Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409572/Gau-82633.inp" -scrdir="/scratch/webmo-1704971/409572/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 82635. 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 24-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C20H19P triethylphosphonium ylide --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 1 A16 2 D15 0 H 18 B18 13 A17 1 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 1 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 24 B28 1 A27 2 D26 0 H 29 B29 24 A28 1 D27 0 H 28 B30 27 A29 26 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 24 A32 1 D31 0 C 1 B34 2 A33 3 D32 0 C 35 B35 1 A34 2 D33 0 H 36 B36 35 A35 1 D34 0 H 36 B37 35 A36 1 D35 0 H 36 B38 35 A37 1 D36 0 H 35 B39 1 A38 2 D37 0 Variables: B1 1.81003 B2 1.40159 B3 1.38758 B4 1.39306 B5 1.39007 B6 1.39722 B7 1.08196 B8 1.08269 B9 1.08296 B10 1.0827 B11 1.08339 B12 1.8083 B13 1.39114 B14 1.37317 B15 1.38005 B16 1.37856 B17 1.38961 B18 1.08119 B19 1.08175 B20 1.08209 B21 1.08177 B22 1.07984 B23 1.80626 B24 1.39667 B25 1.39 B26 1.38952 B27 1.3926 B28 1.40151 B29 1.0836 B30 1.08266 B31 1.08293 B32 1.0826 B33 1.08205 B34 1.84057 B35 1.53215 B36 1.09101 B37 1.0898 B38 1.0886 B39 1.09327 A1 119.1845 A2 119.92064 A3 120.08765 A4 120.14054 A5 120.98488 A6 120.54754 A7 120.21937 A8 119.87941 A9 119.70875 A10 120.93151 A11 108.76606 A12 121.12077 A13 119.97215 A14 120.17306 A15 120.153 A16 119.29228 A17 120.54867 A18 120.25746 A19 119.891 A20 119.59995 A21 121.0467 A22 109.9926 A23 120.71303 A24 119.83062 A25 120.16363 A26 120.18451 A27 119.43044 A28 120.8918 A29 120.20193 A30 119.96498 A31 119.62133 A32 120.49948 A33 106.41587 A34 118.10732 A35 108.62653 A36 112.00983 A37 112.61464 A38 104.13051 D1 -179.99465 D2 -0.23744 D3 -0.09094 D4 179.56989 D5 0.17574 D6 -179.80019 D7 -179.99798 D8 179.87439 D9 0.55639 D10 -69.09708 D11 160.29156 D12 178.67791 D13 -0.42924 D14 -0.01502 D15 -21.60654 D16 2.09772 D17 -179.95923 D18 179.99336 D19 179.69158 D20 -0.68883 D21 170.05367 D22 110.57965 D23 -179.48088 D24 -0.10122 D25 0.0926 D26 -68.94258 D27 -0.0327 D28 -179.99922 D29 -179.85966 D30 -179.99365 D31 0.67974 D32 51.81635 D33 165.26063 D34 -172.40457 D35 -53.45295 D36 69.10352 D37 42.6349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.81 estimate D2E/DX2 ! ! R2 R(1,13) 1.8083 estimate D2E/DX2 ! ! R3 R(1,24) 1.8063 estimate D2E/DX2 ! ! R4 R(1,35) 1.8406 estimate D2E/DX2 ! ! R5 R(2,3) 1.4016 estimate D2E/DX2 ! ! R6 R(2,7) 1.3972 estimate D2E/DX2 ! ! R7 R(3,4) 1.3876 estimate D2E/DX2 ! ! R8 R(3,12) 1.0834 estimate D2E/DX2 ! ! R9 R(4,5) 1.3931 estimate D2E/DX2 ! ! R10 R(4,11) 1.0827 estimate D2E/DX2 ! ! R11 R(5,6) 1.3901 estimate D2E/DX2 ! ! R12 R(5,10) 1.083 estimate D2E/DX2 ! ! R13 R(6,7) 1.391 estimate D2E/DX2 ! ! R14 R(6,9) 1.0827 estimate D2E/DX2 ! ! R15 R(7,8) 1.082 estimate D2E/DX2 ! ! R16 R(13,14) 1.3911 estimate D2E/DX2 ! ! R17 R(13,18) 1.3896 estimate D2E/DX2 ! ! R18 R(14,15) 1.3732 estimate D2E/DX2 ! ! R19 R(14,23) 1.0798 estimate D2E/DX2 ! ! R20 R(15,16) 1.3801 estimate D2E/DX2 ! ! R21 R(15,22) 1.0818 estimate D2E/DX2 ! ! R22 R(16,17) 1.3786 estimate D2E/DX2 ! ! R23 R(16,21) 1.0821 estimate D2E/DX2 ! ! R24 R(17,18) 1.3748 estimate D2E/DX2 ! ! R25 R(17,20) 1.0817 estimate D2E/DX2 ! ! R26 R(18,19) 1.0812 estimate D2E/DX2 ! ! R27 R(24,25) 1.3967 estimate D2E/DX2 ! ! R28 R(24,29) 1.4015 estimate D2E/DX2 ! ! R29 R(25,26) 1.39 estimate D2E/DX2 ! ! R30 R(25,34) 1.0821 estimate D2E/DX2 ! ! R31 R(26,27) 1.3895 estimate D2E/DX2 ! ! R32 R(26,33) 1.0826 estimate D2E/DX2 ! ! R33 R(27,28) 1.3926 estimate D2E/DX2 ! ! R34 R(27,32) 1.0829 estimate D2E/DX2 ! ! R35 R(28,29) 1.3866 estimate D2E/DX2 ! ! R36 R(28,31) 1.0827 estimate D2E/DX2 ! ! R37 R(29,30) 1.0836 estimate D2E/DX2 ! ! R38 R(35,36) 1.5322 estimate D2E/DX2 ! ! R39 R(35,40) 1.0933 estimate D2E/DX2 ! ! R40 R(36,37) 1.091 estimate D2E/DX2 ! ! R41 R(36,38) 1.0898 estimate D2E/DX2 ! ! R42 R(36,39) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,13) 108.7661 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.9926 estimate D2E/DX2 ! ! A3 A(2,1,35) 106.4159 estimate D2E/DX2 ! ! A4 A(13,1,24) 110.2595 estimate D2E/DX2 ! ! A5 A(13,1,35) 112.0668 estimate D2E/DX2 ! ! A6 A(24,1,35) 109.2606 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.1845 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.9849 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.8292 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9206 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.9315 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.1456 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0877 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.7087 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.2035 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1405 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.8794 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.98 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.175 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.2194 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.6056 estimate D2E/DX2 ! ! A22 A(2,7,6) 119.8456 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.5475 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.6069 estimate D2E/DX2 ! ! A25 A(1,13,14) 121.1208 estimate D2E/DX2 ! ! A26 A(1,13,18) 119.2923 estimate D2E/DX2 ! ! A27 A(14,13,18) 119.56 estimate D2E/DX2 ! ! A28 A(13,14,15) 119.9721 estimate D2E/DX2 ! ! A29 A(13,14,23) 121.0467 estimate D2E/DX2 ! ! A30 A(15,14,23) 118.9782 estimate D2E/DX2 ! ! A31 A(14,15,16) 120.1731 estimate D2E/DX2 ! ! A32 A(14,15,22) 119.6 estimate D2E/DX2 ! ! A33 A(16,15,22) 120.2269 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.153 estimate D2E/DX2 ! ! A35 A(15,16,21) 119.891 estimate D2E/DX2 ! ! A36 A(17,16,21) 119.956 estimate D2E/DX2 ! ! A37 A(16,17,18) 120.1729 estimate D2E/DX2 ! ! A38 A(16,17,20) 120.2575 estimate D2E/DX2 ! ! A39 A(18,17,20) 119.5691 estimate D2E/DX2 ! ! A40 A(13,18,17) 119.9664 estimate D2E/DX2 ! ! A41 A(13,18,19) 120.5487 estimate D2E/DX2 ! ! A42 A(17,18,19) 119.483 estimate D2E/DX2 ! ! A43 A(1,24,25) 120.713 estimate D2E/DX2 ! ! A44 A(1,24,29) 119.4304 estimate D2E/DX2 ! ! A45 A(25,24,29) 119.8548 estimate D2E/DX2 ! ! A46 A(24,25,26) 119.8306 estimate D2E/DX2 ! ! A47 A(24,25,34) 120.4995 estimate D2E/DX2 ! ! A48 A(26,25,34) 119.6697 estimate D2E/DX2 ! ! A49 A(25,26,27) 120.1636 estimate D2E/DX2 ! ! A50 A(25,26,33) 119.6213 estimate D2E/DX2 ! ! A51 A(27,26,33) 120.215 estimate D2E/DX2 ! ! A52 A(26,27,28) 120.1845 estimate D2E/DX2 ! ! A53 A(26,27,32) 119.965 estimate D2E/DX2 ! ! A54 A(28,27,32) 119.8505 estimate D2E/DX2 ! ! A55 A(27,28,29) 120.0601 estimate D2E/DX2 ! ! A56 A(27,28,31) 120.2019 estimate D2E/DX2 ! ! A57 A(29,28,31) 119.738 estimate D2E/DX2 ! ! A58 A(24,29,28) 119.9063 estimate D2E/DX2 ! ! A59 A(24,29,30) 120.8918 estimate D2E/DX2 ! ! A60 A(28,29,30) 119.2007 estimate D2E/DX2 ! ! A61 A(1,35,36) 118.1073 estimate D2E/DX2 ! ! A62 A(1,35,40) 104.1305 estimate D2E/DX2 ! ! A63 A(36,35,40) 110.2526 estimate D2E/DX2 ! ! A64 A(35,36,37) 108.6265 estimate D2E/DX2 ! ! A65 A(35,36,38) 112.0098 estimate D2E/DX2 ! ! A66 A(35,36,39) 112.6146 estimate D2E/DX2 ! ! A67 A(37,36,38) 107.7933 estimate D2E/DX2 ! ! A68 A(37,36,39) 107.1259 estimate D2E/DX2 ! ! A69 A(38,36,39) 108.4479 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -69.0971 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 110.4728 estimate D2E/DX2 ! ! D3 D(24,1,2,3) 170.0537 estimate D2E/DX2 ! ! D4 D(24,1,2,7) -10.3764 estimate D2E/DX2 ! ! D5 D(35,1,2,3) 51.8163 estimate D2E/DX2 ! ! D6 D(35,1,2,7) -128.6138 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 160.2916 estimate D2E/DX2 ! ! D8 D(2,1,13,18) -21.6065 estimate D2E/DX2 ! ! D9 D(24,1,13,14) -79.0235 estimate D2E/DX2 ! ! D10 D(24,1,13,18) 99.0784 estimate D2E/DX2 ! ! D11 D(35,1,13,14) 42.9172 estimate D2E/DX2 ! ! D12 D(35,1,13,18) -138.9809 estimate D2E/DX2 ! ! D13 D(2,1,24,25) 110.5796 estimate D2E/DX2 ! ! D14 D(2,1,24,29) -68.9426 estimate D2E/DX2 ! ! D15 D(13,1,24,25) -9.3675 estimate D2E/DX2 ! ! D16 D(13,1,24,29) 171.1103 estimate D2E/DX2 ! ! D17 D(35,1,24,25) -132.9529 estimate D2E/DX2 ! ! D18 D(35,1,24,29) 47.5249 estimate D2E/DX2 ! ! D19 D(2,1,35,36) 165.2606 estimate D2E/DX2 ! ! D20 D(2,1,35,40) 42.6349 estimate D2E/DX2 ! ! D21 D(13,1,35,36) -75.9679 estimate D2E/DX2 ! ! D22 D(13,1,35,40) 161.4064 estimate D2E/DX2 ! ! D23 D(24,1,35,36) 46.5421 estimate D2E/DX2 ! ! D24 D(24,1,35,40) -76.0836 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -179.9947 estimate D2E/DX2 ! ! D26 D(1,2,3,12) 0.5564 estimate D2E/DX2 ! ! D27 D(7,2,3,4) 0.4304 estimate D2E/DX2 ! ! D28 D(7,2,3,12) -179.0186 estimate D2E/DX2 ! ! D29 D(1,2,7,6) -179.8626 estimate D2E/DX2 ! ! D30 D(1,2,7,8) 0.1757 estimate D2E/DX2 ! ! D31 D(3,2,7,6) -0.2954 estimate D2E/DX2 ! ! D32 D(3,2,7,8) 179.7429 estimate D2E/DX2 ! ! D33 D(2,3,4,5) -0.2374 estimate D2E/DX2 ! ! D34 D(2,3,4,11) 179.8744 estimate D2E/DX2 ! ! D35 D(12,3,4,5) 179.2214 estimate D2E/DX2 ! ! D36 D(12,3,4,11) -0.6668 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -0.0909 estimate D2E/DX2 ! ! D38 D(3,4,5,10) -179.998 estimate D2E/DX2 ! ! D39 D(11,4,5,6) 179.7967 estimate D2E/DX2 ! ! D40 D(11,4,5,10) -0.1104 estimate D2E/DX2 ! ! D41 D(4,5,6,7) 0.2267 estimate D2E/DX2 ! ! D42 D(4,5,6,9) -179.8002 estimate D2E/DX2 ! ! D43 D(10,5,6,7) -179.8664 estimate D2E/DX2 ! ! D44 D(10,5,6,9) 0.1068 estimate D2E/DX2 ! ! D45 D(5,6,7,2) -0.0321 estimate D2E/DX2 ! ! D46 D(5,6,7,8) 179.93 estimate D2E/DX2 ! ! D47 D(9,6,7,2) 179.9946 estimate D2E/DX2 ! ! D48 D(9,6,7,8) -0.0433 estimate D2E/DX2 ! ! D49 D(1,13,14,15) 178.6779 estimate D2E/DX2 ! ! D50 D(1,13,14,23) -0.6888 estimate D2E/DX2 ! ! D51 D(18,13,14,15) 0.581 estimate D2E/DX2 ! ! D52 D(18,13,14,23) -178.7857 estimate D2E/DX2 ! ! D53 D(1,13,18,17) -178.4229 estimate D2E/DX2 ! ! D54 D(1,13,18,19) 2.0977 estimate D2E/DX2 ! ! D55 D(14,13,18,17) -0.291 estimate D2E/DX2 ! ! D56 D(14,13,18,19) -179.7703 estimate D2E/DX2 ! ! D57 D(13,14,15,16) -0.4292 estimate D2E/DX2 ! ! D58 D(13,14,15,22) 179.6916 estimate D2E/DX2 ! ! D59 D(23,14,15,16) 178.9506 estimate D2E/DX2 ! ! D60 D(23,14,15,22) -0.9286 estimate D2E/DX2 ! ! D61 D(14,15,16,17) -0.015 estimate D2E/DX2 ! ! D62 D(14,15,16,21) 179.9934 estimate D2E/DX2 ! ! D63 D(22,15,16,17) 179.8634 estimate D2E/DX2 ! ! D64 D(22,15,16,21) -0.1282 estimate D2E/DX2 ! ! D65 D(15,16,17,18) 0.3071 estimate D2E/DX2 ! ! D66 D(15,16,17,20) -179.9592 estimate D2E/DX2 ! ! D67 D(21,16,17,18) -179.7013 estimate D2E/DX2 ! ! D68 D(21,16,17,20) 0.0324 estimate D2E/DX2 ! ! D69 D(16,17,18,13) -0.151 estimate D2E/DX2 ! ! D70 D(16,17,18,19) 179.3339 estimate D2E/DX2 ! ! D71 D(20,17,18,13) -179.8865 estimate D2E/DX2 ! ! D72 D(20,17,18,19) -0.4016 estimate D2E/DX2 ! ! D73 D(1,24,25,26) -179.4809 estimate D2E/DX2 ! ! D74 D(1,24,25,34) 0.6797 estimate D2E/DX2 ! ! D75 D(29,24,25,26) 0.0393 estimate D2E/DX2 ! ! D76 D(29,24,25,34) -179.8 estimate D2E/DX2 ! ! D77 D(1,24,29,28) 179.5578 estimate D2E/DX2 ! ! D78 D(1,24,29,30) -0.0327 estimate D2E/DX2 ! ! D79 D(25,24,29,28) 0.0314 estimate D2E/DX2 ! ! D80 D(25,24,29,30) -179.5591 estimate D2E/DX2 ! ! D81 D(24,25,26,27) -0.1012 estimate D2E/DX2 ! ! D82 D(24,25,26,33) -179.9937 estimate D2E/DX2 ! ! D83 D(34,25,26,27) 179.7395 estimate D2E/DX2 ! ! D84 D(34,25,26,33) -0.1529 estimate D2E/DX2 ! ! D85 D(25,26,27,28) 0.0926 estimate D2E/DX2 ! ! D86 D(25,26,27,32) -179.8597 estimate D2E/DX2 ! ! D87 D(33,26,27,28) 179.9844 estimate D2E/DX2 ! ! D88 D(33,26,27,32) 0.0321 estimate D2E/DX2 ! ! D89 D(26,27,28,29) -0.0214 estimate D2E/DX2 ! ! D90 D(26,27,28,31) -179.9992 estimate D2E/DX2 ! ! D91 D(32,27,28,29) 179.9309 estimate D2E/DX2 ! ! D92 D(32,27,28,31) -0.0469 estimate D2E/DX2 ! ! D93 D(27,28,29,24) -0.0404 estimate D2E/DX2 ! ! D94 D(27,28,29,30) 179.557 estimate D2E/DX2 ! ! D95 D(31,28,29,24) 179.9376 estimate D2E/DX2 ! ! D96 D(31,28,29,30) -0.465 estimate D2E/DX2 ! ! D97 D(1,35,36,37) -172.4046 estimate D2E/DX2 ! ! D98 D(1,35,36,38) -53.4529 estimate D2E/DX2 ! ! D99 D(1,35,36,39) 69.1035 estimate D2E/DX2 ! ! D100 D(40,35,36,37) -52.9269 estimate D2E/DX2 ! ! D101 D(40,35,36,38) 66.0247 estimate D2E/DX2 ! ! D102 D(40,35,36,39) -171.4189 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= 223 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.810028 3 6 0 1.223667 0.000000 2.493478 4 6 0 1.241494 -0.000112 3.880943 5 6 0 0.045219 0.004770 4.594746 6 6 0 -1.170126 0.011678 3.920071 7 6 0 -1.197803 0.008992 2.529331 8 1 0 -2.148936 0.013274 2.013604 9 1 0 -2.100618 0.018741 4.473561 10 1 0 0.063068 0.004700 5.677559 11 1 0 2.188697 -0.002174 4.405395 12 1 0 2.162988 0.009024 1.953720 13 6 0 0.610879 1.599488 -0.581740 14 6 0 1.100273 1.755224 -1.874608 15 6 0 1.533108 2.986817 -2.300562 16 6 0 1.475882 4.073740 -1.452114 17 6 0 0.983520 3.928336 -0.172714 18 6 0 0.552989 2.698722 0.266412 19 1 0 0.178968 2.595102 1.275544 20 1 0 0.937284 4.779312 0.493532 21 1 0 1.818292 5.042148 -1.792483 22 1 0 1.917196 3.100027 -3.305497 23 1 0 1.137833 0.921663 -2.560045 24 6 0 -1.671901 -0.293187 -0.617560 25 6 0 -2.384200 0.723199 -1.258093 26 6 0 -3.673795 0.480631 -1.716589 27 6 0 -4.253615 -0.769852 -1.540870 28 6 0 -3.546705 -1.786012 -0.902888 29 6 0 -2.260267 -1.552878 -0.440858 30 1 0 -1.725624 -2.351310 0.059994 31 1 0 -3.998201 -2.760449 -0.765836 32 1 0 -5.257670 -0.955983 -1.901366 33 1 0 -4.222800 1.270866 -2.212707 34 1 0 -1.938867 1.698667 -1.402933 35 6 0 1.091427 -1.387771 -0.520157 36 6 0 1.020858 -1.854253 -1.977861 37 1 0 1.621149 -2.759115 -2.083620 38 1 0 0.001813 -2.093288 -2.281313 39 1 0 1.423722 -1.119285 -2.672543 40 1 0 0.821513 -2.206188 0.152586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.810028 0.000000 3 C 2.777552 1.401594 0.000000 4 C 4.074681 2.414539 1.387580 0.000000 5 C 4.594971 2.785090 2.409168 1.393059 0.000000 6 C 4.091001 2.412803 2.786674 2.411967 1.390071 7 C 2.798630 1.397215 2.421753 2.788748 2.410615 8 H 2.944945 2.158598 3.406597 3.870678 3.387725 9 H 4.942236 3.392249 3.869361 3.394299 2.149301 10 H 5.677912 3.868049 3.389010 2.148614 1.082960 11 H 4.919136 3.395045 2.141661 1.082703 2.151836 12 H 2.914724 2.167774 1.083394 2.136217 3.385260 13 C 1.808302 2.941443 3.520062 4.782461 5.446017 14 C 2.793845 4.227050 4.709163 6.018930 6.784525 15 C 4.069900 5.307396 5.656823 6.871520 7.658440 16 C 4.569707 5.423574 5.676853 6.715110 7.427505 17 C 4.053266 4.508924 4.753743 5.650787 6.245275 18 C 2.767648 3.157792 3.562686 4.563177 5.123445 19 H 2.897170 2.655608 3.051116 3.827819 4.212459 20 H 4.895294 5.045145 5.188798 5.866004 6.357043 21 H 5.651764 6.458136 6.644268 7.612151 8.325602 22 H 4.920582 6.281274 6.612054 7.855722 8.689002 23 H 2.949230 4.608868 5.137599 6.507437 7.295583 24 C 1.806264 2.962160 4.260144 5.367522 5.495945 25 C 2.791097 3.952314 5.254903 6.330760 6.377613 26 C 4.083436 5.115153 6.476171 7.464820 7.341012 27 C 4.589139 5.469409 6.846113 7.757885 7.531653 28 C 4.072366 4.809248 6.122221 7.000095 6.806820 29 C 2.777515 3.547777 4.812437 5.775065 5.753159 30 H 2.917197 3.401332 4.488744 5.378808 5.408417 31 H 4.918556 5.499160 6.746192 7.527710 7.261647 32 H 5.672054 6.506262 7.888998 8.751453 8.440566 33 H 4.933884 5.969048 7.309397 8.282902 8.133905 34 H 2.934774 4.119198 5.298029 6.396866 6.540492 35 C 1.840567 2.923506 3.320451 4.617120 5.403329 36 C 2.896953 4.339182 4.844817 6.149154 6.899783 37 H 3.818679 5.039973 5.359154 6.582723 7.397512 38 H 3.096166 4.595751 5.354756 6.625073 7.189153 39 H 3.228354 4.834586 5.289668 6.650859 7.481795 40 H 2.359117 2.879108 3.241723 4.352447 5.022326 6 7 8 9 10 6 C 0.000000 7 C 1.391019 0.000000 8 H 2.143056 1.081963 0.000000 9 H 1.082689 2.143642 2.460437 0.000000 10 H 2.146993 3.391336 4.279907 2.476156 0.000000 11 H 3.393733 3.871450 4.953378 4.289907 2.477246 12 H 3.869909 3.409728 4.312341 4.952578 4.275121 13 C 5.095039 3.934433 4.107123 5.950381 6.482459 14 C 6.463202 5.265469 5.358166 7.318492 7.821468 15 C 7.406430 6.297078 6.404017 8.240278 8.643175 16 C 7.236165 6.286706 6.452743 8.021720 8.329788 17 C 6.060470 5.236456 5.469915 6.810632 7.104073 18 C 4.851656 3.926923 4.191028 5.650136 6.064511 19 H 3.935436 3.186761 3.553830 4.696963 5.108948 20 H 6.238004 5.608835 5.877967 6.908873 7.101783 21 H 8.177380 7.287493 7.450823 8.936206 9.179228 22 H 8.442648 7.300886 7.372538 9.281751 9.680607 23 H 6.938779 5.673615 5.704935 7.795797 8.357875 24 C 4.575458 3.196717 2.691562 5.118653 6.536618 25 C 5.365969 4.032643 3.356091 5.781742 7.389766 26 C 6.185484 4.937692 4.056841 6.403607 8.298438 27 C 6.319856 5.148895 4.204432 6.436665 8.446266 28 C 5.669282 4.529846 3.700962 5.852734 7.716178 29 C 4.759616 3.519983 2.913693 5.162071 6.727478 30 H 4.559878 3.456479 3.096295 5.023677 6.348799 31 H 6.135179 5.135188 4.340347 6.227037 8.102919 32 H 7.178685 6.086441 5.092218 7.180303 9.309848 33 H 6.965296 5.764534 4.872798 7.125844 9.067974 34 H 5.636601 4.343601 3.815416 6.114040 7.550539 35 C 5.175782 4.060899 4.345438 6.091359 6.434920 36 C 6.562599 5.358070 5.428355 7.407601 7.935901 37 H 7.177243 6.073567 6.219881 8.035213 8.384640 38 H 6.652931 5.385253 5.244963 7.383035 8.230975 39 H 7.174238 5.933371 6.000546 8.048781 8.534572 40 H 4.804113 3.825386 4.148851 5.670977 5.999049 11 12 13 14 15 11 H 0.000000 12 H 2.451835 0.000000 13 C 5.470497 3.371524 0.000000 14 C 6.611471 4.339893 1.391140 0.000000 15 C 7.371141 5.230957 2.393646 1.373173 0.000000 16 C 7.171582 5.347311 2.761830 2.386441 1.380051 17 C 6.153084 4.612360 2.393678 2.762696 2.390866 18 C 5.205916 3.559997 1.389615 2.402847 2.762786 19 H 4.536608 3.329272 2.151115 3.387869 3.843914 20 H 6.303278 5.137134 3.372541 3.844445 3.372685 21 H 7.999754 6.283724 3.843911 3.365437 2.136319 22 H 8.315962 6.105250 3.372972 2.126806 1.081774 23 H 7.104586 4.717830 2.156576 1.079842 2.118594 24 C 6.341843 4.627005 2.965566 3.668938 4.884978 25 C 7.315234 5.612727 3.193091 3.686016 4.642845 26 C 8.490029 6.910977 4.571449 4.943812 5.808084 27 C 8.800612 7.347898 5.495180 5.928871 6.940884 28 C 8.015908 6.631964 5.371242 5.922753 7.109001 29 C 6.759003 5.266756 4.266231 4.928733 6.201373 30 H 6.302607 4.927340 4.634638 5.347149 6.684846 31 H 8.522172 7.281910 6.347169 6.900371 8.122921 32 H 9.804762 8.417784 6.535420 6.911932 7.862551 33 H 9.302000 7.728496 5.111995 5.355747 6.006887 34 H 7.325730 5.563023 2.680560 3.076045 3.810471 35 C 5.233063 3.036338 3.026291 3.422432 4.743622 36 C 6.748333 4.498176 3.747741 3.611827 4.878780 37 H 7.073199 4.925068 4.719503 4.549094 5.750700 38 H 7.339434 5.198644 4.110487 4.022819 5.305912 39 H 7.206270 4.818911 3.524755 3.000687 4.124368 40 H 4.981290 3.154489 3.881594 4.458701 5.787193 16 17 18 19 20 16 C 0.000000 17 C 1.378560 0.000000 18 C 2.386574 1.374823 0.000000 19 H 3.362807 2.126562 1.081192 0.000000 20 H 2.138564 1.081750 2.127938 2.440771 0.000000 21 H 1.082086 2.135666 3.366256 4.253023 2.463964 22 H 2.139604 3.372266 3.844560 4.925680 4.267651 23 H 3.358181 3.842297 3.389520 4.293200 4.924024 24 C 5.447482 5.007035 3.831848 3.918133 5.811421 25 C 5.115075 4.774147 3.854074 4.061178 5.527431 26 C 6.284866 5.996732 5.168938 5.316731 6.680220 27 C 7.503026 7.167455 6.196832 6.237219 7.866222 28 C 7.737229 7.328701 6.187697 6.149827 8.072151 29 C 6.829368 6.374775 5.146916 5.108976 7.155001 30 H 7.336033 6.843067 5.544143 5.438017 7.623963 31 H 8.783092 8.361171 7.182021 7.092102 9.099067 32 H 8.416689 8.111551 7.198604 7.229108 8.775341 33 H 6.396060 6.191081 5.567133 5.770361 6.801426 34 H 4.159796 3.876237 3.161673 3.530307 4.621602 35 C 5.553779 5.328542 4.196193 4.463228 6.251740 36 C 5.968631 6.057911 5.097572 5.575857 7.079474 37 H 6.863512 6.984277 6.037516 6.483171 7.996078 38 H 6.394739 6.455222 5.455095 5.887581 7.470442 39 H 5.334761 5.649903 4.896204 5.561787 6.712235 40 H 6.514657 6.145279 4.913574 4.972553 6.994774 21 22 23 24 25 21 H 0.000000 22 H 2.463905 0.000000 23 H 4.246243 2.430716 0.000000 24 C 6.482876 5.623213 3.625426 0.000000 25 C 6.049779 5.323832 3.760210 1.396672 0.000000 26 C 7.139763 6.375347 4.904864 2.411273 1.390005 27 C 8.408966 7.494584 5.741747 2.782977 2.409124 28 C 8.729166 7.713633 5.658849 2.413468 2.788141 29 C 7.871206 6.878000 4.707588 1.401506 2.421520 30 H 8.405607 7.369786 5.077041 2.167450 3.409352 31 H 9.786017 8.705573 6.569321 3.394266 3.870804 32 H 9.276781 8.360712 6.697901 3.865902 3.389732 33 H 7.133999 6.499198 5.383213 3.390847 2.142820 34 H 5.044488 4.522476 3.377681 2.157675 1.082052 35 C 6.594771 5.346059 3.081685 2.973817 4.132884 36 C 6.944826 5.206816 2.838720 3.396807 4.330790 37 H 7.809182 5.992510 3.742819 4.367415 5.371296 38 H 7.379227 5.629224 3.233908 2.968123 3.830487 39 H 6.236462 4.294968 2.063942 3.806347 4.460458 40 H 7.570683 6.427658 4.152334 3.235709 4.565952 26 27 28 29 30 26 C 0.000000 27 C 1.389524 0.000000 28 C 2.411624 1.392596 0.000000 29 C 2.785805 2.407612 1.386632 0.000000 30 H 3.869303 3.384452 2.136127 1.083600 0.000000 31 H 3.393195 2.151370 1.082664 2.141088 2.452345 32 H 2.146314 1.082926 2.147861 3.387299 4.274251 33 H 1.082595 2.148685 3.393705 3.868400 4.951891 34 H 2.142887 3.386838 3.870164 3.406087 4.311373 35 C 5.256398 5.476601 4.670905 3.356695 3.033276 36 C 5.249734 5.402495 4.692851 3.635792 3.455876 37 H 6.218287 6.226122 5.389598 4.383955 3.995281 38 H 4.522616 4.517566 3.819221 2.965859 2.921015 39 H 5.427546 5.799564 5.318021 4.328994 4.347760 40 H 5.560630 5.539656 4.513525 3.205676 2.552948 31 32 33 34 35 31 H 0.000000 32 H 2.476245 0.000000 33 H 4.288984 2.475226 0.000000 34 H 4.952824 4.279025 2.460711 0.000000 35 C 5.277208 6.511929 6.178519 4.414530 0.000000 36 C 5.242247 6.342922 6.108803 4.659802 1.532150 37 H 5.771798 7.113554 7.099940 5.745334 2.146067 38 H 4.329190 5.394440 5.400888 4.349334 2.187849 39 H 5.977140 6.727732 6.148779 4.567250 2.194372 40 H 4.937647 6.537447 6.567314 5.028641 1.093272 36 37 38 39 40 36 C 0.000000 37 H 1.091013 0.000000 38 H 1.089805 1.762004 0.000000 39 H 1.088605 1.753524 1.767362 0.000000 40 H 2.168502 2.438393 2.570705 3.086319 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.005062 -0.001091 0.625969 2 6 0 -1.400718 -1.053235 0.155503 3 6 0 -2.644473 -0.854029 0.770202 4 6 0 -3.724718 -1.651926 0.421193 5 6 0 -3.575604 -2.646804 -0.542444 6 6 0 -2.345215 -2.842555 -1.158984 7 6 0 -1.255976 -2.049378 -0.813497 8 1 0 -0.302255 -2.210441 -1.298388 9 1 0 -2.228717 -3.613265 -1.910415 10 1 0 -4.420965 -3.267574 -0.812283 11 1 0 -4.683419 -1.496404 0.899681 12 1 0 -2.780747 -0.076515 1.512257 13 6 0 -0.313703 1.676957 0.026928 14 6 0 0.357637 2.768511 0.568301 15 6 0 0.125024 4.029520 0.077026 16 6 0 -0.767061 4.216595 -0.959182 17 6 0 -1.428857 3.138156 -1.506377 18 6 0 -1.208245 1.871903 -1.018451 19 1 0 -1.741398 1.035477 -1.448702 20 1 0 -2.127976 3.282774 -2.319089 21 1 0 -0.946984 5.212303 -1.342721 22 1 0 0.646649 4.874662 0.505835 23 1 0 1.072287 2.642165 1.367909 24 6 0 1.523647 -0.648114 -0.086069 25 6 0 2.180993 0.039208 -1.108897 26 6 0 3.350477 -0.480940 -1.650991 27 6 0 3.866852 -1.680447 -1.176317 28 6 0 3.214574 -2.368765 -0.156477 29 6 0 2.046569 -1.858358 0.389413 30 1 0 1.546570 -2.409082 1.177381 31 1 0 3.616671 -3.303392 0.213593 32 1 0 4.779424 -2.081601 -1.599422 33 1 0 3.857286 0.054691 -2.443618 34 1 0 1.788254 0.976028 -1.481672 35 6 0 0.103220 -0.070878 2.462023 36 6 0 1.385021 0.438139 3.129384 37 1 0 1.340881 0.202689 4.193773 38 1 0 2.275599 -0.037949 2.719644 39 1 0 1.501175 1.517181 3.044310 40 1 0 -0.053058 -1.126729 2.698665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2980697 0.2926442 0.1980131 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1717.3458874955 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.07D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 8.83D-07 NBFU= 685 ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.08914428 A.U. after 16 cycles NFock= 16 Conv=0.88D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.09537 -10.19638 -10.19497 -10.19015 -10.18964 Alpha occ. eigenvalues -- -10.18810 -10.18774 -10.18717 -10.18700 -10.18677 Alpha occ. eigenvalues -- -10.18598 -10.18596 -10.18531 -10.18509 -10.18452 Alpha occ. eigenvalues -- -10.18403 -10.18392 -10.18390 -10.18338 -10.13320 Alpha occ. eigenvalues -- -10.11019 -6.58694 -4.74863 -4.74787 -4.74603 Alpha occ. eigenvalues -- -0.88437 -0.87417 -0.87004 -0.79824 -0.76953 Alpha occ. eigenvalues -- -0.76542 -0.76233 -0.76034 -0.75876 -0.71445 Alpha occ. eigenvalues -- -0.67169 -0.62548 -0.62441 -0.61998 -0.61492 Alpha occ. eigenvalues -- -0.61265 -0.58704 -0.54991 -0.53592 -0.53435 Alpha occ. eigenvalues -- -0.50481 -0.47764 -0.47420 -0.46880 -0.46557 Alpha occ. eigenvalues -- -0.46532 -0.45599 -0.44311 -0.43793 -0.43695 Alpha occ. eigenvalues -- -0.42774 -0.42740 -0.40098 -0.38956 -0.38771 Alpha occ. eigenvalues -- -0.38400 -0.37946 -0.37336 -0.36364 -0.36157 Alpha occ. eigenvalues -- -0.36084 -0.35186 -0.34569 -0.32684 -0.30675 Alpha occ. eigenvalues -- -0.27746 -0.27724 -0.27404 -0.26897 -0.26737 Alpha occ. eigenvalues -- -0.26148 -0.14397 Alpha virt. eigenvalues -- -0.04369 -0.04209 -0.04048 -0.03281 -0.01971 Alpha virt. eigenvalues -- -0.01899 -0.00742 0.00330 0.00414 0.01672 Alpha virt. eigenvalues -- 0.02003 0.02230 0.02644 0.03204 0.03387 Alpha virt. eigenvalues -- 0.04078 0.04291 0.04681 0.05495 0.05597 Alpha virt. eigenvalues -- 0.05760 0.06374 0.06812 0.07348 0.07447 Alpha virt. eigenvalues -- 0.07807 0.08007 0.08322 0.08595 0.09039 Alpha virt. eigenvalues -- 0.09327 0.10095 0.10142 0.10283 0.10584 Alpha virt. eigenvalues -- 0.11091 0.11469 0.11703 0.11945 0.12142 Alpha virt. eigenvalues -- 0.12371 0.12434 0.12974 0.13506 0.13586 Alpha virt. eigenvalues -- 0.13761 0.14124 0.14658 0.14863 0.15095 Alpha virt. eigenvalues -- 0.15267 0.15508 0.16047 0.16536 0.16650 Alpha virt. eigenvalues -- 0.16915 0.17255 0.17358 0.17462 0.17801 Alpha virt. eigenvalues -- 0.17968 0.18122 0.18407 0.18540 0.19314 Alpha virt. eigenvalues -- 0.19553 0.19954 0.20283 0.20460 0.20553 Alpha virt. eigenvalues -- 0.20679 0.20923 0.21086 0.21280 0.21708 Alpha virt. eigenvalues -- 0.21838 0.21988 0.22100 0.22449 0.22854 Alpha virt. eigenvalues -- 0.23430 0.23766 0.23980 0.24123 0.24497 Alpha virt. eigenvalues -- 0.24702 0.25094 0.25596 0.25687 0.26014 Alpha virt. eigenvalues -- 0.26055 0.26355 0.26380 0.27002 0.27036 Alpha virt. eigenvalues -- 0.27201 0.27609 0.27926 0.28047 0.28143 Alpha virt. eigenvalues -- 0.28408 0.29174 0.29271 0.29645 0.30137 Alpha virt. eigenvalues -- 0.30293 0.31110 0.31381 0.31896 0.32162 Alpha virt. eigenvalues -- 0.32588 0.32787 0.32989 0.33175 0.33918 Alpha virt. eigenvalues -- 0.34347 0.34899 0.35380 0.36283 0.36465 Alpha virt. eigenvalues -- 0.37003 0.37806 0.38094 0.38948 0.39496 Alpha virt. eigenvalues -- 0.41838 0.43458 0.44534 0.44624 0.46564 Alpha virt. eigenvalues -- 0.46911 0.47277 0.47993 0.49397 0.49601 Alpha virt. eigenvalues -- 0.49688 0.50154 0.50576 0.50808 0.50959 Alpha virt. eigenvalues -- 0.51162 0.51475 0.51796 0.52552 0.52693 Alpha virt. eigenvalues -- 0.52989 0.53842 0.54384 0.54684 0.54976 Alpha virt. eigenvalues -- 0.55380 0.56257 0.56423 0.56747 0.57629 Alpha virt. eigenvalues -- 0.57738 0.58711 0.59063 0.59644 0.60008 Alpha virt. eigenvalues -- 0.60791 0.61590 0.61753 0.62439 0.63149 Alpha virt. eigenvalues -- 0.63447 0.63614 0.63995 0.64083 0.64300 Alpha virt. eigenvalues -- 0.64367 