0.00 -0.00 -0.10 0.00 -0.00 -0.10 0.04 0.13 0.00 15 6 -0.00 0.00 0.14 -0.00 0.00 0.14 0.22 0.02 -0.00 16 6 0.00 -0.00 -0.09 0.00 -0.00 -0.11 0.01 -0.13 0.00 17 6 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.01 -0.19 0.00 18 1 0.00 -0.00 -0.21 0.00 -0.00 -0.19 0.12 -0.10 0.00 19 1 0.00 -0.00 -0.30 0.00 -0.00 -0.35 -0.19 -0.03 0.00 20 1 -0.00 0.00 0.20 -0.00 0.00 0.19 0.22 0.04 -0.00 21 1 -0.00 -0.00 -0.33 0.00 -0.00 -0.35 -0.09 0.05 0.00 22 1 -0.00 0.00 -0.23 0.00 -0.00 -0.21 0.20 -0.02 0.00 23 1 -0.00 -0.00 -0.23 -0.00 -0.00 -0.15 -0.24 0.10 0.00 24 1 -0.00 -0.00 0.17 0.00 0.00 -0.10 0.12 0.07 -0.00 25 1 -0.00 0.00 0.17 -0.00 0.00 0.10 -0.12 0.07 -0.00 26 1 -0.00 0.00 -0.23 0.00 0.00 0.15 0.24 0.10 0.00 27 1 -0.00 0.00 -0.23 -0.00 -0.00 0.21 -0.20 -0.02 -0.00 28 1 -0.00 0.00 -0.33 -0.00 -0.00 0.35 0.09 0.05 -0.00 29 1 -0.00 -0.00 0.20 -0.00 0.00 -0.19 -0.22 0.04 0.00 30 1 0.00 0.00 -0.30 0.00 -0.00 0.35 0.19 -0.03 -0.00 19 20 21 A A A Frequencies -- 634.1001 634.2975 698.5489 Red. masses -- 6.3957 6.4274 5.6384 Frc consts -- 1.5152 1.5236 1.6211 IR Inten -- 0.2368 0.0285 4.6152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.19 0.00 -0.18 0.18 0.00 -0.04 0.15 0.00 2 6 0.02 0.10 0.00 0.01 0.10 0.00 0.17 -0.02 -0.00 3 6 0.19 0.16 0.00 0.19 0.16 0.00 -0.05 -0.15 0.00 4 6 0.16 -0.15 -0.00 0.16 -0.15 -0.00 -0.05 -0.10 -0.00 5 6 -0.02 -0.09 -0.00 -0.01 -0.10 -0.00 -0.16 0.02 0.00 6 6 -0.18 -0.12 -0.00 -0.18 -0.13 -0.00 -0.04 0.18 -0.00 7 1 -0.08 -0.18 -0.00 -0.08 -0.19 -0.00 0.06 0.11 -0.00 8 6 -0.02 -0.03 -0.00 -0.01 -0.02 -0.00 -0.05 -0.02 0.00 9 6 0.02 -0.02 -0.00 -0.00 -0.03 -0.00 0.22 0.11 -0.00 10 6 0.02 0.02 -0.00 0.00 -0.03 0.00 0.22 -0.11 -0.00 11 6 -0.02 0.03 -0.00 0.01 -0.02 0.00 -0.05 0.02 0.00 12 6 -0.02 0.09 -0.00 0.01 -0.10 0.00 -0.16 -0.02 0.00 13 6 0.16 0.15 -0.00 -0.16 -0.15 0.00 -0.05 0.10 -0.00 14 6 0.19 -0.16 0.00 -0.19 0.16 -0.00 -0.05 0.15 0.00 15 6 0.02 -0.10 0.00 -0.01 0.10 -0.00 0.17 0.02 -0.00 16 6 -0.18 -0.19 0.00 0.18 0.18 -0.00 -0.04 -0.15 0.00 17 6 -0.18 0.12 -0.00 0.18 -0.13 0.00 -0.04 -0.18 -0.00 18 1 -0.08 0.18 -0.00 0.08 -0.19 0.00 0.06 -0.11 -0.00 19 1 -0.09 -0.23 0.00 0.08 0.23 -0.00 -0.25 -0.04 -0.00 20 1 0.00 0.21 -0.00 0.01 -0.21 0.00 0.17 0.01 -0.00 21 1 0.09 -0.22 0.00 -0.09 0.22 -0.00 -0.20 0.05 -0.00 22 1 0.07 0.20 -0.00 -0.05 -0.20 0.00 0.11 0.02 -0.00 23 1 -0.04 0.02 -0.00 0.02 -0.01 0.00 -0.22 -0.07 0.00 24 1 0.06 0.04 0.00 -0.01 -0.03 0.00 0.25 -0.09 0.00 25 1 0.06 -0.04 0.00 0.01 -0.03 0.00 0.25 0.09 0.00 26 1 -0.04 -0.02 -0.00 -0.02 -0.02 -0.00 -0.22 0.07 -0.00 27 1 0.07 -0.20 -0.00 0.05 -0.20 -0.00 0.11 -0.02 -0.00 28 1 0.09 0.22 0.00 0.09 0.22 0.00 -0.20 -0.05 0.00 29 1 0.00 -0.21 -0.00 -0.01 -0.21 -0.00 0.17 -0.01 -0.00 30 1 -0.09 0.23 0.00 -0.08 0.23 0.00 -0.25 0.04 0.00 22 23 24 A A A Frequencies -- 700.6015 703.8515 756.1443 Red. masses -- 2.0868 1.8187 1.5012 Frc consts -- 0.6035 0.5309 0.5057 IR Inten -- 29.2537 0.0000 79.5016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.11 -0.00 -0.00 0.10 0.00 -0.00 -0.01 2 6 0.00 -0.00 0.07 0.00 0.00 -0.06 -0.00 0.00 -0.07 3 6 -0.00 -0.00 -0.11 -0.00 -0.00 0.10 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.06 -0.00 0.00 -0.05 0.00 0.00 -0.06 5 6 -0.00 0.00 -0.09 -0.00 -0.00 0.08 0.00 -0.00 0.08 6 6 -0.00 0.00 0.08 -0.00 0.00 -0.06 0.00 0.00 -0.06 7 1 0.00 -0.00 0.36 0.00 0.00 -0.37 0.00 -0.00 0.15 8 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.04 9 6 0.00 0.00 0.02 0.00 0.00 -0.02 -0.00 0.00 -0.05 10 6 0.00 -0.00 0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.05 11 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.04 12 6 -0.00 -0.00 -0.09 -0.00 -0.00 -0.08 -0.00 0.00 0.08 13 6 -0.00 0.00 0.06 -0.00 0.00 0.05 0.00 -0.00 -0.06 14 6 -0.00 0.00 -0.11 0.00 -0.00 -0.10 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.07 0.00 0.00 0.06 0.00 -0.00 -0.07 16 6 -0.00 -0.00 -0.11 0.00 -0.00 -0.10 0.00 0.00 -0.01 17 6 -0.00 -0.00 0.08 -0.00 0.00 0.06 0.00 -0.00 -0.06 18 1 0.00 0.00 0.36 -0.00 0.00 0.37 -0.00 0.00 0.15 19 1 -0.00 0.00 0.06 -0.00 0.00 0.11 -0.00 0.00 0.36 20 1 0.00 0.00 0.40 -0.00 0.00 0.41 -0.00 0.00 0.34 21 1 -0.00 0.00 0.08 -0.00 0.00 0.13 -0.00 0.00 0.34 22 1 -0.00 0.00 0.37 -0.00 0.00 0.37 -0.00 0.00 0.12 23 1 -0.00 -0.00 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.20 24 1 0.00 -0.00 -0.09 0.00 -0.00 -0.00 -0.00 0.00 0.21 25 1 0.00 0.00 -0.09 0.00 0.00 0.00 -0.00 0.00 0.21 26 1 -0.00 0.00 0.04 -0.00 0.00 0.01 -0.00 0.00 -0.20 27 1 0.00 -0.00 0.37 0.00 0.00 -0.37 -0.00 -0.00 0.12 28 1 -0.00 -0.00 0.08 -0.00 0.00 -0.13 -0.00 -0.00 0.34 29 1 0.00 -0.00 0.40 0.00 0.00 -0.41 -0.00 -0.00 0.34 30 1 -0.00 -0.00 0.06 -0.00 0.00 -0.11 0.00 -0.00 0.36 25 26 27 A A A Frequencies -- 770.3015 840.8341 848.3543 Red. masses -- 1.8358 1.5989 1.2773 Frc consts -- 0.6418 0.6660 0.5416 IR Inten -- 0.0000 1.6135 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 -0.03 0.00 -0.00 -0.05 2 6 -0.00 0.00 -0.09 0.00 -0.00 0.03 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.01 -0.00 -0.00 0.03 0.00 0.00 0.04 4 6 0.00 0.00 -0.07 -0.00 -0.00 0.06 0.00 0.00 0.07 5 6 0.00 -0.00 0.13 0.00 0.00 -0.07 -0.00 -0.00 -0.01 6 6 0.00 0.00 -0.06 -0.00 0.00 -0.04 0.00 -0.00 -0.06 7 1 -0.00 -0.00 0.07 -0.00 -0.00 0.37 0.00 -0.00 0.38 8 6 -0.00 -0.00 0.00 0.00 0.00 0.10 -0.00 -0.00 0.02 9 6 0.00 0.00 -0.05 -0.00 -0.00 -0.07 -0.00 0.00 -0.02 10 6 -0.00 0.00 0.05 0.00 -0.00 -0.07 0.00 0.00 0.02 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.10 0.00 -0.00 -0.02 12 6 -0.00 -0.00 -0.13 -0.00 -0.00 -0.07 0.00 -0.00 0.01 13 6 -0.00 0.00 0.07 -0.00 -0.00 0.06 -0.00 0.00 -0.07 14 6 -0.00 0.00 -0.01 -0.00 0.00 0.03 -0.00 0.00 -0.04 15 6 -0.00 0.00 0.09 -0.00 0.00 0.03 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.05 17 6 -0.00 0.00 0.06 -0.00 0.00 -0.04 -0.00 -0.00 0.06 18 1 0.00 -0.00 -0.07 -0.00 0.00 0.37 -0.00 -0.00 -0.38 19 1 0.00 -0.00 -0.38 0.00 0.00 0.14 -0.00 -0.00 -0.32 20 1 0.00 -0.00 -0.37 0.00 -0.00 -0.15 0.00 -0.00 -0.01 21 1 0.00 -0.00 -0.37 0.00 -0.00 -0.31 -0.00 0.00 0.31 22 1 0.00 -0.00 -0.08 0.00 -0.00 -0.23 -0.00 0.00 0.38 23 1 0.00 0.00 0.15 -0.00 0.00 -0.21 0.00 -0.00 0.04 24 1 -0.00 -0.00 -0.04 0.00 0.00 0.30 -0.00 -0.00 -0.02 25 1 0.00 0.00 0.04 -0.00 0.00 0.30 0.00 -0.00 0.02 26 1 -0.00 -0.00 -0.15 0.00 -0.00 -0.21 -0.00 -0.00 -0.04 27 1 -0.00 -0.00 0.08 0.00 0.00 -0.23 0.00 0.00 -0.38 28 1 0.00 -0.00 0.37 -0.00 0.00 -0.31 0.00 0.00 -0.31 29 1 -0.00 -0.00 0.37 0.00 0.00 -0.15 -0.00 -0.00 0.01 30 1 0.00 -0.00 0.38 -0.00 -0.00 0.14 0.00 -0.00 0.32 28 29 30 A A A Frequencies -- 848.6403 856.6773 893.9205 Red. masses -- 4.6849 1.4490 1.7016 Frc consts -- 1.9879 0.6265 0.8011 IR Inten -- 0.0188 0.6995 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.00 -0.00 0.00 0.04 -0.00 0.00 -0.02 2 6 0.09 0.01 -0.00 0.00 -0.00 0.03 0.00 0.00 -0.05 3 6 -0.11 -0.14 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 4 6 -0.06 -0.14 0.00 -0.00 -0.00 -0.05 -0.00 -0.00 0.04 5 6 0.04 0.01 -0.00 0.00 0.00 -0.05 0.00 -0.00 0.02 6 6 -0.04 0.07 -0.00 -0.00 -0.00 0.04 -0.00 0.00 0.03 7 1 -0.01 0.06 0.00 0.00 0.00 -0.19 -0.00 0.00 -0.23 8 6 0.22 0.12 0.00 0.00 0.00 0.08 0.00 0.00 -0.11 9 6 0.01 -0.07 -0.00 -0.00 -0.00 -0.06 -0.00 -0.00 0.12 10 6 -0.01 -0.07 0.00 -0.00 0.00 -0.06 -0.00 0.00 -0.12 11 6 -0.22 0.12 -0.00 0.00 0.00 0.08 0.00 -0.00 0.11 12 6 -0.04 0.01 0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.02 13 6 0.06 -0.14 -0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 14 6 0.11 -0.14 -0.00 0.00 -0.00 -0.04 -0.00 0.00 -0.00 15 6 -0.09 0.01 -0.00 0.00 0.00 0.03 0.00 0.00 0.05 16 6 0.08 0.14 0.00 -0.00 0.00 0.04 -0.00 -0.00 0.02 17 6 0.04 0.07 0.00 -0.00 0.00 0.04 -0.00 -0.00 -0.03 18 1 0.01 0.06 -0.00 0.00 -0.00 -0.19 -0.00 0.00 0.23 19 1 0.22 0.07 -0.00 0.00 -0.00 -0.34 -0.00 -0.00 -0.13 20 1 -0.09 0.03 0.00 0.00 -0.00 -0.17 0.00 -0.00 -0.31 21 1 0.30 -0.03 0.00 -0.00 0.00 0.19 -0.00 0.00 -0.00 22 1 0.07 -0.15 0.00 -0.00 0.00 0.38 -0.00 0.00 0.26 23 1 -0.30 0.09 0.00 0.00 0.00 -0.20 0.00 0.00 -0.43 24 1 0.21 0.03 -0.00 -0.00 0.00 0.30 -0.00 0.00 0.23 25 1 -0.21 0.03 0.00 -0.00 -0.00 0.30 -0.00 -0.00 -0.23 26 1 0.30 0.09 -0.00 0.00 -0.00 -0.20 0.00 0.00 0.43 27 1 -0.07 -0.15 -0.00 -0.00 -0.00 0.38 -0.00 0.00 -0.26 28 1 -0.30 -0.03 -0.00 -0.00 -0.00 0.19 -0.00 -0.00 0.00 29 1 0.09 0.03 0.00 0.00 0.00 -0.17 0.00 -0.00 0.31 30 1 -0.22 0.07 0.00 -0.00 0.00 -0.34 -0.00 -0.00 0.13 31 32 33 A A A Frequencies -- 898.1717 921.4383 927.6219 Red. masses -- 3.7667 1.4865 1.7007 Frc consts -- 1.7903 0.7436 0.8622 IR Inten -- 2.8582 2.0574 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 2 6 0.04 0.01 -0.00 -0.00 0.00 -0.07 0.00 -0.00 0.06 3 6 -0.09 -0.11 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 4 6 -0.03 -0.11 -0.00 -0.00 -0.00 0.07 0.00 0.00 -0.07 5 6 0.08 0.01 0.00 -0.00 0.00 -0.07 0.00 -0.00 0.08 6 6 -0.03 0.03 0.00 0.00 -0.00 0.07 -0.00 0.00 -0.07 7 1 -0.02 0.04 -0.00 0.00 0.00 -0.38 -0.00 -0.00 0.34 8 6 0.20 0.08 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.08 9 6 -0.10 -0.12 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.08 10 6 -0.10 0.12 0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.08 11 6 0.20 -0.08 -0.00 -0.00 0.00 0.03 0.00 -0.00 0.08 12 6 0.08 -0.01 0.00 -0.00 -0.00 -0.07 0.00 -0.00 -0.08 13 6 -0.03 0.11 0.00 -0.00 -0.00 0.07 -0.00 0.00 0.07 14 6 -0.09 0.11 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 15 6 0.04 -0.01 -0.00 0.00 -0.00 -0.07 0.00 -0.00 -0.06 16 6 -0.06 -0.10 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 17 6 -0.03 -0.03 0.00 -0.00 0.00 0.07 -0.00 0.00 0.07 18 1 -0.02 -0.04 -0.00 0.00 -0.00 -0.38 0.00 -0.00 -0.34 19 1 -0.14 -0.06 0.00 -0.00 -0.00 -0.05 -0.00 -0.00 -0.10 20 1 0.04 -0.04 0.00 -0.00 0.00 0.41 -0.00 0.00 0.38 21 1 -0.24 0.02 -0.00 0.00 0.00 0.05 -0.00 0.00 0.06 22 1 -0.08 0.14 -0.00 0.00 -0.00 -0.35 0.00 -0.00 -0.33 23 1 0.48 0.05 0.00 -0.00 0.00 0.02 0.00 0.00 -0.20 24 1 -0.14 0.09 -0.00 0.00 0.00 0.17 -0.00 0.00 0.22 25 1 -0.14 -0.09 0.00 0.00 0.00 0.17 -0.00 -0.00 -0.22 26 1 0.48 -0.05 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.20 27 1 -0.08 -0.14 -0.00 0.00 0.00 -0.36 -0.00 -0.00 0.33 28 1 -0.24 -0.02 0.00 0.00 -0.00 0.05 -0.00 0.00 -0.06 29 1 0.04 0.04 0.00 -0.00 -0.00 0.41 0.00 0.00 -0.38 30 1 -0.14 0.06 0.00 0.00 0.00 -0.05 -0.00 -0.00 0.10 34 35 36 A A A Frequencies -- 962.1996 962.3378 988.3144 Red. masses -- 1.3494 1.3552 1.2284 Frc consts -- 0.7361 0.7395 0.7070 IR Inten -- 0.0647 0.0000 7.2810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 0.00 0.00 -0.06 -0.00 -0.00 0.05 2 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.06 3 6 0.00 0.00 -0.07 -0.00 -0.00 0.07 -0.00 -0.00 0.05 4 6 -0.00 -0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.02 5 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.06 0.00 -0.00 0.06 0.00 0.00 -0.02 7 1 -0.00 -0.00 0.32 0.00 0.00 -0.32 0.00 -0.00 0.17 8 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.02 9 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.02 10 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 11 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 12 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.05 -0.00 -0.00 0.05 0.00 0.00 -0.02 14 6 0.00 -0.00 -0.07 0.00 -0.00 -0.07 -0.00 0.00 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.06 16 6 -0.00 0.00 0.06 -0.00 0.00 0.06 -0.00 0.00 0.05 17 6 -0.00 -0.00 -0.06 -0.00 -0.00 -0.06 0.00 -0.00 -0.02 18 1 -0.00 0.00 0.32 -0.00 0.00 0.32 -0.00 0.00 0.17 19 1 0.00 -0.00 -0.35 0.00 -0.00 -0.35 0.00 -0.00 -0.35 20 1 0.00 -0.00 -0.02 0.00 -0.00 -0.04 -0.00 0.00 0.35 21 1 -0.00 0.00 0.40 -0.00 0.00 0.41 0.00 -0.00 -0.32 22 1 0.00 -0.00 -0.30 0.00 -0.00 -0.30 -0.00 0.00 0.15 23 1 0.00 -0.00 0.01 0.00 -0.00 0.06 -0.00 -0.00 -0.23 24 1 0.00 -0.00 -0.04 -0.00 -0.00 -0.03 -0.00 -0.00 -0.19 25 1 -0.00 -0.00 -0.04 0.00 -0.00 0.02 0.00 -0.00 -0.19 26 1 0.00 0.00 0.01 0.00 -0.00 -0.06 -0.00 -0.00 -0.23 27 1 0.00 0.00 -0.30 -0.00 -0.00 0.29 -0.00 -0.00 0.15 28 1 -0.00 -0.00 0.41 0.00 0.00 -0.41 0.00 0.00 -0.32 29 1 0.00 0.00 -0.02 -0.00 -0.00 0.03 -0.00 -0.00 0.35 30 1 0.00 0.00 -0.36 -0.00 -0.00 0.34 0.00 0.00 -0.35 37 38 39 A A A Frequencies -- 989.7596 1008.0977 1013.3649 Red. masses -- 1.2496 1.1254 5.8920 Frc consts -- 0.7212 0.6739 3.5649 IR Inten -- 0.0000 47.1010 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 0.00 -0.00 0.02 -0.01 0.05 -0.00 2 6 0.00 0.00 -0.06 -0.00 0.00 -0.02 0.25 -0.01 0.00 3 6 0.00 -0.00 0.05 0.00 0.00 0.02 -0.02 -0.05 -0.00 4 6 0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.10 0.25 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 6 6 -0.00 0.00 -0.03 0.00 0.00 -0.02 -0.14 -0.25 -0.00 7 1 -0.00 -0.00 0.20 -0.00 0.00 0.13 -0.07 -0.30 -0.00 8 6 0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 0.02 0.00 9 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 -0.04 -0.02 0.00 10 6 0.00 -0.00 -0.02 0.00 -0.00 -0.03 0.04 -0.02 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.01 0.02 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 13 6 -0.00 -0.00 0.02 0.00 0.00 -0.01 0.10 0.25 -0.00 14 6 0.00 -0.00 -0.05 -0.00 -0.00 0.02 0.02 -0.05 0.00 15 6 0.00 0.00 0.06 -0.00 -0.00 -0.02 -0.25 -0.01 -0.00 16 6 0.00 -0.00 -0.06 -0.00 0.00 0.02 0.01 0.05 0.00 17 6 -0.00 0.00 0.03 0.00 -0.00 -0.02 0.14 -0.25 0.00 18 1 0.00 -0.00 -0.20 -0.00 -0.00 0.13 0.07 -0.30 0.00 19 1 -0.00 0.00 0.37 0.00 -0.00 -0.13 -0.05 0.06 -0.00 20 1 0.00 -0.00 -0.36 -0.00 0.00 0.11 -0.26 -0.00 0.00 21 1 -0.00 0.00 0.34 -0.00 -0.00 -0.13 -0.01 -0.06 -0.00 22 1 0.00 -0.00 -0.16 -0.00 0.00 0.11 0.02 0.30 0.00 23 1 0.00 0.00 0.11 0.00 0.00 0.50 0.03 0.04 0.00 24 1 0.00 0.00 0.17 -0.00 0.00 0.41 0.12 0.01 0.00 25 1 -0.00 -0.00 -0.17 -0.00 0.00 0.41 -0.12 0.01 -0.00 26 1 0.00 -0.00 -0.11 0.00 0.00 0.50 -0.03 0.04 -0.00 27 1 -0.00 -0.00 0.16 0.00 -0.00 0.11 -0.02 0.30 -0.00 28 1 0.00 0.00 -0.34 -0.00 0.00 -0.13 0.01 -0.06 0.00 29 1 -0.00 -0.00 0.36 -0.00 -0.00 0.11 0.26 -0.00 -0.00 30 1 0.00 0.00 -0.37 -0.00 0.00 -0.13 0.05 0.06 0.00 40 41 42 A A A Frequencies -- 1014.4903 1015.4884 1048.6763 Red. masses -- 5.9993 1.1234 2.8201 Frc consts -- 3.6378 0.6826 1.8272 IR Inten -- 0.0007 0.0000 0.1832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.00 -0.00 -0.01 -0.04 0.14 0.00 2 6 0.25 -0.01 0.00 -0.00 0.00 0.01 -0.08 -0.00 -0.00 3 6 -0.03 -0.06 -0.00 0.00 0.00 -0.01 -0.03 -0.13 -0.00 4 6 -0.10 0.26 0.00 0.00 -0.00 0.01 0.03 0.05 0.00 5 6 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.06 -0.02 -0.00 6 6 -0.14 -0.25 -0.00 0.00 0.00 0.01 0.03 -0.02 0.00 7 1 -0.07 -0.30 -0.00 0.00 0.00 -0.09 0.19 -0.12 -0.00 8 6 0.02 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.08 0.00 9 6 0.00 -0.01 0.00 -0.00 0.00 0.05 0.12 0.07 0.00 10 6 0.00 0.01 -0.00 0.00 -0.00 -0.05 -0.12 0.07 -0.00 11 6 0.02 -0.00 -0.00 0.00 -0.00 -0.04 -0.02 -0.08 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 13 6 -0.10 -0.26 -0.00 -0.00 -0.00 -0.01 -0.03 0.05 -0.00 14 6 -0.03 0.06 0.00 -0.00 0.00 0.01 0.03 -0.13 0.00 15 6 0.25 0.01 -0.00 0.00 0.00 -0.01 0.08 -0.00 0.00 16 6 -0.02 -0.07 0.00 -0.00 -0.00 0.01 0.04 0.14 -0.00 17 6 -0.14 0.25 -0.00 -0.00 0.00 -0.01 -0.03 -0.02 -0.00 18 1 -0.07 0.30 0.00 -0.00 0.00 0.09 -0.19 -0.12 0.00 19 1 0.04 -0.08 -0.00 0.00 -0.00 -0.08 -0.12 0.23 -0.00 20 1 0.25 0.01 0.00 0.00 0.00 0.07 0.09 -0.04 -0.00 21 1 0.01 0.08 -0.00 0.00 0.00 -0.10 -0.16 -0.25 0.00 22 1 -0.00 -0.32 0.00 -0.00 -0.00 0.10 -0.21 0.14 -0.00 23 1 -0.01 -0.01 0.00 0.00 -0.00 0.42 0.01 -0.07 0.00 24 1 -0.01 0.00 0.00 -0.00 0.00 0.53 -0.36 -0.03 0.00 25 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.53 0.36 -0.03 -0.00 26 1 -0.01 0.01 0.00 0.00 -0.00 -0.42 -0.01 -0.07 -0.00 27 1 -0.00 0.32 0.00 -0.00 -0.00 -0.10 0.21 0.14 0.00 28 1 0.01 -0.08 -0.00 -0.00 0.00 0.10 0.16 -0.25 -0.00 29 1 0.25 -0.01 0.00 -0.00 0.00 -0.07 -0.09 -0.04 -0.00 30 1 0.04 0.08 0.00 -0.00 -0.00 0.08 0.12 0.23 0.00 43 44 45 A A A Frequencies -- 1059.1921 1074.5195 1114.5271 Red. masses -- 2.2096 2.4236 1.6293 Frc consts -- 1.4605 1.6487 1.1924 IR Inten -- 4.1900 0.2619 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.13 -0.00 -0.03 -0.05 -0.00 0.04 -0.05 -0.00 2 6 0.12 -0.01 0.00 0.10 -0.02 -0.00 -0.00 0.07 0.00 3 6 0.02 0.13 0.00 -0.01 0.08 0.00 -0.03 -0.04 -0.00 4 6 -0.05 -0.03 -0.00 -0.05 0.01 0.00 0.07 -0.04 -0.00 5 6 -0.01 0.00 0.00 0.06 -0.03 -0.00 -0.03 0.05 0.00 6 6 -0.04 0.03 0.00 -0.02 0.04 0.00 -0.08 -0.03 -0.00 7 1 -0.24 0.15 0.00 -0.16 0.13 0.00 -0.28 0.09 0.00 8 6 0.02 0.01 -0.00 0.04 -0.08 0.00 -0.01 0.01 -0.00 9 6 0.00 -0.01 -0.00 0.15 0.07 0.00 0.01 -0.01 0.00 10 6 0.00 0.01 0.00 -0.15 0.07 -0.00 0.01 0.01 -0.00 11 6 0.02 -0.01 0.00 -0.04 -0.08 0.00 -0.01 -0.01 -0.00 12 6 -0.01 -0.00 -0.00 -0.06 -0.03 0.00 -0.03 -0.05 0.00 13 6 -0.05 0.03 -0.00 0.05 0.01 0.00 0.07 0.04 0.00 14 6 0.02 -0.13 0.00 0.01 0.08 -0.00 -0.03 0.04 -0.00 15 6 0.12 0.01 0.00 -0.10 -0.02 -0.00 -0.00 -0.07 0.00 16 6 0.01 0.13 -0.00 0.03 -0.05 0.00 0.04 0.05 -0.00 17 6 -0.04 -0.03 0.00 0.02 0.04 -0.00 -0.08 0.03 -0.00 18 1 -0.24 -0.15 0.00 0.16 0.13 -0.00 -0.28 -0.09 0.00 19 1 -0.23 0.26 -0.00 0.29 -0.18 0.00 0.22 -0.03 0.00 20 1 0.13 0.01 -0.00 -0.10 -0.11 0.00 0.01 -0.42 0.00 21 1 -0.22 -0.29 0.00 0.17 0.19 -0.00 -0.16 -0.04 0.00 22 1 -0.26 0.14 -0.00 0.21 -0.08 0.00 0.33 -0.09 0.00 23 1 0.04 0.00 -0.00 -0.01 -0.07 0.00 0.05 0.02 0.00 24 1 -0.01 0.01 -0.00 -0.37 -0.02 0.00 0.09 0.05 -0.00 25 1 -0.01 -0.01 0.00 0.37 -0.02 -0.00 0.09 -0.05 -0.00 26 1 0.04 -0.00 0.00 0.01 -0.07 -0.00 0.05 -0.02 -0.00 27 1 -0.26 -0.14 -0.00 -0.21 -0.08 -0.00 0.33 0.09 0.00 28 1 -0.22 0.29 0.00 -0.17 0.19 0.00 -0.16 0.04 0.00 29 1 0.13 -0.01 -0.00 0.10 -0.11 -0.00 0.01 0.42 0.00 30 1 -0.23 -0.26 -0.00 -0.29 -0.18 -0.00 0.22 0.03 0.00 46 47 48 A A A Frequencies -- 1116.8119 1193.0223 1193.1167 Red. masses -- 1.5686 1.0987 1.0972 Frc consts -- 1.1527 0.9213 0.9202 IR Inten -- 6.0859 0.1859 0.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.00 0.03 0.01 0.00 -0.03 -0.01 -0.00 2 6 0.01 0.06 0.00 -0.00 -0.04 -0.00 0.00 0.04 0.00 3 6 -0.03 -0.03 -0.00 -0.02 0.02 0.00 0.02 -0.02 -0.00 4 6 0.07 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.05 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 6 6 -0.07 -0.03 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 7 1 -0.31 0.11 0.00 -0.10 0.06 0.00 0.11 -0.07 -0.00 8 6 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.05 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 13 6 -0.07 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.03 -0.03 0.00 -0.02 -0.02 -0.00 -0.02 -0.02 -0.00 15 6 -0.01 0.06 -0.00 -0.00 0.04 -0.00 -0.00 0.04 -0.00 16 6 -0.03 -0.05 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 17 6 0.07 -0.03 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 18 1 0.31 0.11 -0.00 -0.10 -0.06 0.00 -0.11 -0.07 0.00 19 1 -0.18 0.02 -0.00 0.34 -0.17 0.00 0.34 -0.17 0.00 20 1 -0.02 0.41 -0.00 -0.02 0.46 -0.00 -0.02 0.46 -0.00 21 1 0.19 0.06 -0.00 -0.28 -0.18 0.00 -0.28 -0.18 0.00 22 1 -0.30 0.08 -0.00 0.10 -0.05 0.00 0.10 -0.05 0.00 23 1 -0.07 -0.05 0.00 0.02 0.00 0.00 0.02 0.00 -0.00 24 1 -0.16 -0.05 0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 25 1 0.16 -0.05 -0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 26 1 0.07 -0.05 -0.00 0.02 -0.00 -0.00 -0.02 0.00 0.00 27 1 0.30 0.08 0.00 0.10 0.05 0.00 -0.10 -0.05 -0.00 28 1 -0.19 0.06 0.00 -0.28 0.18 0.00 0.28 -0.18 -0.00 29 1 0.02 0.41 0.00 -0.02 -0.46 -0.00 0.02 0.46 0.00 30 1 0.18 0.02 0.00 0.34 0.17 0.00 -0.34 -0.17 -0.00 49 50 51 A A A Frequencies -- 1217.2239 1217.2505 1239.7797 Red. masses -- 1.1626 1.1500 2.1193 Frc consts -- 1.0149 1.0039 1.9192 IR Inten -- 0.0555 0.0762 0.5955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.00 0.03 0.02 0.00 -0.03 0.04 0.00 2 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.02 0.03 0.00 0.02 -0.02 -0.00 -0.06 -0.02 -0.00 4 6 0.03 0.01 0.00 -0.03 -0.01 -0.00 0.06 0.03 0.00 5 6 -0.04 0.01 0.00 0.03 -0.01 -0.00 0.17 -0.06 -0.00 6 6 0.04 -0.03 -0.00 -0.03 0.02 0.00 0.02 0.01 0.00 7 1 0.36 -0.23 -0.00 -0.31 0.20 0.00 -0.19 0.15 0.00 8 6 0.01 0.02 -0.00 -0.01 -0.01 0.00 -0.04 -0.06 0.00 9 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.02 0.00 10 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.02 0.00 11 6 0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.04 0.06 -0.00 12 6 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.17 0.06 -0.00 13 6 0.03 -0.01 0.00 0.03 -0.01 0.00 0.06 -0.03 0.00 14 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.06 0.02 -0.00 15 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.02 0.02 -0.00 -0.03 0.02 -0.00 -0.03 -0.04 0.00 17 6 0.03 0.02 -0.00 0.04 0.02 -0.00 0.02 -0.01 0.00 18 1 0.33 0.22 -0.00 0.34 0.22 -0.00 -0.19 -0.15 0.00 19 1 -0.24 0.14 -0.00 -0.28 0.15 -0.00 -0.25 0.07 -0.00 20 1 -0.01 0.02 -0.00 -0.01 0.03 -0.00 0.00 -0.04 0.00 21 1 -0.24 -0.17 0.00 -0.29 -0.19 0.00 -0.30 -0.12 0.00 22 1 0.30 -0.15 0.00 0.33 -0.16 0.00 0.14 -0.06 0.00 23 1 0.10 0.02 0.00 0.09 0.02 0.00 -0.38 -0.08 -0.00 24 1 0.05 0.03 0.00 0.04 0.02 0.00 -0.17 -0.10 0.00 25 1 0.06 -0.03 0.00 -0.04 0.02 -0.00 -0.17 0.10 -0.00 26 1 0.10 -0.02 0.00 -0.08 0.02 -0.00 -0.38 0.08 -0.00 27 1 0.33 0.16 0.00 -0.31 -0.15 -0.00 0.14 0.06 0.00 28 1 -0.27 0.18 0.00 0.27 -0.18 -0.00 -0.30 0.12 0.00 29 1 -0.01 -0.02 -0.00 0.01 0.02 0.00 0.00 0.04 0.00 30 1 -0.27 -0.15 -0.00 0.25 0.14 0.00 -0.25 -0.07 -0.00 52 53 54 A A A Frequencies -- 1263.6013 1307.3682 1335.7392 Red. masses -- 1.7230 2.8962 2.3087 Frc consts -- 1.6209 2.9166 2.4270 IR Inten -- 2.0757 1.4538 0.4472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.00 -0.07 0.00 -0.00 0.07 0.03 0.00 2 6 0.00 0.01 0.00 0.01 0.03 0.00 -0.01 -0.04 -0.00 3 6 0.05 0.01 0.00 0.00 -0.06 -0.00 -0.04 0.06 0.00 4 6 -0.06 -0.03 -0.00 -0.00 -0.02 -0.00 0.02 0.03 0.00 5 6 -0.12 0.07 0.00 0.16 0.12 0.00 -0.06 -0.13 -0.00 6 6 -0.01 -0.02 -0.00 0.06 -0.06 -0.00 -0.04 0.05 0.00 7 1 0.18 -0.15 -0.00 0.03 -0.04 -0.00 -0.11 0.10 0.00 8 6 0.05 0.02 -0.00 -0.12 -0.01 -0.00 0.07 0.09 0.00 9 6 0.02 0.01 0.00 -0.11 0.04 0.00 -0.02 -0.09 0.00 10 6 -0.02 0.01 -0.00 0.11 0.04 -0.00 -0.02 0.09 -0.00 11 6 -0.05 0.02 0.00 0.12 -0.01 0.00 0.07 -0.09 0.00 12 6 0.12 0.07 -0.00 -0.16 0.12 -0.00 -0.06 0.13 -0.00 13 6 0.06 -0.03 0.00 0.00 -0.02 0.00 0.02 -0.03 0.00 14 6 -0.05 0.01 -0.00 -0.00 -0.06 0.00 -0.04 -0.06 0.00 15 6 -0.00 0.01 -0.00 -0.01 0.03 -0.00 -0.01 0.04 -0.00 16 6 -0.01 -0.03 0.00 0.07 0.00 0.00 0.07 -0.03 0.00 17 6 0.01 -0.02 0.00 -0.06 -0.06 0.00 -0.04 -0.05 0.00 18 1 -0.18 -0.15 0.00 -0.03 -0.04 -0.00 -0.11 -0.10 0.00 19 1 -0.20 0.06 -0.00 0.02 0.03 -0.00 -0.12 0.07 -0.00 20 1 -0.00 -0.04 0.00 -0.00 -0.05 0.00 -0.00 0.01 0.00 21 1 -0.19 -0.07 0.00 0.25 0.10 0.00 0.22 0.11 0.00 22 1 0.11 -0.06 0.00 0.32 -0.19 0.00 0.24 -0.14 0.00 23 1 -0.45 -0.16 0.00 -0.32 -0.21 0.00 -0.33 -0.27 0.00 24 1 -0.27 -0.10 0.00 -0.19 -0.10 0.00 0.21 0.20 -0.00 25 1 0.27 -0.10 0.00 0.19 -0.10 0.00 0.21 -0.20 0.00 26 1 0.45 -0.16 0.00 0.32 -0.21 -0.00 -0.33 0.27 0.00 27 1 -0.11 -0.06 -0.00 -0.32 -0.19 -0.00 0.24 0.14 0.00 28 1 0.19 -0.07 -0.00 -0.25 0.10 0.00 0.22 -0.11 -0.00 29 1 0.00 -0.04 -0.00 0.00 -0.05 -0.00 -0.00 -0.01 -0.00 30 1 0.20 0.06 0.00 -0.02 0.03 0.00 -0.12 -0.07 -0.00 55 56 57 A A A Frequencies -- 1343.7802 1371.2920 1373.8120 Red. masses -- 1.6410 2.3145 1.7559 Frc consts -- 1.7459 2.5643 1.9526 IR Inten -- 0.5353 0.3002 0.1002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.00 -0.06 -0.03 -0.00 -0.03 -0.02 -0.00 2 6 0.00 0.04 0.00 0.01 0.12 0.00 0.01 0.10 0.00 3 6 0.02 -0.03 -0.00 0.06 -0.03 -0.00 0.04 -0.01 -0.00 4 6 -0.03 -0.02 -0.00 -0.12 -0.05 -0.00 -0.10 -0.04 -0.00 5 6 0.06 0.07 0.00 -0.01 0.04 0.00 -0.02 -0.00 0.00 6 6 0.04 -0.03 -0.00 0.11 -0.06 -0.00 0.09 -0.04 -0.00 7 1 0.02 -0.01 -0.00 -0.27 0.19 0.00 -0.31 0.21 0.00 8 6 -0.05 0.08 -0.00 0.01 0.03 0.00 0.02 -0.01 0.00 9 6 -0.01 -0.04 -0.00 0.02 -0.04 0.00 -0.00 0.01 0.00 10 6 -0.01 0.04 -0.00 -0.02 -0.04 0.00 -0.00 -0.01 0.00 11 6 -0.05 -0.08 0.00 -0.01 0.03 -0.00 0.02 0.01 0.00 12 6 0.06 -0.07 0.00 0.01 0.04 -0.00 -0.02 0.00 0.00 13 6 -0.03 0.02 -0.00 0.12 -0.05 0.00 -0.10 0.04 -0.00 14 6 0.02 0.03 -0.00 -0.06 -0.03 -0.00 0.04 0.01 0.00 15 6 0.00 -0.04 0.00 -0.01 0.12 -0.00 0.01 -0.10 0.00 16 6 -0.04 0.01 -0.00 0.06 -0.03 0.00 -0.03 0.02 -0.00 17 6 0.04 0.03 -0.00 -0.11 -0.06 0.00 0.09 0.04 -0.00 18 1 0.02 0.01 0.00 0.27 0.19 -0.00 -0.31 -0.21 0.00 19 1 -0.00 -0.01 0.00 0.11 -0.06 0.00 -0.15 0.07 -0.00 20 1 -0.00 0.07 -0.00 0.01 -0.28 0.00 -0.01 0.27 -0.00 21 1 -0.09 -0.04 -0.00 -0.12 -0.06 0.00 0.17 0.09 -0.00 22 1 -0.13 0.07 -0.00 -0.31 0.17 -0.00 0.36 -0.20 0.00 23 1 -0.24 -0.16 0.00 0.23 0.14 -0.00 0.04 0.02 -0.00 24 1 0.52 0.28 -0.00 -0.11 -0.08 0.00 -0.09 -0.05 0.00 25 1 0.52 -0.28 0.00 0.11 -0.08 0.00 -0.09 0.05 -0.00 26 1 -0.24 0.16 -0.00 -0.23 0.14 -0.00 0.04 -0.02 -0.00 27 1 -0.13 -0.07 -0.00 0.31 0.17 0.00 0.36 0.20 0.00 28 1 -0.09 0.04 0.00 0.12 -0.06 -0.00 0.17 -0.09 -0.00 29 1 -0.00 -0.07 -0.00 -0.01 -0.28 -0.00 -0.01 -0.27 -0.00 30 1 -0.00 0.01 0.00 -0.11 -0.06 -0.00 -0.15 -0.07 -0.00 58 59 60 A A A Frequencies -- 1379.3685 1384.3870 1392.0293 Red. masses -- 1.6939 1.3445 1.5374 Frc consts -- 1.8988 1.5182 1.7553 IR Inten -- 0.3533 2.2229 14.2534 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 -0.00 0.00 0.00 0.04 0.03 0.00 2 6 0.00 -0.02 -0.00 0.00 0.03 0.00 0.00 -0.02 -0.00 3 6 -0.06 0.04 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 4 6 0.01 0.01 0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 5 6 0.01 -0.09 -0.00 -0.01 -0.02 -0.00 0.04 -0.06 -0.00 6 6 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 7 1 -0.21 0.14 0.00 -0.15 0.10 0.00 -0.13 0.08 0.00 8 6 -0.02 0.06 0.00 0.01 -0.08 0.00 -0.07 0.02 0.00 9 6 -0.09 -0.00 -0.00 -0.01 0.08 -0.00 -0.02 0.08 -0.00 10 6 0.09 -0.00 -0.00 0.01 0.08 -0.00 -0.02 -0.08 0.00 11 6 0.02 0.06 -0.00 -0.01 -0.08 0.00 -0.07 -0.02 0.00 12 6 -0.01 -0.09 0.00 0.01 -0.02 0.00 0.04 0.06 -0.00 13 6 -0.01 0.01 -0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 14 6 0.06 0.04 -0.00 -0.00 0.00 0.00 -0.05 -0.02 -0.00 15 6 -0.00 -0.02 0.00 -0.00 0.03 -0.00 0.00 0.02 -0.00 16 6 -0.06 0.04 -0.00 0.00 0.00 -0.00 0.04 -0.03 0.00 17 6 0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.00 18 1 0.21 0.14 -0.00 0.15 0.10 -0.00 -0.13 -0.08 0.00 19 1 0.23 -0.10 0.00 0.06 -0.03 0.00 -0.16 0.07 -0.00 20 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.00 0.07 -0.00 21 1 -0.20 -0.13 -0.00 -0.07 -0.04 0.00 0.10 0.08 0.00 22 1 -0.16 0.08 -0.00 -0.14 0.07 -0.00 0.03 -0.01 0.00 23 1 -0.28 -0.08 0.00 -0.34 -0.23 0.00 0.46 0.23 -0.00 24 1 -0.34 -0.20 0.00 0.41 0.27 -0.00 0.36 0.10 -0.00 25 1 0.34 -0.20 0.00 -0.41 0.27 -0.00 0.36 -0.10 0.00 26 1 0.28 -0.08 0.00 0.34 -0.23 0.00 0.46 -0.23 -0.00 27 1 0.16 0.08 0.00 0.14 0.07 0.00 0.03 0.01 0.00 28 1 0.20 -0.13 -0.00 0.07 -0.04 -0.00 0.10 -0.08 -0.00 29 1 -0.00 -0.12 -0.00 -0.00 -0.07 -0.00 -0.00 -0.07 -0.00 30 1 -0.23 -0.10 -0.00 -0.06 -0.03 -0.00 -0.16 -0.06 -0.00 61 62 63 A A A Frequencies -- 1496.8038 1498.0478 1545.1045 Red. masses -- 2.2219 2.3031 2.1808 Frc consts -- 2.9330 3.0452 3.0675 IR Inten -- 3.1770 7.2282 35.9267 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.00 -0.11 -0.00 -0.00 -0.07 -0.07 -0.00 2 6 -0.01 0.08 0.00 0.00 -0.08 -0.00 0.07 0.01 0.00 3 6 -0.10 -0.00 -0.00 0.10 0.00 0.00 -0.08 0.07 0.00 4 6 0.07 -0.03 -0.00 -0.07 0.04 0.00 -0.05 -0.07 -0.00 5 6 0.00 0.11 0.00 -0.01 -0.11 -0.00 0.10 0.01 0.00 6 6 -0.06 -0.04 -0.00 0.07 0.04 0.00 -0.06 0.07 0.00 7 1 0.04 -0.12 -0.00 -0.06 0.14 0.00 0.31 -0.16 -0.00 8 6 -0.01 -0.01 -0.00 0.02 0.02 0.00 -0.01 -0.02 -0.00 9 6 0.03 -0.03 0.00 -0.06 0.02 -0.00 -0.01 0.02 -0.00 10 6 0.03 0.03 -0.00 0.06 0.02 -0.00 -0.01 -0.02 0.00 11 6 -0.01 0.01 -0.00 -0.02 0.02 -0.00 -0.01 0.02 -0.00 12 6 0.00 -0.11 0.00 0.01 -0.11 0.00 0.10 -0.01 0.00 13 6 0.07 0.03 0.00 0.07 0.04 -0.00 -0.05 0.07 -0.00 14 6 -0.10 0.00 -0.00 -0.10 0.00 -0.00 -0.08 -0.07 0.00 15 6 -0.01 -0.08 0.00 -0.00 -0.08 0.00 0.07 -0.01 0.00 16 6 0.11 -0.01 0.00 0.11 -0.00 0.00 -0.07 0.07 -0.00 17 6 -0.06 0.04 -0.00 -0.07 0.04 -0.00 -0.06 -0.07 0.00 18 1 0.04 0.12 -0.00 0.06 0.14 -0.00 0.31 0.16 -0.00 19 1 -0.28 0.20 -0.00 -0.26 0.20 -0.00 0.29 -0.10 0.00 20 1 -0.03 0.42 -0.00 -0.03 0.43 -0.00 0.08 0.05 -0.00 21 1 0.17 0.19 -0.00 0.18 0.19 -0.00 0.31 0.17 -0.00 22 1 -0.12 0.14 -0.00 -0.10 0.14 -0.00 0.30 -0.09 0.00 23 1 -0.12 -0.04 0.00 -0.10 -0.03 0.00 -0.06 -0.00 -0.00 24 1 -0.14 -0.04 0.00 -0.11 -0.06 0.00 0.03 -0.00 0.00 25 1 -0.14 0.04 -0.00 0.11 -0.06 0.00 0.03 0.00 -0.00 26 1 -0.12 0.04 -0.00 0.10 -0.03 0.00 -0.06 0.00 -0.00 27 1 -0.12 -0.14 -0.00 0.10 0.14 0.00 0.30 0.09 0.00 28 1 0.17 -0.19 -0.00 -0.18 0.19 0.00 0.31 -0.17 -0.00 29 1 -0.03 -0.42 -0.00 0.03 0.43 0.00 0.08 -0.05 -0.00 30 1 -0.28 -0.20 -0.00 0.26 0.20 0.00 0.29 0.10 0.00 64 65 66 A A A Frequencies -- 1546.4619 1626.8504 1631.1412 Red. masses -- 2.1985 4.7172 4.9390 Frc consts -- 3.0978 7.3559 7.7424 IR Inten -- 0.2466 4.4843 0.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.00 -0.07 -0.13 -0.00 -0.03 -0.14 -0.00 2 6 -0.07 -0.00 -0.00 0.03 0.21 0.00 0.01 0.25 0.00 3 6 0.08 -0.08 -0.00 -0.02 -0.10 -0.00 0.04 -0.14 -0.00 4 6 0.05 0.07 0.00 0.11 0.09 0.00 0.07 0.12 0.00 5 6 -0.11 -0.00 -0.00 -0.06 -0.12 -0.00 -0.02 -0.18 -0.00 6 6 0.05 -0.07 -0.00 -0.03 0.09 0.00 -0.08 0.12 0.00 7 1 -0.30 0.15 0.00 0.15 -0.02 -0.00 0.22 -0.06 -0.00 8 6 0.03 0.01 -0.00 0.12 -0.07 0.00 0.03 -0.00 0.00 9 6 0.02 -0.00 -0.00 -0.14 0.07 -0.00 -0.03 0.03 -0.00 10 6 -0.02 -0.00 -0.00 0.14 0.07 -0.00 -0.03 -0.03 0.00 11 6 -0.03 0.01 -0.00 -0.12 -0.07 0.00 0.03 0.00 -0.00 12 6 0.11 -0.00 0.00 0.06 -0.12 0.00 -0.02 0.18 -0.00 13 6 -0.05 0.07 -0.00 -0.11 0.09 -0.00 0.07 -0.12 0.00 14 6 -0.08 -0.08 0.00 0.02 -0.10 0.00 0.04 0.14 -0.00 15 6 0.07 -0.00 0.00 -0.03 0.21 -0.00 0.01 -0.25 0.00 16 6 -0.07 0.07 -0.00 0.07 -0.13 0.00 -0.03 0.14 -0.00 17 6 -0.05 -0.07 0.00 0.03 0.09 -0.00 -0.08 -0.12 0.00 18 1 0.30 0.15 -0.00 -0.15 -0.02 -0.00 0.22 0.06 -0.00 19 1 0.29 -0.10 0.00 -0.17 -0.02 -0.00 0.14 0.06 -0.00 20 1 0.08 0.03 0.00 -0.01 -0.33 0.00 -0.02 0.37 -0.00 21 1 0.30 0.16 -0.00 0.07 -0.09 0.00 -0.17 0.03 -0.00 22 1 0.32 -0.11 0.00 0.26 -0.09 0.00 -0.23 0.04 -0.00 23 1 -0.03 0.00 -0.00 0.17 0.05 -0.00 0.06 0.02 0.00 24 1 -0.03 -0.01 0.00 -0.20 -0.08 0.00 0.13 0.04 -0.00 25 1 0.03 -0.01 0.00 0.20 -0.08 0.00 0.13 -0.04 0.00 26 1 0.03 0.00 0.00 -0.17 0.05 0.00 0.06 -0.02 0.00 27 1 -0.32 -0.11 -0.00 -0.26 -0.10 -0.00 -0.23 -0.04 -0.00 28 1 -0.30 0.16 0.00 -0.07 -0.09 -0.00 -0.17 -0.03 -0.00 29 1 -0.08 0.03 0.00 0.01 -0.33 -0.00 -0.02 -0.37 -0.00 30 1 -0.29 -0.10 -0.00 0.17 -0.02 0.00 0.14 -0.06 -0.00 67 68 69 A A A Frequencies -- 1644.1192 1659.5979 1672.6265 Red. masses -- 4.7509 5.4291 5.3159 Frc consts -- 7.5665 8.8102 8.7624 IR Inten -- 0.1143 21.2909 0.8721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.20 -0.05 -0.00 -0.16 -0.05 -0.00 2 6 0.05 -0.12 -0.00 0.10 0.01 0.00 0.08 0.04 0.00 3 6 -0.14 0.11 0.00 -0.19 0.06 0.00 -0.13 0.02 0.00 4 6 0.09 -0.05 -0.00 0.21 0.04 0.00 0.16 0.06 0.00 5 6 -0.09 0.13 0.00 -0.14 0.00 -0.00 -0.08 -0.06 -0.00 6 6 0.14 -0.10 -0.00 0.20 -0.06 -0.00 0.15 -0.02 -0.00 7 1 -0.20 0.12 0.00 -0.19 0.19 0.00 -0.12 0.16 0.00 8 6 0.13 -0.10 -0.00 0.03 -0.00 -0.00 -0.14 0.13 0.00 9 6 -0.12 0.07 -0.00 -0.00 0.00 -0.00 0.18 -0.10 0.00 10 6 0.12 0.07 -0.00 -0.00 -0.00 -0.00 -0.18 -0.10 0.00 11 6 -0.13 -0.10 0.00 0.03 0.00 -0.00 0.14 0.13 -0.00 12 6 0.09 0.13 -0.00 -0.14 -0.00 -0.00 0.08 -0.06 0.00 13 6 -0.09 -0.05 -0.00 0.21 -0.04 0.00 -0.16 0.06 -0.00 14 6 0.14 0.11 -0.00 -0.19 -0.06 -0.00 0.13 0.02 0.00 15 6 -0.05 -0.12 0.00 0.10 -0.01 0.00 -0.08 0.04 -0.00 16 6 0.08 0.04 -0.00 -0.20 0.05 -0.00 0.16 -0.05 0.00 17 6 -0.14 -0.10 0.00 0.20 0.06 -0.00 -0.15 -0.02 -0.00 18 1 0.20 0.12 -0.00 -0.19 -0.19 0.00 0.12 0.16 -0.00 19 1 -0.03 0.11 -0.00 0.19 -0.16 0.00 -0.17 0.12 -0.00 20 1 -0.07 0.15 -0.00 0.11 0.02 0.00 -0.08 -0.05 0.00 21 1 -0.21 -0.11 -0.00 0.17 0.18 -0.00 -0.08 -0.12 0.00 22 1 0.05 -0.12 0.00 -0.23 0.18 -0.00 0.17 -0.10 0.00 23 1 0.35 0.11 -0.00 -0.01 -0.01 0.00 -0.34 -0.08 -0.00 24 1 -0.15 -0.04 0.00 0.02 0.01 -0.00 0.17 0.04 -0.00 25 1 0.15 -0.04 0.00 0.02 -0.01 0.00 -0.17 0.04 -0.00 26 1 -0.35 0.11 0.00 -0.01 0.01 0.00 0.34 -0.08 -0.00 27 1 -0.05 -0.12 -0.00 -0.23 -0.18 -0.00 -0.17 -0.10 -0.00 28 1 0.21 -0.11 -0.00 0.17 -0.18 -0.00 0.08 -0.12 -0.00 29 1 0.07 0.15 0.00 0.11 -0.02 -0.00 0.08 -0.05 -0.00 30 1 0.03 0.11 0.00 0.19 0.16 0.00 0.17 0.12 0.00 70 71 72 A A A Frequencies -- 1711.6225 3148.2535 3159.4890 Red. masses -- 4.3182 1.0892 1.0875 Frc consts -- 7.4537 6.3605 6.3961 IR Inten -- 4.9176 0.0071 6.4538 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.04 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 7 1 -0.01 -0.02 -0.00 0.03 0.04 0.00 -0.06 -0.09 -0.00 8 6 0.20 -0.18 0.00 0.02 0.05 -0.00 -0.02 -0.05 0.00 9 6 -0.17 0.20 -0.00 -0.01 -0.03 0.00 0.00 0.01 -0.00 10 6 -0.17 -0.20 0.00 -0.01 0.03 -0.00 -0.00 0.01 -0.00 11 6 0.20 0.18 -0.00 0.02 -0.05 -0.00 0.02 -0.05 -0.00 12 6 -0.04 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 18 1 -0.01 0.03 -0.00 0.03 -0.04 0.00 0.06 -0.09 0.00 19 1 -0.04 0.02 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 20 1 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 21 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 22 1 -0.03 0.04 -0.00 0.02 0.04 0.00 0.01 0.03 0.00 23 1 -0.32 -0.04 0.00 -0.26 0.57 0.00 -0.28 0.62 0.00 24 1 0.48 0.07 -0.00 0.13 -0.30 0.00 0.06 -0.12 0.00 25 1 0.48 -0.07 0.00 0.13 0.30 -0.00 -0.06 -0.12 0.00 26 1 -0.32 0.04 0.00 -0.26 -0.57 0.00 0.28 0.62 -0.00 27 1 -0.03 -0.04 -0.00 0.02 -0.04 -0.00 -0.01 0.03 0.00 28 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 29 1 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 30 1 -0.04 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 73 74 75 A A A Frequencies -- 3160.3626 3175.2986 3176.0438 Red. masses -- 1.0843 1.0890 1.0859 Frc consts -- 6.3806 6.4691 6.4536 IR Inten -- 57.0771 12.9119 19.9236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 4 6 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.02 -0.04 -0.00 7 1 0.03 0.05 0.00 -0.13 -0.20 -0.00 0.29 0.46 0.00 8 6 0.01 0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 9 6 0.02 0.05 -0.00 -0.02 -0.05 0.00 -0.00 -0.00 0.00 10 6 0.02 -0.05 0.00 0.02 -0.05 0.00 -0.00 0.00 -0.00 11 6 0.01 -0.02 -0.00 0.00 -0.01 -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 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.00 17 6 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.02 0.04 -0.00 18 1 0.03 -0.05 0.00 0.13 -0.20 0.00 0.29 -0.46 0.00 19 1 0.01 0.01 -0.00 0.06 0.11 -0.00 0.16 0.32 -0.00 20 1 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.19 -0.01 -0.00 21 1 -0.02 0.03 -0.00 -0.03 0.05 -0.00 0.09 -0.14 0.00 22 1 -0.04 -0.08 -0.00 -0.07 -0.14 -0.00 0.03 0.06 0.00 23 1 -0.13 0.30 0.00 -0.04 0.08 0.00 0.03 -0.06 -0.00 24 1 -0.25 0.56 -0.00 -0.26 0.56 -0.00 0.00 -0.01 0.00 25 1 -0.25 -0.56 0.00 0.26 0.56 -0.00 0.00 0.01 -0.00 26 1 -0.13 -0.30 0.00 0.04 0.08 -0.00 0.03 0.06 -0.00 27 1 -0.04 0.08 0.00 0.07 -0.14 -0.00 0.03 -0.06 -0.00 28 1 -0.02 -0.03 -0.00 0.03 0.05 0.00 0.09 0.14 0.00 29 1 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.19 0.01 -0.00 30 1 0.01 -0.01 -0.00 -0.06 0.11 0.00 0.16 -0.32 -0.00 76 77 78 A A A Frequencies -- 3176.3307 3183.3758 3183.8517 Red. masses -- 1.0856 1.0866 1.0868 Frc consts -- 6.4532 6.4876 6.4907 IR Inten -- 10.6512 0.2573 1.7088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.02 -0.00 0.00 -0.03 0.00 -0.00 0.03 -0.00 0.00 3 6 -0.01 -0.01 -0.00 0.02 0.04 0.00 -0.02 -0.04 -0.00 4 6 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.02 -0.04 -0.00 -0.01 -0.02 -0.00 0.01 0.02 0.00 7 1 0.26 0.41 0.00 0.16 0.25 0.00 -0.16 -0.25 -0.00 8 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.01 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 10 6 0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 11 6 0.01 -0.01 -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 0.01 -0.00 0.01 0.02 0.00 0.01 0.01 0.00 14 6 0.01 -0.01 0.00 0.02 -0.04 0.00 0.02 -0.04 0.00 15 6 -0.02 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 -0.00 -0.00 16 6 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 0.02 -0.04 0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 18 1 -0.26 0.41 -0.00 0.16 -0.25 0.00 0.16 -0.25 0.00 19 1 -0.15 -0.30 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 20 1 0.20 0.01 0.00 0.30 0.01 0.00 0.30 0.01 0.00 21 1 -0.11 0.17 -0.00 -0.27 0.43 -0.00 -0.26 0.41 -0.00 22 1 -0.05 -0.11 -0.00 -0.11 -0.22 -0.00 -0.09 -0.18 -0.00 23 1 -0.06 0.12 0.00 0.01 -0.03 -0.00 0.03 -0.06 -0.00 24 1 -0.08 0.18 -0.00 0.03 -0.07 0.00 0.08 -0.17 0.00 25 1 0.08 0.18 -0.00 0.03 0.07 -0.00 -0.08 -0.17 0.00 26 1 0.06 0.12 -0.00 0.01 0.03 -0.00 -0.03 -0.06 0.00 27 1 0.05 -0.11 -0.00 -0.11 0.21 0.00 0.09 -0.18 -0.00 28 1 0.11 0.17 0.00 -0.27 -0.43 -0.00 0.26 0.42 0.00 29 1 -0.20 0.01 -0.00 0.30 -0.01 0.00 -0.30 0.01 -0.00 30 1 0.15 -0.30 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 79 80 81 A A A Frequencies -- 3193.3232 3193.5139 3202.9727 Red. masses -- 1.0908 1.0909 1.0928 Frc consts -- 6.5538 6.5553 6.6055 IR Inten -- 5.8321 22.9501 9.9087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.02 -0.03 -0.00 -0.01 0.03 0.00 2 6 0.03 -0.00 -0.00 -0.03 0.00 0.00 -0.02 -0.00 -0.00 3 6 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 4 6 0.01 -0.02 -0.00 -0.01 0.02 0.00 -0.02 0.04 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 7 1 -0.16 -0.24 -0.00 0.16 0.24 0.00 -0.07 -0.11 -0.00 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 -0.00 0.00 0.01 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 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 0.01 0.02 -0.00 0.01 0.02 -0.00 -0.02 -0.04 -0.00 14 6 0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 15 6 0.03 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 -0.00 16 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.01 -0.03 0.00 17 6 0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 18 1 -0.16 0.24 -0.00 -0.16 0.24 -0.00 -0.07 0.11 -0.00 19 1 0.19 0.37 -0.00 0.19 0.37 -0.00 0.15 0.30 -0.00 20 1 -0.33 -0.02 -0.00 -0.32 -0.02 -0.00 0.28 0.01 0.00 21 1 -0.13 0.21 -0.00 -0.14 0.22 -0.00 -0.09 0.14 -0.00 22 1 -0.11 -0.23 -0.00 -0.10 -0.21 -0.00 0.23 0.46 0.00 23 1 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 24 1 0.02 -0.03 0.00 0.03 -0.07 0.00 -0.03 0.06 -0.00 25 1 0.02 0.03 -0.00 -0.03 -0.07 0.00 -0.03 -0.06 0.00 26 1 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.00 27 1 -0.11 0.23 0.00 0.10 -0.21 -0.00 0.23 -0.45 -0.00 28 1 -0.13 -0.21 -0.00 0.14 0.22 0.00 -0.09 -0.14 -0.00 29 1 -0.33 0.02 -0.00 0.32 -0.02 0.00 0.28 -0.01 0.00 30 1 0.19 -0.37 -0.00 -0.19 0.38 0.00 0.15 -0.30 -0.00 82 83 84 A A A Frequencies -- 3203.2777 3210.6956 3211.0077 Red. masses -- 1.0927 1.0974 1.0973 Frc consts -- 6.6061 6.6654 6.6661 IR Inten -- 66.0149 68.3744 3.3022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 2 6 0.03 0.00 0.00 -0.04 0.00 -0.00 -0.04 0.00 -0.00 3 6 -0.01 -0.01 -0.00 -0.02 -0.03 -0.00 -0.02 -0.03 -0.00 4 6 0.02 -0.04 -0.00 0.01 -0.03 -0.00 0.01 -0.03 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 7 1 0.07 0.11 0.00 -0.05 -0.08 -0.00 -0.05 -0.08 -0.00 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 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 -0.02 -0.04 -0.00 0.01 0.03 0.00 -0.01 -0.03 -0.00 14 6 0.01 -0.01 0.00 -0.02 0.03 -0.00 0.02 -0.03 0.00 15 6 -0.03 0.00 -0.00 -0.04 -0.00 -0.00 0.04 0.00 0.00 16 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 17 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 18 1 -0.07 0.11 -0.00 -0.05 0.08 -0.00 0.05 -0.08 0.00 19 1 0.15 0.30 -0.00 0.12 0.25 -0.00 -0.12 -0.25 0.00 20 1 0.28 0.01 0.00 0.43 0.02 0.00 -0.42 -0.02 -0.00 21 1 -0.08 0.13 -0.00 0.18 -0.29 0.00 -0.18 0.29 -0.00 22 1 0.22 0.45 0.00 -0.15 -0.29 -0.00 0.15 0.30 0.00 23 1 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 24 1 -0.04 0.10 -0.00 0.01 -0.03 0.00 -0.02 0.05 -0.00 25 1 0.05 0.10 -0.00 0.01 0.03 -0.00 0.02 0.05 -0.00 26 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 27 1 -0.23 0.45 0.00 -0.15 0.29 0.00 -0.15 0.30 0.00 28 1 0.09 0.13 0.00 0.18 0.29 0.00 0.19 0.29 0.00 29 1 -0.29 0.01 -0.00 0.43 -0.02 0.00 0.42 -0.02 0.00 30 1 -0.15 0.30 0.00 0.12 -0.25 -0.00 0.12 -0.25 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 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: 206.