0.64664 0.65200 0.65333 0.65660 Alpha virt. eigenvalues -- 0.65959 0.66471 0.67197 0.67472 0.67774 Alpha virt. eigenvalues -- 0.68571 0.68954 0.69118 0.69298 0.69935 Alpha virt. eigenvalues -- 0.70286 0.70875 0.71032 0.71336 0.71689 Alpha virt. eigenvalues -- 0.71868 0.72041 0.72576 0.73058 0.73605 Alpha virt. eigenvalues -- 0.74673 0.75198 0.75315 0.75528 0.76345 Alpha virt. eigenvalues -- 0.76511 0.76705 0.77155 0.77281 0.77713 Alpha virt. eigenvalues -- 0.78241 0.78658 0.79027 0.79366 0.79566 Alpha virt. eigenvalues -- 0.79866 0.80380 0.80699 0.80909 0.81152 Alpha virt. eigenvalues -- 0.81491 0.81769 0.82013 0.82197 0.82538 Alpha virt. eigenvalues -- 0.82826 0.83026 0.83441 0.83767 0.83983 Alpha virt. eigenvalues -- 0.84356 0.85041 0.86049 0.86476 0.87378 Alpha virt. eigenvalues -- 0.88418 0.88492 0.88772 0.89656 0.91066 Alpha virt. eigenvalues -- 0.92219 0.92628 0.93853 0.94127 0.94957 Alpha virt. eigenvalues -- 0.95586 0.96489 0.97062 0.98375 0.99047 Alpha virt. eigenvalues -- 0.99372 0.99674 1.00453 1.01029 1.01746 Alpha virt. eigenvalues -- 1.02772 1.03550 1.04333 1.05472 1.06028 Alpha virt. eigenvalues -- 1.06515 1.08953 1.09238 1.13600 1.13714 Alpha virt. eigenvalues -- 1.14459 1.14831 1.15786 1.16385 1.16771 Alpha virt. eigenvalues -- 1.17630 1.18475 1.19015 1.19617 1.20798 Alpha virt. eigenvalues -- 1.21580 1.22652 1.23093 1.24051 1.24500 Alpha virt. eigenvalues -- 1.25007 1.25553 1.26219 1.26674 1.26998 Alpha virt. eigenvalues -- 1.27935 1.29166 1.29751 1.30889 1.31732 Alpha virt. eigenvalues -- 1.32058 1.32900 1.33680 1.34187 1.34377 Alpha virt. eigenvalues -- 1.35112 1.35351 1.35560 1.36453 1.36859 Alpha virt. eigenvalues -- 1.37420 1.38118 1.38581 1.38718 1.39362 Alpha virt. eigenvalues -- 1.39910 1.40128 1.41372 1.42094 1.42344 Alpha virt. eigenvalues -- 1.43453 1.45351 1.48049 1.48804 1.48976 Alpha virt. eigenvalues -- 1.50313 1.51117 1.53476 1.54539 1.55193 Alpha virt. eigenvalues -- 1.55471 1.56676 1.56791 1.57004 1.57388 Alpha virt. eigenvalues -- 1.57833 1.58557 1.59129 1.60104 1.60361 Alpha virt. eigenvalues -- 1.61101 1.62140 1.64141 1.64545 1.66123 Alpha virt. eigenvalues -- 1.66813 1.67641 1.68174 1.68415 1.72329 Alpha virt. eigenvalues -- 1.73363 1.75261 1.76646 1.78700 1.79140 Alpha virt. eigenvalues -- 1.79827 1.80738 1.82038 1.84683 1.85569 Alpha virt. eigenvalues -- 1.89475 1.90038 1.90929 1.92074 1.93111 Alpha virt. eigenvalues -- 1.94365 1.97637 1.99442 2.00314 2.00563 Alpha virt. eigenvalues -- 2.01567 2.06195 2.10038 2.10802 2.11566 Alpha virt. eigenvalues -- 2.15227 2.15894 2.16878 2.20893 2.22639 Alpha virt. eigenvalues -- 2.23531 2.24584 2.26571 2.26856 2.28707 Alpha virt. eigenvalues -- 2.30617 2.32393 2.33369 2.34371 2.35457 Alpha virt. eigenvalues -- 2.36007 2.36511 2.36987 2.38100 2.40431 Alpha virt. eigenvalues -- 2.43562 2.44936 2.45168 2.46698 2.48848 Alpha virt. eigenvalues -- 2.50131 2.51608 2.53046 2.57049 2.58944 Alpha virt. eigenvalues -- 2.59886 2.60178 2.66632 2.66774 2.67000 Alpha virt. eigenvalues -- 2.68025 2.69317 2.69428 2.70263 2.71657 Alpha virt. eigenvalues -- 2.72907 2.73181 2.74193 2.74551 2.75204 Alpha virt. eigenvalues -- 2.75597 2.75718 2.76405 2.76522 2.78071 Alpha virt. eigenvalues -- 2.78204 2.78658 2.81370 2.82425 2.83737 Alpha virt. eigenvalues -- 2.84171 2.84351 2.84409 2.84858 2.85310 Alpha virt. eigenvalues -- 2.85759 2.86536 2.87380 2.88108 2.89290 Alpha virt. eigenvalues -- 2.89463 2.92694 2.92944 2.93366 2.94931 Alpha virt. eigenvalues -- 2.95495 2.97315 2.97837 2.98838 2.99224 Alpha virt. eigenvalues -- 3.03271 3.03989 3.04819 3.06535 3.09237 Alpha virt. eigenvalues -- 3.10389 3.11217 3.11520 3.12142 3.12513 Alpha virt. eigenvalues -- 3.13035 3.13667 3.15744 3.15855 3.17137 Alpha virt. eigenvalues -- 3.17694 3.19286 3.20441 3.21108 3.22256 Alpha virt. eigenvalues -- 3.23381 3.23998 3.24321 3.25032 3.26107 Alpha virt. eigenvalues -- 3.27257 3.27806 3.28525 3.28906 3.29393 Alpha virt. eigenvalues -- 3.29811 3.30005 3.31090 3.31619 3.32004 Alpha virt. eigenvalues -- 3.33310 3.33780 3.34472 3.34876 3.35292 Alpha virt. eigenvalues -- 3.36585 3.37360 3.37527 3.38737 3.39976 Alpha virt. eigenvalues -- 3.40630 3.41455 3.43309 3.44632 3.45165 Alpha virt. eigenvalues -- 3.45498 3.46920 3.47431 3.48477 3.49452 Alpha virt. eigenvalues -- 3.49750 3.51095 3.51245 3.52151 3.52462 Alpha virt. eigenvalues -- 3.53966 3.54426 3.55204 3.56451 3.56870 Alpha virt. eigenvalues -- 3.57686 3.58059 3.58711 3.59486 3.59884 Alpha virt. eigenvalues -- 3.60251 3.61219 3.61697 3.62785 3.63141 Alpha virt. eigenvalues -- 3.63530 3.64308 3.64710 3.65578 3.66431 Alpha virt. eigenvalues -- 3.68420 3.69856 3.70535 3.72471 3.72748 Alpha virt. eigenvalues -- 3.73325 3.74884 3.75289 3.75793 3.76271 Alpha virt. eigenvalues -- 3.76708 3.77138 3.77477 3.77876 3.78929 Alpha virt. eigenvalues -- 3.79550 3.80080 3.81415 3.82619 3.85916 Alpha virt. eigenvalues -- 3.87072 3.87459 3.87907 3.88456 3.89264 Alpha virt. eigenvalues -- 3.90547 3.92188 3.92375 3.92716 3.93455 Alpha virt. eigenvalues -- 3.93723 3.94058 3.95342 3.95835 3.96263 Alpha virt. eigenvalues -- 3.97301 3.98576 3.98738 3.98924 3.99744 Alpha virt. eigenvalues -- 4.02514 4.06646 4.07325 4.08926 4.13020 Alpha virt. eigenvalues -- 4.23508 4.23677 4.27108 4.29622 4.44700 Alpha virt. eigenvalues -- 4.46040 4.47843 4.49190 4.52769 4.53365 Alpha virt. eigenvalues -- 4.55276 4.63853 4.64651 4.66550 4.79956 Alpha virt. eigenvalues -- 4.82331 4.83294 4.83592 4.84060 4.85801 Alpha virt. eigenvalues -- 5.27813 5.28239 5.32797 7.63917 14.45456 Alpha virt. eigenvalues -- 14.50635 14.51789 23.68031 23.68761 23.70168 Alpha virt. eigenvalues -- 23.88070 23.99419 24.00027 24.00125 24.00832 Alpha virt. eigenvalues -- 24.03000 24.03228 24.03940 24.07157 24.08828 Alpha virt. eigenvalues -- 24.09301 24.10083 24.10719 24.11879 24.12887 Alpha virt. eigenvalues -- 24.13136 24.16598 163.86469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 19.800660 -0.247179 -1.040563 -0.205532 -0.093035 0.291034 2 C -0.247179 9.664421 -0.921096 -0.505931 -0.996509 0.229876 3 C -1.040563 -0.921096 7.960491 -0.027801 0.242190 -0.289749 4 C -0.205532 -0.505931 -0.027801 7.728568 0.120248 0.466551 5 C -0.093035 -0.996509 0.242190 0.120248 5.642546 -0.081852 6 C 0.291034 0.229876 -0.289749 0.466551 -0.081852 7.898520 7 C -0.135120 -2.180339 -0.817726 -1.484744 0.862614 -2.396177 8 H -0.045415 -0.010915 -0.012490 -0.024530 0.026074 -0.101735 9 H -0.000902 0.030711 0.002375 0.011732 -0.069794 0.401970 10 H -0.001231 0.004185 0.012171 -0.047049 0.418822 -0.042774 11 H -0.002879 0.016599 -0.035199 0.407674 -0.062512 0.013997 12 H -0.025027 0.024048 0.388332 -0.104097 0.027150 0.003230 13 C 0.035899 -0.476567 -0.160160 -0.291275 0.000577 0.028309 14 C -0.394449 -0.055170 0.000395 0.053817 0.005338 -0.029231 15 C 0.015809 0.173422 -0.160255 -0.018629 -0.001412 0.007732 16 C -0.221672 -0.052015 0.060069 0.008944 0.001052 -0.004974 17 C 0.024208 0.016316 -0.246890 -0.053499 0.009964 -0.153580 18 C -0.952307 0.083066 0.800803 0.335061 0.001843 0.010420 19 H -0.071097 -0.041316 0.030307 -0.004972 0.001032 0.016338 20 H -0.000850 -0.000870 -0.000606 -0.000216 -0.000076 0.000609 21 H -0.001871 -0.000116 0.000129 0.000012 0.000001 -0.000006 22 H -0.002731 0.000134 -0.000051 0.000021 -0.000004 0.000020 23 H -0.000185 -0.002059 -0.000820 -0.000591 -0.000063 0.000395 24 C -2.134637 0.318686 0.917522 0.167079 0.010123 -0.170587 25 C -0.681729 0.354163 -0.371568 0.009084 -0.049728 0.255439 26 C 0.345440 0.069098 0.099952 0.007260 0.004534 -0.049183 27 C -0.031330 -0.052666 -0.052875 0.000206 -0.004198 0.040134 28 C 0.285415 -0.269679 0.032363 -0.036032 0.027654 -0.119532 29 C 0.083180 -0.001916 -0.288408 -0.088148 0.015407 0.018779 30 H 0.012168 -0.017027 -0.010970 -0.000136 -0.000349 -0.003349 31 H -0.002431 0.001126 -0.000075 -0.000009 0.000001 -0.001239 32 H -0.001244 0.000382 -0.000002 -0.000005 0.000005 -0.000165 33 H 0.001000 -0.000607 -0.000060 -0.000006 0.000006 -0.000146 34 H -0.077049 -0.012059 -0.007556 -0.000100 -0.000231 -0.002568 35 C -0.587572 -0.181381 0.421728 0.033470 -0.001370 0.004539 36 C -0.341504 0.122228 -0.035198 -0.018765 0.002925 -0.018982 37 H 0.020675 0.003061 -0.004214 -0.000271 0.000006 0.000129 38 H -0.185926 0.015335 0.005017 -0.000141 0.000034 0.001049 39 H 0.131672 -0.010132 0.002553 0.000480 -0.000110 0.000109 40 H 0.107128 0.041599 -0.025193 -0.004401 -0.005090 0.005247 7 8 9 10 11 12 1 P -0.135120 -0.045415 -0.000902 -0.001231 -0.002879 -0.025027 2 C -2.180339 -0.010915 0.030711 0.004185 0.016599 0.024048 3 C -0.817726 -0.012490 0.002375 0.012171 -0.035199 0.388332 4 C -1.484744 -0.024530 0.011732 -0.047049 0.407674 -0.104097 5 C 0.862614 0.026074 -0.069794 0.418822 -0.062512 0.027150 6 C -2.396177 -0.101735 0.401970 -0.042774 0.013997 0.003230 7 C 12.159319 0.478165 -0.039500 -0.007839 -0.001172 0.007238 8 H 0.478165 0.555982 -0.003516 -0.000492 0.000090 0.000335 9 H -0.039500 -0.003516 0.584833 -0.005757 -0.000382 0.000085 10 H -0.007839 -0.000492 -0.005757 0.588260 -0.005741 -0.000391 11 H -0.001172 0.000090 -0.000382 -0.005741 0.582362 -0.004124 12 H 0.007238 0.000335 0.000085 -0.000391 -0.004124 0.520486 13 C 1.036610 -0.006639 -0.000413 0.000176 0.000427 -0.003894 14 C 0.023048 -0.001083 0.000003 -0.000016 -0.000182 -0.001208 15 C -0.006268 0.000511 0.000006 -0.000002 0.000002 0.002172 16 C -0.008030 -0.000454 0.000007 0.000004 0.000006 -0.000671 17 C 0.272347 0.001401 0.000050 -0.000181 -0.000121 -0.000984 18 C -0.825370 -0.006574 0.000188 0.000105 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-0.000015 35 C -0.180152 -0.000477 0.000024 0.000111 0.000945 0.015724 36 C -0.065024 0.000588 0.000042 -0.000007 0.000119 -0.000272 37 H 0.001671 0.000003 0.000000 -0.000000 0.000000 0.000002 38 H -0.008197 0.000004 0.000000 0.000000 -0.000000 0.000085 39 H -0.000387 0.000002 -0.000000 -0.000000 -0.000000 -0.000053 40 H -0.021346 0.000195 -0.000001 0.000000 0.000003 0.000507 13 14 15 16 17 18 1 P 0.035899 -0.394449 0.015809 -0.221672 0.024208 -0.952307 2 C -0.476567 -0.055170 0.173422 -0.052015 0.016316 0.083066 3 C -0.160160 0.000395 -0.160255 0.060069 -0.246890 0.800803 4 C -0.291275 0.053817 -0.018629 0.008944 -0.053499 0.335061 5 C 0.000577 0.005338 -0.001412 0.001052 0.009964 0.001843 6 C 0.028309 -0.029231 0.007732 -0.004974 -0.153580 0.010420 7 C 1.036610 0.023048 -0.006268 -0.008030 0.272347 -0.825370 8 H -0.006639 -0.001083 0.000511 -0.000454 0.001401 -0.006574 9 H -0.000413 0.000003 0.000006 0.000007 0.000050 0.000188 10 H 0.000176 -0.000016 -0.000002 0.000004 -0.000181 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27 C 0.006180 0.016660 0.003917 -0.001546 0.006009 -0.020200 28 C 0.150705 -0.058258 -0.022853 -0.000835 0.017296 -0.041312 29 C 0.060946 0.043628 0.039191 -0.004081 0.043349 -0.155131 30 H 0.003712 0.000766 -0.000559 -0.000026 0.001147 0.002276 31 H 0.000134 0.000044 -0.000005 -0.000001 0.000012 0.000081 32 H -0.000060 -0.000019 -0.000013 0.000003 -0.000002 -0.000010 33 H -0.000819 0.001057 -0.000430 0.000038 0.000900 0.000177 34 H -0.012471 0.029123 0.006005 -0.002932 0.024073 -0.011219 35 C -0.025699 -0.012640 0.027610 0.036075 -0.100127 0.227199 36 C -0.125437 0.001726 0.028110 -0.004649 0.009976 0.027110 37 H 0.001558 0.002944 -0.001406 -0.000140 0.000273 -0.000047 38 H -0.031518 0.021785 0.024785 0.001609 -0.004245 0.000607 39 H 0.041510 -0.022936 -0.061504 -0.004385 0.003740 -0.006472 40 H 0.016953 -0.010385 -0.001222 -0.000477 -0.000279 -0.005194 19 20 21 22 23 24 1 P -0.071097 -0.000850 -0.001871 -0.002731 -0.000185 -2.134637 2 C -0.041316 -0.000870 -0.000116 0.000134 -0.002059 0.318686 3 C 0.030307 -0.000606 0.000129 -0.000051 -0.000820 0.917522 4 C -0.004972 -0.000216 0.000012 0.000021 -0.000591 0.167079 5 C 0.001032 -0.000076 0.000001 -0.000004 -0.000063 0.010123 6 C 0.016338 0.000609 -0.000006 0.000020 0.000395 -0.170587 7 C 0.014344 0.001263 -0.000067 0.000066 0.004869 -0.745789 8 H -0.000759 0.000002 0.000000 -0.000000 -0.000009 -0.042778 9 H -0.000031 0.000000 0.000000 -0.000000 -0.000000 -0.000308 10 H 0.000006 -0.000000 -0.000000 0.000000 0.000000 0.000019 11 H -0.000018 0.000000 0.000000 -0.000000 -0.000000 0.000088 12 H -0.000606 0.000011 0.000000 -0.000000 -0.000110 -0.000557 13 C 0.010553 0.018417 0.007315 0.009594 0.031052 -0.672554 14 C -0.000683 0.000050 0.014568 -0.053462 0.401259 0.194620 15 C -0.007341 0.012268 -0.050501 0.424379 -0.114476 -0.004272 16 C 0.018862 -0.062669 0.417137 -0.057871 0.023816 0.007065 17 C -0.094878 0.389947 -0.044155 0.009708 0.003117 -0.102348 18 C 0.444576 -0.019054 -0.005654 0.009013 -0.014811 0.630058 19 H 0.559303 -0.004002 -0.000514 0.000086 0.000290 -0.003286 20 H -0.004002 0.587081 -0.006279 -0.000404 0.000096 -0.000041 21 H -0.000514 -0.006279 0.590182 -0.006038 -0.000513 0.000398 22 H 0.000086 -0.000404 -0.006038 0.585307 -0.005824 0.001029 23 H 0.000290 0.000096 -0.000513 -0.005824 0.588357 -0.035711 24 C -0.003286 -0.000041 0.000398 0.001029 -0.035711 10.517534 25 C -0.000163 0.000387 -0.000165 -0.000039 0.012607 -1.853926 26 C 0.000248 -0.000006 -0.000053 -0.000473 0.001992 0.272489 27 C -0.000407 0.000017 0.000005 0.000013 0.000218 -1.184191 28 C 0.000432 -0.000009 -0.000003 -0.000045 0.001654 -0.207134 29 C -0.001650 -0.000024 -0.000017 -0.000218 0.003327 -0.859080 30 H -0.000024 -0.000000 0.000000 -0.000000 -0.000032 -0.074998 31 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.016942 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.007154 33 H 0.000001 -0.000000 -0.000000 -0.000000 0.000011 0.020097 34 H -0.000747 -0.000052 0.000010 -0.000024 -0.000998 -0.033125 35 C 0.001884 0.000027 0.000109 0.000584 -0.009441 0.178232 36 C 0.000538 0.000012 -0.000044 0.000145 0.000213 0.147801 37 H 0.000001 0.000000 -0.000000 -0.000001 0.000008 -0.022075 38 H 0.000007 0.000000 -0.000000 0.000007 -0.001887 0.129099 39 H -0.000019 -0.000000 0.000001 -0.000077 0.012504 -0.034741 40 H -0.000130 -0.000000 0.000000 -0.000001 -0.000153 -0.057445 25 26 27 28 29 30 1 P -0.681729 0.345440 -0.031330 0.285415 0.083180 0.012168 2 C 0.354163 0.069098 -0.052666 -0.269679 -0.001916 -0.017027 3 C -0.371568 0.099952 -0.052875 0.032363 -0.288408 -0.010970 4 C 0.009084 0.007260 0.000206 -0.036032 -0.088148 -0.000136 5 C -0.049728 0.004534 -0.004198 0.027654 0.015407 -0.000349 6 C 0.255439 -0.049183 0.040134 -0.119532 0.018779 -0.003349 7 C -0.063708 -0.160219 0.071875 0.300814 0.325332 0.021016 8 H 0.019085 0.004497 0.000676 0.011079 0.019746 -0.000806 9 H 0.000455 0.000003 -0.000034 0.000368 0.000515 0.000002 10 H 0.000039 0.000017 -0.000002 -0.000061 -0.000154 -0.000000 11 H 0.000037 0.000003 -0.000002 0.000004 0.000036 -0.000001 12 H 0.001180 -0.000193 -0.000007 0.000111 0.002968 -0.000094 13 C 0.203222 -0.144449 0.006180 0.150705 0.060946 0.003712 14 C 0.052179 -0.088707 0.016660 -0.058258 0.043628 0.000766 15 C 0.064270 0.017211 0.003917 -0.022853 0.039191 -0.000559 16 C 0.014488 0.021227 -0.001546 -0.000835 -0.004081 -0.000026 17 C -0.036837 -0.048059 0.006009 0.017296 0.043349 0.001147 18 C -0.032464 0.078123 -0.020200 -0.041312 -0.155131 0.002276 19 H -0.000163 0.000248 -0.000407 0.000432 -0.001650 -0.000024 20 H 0.000387 -0.000006 0.000017 -0.000009 -0.000024 -0.000000 21 H -0.000165 -0.000053 0.000005 -0.000003 -0.000017 0.000000 22 H -0.000039 -0.000473 0.000013 -0.000045 -0.000218 -0.000000 23 H 0.012607 0.001992 0.000218 0.001654 0.003327 -0.000032 24 C -1.853926 0.272489 -1.184191 -0.207134 -0.859080 -0.074998 25 C 8.951837 -1.615139 0.751319 -0.646175 0.785425 0.023057 26 C -1.615139 7.165719 0.042136 -0.029807 -0.106684 -0.007772 27 C 0.751319 0.042136 5.749830 0.069814 0.389240 0.034499 28 C -0.646175 -0.029807 0.069814 7.068434 -0.669320 -0.032462 29 C 0.785425 -0.106684 0.389240 -0.669320 6.346715 0.382587 30 H 0.023057 -0.007772 0.034499 -0.032462 0.382587 0.547615 31 H -0.003041 0.015313 -0.064988 0.436454 -0.060117 -0.004369 32 H -0.004470 -0.043384 0.417156 -0.051857 0.012531 -0.000427 33 H -0.022306 0.390114 -0.066228 0.019017 -0.006174 0.000108 34 H 0.463876 -0.100326 0.031010 -0.015592 0.025442 0.000170 35 C 0.079330 0.004454 0.012572 -0.038343 -0.025093 0.005126 36 C -0.035914 -0.011014 -0.015497 0.012557 0.018789 -0.004066 37 H 0.004910 -0.001502 0.001199 0.003778 0.006766 0.000175 38 H -0.028686 0.024340 -0.017647 -0.064924 0.018679 -0.002941 39 H 0.005425 -0.001762 0.000693 0.006903 0.000632 0.000152 40 H 0.003140 0.000057 -0.000637 0.010275 -0.004083 0.001078 31 32 33 34 35 36 1 P -0.002431 -0.001244 0.001000 -0.077049 -0.587572 -0.341504 2 C 0.001126 0.000382 -0.000607 -0.012059 -0.181381 0.122228 3 C -0.000075 -0.000002 -0.000060 -0.007556 0.421728 -0.035198 4 C -0.000009 -0.000005 -0.000006 -0.000100 0.033470 -0.018765 5 C 0.000001 0.000005 0.000006 -0.000231 -0.001370 0.002925 6 C -0.001239 -0.000165 -0.000146 -0.002568 0.004539 -0.018982 7 C -0.000648 -0.000123 0.000485 0.012277 -0.180152 -0.065024 8 H -0.000018 0.000006 -0.000026 -0.000318 -0.000477 0.000588 9 H -0.000000 -0.000000 -0.000000 0.000001 0.000024 0.000042 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000111 -0.000007 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000945 0.000119 12 H -0.000000 0.000000 -0.000000 -0.000015 0.015724 -0.000272 13 C 0.000134 -0.000060 -0.000819 -0.012471 -0.025699 -0.125437 14 C 0.000044 -0.000019 0.001057 0.029123 -0.012640 0.001726 15 C -0.000005 -0.000013 -0.000430 0.006005 0.027610 0.028110 16 C -0.000001 0.000003 0.000038 -0.002932 0.036075 -0.004649 17 C 0.000012 -0.000002 0.000900 0.024073 -0.100127 0.009976 18 C 0.000081 -0.000010 0.000177 -0.011219 0.227199 0.027110 19 H -0.000000 -0.000000 0.000001 -0.000747 0.001884 0.000538 20 H -0.000000 0.000000 -0.000000 -0.000052 0.000027 0.000012 21 H 0.000000 0.000000 -0.000000 0.000010 0.000109 -0.000044 22 H -0.000000 0.000000 -0.000000 -0.000024 0.000584 0.000145 23 H -0.000000 0.000000 0.000011 -0.000998 -0.009441 0.000213 24 C 0.016942 0.007154 0.020097 -0.033125 0.178232 0.147801 25 C -0.003041 -0.004470 -0.022306 0.463876 0.079330 -0.035914 26 C 0.015313 -0.043384 0.390114 -0.100326 0.004454 -0.011014 27 C -0.064988 0.417156 -0.066228 0.031010 0.012572 -0.015497 28 C 0.436454 -0.051857 0.019017 -0.015592 -0.038343 0.012557 29 C -0.060117 0.012531 -0.006174 0.025442 -0.025093 0.018789 30 H -0.004369 -0.000427 0.000108 0.000170 0.005126 -0.004066 31 H 0.584073 -0.005704 -0.000386 0.000094 -0.000027 0.000139 32 H -0.005704 0.589414 -0.005855 -0.000487 0.000125 0.000024 33 H -0.000386 -0.005855 0.588138 -0.003237 0.000095 -0.000151 34 H 0.000094 -0.000487 -0.003237 0.556776 -0.002410 0.000243 35 C -0.000027 0.000125 0.000095 -0.002410 6.382521 -0.054690 36 C 0.000139 0.000024 -0.000151 0.000243 -0.054690 5.815364 37 H 0.000001 -0.000000 0.000000 0.000003 -0.091617 0.445552 38 H -0.000094 -0.000003 -0.000034 -0.000202 0.007435 0.428167 39 H 0.000002 0.000000 0.000002 -0.000005 -0.090652 0.372395 40 H 0.000001 0.000000 -0.000000 -0.000007 0.373597 -0.102814 37 38 39 40 1 P 0.020675 -0.185926 0.131672 0.107128 2 C 0.003061 0.015335 -0.010132 0.041599 3 C -0.004214 0.005017 0.002553 -0.025193 4 C -0.000271 -0.000141 0.000480 -0.004401 5 C 0.000006 0.000034 -0.000110 -0.005090 6 C 0.000129 0.001049 0.000109 0.005247 7 C 0.001671 -0.008197 -0.000387 -0.021346 8 H 0.000003 0.000004 0.000002 0.000195 9 H 0.000000 0.000000 -0.000000 -0.000001 10 H -0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 0.000003 12 H 0.000002 0.000085 -0.000053 0.000507 13 C 0.001558 -0.031518 0.041510 0.016953 14 C 0.002944 0.021785 -0.022936 -0.010385 15 C -0.001406 0.024785 -0.061504 -0.001222 16 C -0.000140 0.001609 -0.004385 -0.000477 17 C 0.000273 -0.004245 0.003740 -0.000279 18 C -0.000047 0.000607 -0.006472 -0.005194 19 H 0.000001 0.000007 -0.000019 -0.000130 20 H 0.000000 0.000000 -0.000000 -0.000000 21 H -0.000000 -0.000000 0.000001 0.000000 22 H -0.000001 0.000007 -0.000077 -0.000001 23 H 0.000008 -0.001887 0.012504 -0.000153 24 C -0.022075 0.129099 -0.034741 -0.057445 25 C 0.004910 -0.028686 0.005425 0.003140 26 C -0.001502 0.024340 -0.001762 0.000057 27 C 0.001199 -0.017647 0.000693 -0.000637 28 C 0.003778 -0.064924 0.006903 0.010275 29 C 0.006766 0.018679 0.000632 -0.004083 30 H 0.000175 -0.002941 0.000152 0.001078 31 H 0.000001 -0.000094 0.000002 0.000001 32 H -0.000000 -0.000003 0.000000 0.000000 33 H 0.000000 -0.000034 0.000002 -0.000000 34 H 0.000003 -0.000202 -0.000005 -0.000007 35 C -0.091617 0.007435 -0.090652 0.373597 36 C 0.445552 0.428167 0.372395 -0.102814 37 H 0.586365 -0.040252 -0.026077 -0.009866 38 H -0.040252 0.667878 -0.059078 -0.002938 39 H -0.026077 -0.059078 0.641152 0.008401 40 H -0.009866 -0.002938 0.008401 0.604864 Mulliken charges: 1 1 P 1.331181 2 C 0.867093 3 C -0.466871 4 C -0.433328 5 C -0.053812 6 C -0.228599 7 C -0.445412 8 H 0.140593 9 H 0.087273 10 H 0.087782 11 H 0.090434 12 H 0.147996 13 C 0.568519 14 C -0.148100 15 C -0.262043 16 C -0.103956 17 C -0.105495 18 C -0.747319 19 H 0.133836 20 H 0.084971 21 H 0.086127 22 H 0.087158 23 H 0.101896 24 C 0.703544 25 C -0.608899 26 C -0.155494 27 C -0.132922 28 C -0.150894 29 C -0.372911 30 H 0.124751 31 H 0.088736 32 H 0.087030 33 H 0.085219 34 H 0.134624 35 C -0.411827 36 C -0.600737 37 H 0.118387 38 H 0.102791 39 H 0.090062 40 H 0.078616 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.331181 2 C 0.867093 3 C -0.318876 4 C -0.342895 5 C 0.033970 6 C -0.141326 7 C -0.304819 13 C 0.568519 14 C -0.046204 15 C -0.174884 16 C -0.017828 17 C -0.020524 18 C -0.613483 24 C 0.703544 25 C -0.474275 26 C -0.070275 27 C -0.045892 28 C -0.062158 29 C -0.248160 35 C -0.333211 36 C -0.289498 Electronic spatial extent (au): = 6202.6261 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0036 Y= -0.1255 Z= -4.1954 Tot= 4.1972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.3318 YY= -118.0134 ZZ= -141.5680 XY= 0.3401 XZ= 0.9117 YZ= -1.5164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9726 YY= 9.2910 ZZ= -14.2636 XY= 0.3401 XZ= 0.9117 YZ= -1.5164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8383 YYY= 33.9394 ZZZ= -39.9825 XYY= 3.3484 XXY= -33.9910 XXZ= -21.0520 XZZ= 5.6698 YZZ= -1.2874 YYZ= -15.6745 XYZ= 3.5950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3495.8575 YYYY= -3330.5756 ZZZZ= -1569.9052 XXXY= 14.4199 XXXZ= -121.2029 YYYX= -8.5132 YYYZ= -5.6516 ZZZX= 15.0779 ZZZY= -27.4960 XXYY= -1132.3008 XXZZ= -852.5766 YYZZ= -831.0796 XXYZ= 9.3290 YYXZ= 83.7540 ZZXY= -4.4177 N-N= 1.717345887495D+03 E-N=-6.040434547107D+03 KE= 1.111269461644D+03 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 15 0.044108908 -0.061278742 -0.018588913 2 6 -0.004102777 0.001936813 -0.000445106 3 6 0.001185336 0.001189380 -0.000848723 4 6 -0.003292291 -0.000601476 0.001279612 5 6 0.001171997 -0.000210912 0.000888667 6 6 -0.000484223 -0.000449447 -0.000184628 7 6 0.002644750 0.000864656 0.002673237 8 1 0.000149305 0.000078167 -0.000535756 9 1 -0.000374507 -0.000141528 0.000557992 10 1 -0.000172991 0.000190433 0.000608046 11 1 0.000343974 -0.000020962 0.000264940 12 1 -0.002420815 -0.001234925 -0.002793405 13 6 -0.010436575 -0.002776905 0.002973512 14 6 -0.002166450 -0.009925698 -0.002447797 15 6 0.004527258 0.003373389 -0.009630390 16 6 0.003739356 0.011501185 -0.003068500 17 6 0.001890347 0.011674936 0.005257513 18 6 -0.003209911 -0.005061971 0.005557969 19 1 -0.000828594 -0.000679771 0.000559548 20 1 0.000222239 0.001536327 0.000570871 21 1 0.000313575 0.001278422 -0.000369068 22 1 0.000509565 0.000458101 -0.001241021 23 1 0.000020226 -0.001907372 0.001211234 24 6 -0.011045164 0.017282101 0.008537463 25 6 -0.004844744 -0.004397756 -0.002078838 26 6 -0.000338418 0.000134001 -0.002671930 27 6 -0.002324078 0.000117364 -0.000620885 28 6 0.000282618 0.001434841 -0.000327622 29 6 -0.000781924 0.001051001 -0.001297407 30 1 0.002515670 0.001493416 -0.000654215 31 1 -0.000418726 -0.000475719 0.000033590 32 1 -0.000508700 0.000013291 -0.000298549 33 1 -0.001037370 0.000310293 -0.000486179 34 1 0.000112488 0.000342035 0.000889856 35 6 -0.014461894 0.028711444 0.011298041 36 6 -0.000248271 0.006378447 0.012808616 37 1 0.000899559 -0.000589784 -0.000484897 38 1 -0.005111688 -0.003322460 -0.008144335 39 1 0.001118162 0.000273955 -0.003109801 40 1 0.002854781 0.001451432 0.004357261 ------------------------------------------------------------------- Cartesian Forces: Max 0.061278742 RMS 0.008642240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038399799 RMS 0.004430552 Search for a local minimum. Step number 1 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00341 0.00628 0.01032 0.01054 0.01081 Eigenvalues --- 0.01677 0.01700 0.01760 0.02108 0.02112 Eigenvalues --- 0.02156 0.02163 0.02167 0.02177 0.02194 Eigenvalues --- 0.02199 0.02203 0.02207 0.02210 0.02214 Eigenvalues --- 0.02218 0.02224 0.02224 0.02234 0.02239 Eigenvalues --- 0.02266 0.02310 0.02328 0.02362 0.02372 Eigenvalues --- 0.02383 0.02399 0.02405 0.06451 0.06699 Eigenvalues --- 0.07034 0.07228 0.07419 0.11577 0.15999 Eigenvalues --- 0.15999 0.15999 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 0.16000 0.16698 0.17246 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23165 0.23473 0.23480 0.23480 0.23500 Eigenvalues --- 0.24986 0.24999 0.24999 0.25342 0.25473 Eigenvalues --- 0.25629 0.29226 0.34437 0.34696 0.34835 Eigenvalues --- 0.34974 0.35563 0.35587 0.35639 0.35643 Eigenvalues --- 0.35670 0.35671 0.35674 0.35683 0.35743 Eigenvalues --- 0.35748 0.35758 0.35781 0.35784 0.35851 Eigenvalues --- 0.36013 0.42107 0.42147 0.42546 0.42650 Eigenvalues --- 0.43520 0.44315 0.46043 0.46119 0.46468 Eigenvalues --- 0.46550 0.47127 0.47245 0.47526 0.47688 Eigenvalues --- 0.47940 0.48401 0.49479 0.50230 RFO step: Lambda=-1.91341495D-02 EMin= 3.40663881D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07405953 RMS(Int)= 0.00175154 Iteration 2 RMS(Cart)= 0.00338650 RMS(Int)= 0.00042435 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00042433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42046 0.00147 0.00000 0.00538 0.00538 3.42583 R2 3.41719 0.00675 0.00000 0.02463 0.02463 3.44183 R3 3.41334 0.01386 0.00000 0.05033 0.05033 3.46367 R4 3.47817 -0.03840 0.00000 -0.15312 -0.15312 3.32505 R5 2.64863 -0.00317 0.00000 -0.00690 -0.00689 2.64174 R6 2.64035 0.00008 0.00000 -0.00002 -0.00001 2.64034 R7 2.62215 0.00249 0.00000 0.00500 0.00500 2.62715 R8 2.04732 -0.00072 0.00000 -0.00192 -0.00192 2.04540 R9 2.63250 -0.00052 0.00000 -0.00090 -0.00091 2.63159 R10 2.04601 0.00043 0.00000 0.00114 0.00114 2.04715 R11 2.62685 0.00009 0.00000 0.00037 0.00036 2.62721 R12 2.04650 0.00061 0.00000 0.00161 0.00161 2.04811 R13 2.62864 0.00088 0.00000 0.00181 0.00181 2.63045 R14 2.04599 0.00061 0.00000 0.00162 0.00162 2.04760 R15 2.04461 0.00013 0.00000 0.00033 0.00033 2.04495 R16 2.62887 0.00711 0.00000 0.01399 0.01399 2.64286 R17 2.62599 0.00925 0.00000 0.01833 0.01833 2.64432 R18 2.59492 0.01601 0.00000 0.03054 0.03054 2.62546 R19 2.04061 0.00070 0.00000 0.00186 0.00186 2.04246 R20 2.60792 0.01187 0.00000 0.02369 0.02369 2.63160 R21 2.04426 0.00138 0.00000 0.00366 0.00366 2.04792 R22 2.60510 0.01030 0.00000 0.02058 0.02058 2.62568 R23 2.04485 0.00136 0.00000 0.00361 0.00361 2.04846 R24 2.59804 0.01689 0.00000 0.03257 0.03257 2.63060 R25 2.04421 0.00155 0.00000 0.00411 0.00411 2.04833 R26 2.04316 0.00087 0.00000 0.00232 0.00232 2.04547 R27 2.63933 0.00363 0.00000 0.00749 0.00754 2.64686 R28 2.64846 -0.00256 0.00000 -0.00566 -0.00560 2.64286 R29 2.62673 0.00279 0.00000 0.00585 0.00584 2.63257 R30 2.04478 0.00024 0.00000 0.00063 0.00063 2.04541 R31 2.62582 -0.00059 0.00000 -0.00097 -0.00103 2.62479 R32 2.04581 0.00098 0.00000 0.00260 0.00260 2.04841 R33 2.63163 0.00081 0.00000 0.00172 0.00167 2.63330 R34 2.04643 0.00057 0.00000 0.00151 0.00151 2.04795 R35 2.62035 0.00242 0.00000 0.00468 0.00469 2.62504 R36 2.04594 0.00061 0.00000 0.00161 0.00161 2.04755 R37 2.04771 -0.00016 0.00000 -0.00043 -0.00043 2.04727 R38 2.89534 -0.00170 0.00000 -0.00545 -0.00545 2.88989 R39 2.06598 0.00089 0.00000 0.00245 0.00245 2.06843 R40 2.06172 0.00103 0.00000 0.00282 0.00282 2.06453 R41 2.05943 0.00778 0.00000 0.02116 0.02116 2.08059 R42 2.05716 0.00258 0.00000 0.00700 0.00700 2.06417 A1 1.89833 0.00467 0.00000 -0.01038 -0.01262 1.88570 A2 1.91973 -0.00410 0.00000 -0.03398 -0.03637 1.88336 A3 1.85731 -0.00504 0.00000 -0.01123 -0.01079 1.84652 A4 1.92439 -0.01075 0.00000 -0.07004 -0.07208 1.85231 A5 1.95593 -0.00102 0.00000 0.00589 0.00697 1.96291 A6 1.90696 0.01631 0.00000 0.12019 0.12100 2.02796 A7 2.08016 -0.00402 0.00000 -0.01454 -0.01457 2.06559 A8 2.11158 0.00515 0.00000 0.01955 0.01951 2.13110 A9 2.09141 -0.00113 0.00000 -0.00493 -0.00492 2.08649 A10 2.09301 0.00030 0.00000 0.00073 0.00070 2.09371 A11 2.11065 -0.00386 0.00000 -0.02101 -0.02109 2.08956 A12 2.07948 0.00357 0.00000 0.02046 0.02037 2.09986 A13 2.09592 0.00101 0.00000 0.00442 0.00444 2.10036 A14 2.08931 -0.00044 0.00000 -0.00183 -0.00184 2.08747 A15 2.09795 -0.00057 0.00000 -0.00258 -0.00259 2.09535 A16 2.09685 -0.00134 0.00000 -0.00499 -0.00499 2.09186 A17 2.09229 0.00086 0.00000 0.00356 0.00356 2.09585 A18 2.09405 0.00048 0.00000 0.00144 0.00144 2.09548 A19 2.09745 -0.00044 0.00000 -0.00152 -0.00153 2.09592 A20 2.09822 -0.00007 0.00000 -0.00088 -0.00088 2.09735 A21 2.08751 0.00051 0.00000 0.00240 0.00240 2.08992 A22 2.09170 0.00160 0.00000 0.00627 0.00628 2.09798 A23 2.10395 -0.00136 0.00000 -0.00623 -0.00624 2.09771 A24 2.08753 -0.00025 0.00000 -0.00005 -0.00005 2.08748 A25 2.11396 -0.00254 0.00000 -0.00832 -0.00838 2.10558 A26 2.08204 0.00495 0.00000 0.01954 0.01949 2.10153 A27 2.08672 -0.00239 0.00000 -0.01070 -0.01073 2.07598 A28 2.09391 0.00192 0.00000 0.00658 0.00657 2.10048 A29 2.11266 -0.00298 0.00000 -0.01453 -0.01457 2.09809 A30 2.07656 0.00107 0.00000 0.00809 0.00805 2.08461 A31 2.09742 0.00070 0.00000 0.00338 0.00339 2.10081 A32 2.08741 -0.00003 0.00000 0.00011 0.00010 2.08752 A33 2.09835 -0.00067 0.00000 -0.00348 -0.00349 2.09486 A34 2.09707 -0.00232 0.00000 -0.00802 -0.00801 2.08905 A35 2.09249 0.00127 0.00000 0.00460 0.00460 2.09709 A36 2.09363 0.00105 0.00000 0.00342 0.00341 2.09704 A37 2.09741 -0.00045 0.00000 -0.00089 -0.00089 2.09652 A38 2.09889 -0.00036 0.00000 -0.00280 -0.00280 2.09609 A39 2.08687 0.00081 0.00000 0.00370 0.00370 2.09057 A40 2.09381 0.00254 0.00000 0.00967 0.00967 2.10348 A41 2.10397 -0.00199 0.00000 -0.00887 -0.00887 2.09510 A42 2.08537 -0.00055 0.00000 -0.00084 -0.00085 2.08452 A43 2.10684 0.00910 0.00000 0.03436 0.03393 2.14077 A44 2.08445 -0.00424 0.00000 -0.01520 -0.01559 2.06887 A45 2.09186 -0.00486 0.00000 -0.01881 -0.01897 2.07289 A46 2.09144 0.00358 0.00000 0.01486 0.01494 2.10638 A47 2.10311 -0.00219 0.00000 -0.00967 -0.00971 2.09340 A48 2.08863 -0.00139 0.00000 -0.00521 -0.00526 2.08337 A49 2.09725 -0.00072 0.00000 -0.00258 -0.00261 2.09464 A50 2.08779 0.00105 0.00000 0.00514 0.00514 2.09293 A51 2.09815 -0.00033 0.00000 -0.00255 -0.00255 2.09560 A52 2.09762 -0.00207 0.00000 -0.00852 -0.00858 2.08904 A53 2.09378 0.00089 0.00000 0.00345 0.00347 2.09725 A54 2.09179 0.00118 0.00000 0.00507 0.00509 2.09688 A55 2.09544 0.00166 0.00000 0.00623 0.00622 2.10167 A56 2.09792 -0.00101 0.00000 -0.00415 -0.00417 2.09375 A57 2.08982 -0.00064 0.00000 -0.00208 -0.00210 2.08772 A58 2.09276 0.00241 0.00000 0.00885 0.00892 2.10168 A59 2.10996 -0.00407 0.00000 -0.02038 -0.02047 2.08949 A60 2.08044 0.00166 0.00000 0.01163 0.01155 2.09199 A61 2.06136 -0.00100 0.00000 0.00170 0.00147 2.06283 A62 1.81742 -0.00086 0.00000 0.00505 0.00462 1.82204 A63 1.92427 0.00323 0.00000 0.03491 0.03473 1.95900 A64 1.89589 -0.00189 0.00000 -0.01464 -0.01467 1.88122 A65 1.95494 0.00948 0.00000 0.05795 0.05763 2.01257 A66 1.96550 0.00083 0.00000 0.00383 0.00344 1.96893 A67 1.88135 -0.00313 0.00000 -0.01541 -0.01537 1.86598 A68 1.86970 -0.00159 0.00000 -0.01863 -0.01873 1.85097 A69 1.89277 -0.00435 0.00000 -0.01728 -0.01784 1.87493 D1 -1.20597 -0.00472 0.00000 -0.06772 -0.06793 -1.27390 D2 1.92811 -0.00428 0.00000 -0.05552 -0.05572 1.87239 D3 2.96800 0.00807 0.00000 0.04564 0.04549 3.01348 D4 -0.18110 0.00851 0.00000 0.05784 0.05770 -0.12341 D5 0.90437 -0.00627 0.00000 -0.07282 -0.07247 0.83189 D6 -2.24473 -0.00583 0.00000 -0.06062 -0.06026 -2.30500 D7 2.79762 0.00103 0.00000 0.00699 0.00646 2.80407 D8 -0.37711 0.00167 0.00000 0.02510 0.02466 -0.35244 D9 -1.37922 -0.00766 0.00000 -0.08437 -0.08365 -1.46287 D10 1.72925 -0.00703 0.00000 -0.06626 -0.06545 1.66379 D11 0.74905 0.00490 0.00000 0.02389 0.02357 0.77262 D12 -2.42567 0.00553 0.00000 0.04200 0.04177 -2.38390 D13 1.92998 -0.00088 0.00000 -0.02082 -0.01937 1.91060 D14 -1.20328 -0.00258 0.00000 -0.06836 -0.06735 -1.27062 D15 -0.16349 0.00274 0.00000 0.05795 0.05627 -0.10722 D16 2.98644 0.00104 0.00000 0.01041 0.00830 2.99473 D17 -2.32047 0.00015 0.00000 0.01596 0.01684 -2.30362 D18 0.82947 -0.00155 0.00000 -0.03158 -0.03113 0.79833 D19 2.88434 0.00010 0.00000 -0.00280 -0.00221 2.88213 D20 0.74412 -0.00277 0.00000 -0.05338 -0.05270 0.69142 D21 -1.32589 0.00205 0.00000 -0.01914 -0.02037 -1.34626 D22 2.81707 -0.00082 0.00000 -0.06971 -0.07087 2.74621 D23 0.81231 -0.00083 0.00000 -0.01970 -0.01918 0.79313 D24 -1.32791 -0.00371 0.00000 -0.07027 -0.06967 -1.39758 D25 -3.14150 0.00065 0.00000 0.01641 0.01622 -3.12528 D26 0.00971 -0.00024 0.00000 -0.00502 -0.00493 0.00478 D27 0.00751 0.00020 0.00000 0.00424 0.00422 0.01174 D28 -3.12446 -0.00070 0.00000 -0.01719 -0.01693 -3.14139 D29 -3.13919 -0.00060 0.00000 -0.01558 -0.01561 3.12838 D30 0.00307 -0.00038 0.00000 -0.01034 -0.01039 -0.00733 D31 -0.00516 -0.00017 0.00000 -0.00334 -0.00329 -0.00845 D32 3.13710 0.00005 0.00000 0.00190 0.00192 3.13903 D33 -0.00414 -0.00017 0.00000 -0.00408 -0.00413 -0.00827 D34 3.13940 -0.00026 0.00000 -0.00634 -0.00641 3.13299 D35 3.12800 0.00067 0.00000 0.01674 0.01692 -3.13826 D36 -0.01164 0.00058 0.00000 0.01448 0.01464 0.00300 D37 -0.00159 0.00011 0.00000 0.00296 0.00301 0.00142 D38 -3.14156 0.00007 0.00000 0.00167 0.00168 -3.13988 D39 3.13804 0.00020 0.00000 0.00524 0.00530 -3.13984 D40 -0.00193 0.00016 0.00000 0.00395 0.00397 0.00205 D41 0.00396 -0.00008 0.00000 -0.00205 -0.00205 0.00190 D42 -3.13811 -0.00012 0.00000 -0.00309 -0.00311 -3.14122 D43 -3.13926 -0.00004 0.00000 -0.00076 -0.00073 -3.13999 D44 0.00186 -0.00007 0.00000 -0.00179 -0.00178 0.00008 D45 -0.00056 0.00011 0.00000 0.00224 0.00221 0.00165 D46 3.14037 -0.00011 0.00000 -0.00295 -0.00298 3.13739 D47 3.14150 0.00014 0.00000 0.00327 0.00326 -3.13843 D48 -0.00076 -0.00007 0.00000 -0.00192 -0.00193 -0.00268 D49 3.11852 0.00083 0.00000 0.01960 0.01941 3.13793 D50 -0.01202 0.00021 0.00000 0.00549 0.00541 -0.00661 D51 0.01014 0.00006 0.00000 0.00088 0.00090 0.01104 D52 -3.12040 -0.00057 0.00000 -0.01323 -0.01309 -3.13349 D53 -3.11407 -0.00088 0.00000 -0.02313 -0.02320 -3.13727 D54 0.03661 -0.00068 0.00000 -0.01811 -0.01816 0.01845 D55 -0.00508 -0.00026 0.00000 -0.00528 -0.00527 -0.01035 D56 -3.13758 -0.00006 0.00000 -0.00025 -0.00024 -3.13782 D57 -0.00749 0.00006 0.00000 0.00166 0.00161 -0.00588 D58 3.13621 -0.00012 0.00000 -0.00262 -0.00264 3.13356 D59 3.12328 0.00065 0.00000 0.01533 0.01536 3.13863 D60 -0.01621 0.00046 0.00000 0.01106 0.01110 -0.00511 D61 -0.00026 -0.00002 0.00000 0.00005 0.00009 -0.00017 D62 3.14148 -0.00007 0.00000 -0.00142 -0.00139 3.14009 D63 3.13921 0.00017 0.00000 0.00436 0.00437 -3.13961 D64 -0.00224 0.00012 0.00000 0.00288 0.00289 0.00065 D65 0.00536 -0.00020 0.00000 -0.00451 -0.00448 0.00088 D66 -3.14088 -0.00003 0.00000 -0.00109 -0.00108 3.14122 D67 -3.13638 -0.00015 0.00000 -0.00303 -0.00300 -3.13938 D68 0.00057 0.00002 0.00000 0.00039 0.00040 0.00096 D69 -0.00264 0.00032 0.00000 0.00709 0.00710 0.00446 D70 3.12997 0.00011 0.00000 0.00208 0.00205 3.13201 D71 -3.13961 0.00017 0.00000 0.00371 0.00373 -3.13588 D72 -0.00701 -0.00005 0.00000 -0.00131 -0.00132 -0.00833 D73 -3.13253 -0.00181 0.00000 -0.04781 -0.04822 3.10243 D74 0.01186 -0.00155 0.00000 -0.04161 -0.04190 -0.03004 D75 0.00069 -0.00010 0.00000 -0.00005 -0.00013 0.00056 D76 -3.13810 0.00016 0.00000 0.00615 0.00619 -3.13191 D77 3.13387 0.00140 0.00000 0.03659 0.03575 -3.11356 D78 -0.00057 0.00075 0.00000 0.02130 0.02072 0.02015 D79 0.00055 -0.00035 0.00000 -0.01080 -0.01059 -0.01004 D80 -3.13390 -0.00101 0.00000 -0.02609 -0.02562 3.12367 D81 -0.00177 0.00049 0.00000 0.01094 0.01089 0.00912 D82 -3.14148 0.00014 0.00000 0.00274 0.00279 -3.13869 D83 3.13705 0.00023 0.00000 0.00478 0.00460 -3.14154 D84 -0.00267 -0.00012 0.00000 -0.00342 -0.00350 -0.00617 D85 0.00162 -0.00044 0.00000 -0.01105 -0.01093 -0.00931 D86 -3.13914 -0.00018 0.00000 -0.00416 -0.00404 3.14001 D87 3.14132 -0.00008 0.00000 -0.00280 -0.00281 3.13851 D88 0.00056 0.00017 0.00000 0.00410 0.00408 0.00464 D89 -0.00037 -0.00002 0.00000 0.00012 0.00023 -0.00014 D90 -3.14158 0.00039 0.00000 0.01050 0.01049 -3.13109 D91 3.14039 -0.00028 0.00000 -0.00677 -0.00666 3.13373 D92 -0.00082 0.00014 0.00000 0.00361 0.00360 0.00278 D93 -0.00070 0.00041 0.00000 0.01076 0.01063 0.00992 D94 3.13386 0.00103 0.00000 0.02566 0.02555 -3.12378 D95 3.14050 -0.00000 0.00000 0.00042 0.00040 3.14091 D96 -0.00812 0.00062 0.00000 0.01532 0.01532 0.00721 D97 -3.00903 -0.00149 0.00000 -0.02981 -0.02988 -3.03891 D98 -0.93293 -0.00082 0.00000 -0.02310 -0.02345 -0.95638 D99 1.20608 0.00122 0.00000 0.00063 0.00067 1.20675 D100 -0.92375 -0.00073 0.00000 0.00693 0.00711 -0.91663 D101 1.15235 -0.00005 0.00000 0.01363 0.01354 1.16589 D102 -2.99182 0.00199 0.00000 0.03737 0.03766 -2.95416 Item Value Threshold Converged? Maximum Force 0.038400 0.000450 NO RMS Force 0.004431 0.000300 NO Maximum Displacement 0.364546 0.001800 NO RMS Displacement 0.073957 0.001200 NO Predicted change in Energy=-1.079748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.034692 -0.073714 -0.016128 2 6 0 0.009729 -0.043257 1.796318 3 6 0 1.230477 -0.058181 2.477352 4 6 0 1.250077 -0.055310 3.867439 5 6 0 0.058566 -0.027676 4.587726 6 6 0 -1.157185 -0.004535 3.913753 7 6 0 -1.183787 -0.011261 2.522049 8 1 0 -2.134563 0.002937 2.005475 9 1 0 -2.087337 0.017366 4.469096 10 1 0 0.078772 -0.023935 5.671345 11 1 0 2.199197 -0.075035 4.389296 12 1 0 2.156787 -0.082777 1.917984 13 6 0 0.584408 1.561475 -0.600286 14 6 0 1.082760 1.724685 -1.896794 15 6 0 1.496353 2.975653 -2.337556 16 6 0 1.412695 4.081807 -1.495703 17 6 0 0.912220 3.930717 -0.208354 18 6 0 0.497519 2.678897 0.237504 19 1 0 0.117769 2.572192 1.245488 20 1 0 0.844526 4.787206 0.452511 21 1 0 1.737676 5.055992 -1.842689 22 1 0 1.887557 3.087000 -3.342044 23 1 0 1.151763 0.876921 -2.563664 24 6 0 -1.691559 -0.269262 -0.600362 25 6 0 -2.396445 0.762021 -1.233956 26 6 0 -3.691493 0.554071 -1.703336 27 6 0 -4.301089 -0.682668 -1.535599 28 6 0 -3.607253 -1.714603 -0.906718 29 6 0 -2.311680 -1.513475 -0.447726 30 1 0 -1.774539 -2.326876 0.025086 31 1 0 -4.074991 -2.684008 -0.782285 32 1 0 -5.309001 -0.846653 -1.898488 33 1 0 -4.224549 1.360207 -2.194239 34 1 0 -1.931459 1.729893 -1.370214 35 6 0 1.154351 -1.357010 -0.458273 36 6 0 1.137648 -1.865238 -1.900519 37 1 0 1.814058 -2.721053 -1.960633 38 1 0 0.157267 -2.205381 -2.268436 39 1 0 1.517223 -1.129597 -2.613188 40 1 0 0.953550 -2.154268 0.264318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.812873 0.000000 3 C 2.765426 1.397947 0.000000 4 C 4.069348 2.414156 1.390228 0.000000 5 C 4.604146 2.791879 2.414123 1.392579 0.000000 6 C 4.107228 2.417999 2.786944 2.408243 1.390261 7 C 2.816191 1.397208 2.415134 2.781314 2.410546 8 H 2.966213 2.154964 3.398514 3.863430 3.388034 9 H 4.962714 3.397808 3.870483 3.391991 2.149651 10 H 5.687861 3.875690 3.395466 2.151050 1.083813 11 H 4.908446 3.393864 2.143416 1.083306 2.150330 12 H 2.871265 2.150865 1.082380 2.150174 3.396041 13 C 1.821338 2.940941 3.537308 4.797674 5.451366 14 C 2.805279 4.232740 4.725842 6.035127 6.794759 15 C 4.101721 5.330364 5.697207 6.910090 7.684188 16 C 4.621298 5.460941 5.740895 6.775358 7.465229 17 C 4.103958 4.541549 4.819295 5.710923 6.276941 18 C 2.802750 3.174581 3.611889 4.606372 5.142242 19 H 2.932472 2.675006 3.110380 3.880788 4.234782 20 H 4.950151 5.082919 5.265616 5.939374 6.395376 21 H 5.705293 6.498500 6.713774 7.679109 8.367397 22 H 4.948226 6.302976 6.647502 7.890319 8.713649 23 H 2.939642 4.600044 5.127616 6.499061 7.290799 24 C 1.832897 2.947802 4.249138 5.353526 5.480653 25 C 2.844641 3.952304 5.253675 6.323716 6.367314 26 C 4.138265 5.128686 6.486816 7.471545 7.347029 27 C 4.634502 5.485770 6.862360 7.771862 7.545245 28 C 4.092607 4.814806 6.131826 7.009956 6.817101 29 C 2.786512 3.547705 4.818800 5.782127 5.760333 30 H 2.889940 3.396438 4.493407 5.391844 5.428101 31 H 4.928501 5.505243 6.757824 7.542303 7.278696 32 H 5.718021 6.525789 7.907871 8.768901 8.458869 33 H 4.994139 5.985262 7.320716 8.289701 8.140414 34 H 2.992039 4.115726 5.291390 6.382956 6.522753 35 C 1.759540 2.849436 3.211019 4.518337 5.331978 36 C 2.824359 4.272987 4.737069 6.046306 6.829230 37 H 3.735727 4.953875 5.208375 6.433559 7.295002 38 H 3.103534 4.606384 5.318340 6.592874 7.194380 39 H 3.171357 4.785019 5.209966 6.574494 7.429339 40 H 2.291649 2.773840 3.060684 4.180434 4.900535 6 7 8 9 10 6 C 0.000000 7 C 1.391974 0.000000 8 H 2.144026 1.082139 0.000000 9 H 1.083544 2.146674 2.464115 0.000000 10 H 2.148742 3.392975 4.282309 2.477728 0.000000 11 H 3.390636 3.864616 4.946732 4.288273 2.478399 12 H 3.869319 3.395504 4.293098 4.952856 4.290609 13 C 5.085478 3.917779 4.075762 5.934739 6.488647 14 C 6.462973 5.260886 5.342592 7.313618 7.832138 15 C 7.416310 6.302426 6.393944 8.241651 8.668884 16 C 7.250152 6.295814 6.440379 8.021767 8.366782 17 C 6.063037 5.233311 5.441634 6.796337 7.134757 18 C 4.842898 3.909334 4.149017 5.627753 6.083361 19 H 3.922330 3.161943 3.500236 4.667041 5.131238 20 H 6.240820 5.605562 5.846016 6.890584 7.139305 21 H 8.193033 7.298147 7.438815 8.936280 9.220538 22 H 8.454267 7.308896 7.367826 9.286352 9.705194 23 H 6.932903 5.666405 5.695684 7.790399 8.353335 24 C 4.553336 3.173933 2.657204 5.092955 6.521392 25 C 5.349980 4.021950 3.337470 5.759762 7.377507 26 C 6.187604 4.945914 4.059933 6.400022 8.302704 27 C 6.327672 5.160704 4.207505 6.437942 8.459146 28 C 5.671341 4.531115 3.687767 5.848866 7.727616 29 C 4.757337 3.514022 2.889476 5.154506 6.736172 30 H 4.571228 3.456282 3.078894 5.034137 6.373267 31 H 6.143773 5.140161 4.330882 6.230986 8.122750 32 H 7.192279 6.103803 5.102919 7.188307 9.327771 33 H 6.969850 5.776723 4.883423 7.125372 9.072035 34 H 5.614985 4.329013 3.797224 6.087248 7.529973 35 C 5.127085 4.019982 4.328564 6.056105 6.364446 36 C 6.521828 5.327795 5.427176 7.383544 7.864142 37 H 7.121529 6.035271 6.224287 8.003827 8.278451 38 H 6.692606 5.437034 5.328740 7.441316 8.234378 39 H 7.142771 5.909043 5.995850 8.029141 8.480867 40 H 4.732328 3.775981 4.149892 5.625223 5.877030 11 12 13 14 15 11 H 0.000000 12 H 2.471688 0.000000 13 C 5.493782 3.393763 0.000000 14 C 6.633276 4.355800 1.398543 0.000000 15 C 7.419651 5.282025 2.418605 1.389334 0.000000 16 C 7.247837 5.436056 2.799983 2.413660 1.392585 17 C 6.232234 4.709395 2.423712 2.783251 2.405590 18 C 5.264715 3.633735 1.399312 2.410032 2.777889 19 H 4.606917 3.414485 2.155501 3.394615 3.860243 20 H 6.401156 5.252274 3.403143 3.867172 3.389849 21 H 8.085671 6.381635 3.883972 3.395504 2.151963 22 H 8.358780 6.147184 3.397449 2.142976 1.083713 23 H 7.095561 4.692149 2.155309 1.080825 2.138818 24 C 6.330276 4.602892 2.920894 3.654231 4.869302 25 C 7.310373 5.601815 3.150579 3.670278 4.612155 26 C 8.498009 6.908105 4.529339 4.919477 5.760212 27 C 8.816310 7.347875 5.457021 5.908607 6.901941 28 C 8.028126 6.623138 5.328847 5.899591 7.077612 29 C 6.768596 5.254586 4.226810 4.909959 6.182624 30 H 6.317253 4.906563 4.590751 5.317230 6.663154 31 H 8.539170 7.272751 6.306128 6.876125 8.092620 32 H 9.823678 8.419439 6.497436 6.889585 7.817650 33 H 9.309530 7.727485 5.070233 5.328118 5.946337 34 H 7.313826 5.550836 2.636426 3.059873 3.773269 35 C 5.121922 2.876655 2.977005 3.401664 4.735044 36 C 6.625216 4.335525 3.706622 3.590345 4.873797 37 H 6.889945 4.703365 4.658608 4.505937 5.717995 38 H 7.282392 5.101925 4.141784 4.054636 5.351732 39 H 7.114208 4.694293 3.487661 2.974711 4.114545 40 H 4.784379 2.910921 3.832825 4.442227 5.777583 16 17 18 19 20 16 C 0.000000 17 C 1.389451 0.000000 18 C 2.410334 1.392055 0.000000 19 H 3.386725 2.142522 1.082418 0.000000 20 H 2.148474 1.083927 2.147465 2.462372 0.000000 21 H 1.083996 2.149110 3.393489 4.281378 2.477479 22 H 2.150374 3.388680 3.861595 4.943948 4.286870 23 H 3.388204 3.864005 3.394362 4.295663 4.947932 24 C 5.419394 4.957132 3.766394 3.841183 5.753966 25 C 5.059550 4.694652 3.770230 3.968077 5.436007 26 C 6.208122 5.901770 5.082280 5.222916 6.568301 27 C 7.439701 7.086853 6.121328 6.152631 7.768491 28 C 7.690589 7.265190 6.120559 6.073251 7.996208 29 C 6.802677 6.331671 5.092850 5.045975 7.104269 30 H 7.317273 6.814003 5.501376 5.391760 7.592915 31 H 8.740705 8.303990 7.120995 7.022730 9.030249 32 H 8.344648 8.023927 7.120929 7.143032 8.667955 33 H 6.298697 6.077635 5.472681 5.670657 6.666717 34 H 4.090307 3.778896 3.063544 3.427929 4.513931 35 C 5.542900 5.299165 4.147780 4.406351 6.219076 36 C 5.967150 6.042130 5.062615 5.534284 7.062413 37 H 6.830532 6.937568 5.977002 6.416779 7.945893 38 H 6.457705 6.516563 5.500153 5.930803 7.534729 39 H 5.330894 5.635248 4.865271 5.527303 6.697729 40 H 6.495931 6.103455 4.854705 4.899045 6.944880 21 22 23 24 25 21 H 0.000000 22 H 2.479407 0.000000 23 H 4.281091 2.455956 0.000000 24 C 6.454561 5.620621 3.640436 0.000000 25 C 5.991635 5.310577 3.790924 1.400661 0.000000 26 C 7.054261 6.342468 4.929658 2.427790 1.393094 27 C 8.336259 7.468131 5.763925 2.802717 2.409520 28 C 8.676708 7.692798 5.666542 2.419245 2.776114 29 C 7.842264 6.868409 4.710268 1.398540 2.408989 30 H 8.386357 7.352453 5.052641 2.152173 3.393117 31 H 9.737513 8.683828 6.570577 3.397770 3.859617 32 H 9.192387 8.327540 6.719720 3.886437 3.392995 33 H 7.023570 6.454231 5.410616 3.407587 2.149868 34 H 4.974808 4.507186 3.414402 2.155654 1.082384 35 C 6.586613 5.348173 3.069711 3.050015 4.207153 36 C 6.947432 5.212008 2.821240 3.498852 4.453831 37 H 7.778315 5.970526 3.707789 4.488984 5.512550 38 H 7.443554 5.670611 3.252194 3.154234 4.049330 39 H 6.237289 4.295121 2.040129 3.884318 4.560405 40 H 7.552627 6.430327 4.150286 3.361179 4.687434 26 27 28 29 30 26 C 0.000000 27 C 1.388980 0.000000 28 C 2.405946 1.393481 0.000000 29 C 2.784814 2.414842 1.389114 0.000000 30 H 3.868076 3.394498 2.145223 1.083371 0.000000 31 H 3.388297 2.150341 1.083517 2.142742 2.464035 32 H 2.148590 1.083727 2.152414 3.396071 4.287612 33 H 1.083970 2.147791 3.390165 3.868776 4.952023 34 H 2.142720 3.385698 3.858454 3.393375 4.292886 35 C 5.355802 5.601535 4.796025 3.469577 3.122927 36 C 5.404863 5.577769 4.850198 3.759283 3.521633 37 H 6.411220 6.459930 5.613760 4.557285 4.120253 38 H 4.769368 4.767877 4.033207 3.144745 3.001146 39 H 5.549170 5.934113 5.432727 4.415550 4.385164 40 H 5.725660 5.746002 4.729224 3.402844 2.743993 31 32 33 34 35 31 H 0.000000 32 H 2.478823 0.000000 33 H 4.286217 2.476638 0.000000 34 H 4.941955 4.280824 2.464537 0.000000 35 C 5.404806 6.641506 6.271316 4.459017 0.000000 36 C 5.393741 6.526623 6.264417 4.756639 1.529264 37 H 6.005895 7.365813 7.292190 5.847087 2.133756 38 H 4.511068 5.644740 5.649711 4.544883 2.233965 39 H 6.086152 6.869365 6.272366 4.649201 2.197055 40 H 5.163548 6.753305 6.723745 5.107023 1.094568 36 37 38 39 40 36 C 0.000000 37 H 1.092503 0.000000 38 H 1.101002 1.762276 0.000000 39 H 1.092311 1.745472 1.767949 0.000000 40 H 2.191792 2.451965 2.655470 3.106078 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.034209 -0.003679 0.702954 2 6 0 -1.738686 -0.257311 0.139982 3 6 0 -2.750236 0.516514 0.716365 4 6 0 -4.071574 0.336028 0.323651 5 6 0 -4.393692 -0.606250 -0.649813 6 6 0 -3.389330 -1.371897 -1.231075 7 6 0 -2.064832 -1.198846 -0.839473 8 1 0 -1.289786 -1.801749 -1.294266 9 1 0 -3.634173 -2.106279 -1.989231 10 1 0 -5.425011 -0.742372 -0.953956 11 1 0 -4.851792 0.933241 0.779884 12 1 0 -2.500759 1.246867 1.475241 13 6 0 0.551553 1.584418 0.030567 14 6 0 1.649433 2.237801 0.599488 15 6 0 2.093830 3.446859 0.078967 16 6 0 1.455386 4.017769 -1.019097 17 6 0 0.368271 3.372369 -1.595476 18 6 0 -0.080720 2.161215 -1.076506 19 1 0 -0.934148 1.672476 -1.528639 20 1 0 -0.133740 3.811041 -2.450139 21 1 0 1.804136 4.961934 -1.421555 22 1 0 2.941082 3.946510 0.533880 23 1 0 2.157790 1.806841 1.450387 24 6 0 1.011512 -1.298455 -0.064856 25 6 0 1.946457 -1.017643 -1.069283 26 6 0 2.753000 -2.026144 -1.591897 27 6 0 2.627379 -3.328275 -1.125057 28 6 0 1.700122 -3.616830 -0.125697 29 6 0 0.902431 -2.611110 0.405201 30 1 0 0.196127 -2.842359 1.193459 31 1 0 1.605308 -4.629222 0.248577 32 1 0 3.252547 -4.114966 -1.530947 33 1 0 3.474330 -1.794318 -2.367093 34 1 0 2.053103 -0.006603 -1.440739 35 6 0 -0.105330 -0.004227 2.461056 36 6 0 1.203563 -0.157047 3.237002 37 1 0 0.954946 -0.241282 4.297501 38 1 0 1.804010 -1.042659 2.977463 39 1 0 1.853361 0.716397 3.147555 40 1 0 -0.825419 -0.791957 2.704019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2970289 0.2902520 0.1994785 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1715.6524135892 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.07D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.21D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.968175 0.003790 0.016685 0.249689 Ang= 28.99 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.10234177 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0036 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 15 0.024321086 -0.027205988 -0.007413964 2 6 -0.004514001 0.002139008 0.000917250 3 6 0.001103482 -0.000034516 0.001946606 4 6 -0.000579716 -0.000315761 0.000195559 5 6 0.000761179 -0.000159855 -0.000041444 6 6 -0.000372304 -0.000111582 -0.000712782 7 6 0.000879223 0.000725834 0.001546742 8 1 -0.000025555 0.000171034 -0.000036732 9 1 -0.000040188 -0.000079568 -0.000045906 10 1 0.000040371 0.000089319 -0.000057580 11 1 0.000162448 0.000116690 0.000084782 12 1 -0.000523198 -0.000299583 -0.000640937 13 6 -0.004868452 0.005376061 0.000656919 14 6 0.000345493 0.000855024 0.000193505 15 6 0.000302180 -0.000020630 -0.000276857 16 6 0.000092054 -0.000104062 -0.000199176 17 6 0.000150988 0.000036357 0.000291631 18 6 0.000948794 -0.000335109 -0.001465712 19 1 -0.000317991 0.000113884 0.000008318 20 1 0.000015716 -0.000293304 0.000047558 21 1 -0.000098350 -0.000306373 0.000006423 22 1 -0.000162216 -0.000036754 0.000013710 23 1 0.000229133 0.000217674 0.000019364 24 6 -0.008508727 0.010941727 0.001662482 25 6 -0.000658350 -0.001980069 -0.000822498 26 6 0.001085469 0.000551695 0.000307363 27 6 0.000255298 -0.000961834 0.000287137 28 6 -0.000286065 -0.000666357 -0.000084824 29 6 -0.000269633 0.000423534 -0.001464991 30 1 0.000687767 -0.000458360 0.000069766 31 1 -0.000177765 -0.000119963 0.000166253 32 1 0.000120078 -0.000165096 0.000061417 33 1 0.000299864 0.000064876 0.000014797 34 1 -0.000119706 0.000239069 0.000361997 35 6 -0.019042363 0.012563565 0.002086549 36 6 0.003392250 -0.000414700 0.004980737 37 1 0.000286578 -0.000694000 -0.001746334 38 1 0.000148764 0.000130653 -0.000754778 39 1 0.000249643 -0.000258833 -0.000688319 40 1 0.004686722 0.000266288 0.000525970 ------------------------------------------------------------------- Cartesian Forces: Max 0.027205988 RMS 0.004355691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016103605 RMS 0.001714497 Search for a local minimum. Step number 2 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.32D-02 DEPred=-1.08D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1135D+00 Trust test= 1.22D+00 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00636 0.01030 0.01055 0.01079 Eigenvalues --- 0.01676 0.01701 0.01753 0.01998 0.02108 Eigenvalues --- 0.02115 0.02159 0.02167 0.02173 0.02179 Eigenvalues --- 0.02194 0.02199 0.02205 0.02210 0.02214 Eigenvalues --- 0.02215 0.02219 0.02224 0.02224 0.02235 Eigenvalues --- 0.02241 0.02312 0.02332 0.02362 0.02373 Eigenvalues --- 0.02383 0.02399 0.02405 0.05805 0.06265 Eigenvalues --- 0.06473 0.07224 0.07377 0.11839 0.15079 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16091 0.16479 0.17149 0.19833 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22091 0.23433 0.23473 0.23479 0.24274 Eigenvalues --- 0.24823 0.24998 0.25080 0.25392 0.25472 Eigenvalues --- 0.25656 0.29221 0.34446 0.34691 0.34951 Eigenvalues --- 0.35015 0.35569 0.35588 0.35640 0.35645 Eigenvalues --- 0.35669 0.35672 0.35674 0.35687 0.35747 Eigenvalues --- 0.35753 0.35758 0.35782 0.35812 0.35853 Eigenvalues --- 0.36018 0.42163 0.42214 0.42516 0.42618 Eigenvalues --- 0.43635 0.44328 0.46059 0.46173 0.46468 Eigenvalues --- 0.46574 0.47127 0.47257 0.47535 0.47709 Eigenvalues --- 0.47942 0.49017 0.49491 0.53038 RFO step: Lambda=-3.92219409D-03 EMin= 3.40607679D-03 Quartic linear search produced a step of 0.48265. Iteration 1 RMS(Cart)= 0.08374706 RMS(Int)= 0.00227849 Iteration 2 RMS(Cart)= 0.00420748 RMS(Int)= 0.00091600 Iteration 3 RMS(Cart)= 0.00001043 RMS(Int)= 0.00091596 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00091596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42583 0.00323 0.00260 0.01663 0.01922 3.44506 R2 3.44183 0.00415 0.01189 0.01534 0.02723 3.46906 R3 3.46367 0.00611 0.02429 0.01772 0.04201 3.50569 R4 3.32505 -0.01610 -0.07390 -0.04845 -0.12235 3.20270 R5 2.64174 0.00117 -0.00333 0.00595 0.00263 2.64437 R6 2.64034 -0.00007 -0.00001 -0.00017 -0.00017 2.64017 R7 2.62715 -0.00012 0.00242 -0.00186 0.00056 2.62771 R8 2.04540 -0.00011 -0.00092 0.00016 -0.00076 2.04464 R9 2.63159 -0.00064 -0.00044 -0.00175 -0.00219 2.62940 R10 2.04715 0.00018 0.00055 0.00037 0.00092 2.04808 R11 2.62721 0.00040 0.00017 0.00105 0.00122 2.62843 R12 2.04811 -0.00006 0.00078 -0.00074 0.00004 2.04815 R13 2.63045 -0.00046 0.00087 -0.00202 -0.00115 2.62930 R14 2.04760 0.00001 0.00078 -0.00047 0.00031 2.04791 R15 2.04495 0.00004 0.00016 0.00007 0.00023 2.04517 R16 2.64286 0.00052 0.00675 -0.00271 0.00405 2.64691 R17 2.64432 -0.00104 0.00884 -0.00889 -0.00003 2.64428 R18 2.62546 -0.00031 0.01474 -0.01017 0.00457 2.63003 R19 2.04246 -0.00017 0.00090 -0.00127 -0.00037 2.04209 R20 2.63160 -0.00049 0.01143 -0.00864 0.00279 2.63439 R21 2.04792 -0.00008 0.00177 -0.00147 0.00030 2.04822 R22 2.62568 0.00002 0.00993 -0.00620 0.00372 2.62940 R23 2.04846 -0.00031 0.00174 -0.00239 -0.00065 2.04781 R24 2.63060 -0.00021 0.01572 -0.01060 0.00511 2.63572 R25 2.04833 -0.00020 0.00199 -0.00212 -0.00014 2.04819 R26 2.04547 0.00011 0.00112 -0.00029 0.00083 2.04630 R27 2.64686 -0.00150 0.00364 -0.00719 -0.00352 2.64335 R28 2.64286 0.00036 -0.00271 0.00280 0.00013 2.64299 R29 2.63257 -0.00082 0.00282 -0.00436 -0.00155 2.63102 R30 2.04541 0.00012 0.00030 0.00028 0.00058 2.04599 R31 2.62479 0.00112 -0.00050 0.00382 0.00329 2.62808 R32 2.04841 -0.00011 0.00125 -0.00125 0.00000 2.04841 R33 2.63330 -0.00074 0.00081 -0.00266 -0.00189 2.63141 R34 