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 766.595736 11821.907862 12588.503499 X 1.000000 0.000000 0.000000 Y -0.000000 1.000000 -0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11299 0.00733 0.00688 Rotational constants (GHZ): 2.35423 0.15266 0.14336 1 imaginary frequencies ignored. Zero-point vibrational energy 652941.3 (Joules/Mol) 156.05671 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.78 76.18 78.75 81.67 228.12 (Kelvin) 245.71 267.79 362.91 463.11 538.60 594.33 595.22 653.33 663.66 719.38 760.45 870.50 912.33 912.61 1005.06 1008.01 1012.69 1087.92 1108.29 1209.77 1220.59 1221.00 1232.57 1286.15 1292.27 1325.74 1334.64 1384.39 1384.59 1421.96 1424.04 1450.43 1458.01 1459.63 1461.06 1508.81 1523.94 1545.99 1603.56 1606.84 1716.49 1716.63 1751.31 1751.35 1783.77 1818.04 1881.01 1921.83 1933.40 1972.98 1976.61 1984.60 1991.82 2002.82 2153.57 2155.36 2223.06 2225.01 2340.67 2346.85 2365.52 2387.79 2406.54 2462.64 4529.63 4545.80 4547.06 4568.55 4569.62 4570.03 4580.17 4580.85 4594.48 4594.75 4608.36 4608.80 4619.47 4619.92 Zero-point correction= 0.248692 (Hartree/Particle) Thermal correction to Energy= 0.261492 Thermal correction to Enthalpy= 0.262436 Thermal correction to Gibbs Free Energy= 0.207443 Sum of electronic and zero-point Energies= -617.862322 Sum of electronic and thermal Energies= -617.849523 Sum of electronic and thermal Enthalpies= -617.848579 Sum of electronic and thermal Free Energies= -617.903572 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.089 50.729 115.743 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.874 Rotational 0.889 2.981 33.100 Vibrational 162.311 44.768 40.769 Vibration 1 0.594 1.982 5.468 Vibration 2 0.596 1.976 4.704 Vibration 3 0.596 1.976 4.639 Vibration 4 0.596 1.975 4.567 Vibration 5 0.621 1.893 2.567 Vibration 6 0.626 1.878 2.427 Vibration 7 0.632 1.859 2.266 Vibration 8 0.664 1.759 1.715 Vibration 9 0.707 1.632 1.301 Vibration 10 0.745 1.525 1.062 Vibration 11 0.777 1.442 0.916 Vibration 12 0.777 1.440 0.914 Vibration 13 0.813 1.352 0.784 Vibration 14 0.819 1.336 0.762 Vibration 15 0.855 1.250 0.658 Vibration 16 0.883 1.187 0.590 Vibration 17 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.382872D-95 -95.416947 -219.705639 Total V=0 0.940640D+19 18.973423 43.687922 Vib (Bot) 0.860979-110 -110.065007 -253.434045 Vib (Bot) 1 0.575033D+01 0.759692 1.749256 Vib (Bot) 2 0.390306D+01 0.591405 1.361760 Vib (Bot) 3 0.377523D+01 0.576943 1.328460 Vib (Bot) 4 0.363921D+01 0.561007 1.291767 Vib (Bot) 5 0.127567D+01 0.105739 0.243472 Vib (Bot) 6 0.117978D+01 0.071800 0.165325 Vib (Bot) 7 0.107683D+01 0.032146 0.074020 Vib (Bot) 8 0.772956D+00 -0.111845 -0.257534 Vib (Bot) 9 0.583363D+00 -0.234061 -0.538945 Vib (Bot) 10 0.484888D+00 -0.314359 -0.723838 Vib (Bot) 11 0.427311D+00 -0.369256 -0.850243 Vib (Bot) 12 0.426468D+00 -0.370113 -0.852217 Vib (Bot) 13 0.376395D+00 -0.424356 -0.977115 Vib (Bot) 14 0.368352D+00 -0.433737 -0.998716 Vib (Bot) 15 0.328712D+00 -0.483184 -1.112573 Vib (Bot) 16 0.303000D+00 -0.518557 -1.194021 Vib (Bot) 17 0.245520D+00 -0.609914 -1.404378 Vib (V=0) 0.211525D+05 4.325363 9.959516 Vib (V=0) 1 0.627202D+01 0.797408 1.836099 Vib (V=0) 2 0.443495D+01 0.646889 1.489517 Vib (V=0) 3 0.430819D+01 0.634295 1.460519 Vib (V=0) 4 0.417340D+01 0.620490 1.428730 Vib (V=0) 5 0.187016D+01 0.271879 0.626024 Vib (V=0) 6 0.178136D+01 0.250751 0.577375 Vib (V=0) 7 0.168725D+01 0.227179 0.523099 Vib (V=0) 8 0.142058D+01 0.152464 0.351062 Vib (V=0) 9 0.126832D+01 0.103228 0.237692 Vib (V=0) 10 0.119650D+01 0.077914 0.179403 Vib (V=0) 11 0.115772D+01 0.063603 0.146452 Vib (V=0) 12 0.115717D+01 0.063398 0.145979 Vib (V=0) 13 0.112584D+01 0.051476 0.118528 Vib (V=0) 14 0.112103D+01 0.049619 0.114252 Vib (V=0) 15 0.109837D+01 0.040750 0.093831 Vib (V=0) 16 0.108464D+01 0.035287 0.081252 Vib (V=0) 17 0.105703D+01 0.024086 0.055461 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.116306D+09 8.065601 18.571733 Rotational 0.382349D+07 6.582460 15.156673 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001606 0.000000756 0.000000567 2 6 0.000002780 -0.000000043 0.000002047 3 6 -0.000001846 0.000000415 0.000001635 4 6 -0.000002381 0.000003855 0.000007877 5 6 -0.000005451 0.000000871 -0.000000997 6 6 0.000002646 -0.000003320 0.000000240 7 1 0.000001287 -0.000000195 -0.000000382 8 6 0.000001868 -0.000003508 -0.000008512 9 6 0.000006803 -0.000000393 -0.000000750 10 6 -0.000000360 0.000005266 0.000008770 11 6 -0.000010784 0.000007368 -0.000002446 12 6 0.000002900 -0.000002809 -0.000007659 13 6 0.000006705 -0.000010889 0.000003001 14 6 0.000003871 -0.000000981 -0.000004523 15 6 0.000001753 0.000000451 0.000005602 16 6 -0.000001055 -0.000001971 0.000002614 17 6 0.000000062 0.000008112 0.000001311 18 1 -0.000000863 0.000000626 0.000001300 19 1 0.000000291 0.000001300 0.000000470 20 1 0.000000383 -0.000000492 0.000000326 21 1 0.000000933 -0.000000570 -0.000001200 22 1 -0.000001048 0.000010814 -0.000005229 23 1 -0.000005438 -0.000010455 0.000004036 24 1 -0.000005671 -0.000007993 0.000000440 25 1 0.000003876 0.000003320 -0.000006104 26 1 0.000003946 0.000004217 -0.000003587 27 1 -0.000006111 -0.000003567 -0.000000484 28 1 -0.000001362 0.000000102 0.000000692 29 1 0.000000276 0.000000024 0.000000424 30 1 0.000000382 -0.000000310 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010889 RMS 0.000004134 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013798 RMS 0.000003673 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00175 0.00109 0.00148 0.01593 0.01597 Eigenvalues --- 0.01699 0.01702 0.01779 0.01779 0.02057 Eigenvalues --- 0.02183 0.02196 0.02230 0.02305 0.02310 Eigenvalues --- 0.02357 0.02425 0.02509 0.02527 0.02613 Eigenvalues --- 0.02656 0.02673 0.02686 0.02776 0.02795 Eigenvalues --- 0.02819 0.02869 0.11064 0.11069 0.11270 Eigenvalues --- 0.11508 0.11927 0.12032 0.12133 0.12278 Eigenvalues --- 0.12508 0.12516 0.13101 0.13117 0.14065 Eigenvalues --- 0.14138 0.16134 0.17557 0.18007 0.19362 Eigenvalues --- 0.19371 0.19435 0.19468 0.20055 0.20074 Eigenvalues --- 0.21382 0.23674 0.23979 0.29943 0.29954 Eigenvalues --- 0.32681 0.33895 0.35008 0.35265 0.35671 Eigenvalues --- 0.35695 0.35755 0.35772 0.35966 0.35971 Eigenvalues --- 0.36042 0.36042 0.36221 0.36224 0.36720 Eigenvalues --- 0.37151 0.38554 0.41916 0.41930 0.42977 Eigenvalues --- 0.43125 0.46466 0.46478 0.47040 0.47065 Eigenvalues --- 0.51264 0.51294 0.57020 0.58251 Eigenvectors required to have negative eigenvalues: D33 D34 D35 D36 D25 1 0.49084 0.44577 0.44575 0.40068 0.14671 D41 D27 D42 D32 D40 1 0.14658 0.14418 0.14405 0.13062 0.13059 Angle between quadratic step and forces= 67.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031119 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R2 2.63251 0.00000 0.00000 0.00000 0.00000 2.63251 R3 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R4 2.64328 -0.00001 0.00000 -0.00001 -0.00001 2.64327 R5 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R6 2.62801 0.00000 0.00000 0.00000 0.00000 2.62801 R7 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R8 2.66497 0.00001 0.00000 0.00002 0.00002 2.66499 R9 2.05217 -0.00001 0.00000 -0.00001 -0.00001 2.05216 R10 2.66200 -0.00000 0.00000 -0.00001 -0.00001 2.66199 R11 2.76415 0.00001 0.00000 0.00003 0.00003 2.76418 R12 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R13 2.55774 0.00000 0.00000 0.00000 0.00000 2.55774 R14 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R15 2.74975 -0.00001 0.00000 -0.00002 -0.00002 2.74973 R16 2.05699 -0.00001 0.00000 -0.00001 -0.00001 2.05697 R17 2.55773 0.00000 0.00000 0.00001 0.00001 2.55774 R18 2.05699 -0.00000 0.00000 -0.00001 -0.00001 2.05697 R19 2.76415 0.00001 0.00000 0.00003 0.00003 2.76418 R20 2.05901 0.00000 0.00000 0.00001 0.00001 2.05901 R21 2.66497 0.00001 0.00000 0.00002 0.00002 2.66499 R22 2.66200 -0.00000 0.00000 -0.00001 -0.00001 2.66199 R23 2.62800 0.00000 0.00000 0.00001 0.00001 2.62801 R24 2.05217 -0.00001 0.00000 -0.00001 -0.00001 2.05216 R25 2.64328 -0.00001 0.00000 -0.00001 -0.00001 2.64327 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63251 0.00000 0.00000 -0.00000 -0.00000 2.63251 R30 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R31 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09596 0.00000 0.00000 