2.04795 -0.00011 0.00073 -0.00092 -0.00019 2.04776 R35 2.62504 -0.00045 0.00226 -0.00275 -0.00048 2.62456 R36 2.04755 0.00020 0.00078 0.00031 0.00109 2.04864 R37 2.04727 0.00072 -0.00021 0.00305 0.00284 2.05012 R38 2.88989 -0.00132 -0.00263 -0.00476 -0.00739 2.88250 R39 2.06843 -0.00071 0.00118 -0.00376 -0.00257 2.06586 R40 2.06453 0.00082 0.00136 0.00252 0.00388 2.06841 R41 2.08059 0.00008 0.01021 -0.00639 0.00382 2.08441 R42 2.06417 0.00036 0.00338 -0.00072 0.00266 2.06683 A1 1.88570 0.00043 -0.00609 -0.01309 -0.02256 1.86314 A2 1.88336 -0.00228 -0.01756 -0.02172 -0.04288 1.84048 A3 1.84652 -0.00055 -0.00521 0.01630 0.01199 1.85850 A4 1.85231 -0.00485 -0.03479 -0.03162 -0.06945 1.78286 A5 1.96291 0.00108 0.00337 0.02032 0.02513 1.98803 A6 2.02796 0.00587 0.05840 0.02608 0.08552 2.11348 A7 2.06559 -0.00082 -0.00703 0.00007 -0.00698 2.05861 A8 2.13110 0.00178 0.00942 0.00373 0.01313 2.14423 A9 2.08649 -0.00096 -0.00238 -0.00379 -0.00616 2.08033 A10 2.09371 0.00057 0.00034 0.00361 0.00393 2.09764 A11 2.08956 -0.00112 -0.01018 -0.00169 -0.01191 2.07765 A12 2.09986 0.00055 0.00983 -0.00188 0.00790 2.10776 A13 2.10036 -0.00016 0.00214 -0.00266 -0.00051 2.09985 A14 2.08747 0.00008 -0.00089 0.00117 0.00028 2.08775 A15 2.09535 0.00008 -0.00125 0.00149 0.00023 2.09558 A16 2.09186 -0.00005 -0.00241 0.00104 -0.00138 2.09048 A17 2.09585 -0.00002 0.00172 -0.00127 0.00045 2.09630 A18 2.09548 0.00006 0.00069 0.00023 0.00092 2.09640 A19 2.09592 0.00018 -0.00074 0.00132 0.00058 2.09650 A20 2.09735 -0.00003 -0.00042 0.00049 0.00007 2.09742 A21 2.08992 -0.00015 0.00116 -0.00181 -0.00064 2.08927 A22 2.09798 0.00042 0.00303 0.00045 0.00348 2.10146 A23 2.09771 -0.00023 -0.00301 0.00075 -0.00226 2.09545 A24 2.08748 -0.00019 -0.00003 -0.00119 -0.00122 2.08626 A25 2.10558 -0.00010 -0.00404 0.00240 -0.00173 2.10385 A26 2.10153 0.00091 0.00941 -0.00107 0.00825 2.10978 A27 2.07598 -0.00080 -0.00518 -0.00121 -0.00643 2.06955 A28 2.10048 0.00069 0.00317 0.00223 0.00541 2.10588 A29 2.09809 -0.00014 -0.00703 0.00487 -0.00219 2.09591 A30 2.08461 -0.00055 0.00389 -0.00708 -0.00322 2.08139 A31 2.10081 -0.00031 0.00164 -0.00309 -0.00144 2.09936 A32 2.08752 0.00010 0.00005 0.00039 0.00044 2.08795 A33 2.09486 0.00021 -0.00169 0.00270 0.00101 2.09587 A34 2.08905 -0.00013 -0.00387 0.00194 -0.00193 2.08712 A35 2.09709 -0.00003 0.00222 -0.00200 0.00022 2.09731 A36 2.09704 0.00016 0.00165 0.00007 0.00172 2.09876 A37 2.09652 0.00008 -0.00043 0.00065 0.00022 2.09675 A38 2.09609 0.00017 -0.00135 0.00270 0.00135 2.09743 A39 2.09057 -0.00025 0.00179 -0.00335 -0.00157 2.08900 A40 2.10348 0.00048 0.00467 -0.00047 0.00421 2.10769 A41 2.09510 -0.00017 -0.00428 0.00237 -0.00192 2.09317 A42 2.08452 -0.00031 -0.00041 -0.00184 -0.00226 2.08227 A43 2.14077 0.00365 0.01637 0.00987 0.02584 2.16661 A44 2.06887 -0.00359 -0.00752 -0.01541 -0.02323 2.04564 A45 2.07289 -0.00009 -0.00916 0.00529 -0.00403 2.06886 A46 2.10638 -0.00028 0.00721 -0.00726 -0.00001 2.10637 A47 2.09340 0.00016 -0.00469 0.00464 -0.00010 2.09330 A48 2.08337 0.00012 -0.00254 0.00273 0.00014 2.08351 A49 2.09464 0.00037 -0.00126 0.00346 0.00218 2.09682 A50 2.09293 -0.00047 0.00248 -0.00566 -0.00318 2.08975 A51 2.09560 0.00010 -0.00123 0.00225 0.00102 2.09662 A52 2.08904 0.00008 -0.00414 0.00397 -0.00021 2.08882 A53 2.09725 0.00014 0.00167 -0.00004 0.00165 2.09890 A54 2.09688 -0.00022 0.00246 -0.00392 -0.00144 2.09543 A55 2.10167 -0.00104 0.00300 -0.00849 -0.00548 2.09618 A56 2.09375 0.00048 -0.00201 0.00435 0.00233 2.09607 A57 2.08772 0.00055 -0.00101 0.00419 0.00317 2.09089 A58 2.10168 0.00095 0.00431 0.00310 0.00746 2.10914 A59 2.08949 -0.00076 -0.00988 0.00176 -0.00818 2.08131 A60 2.09199 -0.00019 0.00557 -0.00483 0.00070 2.09268 A61 2.06283 0.00676 0.00071 0.06190 0.05800 2.12083 A62 1.82204 -0.00011 0.00223 0.05583 0.05247 1.87450 A63 1.95900 -0.00177 0.01676 0.01781 0.02809 1.98709 A64 1.88122 0.00224 -0.00708 0.02865 0.02144 1.90266 A65 2.01257 0.00046 0.02782 -0.01800 0.00958 2.02216 A66 1.96893 0.00024 0.00166 -0.00137 0.00009 1.96903 A67 1.86598 -0.00108 -0.00742 -0.00015 -0.00772 1.85825 A68 1.85097 -0.00131 -0.00904 -0.00259 -0.01171 1.83926 A69 1.87493 -0.00077 -0.00861 -0.00525 -0.01412 1.86081 D1 -1.27390 -0.00320 -0.03279 -0.04875 -0.08144 -1.35535 D2 1.87239 -0.00310 -0.02689 -0.05327 -0.08007 1.79233 D3 3.01348 0.00338 0.02195 0.00563 0.02706 3.04054 D4 -0.12341 0.00349 0.02785 0.00110 0.02844 -0.09497 D5 0.83189 -0.00201 -0.03498 -0.02281 -0.05738 0.77452 D6 -2.30500 -0.00191 -0.02908 -0.02734 -0.05600 -2.36100 D7 2.80407 0.00141 0.00312 0.02168 0.02389 2.82797 D8 -0.35244 0.00180 0.01190 0.03090 0.04200 -0.31045 D9 -1.46287 -0.00344 -0.04037 -0.02541 -0.06461 -1.52749 D10 1.66379 -0.00305 -0.03159 -0.01619 -0.04651 1.61728 D11 0.77262 0.00120 0.01138 -0.00164 0.00932 0.78194 D12 -2.38390 0.00159 0.02016 0.00758 0.02743 -2.35647 D13 1.91060 -0.00147 -0.00935 -0.05012 -0.05733 1.85328 D14 -1.27062 -0.00225 -0.03251 -0.05764 -0.08826 -1.35888 D15 -0.10722 0.00153 0.02716 -0.00897 0.01567 -0.09155 D16 2.99473 0.00075 0.00400 -0.01648 -0.01525 2.97948 D17 -2.30362 -0.00012 0.00813 -0.02863 -0.01974 -2.32336 D18 0.79833 -0.00090 -0.01503 -0.03614 -0.05067 0.74767 D19 2.88213 0.00055 -0.00107 0.06178 0.06280 2.94493 D20 0.69142 -0.00172 -0.02544 -0.05215 -0.07773 0.61369 D21 -1.34626 0.00131 -0.00983 0.06691 0.05672 -1.28955 D22 2.74621 -0.00095 -0.03420 -0.04702 -0.08381 2.66240 D23 0.79313 0.00028 -0.00926 0.06167 0.05402 0.84716 D24 -1.39758 -0.00198 -0.03363 -0.05226 -0.08650 -1.48408 D25 -3.12528 0.00021 0.00783 -0.00136 0.00636 -3.11892 D26 0.00478 -0.00002 -0.00238 0.00294 0.00062 0.00540 D27 0.01174 0.00011 0.00204 0.00307 0.00509 0.01683 D28 -3.14139 -0.00012 -0.00817 0.00737 -0.00065 3.14114 D29 3.12838 -0.00023 -0.00753 0.00029 -0.00725 3.12113 D30 -0.00733 -0.00018 -0.00502 -0.00149 -0.00653 -0.01385 D31 -0.00845 -0.00012 -0.00159 -0.00430 -0.00586 -0.01431 D32 3.13903 -0.00007 0.00093 -0.00608 -0.00514 3.13389 D33 -0.00827 -0.00005 -0.00199 0.00047 -0.00156 -0.00984 D34 3.13299 -0.00003 -0.00309 0.00403 0.00089 3.13388 D35 -3.13826 0.00019 0.00817 -0.00387 0.00441 -3.13385 D36 0.00300 0.00022 0.00707 -0.00031 0.00686 0.00986 D37 0.00142 -0.00000 0.00145 -0.00279 -0.00131 0.00011 D38 -3.13988 0.00004 0.00081 0.00097 0.00179 -3.13809 D39 -3.13984 -0.00003 0.00256 -0.00636 -0.00377 3.13957 D40 0.00205 0.00001 0.00192 -0.00261 -0.00068 0.00137 D41 0.00190 -0.00000 -0.00099 0.00153 0.00054 0.00244 D42 -3.14122 -0.00000 -0.00150 0.00241 0.00091 -3.14031 D43 -3.13999 -0.00005 -0.00035 -0.00223 -0.00256 3.14064 D44 0.00008 -0.00005 -0.00086 -0.00134 -0.00219 -0.00211 D45 0.00165 0.00007 0.00107 0.00205 0.00311 0.00475 D46 3.13739 0.00002 -0.00144 0.00382 0.00238 3.13977 D47 -3.13843 0.00007 0.00157 0.00116 0.00274 -3.13569 D48 -0.00268 0.00002 -0.00093 0.00294 0.00201 -0.00067 D49 3.13793 0.00033 0.00937 0.00363 0.01284 -3.13242 D50 -0.00661 0.00022 0.00261 0.00925 0.01176 0.00515 D51 0.01104 -0.00007 0.00044 -0.00545 -0.00498 0.00606 D52 -3.13349 -0.00018 -0.00632 0.00016 -0.00606 -3.13955 D53 -3.13727 -0.00039 -0.01120 -0.00417 -0.01543 3.13048 D54 0.01845 -0.00040 -0.00877 -0.00887 -0.01769 0.00076 D55 -0.01035 -0.00001 -0.00255 0.00493 0.00236 -0.00799 D56 -3.13782 -0.00002 -0.00011 0.00022 0.00011 -3.13771 D57 -0.00588 0.00008 0.00078 0.00340 0.00415 -0.00173 D58 3.13356 0.00006 -0.00128 0.00586 0.00457 3.13814 D59 3.13863 0.00019 0.00741 -0.00219 0.00522 -3.13934 D60 -0.00511 0.00017 0.00536 0.00027 0.00564 0.00053 D61 -0.00017 -0.00002 0.00004 -0.00071 -0.00064 -0.00082 D62 3.14009 -0.00002 -0.00067 -0.00009 -0.00074 3.13935 D63 -3.13961 -0.00000 0.00211 -0.00317 -0.00107 -3.14067 D64 0.00065 -0.00001 0.00139 -0.00256 -0.00116 -0.00051 D65 0.00088 -0.00006 -0.00216 0.00016 -0.00198 -0.00109 D66 3.14122 -0.00003 -0.00052 -0.00112 -0.00164 3.13958 D67 -3.13938 -0.00006 -0.00145 -0.00046 -0.00188 -3.14126 D68 0.00096 -0.00002 0.00019 -0.00174 -0.00155 -0.00058 D69 0.00446 0.00008 0.00342 -0.00229 0.00113 0.00559 D70 3.13201 0.00009 0.00099 0.00242 0.00337 3.13538 D71 -3.13588 0.00005 0.00180 -0.00102 0.00079 -3.13509 D72 -0.00833 0.00005 -0.00064 0.00369 0.00304 -0.00529 D73 3.10243 -0.00063 -0.02328 0.00656 -0.01730 3.08513 D74 -0.03004 -0.00076 -0.02023 -0.00730 -0.02797 -0.05801 D75 0.00056 0.00022 -0.00006 0.01453 0.01441 0.01497 D76 -3.13191 0.00009 0.00299 0.00068 0.00375 -3.12817 D77 -3.11356 0.00042 0.01725 0.00060 0.01698 -3.09659 D78 0.02015 0.00029 0.01000 0.00507 0.01440 0.03455 D79 -0.01004 -0.00023 -0.00511 -0.00648 -0.01143 -0.02147 D80 3.12367 -0.00037 -0.01236 -0.00201 -0.01400 3.10967 D81 0.00912 -0.00011 0.00526 -0.01550 -0.01036 -0.00123 D82 -3.13869 -0.00004 0.00135 -0.00552 -0.00416 3.14034 D83 -3.14154 0.00002 0.00222 -0.00172 0.00025 -3.14129 D84 -0.00617 0.00008 -0.00169 0.00826 0.00645 0.00028 D85 -0.00931 -0.00000 -0.00528 0.00810 0.00293 -0.00638 D86 3.14001 0.00004 -0.00195 0.00530 0.00346 -3.13972 D87 3.13851 -0.00007 -0.00136 -0.00187 -0.00328 3.13523 D88 0.00464 -0.00003 0.00197 -0.00467 -0.00275 0.00189 D89 -0.00014 0.00000 0.00011 -0.00010 0.00011 -0.00004 D90 -3.13109 0.00003 0.00506 -0.00623 -0.00121 -3.13230 D91 3.13373 -0.00004 -0.00321 0.00271 -0.00041 3.13332 D92 0.00278 -0.00002 0.00174 -0.00342 -0.00172 0.00106 D93 0.00992 0.00012 0.00513 -0.00070 0.00428 0.01420 D94 -3.12378 0.00025 0.01233 -0.00521 0.00691 -3.11686 D95 3.14091 0.00009 0.00019 0.00540 0.00559 -3.13669 D96 0.00721 0.00023 0.00740 0.00090 0.00822 0.01542 D97 -3.03891 -0.00195 -0.01442 -0.04783 -0.06265 -3.10155 D98 -0.95638 -0.00142 -0.01132 -0.03871 -0.05043 -1.00682 D99 1.20675 -0.00190 0.00032 -0.06198 -0.06196 1.14479 D100 -0.91663 0.00181 0.00343 0.09583 0.09960 -0.81704 D101 1.16589 0.00234 0.00654 0.10494 0.11181 1.27770 D102 -2.95416 0.00186 0.01818 0.08167 0.10028 -2.85388 Item Value Threshold Converged? Maximum Force 0.016104 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.429416 0.001800 NO RMS Displacement 0.083792 0.001200 NO Predicted change in Energy=-4.386943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.068250 -0.153541 -0.045170 2 6 0 0.012303 -0.079534 1.775515 3 6 0 1.225532 -0.124698 2.471348 4 6 0 1.235566 -0.098648 3.861594 5 6 0 0.041492 -0.015754 4.571076 6 6 0 -1.167096 0.041112 3.885000 7 6 0 -1.182377 0.012278 2.494019 8 1 0 -2.128271 0.055340 1.969885 9 1 0 -2.100840 0.106970 4.431079 10 1 0 0.053347 0.007605 5.654591 11 1 0 2.180114 -0.141319 4.391331 12 1 0 2.149212 -0.196223 1.912447 13 6 0 0.561354 1.516059 -0.627630 14 6 0 1.054584 1.700181 -1.925605 15 6 0 1.439340 2.963080 -2.366084 16 6 0 1.336248 4.064923 -1.518314 17 6 0 0.844889 3.895021 -0.227675 18 6 0 0.457149 2.629802 0.213049 19 1 0 0.082067 2.511926 1.222006 20 1 0 0.762420 4.744733 0.440104 21 1 0 1.638329 5.047036 -1.862564 22 1 0 1.821784 3.086005 -3.372764 23 1 0 1.143516 0.857296 -2.595971 24 6 0 -1.702269 -0.250214 -0.590534 25 6 0 -2.402305 0.809891 -1.175998 26 6 0 -3.710707 0.638260 -1.619911 27 6 0 -4.337228 -0.596107 -1.486094 28 6 0 -3.647037 -1.661152 -0.913102 29 6 0 -2.339288 -1.490216 -0.477786 30 1 0 -1.796810 -2.328170 -0.052924 31 1 0 -4.125949 -2.628601 -0.813367 32 1 0 -5.354920 -0.732317 -1.832505 33 1 0 -4.239179 1.470656 -2.070275 34 1 0 -1.926577 1.776222 -1.286025 35 6 0 1.174548 -1.374237 -0.443086 36 6 0 1.301399 -1.901527 -1.868769 37 1 0 2.041296 -2.707937 -1.886232 38 1 0 0.379654 -2.313154 -2.313305 39 1 0 1.676461 -1.148493 -2.567688 40 1 0 1.080709 -2.159292 0.311884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.823046 0.000000 3 C 2.770017 1.399338 0.000000 4 C 4.077799 2.418360 1.390527 0.000000 5 C 4.618379 2.796441 2.413022 1.391419 0.000000 6 C 4.124343 2.419807 2.783985 2.406837 1.390905 7 C 2.835320 1.397118 2.411908 2.780111 2.410976 8 H 2.988106 2.153608 3.395861 3.862340 3.388084 9 H 4.980926 3.398850 3.867683 3.390899 2.150406 10 H 5.702058 3.880272 3.394784 2.150295 1.083832 11 H 4.913518 3.397899 2.144257 1.083796 2.149833 12 H 2.857357 2.144469 1.081976 2.154865 3.397552 13 C 1.835750 2.936406 3.568877 4.818193 5.444562 14 C 2.818720 4.236983 4.763675 6.063021 6.795414 15 C 4.120663 5.333552 5.742894 6.942599 7.677996 16 C 4.644719 5.456983 5.786413 6.803593 7.443721 17 C 4.126419 4.528030 4.856722 5.729236 6.242405 18 C 2.822218 3.159064 3.643843 4.621932 5.115089 19 H 2.951379 2.650830 3.133712 3.887555 4.196079 20 H 4.970961 5.061576 5.296393 5.948849 6.344045 21 H 5.728357 6.493173 6.760179 7.707546 8.341070 22 H 4.964114 6.308695 6.694608 7.926008 8.711770 23 H 2.946960 4.611635 5.162243 6.528587 7.303645 24 C 1.855129 2.926957 4.238266 5.336225 5.453246 25 C 2.882813 3.915716 5.228555 6.279879 6.299419 26 C 4.169805 5.089690 6.456544 7.419943 7.268772 27 C 4.656217 5.461077 6.843089 7.739591 7.496619 28 C 4.102384 4.808425 6.128387 7.005637 6.810931 29 C 2.787488 3.549277 4.823895 5.791913 5.773486 30 H 2.864877 3.416496 4.512404 5.430426 5.487075 31 H 4.930249 5.506831 6.759973 7.549952 7.292925 32 H 5.739366 6.500079 7.886362 8.732629 8.404795 33 H 5.029215 5.938711 7.282483 8.223297 8.039968 34 H 3.040237 4.071377 5.259956 6.325525 6.433514 35 C 1.694796 2.819443 3.171415 4.490114 5.317058 36 C 2.810983 4.273433 4.690362 6.007643 6.827525 37 H 3.715825 4.943046 5.130994 6.363576 7.276255 38 H 3.147275 4.673591 5.328954 6.615588 7.265473 39 H 3.152677 4.772369 5.161723 6.529337 7.410680 40 H 2.274994 2.758460 2.970494 4.107393 4.880106 6 7 8 9 10 6 C 0.000000 7 C 1.391364 0.000000 8 H 2.142831 1.082259 0.000000 9 H 1.083706 2.145867 2.461889 0.000000 10 H 2.149897 3.393561 4.282382 2.479390 0.000000 11 H 3.390202 3.863901 4.946135 4.288333 2.478133 12 H 3.865901 3.388390 4.285259 4.949584 4.293931 13 C 5.052410 3.879001 4.014333 5.887559 6.480726 14 C 6.438285 5.233172 5.292534 7.273408 7.831135 15 C 7.376141 6.261089 6.323245 8.178733 8.659506 16 C 7.187043 6.234278 6.344067 7.929328 8.340158 17 C 5.984546 5.156851 5.330300 6.688097 7.095040 18 C 4.777312 3.839570 4.049534 5.540737 6.053871 19 H 3.841467 3.076536 3.388176 4.565857 5.091195 20 H 6.141205 5.513342 5.717232 6.755368 7.080540 21 H 8.121833 7.230836 7.334301 8.831511 9.187799 22 H 8.419021 7.272683 7.302860 9.228304 9.700364 23 H 6.928785 5.659666 5.674043 7.776135 8.365537 24 C 4.516823 3.139053 2.613539 5.050053 6.492322 25 C 5.265972 3.948852 3.246694 5.659001 7.302796 26 C 6.093487 4.869160 3.966174 6.283982 8.214877 27 C 6.269325 5.115126 4.153030 6.364643 8.404225 28 C 5.663002 4.525858 3.683016 5.837572 7.720893 29 C 4.770000 3.525273 2.902475 5.167670 6.750867 30 H 4.638672 3.513138 3.143682 5.111616 6.438529 31 H 6.160912 5.155352 4.352097 6.252090 8.139446 32 H 7.129231 6.056678 5.048747 7.108160 9.265714 33 H 6.851758 5.683633 4.773044 6.978520 8.957670 34 H 5.506988 4.237224 3.688234 5.958360 7.431034 35 C 5.120434 4.012992 4.332982 6.056371 6.352027 36 C 6.555392 5.372681 5.507016 7.436221 7.861512 37 H 7.152494 6.080972 6.315902 8.061601 8.257731 38 H 6.808377 5.563985 5.499560 7.582649 8.305406 39 H 7.151095 5.928003 6.042745 8.051518 8.460316 40 H 4.760416 3.820862 4.236875 5.676792 5.856231 11 12 13 14 15 11 H 0.000000 12 H 2.479684 0.000000 13 C 5.527862 3.450391 0.000000 14 C 6.675449 4.418733 1.400684 0.000000 15 C 7.473198 5.365719 2.426304 1.391752 0.000000 16 C 7.302635 5.530678 2.809001 2.416035 1.394059 17 C 6.277744 4.797881 2.428954 2.782851 2.407215 18 C 5.301486 3.706406 1.399294 2.407273 2.779874 19 H 4.635313 3.476186 2.154674 3.392959 3.862657 20 H 6.441705 5.338917 3.406585 3.866683 3.392226 21 H 8.143940 6.481009 3.892651 3.397966 2.153138 22 H 8.415770 6.230063 3.404287 2.145547 1.083872 23 H 7.134013 4.737843 2.155747 1.080627 2.138852 24 C 6.316941 4.593663 2.871426 3.631350 4.831930 25 C 7.273136 5.591696 3.095586 3.647549 4.561882 26 C 8.452488 6.892936 4.472768 4.891741 5.699522 27 C 8.787872 7.333750 5.403176 5.876883 6.841852 28 C 8.025123 6.612583 5.280788 5.867621 7.026089 29 C 6.778850 5.247310 4.180175 4.877826 6.138041 30 H 6.352137 4.896833 4.546352 5.278731 6.619721 31 H 8.546455 7.261142 6.259674 6.842029 8.040540 32 H 9.790922 8.403813 6.442765 6.856199 7.752590 33 H 9.249764 7.710519 5.012823 5.300711 5.878811 34 H 7.264588 5.543719 2.586690 3.049945 3.728882 35 C 5.089483 2.808242 2.960384 3.415304 4.751879 36 C 6.561960 4.233727 3.710523 3.610602 4.891907 37 H 6.783406 4.555251 4.649349 4.517372 5.723027 38 H 7.273972 5.046753 4.187766 4.088117 5.381855 39 H 7.049540 4.604555 3.479530 2.985623 4.123336 40 H 4.682178 2.749026 3.828919 4.461230 5.791272 16 17 18 19 20 16 C 0.000000 17 C 1.391420 0.000000 18 C 2.414540 1.394761 0.000000 19 H 3.390298 2.143927 1.082855 0.000000 20 H 2.151004 1.083854 2.148879 2.461642 0.000000 21 H 1.083654 2.151639 3.397996 4.285243 2.482112 22 H 2.152444 3.391227 3.863729 4.946523 4.290873 23 H 3.389302 3.863390 3.391676 4.294347 4.947237 24 C 5.358524 4.878797 3.688269 3.754807 5.664487 25 C 4.968822 4.578385 3.663059 3.849604 5.301910 26 C 6.101155 5.770465 4.969608 5.096298 6.412148 27 C 7.342654 6.971957 6.023257 6.043496 7.631593 28 C 7.614943 7.177623 6.043579 5.989949 7.893659 29 C 6.741797 6.261175 5.027112 4.976885 7.024080 30 H 7.268773 6.762929 5.452757 5.346228 7.537817 31 H 8.668092 8.222525 7.050470 6.948033 8.934954 32 H 8.239173 7.900973 7.019137 7.029650 8.519665 33 H 6.174161 5.926252 5.349082 5.531412 6.483639 34 H 3.992260 3.645605 2.942443 3.296381 4.361454 35 C 5.546776 5.283953 4.120376 4.366727 6.196101 36 C 5.976835 6.041652 5.057634 5.524330 7.056498 37 H 6.819390 6.912398 5.950458 6.383313 7.911362 38 H 6.498227 6.565648 5.551692 5.989021 7.585614 39 H 5.328850 5.621762 4.847136 5.504774 6.679251 40 H 6.492748 6.082881 4.830530 4.862703 6.912548 21 22 23 24 25 21 H 0.000000 22 H 2.481936 0.000000 23 H 4.282132 2.455728 0.000000 24 C 6.390502 5.593757 3.653334 0.000000 25 C 5.895040 5.277253 3.819871 1.398800 0.000000 26 C 6.936020 6.298603 4.956223 2.425454 1.392276 27 C 8.227641 7.419629 5.777782 2.804403 2.411828 28 C 8.592809 7.648101 5.667807 2.424236 2.779303 29 C 7.776549 6.829144 4.703981 1.398609 2.404571 30 H 8.334785 7.309504 5.025912 2.148456 3.387528 31 H 9.656248 8.636131 6.564786 3.403028 3.863377 32 H 9.072341 8.273878 6.733456 3.888030 3.395195 33 H 6.883222 6.406332 5.442974 3.403959 2.147195 34 H 4.872286 4.485556 3.462059 2.154174 1.082691 35 C 6.592629 5.375470 3.100905 3.092127 4.254580 36 C 6.956730 5.235291 2.857420 3.658243 4.642105 37 H 7.765471 5.985626 3.744411 4.661922 5.711841 38 H 7.480630 5.687979 3.273398 3.399716 4.334302 39 H 6.235642 4.312799 2.075576 4.016449 4.733752 40 H 7.547869 6.452826 4.190390 3.493409 4.812611 26 27 28 29 30 26 C 0.000000 27 C 1.390718 0.000000 28 C 2.406435 1.392481 0.000000 29 C 2.777706 2.409955 1.388859 0.000000 30 H 3.862403 3.392306 2.146662 1.084876 0.000000 31 H 3.390476 2.151333 1.084095 2.144923 2.468485 32 H 2.151073 1.083629 2.150559 3.391713 4.286467 33 H 1.083971 2.149975 3.390856 3.861654 4.946306 34 H 2.142325 3.388099 3.861942 3.390162 4.287588 35 C 5.413019 5.663305 4.852929 3.515921 3.145026 36 C 5.624380 5.800402 5.045602 3.919006 3.616382 37 H 6.659842 6.730936 5.865140 4.759840 4.270398 38 H 5.091433 5.087387 4.312762 3.382159 3.137921 39 H 5.754333 6.135099 5.598224 4.539902 4.447392 40 H 5.875014 5.918641 4.909207 3.573180 2.905464 31 32 33 34 35 31 H 0.000000 32 H 2.478892 0.000000 33 H 4.289120 2.480827 0.000000 34 H 4.946020 4.283101 2.461005 0.000000 35 C 5.459470 6.706453 6.328475 4.500324 0.000000 36 C 5.576613 6.758324 6.489238 4.928007 1.525351 37 H 6.260371 7.655715 7.545785 6.017636 2.147714 38 H 4.759179 5.967877 5.975776 4.805934 2.238558 39 H 6.239899 7.081951 6.488618 4.814406 2.194723 40 H 5.347497 6.931954 6.866761 5.204359 1.093206 36 37 38 39 40 36 C 0.000000 37 H 1.094555 0.000000 38 H 1.103024 1.760482 0.000000 39 H 1.093719 1.740503 1.761492 0.000000 40 H 2.206897 2.460783 2.721538 3.109433 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.047052 0.005097 0.787484 2 6 0 -1.752304 0.020409 0.142984 3 6 0 -2.653518 0.938159 0.694070 4 6 0 -3.972870 0.971587 0.256170 5 6 0 -4.404251 0.101809 -0.740547 6 6 0 -3.510378 -0.804895 -1.300454 7 6 0 -2.190012 -0.844156 -0.863433 8 1 0 -1.502982 -1.554608 -1.304492 9 1 0 -3.839156 -1.484450 -2.077969 10 1 0 -5.432535 0.132921 -1.081660 11 1 0 -4.664888 1.681279 0.694419 12 1 0 -2.312009 1.606244 1.473625 13 6 0 0.817508 1.436706 0.030511 14 6 0 2.005190 1.927007 0.588124 15 6 0 2.656846 3.019022 0.022597 16 6 0 2.134632 3.639392 -1.111349 17 6 0 0.957012 3.159460 -1.676086 18 6 0 0.305124 2.063669 -1.110718 19 1 0 -0.613574 1.704920 -1.557785 20 1 0 0.541521 3.635663 -2.556618 21 1 0 2.642487 4.490830 -1.548892 22 1 0 3.573211 3.386682 0.469676 23 1 0 2.423577 1.460107 1.468301 24 6 0 0.781321 -1.433616 -0.040410 25 6 0 1.725796 -1.312366 -1.065059 26 6 0 2.352740 -2.439011 -1.590458 27 6 0 2.045345 -3.702707 -1.097834 28 6 0 1.113402 -3.834796 -0.071657 29 6 0 0.494600 -2.709152 0.456489 30 1 0 -0.213814 -2.813675 1.271461 31 1 0 0.875101 -4.815851 0.323318 32 1 0 2.533412 -4.580745 -1.504150 33 1 0 3.081467 -2.327291 -2.385108 34 1 0 1.974226 -0.334555 -1.457981 35 6 0 -0.170174 0.091378 2.475598 36 6 0 1.036373 -0.152101 3.376520 37 1 0 0.719667 -0.086444 4.422195 38 1 0 1.533455 -1.129985 3.261131 39 1 0 1.813001 0.609184 3.260268 40 1 0 -1.060690 -0.471462 2.767643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975399 0.2869003 0.2029807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1716.2037316678 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.07D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 8.93D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996524 0.010653 0.007937 0.082237 Ang= 9.56 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.10663336 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0036 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 15 0.001445906 0.004448830 0.003588811 2 6 -0.000695196 0.000164090 0.001157687 3 6 -0.000524923 -0.000642400 0.001090892 4 6 0.000757788 0.000018857 -0.000510626 5 6 -0.000399194 0.000061332 -0.000038282 6 6 0.000302132 0.000247449 0.000120647 7 6 0.000083406 0.000375691 -0.000586042 8 1 -0.000000911 -0.000106661 0.000115556 9 1 0.000061953 -0.000041366 -0.000090749 10 1 -0.000029789 -0.000058386 -0.000066565 11 1 -0.000065510 0.000057621 -0.000049596 12 1 0.000421122 0.000075034 0.000357207 13 6 0.000480133 0.003362127 -0.001194111 14 6 0.000236792 0.001896710 0.000979499 15 6 -0.000598649 -0.000480737 0.001529122 16 6 -0.000477954 -0.001741535 0.000508318 17 6 -0.000116853 -0.001954631 -0.001059639 18 6 0.001104970 0.000428394 -0.001219746 19 1 -0.000031690 0.000282915 -0.000180020 20 1 0.000003366 -0.000200830 -0.000028514 21 1 -0.000020078 -0.000089623 0.000048282 22 1 -0.000120159 -0.000049609 0.000151290 23 1 0.000048725 -0.000012522 -0.000524635 24 6 -0.003380327 0.000714044 -0.001503238 25 6 0.000661710 -0.000026653 0.000810816 26 6 -0.000096524 -0.000415483 0.000148195 27 6 0.000288266 0.000152718 0.000062074 28 6 -0.000398930 -0.000633457 0.000194791 29 6 0.000726105 -0.000226393 -0.000420050 30 1 -0.000079539 -0.000275565 -0.000052267 31 1 0.000008094 0.000182988 -0.000039954 32 1 0.000000473 0.000136382 -0.000072284 33 1 0.000049466 -0.000079570 0.000005434 34 1 -0.000342825 -0.000156519 -0.000092084 35 6 -0.006998705 -0.007591857 -0.004626737 36 6 0.003756239 -0.000591311 0.000445943 37 1 -0.000489164 0.000366531 0.000028266 38 1 0.000804559 0.000822198 0.001796909 39 1 0.000107463 0.000042488 0.000256517 40 1 0.003518254 0.001538711 -0.001041117 ------------------------------------------------------------------- Cartesian Forces: Max 0.007591857 RMS 0.001453879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005335794 RMS 0.000835862 Search for a local minimum. Step number 3 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.29D-03 DEPred=-4.39D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 8.4853D-01 1.2211D+00 Trust test= 9.78D-01 RLast= 4.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00637 0.01009 0.01055 0.01062 Eigenvalues --- 0.01314 0.01673 0.01723 0.01755 0.02110 Eigenvalues --- 0.02115 0.02160 0.02167 0.02174 0.02179 Eigenvalues --- 0.02194 0.02199 0.02205 0.02210 0.02213 Eigenvalues --- 0.02214 0.02219 0.02224 0.02224 0.02235 Eigenvalues --- 0.02241 0.02312 0.02331 0.02362 0.02373 Eigenvalues --- 0.02383 0.02399 0.02406 0.05236 0.06253 Eigenvalues --- 0.06826 0.07113 0.07857 0.12766 0.15431 Eigenvalues --- 0.15998 0.15999 0.15999 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 --- 0.16004 0.16051 0.16611 0.17630 0.20011 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22005 Eigenvalues --- 0.22079 0.23458 0.23473 0.23547 0.24297 Eigenvalues --- 0.24862 0.25035 0.25098 0.25434 0.25616 Eigenvalues --- 0.26182 0.29341 0.34495 0.34719 0.34963 Eigenvalues --- 0.35088 0.35566 0.35589 0.35640 0.35645 Eigenvalues --- 0.35670 0.35672 0.35676 0.35687 0.35751 Eigenvalues --- 0.35752 0.35758 0.35782 0.35811 0.35856 Eigenvalues --- 0.36022 0.42170 0.42209 0.42502 0.42614 Eigenvalues --- 0.43664 0.44311 0.46060 0.46163 0.46467 Eigenvalues --- 0.46567 0.47136 0.47287 0.47536 0.47722 Eigenvalues --- 0.47948 0.49022 0.49492 0.53223 RFO step: Lambda=-1.53363411D-03 EMin= 3.41329076D-03 Quartic linear search produced a step of 0.11077. Iteration 1 RMS(Cart)= 0.05017331 RMS(Int)= 0.00120859 Iteration 2 RMS(Cart)= 0.00183005 RMS(Int)= 0.00063215 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00063215 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44506 0.00151 0.00213 0.00606 0.00819 3.45325 R2 3.46906 0.00176 0.00302 0.00869 0.01171 3.48077 R3 3.50569 0.00276 0.00465 0.01484 0.01949 3.52518 R4 3.20270 0.00509 -0.01355 0.01479 0.00123 3.20393 R5 2.64437 0.00077 0.00029 0.00105 0.00134 2.64571 R6 2.64017 -0.00040 -0.00002 -0.00095 -0.00097 2.63920 R7 2.62771 -0.00060 0.00006 -0.00088 -0.00082 2.62690 R8 2.04464 0.00017 -0.00008 0.00036 0.00028 2.04492 R9 2.62940 0.00014 -0.00024 0.00035 0.00011 2.62951 R10 2.04808 -0.00008 0.00010 -0.00019 -0.00009 2.04799 R11 2.62843 -0.00023 0.00013 -0.00059 -0.00046 2.62797 R12 2.04815 -0.00007 0.00000 -0.00004 -0.00004 2.04811 R13 2.62930 -0.00002 -0.00013 0.00018 0.00006 2.62935 R14 2.04791 -0.00010 0.00003 -0.00016 -0.00013 2.04778 R15 2.04517 -0.00006 0.00003 -0.00016 -0.00013 2.04504 R16 2.64691 -0.00110 0.00045 -0.00124 -0.00079 2.64612 R17 2.64428 -0.00181 -0.00000 -0.00225 -0.00225 2.64203 R18 2.63003 -0.00234 0.00051 -0.00214 -0.00164 2.62839 R19 2.04209 0.00034 -0.00004 0.00126 0.00121 2.04330 R20 2.63439 -0.00200 0.00031 -0.00221 -0.00190 2.63249 R21 2.04822 -0.00019 0.00003 -0.00021 -0.00018 2.04804 R22 2.62940 -0.00178 0.00041 -0.00210 -0.00169 2.62771 R23 2.04781 -0.00010 -0.00007 0.00010 0.00003 2.04784 R24 2.63572 -0.00249 0.00057 -0.00240 -0.00183 2.63389 R25 2.04819 -0.00018 -0.00002 -0.00011 -0.00012 2.04807 R26 2.04630 -0.00019 0.00009 -0.00038 -0.00029 2.04601 R27 2.64335 -0.00086 -0.00039 -0.00111 -0.00149 2.64186 R28 2.64299 0.00052 0.00001 0.00072 0.00074 2.64373 R29 2.63102 0.00001 -0.00017 0.00064 0.00046 2.63148 R30 2.04599 -0.00028 0.00006 -0.00083 -0.00077 2.04522 R31 2.62808 -0.00021 0.00036 -0.00081 -0.00045 2.62763 R32 2.04841 -0.00009 0.00000 0.00000 0.00000 2.04841 R33 2.63141 -0.00007 -0.00021 0.00012 -0.00009 2.63132 R34 2.04776 0.00001 -0.00002 0.00019 0.00016 2.04793 R35 2.62456 0.00012 -0.00005 0.00086 0.00081 2.62537 R36 2.04864 -0.00017 0.00012 -0.00042 -0.00029 2.04835 R37 2.05012 0.00015 0.00032 0.00028 0.00059 2.05071 R38 2.88250 -0.00224 -0.00082 -0.00860 -0.00942 2.87308 R39 2.06586 -0.00212 -0.00029 -0.00640 -0.00669 2.05917 R40 2.06841 -0.00060 0.00043 -0.00182 -0.00139 2.06702 R41 2.08441 -0.00170 0.00042 -0.00337 -0.00295 2.08146 R42 2.06683 -0.00010 0.00029 0.00028 0.00057 2.06740 A1 1.86314 -0.00012 -0.00250 0.00284 0.00004 1.86318 A2 1.84048 -0.00043 -0.00475 -0.00474 -0.00979 1.83068 A3 1.85850 0.00093 0.00133 0.00459 0.00601 1.86451 A4 1.78286 0.00087 -0.00769 0.00107 -0.00687 1.77599 A5 1.98803 -0.00031 0.00278 -0.00212 0.00078 1.98881 A6 2.11348 -0.00093 0.00947 -0.00145 0.00811 2.12159 A7 2.05861 0.00119 -0.00077 0.00406 0.00328 2.06189 A8 2.14423 -0.00093 0.00145 -0.00278 -0.00133 2.14290 A9 2.08033 -0.00026 -0.00068 -0.00125 -0.00194 2.07839 A10 2.09764 0.00029 0.00044 0.00139 0.00182 2.09946 A11 2.07765 0.00039 -0.00132 0.00136 0.00004 2.07769 A12 2.10776 -0.00068 0.00088 -0.00269 -0.00181 2.10595 A13 2.09985 -0.00023 -0.00006 -0.00064 -0.00070 2.09916 A14 2.08775 0.00010 0.00003 0.00030 0.00033 2.08808 A15 2.09558 0.00012 0.00003 0.00034 0.00036 2.09595 A16 2.09048 0.00003 -0.00015 -0.00038 -0.00053 2.08995 A17 2.09630 0.00001 0.00005 0.00050 0.00055 2.09685 A18 2.09640 -0.00004 0.00010 -0.00012 -0.00002 2.09638 A19 2.09650 0.00020 0.00006 0.00069 0.00075 2.09725 A20 2.09742 -0.00005 0.00001 -0.00021 -0.00020 2.09721 A21 2.08927 -0.00015 -0.00007 -0.00048 -0.00055 2.08872 A22 2.10146 -0.00004 0.00039 0.00025 0.00063 2.10209 A23 2.09545 0.00012 -0.00025 0.00025 0.00000 2.09545 A24 2.08626 -0.00008 -0.00014 -0.00049 -0.00063 2.08563 A25 2.10385 -0.00000 -0.00019 -0.00093 -0.00114 2.10271 A26 2.10978 0.00000 0.00091 0.00147 0.00237 2.11215 A27 2.06955 -0.00000 -0.00071 -0.00056 -0.00128 2.06827 A28 2.10588 -0.00002 0.00060 0.00056 0.00117 2.10705 A29 2.09591 0.00040 -0.00024 0.00116 0.00092 2.09682 A30 2.08139 -0.00038 -0.00036 -0.00172 -0.00208 2.07931 A31 2.09936 -0.00012 -0.00016 -0.00018 -0.00034 2.09902 A32 2.08795 0.00002 0.00005 0.00002 0.00007 2.08802 A33 2.09587 0.00010 0.00011 0.00016 0.00027 2.09614 A34 2.08712 0.00010 -0.00021 -0.00051 -0.00073 2.08639 A35 2.09731 -0.00004 0.00002 0.00044 0.00046 2.09777 A36 2.09876 -0.00006 0.00019 0.00007 0.00027 2.09902 A37 2.09675 0.00026 0.00002 0.00094 0.00096 2.09771 A38 2.09743 -0.00003 0.00015 -0.00022 -0.00007 2.09736 A39 2.08900 -0.00023 -0.00017 -0.00072 -0.00089 2.08811 A40 2.10769 -0.00021 0.00047 -0.00023 0.00023 2.10792 A41 2.09317 0.00036 -0.00021 0.00141 0.00120 2.09437 A42 2.08227 -0.00014 -0.00025 -0.00115 -0.00140 2.08086 A43 2.16661 0.00101 0.00286 0.00647 0.00931 2.17591 A44 2.04564 -0.00129 -0.00257 -0.00613 -0.00873 2.03691 A45 2.06886 0.00028 -0.00045 -0.00055 -0.00101 2.06784 A46 2.10637 -0.00037 -0.00000 -0.00044 -0.00044 2.10593 A47 2.09330 0.00046 -0.00001 0.00186 0.00185 2.09515 A48 2.08351 -0.00009 0.00002 -0.00142 -0.00141 2.08211 A49 2.09682 0.00035 0.00024 0.00115 0.00139 2.09821 A50 2.08975 -0.00017 -0.00035 -0.00000 -0.00036 2.08939 A51 2.09662 -0.00018 0.00011 -0.00115 -0.00103 2.09558 A52 2.08882 0.00015 -0.00002 -0.00019 -0.00022 2.08860 A53 2.09890 -0.00023 0.00018 -0.00115 -0.00096 2.09794 A54 2.09543 0.00008 -0.00016 0.00133 0.00117 2.09660 A55 2.09618 -0.00045 -0.00061 -0.00106 -0.00167 2.09451 A56 2.09607 0.00015 0.00026 -0.00011 0.00015 2.09622 A57 2.09089 0.00030 0.00035 0.00115 0.00150 2.09239 A58 2.10914 0.00004 0.00083 0.00103 0.00186 2.11100 A59 2.08131 0.00022 -0.00091 -0.00034 -0.00125 2.08006 A60 2.09268 -0.00026 0.00008 -0.00070 -0.00062 2.09206 A61 2.12083 0.00534 0.00642 0.04044 0.04228 2.16311 A62 1.87450 -0.00040 0.00581 0.03917 0.03987 1.91437 A63 1.98709 -0.00193 0.00311 0.02678 0.02415 2.01124 A64 1.90266 0.00037 0.00237 0.00015 0.00251 1.90517 A65 2.02216 -0.00186 0.00106 -0.00833 -0.00728 2.01488 A66 1.96903 0.00013 0.00001 0.00193 0.00194 1.97096 A67 1.85825 0.00055 -0.00086 0.00119 0.00032 1.85857 A68 1.83926 0.00010 -0.00130 0.00167 0.00036 1.83962 A69 1.86081 0.00089 -0.00156 0.00424 0.00267 1.86348 D1 -1.35535 -0.00001 -0.00902 -0.02286 -0.03186 -1.38721 D2 1.79233 -0.00011 -0.00887 -0.02745 -0.03630 1.75603 D3 3.04054 -0.00076 0.00300 -0.02323 -0.02029 3.02025 D4 -0.09497 -0.00086 0.00315 -0.02781 -0.02472 -0.11969 D5 0.77452 0.00006 -0.00636 -0.02135 -0.02766 0.74685 D6 -2.36100 -0.00004 -0.00620 -0.02593 -0.03210 -2.39310 D7 2.82797 0.00040 0.00265 0.00872 0.01130 2.83927 D8 -0.31045 0.00051 0.00465 0.01532 0.01991 -0.29054 D9 -1.52749 0.00024 -0.00716 0.00491 -0.00216 -1.52965 D10 1.61728 0.00035 -0.00515 0.01151 0.00645 1.62373 D11 0.78194 -0.00049 0.00103 0.00241 0.00342 0.78536 D12 -2.35647 -0.00038 0.00304 0.00901 0.01203 -2.34444 D13 1.85328 -0.00048 -0.00635 -0.03026 -0.03642 1.81686 D14 -1.35888 -0.00049 -0.00978 -0.03391 -0.04350 -1.40238 D15 -0.09155 -0.00053 0.00174 -0.03216 -0.03063 -0.12218 D16 2.97948 -0.00054 -0.00169 -0.03581 -0.03772 2.94176 D17 -2.32336 -0.00022 -0.00219 -0.02915 -0.03130 -2.35466 D18 0.74767 -0.00023 -0.00561 -0.03280 -0.03839 0.70928 D19 2.94493 0.00083 0.00696 0.06822 0.07611 3.02104 D20 0.61369 -0.00114 -0.00861 -0.05924 -0.06860 0.54509 D21 -1.28955 0.00111 0.00628 0.07352 0.08054 -1.20901 D22 2.66240 -0.00086 -0.00928 -0.05394 -0.06417 2.59823 D23 0.84716 0.00125 0.00598 0.07167 0.07851 0.92567 D24 -1.48408 -0.00072 -0.00958 -0.05579 -0.06620 -1.55028 D25 -3.11892 -0.00017 0.00070 -0.00776 -0.00706 -3.12598 D26 0.00540 -0.00004 0.00007 -0.00356 -0.00349 0.00191 D27 0.01683 -0.00008 0.00056 -0.00335 -0.00279 0.01403 D28 3.14114 0.00005 -0.00007 0.00085 0.00078 -3.14126 D29 3.12113 0.00019 -0.00080 0.00831 0.00750 3.12863 D30 -0.01385 0.00015 -0.00072 0.00740 0.00667 -0.00718 D31 -0.01431 0.00008 -0.00065 0.00366 0.00301 -0.01130 D32 3.13389 0.00005 -0.00057 0.00275 0.00218 3.13607 D33 -0.00984 0.00004 -0.00017 0.00160 0.00143 -0.00841 D34 3.13388 0.00007 0.00010 0.00236 0.00246 3.13633 D35 -3.13385 -0.00009 0.00049 -0.00271 -0.00222 -3.13608 D36 0.00986 -0.00007 0.00076 -0.00196 -0.00120 0.00867 D37 0.00011 -0.00001 -0.00014 -0.00011 -0.00025 -0.00014 D38 -3.13809 -0.00003 0.00020 -0.00126 -0.00107 -3.13915 D39 3.13957 -0.00004 -0.00042 -0.00087 -0.00128 3.13829 D40 0.00137 -0.00005 -0.00007 -0.00202 -0.00210 -0.00073 D41 0.00244 0.00001 0.00006 0.00039 0.00045 0.00289 D42 -3.14031 -0.00003 0.00010 -0.00169 -0.00159 3.14128 D43 3.14064 0.00003 -0.00028 0.00155 0.00127 -3.14128 D44 -0.00211 -0.00001 -0.00024 -0.00053 -0.00078 -0.00288 D45 0.00475 -0.00005 0.00034 -0.00218 -0.00184 0.00291 D46 3.13977 -0.00001 0.00026 -0.00127 -0.00101 3.13876 D47 -3.13569 -0.00001 0.00030 -0.00011 0.00019 -3.13550 D48 -0.00067 0.00003 0.00022 0.00080 0.00102 0.00035 D49 -3.13242 0.00005 0.00142 0.00411 0.00551 -3.12691 D50 0.00515 0.00013 0.00130 0.00604 0.00732 0.01248 D51 0.00606 -0.00005 -0.00055 -0.00233 -0.00288 0.00319 D52 -3.13955 0.00002 -0.00067 -0.00040 -0.00107 -3.14061 D53 3.13048 -0.00005 -0.00171 -0.00406 -0.00578 3.12471 D54 0.00076 -0.00013 -0.00196 -0.00689 -0.00885 -0.00809 D55 -0.00799 0.00006 0.00026 0.00241 0.00267 -0.00532 D56 -3.13771 -0.00002 0.00001 -0.00042 -0.00041 -3.13812 D57 -0.00173 0.00003 0.00046 0.00130 0.00176 0.00003 D58 3.13814 0.00005 0.00051 0.00174 0.00225 3.14038 D59 -3.13934 -0.00005 0.00058 -0.00062 -0.00004 -3.13938 D60 0.00053 -0.00002 0.00062 -0.00018 0.00045 0.00098 D61 -0.00082 -0.00001 -0.00007 -0.00029 -0.00036 -0.00118 D62 3.13935 -0.00000 -0.00008 -0.00017 -0.00025 3.13910 D63 -3.14067 -0.00004 -0.00012 -0.00073 -0.00085 -3.14153 D64 -0.00051 -0.00003 -0.00013 -0.00061 -0.00074 -0.00125 D65 -0.00109 0.00002 -0.00022 0.00037 0.00015 -0.00094 D66 3.13958 -0.00000 -0.00018 -0.00025 -0.00044 3.13914 D67 -3.14126 0.00001 -0.00021 0.00024 0.00004 -3.14122 D68 -0.00058 -0.00001 -0.00017 -0.00037 -0.00055 -0.00113 D69 0.00559 -0.00004 0.00012 -0.00145 -0.00133 0.00426 D70 3.13538 0.00004 0.00037 0.00138 0.00174 3.13713 D71 -3.13509 -0.00002 0.00009 -0.00083 -0.00074 -3.13584 D72 -0.00529 0.00006 0.00034 0.00199 0.00233 -0.00297 D73 3.08513 -0.00002 -0.00192 -0.00342 -0.00542 3.07971 D74 -0.05801 -0.00002 -0.00310 -0.00181 -0.00497 -0.06298 D75 0.01497 0.00005 0.00160 0.00048 0.00207 0.01704 D76 -3.12817 0.00005 0.00041 0.00209 0.00251 -3.12565 D77 -3.09659 -0.00010 0.00188 -0.00063 0.00116 -3.09543 D78 0.03455 -0.00008 0.00160 -0.00131 0.00021 0.03476 D79 -0.02147 -0.00008 -0.00127 -0.00376 -0.00501 -0.02648 D80 3.10967 -0.00005 -0.00155 -0.00444 -0.00596 3.10370 D81 -0.00123 -0.00000 -0.00115 0.00257 0.00141 0.00018 D82 3.14034 0.00001 -0.00046 0.00140 0.00093 3.14127 D83 -3.14129 -0.00001 0.00003 0.00097 0.00097 -3.14032 D84 0.00028 0.00001 0.00071 -0.00021 0.00049 0.00077 D85 -0.00638 -0.00001 0.00032 -0.00240 -0.00206 -0.00845 D86 -3.13972 0.00001 0.00038 -0.00049 -0.00009 -3.13982 D87 3.13523 -0.00003 -0.00036 -0.00121 -0.00158 3.13364 D88 0.00189 -0.00001 -0.00030 0.00070 0.00038 0.00227 D89 -0.00004 -0.00002 0.00001 -0.00084 -0.00082 -0.00086 D90 -3.13230 0.00001 -0.00013 0.00243 0.00229 -3.13001 D91 3.13332 -0.00004 -0.00005 -0.00276 -0.00280 3.13052 D92 0.00106 -0.00001 -0.00019 0.00051 0.00031 0.00137 D93 0.01420 0.00006 0.00047 0.00397 0.00442 0.01863 D94 -3.11686 0.00003 0.00077 0.00465 0.00539 -3.11148 D95 -3.13669 0.00002 0.00062 0.00070 0.00131 -3.13538 D96 0.01542 -0.00000 0.00091 0.00138 0.00228 0.01770 D97 -3.10155 -0.00122 -0.00694 -0.06267 -0.06982 3.11181 D98 -1.00682 -0.00147 -0.00559 -0.06665 -0.07244 -1.07925 D99 1.14479 -0.00165 -0.00686 -0.06599 -0.07306 1.07173 D100 -0.81704 0.00179 0.01103 0.07784 0.08908 -0.72796 D101 1.27770 0.00153 0.01239 0.07386 0.08646 1.36416 D102 -2.85388 0.00135 0.01111 0.07453 0.08584 -2.76804 Item Value Threshold Converged? Maximum Force 0.005336 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.259143 0.001800 NO RMS Displacement 0.050091 0.001200 NO Predicted change in Energy=-1.007181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.058234 -0.166658 -0.049605 2 6 0 0.001766 -0.087537 1.775190 3 6 0 1.210312 -0.168741 2.477299 4 6 0 1.217745 -0.131903 3.866884 5 6 0 0.024762 -0.003926 4.571595 6 6 0 -1.178500 0.087471 3.880399 7 6 0 -1.190626 0.047703 2.489626 8 1 0 -2.133356 0.117060 1.962767 9 1 0 -2.111549 0.187028 4.422415 10 1 0 0.033250 0.026843 5.654937 11 1 0 2.158919 -0.200490 4.399801 12 1 0 2.133846 -0.273206 1.923075 13 6 0 0.551757 1.507348 -0.638583 14 6 0 1.032042 1.688832 -1.941321 15 6 0 1.422524 2.947601 -2.385831 16 6 0 1.340352 4.048783 -1.536569 17 6 0 0.863714 3.881402 -0.241054 18 6 0 0.470055 2.620420 0.203487 19 1 0 0.105235 2.507168 1.216563 20 1 0 0.797636 4.730685 0.428987 21 1 0 1.647075 5.028577 -1.883356 22 1 0 1.792721 3.067719 -3.397316 23 1 0 1.105419 0.846406 -2.615175 24 6 0 -1.728036 -0.245411 -0.581512 25 6 0 -2.443682 0.825130 -1.125776 26 6 0 -3.754717 0.653879 -1.562784 27 6 0 -4.369258 -0.589348 -1.461958 28 6 0 -3.663704 -1.665890 -0.930808 29 6 0 -2.352116 -1.495203 -0.505698 30 1 0 -1.795109 -2.342064 -0.118134 31 1 0 -4.132245 -2.640680 -0.858855 32 1 0 -5.389010 -0.722737 -1.803650 33 1 0 -4.295455 1.494598 -1.982055 34 1 0 -1.980318 1.799555 -1.210218 35 6 0 1.159297 -1.390859 -0.454001 36 6 0 1.392340 -1.888504 -1.871588 37 1 0 2.171334 -2.656262 -1.859003 38 1 0 0.516787 -2.339573 -2.364707 39 1 0 1.764577 -1.107822 -2.541556 40 1 0 1.146694 -2.164131 0.313637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827382 0.000000 3 C 2.777144 1.400048 0.000000 4 C 4.084674 2.419867 1.390093 0.000000 5 C 4.624185 2.797749 2.412213 1.391476 0.000000 6 C 4.127834 2.419826 2.782222 2.406303 1.390663 7 C 2.837833 1.396605 2.410706 2.780170 2.411312 8 H 2.988846 2.153088 3.395076 3.862321 3.387933 9 H 4.983173 3.398424 3.865852 3.390358 2.150010 10 H 5.707877 3.881560 3.394276 2.150665 1.083812 11 H 4.920491 3.399213 2.144033 1.083750 2.150065 12 H 2.865482 2.145253 1.082124 2.153509 3.396382 13 C 1.841944 2.944902 3.598846 4.840446 5.450470 14 C 2.823073 4.246106 4.796516 6.089730 6.804273 15 C 4.125270 5.342725 5.779849 6.972928 7.685768 16 C 4.650251 5.465227 5.823707 6.833043 7.447476 17 C 4.131858 4.534388 4.890116 5.753878 6.241891 18 C 2.828685 3.165845 3.673911 4.642715 5.115256 19 H 2.958841 2.656175 3.157711 3.902124 4.191457 20 H 4.975916 5.065662 5.326374 5.969958 6.338382 21 H 5.733893 6.501279 6.798396 7.738226 8.344123 22 H 4.967576 6.318068 6.732382 7.958441 8.721481 23 H 2.950432 4.622294 5.193729 6.556432 7.317141 24 C 1.865445 2.927658 4.242180 5.336547 5.448406 25 C 2.898512 3.902407 5.227007 6.264872 6.264231 26 C 4.183489 5.079658 6.453719 7.404331 7.235176 27 C 4.666486 5.462306 6.842971 7.734366 7.486915 28 C 4.108167 4.821752 6.132918 7.014236 6.829593 29 C 2.789773 3.567174 4.832045 5.807061 5.801065 30 H 2.858665 3.449106 4.526827 5.462827 5.547286 31 H 4.933131 5.526914 6.766337 7.566304 7.329595 32 H 5.749641 6.501696 7.885715 8.726584 8.394604 33 H 5.044675 5.923356 7.277775 8.200669 7.991257 34 H 3.060835 4.049992 5.258525 6.303578 6.379831 35 C 1.695448 2.829809 3.176270 4.500937 5.335482 36 C 2.839756 4.298392 4.680121 6.003848 6.851023 37 H 3.733261 4.951034 5.090661 6.329889 7.279784 38 H 3.208041 4.740851 5.351496 6.648149 7.335505 39 H 3.163419 4.773132 5.135951 6.505348 7.405570 40 H 2.303603 2.785541 2.943987 4.093966 4.904633 6 7 8 9 10 6 C 0.000000 7 C 1.391394 0.000000 8 H 2.142414 1.082188 0.000000 9 H 1.083639 2.145503 2.460740 0.000000 10 H 2.149651 3.393744 4.281873 2.478898 0.000000 11 H 3.389848 3.863912 4.946069 4.288074 2.479015 12 H 3.864303 3.387636 4.285195 4.947919 4.292939 13 C 5.042919 3.866801 3.988703 5.869424 6.486072 14 C 6.429874 5.221767 5.266129 7.254979 7.839830 15 C 7.362833 6.245642 6.290195 8.152463 8.666883 16 C 7.167995 6.214880 6.306381 7.895459 8.342798 17 C 5.962460 5.135579 5.292403 6.651957 7.092955 18 C 4.759543 3.821409 4.017415 5.512298 6.052747 19 H 3.820855 3.057599 3.358679 4.535931 5.084914 20 H 6.113656 5.489056 5.677035 6.712350 7.072551 21 H 8.100572 7.210036 7.294334 8.793782 9.189539 22 H 8.406852 7.257888 7.269866 9.202711 9.710095 23 H 6.927102 5.654091 5.655012 7.766037 8.379498 24 C 4.507932 3.131552 2.601735 5.037199 6.486104 25 C 5.215996 3.904572 3.183829 5.594633 7.262956 26 C 6.048632 4.833637 3.917460 6.224191 8.175412 27 C 6.259377 5.111219 4.150544 6.350264 8.391184 28 C 5.691944 4.555424 3.727419 5.873627 7.739823 29 C 4.808334 3.563928 2.956445 5.212875 6.779381 30 H 4.719228 3.588426 3.239113 5.207017 6.502536 31 H 6.215138 5.205080 4.422922 6.322258 8.179029 32 H 7.119919 6.054109 5.048806 7.094598 9.251665 33 H 6.787031 5.632886 4.704669 6.891765 8.900317 34 H 5.430333 4.169106 3.594724 5.860377 7.370707 35 C 5.141767 4.031940 4.353866 6.080098 6.371576 36 C 6.602957 5.425938 5.581675 7.496635 7.884431 37 H 7.189589 6.125747 6.389647 8.116871 8.260130 38 H 6.911287 5.672645 5.637848 7.704342 8.375466 39 H 7.164631 5.948215 6.081377 8.074521 8.453843 40 H 4.816432 3.884610 4.322289 5.746838 5.879592 11 12 13 14 15 11 H 0.000000 12 H 2.477920 0.000000 13 C 5.557427 3.497924 0.000000 14 C 6.711871 4.471814 1.400264 0.000000 15 C 7.516485 5.426440 2.425993 1.390886 0.000000 16 C 7.346214 5.592706 2.808408 2.414177 1.393054 17 C 6.314818 4.853603 2.427237 2.779678 2.405062 18 C 5.330933 3.754765 1.398101 2.404972 2.778275 19 H 4.656397 3.513532 2.154203 3.391295 3.860891 20 H 6.475874 5.390426 3.404418 3.863441 3.390143 21 H 8.190432 6.544828 3.892073 3.396399 2.152525 22 H 8.462288 6.291638 3.403727 2.144734 1.083778 23 H 7.170477 4.786116 2.156456 1.081269 2.137329 24 C 6.318538 4.603028 2.876261 3.634337 4.834969 25 C 7.264147 5.608529 3.110535 3.673112 4.586957 26 C 8.441176 6.905496 4.486454 4.911974 5.722097 27 C 8.782285 7.338171 5.412067 5.881661 6.848963 28 C 8.029056 6.610280 5.284406 5.858782 7.019338 29 C 6.788935 5.245576 4.179168 4.863293 6.125465 30 H 6.374357 4.887064 4.538350 5.250230 6.593646 31 H 8.554925 7.253135 6.260553 6.825414 8.025958 32 H 9.784007 8.407374 6.451618 6.860360 7.759338 33 H 9.233654 7.727295 5.029964 5.331193 5.913505 34 H 7.252984 5.571374 2.612193 3.101787 3.778811 35 C 5.096628 2.801675 2.966948 3.422399 4.756416 36 C 6.539676 4.190285 3.709272 3.596111 4.863463 37 H 6.723362 4.470399 4.631210 4.492727 5.678164 38 H 7.282228 5.026910 4.216578 4.083232 5.364235 39 H 7.011505 4.556959 3.454179 2.952653 4.072801 40 H 4.645129 2.672144 3.839327 4.465793 5.787315 16 17 18 19 20 16 C 0.000000 17 C 1.390525 0.000000 18 C 2.413593 1.393793 0.000000 19 H 3.388485 2.142068 1.082702 0.000000 20 H 2.150102 1.083790 2.147412 2.458398 0.000000 21 H 1.083668 2.151005 3.396985 4.283021 2.481374 22 H 2.151628 3.389266 3.862033 4.944664 4.289084 23 H 3.387300 3.860839 3.390526 4.294266 4.944621 24 C 5.363510 4.885045 3.696054 3.764393 5.671125 25 C 4.987946 4.589379 3.671494 3.848738 5.308181 26 C 6.122564 5.787381 4.983543 5.104771 6.427395 27 C 7.356458 6.990151 6.041132 6.064980 7.653445 28 C 7.620040 7.193450 6.061934 6.019180 7.916361 29 C 6.740386 6.270525 5.040431 5.002373 7.039620 30 H 7.258512 6.768751 5.464491 5.376596 7.552844 31 H 8.669344 8.238862 7.070284 6.983118 8.960987 32 H 8.253670 7.920630 7.038036 7.052710 8.543949 33 H 6.203599 5.945162 5.362290 5.533763 6.498073 34 H 4.023976 3.655391 2.945625 3.277120 4.358387 35 C 5.549274 5.284833 4.122827 4.369948 6.195464 36 C 5.946959 6.019129 5.048460 5.524062 7.032780 37 H 6.764032 6.860662 5.915369 6.355225 7.854230 38 H 6.494241 6.582613 5.585637 6.040346 7.607375 39 H 5.270725 5.567425 4.807373 5.472205 6.621727 40 H 6.485450 6.077518 4.833415 4.870415 6.904609 21 22 23 24 25 21 H 0.000000 22 H 2.481582 0.000000 23 H 4.280129 2.453235 0.000000 24 C 6.395398 5.594757 3.654629 0.000000 25 C 5.914151 5.304357 3.849010 1.398010 0.000000 26 C 6.958456 6.321882 4.976496 2.424676 1.392521 27 C 8.242264 7.422246 5.776104 2.805268 2.412801 28 C 8.598116 7.633039 5.647411 2.426227 2.780584 29 C 7.775035 6.808919 4.678415 1.399001 2.403503 30 H 8.324121 7.272641 4.981427 2.148295 3.386312 31 H 9.657517 8.610158 6.532806 3.405063 3.864496 32 H 9.087930 8.275542 6.730408 3.888984 3.395639 33 H 6.914652 6.445429 5.476352 3.403056 2.147199 34 H 4.902823 4.541746 3.521955 2.154252 1.082285 35 C 6.594706 5.379893 3.111098 3.108859 4.282913 36 C 6.921781 5.201183 2.848681 3.755103 4.757637 37 H 7.702739 5.939168 3.738536 4.759125 5.827185 38 H 7.469865 5.650938 3.249567 3.550286 4.507180 39 H 6.172716 4.262424 2.063714 4.096812 4.842538 40 H 7.537387 6.446765 4.200354 3.570273 4.888598 26 27 28 29 30 26 C 0.000000 27 C 1.390482 0.000000 28 C 2.406035 1.392433 0.000000 29 C 2.775478 2.409122 1.389286 0.000000 30 H 3.860408 3.391772 2.146927 1.085189 0.000000 31 H 3.390009 2.151248 1.083939 2.146089 2.469826 32 H 2.150350 1.083717 2.151296 3.391772 4.287109 33 H 1.083972 2.149135 3.390120 3.859419 4.944280 34 H 2.141348 3.387812 3.862793 3.389692 4.287185 35 C 5.436716 5.676558 4.854310 3.513343 3.121876 36 C 5.749023 5.920440 5.147640 4.005157 3.666080 37 H 6.794325 6.870889 5.990830 4.862210 4.343042 38 H 5.277270 5.267986 4.470617 3.521289 3.223656 39 H 5.875729 6.249662 5.689655 4.608898 4.479698 40 H 5.957009 6.004865 4.993677 3.655194 2.978639 31 32 33 34 35 31 H 0.000000 32 H 2.480040 0.000000 33 H 4.288209 2.478763 0.000000 34 H 4.946709 4.281741 2.459389 0.000000 35 C 5.452190 6.719246 6.357290 4.539580 0.000000 36 C 5.666783 6.881158 6.618806 5.041231 1.520366 37 H 6.382449 7.803870 7.685320 6.124658 2.144643 38 H 4.896096 6.148771 6.164816 4.969985 2.227931 39 H 6.320890 7.201847 6.618883 4.924382 2.191886 40 H 5.428539 7.019683 6.947912 5.273627 1.089668 36 37 38 39 40 36 C 0.000000 37 H 1.093820 0.000000 38 H 1.101464 1.758851 0.000000 39 H 1.094022 1.740401 1.762233 0.000000 40 H 2.216195 2.452029 2.757008 3.106396 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.044165 0.011161 0.794814 2 6 0 -1.751762 0.068998 0.146669 3 6 0 -2.638845 0.997119 0.705069 4 6 0 -3.953486 1.066803 0.258725 5 6 0 -4.396213 0.221377 -0.753922 6 6 0 -3.517747 -0.696016 -1.320167 7 6 0 -2.201967 -0.771238 -0.874029 8 1 0 -1.528264 -1.490933 -1.320455 9 1 0 -3.855439 -1.357835 -2.108985 10 1 0 -5.421037 0.279086 -1.101847 11 1 0 -4.632501 1.785916 0.701813 12 1 0 -2.289244 1.648047 1.495679 13 6 0 0.868716 1.405842 0.011059 14 6 0 2.077366 1.858082 0.554550 15 6 0 2.762188 2.922105 -0.022894 16 6 0 2.251827 3.554244 -1.154500 17 6 0 1.053104 3.113282 -1.704205 18 6 0 0.368200 2.045395 -1.126984 19 1 0 -0.565918 1.717589 -1.565402 20 1 0 0.645604 3.599124 -2.583126 21 1 0 2.785174 4.384631 -1.602088 22 1 0 3.695687 3.258404 0.413062 23 1 0 2.489076 1.382088 1.433792 24 6 0 0.733998 -1.466882 -0.035691 25 6 0 1.646015 -1.396392 -1.092898 26 6 0 2.232191 -2.551817 -1.603296 27 6 0 1.915234 -3.793961 -1.064726 28 6 0 1.015801 -3.876492 -0.004972 29 6 0 0.440715 -2.721327 0.509796 30 1 0 -0.238333 -2.785580 1.353834 31 1 0 0.771866 -4.840108 0.427306 32 1 0 2.372819 -4.692843 -1.461044 33 1 0 2.937178 -2.479376 -2.423503 34 1 0 1.902591 -0.437469 -1.524148 35 6 0 -0.155776 0.123831 2.482828 36 6 0 1.027044 -0.037488 3.424331 37 1 0 0.689143 0.111123 4.453981 38 1 0 1.523069 -1.020559 3.396901 39 1 0 1.805875 0.713658 3.262823 40 1 0 -1.084491 -0.335170 2.820736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2953574 0.2854398 0.2031324 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.4970213114 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.08D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 8.89D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999855 0.007407 -0.000751 0.015326 Ang= 1.95 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.10778925 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0036 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 15 0.001863218 0.003051297 0.002447205 2 6 0.000638782 -0.000754310 0.000349447 3 6 -0.000523021 -0.000358625 0.000332912 4 6 0.000500697 -0.000001781 -0.000377873 5 6 -0.000392094 0.000074995 -0.000001841 6 6 0.000226780 0.000113215 0.000194376 7 6 -0.000252393 0.000449755 -0.000753485 8 1 -0.000064862 -0.000163152 0.000049390 9 1 0.000020662 -0.000004450 -0.000067715 10 1 -0.000007268 -0.000010529 -0.000054315 11 1 -0.000042838 -0.000015570 -0.000048764 12 1 0.000287888 0.000155773 0.000257173 13 6 0.000487639 0.000959845 -0.001048698 14 6 -0.000097012 0.000820395 0.000056011 15 6 -0.000328733 -0.000409567 0.000992243 16 6 -0.000267414 -0.000953537 0.000296309 17 6 -0.000058297 -0.001175489 -0.000553604 18 6 0.000493717 0.000278408 -0.000346549 19 1 0.000000026 0.000127327 -0.000016864 20 1 -0.000023186 -0.000106598 -0.000007112 21 1 -0.000040142 -0.000080790 0.000045714 22 1 -0.000053082 -0.000058377 0.000083525 23 1 -0.000227987 0.000338519 -0.000225486 24 6 -0.001345275 -0.001588315 -0.001846511 25 6 0.000760045 0.000191147 0.000937482 26 6 -0.000177926 -0.000069770 0.000303147 27 6 0.000221462 0.000065730 -0.000020984 28 6 0.000012325 -0.000192769 0.000052622 29 6 0.000558128 -0.000217339 -0.000006323 30 1 -0.000024507 -0.000080663 -0.000034388 31 1 0.000037031 0.000063274 0.000036019 32 1 0.000031362 0.000069268 -0.000010630 33 1 0.000084854 -0.000019913 -0.000012443 34 1 0.000068084 0.000170606 -0.000136430 35 6 -0.005388382 -0.002856603 -0.002278695 36 6 0.001902866 0.000377484 0.000653491 37 1 -0.000272996 0.000045519 0.000299444 38 1 0.000323066 0.000474368 0.000963367 39 1 -0.000069099 -0.000211029 0.000325421 40 1 0.001137883 0.001502249 -0.000826588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005388382 RMS 0.000875857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003119464 RMS 0.000479294 Search for a local minimum. Step number 4 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.16D-03 DEPred=-1.01D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.4270D+00 8.9862D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 8.