0.00001 0.00001 2.09597 A2 2.09747 -0.00000 0.00000 -0.00001 -0.00001 2.09747 A3 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A4 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A5 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A6 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A7 2.10360 -0.00000 0.00000 -0.00001 -0.00001 2.10359 A8 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A9 2.08613 0.00000 0.00000 0.00001 0.00001 2.08614 A10 2.11131 0.00000 0.00000 0.00001 0.00001 2.11132 A11 2.07883 -0.00000 0.00000 -0.00002 -0.00002 2.07882 A12 2.09304 0.00000 0.00000 0.00000 0.00000 2.09305 A13 2.05311 -0.00000 0.00000 -0.00001 -0.00001 2.05310 A14 2.15894 0.00001 0.00000 0.00004 0.00004 2.15897 A15 2.07113 -0.00001 0.00000 -0.00002 -0.00002 2.07111 A16 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A17 2.08830 0.00000 0.00000 0.00001 0.00001 2.08831 A18 2.07582 -0.00000 0.00000 -0.00001 -0.00001 2.07582 A19 2.22156 0.00001 0.00000 0.00002 0.00002 2.22158 A20 1.99439 0.00000 0.00000 0.00002 0.00002 1.99441 A21 2.06724 -0.00001 0.00000 -0.00004 -0.00004 2.06720 A22 2.22084 -0.00001 0.00000 -0.00002 -0.00002 2.22082 A23 2.06616 0.00001 0.00000 0.00004 0.00004 2.06621 A24 1.99618 -0.00000 0.00000 -0.00002 -0.00002 1.99616 A25 2.22084 -0.00001 0.00000 -0.00002 -0.00002 2.22082 A26 1.99617 -0.00000 0.00000 -0.00001 -0.00001 1.99616 A27 2.06618 0.00001 0.00000 0.00003 0.00003 2.06621 A28 2.22159 -0.00000 0.00000 -0.00001 -0.00001 2.22158 A29 2.06723 -0.00001 0.00000 -0.00003 -0.00003 2.06720 A30 1.99436 0.00001 0.00000 0.00004 0.00004 1.99441 A31 2.15896 0.00000 0.00000 0.00001 0.00001 2.15897 A32 2.07112 -0.00000 0.00000 -0.00001 -0.00001 2.07111 A33 2.05310 -0.00000 0.00000 -0.00000 -0.00000 2.05310 A34 2.11131 0.00000 0.00000 0.00001 0.00001 2.11132 A35 2.09306 -0.00000 0.00000 -0.00001 -0.00001 2.09305 A36 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A37 2.10360 -0.00000 0.00000 -0.00001 -0.00001 2.10359 A38 2.08612 0.00000 0.00000 0.00001 0.00001 2.08614 A39 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A40 2.08333 0.00000 0.00000 0.00000 0.00000 2.08334 A41 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A42 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A43 2.09596 0.00000 0.00000 0.00001 0.00001 2.09597 A44 2.09747 -0.00000 0.00000 -0.00001 -0.00001 2.09747 A45 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A46 2.11906 -0.00000 0.00000 -0.00001 -0.00001 2.11906 A47 2.07582 -0.00000 0.00000 -0.00001 -0.00001 2.07582 A48 2.08830 0.00000 0.00000 0.00001 0.00001 2.08831 D1 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D4 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D11 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14159 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D15 3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00000 D17 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D19 -3.14153 -0.00000 0.00000 -0.00006 -0.00006 -3.14159 D20 0.00006 -0.00000 0.00000 -0.00006 -0.00006 0.00000 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 D22 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D23 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D25 -0.00031 -0.00000 0.00000 0.00031 0.00031 0.00000 D26 3.14126 0.00000 0.00000 0.00034 0.00034 -3.14159 D27 3.14129 0.00000 0.00000 0.00031 0.00031 -3.14159 D28 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D29 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D30 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D31 0.00004 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 D32 -3.14154 -0.00000 0.00000 -0.00005 -0.00005 3.14159 D33 -0.00011 -0.00000 0.00000 0.00011 0.00011 -0.00000 D34 3.14140 0.00000 0.00000 0.00020 0.00020 3.14159 D35 3.14147 -0.00000 0.00000 0.00012 0.00012 3.14159 D36 -0.00021 0.00000 0.00000 0.00021 0.00021 -0.00000 D37 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D38 0.00017 -0.00000 0.00000 -0.00017 -0.00017 -0.00000 D39 0.00011 -0.00000 0.00000 -0.00011 -0.00011 -0.00000 D40 -3.14133 -0.00001 0.00000 -0.00026 -0.00026 3.14159 D41 -0.00014 -0.00000 0.00000 0.00014 0.00014 -0.00000 D42 3.14144 0.00000 0.00000 0.00016 0.00016 3.14159 D43 3.14131 0.00000 0.00000 0.00028 0.00028 3.14159 D44 -0.00030 0.00000 0.00000 0.00030 0.00030 -0.00000 D45 -3.14148 -0.00000 0.00000 -0.00011 -0.00011 3.14159 D46 0.00030 -0.00001 0.00000 -0.00030 -0.00030 -0.00000 D47 0.00013 -0.00000 0.00000 -0.00013 -0.00013 -0.00000 D48 -3.14128 -0.00001 0.00000 -0.00031 -0.00031 3.14159 D49 3.14150 0.00000 0.00000 0.00010 0.00010 -3.14159 D50 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D51 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D52 3.14152 0.00000 0.00000 0.00008 0.00008 3.14159 D53 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D54 3.14157 -0.00000 0.00000 0.00003 0.00003 -3.14159 D55 3.14136 0.00000 0.00000 0.00023 0.00023 -3.14159 D56 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D57 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D58 3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14159 D59 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D60 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D61 0.00007 -0.00000 0.00000 -0.00007 -0.00007 -0.00000 D62 -3.14150 -0.00000 0.00000 -0.00009 -0.00009 3.14159 D63 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D64 0.00005 -0.00000 0.00000 -0.00005 -0.00005 0.00000 D65 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D66 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D67 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14159 D68 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-9.668761D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R7 R(3,28) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4102 -DE/DX = 0.0 ! ! R9 R(4,27) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4087 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4627 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3535 -DE/DX = 0.0 ! ! R14 R(8,26) 1.0896 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4551 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0885 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3535 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0885 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4627 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0896 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4102 -DE/DX = 0.0 ! ! R22 R(12,17) 1.4087 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3907 -DE/DX = 0.0 ! ! R24 R(13,22) 1.086 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3988 -DE/DX = 0.0 ! ! R26 R(14,21) 1.087 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3954 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0865 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3931 -DE/DX = 0.0 ! ! R30 R(16,19) 1.0869 -DE/DX = 0.0 ! ! R31 R(17,18) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0895 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.1763 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.7342 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3665 -DE/DX = 0.0 ! ! A5 A(1,2,29) 120.3713 -DE/DX = 0.0 ! ! A6 A(3,2,29) 120.2622 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5271 -DE/DX = 0.0 ! ! A8 A(2,3,28) 119.9466 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.5263 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9692 -DE/DX = 0.0 ! ! A11 A(3,4,27) 119.1083 -DE/DX = 0.0 ! ! A12 A(5,4,27) 119.9225 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.6347 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.6981 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.6672 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.413 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.651 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.936 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.2859 -DE/DX = 0.0 ! ! A20 A(5,8,26) 114.2702 -DE/DX = 0.0 ! ! A21 A(9,8,26) 118.4439 -DE/DX = 0.0 ! ! A22 A(8,9,10) 127.2447 -DE/DX = 0.0 ! ! A23 A(8,9,25) 118.3825 -DE/DX = 0.0 ! ! A24 A(10,9,25) 114.3727 -DE/DX = 0.0 ! ! A25 A(9,10,11) 127.2446 -DE/DX = 0.0 ! ! A26 A(9,10,24) 114.3722 -DE/DX = 0.0 ! ! A27 A(11,10,24) 118.3832 -DE/DX = 0.0 ! ! A28 A(10,11,12) 127.2877 -DE/DX = 0.0 ! ! A29 A(10,11,23) 118.4436 -DE/DX = 0.0 ! ! A30 A(12,11,23) 114.2687 -DE/DX = 0.0 ! ! A31 A(11,12,13) 123.6996 -DE/DX = 0.0 ! ! A32 A(11,12,17) 118.6662 -DE/DX = 0.0 ! ! A33 A(13,12,17) 117.6342 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.9693 -DE/DX = 0.0 ! ! A35 A(12,13,22) 119.9233 -DE/DX = 0.0 ! ! A36 A(14,13,22) 119.1074 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.5274 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.5262 -DE/DX = 0.0 ! ! A39 A(15,14,21) 119.9465 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.3663 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.2622 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.3715 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0894 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1764 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.7342 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.4134 -DE/DX = 0.0 ! ! A47 A(12,17,18) 118.9359 -DE/DX = 0.0 ! ! A48 A(16,17,18) 119.6507 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0008 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 180.0006 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 180.0012 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -180.0002 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -180.0002 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.0006 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0007 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) 179.9994 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -180.0004 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) -0.0003 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0005 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) 179.9972 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) -180.0005 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) -0.0028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0013 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) -179.9963 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) 0.0037 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.9991 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.9988 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -0.0008 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -0.0175 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) -180.0192 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -180.0176 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) -0.0192 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -179.9993 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) 0.0013 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) 0.0024 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) 180.003 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) -0.0063 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) 179.9887 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) 179.9931 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) -0.0119 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 180.0011 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) 0.0098 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) 0.0062 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) 180.0149 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) -0.008 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) 179.9911 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) 179.9837 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) -0.0173 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) 180.0064 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) 0.017 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) 0.0073 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) 180.0179 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) -180.0055 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) -0.0034 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) -0.0064 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) 179.9957 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -0.0028 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) -180.0015 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) -180.0133 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) -0.012 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) -0.0029 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) -180.0008 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) 179.9958 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) -0.0022 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.0038 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) 180.0052 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) 180.0018 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) 0.0031 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) 0.0009 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) -180.0012 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) 179.9996 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) -0.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.456604D-02 0.116057D-01 0.387125D-01 x 0.273462D-02 0.695071D-02 0.231851D-01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.365658D-02 0.929409D-02 0.310018D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.215264D+03 0.318988D+02 0.354922D+02 aniso 0.329611D+03 0.488433D+02 0.543455D+02 xx 0.333463D+03 0.494141D+02 0.549806D+02 yx 0.410993D-01 0.609029D-02 0.677636D-02 yy 0.527352D+02 0.781455D+01 0.869486D+01 zx -0.122632D+03 -0.181722D+02 -0.202193D+02 zy 0.749697D-01 0.111094D-01 0.123608D-01 zz 0.259593D+03 0.384678D+02 0.428012D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.31779726 -0.00116958 0.16550677 6 -1.75587788 -0.00300755 2.37577522 6 -0.53190953 -0.00401185 4.71860098 6 2.09263229 -0.00321932 4.85353396 6 3.57947821 -0.00140951 2.64189970 6 2.31119952 -0.00038287 0.30144555 1 3.41899568 0.00104379 -1.43003534 6 6.34361328 -0.00055032 2.65223556 6 7.88545227 -0.00068515 4.69300777 6 10.63519186 0.00019647 4.70131270 6 12.18932279 0.00109909 2.66988906 6 14.95346457 0.00194397 2.67615525 6 16.42706078 0.00223736 4.89664353 6 19.05235794 0.00329958 4.77741251 6 20.29033082 0.00399111 2.44195170 6 18.86550042 0.00348975 0.22312146 6 16.23573525 0.00246304 0.34333492 1 15.13832451 0.00211457 -1.39474727 1 19.80168423 0.00385588 -1.60501247 1 22.34186358 0.00484667 2.35829123 1 20.14471797 0.00355022 6.51699420 1 15.51116094 0.00129901 6.73309066 1 11.34729642 0.00151001 0.79092831 1 11.47837134 0.00025658 6.57754480 1 7.03093844 -0.00155739 6.56410350 1 7.19696038 0.00022675 0.77838971 1 2.99755985 -0.00394171 6.69541149 1 -1.63466007 -0.00542547 6.45161352 1 -3.80687362 -0.00364489 2.27983614 1 -1.24303123 -0.00033521 -1.66819340 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.456604D-02 0.116057D-01 0.387125D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.456604D-02 0.116057D-01 0.387125D-01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.215264D+03 0.318988D+02 0.354922D+02 aniso 0.329611D+03 0.488433D+02 0.543455D+02 xx 0.424599D+03 0.629191D+02 0.700069D+02 yx 0.117563D+00 0.174211D-01 0.193836D-01 yy 0.527352D+02 0.781455D+01 0.869486D+01 zx 0.769654D+00 0.114051D+00 0.126899D+00 zy -0.370592D-01 -0.549160D-02 -0.611023D-02 zz 0.168457D+03 0.249627D+02 0.277748D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C16H14\BESSELMAN\22-Apr-202 4\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2v TS\\0,1\C,-0.082221 2092,-0.0004676407,0.1708567347\C,0.0088472477,0.000059407,1.563281604 9\C,1.2700391654,0.0006077229,2.1682071326\C,2.4250209146,0.0006155042 ,1.3936015728\C,2.3541851746,0.0000637422,-0.014857086\C,1.0749672146, 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DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 27 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 27 minutes 12.0 seconds. File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 10:37:45 2024.