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00338 0.00592 0.00711 0.01040 0.01074 Eigenvalues --- 0.01272 0.01672 0.01736 0.01781 0.02109 Eigenvalues --- 0.02116 0.02160 0.02168 0.02174 0.02179 Eigenvalues --- 0.02195 0.02199 0.02205 0.02210 0.02214 Eigenvalues --- 0.02217 0.02219 0.02224 0.02226 0.02235 Eigenvalues --- 0.02244 0.02316 0.02331 0.02362 0.02373 Eigenvalues --- 0.02384 0.02399 0.02406 0.05199 0.06296 Eigenvalues --- 0.06774 0.07073 0.07963 0.13640 0.15490 Eigenvalues --- 0.15949 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16013 0.16531 0.17726 0.19549 Eigenvalues --- 0.21998 0.22000 0.22000 0.22000 0.22006 Eigenvalues --- 0.22050 0.23281 0.23471 0.23549 0.23693 Eigenvalues --- 0.24846 0.25012 0.25095 0.25434 0.25606 Eigenvalues --- 0.27981 0.29236 0.34222 0.34702 0.34920 Eigenvalues --- 0.34996 0.35566 0.35587 0.35640 0.35645 Eigenvalues --- 0.35669 0.35672 0.35674 0.35686 0.35751 Eigenvalues --- 0.35758 0.35777 0.35782 0.35803 0.35855 Eigenvalues --- 0.36051 0.42181 0.42285 0.42500 0.42595 Eigenvalues --- 0.43663 0.44300 0.46067 0.46162 0.46469 Eigenvalues --- 0.46562 0.47125 0.47264 0.47528 0.47733 Eigenvalues --- 0.47947 0.48904 0.49492 0.51753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.02048092D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.11165 -1.11165 Iteration 1 RMS(Cart)= 0.07225545 RMS(Int)= 0.00193440 Iteration 2 RMS(Cart)= 0.00295649 RMS(Int)= 0.00113934 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00113934 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45325 -0.00015 0.00911 -0.00565 0.00345 3.45671 R2 3.48077 -0.00004 0.01301 -0.00535 0.00766 3.48843 R3 3.52518 0.00006 0.02167 -0.00734 0.01433 3.53951 R4 3.20393 -0.00085 0.00137 -0.02349 -0.02212 3.18181 R5 2.64571 0.00007 0.00149 -0.00120 0.00030 2.64600 R6 2.63920 -0.00015 -0.00108 0.00010 -0.00097 2.63823 R7 2.62690 -0.00037 -0.00091 -0.00030 -0.00121 2.62569 R8 2.04492 0.00010 0.00031 0.00009 0.00040 2.04532 R9 2.62951 0.00027 0.00012 0.00078 0.00089 2.63040 R10 2.04799 -0.00006 -0.00010 -0.00010 -0.00020 2.04779 R11 2.62797 -0.00016 -0.00051 -0.00019 -0.00071 2.62726 R12 2.04811 -0.00005 -0.00004 -0.00009 -0.00013 2.04798 R13 2.62935 0.00002 0.00006 0.00017 0.00023 2.62959 R14 2.04778 -0.00005 -0.00014 -0.00001 -0.00015 2.04763 R15 2.04504 0.00002 -0.00015 0.00023 0.00008 2.04512 R16 2.64612 -0.00059 -0.00088 -0.00016 -0.00104 2.64508 R17 2.64203 -0.00087 -0.00251 0.00012 -0.00239 2.63964 R18 2.62839 -0.00147 -0.00182 -0.00101 -0.00282 2.62557 R19 2.04330 -0.00014 0.00135 -0.00131 0.00004 2.04334 R20 2.63249 -0.00101 -0.00211 -0.00010 -0.00222 2.63028 R21 2.04804 -0.00010 -0.00020 -0.00003 -0.00022 2.04782 R22 2.62771 -0.00096 -0.00188 -0.00031 -0.00219 2.62552 R23 2.04784 -0.00010 0.00003 -0.00018 -0.00015 2.04768 R24 2.63389 -0.00154 -0.00203 -0.00097 -0.00300 2.63088 R25 2.04807 -0.00009 -0.00013 0.00003 -0.00010 2.04797 R26 2.04601 -0.00003 -0.00032 0.00028 -0.00004 2.04597 R27 2.64186 -0.00075 -0.00166 -0.00125 -0.00291 2.63895 R28 2.64373 -0.00014 0.00082 -0.00157 -0.00074 2.64299 R29 2.63148 -0.00012 0.00052 -0.00030 0.00021 2.63170 R30 2.04522 0.00019 -0.00085 0.00150 0.00065 2.04587 R31 2.62763 0.00003 -0.00050 0.00045 -0.00005 2.62758 R32 2.04841 -0.00005 0.00000 -0.00002 -0.00002 2.04839 R33 2.63132 0.00015 -0.00010 0.00079 0.00068 2.63200 R34 2.04793 -0.00003 0.00018 -0.00015 0.00004 2.04797 R35 2.62537 -0.00018 0.00090 -0.00072 0.00017 2.62555 R36 2.04835 -0.00007 -0.00033 0.00004 -0.00029 2.04806 R37 2.05071 0.00004 0.00066 -0.00019 0.00047 2.05118 R38 2.87308 -0.00203 -0.01047 -0.00597 -0.01644 2.85663 R39 2.05917 -0.00166 -0.00743 -0.00345 -0.01088 2.04829 R40 2.06702 -0.00022 -0.00154 0.00020 -0.00134 2.06568 R41 2.08146 -0.00088 -0.00328 -0.00030 -0.00358 2.07788 R42 2.06740 -0.00037 0.00064 -0.00151 -0.00087 2.06653 A1 1.86318 0.00010 0.00004 0.00833 0.00828 1.87146 A2 1.83068 0.00032 -0.01089 0.00283 -0.00808 1.82260 A3 1.86451 0.00010 0.00668 -0.00499 0.00161 1.86612 A4 1.77599 0.00048 -0.00764 0.00273 -0.00489 1.77110 A5 1.98881 0.00049 0.00086 0.00823 0.00906 1.99787 A6 2.12159 -0.00137 0.00902 -0.01454 -0.00550 2.11609 A7 2.06189 0.00114 0.00365 0.00397 0.00758 2.06948 A8 2.14290 -0.00132 -0.00148 -0.00596 -0.00747 2.13543 A9 2.07839 0.00019 -0.00216 0.00200 -0.00016 2.07823 A10 2.09946 -0.00002 0.00202 -0.00123 0.00080 2.10026 A11 2.07769 0.00038 0.00004 0.00183 0.00185 2.07954 A12 2.10595 -0.00036 -0.00202 -0.00055 -0.00258 2.10336 A13 2.09916 -0.00009 -0.00077 0.00015 -0.00062 2.09854 A14 2.08808 0.00002 0.00037 -0.00027 0.00010 2.08818 A15 2.09595 0.00007 0.00040 0.00011 0.00051 2.09646 A16 2.08995 0.00006 -0.00059 0.00040 -0.00019 2.08975 A17 2.09685 -0.00002 0.00062 -0.00023 0.00038 2.09723 A18 2.09638 -0.00004 -0.00002 -0.00017 -0.00019 2.09620 A19 2.09725 0.00004 0.00083 -0.00029 0.00054 2.09779 A20 2.09721 0.00003 -0.00023 0.00041 0.00018 2.09739 A21 2.08872 -0.00007 -0.00061 -0.00011 -0.00073 2.08800 A22 2.10209 -0.00017 0.00070 -0.00106 -0.00035 2.10174 A23 2.09545 0.00015 0.00000 0.00069 0.00068 2.09614 A24 2.08563 0.00002 -0.00070 0.00036 -0.00034 2.08529 A25 2.10271 0.00043 -0.00127 0.00270 0.00142 2.10412 A26 2.11215 -0.00069 0.00263 -0.00446 -0.00184 2.11031 A27 2.06827 0.00026 -0.00142 0.00185 0.00042 2.06869 A28 2.10705 -0.00023 0.00130 -0.00160 -0.00031 2.10674 A29 2.09682 0.00041 0.00102 0.00180 0.00281 2.09963 A30 2.07931 -0.00017 -0.00231 -0.00018 -0.00250 2.07681 A31 2.09902 -0.00001 -0.00038 0.00040 0.00003 2.09905 A32 2.08802 -0.00005 0.00008 -0.00053 -0.00045 2.08757 A33 2.09614 0.00006 0.00030 0.00013 0.00043 2.09657 A34 2.08639 0.00014 -0.00081 0.00056 -0.00025 2.08614 A35 2.09777 -0.00005 0.00052 -0.00012 0.00039 2.09816 A36 2.09902 -0.00009 0.00030 -0.00044 -0.00014 2.09888 A37 2.09771 0.00010 0.00107 -0.00018 0.00089 2.09860 A38 2.09736 0.00002 -0.00008 0.00025 0.00017 2.09753 A39 2.08811 -0.00012 -0.00099 -0.00007 -0.00106 2.08705 A40 2.10792 -0.00026 0.00026 -0.00106 -0.00080 2.10712 A41 2.09437 0.00026 0.00133 0.00058 0.00191 2.09628 A42 2.08086 0.00001 -0.00156 0.00045 -0.00112 2.07975 A43 2.17591 -0.00070 0.01034 -0.00704 0.00328 2.17919 A44 2.03691 -0.00018 -0.00970 0.00319 -0.00653 2.03038 A45 2.06784 0.00089 -0.00113 0.00505 0.00390 2.07175 A46 2.10593 -0.00048 -0.00049 -0.00221 -0.00270 2.10323 A47 2.09515 0.00030 0.00205 0.00044 0.00249 2.09765 A48 2.08211 0.00018 -0.00157 0.00177 0.00020 2.08231 A49 2.09821 0.00000 0.00155 -0.00102 0.00052 2.09873 A50 2.08939 -0.00006 -0.00040 0.00001 -0.00039 2.08900 A51 2.09558 0.00006 -0.00115 0.00102 -0.00013 2.09545 A52 2.08860 0.00021 -0.00024 0.00134 0.00109 2.08969 A53 2.09794 -0.00017 -0.00107 -0.00071 -0.00178 2.09616 A54 2.09660 -0.00003 0.00130 -0.00060 0.00069 2.09730 A55 2.09451 -0.00021 -0.00186 0.00031 -0.00155 2.09296 A56 2.09622 0.00013 0.00016 0.00046 0.00062 2.09684 A57 2.09239 0.00008 0.00166 -0.00073 0.00093 2.09332 A58 2.11100 -0.00041 0.00207 -0.00333 -0.00125 2.10975 A59 2.08006 0.00028 -0.00139 0.00108 -0.00031 2.07975 A60 2.09206 0.00013 -0.00069 0.00224 0.00154 2.09361 A61 2.16311 0.00312 0.04700 0.00450 0.04266 2.20577 A62 1.91437 -0.00109 0.04432 -0.01095 0.02399 1.93837 A63 2.01124 -0.00097 0.02685 0.00025 0.01701 2.02825 A64 1.90517 -0.00021 0.00279 -0.00501 -0.00224 1.90293 A65 2.01488 -0.00095 -0.00809 -0.00066 -0.00876 2.00612 A66 1.97096 0.00017 0.00216 0.00195 0.00411 1.97508 A67 1.85857 0.00042 0.00035 0.00039 0.00072 1.85929 A68 1.83962 0.00024 0.00040 0.00240 0.00279 1.84242 A69 1.86348 0.00045 0.00297 0.00122 0.00420 1.86768 D1 -1.38721 -0.00007 -0.03542 0.00087 -0.03456 -1.42177 D2 1.75603 -0.00020 -0.04035 -0.00723 -0.04760 1.70843 D3 3.02025 -0.00076 -0.02255 -0.00640 -0.02895 2.99130 D4 -0.11969 -0.00090 -0.02748 -0.01450 -0.04199 -0.16168 D5 0.74685 0.00063 -0.03075 0.01241 -0.01833 0.72853 D6 -2.39310 0.00050 -0.03568 0.00431 -0.03136 -2.42446 D7 2.83927 0.00036 0.01256 0.05028 0.06287 2.90214 D8 -0.29054 0.00031 0.02213 0.04173 0.06389 -0.22664 D9 -1.52965 0.00094 -0.00240 0.05719 0.05478 -1.47487 D10 1.62373 0.00089 0.00717 0.04864 0.05580 1.67953 D11 0.78536 -0.00011 0.00380 0.04624 0.05001 0.83537 D12 -2.34444 -0.00017 0.01337 0.03768 0.05103 -2.29341 D13 1.81686 -0.00016 -0.04048 -0.02417 -0.06461 1.75225 D14 -1.40238 0.00007 -0.04836 -0.00540 -0.05374 -1.45612 D15 -0.12218 -0.00056 -0.03405 -0.03513 -0.06920 -0.19139 D16 2.94176 -0.00032 -0.04193 -0.01636 -0.05833 2.88342 D17 -2.35466 -0.00067 -0.03479 -0.03833 -0.07311 -2.42777 D18 0.70928 -0.00044 -0.04267 -0.01956 -0.06224 0.64704 D19 3.02104 0.00032 0.08460 0.00730 0.09309 3.11412 D20 0.54509 -0.00066 -0.07626 0.01728 -0.06014 0.48495 D21 -1.20901 0.00080 0.08953 0.01903 0.10974 -1.09927 D22 2.59823 -0.00018 -0.07133 0.02901 -0.04349 2.55474 D23 0.92567 0.00075 0.08728 0.01809 0.10653 1.03220 D24 -1.55028 -0.00023 -0.07359 0.02808 -0.04670 -1.59698 D25 -3.12598 -0.00014 -0.00785 -0.00564 -0.01355 -3.13953 D26 0.00191 -0.00002 -0.00388 -0.00157 -0.00548 -0.00356 D27 0.01403 -0.00002 -0.00310 0.00215 -0.00095 0.01308 D28 -3.14126 0.00010 0.00087 0.00622 0.00712 -3.13415 D29 3.12863 0.00016 0.00834 0.00676 0.01504 -3.13951 D30 -0.00718 0.00018 0.00742 0.00967 0.01704 0.00986 D31 -0.01130 0.00003 0.00335 -0.00142 0.00194 -0.00936 D32 3.13607 0.00005 0.00242 0.00149 0.00393 3.14000 D33 -0.00841 0.00000 0.00159 -0.00184 -0.00026 -0.00867 D34 3.13633 0.00003 0.00273 -0.00076 0.00197 3.13830 D35 -3.13608 -0.00013 -0.00247 -0.00600 -0.00848 3.13863 D36 0.00867 -0.00010 -0.00133 -0.00491 -0.00624 0.00242 D37 -0.00014 0.00001 -0.00028 0.00079 0.00052 0.00038 D38 -3.13915 0.00000 -0.00119 0.00125 0.00007 -3.13908 D39 3.13829 -0.00002 -0.00143 -0.00030 -0.00173 3.13656 D40 -0.00073 -0.00002 -0.00233 0.00017 -0.00217 -0.00290 D41 0.00289 0.00000 0.00050 -0.00005 0.00045 0.00335 D42 3.14128 -0.00001 -0.00177 0.00002 -0.00175 3.13953 D43 -3.14128 0.00001 0.00141 -0.00052 0.00090 -3.14038 D44 -0.00288 -0.00001 -0.00086 -0.00044 -0.00131 -0.00419 D45 0.00291 -0.00002 -0.00205 0.00037 -0.00169 0.00122 D46 3.13876 -0.00004 -0.00113 -0.00253 -0.00367 3.13509 D47 -3.13550 -0.00000 0.00021 0.00029 0.00050 -3.13500 D48 0.00035 -0.00002 0.00114 -0.00260 -0.00148 -0.00113 D49 -3.12691 0.00003 0.00613 -0.00007 0.00604 -3.12087 D50 0.01248 0.00015 0.00814 0.00553 0.01368 0.02615 D51 0.00319 0.00008 -0.00320 0.00823 0.00503 0.00822 D52 -3.14061 0.00020 -0.00119 0.01384 0.01267 -3.12795 D53 3.12471 -0.00001 -0.00642 0.00045 -0.00597 3.11873 D54 -0.00809 0.00000 -0.00984 0.00450 -0.00534 -0.01344 D55 -0.00532 -0.00007 0.00296 -0.00795 -0.00498 -0.01031 D56 -3.13812 -0.00005 -0.00045 -0.00390 -0.00435 3.14071 D57 0.00003 -0.00003 0.00195 -0.00349 -0.00154 -0.00151 D58 3.14038 0.00002 0.00250 -0.00073 0.00176 -3.14104 D59 -3.13938 -0.00015 -0.00005 -0.00904 -0.00908 3.13473 D60 0.00098 -0.00010 0.00049 -0.00629 -0.00578 -0.00481 D61 -0.00118 -0.00003 -0.00040 -0.00170 -0.00210 -0.00328 D62 3.13910 0.00002 -0.00028 0.00147 0.00119 3.14029 D63 -3.14153 -0.00008 -0.00095 -0.00447 -0.00541 3.13624 D64 -0.00125 -0.00003 -0.00083 -0.00129 -0.00212 -0.00337 D65 -0.00094 0.00003 0.00016 0.00199 0.00215 0.00121 D66 3.13914 0.00003 -0.00049 0.00276 0.00227 3.14142 D67 -3.14122 -0.00001 0.00004 -0.00119 -0.00115 3.14082 D68 -0.00113 -0.00001 -0.00061 -0.00042 -0.00103 -0.00216 D69 0.00426 0.00001 -0.00147 0.00292 0.00144 0.00570 D70 3.13713 -0.00000 0.00194 -0.00110 0.00083 3.13796 D71 -3.13584 0.00001 -0.00083 0.00215 0.00132 -3.13452 D72 -0.00297 -0.00000 0.00258 -0.00187 0.00071 -0.00226 D73 3.07971 0.00022 -0.00602 0.01669 0.01067 3.09039 D74 -0.06298 0.00020 -0.00553 0.01584 0.01032 -0.05266 D75 0.01704 0.00002 0.00230 -0.00230 -0.00001 0.01703 D76 -3.12565 -0.00000 0.00280 -0.00315 -0.00036 -3.12601 D77 -3.09543 -0.00014 0.00129 -0.01103 -0.00976 -3.10519 D78 0.03476 -0.00013 0.00023 -0.01176 -0.01155 0.02321 D79 -0.02648 0.00001 -0.00557 0.00597 0.00041 -0.02607 D80 3.10370 0.00002 -0.00663 0.00525 -0.00137 3.10233 D81 0.00018 -0.00005 0.00157 -0.00269 -0.00112 -0.00095 D82 3.14127 0.00001 0.00104 0.00078 0.00182 -3.14009 D83 -3.14032 -0.00003 0.00107 -0.00185 -0.00078 -3.14110 D84 0.00077 0.00003 0.00054 0.00162 0.00217 0.00294 D85 -0.00845 0.00005 -0.00229 0.00417 0.00188 -0.00657 D86 -3.13982 0.00003 -0.00010 0.00152 0.00141 -3.13840 D87 3.13364 -0.00001 -0.00176 0.00068 -0.00107 3.13257 D88 0.00227 -0.00003 0.00043 -0.00197 -0.00154 0.00073 D89 -0.00086 -0.00001 -0.00091 -0.00056 -0.00147 -0.00233 D90 -3.13001 -0.00004 0.00254 -0.00406 -0.00153 -3.13154 D91 3.13052 0.00001 -0.00311 0.00209 -0.00102 3.12950 D92 0.00137 -0.00002 0.00034 -0.00142 -0.00107 0.00029 D93 0.01863 -0.00003 0.00492 -0.00464 0.00027 0.01890 D94 -3.11148 -0.00004 0.00599 -0.00390 0.00208 -3.10940 D95 -3.13538 0.00000 0.00146 -0.00113 0.00033 -3.13505 D96 0.01770 -0.00001 0.00253 -0.00039 0.00213 0.01984 D97 3.11181 -0.00029 -0.07762 0.03123 -0.04661 3.06520 D98 -1.07925 -0.00055 -0.08052 0.02755 -0.05318 -1.13244 D99 1.07173 -0.00056 -0.08122 0.03034 -0.05111 1.02061 D100 -0.72796 0.00081 0.09902 0.01718 0.11641 -0.61155 D101 1.36416 0.00055 0.09612 0.01349 0.10984 1.47401 D102 -2.76804 0.00054 0.09542 0.01628 0.11192 -2.65613 Item Value Threshold Converged? Maximum Force 0.003119 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.273935 0.001800 NO RMS Displacement 0.072792 0.001200 NO Predicted change in Energy=-5.689196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.055755 -0.176581 -0.053226 2 6 0 -0.007470 -0.098427 1.773220 3 6 0 1.189118 -0.218146 2.490449 4 6 0 1.183239 -0.166428 3.878927 5 6 0 -0.012129 0.015329 4.568550 6 6 0 -1.202747 0.144788 3.862454 7 6 0 -1.201434 0.089074 2.472053 8 1 0 -2.135705 0.185124 1.934339 9 1 0 -2.137603 0.284628 4.392164 10 1 0 -0.015009 0.057817 5.651455 11 1 0 2.115467 -0.263365 4.422836 12 1 0 2.116354 -0.356564 1.949593 13 6 0 0.547271 1.497795 -0.655378 14 6 0 0.957677 1.685373 -1.980361 15 6 0 1.351676 2.939463 -2.430289 16 6 0 1.341417 4.030134 -1.565613 17 6 0 0.930504 3.856898 -0.249758 18 6 0 0.533208 2.601094 0.201177 19 1 0 0.219517 2.485250 1.230922 20 1 0 0.918527 4.698771 0.432586 21 1 0 1.650012 5.007589 -1.917059 22 1 0 1.665634 3.064611 -3.459894 23 1 0 0.967518 0.853737 -2.671354 24 6 0 -1.740293 -0.249536 -0.579660 25 6 0 -2.478534 0.837899 -1.051484 26 6 0 -3.793956 0.668451 -1.476200 27 6 0 -4.386655 -0.588701 -1.435671 28 6 0 -3.656724 -1.681955 -0.975378 29 6 0 -2.341112 -1.512396 -0.562114 30 1 0 -1.762175 -2.368989 -0.231585 31 1 0 -4.109101 -2.666478 -0.949737 32 1 0 -5.409490 -0.718389 -1.769549 33 1 0 -4.354372 1.521440 -1.841324 34 1 0 -2.032280 1.823556 -1.089185 35 6 0 1.133937 -1.406143 -0.454083 36 6 0 1.489945 -1.867043 -1.849059 37 1 0 2.273531 -2.626451 -1.784412 38 1 0 0.661747 -2.319360 -2.413460 39 1 0 1.904453 -1.070110 -2.472722 40 1 0 1.170992 -2.160491 0.323379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829210 0.000000 3 C 2.785054 1.400205 0.000000 4 C 4.090617 2.420003 1.389453 0.000000 5 C 4.626257 2.797648 2.411640 1.391948 0.000000 6 C 4.125489 2.419244 2.781211 2.406253 1.390289 7 C 2.833395 1.396092 2.410282 2.780511 2.411469 8 H 2.980561 2.153078 3.395046 3.862693 3.387842 9 H 4.978456 3.397509 3.864761 3.390406 2.149715 10 H 5.709934 3.881389 3.393823 2.151265 1.083743 11 H 4.927990 3.399197 2.143429 1.083644 2.150713 12 H 2.879192 2.146712 1.082336 2.151554 3.395243 13 C 1.845998 2.958674 3.640419 4.871757 5.458943 14 C 2.827398 4.266476 4.864678 6.149089 6.827723 15 C 4.127901 5.361487 5.848981 7.034283 7.706768 16 C 4.651526 5.478350 5.875604 6.875985 7.455112 17 C 4.131920 4.540576 4.917479 5.770361 6.233963 18 C 2.829869 3.170342 3.690406 4.648393 5.104656 19 H 2.959932 2.649716 3.136062 3.869378 4.158597 20 H 4.974882 5.066348 5.337050 5.968040 6.317195 21 H 5.735080 6.514353 6.851777 7.783429 8.351556 22 H 4.970153 6.339524 6.812499 8.033095 8.750367 23 H 2.957611 4.648812 5.276576 6.632756 7.353832 24 C 1.873030 2.926012 4.243584 5.332254 5.436981 25 C 2.906598 3.868051 5.206937 6.223038 6.192298 26 C 4.190371 5.048198 6.430504 7.358456 7.160153 27 C 4.670760 5.451110 6.829420 7.710187 7.453321 28 C 4.110842 4.835225 6.134890 7.020423 6.848283 29 C 2.790760 3.591514 4.843114 5.827137 5.837963 30 H 2.853653 3.500526 4.554748 5.515709 5.638167 31 H 4.934506 5.552725 6.774979 7.587826 7.377585 32 H 5.753974 6.489790 7.870162 8.699081 8.357113 33 H 5.052701 5.880854 7.247117 8.138507 7.887327 34 H 3.071424 3.998404 5.230653 6.243535 6.273807 35 C 1.683742 2.823793 3.175634 4.507139 5.344239 36 C 2.852995 4.300135 4.651956 5.982975 6.854579 37 H 3.730603 4.924491 5.024970 6.270076 7.250060 38 H 3.244909 4.786301 5.361114 6.670922 7.392790 39 H 3.173333 4.756852 5.086317 6.456023 7.377735 40 H 2.306835 2.782610 2.910194 4.076562 4.914819 6 7 8 9 10 6 C 0.000000 7 C 1.391518 0.000000 8 H 2.142351 1.082231 0.000000 9 H 1.083561 2.145107 2.459840 0.000000 10 H 2.149142 3.393697 4.281415 2.478440 0.000000 11 H 3.389862 3.864143 4.946335 4.288338 2.480240 12 H 3.863525 3.388108 4.286451 4.947063 4.291643 13 C 5.030308 3.850102 3.953239 5.844485 6.493523 14 C 6.417112 5.199415 5.210051 7.221629 7.863820 15 C 7.343971 6.219007 6.228819 8.109814 8.688285 16 C 7.143711 6.188763 6.254930 7.850319 8.348968 17 C 5.936397 5.113698 5.258692 6.612249 7.081760 18 C 4.738347 3.804748 3.995480 5.483030 6.039399 19 H 3.798099 3.049781 3.366370 4.515773 5.048618 20 H 6.082974 5.468361 5.653018 6.671046 7.046031 21 H 8.073898 7.182397 7.240241 8.744066 9.195376 22 H 8.388669 7.229239 7.199957 9.156841 9.740742 23 H 6.921222 5.634154 5.593697 7.736857 8.418314 24 C 4.491862 3.117367 2.581757 5.016196 6.472856 25 C 5.123946 3.821915 3.075514 5.482304 7.183793 26 C 5.957333 4.758734 3.822980 6.109708 8.090537 27 C 6.224581 5.086779 4.125839 6.307504 8.352044 28 C 5.723950 4.588003 3.777027 5.914870 7.759112 29 C 4.859931 3.615209 3.025895 5.274048 6.817974 30 H 4.836651 3.696777 3.369606 5.344314 6.599405 31 H 6.285483 5.268419 4.510412 6.413403 8.231593 32 H 7.082458 6.029172 5.025215 7.048262 9.207292 33 H 6.660405 5.531538 4.578630 6.730538 8.781458 34 H 5.293875 4.047363 3.440472 5.694259 7.254202 35 C 5.147618 4.031364 4.350545 6.086690 6.382856 36 C 6.627174 5.453616 5.627684 7.532706 7.888453 37 H 7.186889 6.129188 6.416808 8.129119 8.230117 38 H 6.995388 5.756755 5.744696 7.806000 8.435154 39 H 7.159967 5.953238 6.109065 8.080854 8.423705 40 H 4.844997 3.912256 4.362493 5.786227 5.892019 11 12 13 14 15 11 H 0.000000 12 H 2.474999 0.000000 13 C 5.599034 3.561818 0.000000 14 C 6.792569 4.577835 1.399713 0.000000 15 C 7.603079 5.534609 2.424001 1.389393 0.000000 16 C 7.409104 5.674533 2.805697 2.411883 1.391882 17 C 6.341439 4.898638 2.424204 2.776914 2.402872 18 C 5.341449 3.782995 1.396837 2.403711 2.776508 19 H 4.619289 3.491473 2.154209 3.390726 3.859088 20 H 6.479010 5.412256 3.401139 3.860624 3.388043 21 H 8.257958 6.628922 3.889284 3.394180 2.151640 22 H 8.568268 6.416396 3.401611 2.143017 1.083660 23 H 7.272774 4.913024 2.157679 1.081289 2.134465 24 C 6.316015 4.613274 2.879557 3.603453 4.811945 25 C 7.230893 5.616601 3.122156 3.659040 4.581287 26 C 8.401678 6.907856 4.495310 4.885317 5.704850 27 C 8.758170 7.335054 5.413497 5.833522 6.809233 28 C 8.029403 6.606099 5.280794 5.800137 6.968382 29 C 6.802272 5.245343 4.172853 4.808239 6.078306 30 H 6.413533 4.883685 4.523844 5.185910 6.535291 31 H 8.566490 7.245558 6.253769 6.758183 7.964842 32 H 9.755904 8.402455 6.452585 6.809062 7.715558 33 H 9.180635 7.730993 5.043127 5.316396 5.909032 34 H 7.207040 5.585540 2.635980 3.123001 3.807226 35 C 5.104281 2.800789 2.969437 3.452254 4.778817 36 C 6.503825 4.135661 3.692648 3.594469 4.843495 37 H 6.643726 4.372629 4.611301 4.512393 5.678588 38 H 7.285284 5.000468 4.204120 4.038939 5.303914 39 H 6.945797 4.484520 3.426196 2.954909 4.047720 40 H 4.614832 2.606230 3.837975 4.488139 5.798695 16 17 18 19 20 16 C 0.000000 17 C 1.389365 0.000000 18 C 2.411826 1.392203 0.000000 19 H 3.386139 2.139938 1.082681 0.000000 20 H 2.149118 1.083737 2.145290 2.454717 0.000000 21 H 1.083588 2.149808 3.394906 4.279987 2.480174 22 H 2.150733 3.387199 3.860140 4.942739 4.287196 23 H 3.384075 3.858041 3.390180 4.295242 4.941774 24 C 5.365130 4.909663 3.728888 3.820748 5.707864 25 C 5.004670 4.623707 3.707912 3.899054 5.352460 26 C 6.138482 5.830170 5.027231 5.170806 6.488023 27 C 7.359438 7.031495 6.087620 6.146276 7.719631 28 C 7.612999 7.228284 6.106089 6.103983 7.976776 29 C 6.729611 6.295265 5.075936 5.074739 7.084721 30 H 7.236069 6.783254 5.491612 5.443314 7.588184 31 H 8.656331 8.272970 7.114981 7.073367 9.024121 32 H 8.256198 7.964832 7.086493 7.138056 8.616196 33 H 6.229893 5.993109 5.406098 5.593575 6.562741 34 H 4.059286 3.690150 2.975118 3.300201 4.392029 35 C 5.552626 5.270933 4.104655 4.338012 6.172727 36 C 5.905854 5.969443 5.008300 5.481125 6.974406 37 H 6.725090 6.796522 5.856493 6.280183 7.772387 38 H 6.441807 6.549810 5.573483 6.046599 7.577604 39 H 5.210792 5.492319 4.744238 5.403386 6.533977 40 H 6.474657 6.049405 4.805663 4.828235 6.864776 21 22 23 24 25 21 H 0.000000 22 H 2.481078 0.000000 23 H 4.276593 2.448903 0.000000 24 C 6.396887 5.556947 3.595085 0.000000 25 C 5.931309 5.285151 3.807822 1.396472 0.000000 26 C 6.975619 6.283609 4.912673 2.421573 1.392634 27 C 8.245698 7.353527 5.681083 2.801967 2.413237 28 C 8.590589 7.551835 5.539827 2.425104 2.782730 29 C 7.763707 6.737962 4.581977 1.398609 2.404632 30 H 8.300467 7.189984 4.877465 2.147956 3.386670 31 H 9.643361 8.514331 6.413107 3.404383 3.866492 32 H 9.090938 8.199130 6.629560 3.885700 3.395313 33 H 6.943457 6.421964 5.427457 3.400230 2.147054 34 H 4.937886 4.564543 3.527406 2.154665 1.082628 35 C 6.598681 5.413432 3.170338 3.100758 4.294480 36 C 6.876832 5.191037 2.889938 3.829117 4.868436 37 H 7.660609 5.963637 3.821524 4.817876 5.926300 38 H 7.409943 5.575837 3.198210 3.662893 4.656675 39 H 6.108349 4.257636 2.149067 4.188221 4.987083 40 H 7.525317 6.469893 4.253869 3.597611 4.919312 26 27 28 29 30 26 C 0.000000 27 C 1.390455 0.000000 28 C 2.407086 1.392793 0.000000 29 C 2.775320 2.408435 1.389379 0.000000 30 H 3.860471 3.392217 2.148153 1.085435 0.000000 31 H 3.390904 2.151819 1.083784 2.146612 2.472307 32 H 2.149263 1.083737 2.152058 3.391649 4.288673 33 H 1.083961 2.149022 3.390917 3.859243 4.944308 34 H 2.141856 3.388527 3.865278 3.391423 4.287874 35 C 5.443601 5.666450 4.826826 3.478351 3.060072 36 C 5.872594 6.028223 5.223579 4.056969 3.666668 37 H 6.911279 6.973673 6.059253 4.902047 4.331799 38 H 5.445985 5.425643 4.596037 3.618817 3.261662 39 H 6.040489 6.394158 5.791639 4.676629 4.489314 40 H 5.991002 6.037567 5.022212 3.679538 2.992478 31 32 33 34 35 31 H 0.000000 32 H 2.481562 0.000000 33 H 4.288793 2.476946 0.000000 34 H 4.949044 4.281346 2.459491 0.000000 35 C 5.415124 6.709686 6.373124 4.567191 0.000000 36 C 5.726883 6.994850 6.755584 5.157906 1.511665 37 H 6.437102 7.916422 7.819037 6.231044 2.134854 38 H 5.002396 6.311707 6.343542 5.116174 2.212710 39 H 6.405522 7.356080 6.803505 5.077927 2.186668 40 H 5.454927 7.054271 6.983710 5.303670 1.083910 36 37 38 39 40 36 C 0.000000 37 H 1.093109 0.000000 38 H 1.099568 1.757230 0.000000 39 H 1.093561 1.741317 1.763081 0.000000 40 H 2.215250 2.423942 2.788343 3.089511 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.041044 0.021147 0.802455 2 6 0 -1.747298 0.149600 0.155765 3 6 0 -2.609216 1.095763 0.723609 4 6 0 -3.913663 1.222881 0.262265 5 6 0 -4.371581 0.416965 -0.776161 6 6 0 -3.518195 -0.517850 -1.351276 7 6 0 -2.212503 -0.651136 -0.888974 8 1 0 -1.559983 -1.386738 -1.341006 9 1 0 -3.867830 -1.150187 -2.158747 10 1 0 -5.388543 0.518746 -1.136614 11 1 0 -4.572077 1.956769 0.711916 12 1 0 -2.247651 1.721982 1.528948 13 6 0 0.949246 1.357314 0.001398 14 6 0 2.212285 1.701422 0.496899 15 6 0 2.949824 2.723111 -0.088422 16 6 0 2.440336 3.419086 -1.180839 17 6 0 1.190128 3.082331 -1.684738 18 6 0 0.451545 2.057052 -1.100334 19 1 0 -0.522158 1.811458 -1.505035 20 1 0 0.783180 3.617364 -2.534808 21 1 0 3.015728 4.216562 -1.635942 22 1 0 3.926016 2.974399 0.309349 23 1 0 2.630638 1.170054 1.340590 24 6 0 0.657626 -1.507321 -0.024519 25 6 0 1.506512 -1.497461 -1.133316 26 6 0 2.022333 -2.687959 -1.639352 27 6 0 1.697339 -3.901460 -1.043399 28 6 0 0.858768 -3.922280 0.068463 29 6 0 0.353842 -2.732399 0.577980 30 1 0 -0.275420 -2.745259 1.462306 31 1 0 0.608613 -4.863566 0.543849 32 1 0 2.102468 -4.826207 -1.437351 33 1 0 2.681194 -2.664823 -2.499782 34 1 0 1.769201 -0.561324 -1.609471 35 6 0 -0.142355 0.137880 2.479087 36 6 0 1.008801 0.051892 3.455088 37 1 0 0.635067 0.241618 4.464649 38 1 0 1.517266 -0.922505 3.487716 39 1 0 1.778537 0.808710 3.280137 40 1 0 -1.101217 -0.218833 2.837137 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2945326 0.2846587 0.2036527 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1712.9509886635 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.09D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 8.86D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999670 0.005077 -0.001487 0.025150 Ang= 2.95 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.10860958 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0036 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 15 -0.000929629 0.004403349 0.001965457 2 6 0.000578303 -0.000217182 -0.000335100 3 6 -0.000311829 0.000073370 -0.000315605 4 6 0.000009744 0.000033712 0.000073653 5 6 -0.000090966 0.000028729 -0.000021144 6 6 -0.000052958 -0.000102058 0.000155875 7 6 -0.000328247 0.000252494 -0.000135665 8 1 0.000028845 -0.000066154 0.000073449 9 1 -0.000003136 0.000030300 0.000030250 10 1 0.000037625 0.000020375 -0.000004963 11 1 -0.000014531 -0.000072370 0.000022162 12 1 -0.000024039 0.000011009 0.000059137 13 6 -0.000336902 -0.001249314 -0.000209312 14 6 -0.000621393 -0.000257433 -0.000292379 15 6 0.000078691 0.000017039 0.000036974 16 6 -0.000009906 0.000041457 -0.000097840 17 6 -0.000020184 0.000005073 0.000113384 18 6 0.000706209 0.000055992 0.000638459 19 1 0.000038240 -0.000028598 -0.000056684 20 1 -0.000078562 0.000041702 -0.000038398 21 1 0.000013483 -0.000037187 0.000001071 22 1 0.000057526 -0.000002651 -0.000000237 23 1 -0.000228736 -0.000257959 -0.000205910 24 6 0.001245078 -0.002499339 -0.001343763 25 6 0.000106389 0.000372233 0.000798629 26 6 -0.000137189 0.000209398 0.000053269 27 6 0.000092197 -0.000136437 0.000090476 28 6 -0.000069170 0.000347910 -0.000129292 29 6 0.000216626 0.000028033 -0.000065046 30 1 0.000033701 0.000173341 0.000008251 31 1 -0.000032379 -0.000031635 -0.000021773 32 1 0.000012588 -0.000041736 0.000026167 33 1 -0.000033297 -0.000017018 0.000005114 34 1 0.000176264 0.000051135 -0.000127795 35 6 -0.001085277 -0.001167888 -0.000760490 36 6 0.000946421 0.000039261 -0.000433325 37 1 -0.000026988 -0.000205487 -0.000090618 38 1 -0.000139939 -0.000025308 -0.000349126 39 1 -0.000010129 0.000391671 -0.000039785 40 1 0.000207458 -0.000211832 0.000922477 ------------------------------------------------------------------- Cartesian Forces: Max 0.004403349 RMS 0.000610503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586680 RMS 0.000319895 Search for a local minimum. Step number 5 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.20D-04 DEPred=-5.69D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.5113D+00 1.1356D+00 Trust test= 1.44D+00 RLast= 3.79D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00225 0.00360 0.00678 0.01026 0.01069 Eigenvalues --- 0.01356 0.01676 0.01742 0.01787 0.02110 Eigenvalues --- 0.02115 0.02163 0.02170 0.02174 0.02180 Eigenvalues --- 0.02195 0.02200 0.02205 0.02210 0.02214 Eigenvalues --- 0.02217 0.02221 0.02225 0.02225 0.02236 Eigenvalues --- 0.02242 0.02316 0.02330 0.02362 0.02374 Eigenvalues --- 0.02383 0.02401 0.02406 0.05376 0.06351 Eigenvalues --- 0.06518 0.07095 0.08005 0.14530 0.15579 Eigenvalues --- 0.15974 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16135 0.16574 0.17799 0.21483 Eigenvalues --- 0.21991 0.22000 0.22000 0.22003 0.22006 Eigenvalues --- 0.22045 0.23044 0.23473 0.23514 0.23696 Eigenvalues --- 0.24826 0.25078 0.25368 0.25567 0.26102 Eigenvalues --- 0.28027 0.30127 0.34672 0.34752 0.34941 Eigenvalues --- 0.35358 0.35569 0.35596 0.35640 0.35645 Eigenvalues --- 0.35670 0.35672 0.35679 0.35687 0.35751 Eigenvalues --- 0.35761 0.35774 0.35782 0.35806 0.35855 Eigenvalues --- 0.36239 0.42181 0.42256 0.42509 0.42638 Eigenvalues --- 0.43656 0.44301 0.46078 0.46191 0.46470 Eigenvalues --- 0.46556 0.47127 0.47288 0.47548 0.47735 Eigenvalues --- 0.47946 0.49033 0.49492 0.52511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.02411418D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.23562 -0.88839 -0.34723 Iteration 1 RMS(Cart)= 0.12359149 RMS(Int)= 0.00477036 Iteration 2 RMS(Cart)= 0.00759134 RMS(Int)= 0.00199326 Iteration 3 RMS(Cart)= 0.00002305 RMS(Int)= 0.00199322 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00199322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45671 -0.00039 0.00711 -0.00462 0.00249 3.45920 R2 3.48843 -0.00159 0.01353 -0.01294 0.00059 3.48902 R3 3.53951 -0.00129 0.02448 -0.01405 0.01043 3.54995 R4 3.18181 0.00097 -0.02691 0.00985 -0.01705 3.16476 R5 2.64600 -0.00038 0.00083 -0.00175 -0.00091 2.64509 R6 2.63823 0.00038 -0.00153 0.00171 0.00018 2.63841 R7 2.62569 0.00014 -0.00178 0.00109 -0.00069 2.62500 R8 2.04532 -0.00005 0.00059 -0.00045 0.00014 2.04546 R9 2.63040 0.00005 0.00114 -0.00023 0.00090 2.63130 R10 2.04779 0.00000 -0.00028 0.00013 -0.00014 2.04765 R11 2.62726 -0.00006 -0.00103 0.00016 -0.00089 2.62638 R12 2.04798 -0.00000 -0.00017 0.00008 -0.00009 2.04789 R13 2.62959 0.00012 0.00031 0.00036 0.00066 2.63025 R14 2.04763 0.00002 -0.00023 0.00021 -0.00002 2.04761 R15 2.04512 -0.00007 0.00005 -0.00027 -0.00022 2.04490 R16 2.64508 0.00003 -0.00156 0.00097 -0.00059 2.64449 R17 2.63964 0.00027 -0.00373 0.00259 -0.00115 2.63849 R18 2.62557 0.00004 -0.00405 0.00220 -0.00185 2.62372 R19 2.04334 0.00033 0.00047 0.00119 0.00166 2.04500 R20 2.63028 0.00013 -0.00340 0.00210 -0.00129 2.62898 R21 2.04782 0.00002 -0.00034 0.00028 -0.00006 2.04776 R22 2.62552 0.00023 -0.00330 0.00227 -0.00102 2.62450 R23 2.04768 -0.00003 -0.00018 0.00004 -0.00014 2.04754 R24 2.63088 0.00003 -0.00435 0.00237 -0.00198 2.62891 R25 2.04797 0.00001 -0.00017 0.00021 0.00005 2.04801 R26 2.04597 -0.00006 -0.00015 -0.00013 -0.00028 2.04569 R27 2.63895 0.00003 -0.00411 0.00159 -0.00251 2.63644 R28 2.64299 -0.00048 -0.00066 -0.00158 -0.00223 2.64076 R29 2.63170 0.00004 0.00042 0.00018 0.00060 2.63230 R30 2.04587 0.00012 0.00053 0.00039 0.00093 2.04680 R31 2.62758 0.00006 -0.00022 0.00028 0.00005 2.62763 R32 2.04839 0.00000 -0.00002 0.00009 0.00007 2.04846 R33 2.63200 -0.00009 0.00081 -0.00044 0.00036 2.63235 R34 2.04797 -0.00002 0.00010 -0.00005 0.00005 2.04802 R35 2.62555 0.00007 0.00050 0.00014 0.00064 2.62618 R36 2.04806 0.00004 -0.00046 0.00036 -0.00010 2.04796 R37 2.05118 -0.00012 0.00078 -0.00076 0.00002 2.05120 R38 2.85663 0.00096 -0.02359 0.01205 -0.01153 2.84510 R39 2.04829 0.00082 -0.01576 0.00849 -0.00727 2.04102 R40 2.06568 0.00012 -0.00214 0.00126 -0.00089 2.06479 R41 2.07788 0.00029 -0.00545 0.00358 -0.00187 2.07601 R42 2.06653 0.00030 -0.00088 0.00170 0.00082 2.06735 A1 1.87146 0.00041 0.01024 0.00829 0.01835 1.88981 A2 1.82260 0.00022 -0.01338 0.00898 -0.00431 1.81829 A3 1.86612 0.00044 0.00407 0.00515 0.00898 1.87510 A4 1.77110 0.00046 -0.00843 0.00157 -0.00683 1.76427 A5 1.99787 -0.00037 0.01146 -0.00955 0.00158 1.99945 A6 2.11609 -0.00099 -0.00398 -0.01096 -0.01493 2.10116 A7 2.06948 0.00033 0.01051 -0.00177 0.00866 2.07814 A8 2.13543 -0.00034 -0.00969 0.00150 -0.00826 2.12716 A9 2.07823 0.00002 -0.00088 0.00032 -0.00058 2.07764 A10 2.10026 -0.00002 0.00162 -0.00079 0.00083 2.10110 A11 2.07954 0.00005 0.00230 -0.00085 0.00143 2.08097 A12 2.10336 -0.00003 -0.00382 0.00161 -0.00225 2.10112 A13 2.09854 0.00007 -0.00100 0.00082 -0.00018 2.09836 A14 2.08818 -0.00001 0.00023 -0.00013 0.00010 2.08828 A15 2.09646 -0.00006 0.00076 -0.00068 0.00007 2.09653 A16 2.08975 0.00002 -0.00042 0.00013 -0.00030 2.08946 A17 2.09723 -0.00005 0.00067 -0.00049 0.00018 2.09741 A18 2.09620 0.00002 -0.00024 0.00036 0.00012 2.09632 A19 2.09779 -0.00009 0.00093 -0.00084 0.00008 2.09787 A20 2.09739 0.00002 0.00015 -0.00004 0.00011 2.09750 A21 2.08800 0.00007 -0.00109 0.00089 -0.00020 2.08780 A22 2.10174 0.00000 -0.00022 0.00034 0.00014 2.10188 A23 2.09614 0.00004 0.00085 -0.00012 0.00072 2.09685 A24 2.08529 -0.00005 -0.00064 -0.00024 -0.00090 2.08439 A25 2.10412 -0.00091 0.00135 -0.00599 -0.00465 2.09947 A26 2.11031 0.00053 -0.00146 0.00388 0.00241 2.11272 A27 2.06869 0.00039 0.00007 0.00209 0.00216 2.07085 A28 2.10674 -0.00023 0.00002 -0.00139 -0.00138 2.10535 A29 2.09963 0.00003 0.00379 -0.00164 0.00212 2.10175 A30 2.07681 0.00020 -0.00382 0.00303 -0.00081 2.07600 A31 2.09905 0.00001 -0.00009 0.00015 0.00006 2.09911 A32 2.08757 0.00000 -0.00054 0.00023 -0.00032 2.08725 A33 2.09657 -0.00001 0.00062 -0.00038 0.00024 2.09681 A34 2.08614 0.00014 -0.00056 0.00087 0.00030 2.08644 A35 2.09816 -0.00009 0.00064 -0.00066 -0.00002 2.09814 A36 2.09888 -0.00005 -0.00008 -0.00020 -0.00029 2.09859 A37 2.09860 -0.00004 0.00143 -0.00065 0.00078 2.09938 A38 2.09753 -0.00001 0.00019 -0.00032 -0.00013 2.09740 A39 2.08705 0.00004 -0.00162 0.00097 -0.00065 2.08640 A40 2.10712 -0.00027 -0.00091 -0.00106 -0.00197 2.10515 A41 2.09628 0.00010 0.00278 -0.00063 0.00215 2.09843 A42 2.07975 0.00016 -0.00187 0.00169 -0.00017 2.07957 A43 2.17919 -0.00110 0.00728 -0.00773 -0.00056 2.17863 A44 2.03038 0.00079 -0.01110 0.00820 -0.00302 2.02736 A45 2.07175 0.00033 0.00447 0.00023 0.00465 2.07640 A46 2.10323 -0.00006 -0.00349 0.00114 -0.00231 2.10092 A47 2.09765 -0.00006 0.00372 -0.00208 0.00163 2.09928 A48 2.08231 0.00012 -0.00024 0.00093 0.00068 2.08299 A49 2.09873 -0.00021 0.00113 -0.00169 -0.00056 2.09817 A50 2.08900 0.00014 -0.00061 0.00131 0.00070 2.08971 A51 2.09545 0.00007 -0.00052 0.00037 -0.00015 2.09530 A52 2.08969 0.00008 0.00127 0.00003 0.00129 2.09098 A53 2.09616 0.00001 -0.00254 0.00100 -0.00153 2.09463 A54 2.09730 -0.00009 0.00126 -0.00102 0.00025 2.09754 A55 2.09296 0.00012 -0.00250 0.00183 -0.00067 2.09229 A56 2.09684 -0.00008 0.00081 -0.00099 -0.00018 2.09666 A57 2.09332 -0.00004 0.00167 -0.00081 0.00086 2.09418 A58 2.10975 -0.00026 -0.00090 -0.00145 -0.00233 2.10742 A59 2.07975 -0.00001 -0.00081 -0.00062 -0.00145 2.07830 A60 2.09361 0.00027 0.00169 0.00208 0.00376 2.09736 A61 2.20577 -0.00015 0.06740 -0.01841 0.03266 2.23843 A62 1.93837 -0.00028 0.04349 -0.00654 0.02030 1.95866 A63 2.02825 0.00060 0.02940 0.00724 0.01954 2.04779 A64 1.90293 0.00021 -0.00190 0.00253 0.00060 1.90353 A65 2.00612 0.00028 -0.01335 0.00849 -0.00488 2.00125 A66 1.97508 -0.00042 0.00575 -0.00609 -0.00033 1.97475 A67 1.85929 -0.00016 0.00099 -0.00116 -0.00022 1.85907 A68 1.84242 0.00015 0.00358 0.00003 0.00360 1.84601 A69 1.86768 -0.00005 0.00611 -0.00421 0.00191 1.86959 D1 -1.42177 0.00021 -0.05377 0.01102 -0.04284 -1.46462 D2 1.70843 0.00020 -0.07142 0.01637 -0.05515 1.65327 D3 2.99130 -0.00054 -0.04282 0.00263 -0.04016 2.95114 D4 -0.16168 -0.00055 -0.06047 0.00798 -0.05247 -0.21416 D5 0.72853 0.00026 -0.03225 0.00728 -0.02489 0.70364 D6 -2.42446 0.00024 -0.04990 0.01263 -0.03720 -2.46165 D7 2.90214 0.00059 0.08161 0.04833 0.13002 3.03216 D8 -0.22664 0.00062 0.08586 0.05019 0.13612 -0.09053 D9 -1.47487 0.00115 0.06694 0.06147 0.12841 -1.34646 D10 1.67953 0.00117 0.07119 0.06333 0.13451 1.81404 D11 0.83537 -0.00002 0.06298 0.04192 0.10484 0.94021 D12 -2.29341 0.00000 0.06723 0.04378 0.11094 -2.18248 D13 1.75225 -0.00023 -0.09248 -0.01286 -0.10531 1.64695 D14 -1.45612 0.00002 -0.08151 -0.00045 -0.08199 -1.53812 D15 -0.19139 -0.00091 -0.09614 -0.02523 -0.12133 -0.31272 D16 2.88342 -0.00066 -0.08518 -0.01282 -0.09802 2.78540 D17 -2.42777 -0.00010 -0.10120 -0.00546 -0.10664 -2.53440 D18 0.64704 0.00015 -0.09023 0.00695 -0.08332 0.56372 D19 3.11412 0.00032 0.14144 0.01619 0.15883 -3.01023 D20 0.48495 -0.00021 -0.09813 0.05142 -0.04796 0.43699 D21 -1.09927 0.00092 0.16356 0.02439 0.18917 -0.91010 D22 2.55474 0.00039 -0.07602 0.05962 -0.01762 2.53712 D23 1.03220 0.00032 0.15889 0.00709 0.16722 1.19942 D24 -1.59698 -0.00021 -0.08069 0.04232 -0.03957 -1.63655 D25 -3.13953 0.00001 -0.01919 0.00796 -0.01137 3.13229 D26 -0.00356 -0.00001 -0.00798 0.00138 -0.00669 -0.01026 D27 0.01308 0.00003 -0.00215 0.00278 0.00064 0.01372 D28 -3.13415 0.00000 0.00906 -0.00380 0.00532 -3.12883 D29 -3.13951 -0.00001 0.02119 -0.00833 0.01274 -3.12677 D30 0.00986 0.00003 0.02337 -0.00575 0.01751 0.02737 D31 -0.00936 -0.00002 0.00344 -0.00296 0.00049 -0.00887 D32 3.14000 0.00002 0.00561 -0.00039 0.00526 -3.13792 D33 -0.00867 -0.00002 0.00017 -0.00193 -0.00178 -0.01045 D34 3.13830 -0.00004 0.00329 -0.00433 -0.00105 3.13726 D35 3.13863 -0.00000 -0.01125 0.00475 -0.00653 3.13210 D36 0.00242 -0.00002 -0.00813 0.00234 -0.00580 -0.00337 D37 0.00038 0.00002 0.00055 0.00121 0.00178 0.00216 D38 -3.13908 0.00001 -0.00028 0.00099 0.00072 -3.13836 D39 3.13656 0.00004 -0.00258 0.00363 0.00104 3.13761 D40 -0.00290 0.00003 -0.00341 0.00340 -0.00002 -0.00291 D41 0.00335 -0.00002 0.00072 -0.00139 -0.00066 0.00269 D42 3.13953 0.00000 -0.00272 0.00076 -0.00197 3.13756 D43 -3.14038 -0.00001 0.00155 -0.00117 0.00040 -3.13998 D44 -0.00419 0.00001 -0.00189 0.00098 -0.00091 -0.00511 D45 0.00122 0.00002 -0.00273 0.00229 -0.00048 0.00074 D46 3.13509 -0.00002 -0.00489 -0.00027 -0.00521 3.12988 D47 -3.13500 0.00000 0.00069 0.00015 0.00083 -3.13417 D48 -0.00113 -0.00004 -0.00147 -0.00241 -0.00390 -0.00503 D49 -3.12087 0.00006 0.00938 0.00289 0.01226 -3.10861 D50 0.02615 0.00011 0.01944 0.00148 0.02094 0.04709 D51 0.00822 0.00004 0.00522 0.00109 0.00631 0.01453 D52 -3.12795 0.00009 0.01528 -0.00032 0.01499 -3.11295 D53 3.11873 -0.00001 -0.00939 0.00046 -0.00893 3.10980 D54 -0.01344 -0.00003 -0.00968 -0.00018 -0.00986 -0.02330 D55 -0.01031 0.00002 -0.00523 0.00234 -0.00288 -0.01319 D56 3.14071 -0.00000 -0.00552 0.00171 -0.00381 3.13690 D57 -0.00151 -0.00007 -0.00129 -0.00349 -0.00477 -0.00628 D58 -3.14104 -0.00003 0.00295 -0.00302 -0.00007 -3.14112 D59 3.13473 -0.00011 -0.01123 -0.00211 -0.01332 3.12141 D60 -0.00481 -0.00008 -0.00699 -0.00164 -0.00862 -0.01343 D61 -0.00328 0.00003 -0.00272 0.00243 -0.00028 -0.00357 D62 3.14029 0.00003 0.00139 0.00133 0.00272 -3.14018 D63 3.13624 -0.00001 -0.00699 0.00196 -0.00501 3.13124 D64 -0.00337 -0.00000 -0.00287 0.00086 -0.00201 -0.00537 D65 0.00121 0.00004 0.00271 0.00099 0.00370 0.00490 D66 3.14142 0.00003 0.00265 0.00120 0.00385 -3.13792 D67 3.14082 0.00003 -0.00141 0.00209 0.00069 3.14151 D68 -0.00216 0.00003 -0.00146 0.00230 0.00084 -0.00131 D69 0.00570 -0.00006 0.00132 -0.00341 -0.00210 0.00360 D70 3.13796 -0.00004 0.00163 -0.00280 -0.00117 3.13679 D71 -3.13452 -0.00006 0.00137 -0.00362 -0.00225 -3.13677 D72 -0.00226 -0.00004 0.00168 -0.00300 -0.00132 -0.00358 D73 3.09039 0.00026 0.01131 0.01041 0.02178 3.11217 D74 -0.05266 0.00027 0.01103 0.01184 0.02293 -0.02973 D75 0.01703 -0.00001 0.00071 -0.00254 -0.00186 0.01517 D76 -3.12601 -0.00000 0.00043 -0.00111 -0.00071 -3.12672 D77 -3.10519 -0.00013 -0.01166 -0.00662 -0.01826 -3.12346 D78 0.02321 -0.00012 -0.01419 -0.00599 -0.02017 0.00304 D79 -0.02607 0.00005 -0.00123 0.00464 0.00342 -0.02265 D80 3.10233 0.00006 -0.00376 0.00527 0.00152 3.10385 D81 -0.00095 -0.00002 -0.00090 0.00028 -0.00061 -0.00156 D82 -3.14009 -0.00001 0.00257 -0.00068 0.00190 -3.13819 D83 -3.14110 -0.00002 -0.00063 -0.00114 -0.00175 3.14034 D84 0.00294 -0.00001 0.00285 -0.00209 0.00077 0.00371 D85 -0.00657 0.00001 0.00161 0.00003 0.00163 -0.00493 D86 -3.13840 0.00001 0.00172 -0.00042 0.00129 -3.13711 D87 3.13257 0.00000 -0.00188 0.00098 -0.00089 3.13168 D88 0.00073 -0.00000 -0.00177 0.00054 -0.00123 -0.00049 D89 -0.00233 0.00002 -0.00210 0.00201 -0.00010 -0.00243 D90 -3.13154 -0.00001 -0.00109 -0.00055 -0.00164 -3.13317 D91 3.12950 0.00003 -0.00223 0.00246 0.00023 3.12973 D92 0.00029 -0.00001 -0.00122 -0.00009 -0.00130 -0.00101 D93 0.01890 -0.00006 0.00187 -0.00438 -0.00250 0.01640 D94 -3.10940 -0.00007 0.00444 -0.00500 -0.00054 -3.10994 D95 -3.13505 -0.00002 0.00086 -0.00184 -0.00098 -3.13603 D96 0.01984 -0.00003 0.00343 -0.00245 0.00098 0.02082 D97 3.06520 -0.00012 -0.08184 0.02534 -0.05669 3.00850 D98 -1.13244 0.00001 -0.09087 0.03129 -0.05974 -1.19217 D99 1.02061 -0.00019 -0.08852 0.02734 -0.06137 0.95925 D100 -0.61155 0.00019 0.17477 -0.01539 0.15954 -0.45200 D101 1.47401 0.00033 0.16575 -0.00945 0.15650 1.63050 D102 -2.65613 0.00013 0.16809 -0.01340 0.15487 -2.50126 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.547796 0.001800 NO RMS Displacement 0.125346 0.001200 NO Predicted change in Energy=-6.623919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.048487 -0.185624 -0.041112 2 6 0 -0.029864 -0.107413 1.786064 3 6 0 1.147343 -0.273111 2.524951 4 6 0 1.121164 -0.207859 3.912259 5 6 0 -0.076135 0.035679 4.580095 6 6 0 -1.247402 0.210998 3.852775 7 6 0 -1.225618 0.140489 2.462864 8 1 0 -2.146786 0.268041 1.909555 9 1 0 -2.183917 0.397184 4.364981 10 1 0 -0.095016 0.089382 5.662293 11 1 0 2.038869 -0.341861 4.472600 12 1 0 2.078157 -0.453562 2.002807 13 6 0 0.537139 1.479498 -0.671554 14 6 0 0.800234 1.669550 -2.032799 15 6 0 1.205995 2.909226 -2.508463 16 6 0 1.349115 3.982813 -1.635333 17 6 0 1.079154 3.807479 -0.284330 18 6 0 0.673996 2.565861 0.194786 19 1 0 0.472749 2.448658 1.251970 20 1 0 1.184012 4.637721 0.404322 21 1 0 1.664556 4.950196 -2.007717 22 1 0 1.404782 3.037707 -3.565926 23 1 0 0.677637 0.854164 -2.733656 24 6 0 -1.750712 -0.260661 -0.576093 25 6 0 -2.521507 0.844920 -0.936638 26 6 0 -3.840294 0.678474 -1.353067 27 6 0 -4.399494 -0.593116 -1.414646 28 6 0 -3.634904 -1.703440 -1.063959 29 6 0 -2.316675 -1.535779 -0.657176 30 1 0 -1.707620 -2.399887 -0.411076 31 1 0 -4.062980 -2.697602 -1.117484 32 1 0 -5.424564 -0.719204 -1.743090 33 1 0 -4.428754 1.544458 -1.633848 34 1 0 -2.099758 1.841687 -0.895062 35 6 0 1.104800 -1.420621 -0.445664 36 6 0 1.630944 -1.788526 -1.807476 37 1 0 2.401877 -2.554913 -1.697138 38 1 0 0.878197 -2.199318 -2.494129 39 1 0 2.114134 -0.952687 -2.321989 40 1 0 1.179366 -2.165738 0.332652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830527 0.000000 3 C 2.792816 1.399724 0.000000 4 C 4.096373 2.419847 1.389088 0.000000 5 C 4.628181 2.798075 2.411611 1.392423 0.000000 6 C 4.122984 2.419727 2.780698 2.406052 1.389820 7 C 2.828355 1.396188 2.409536 2.780193 2.411424 8 H 2.971555 2.153503 3.394532 3.862227 3.387237 9 H 4.973626 3.397849 3.864234 3.390368 2.149350 10 H 5.711835 3.881768 3.393785 2.151759 1.083694 11 H 4.935547 3.398837 2.143101 1.083569 2.151123 12 H 2.892915 2.147219 1.082410 2.149933 3.394517 13 C 1.846312 2.979877 3.696164 4.919308 5.480924 14 C 2.823758 4.293061 4.966639 6.242705 6.867891 15 C 4.123801 5.391699 5.955330 7.137862 7.755564 16 C 4.648553 5.507948 5.954961 6.956254 7.499517 17 C 4.131138 4.565395 4.954586 5.808275 6.262891 18 C 2.831533 3.189668 3.703173 4.659731 5.118150 19 H 2.965047 2.659206 3.079543 3.815057 4.147307 20 H 4.975187 5.089107 5.349269 5.982409 6.340650 21 H 5.732003 6.545475 6.935094 7.870637 8.401295 22 H 4.965250 6.371325 6.937331 8.157045 8.806982 23 H 2.954112 4.674725 5.398547 6.744834 7.397908 24 C 1.878551 2.926532 4.244450 5.328767 5.429393 25 C 2.910130 3.811605 5.166533 6.155420 6.088437 26 C 4.194104 4.999114 6.389136 7.288711 7.055813 27 C 4.673027 5.438209 6.811037 7.681276 7.417799 28 C 4.113070 4.864796 6.147845 7.044124 6.895267 29 C 2.792211 3.638565 4.870286 5.870420 5.909188 30 H 2.850219 3.591340 4.614569 5.612328 5.788394 31 H 4.936879 5.604078 6.803893 7.640188 7.471824 32 H 5.756363 6.475492 7.848894 8.665506 8.316141 33 H 5.057240 5.811601 7.189716 8.039372 7.735295 34 H 3.074764 3.907926 5.168415 6.138835 6.110160 35 C 1.674717 2.827117 3.184830 4.523555 5.364110 36 C 2.862430 4.300925 4.615222 5.955984 6.858783 37 H 3.727518 4.902684 4.960495 6.214034 7.228787 38 H 3.280346 4.849814 5.382739 6.713177 7.480014 39 H 3.171385 4.710342 4.988922 6.356619 7.308414 40 H 2.310722 2.794878 2.896418 4.080473 4.946038 6 7 8 9 10 6 C 0.000000 7 C 1.391869 0.000000 8 H 2.142020 1.082114 0.000000 9 H 1.083550 2.145293 2.459101 0.000000 10 H 2.148753 3.393703 4.280739 2.478158 0.000000 11 H 3.389604 3.863751 4.945795 4.288320 2.480888 12 H 3.863077 3.388138 4.287138 4.946607 4.290607 13 C 5.026254 3.837294 3.915763 5.825997 6.515340 14 C 6.400013 5.162663 5.117744 7.173261 7.906507 15 C 7.332457 6.188112 6.142953 8.065116 8.741018 16 C 7.147574 6.179638 6.211851 7.832166 8.396408 17 C 5.955096 5.128924 5.267584 6.625243 7.110924 18 C 4.755842 3.825590 4.022092 5.501033 6.051278 19 H 3.837998 3.111006 3.471235 4.577910 5.033834 20 H 6.115511 5.501727 5.696845 6.709093 7.068915 21 H 8.079905 7.174432 7.196799 8.726509 9.249468 22 H 8.370273 7.187432 7.089822 9.096725 9.803165 23 H 6.892061 5.579921 5.466288 7.667331 8.466040 24 C 4.482260 3.109969 2.571935 5.003463 6.463848 25 C 4.996367 3.705694 2.928143 5.331192 7.071393 26 C 5.834587 4.656961 3.698801 5.959764 7.974297 27 C 6.190962 5.064262 4.106896 6.268458 8.311282 28 C 5.791330 4.652227 3.865620 5.999281 7.809448 29 C 4.953204 3.706066 3.141773 5.382939 6.892939 30 H 5.020851 3.865924 3.563150 5.555285 6.758902 31 H 6.410219 5.378129 4.650785 6.570084 8.335310 32 H 7.044690 6.005020 5.006026 7.004045 9.159563 33 H 6.480906 5.386488 4.403671 6.507033 8.610006 34 H 5.091916 3.864435 3.216278 5.455431 7.077320 35 C 5.164457 4.040724 4.355623 6.104293 6.405217 36 C 6.657433 5.487882 5.684807 7.578240 7.893220 37 H 7.195070 6.142436 6.455048 8.154365 8.209019 38 H 7.114140 5.871330 5.884795 7.947689 8.527163 39 H 7.126135 5.936649 6.127935 8.062938 8.349552 40 H 4.891763 3.954798 4.412844 5.842938 5.925765 11 12 13 14 15 11 H 0.000000 12 H 2.472630 0.000000 13 C 5.659934 3.641931 0.000000 14 C 6.920997 4.735695 1.399402 0.000000 15 C 7.745868 5.693905 2.421926 1.388414 0.000000 16 C 7.515678 5.783510 2.802635 2.410484 1.391197 17 C 6.384861 4.938165 2.421408 2.775911 2.402023 18 C 5.349525 3.789133 1.396231 2.404463 2.776414 19 H 4.540064 3.400584 2.154847 3.391750 3.858838 20 H 6.486748 5.410713 3.398578 3.859648 3.387107 21 H 8.374992 6.742104 3.886148 3.392686 2.150950 22 H 8.743079 6.607055 3.399737 2.141917 1.083629 23 H 7.430582 5.109372 2.159409 1.082167 2.133812 24 C 6.313226 4.620409 2.876026 3.514972 4.745982 25 C 7.173935 5.610999 3.135008 3.593821 4.541614 26 C 8.339307 6.897207 4.502002 4.793617 5.637040 27 C 8.727847 7.325191 5.405391 5.704291 6.699577 28 C 8.043574 6.603507 5.262225 5.655631 6.840875 29 C 6.834530 5.249881 4.151668 4.677776 5.966115 30 H 6.490142 4.893579 4.489590 5.047736 6.408967 31 H 8.604133 7.244687 6.229616 6.600051 7.818787 32 H 9.720083 8.390061 6.443941 6.673693 7.597078 33 H 9.092692 7.717333 5.058687 5.245676 5.863270 34 H 7.120948 5.578600 2.671022 3.119940 3.830235 35 C 5.121087 2.806713 2.963773 3.487250 4.797181 36 C 6.457445 4.062066 3.628596 3.563585 4.768735 37 H 6.564681 4.267325 4.561309 4.530344 5.652008 38 H 7.302918 4.970915 4.119683 3.897056 5.119070 39 H 6.822406 4.353651 3.335622 2.947218 3.971632 40 H 4.604828 2.555150 3.835182 4.522005 5.816175 16 17 18 19 20 16 C 0.000000 17 C 1.388824 0.000000 18 C 2.410990 1.391157 0.000000 19 H 3.384992 2.138770 1.082532 0.000000 20 H 2.148571 1.083762 2.143974 2.452835 0.000000 21 H 1.083514 2.149084 3.393712 4.278277 2.479213 22 H 2.150235 3.386363 3.860005 4.942447 4.286216 23 H 3.383141 3.857782 3.392004 4.297628 4.941521 24 C 5.360783 4.964174 3.802984 3.952974 5.793787 25 C 5.031527 4.708187 3.801710 4.040737 5.469405 26 C 6.158595 5.927380 5.131948 5.340610 6.633830 27 C 7.350805 7.117473 6.189483 6.332613 7.864212 28 C 7.582901 7.293859 6.194997 6.283013 8.098649 29 C 6.696989 6.342008 5.147174 5.225080 7.175910 30 H 7.182012 6.805407 5.540561 5.570289 7.652081 31 H 8.613181 8.333772 7.201739 7.257489 9.146244 32 H 8.246411 8.057120 7.193013 7.333760 8.773899 33 H 6.271311 6.105695 5.515906 5.759362 6.724995 34 H 4.126397 3.787190 3.066905 3.405283 4.504370 35 C 5.538240 5.230651 4.060518 4.272326 6.118191 36 C 5.780780 5.825780 4.887279 5.353070 6.810907 37 H 6.622234 6.650237 5.726018 6.120008 7.591661 38 H 6.259236 6.403531 5.475299 5.983421 7.432338 39 H 5.041420 5.280381 4.559423 5.199662 6.288924 40 H 6.458054 6.005833 4.760508 4.757847 6.803838 21 22 23 24 25 21 H 0.000000 22 H 2.480546 0.000000 23 H 4.275334 2.447300 0.000000 24 C 6.392701 5.456691 3.434354 0.000000 25 C 5.960170 5.209339 3.669316 1.395144 0.000000 26 C 6.998539 6.162268 4.727430 2.419094 1.392952 27 C 8.237277 7.176384 5.441659 2.798167 2.413145 28 C 8.558377 7.357767 5.284622 2.422767 2.783882 29 C 7.729297 6.574712 4.357694 1.397431 2.405781 30 H 8.242849 7.014810 4.655392 2.146014 3.386355 31 H 9.596145 8.293676 6.140073 3.402700 3.867597 32 H 9.081175 8.004816 6.379150 3.881923 3.394788 33 H 6.990512 6.323991 5.268900 3.398412 2.147799 34 H 5.007084 4.565718 3.474126 2.154864 1.083118 35 C 6.583361 5.450019 3.254538 3.084877 4.303933 36 C 6.741780 5.141578 2.958109 3.909767 4.993621 37 H 7.547633 5.980298 3.958431 4.874867 6.031329 38 H 7.209057 5.371450 3.069421 3.787930 4.821945 39 H 5.928315 4.239553 2.344718 4.296986 5.161372 40 H 7.506614 6.505809 4.332872 3.611162 4.936762 26 27 28 29 30 26 C 0.000000 27 C 1.390481 0.000000 28 C 2.408170 1.392982 0.000000 29 C 2.776436 2.408425 1.389716 0.000000 30 H 3.861600 3.393783 2.150748 1.085447 0.000000 31 H 3.391604 2.151839 1.083731 2.147394 2.476967 32 H 2.148379 1.083763 2.152399 3.391899 4.291227 33 H 1.083997 2.148982 3.391726 3.860392 4.945462 34 H 2.142965 3.389250 3.866926 3.392774 4.287069 35 C 5.448260 5.649862 4.788222 3.429940 2.978232 36 C 6.018889 6.160317 5.318760 4.119559 3.670110 37 H 7.038315 7.084285 6.129327 4.938105 4.308823 38 H 5.643392 5.621316 4.760185 3.744581 3.326528 39 H 6.249377 6.586343 5.932765 4.769032 4.511295 40 H 6.010672 6.053913 5.034027 3.687669 2.990425 31 32 33 34 35 31 H 0.000000 32 H 2.481805 0.000000 33 H 4.288997 2.475426 0.000000 34 H 4.950642 4.281547 2.461376 0.000000 35 C 5.365442 6.693870 6.389342 4.594975 0.000000 36 C 5.807175 7.136371 6.918010 5.284797 1.505561 37 H 6.492360 8.038975 7.966578 6.343353 2.129604 38 H 5.153511 6.517637 6.551310 5.268297 2.203162 39 H 6.530873 7.564496 7.036949 5.253716 2.181356 40 H 5.465159 7.071990 7.005974 5.321595 1.080063 36 37 38 39 40 36 C 0.000000 37 H 1.092639 0.000000 38 H 1.098576 1.755916 0.000000 39 H 1.093994 1.743663 1.763876 0.000000 40 H 2.219540 2.401257 2.842977 3.064703 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.044036 0.038791 0.801753 2 6 0 -1.750409 0.213046 0.162411 3 6 0 -2.598496 1.165980 0.738511 4 6 0 -3.895038 1.328934 0.267354 5 6 0 -4.358656 0.553078 -0.791866 6 6 0 -3.519153 -0.388352 -1.375425 7 6 0 -2.221358 -0.558140 -0.901928 8 1 0 -1.581996 -1.302343 -1.358381 9 1 0 -3.873423 -0.998716 -2.197635 10 1 0 -5.369335 0.683030 -1.160696 11 1 0 -4.542740 2.067428 0.724771 12 1 0 -2.232594 1.773814 1.555986 13 6 0 1.015629 1.305866 -0.023169 14 6 0 2.344794 1.483336 0.377024 15 6 0 3.136272 2.460464 -0.211598 16 6 0 2.617584 3.272595 -1.215009 17 6 0 1.303137 3.096640 -1.627441 18 6 0 0.507746 2.119287 -1.037990 19 1 0 -0.515638 2.001020 -1.370516 20 1 0 0.889731 3.721339 -2.410631 21 1 0 3.236453 4.033989 -1.674665 22 1 0 4.163511 2.583000 0.110916 23 1 0 2.775712 0.851087 1.142306 24 6 0 0.588733 -1.538200 0.000720 25 6 0 1.326613 -1.590385 -1.182173 26 6 0 1.780013 -2.811325 -1.676189 27 6 0 1.501991 -3.989648 -0.992307 28 6 0 0.772560 -3.946269 0.193630 29 6 0 0.328737 -2.726135 0.689216 30 1 0 -0.214599 -2.683723 1.627930 31 1 0 0.559564 -4.860595 0.735030 32 1 0 1.859923 -4.937329 -1.377440 33 1 0 2.355186 -2.839466 -2.594575 34 1 0 1.552263 -0.681071 -1.725657 35 6 0 -0.117100 0.171436 2.469609 36 6 0 1.023407 0.252322 3.449105 37 1 0 0.625230 0.467981 4.443493 38 1 0 1.613910 -0.669360 3.542266 39 1 0 1.724094 1.062660 3.227262 40 1 0 -1.086754 -0.101793 2.859036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2954761 0.2833481 0.2035771 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1712.7003707039 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.03D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.23D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999722 0.008952 -0.004256 0.021408 Ang= 2.70 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.10941669 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0036 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 15 -0.002787042 0.003918932 -0.000131027 2 6 -0.000547992 0.000800928 -0.000744442 3 6 0.000094736 0.000131126 -0.000749048 4 6 -0.000398677 0.000162315 0.000535045 5 6 0.000411919 -0.000110460 -0.000096039 6 6 -0.000362875 -0.000095710 -0.000261016 7 6 -0.000306596 -0.000157929 0.000723627 8 1 0.000091967 0.000057322 0.000028773 9 1 -0.000005609 0.000049699 0.000054743 10 1 0.000066267 0.000001612 0.000029283 11 1 0.000019612 -0.000051187 0.000051502 12 1 -0.000192759 -0.000141169 -0.000188216 13 6 -0.000640279 -0.002271509 0.001052138 14 6 -0.001061100 -0.001092949 -0.000388695 15 6 0.000272109 0.000517895 -0.000742307 16 6 0.000149081 0.000502775 -0.000429082 17 6 0.000159223 0.000722713 0.000691517 18 6 0.001239240 -0.000170071 0.000709210 19 1 -0.000037531 -0.000220605 0.000004034 20 1 -0.000121538 0.000118297 -0.000071268 21 1 0.000026233 0.000001654 -0.000043219 22 1 0.000150768 0.000043872 -0.000039637 23 1 -0.000134915 -0.000546724 0.000026291 24 6 0.003212474 -0.002762582 -0.000289458 25 6 -0.000879661 0.000517980 0.000461983 26 6 0.000264128 0.000571777 -0.000019755 27 6 -0.000007039 -0.000498860 0.000115276 28 6 -0.000271808 0.000651182 -0.000197392 29 6 -0.000337376 0.000328861 -0.000231171 30 1 0.000099475 0.000238725 0.000067986 31 1 -0.000052262 -0.000088157 -0.000074163 32 1 -0.000004927 -0.000127265 0.000043203 33 1 -0.000071755 -0.000013676 0.000033273 34 1 0.000201380 -0.000031338 -0.000116104 35 6 0.002349059 0.000165033 0.001683237 36 6 -0.000125596 0.000108935 -0.001586992 37 1 0.000037465 -0.000293754 -0.000176329 38 1 -0.000152161 -0.000286900 -0.001167345 39 1 -0.000084783 0.000877123 -0.000343358 40 1 -0.000260856 -0.001527909 0.001774943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003918932 RMS 0.000820444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003599389 RMS 0.000618878 Search for a local minimum. Step number 6 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -8.07D-04 DEPred=-6.62D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 1.9099D+00 1.7753D+00 Trust test= 1.22D+00 RLast= 5.92D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00351 0.00680 0.00996 0.01061 Eigenvalues --- 0.01338 0.01679 0.01741 0.01787 0.02109 Eigenvalues --- 0.02114 0.02164 0.02169 0.02174 0.02180 Eigenvalues --- 0.02195 0.02200 0.02205 0.02210 0.02214 Eigenvalues --- 0.02217 0.02220 0.02225 0.02225 0.02235 Eigenvalues --- 0.02242 0.02317 0.02331 0.02362 0.02374 Eigenvalues --- 0.02383 0.02401 0.02406 0.05445 0.06391 Eigenvalues --- 0.06494 0.07097 0.07885 0.15148 0.15744 Eigenvalues --- 0.15972 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16013 0.16127 0.16631 0.17950 0.21781 Eigenvalues --- 0.21996 0.22000 0.22000 0.22003 0.22007 Eigenvalues --- 0.22279 0.23371 0.23447 0.23666 0.23844 Eigenvalues --- 0.24830 0.25121 0.25404 0.25567 0.27217 Eigenvalues --- 0.28049 0.31061 0.34699 0.34806 0.34942 Eigenvalues --- 0.35566 0.35586 0.35639 0.35644 0.35663 Eigenvalues --- 0.35671 0.35673 0.35685 0.35749 0.35753 Eigenvalues --- 0.35767 0.35781 0.35797 0.35855 0.35886 Eigenvalues --- 0.36860 0.42179 0.42288 0.42504 0.42685 Eigenvalues --- 0.43650 0.44305 0.46076 0.46200 0.46469 Eigenvalues --- 0.46565 0.47158 0.47387 0.47561 0.47734 Eigenvalues --- 0.47949 0.49071 0.49499 0.53566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-8.61486668D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.12078 -1.43484 0.52646 -0.21240 Iteration 1 RMS(Cart)= 0.14296591 RMS(Int)= 0.00581588 Iteration 2 RMS(Cart)= 0.00982427 RMS(Int)= 0.00143792 Iteration 3 RMS(Cart)= 0.00004646 RMS(Int)= 0.00143774 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45920 -0.00054 0.00344 -0.00322 0.00022 3.45942 R2 3.48902 -0.00242 0.00074 -0.00923 -0.00848 3.48054 R3 3.54995 -0.00196 0.01133 -0.00959 0.00175 3.55169 R4 3.16476 0.00177 -0.01190 0.00664 -0.00527 3.15949 R5 2.64509 -0.00048 -0.00083 -0.00047 -0.00130 2.64379 R6 2.63841 0.00056 0.00030 0.00075 0.00105 2.63946 R7 2.62500 0.00045 -0.00057 0.00061 0.00004 2.62504 R8 2.04546 -0.00005 0.00009 0.00016 0.00025 2.04570 R9 2.63130 -0.00028 0.00075 -0.00070 0.00005 2.63134 R10 2.04765 0.00005 -0.00012 0.00008 -0.00004 2.04761 R11 2.62638 0.00026 -0.00087 0.00090 0.00003 2.62641 R12 2.04789 0.00003 -0.00007 0.00001 -0.00006 2.04782 R13 2.63025 -0.00013 0.00068 -0.00083 -0.00015 2.63010 R14 2.04761 0.00004 -0.00000 -0.00002 -0.00002 2.04759 R15 2.04490 -0.00009 -0.00030 -0.00006 -0.00036 2.04454 R16 2.64449 0.00035 -0.00050 0.00007 -0.00042 2.64407 R17 2.63849 0.00069 -0.00101 0.00024 -0.00077 2.63773 R18 2.62372 0.00115 -0.00153 0.00117 -0.00037 2.62336 R19 2.04500 0.00041 0.00210 0.00001 0.00212 2.04712 R20 2.62898 0.00073 -0.00116 0.00042 -0.00074 2.62824 R21 2.04776 0.00007 -0.00003 0.00001 -0.00002 2.04774 R22 2.62450 0.00103 -0.00082 0.00124 0.00041 2.62491 R23 2.04754 0.00002 -0.00010 -0.00005 -0.00016 2.04739 R24 2.62891 0.00096 -0.00166 0.00047 -0.00119 2.62772 R25 2.04801 0.00003 0.00006 -0.00013 -0.00007 2.04795 R26 2.04569 0.00004 -0.00036 0.00035 -0.00001 2.04568 R27 2.63644 0.00083 -0.00222 0.00182 -0.00038 2.63606 R28 2.64076 -0.00047 -0.00210 -0.00041 -0.00250 2.63827 R29 2.63230 -0.00016 0.00070 -0.00105 -0.00034 2.63195 R30 2.04680 0.00005 0.00067 0.00022 0.00089 2.04769 R31 2.62763 0.00026 -0.00002 0.00086 0.00082 2.62845 R32 2.04846 0.00002 0.00008 -0.00008 -0.00000 2.04846 R33 2.63235 -0.00036 0.00017 -0.00081 -0.00066 2.63169 R34 2.04802 0.00001 0.00008 -0.00004 0.00004 2.04805 R35 2.62618 0.00027 0.00083 0.00016 0.00099 2.62717 R36 2.04796 0.00011 -0.00008 0.00019 0.00011 2.04807 R37 2.05120 -0.00012 0.00001 -0.00009 -0.00009 2.05111 R38 2.84510 0.00275 -0.00976 0.00751 -0.00225 2.84285 R39 2.04102 0.00232 -0.00615 0.00530 -0.00085 2.04017 R40 2.06479 0.00021 -0.00087 0.00027 -0.00060 2.06419 R41 2.07601 0.00094 -0.00160 0.00147 -0.00013 2.07588 R42 2.06735 0.00079 0.00131 0.00144 0.00275 2.07010 A1 1.88981 0.00045 0.01798 0.00165 0.01962 1.90943 A2 1.81829 -0.00043 -0.00438 0.00186 -0.00236 1.81593 A3 1.87510 0.00102 0.01084 0.00638 0.01725 1.89235 A4 1.76427 0.00083 -0.00758 0.00725 -0.00061 1.76366 A5 1.99945 -0.00160 -0.00090 -0.01353 -0.01499 1.98446 A6 2.10116 -0.00016 -0.01329 -0.00230 -0.01573 2.08544 A7 2.07814 -0.00095 0.00803 -0.00509 0.00292 2.08106 A8 2.12716 0.00095 -0.00720 0.00429 -0.00292 2.12424 A9 2.07764 -0.00000 -0.00101 0.00093 -0.00009 2.07755 A10 2.10110 -0.00004 0.00107 -0.00056 0.00051 2.10161 A11 2.08097 -0.00024 0.00102 -0.00080 0.00022 2.08119 A12 2.10112 0.00028 -0.00209 0.00136 -0.00073 2.10038 A13 2.09836 0.00006 -0.00016 -0.00025 -0.00041 2.09795 A14 2.08828 -0.00000 0.00015 0.00014 0.00029 2.08857 A15 2.09653 -0.00006 -0.00000 0.00012 0.00012 2.09666 A16 2.08946 0.00006 -0.00038 0.00072 0.00033 2.08979 A17 2.09741 -0.00010 0.00020 -0.00077 -0.00057 2.09684 A18 2.09632 0.00003 0.00019 0.00005 0.00024 2.09655 A19 2.09787 -0.00012 0.00008 -0.00033 -0.00025 2.09762 A20 2.09750 0.00002 0.00002 0.00016 0.00018 2.09768 A21 2.08780 0.00011 -0.00011 0.00017 0.00006 2.08787 A22 2.10188 0.00004 0.00040 -0.00048 -0.00008 2.10180 A23 2.09685 -0.00004 0.00059 0.00002 0.00060 2.09746 A24 2.08439 -0.00001 -0.00103 0.00050 -0.00054 2.08385 A25 2.09947 -0.00190 -0.00590 -0.00554 -0.01151 2.08796 A26 2.11272 0.00147 0.00378 0.00377 0.00747 2.12019 A27 2.07085 0.00042 0.00202 0.00159 0.00357 2.07442 A28 2.10535 -0.00016 -0.00121 -0.00071 -0.00190 2.10345 A29 2.10175 -0.00032 0.00169 -0.00163 0.00005 2.10179 A30 2.07600 0.00047 -0.00056 0.00238 0.00180 2.07780 A31 2.09911 -0.00010 -0.00001 -0.00067 -0.00069 2.09843 A32 2.08725 0.00012 -0.00020 0.00076 0.00055 2.08780 A33 2.09681 -0.00002 0.00019 -0.00007 0.00011 2.09692 A34 2.08644 0.00015 0.00026 0.00114 0.00139 2.08783 A35 2.09814 -0.00012 -0.00005 -0.00080 -0.00084 2.09730 A36 2.09859 -0.00004 -0.00022 -0.00033 -0.00054 2.09804 A37 2.09938 -0.00015 0.00080 -0.00066 0.00013 2.09951 A38 2.09740 -0.00002 -0.00022 -0.00006 -0.00027 2.09713 A39 2.08640 0.00017 -0.00058 0.00072 0.00014 2.08654 A40 2.10515 -0.00017 -0.00191 -0.00062 -0.00252 2.10263 A41 2.09843 -0.00014 0.00207 -0.00128 0.00078 2.09921 A42 2.07957 0.00031 -0.00014 0.00192 0.00177 2.08134 A43 2.17863 -0.00123 0.00032 -0.00600 -0.00586 2.17277 A44 2.02736 0.00157 -0.00318 0.00711 0.00375 2.03111 A45 2.07640 -0.00034 0.00377 -0.00090 0.00279 2.07919 A46 2.10092 0.00031 -0.00184 0.00098 -0.00082 2.10010 A47 2.09928 -0.00031 0.00144 -0.00125 0.00016 2.09944 A48 2.08299 -0.00000 0.00040 0.00027 0.00065 2.08365 A49 2.09817 -0.00025 -0.00050 -0.00068 -0.00117 2.09700 A50 2.08971 0.00018 0.00084 0.00021 0.00105 2.09075 A51 2.09530 0.00006 -0.00035 0.00047 0.00012 2.09542 A52 2.09098 -0.00004 0.00105 -0.00000 0.00103 2.09201 A53 2.09463 0.00015 -0.00136 0.00084 -0.00051 2.09411 A54 2.09754 -0.00011 0.00031 -0.00083 -0.00052 2.09702 A55 2.09229 0.00029 -0.00062 0.00067 0.00006 2.09235 A56 2.09666 -0.00018 -0.00036 -0.00023 -0.00059 2.09607 A57 2.09418 -0.00011 0.00099 -0.00043 0.00056 2.09473 A58 2.10742 0.00002 -0.00182 -0.00002 -0.00180 2.10562 A59 2.07830 -0.00025 -0.00179 -0.00052 -0.00233 2.07597 A60 2.09736 0.00023 0.00360 0.00053 0.00411 2.10147 A61 2.23843 -0.00360 0.03218 -0.02095 -0.00081 2.23761 A62 1.95866 0.00138 0.02368 0.00473 0.01632 1.97498 A63 2.04779 0.00206 0.02169 0.00684 0.01639 2.06417 A64 1.90353 0.00025 0.00191 0.00037 0.00229 1.90582 A65 2.00125 0.00105 -0.00426 0.00357 -0.00070 2.00055 A66 1.97475 -0.00069 -0.00125 -0.00313 -0.00439 1.97036 A67 1.85907 -0.00047 -0.00040 -0.00098 -0.00137 1.85770 A68 1.84601 0.00025 0.00323 0.00358 0.00681 1.85282 A69 1.86959 -0.00044 0.00139 -0.00325 -0.00188 1.86771 D1 -1.46462 0.00061 -0.04393 0.00497 -0.03918 -1.50379 D2 1.65327 0.00072 -0.05457 0.01141 -0.04339 1.60988 D3 2.95114 -0.00030 -0.04023 -0.00450 -0.04470 2.90644 D4 -0.21416 -0.00019 -0.05088 0.00194 -0.04892 -0.26307 D5 0.70364 -0.00043 -0.02801 -0.00655 -0.03436 0.66928 D6 -2.46165 -0.00032 -0.03865 -0.00011 -0.03858 -2.50023 D7 3.03216 0.00076 0.12837 0.03460 0.16294 -3.08808 D8 -0.09053 0.00094 0.13672 0.04545 0.18209 0.09157 D9 -1.34646 0.00078 0.12625 0.04021 0.16647 -1.17999 D10 1.81404 0.00096 0.13460 0.05106 0.18562 1.99966 D11 0.94021 0.00017 0.10252 0.03399 0.13660 1.07681 D12 -2.18248 0.00035 0.11087 0.04484 0.15575 -2.02672 D13 1.64695 -0.00041 -0.10547 -0.01798 -0.12343 1.52352 D14 -1.53812 -0.00024 -0.08426 -0.01220 -0.09650 -1.63461 D15 -0.31272 -0.00105 -0.12076 -0.02291 -0.14363 -0.45635 D16 2.78540 -0.00089 -0.09955 -0.01713 -0.11670 2.66870 D17 -2.53440 0.00048 -0.10320 -0.00946 -0.11263 -2.64703 D18 0.56372 0.00065 -0.08199 -0.00369 -0.08570 0.47802 D19 -3.01023 0.00001 0.16494 -0.03154 0.13376 -2.87647 D20 0.43699 0.00011 -0.04943 0.00295 -0.04685 0.39014 D21 -0.91010 0.00030 0.19466 -0.03343 0.16142 -0.74868 D22 2.53712 0.00040 -0.01972 0.00105 -0.01919 2.51793 D23 1.19942 -0.00016 0.17064 -0.03785 0.13331 1.33273 D24 -1.63655 -0.00006 -0.04374 -0.00336 -0.04730 -1.68385 D25 3.13229 0.00010 -0.00999 0.00276 -0.00726 3.12503 D26 -0.01026 0.00000 -0.00652 0.00072 -0.00582 -0.01608 D27 0.01372 -0.00002 0.00042 -0.00354 -0.00312 0.01060 D28 -3.12883 -0.00012 0.00389 -0.00559 -0.00168 -3.13051 D29 -3.12677 -0.00009 0.01115 -0.00302 0.00809 -3.11867 D30 0.02737 -0.00010 0.01569 -0.00624 0.00942 0.03679 D31 -0.00887 0.00001 0.00058 0.00334 0.00393 -0.00494 D32 -3.13792 -0.00001 0.00513 0.00012 0.00526 -3.13267 D33 -0.01045 0.00001 -0.00161 0.00208 0.00046 -0.00999 D34 3.13726 -0.00004 -0.00127 0.00035 -0.00092 3.13633 D35 3.13210 0.00011 -0.00513 0.00415 -0.00099 3.13111 D36 -0.00337 0.00006 -0.00479 0.00242 -0.00238 -0.00575 D37 0.00216 0.00000 0.00178 -0.00036 0.00142 0.00358 D38 -3.13836 -0.00000 0.00056 -0.00068 -0.00012 -3.13848 D39 3.13761 0.00006 0.00144 0.00138 0.00282 3.14042 D40 -0.00291 0.00005 0.00022 0.00106 0.00128 -0.00164 D41 0.00269 -0.00001 -0.00079 0.00016 -0.00062 0.00206 D42 3.13756 0.00002 -0.00200 0.00076 -0.00124 3.13631 D43 -3.13998 -0.00000 0.00044 0.00048 0.00092 -3.13906 D44 -0.00511 0.00003 -0.00078 0.00108 0.00030 -0.00481 D45 0.00074 0.00000 -0.00039 -0.00168 -0.00208 -0.00134 D46 3.12988 0.00002 -0.00490 0.00152 -0.00339 3.12649 D47 -3.13417 -0.00003 0.00081 -0.00228 -0.00147 -3.13563 D48 -0.00503 -0.00001 -0.00369 0.00092 -0.00277 -0.00780 D49 -3.10861 0.00013 0.01301 0.00681 0.01972 -3.08889 D50 0.04709 0.00006 0.02073 0.00314 0.02379 0.07089 D51 0.01453 -0.00004 0.00488 -0.00376 0.00112 0.01565 D52 -3.11295 -0.00011 0.01260 -0.00743 0.00519 -3.10776 D53 3.10980 -0.00007 -0.00936 -0.00427 -0.01376 3.09604 D54 -0.02330 -0.00014 -0.01125 -0.00720 -0.01856 -0.04186 D55 -0.01319 0.00013 -0.00110 0.00648 0.00541 -0.00778 D56 3.13690 0.00006 -0.00299 0.00355 0.00060 3.13750 D57 -0.00628 -0.00006 -0.00449 -0.00096 -0.00546 -0.01174 D58 -3.14112 -0.00008 -0.00016 -0.00265 -0.00280 3.13927 D59 3.12141 -0.00000 -0.01208 0.00263 -0.00949 3.11192 D60 -0.01343 -0.00001 -0.00775 0.00094 -0.00683 -0.02025 D61 -0.00357 0.00008 0.00027 0.00303 0.00332 -0.00025 D62 -3.14018 0.00004 0.00262 0.00118 0.00381 -3.13636 D63 3.13124 0.00009 -0.00410 0.00473 0.00064 3.13187 D64 -0.00537 0.00005 -0.00174 0.00288 0.00113 -0.00424 D65 0.00490 0.00002 0.00350 -0.00031 0.00320 0.00810 D66 -3.13792 0.00002 0.00351 0.00018 0.00368 -3.13424 D67 3.14151 0.00006 0.00115 0.00154 0.00270 -3.13897 D68 -0.00131 0.00006 0.00115 0.00203 0.00318 0.00187 D69 0.00360 -0.00012 -0.00309 -0.00451 -0.00763 -0.00403 D70 3.13679 -0.00006 -0.00120 -0.00163 -0.00288 3.13391 D71 -3.13677 -0.00013 -0.00310 -0.00501 -0.00810 3.13832 D72 -0.00358 -0.00006 -0.00121 -0.00212 -0.00335 -0.00693 D73 3.11217 0.00018 0.01991 0.00467 0.02454 3.13671 D74 -0.02973 0.00022 0.02140 0.00627 0.02764 -0.00209 D75 0.01517 -0.00003 -0.00164 -0.00143 -0.00309 0.01208 D76 -3.12672 0.00001 -0.00015 0.00016 0.00000 -3.12672 D77 -3.12346 -0.00007 -0.01716 -0.00214 -0.01938 3.14035 D78 0.00304 -0.00007 -0.01893 -0.00259 -0.02159 -0.01854 D79 -0.02265 0.00006 0.00264 0.00313 0.00580 -0.01685 D80 3.10385 0.00006 0.00087 0.00268 0.00359 3.10744 D81 -0.00156 0.00001 -0.00003 -0.00034 -0.00038 -0.00194 D82 -3.13819 -0.00002 0.00176 -0.00046 0.00130 -3.13689 D83 3.14034 -0.00003 -0.00151 -0.00192 -0.00345 3.13689 D84 0.00371 -0.00005 0.00028 -0.00204 -0.00177 0.00194 D85 -0.00493 -0.00001 0.00080 0.00046 0.00127 -0.00366 D86 -3.13711 -0.00001 0.00098 -0.00017 0.00082 -3.13629 D87 3.13168 0.00001 -0.00099 0.00058 -0.00042 3.13127 D88 -0.00049 0.00001 -0.00081 -0.00005 -0.00086 -0.00136 D89 -0.00243 0.00004 0.00017 0.00122 0.00140 -0.00103 D90 -3.13317 0.00002 -0.00087 0.00006 -0.00081 -3.13399 D91 3.12973 0.00004 -0.00002 0.00185 0.00184 3.13157 D92 -0.00101 0.00002 -0.00106 0.00069 -0.00037 -0.00138 D93 0.01640 -0.00006 -0.00195 -0.00303 -0.00499 0.01140 D94 -3.10994 -0.00006 -0.00012 -0.00256 -0.00270 -3.11264 D95 -3.13603 -0.00004 -0.00092 -0.00187 -0.00279 -3.13882 D96 0.02082 -0.00003 0.00092 -0.00141 -0.00050 0.02032 D97 3.00850 0.00004 -0.06373 0.00275 -0.06103 2.94748 D98 -1.19217 0.00030 -0.06563 0.00410 -0.06159 -1.25376 D99 0.95925 -0.00002 -0.06825 -0.00005 -0.06834 0.89091 D100 -0.45200 -0.00023 0.16117 -0.03387 0.12735 -0.32465 D101 1.63050 0.00003 0.15927 -0.03252 0.12679 1.75729 D102 -2.50126 -0.00029 0.15665 -0.03667 0.12004 -2.38122 Item Value Threshold Converged? Maximum Force 0.003599 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.678498 0.001800 NO RMS Displacement 0.145222 0.001200 NO Predicted change in Energy=-5.565700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.038670 -0.186601 -0.017133 2 6 0 -0.065089 -0.105240 1.808758 3 6 0 1.091046 -0.312651 2.568778 4 6 0 1.044267 -0.237065 3.955041 5 6 0 -0.153736 0.058104 4.600467 6 6 0 -1.305139 0.272948 3.852299 7 6 0 -1.262683 0.191229 2.463560 8 1 0 -2.169571 0.346900 1.894458 9 1 0 -2.242346 0.498287 4.347194 10 1 0 -0.188423 0.119659 5.681823 11 1 0 1.945991 -0.404650 4.532005 12 1 0 2.023261 -0.532406 2.064221 13 6 0 0.528865 1.461936 -0.676181 14 6 0 0.609457 1.657960 -2.059216 15 6 0 1.037090 2.873717 -2.575180 16 6 0 1.377324 3.916517 -1.720111 17 6 0 1.286634 3.735080 -0.345960 18 6 0 0.867594 2.515564 0.174383 19 1 0 0.809919 2.390357 1.248095 20 1 0 1.543057 4.544004 0.328096 21 1 0 1.706305 4.866496 -2.124010 22 1 0 1.096074 3.008959 -3.648704 23 1 0 0.322757 0.868052 -2.742854 24 6 0 -1.754628 -0.277776 -0.572287 25 6 0 -2.566208 0.832184 -0.807217 26 6 0 -3.884775 0.663885 -1.222985 27 6 0 -4.400849 -0.614266 -1.409110 28 6 0 -3.594856 -1.727235 -1.183068 29 6 0 -2.277318 -1.556617 -0.773494 30 1 0 -1.633700 -2.417161 -0.620789 31 1 0 -3.990978 -2.724725 -1.333741 32 1 0 -5.425765 -0.742036 -1.737445 33 1 0 -4.506432 1.532582 -1.407259 34 1 0 -2.175592 1.833608 -0.670339 35 6 0 1.092214 -1.416680 -0.432221 36 6 0 1.743179 -1.674473 -1.763730 37 1 0 2.519680 -2.433180 -1.642981 38 1 0 1.062668 -2.047155 -2.541376 39 1 0 2.242730 -0.789322 -2.172345 40 1 0 1.210017 -2.155524 0.346109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830646 0.000000 3 C 2.794695 1.399035 0.000000 4 C 4.097797 2.419624 1.389110 0.000000 5 C 4.628081 2.797888 2.411369 1.392447 0.000000 6 C 4.121834 2.420085 2.780658 2.406320 1.389835 7 C 2.826679 1.396743 2.409359 2.780282 2.411194 8 H 2.969029 2.154210 3.394311 3.862094 3.386662 9 H 4.971867 3.398286 3.864180 3.390627 2.149465 10 H 5.711696 3.881549 3.393373 2.151407 1.083662 11 H 4.937619 3.398554 2.143281 1.083549 2.151204 12 H 2.896587 2.146844 1.082540 2.149617 3.394194 13 C 1.841822 2.997289 3.740984 4.959885 5.502699 14 C 2.810392 4.304080 5.053075 6.320717 6.891543 15 C 4.111690 5.413677 6.051129 7.233312 7.799721 16 C 4.639796 5.541480 6.030123 7.040634 7.561825 17 C 4.128574 4.606302 4.991801 5.859632 6.329451 18 C 2.832930 3.226406 3.712393 4.679910 5.164537 19 H 2.972598 2.703329 3.021505 3.779659 4.196002 20 H 4.976041 5.137506 5.367687 6.021806 6.423049 21 H 5.723087 6.581995 7.016008 7.964891 8.473427 22 H 4.951567 6.389869 7.049128 8.267787 8.849768 23 H 2.936419 4.670642 5.495250 6.826688 7.403204 24 C 1.879475 2.924668 4.238557 5.322797 5.425224 25 C 2.906466 3.738674 5.107201 6.071073 5.971789 26 C 4.191757 4.936904 6.331658 7.205492 6.942638 27 C 4.672240 5.423337 6.787892 7.652821 7.389524 28 C 4.115273 4.903177 6.167259 7.081118 6.962616 29 C 2.795143 3.697090 4.905519 5.927325 5.999698 30 H 2.852477 3.702461 4.693245 5.732587 5.964792 31 H 4.941011 5.670061 6.846512 7.714490 7.594958 32 H 5.755696 6.458940 7.822836 8.632538 8.282732 33 H 5.054305 5.722827 7.109538 7.918092 7.563916 34 H 3.067715 3.789363 5.076340 6.004108 5.917914 35 C 1.671929 2.842747 3.197636 4.543331 5.390299 36 C 2.858271 4.300581 4.588078 5.937926 6.863170 37 H 3.721009 4.900494 4.927125 6.191738 7.234244 38 H 3.298793 4.895563 5.396572 6.743901 7.544380 39 H 3.141033 4.652222 4.902228 6.267867 7.234096 40 H 2.319624 2.822924 2.889739 4.090519 4.985933 6 7 8 9 10 6 C 0.000000 7 C 1.391789 0.000000 8 H 2.141461 1.081923 0.000000 9 H 1.083538 2.145251 2.458481 0.000000 10 H 2.148885 3.393578 4.280271 2.478546 0.000000 11 H 3.389835 3.863823 4.945638 4.288544 2.480464 12 H 3.863167 3.388296 4.287405 4.946685 4.289962 13 C 5.028359 3.831751 3.890122 5.817433 6.537616 14 C 6.366313 5.109961 5.007336 7.107721 7.932633 15 C 7.318642 6.154153 6.053523 8.019765 8.790041 16 C 7.177950 6.192779 6.195784 7.848471 8.465006 17 C 6.027356 5.191464 5.333347 6.704940 7.182007 18 C 4.824641 3.896273 4.109274 5.581531 6.098150 19 H 3.967212 3.257176 3.670267 4.743486 5.080423 20 H 6.226890 5.601699 5.818314 6.844724 7.157880 21 H 8.117004 7.191579 7.183122 8.749261 9.330246 22 H 8.337664 7.131838 6.962589 9.021248 9.851737 23 H 6.819109 5.484383 5.290365 7.548859 8.473287 24 C 4.481328 3.111003 2.578222 5.004142 6.459477 25 C 4.859437 3.578824 2.773422 5.175358 6.947603 26 C 5.706651 4.548558 3.572234 5.809638 7.850833 27 C 6.168711 5.049205 4.100731 6.247555 8.280368 28 C 5.882046 4.734705 3.975505 6.112777 7.882990 29 C 5.068570 3.816146 3.279171 5.517727 6.988884 30 H 5.230025 4.056423 3.775403 5.792335 6.946021 31 H 6.564662 5.510524 4.813904 6.761549 8.471604 32 H 7.018190 5.987544 4.997930 6.978209 9.122379 33 H 6.284736 5.225359 4.215222 6.269736 8.420014 34 H 4.862880 3.654057 2.964543 5.192607 6.872875 35 C 5.192231 4.064045 4.377545 6.134264 6.432877 36 C 6.680155 5.512353 5.725199 7.612404 7.898497 37 H 7.221529 6.169074 6.498570 8.194669 8.216056 38 H 7.201977 5.955418 5.987946 8.053247 8.595424 39 H 7.071925 5.894150 6.107232 8.017370 8.271922 40 H 4.951450 4.013115 4.481198 5.913561 5.966736 11 12 13 14 15 11 H 0.000000 12 H 2.472297 0.000000 13 C 5.711181 3.704109 0.000000 14 C 7.034549 4.878450 1.399181 0.000000 15 C 7.879459 5.839371 2.420251 1.388220 0.000000 16 C 7.621340 5.876336 2.799043 2.409501 1.390804 17 C 6.431692 4.956110 2.418768 2.776372 2.402839 18 C 5.355321 3.767914 1.395825 2.406467 2.777966 19 H 4.459461 3.268150 2.154946 3.393360 3.860398 20 H 6.505720 5.386526 3.396513 3.860067 3.387457 21 H 8.493820 6.840313 3.882473 3.391456 2.150016 22 H 8.905004 6.785165 3.398662 2.142071 1.083616 23 H 7.561630 5.287813 2.160166 1.083288 2.135668 24 C 6.305908 4.613941 2.872583 3.398076 4.662314 25 C 7.099084 5.583054 3.161208 3.512015 4.503033 26 C 8.261932 6.865983 4.518418 4.678203 5.562063 27 C 8.696158 7.303418 5.399063 5.539748 6.564825 28 C 8.069218 6.598162 5.237636 5.468402 6.675452 29 C 6.878349 5.253248 4.122596 4.507777 5.818869 30 H 6.589058 4.912733 4.441526 4.869028 6.240686 31 H 8.662409 7.247308 6.195926 6.395173 7.626611 32 H 9.683110 8.365680 6.437499 6.502878 7.452782 33 H 8.981174 7.678036 5.088584 5.158787 5.821797 34 H 7.004400 5.541318 2.729883 3.117102 3.877057 35 C 5.137771 2.807314 2.943350 3.511919 4.796125 36 C 6.425719 4.004494 3.534740 3.532386 4.673655 37 H 6.524915 4.195560 4.479953 4.534273 5.588401 38 H 7.315108 4.942543 4.009691 3.763742 4.921054 39 H 6.721929 4.250019 3.200625 2.944413 3.877332 40 H 4.596623 2.499557 3.820348 4.548507 5.818685 16 17 18 19 20 16 C 0.000000 17 C 1.389041 0.000000 18 C 2.410726 1.390528 0.000000 19 H 3.385463 2.139287 1.082525 0.000000 20 H 2.148571 1.083726 2.143466 2.453994 0.000000 21 H 1.083431 2.148881 3.393070 4.278535 2.478603 22 H 2.149939 3.386988 3.861559 4.944006 4.286152 23 H 3.383971 3.859275 3.394321 4.299118 4.942923 24 C 5.358985 5.040189 3.903372 4.124272 5.910581 25 C 5.089001 4.846024 3.948202 4.248581 5.652663 26 C 6.206161 6.078230 5.288323 5.579166 6.850003 27 C 7.349286 7.238408 6.329279 6.575758 8.059507 28 C 7.540752 7.373370 6.305353 6.501320 8.246830 29 C 6.648887 6.394262 5.231788 5.403375 7.281919 30 H 7.098610 6.815714 5.587536 5.707560 7.710382 31 H 8.548336 8.399879 7.303478 7.475196 9.285562 32 H 8.245268 8.187618 7.339851 7.590065 8.987389 33 H 6.356069 6.287843 5.687531 6.004188 6.976851 34 H 4.250147 3.963310 3.231037 3.592162 4.708659 35 C 5.493900 5.156148 3.985093 4.170933 6.025868 36 C 5.603118 5.610861 4.698866 5.144406 6.563935 37 H 6.452099 6.422623 5.524697 5.877765 7.315739 38 H 6.028173 6.189042 5.313361 5.840846 7.204722 39 H 4.806076 4.971922 4.280234 4.884948 5.931788 40 H 6.416147 5.931613 4.686769 4.651741 6.707825 21 22 23 24 25 21 H 0.000000 22 H 2.479419 0.000000 23 H 4.276064 2.449911 0.000000 24 C 6.391356 5.328552 3.215557 0.000000 25 C 6.021958 5.121006 3.477657 1.394943 0.000000 26 C 7.052230 6.016007 4.478282 2.418194 1.392769 27 C 8.236939 6.954114 5.127240 2.795708 2.412551 28 C 8.512636 7.107441 4.951378 2.420832 2.783884 29 C 7.677859 6.363261 4.064208 1.396111 2.406443 30 H 8.152728 6.786952 4.373044 2.143350 3.385642 31 H 9.524189 8.007014 5.788087 3.401269 3.867660 32 H 9.081381 7.762555 6.053820 3.879482 3.394195 33 H 7.087088 6.212233 5.054353 3.398088 2.148273 34 H 5.136214 4.577762 3.386645 2.155172 1.083589 35 C 6.535866 5.471019 3.339325 3.069402 4.310692 36 C 6.550987 5.089833 3.072575 3.950310 5.076324 37 H 7.360587 5.972140 4.115134 4.905289 6.101423 38 H 6.956078 5.176058 3.014381 3.865898 4.946377 39 H 5.681405 4.233367 2.599744 4.335981 5.255353 40 H 7.460332 6.530191 4.412589 3.627466 4.951408 26 27 28 29 30 26 C 0.000000 27 C 1.390915 0.000000 28 C 2.408963 1.392631 0.000000 29 C 2.777876 2.408613 1.390241 0.000000 30 H 3.863007 3.395437 2.153668 1.085402 0.000000 31 H 3.392082 2.151211 1.083790 2.148251 2.481865 32 H 2.148473 1.083782 2.151785 3.391971 4.293334 33 H 1.083997 2.149443 3.392291 3.861834 4.946877 34 H 2.143590 3.389637 3.867403 3.393319 4.285457 35 C 5.452016 5.636658 4.756978 3.389660 2.909834 36 C 6.118349 6.244908 5.369783 4.142324 3.641595 37 H 7.126378 7.159390 6.172312 4.953338 4.277348 38 H 5.793538 5.760661 4.862086 3.810714 3.331060 39 H 6.368627 6.689567 5.994644 4.793365 4.481506 40 H 6.030591 6.077671 5.060496 3.711294 3.014976 31 32 33 34 35 31 H 0.000000 32 H 2.480452 0.000000 33 H 4.289028 2.475497 0.000000 34 H 4.951174 4.282089 2.463024 0.000000 35 C 5.325651 6.681527 6.402631 4.615151 0.000000 36 C 5.845381 7.229377 7.033485 5.372048 1.504370 37 H 6.524515 8.123976 8.071499 6.418496 2.129994 38 H 5.239926 6.667038 6.716816 5.389566 2.201569 39 H 6.580893 7.680962 7.178286 5.353256 2.178369 40 H 5.495110 7.097376 7.025256 5.329980 1.079614 36 37 38 39 40 36 C 0.000000 37 H 1.092324 0.000000 38 H 1.098508 1.754712 0.000000 39 H 1.095449 1.749056 1.763766 0.000000 40 H 2.228697 2.397664 2.893273 3.045589 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.048142 0.059799 0.789737 2 6 0 -1.760130 0.229206 0.163908 3 6 0 -2.612270 1.170688 0.751078 4 6 0 -3.909816 1.333449 0.282560 5 6 0 -4.370220 0.567612 -0.785351 6 6 0 -3.527469 -0.364540 -1.379073 7 6 0 -2.229119 -0.534500 -0.907397 8 1 0 -1.588580 -1.273648 -1.369918 9 1 0 -3.879722 -0.967826 -2.207335 10 1 0 -5.381712 0.697476 -1.151879 11 1 0 -4.561069 2.062785 0.749483 12 1 0 -2.248871 1.771693 1.574867 13 6 0 1.037867 1.280094 -0.061013 14 6 0 2.410358 1.292196 0.210702 15 6 0 3.236041 2.243841 -0.372198 16 6 0 2.707863 3.188731 -1.245436 17 6 0 1.348719 3.175024 -1.531745 18 6 0 0.517260 2.229035 -0.942380 19 1 0 -0.540604 2.238248 -1.171941 20 1 0 0.929163 3.902984 -2.216222 21 1 0 3.354035 3.927939 -1.703536 22 1 0 4.296606 2.241145 -0.149893 23 1 0 2.846382 0.548095 0.866225 24 6 0 0.557057 -1.550419 0.032534 25 6 0 1.154279 -1.657281 -1.223560 26 6 0 1.576687 -2.896646 -1.698272 27 6 0 1.407467 -4.037290 -0.920492 28 6 0 0.818158 -3.937745 0.337373 29 6 0 0.402401 -2.698709 0.811403 30 1 0 -0.033364 -2.607259 1.801273 31 1 0 0.690886 -4.823018 0.949496 32 1 0 1.741624 -4.999602 -1.290463 33 1 0 2.043714 -2.969048 -2.673819 34 1 0 1.296183 -0.776087 -1.837992 35 6 0 -0.074440 0.228367 2.452938 36 6 0 1.082723 0.478071 3.381244 37 1 0 0.699832 0.731549 4.372361 38 1 0 1.753745 -0.380922 3.517557 39 1 0 1.704567 1.324169 3.069094 40 1 0 -1.041180 0.019240 2.885658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2972648 0.2831859 0.2027080 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.1894157408 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.03D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.97D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999886 0.010001 -0.007468 0.008539 Ang= 1.73 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11004200 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0036 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 15 -0.003088199 0.001373195 -0.002194728 2 6 -0.001173587 0.001304448 -0.000800422 3 6 0.000427860 0.000151539 -0.000723847 4 6 -0.000581801 0.000129657 0.000669488 5 6 0.000614877 -0.000171210 -0.000037130 6 6 -0.000309860 -0.000113429 -0.000483018 7 6 -0.000061370 -0.000187147 0.001081441 8 1 0.000141555 0.000040053 0.000108189 9 1 -0.000002110 0.000033498 0.000074694 10 1 0.000031241 0.000013730 0.000054093 11 1 0.000023660 -0.000026221 0.000057187 12 1 -0.000237635 -0.000116476 -0.000232779 13 6 -0.001065158 -0.001684517 0.001345732 14 6 -0.001061713 -0.001099509 -0.000084149 15 6 0.000326554 0.000765727 -0.001059617 16 6 0.000174128 0.000632090 -0.000649362 17 6 0.000515469 0.000852608 0.001022015 18 6 0.001091706 -0.000304005 0.000247513 19 1 -0.000168518 -0.000323488 0.000126378 20 1 -0.000050693 0.000152399 -0.000057900 21 1 0.000001735 0.000086306 -0.000049759 22 1 0.000162008 0.000062965 -0.000080424 23 1 0.000060979 -0.000394502 0.000286233 24 6 0.003686335 -0.002162320 0.000544479 25 6 -0.001366599 0.000444882 -0.000073758 26 6 0.000556720 0.000717792 0.000017447 27 6 -0.000091319 -0.000711547 0.000018505 28 6 -0.000487628 0.000733195 -0.000135189 29 6 -0.000301720 0.000477677 -0.000385602 30 1 0.000167371 0.000218037 0.000231188 31 1 0.000001324 -0.000071878 -0.000083459 32 1 -0.000018590 -0.000102981 0.000029003 33 1 -0.000096993 -0.000011926 0.000059206 34 1 0.000181780 0.000021261 -0.000126485 35 6 0.003448366 0.000623275 0.004062922 36 6 -0.000830827 0.000556273 -0.002043643 37 1 0.000234896 -0.000176495 -0.000146263 38 1 0.000008546 -0.000292975 -0.001086663 39 1 -0.000232473 0.000449192 -0.000496134 40 1 -0.000630319 -0.001889172 0.000994618 ------------------------------------------------------------------- Cartesian Forces: Max 0.004062922 RMS 0.000924265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004361216 RMS 0.000623494 Search for a local minimum. Step number 7 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -6.25D-04 DEPred=-5.57D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 2.9856D+00 1.8647D+00 Trust test= 1.12D+00 RLast= 6.22D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00354 0.00687 0.00963 0.01058 Eigenvalues --- 0.01250 0.01676 0.01723 0.01803 0.02110 Eigenvalues --- 0.02114 0.02163 0.02170 0.02174 0.02179 Eigenvalues --- 0.02195 0.02200 0.02205 0.02210 0.02214 Eigenvalues --- 0.02217 0.02219 0.02225 0.02225 0.02235 Eigenvalues --- 0.02243 0.02318 0.02334 0.02362 0.02374 Eigenvalues --- 0.02383 0.02399 0.02406 0.05590 0.06416 Eigenvalues --- 0.06441 0.07086 0.07751 0.15279 0.15947 Eigenvalues --- 0.15976 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16062 0.16121 0.16673 0.17698 0.20796 Eigenvalues --- 0.21997 0.22000 0.22001 0.22002 0.22006 Eigenvalues --- 0.22039 0.23286 0.23463 0.23616 0.23773 Eigenvalues --- 0.25009 0.25202 0.25340 0.25425 0.25672 Eigenvalues --- 0.28023 0.29860 0.34637 0.34723 0.34945 Eigenvalues --- 0.35165 0.35569 0.35591 0.35640 0.35645 Eigenvalues --- 0.35670 0.35672 0.35676 0.35686 0.35751 Eigenvalues --- 0.35758 0.35778 0.35782 0.35806 0.35857 Eigenvalues --- 0.36108 0.42183 0.42274 0.42504 0.42642 Eigenvalues --- 0.43634 0.44319 0.46080 0.46159 0.46472 Eigenvalues --- 0.46567 0.47141 0.47293 0.47541 0.47730 Eigenvalues --- 0.47944 0.49013 0.49490 0.52610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-6.27216968D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30566 -2.00000 1.50058 0.47969 -0.28592 Iteration 1 RMS(Cart)= 0.13326645 RMS(Int)= 0.00728607 Iteration 2 RMS(Cart)= 0.01553988 RMS(Int)= 0.00167479 Iteration 3 RMS(Cart)= 0.00017373 RMS(Int)= 0.00167195 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00167195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45942 -0.00012 -0.00248 0.00017 -0.00231 3.45711 R2 3.48054 -0.00150 -0.00173 -0.00131 -0.00305 3.47749 R3 3.55169 -0.00213 -0.01435 -0.00523 -0.01958 3.53212 R4 3.15949 0.00148 0.03192 -0.00572 0.02620 3.18569 R5 2.64379 -0.00017 0.00147 -0.00018 0.00129 2.64508 R6 2.63946 0.00043 -0.00007 0.00035 0.00027 2.63973 R7 2.62504 0.00053 0.00118 0.00008 0.00126 2.62630 R8 2.04570 -0.00007 -0.00016 -0.00014 -0.00030 2.04540 R9 2.63134 -0.00050 -0.00165 -0.00001 -0.00165 2.62969 R10 2.04761 0.00005 0.00024 -0.00008 0.00017 2.04778 R11 2.62641 0.00029 0.00152 -0.00049 0.00103 2.62744 R12 2.04782 0.00005 0.00015 0.00001 0.00016 2.04799 R13 2.63010 -0.00020 -0.00120 0.00035 -0.00085 2.62925 R14 2.04759 0.00004 0.00002 0.00003 0.00005 2.04764 R15 2.04454 -0.00017 0.00021 -0.00052 -0.00031 2.04422 R16 2.64407 0.00034 0.00084 -0.00055 0.00028 2.64435 R17 2.63773 0.00073 0.00152 -0.00005 0.00147 2.63920 R18 2.62336 0.00169 0.00310 0.00007 0.00317 2.62653 R19 2.04712 0.00009 -0.00182 -0.00043 -0.00225 2.04486 R20 2.62824 0.00087 0.00185 -0.00023 0.00163 2.62987 R21 2.04774 0.00010 0.00008 0.00005 0.00013 2.04787 R22 2.62491 0.00127 0.00180 0.00018 0.00199 2.62690 R23 2.04739 0.00009 0.00023 0.00007 0.00030 2.04768 R24 2.62772 0.00122 0.00305 -0.00078 0.00227 2.62998 R25 2.04795 0.00007 -0.00011 0.00012 0.00000 2.04795 R26 2.04568 0.00017 0.00040 0.00030 0.00069 2.04637 R27 2.63606 0.00121 0.00427 -0.00010 0.00412 2.64018 R28 2.63827 -0.00055 0.00336 -0.00213 0.00119 2.63945 R29 2.63195 -0.00033 -0.00103 -0.00031 -0.00134 2.63061 R30 2.04769 0.00007 -0.00164 0.00105 -0.00059 2.04710 R31 2.62845 0.00038 0.00005 0.00047 0.00057 2.62901 R32 2.04846 0.00004 -0.00011 0.00005 -0.00006 2.04840 R33 2.63169 -0.00043 -0.00097 0.00002 -0.00089 2.63080 R34 2.04805 0.00002 -0.00003 -0.00003 -0.00006 2.04799 R35 2.62717 0.00042 -0.00058 0.00046 -0.00012 2.62705 R36 2.04807 0.00008 0.00018 -0.00010 0.00008 2.04814 R37 2.05111 -0.00004 0.00001 -0.00005 -0.00004 2.05108 R38 2.84285 0.00289 0.01935 -0.00181 0.01754 2.86038 R39 2.04017 0.00194 0.01226 -0.00308 0.00917 2.04935 R40 2.06419 0.00027 0.00118 0.00026 0.00145 2.06564 R41 2.07588 0.00086 0.00299 -0.00079 0.00220 2.07808 R42 2.07010 0.00044 -0.00021 -0.00130 -0.00151 2.06858 A1 1.90943 -0.00026 -0.02669 0.00187 -0.02477 1.88466 A2 1.81593 -0.00006 0.00536 0.00652 0.01164 1.82757 A3 1.89235 0.00067 -0.00853 -0.00072 -0.00910 1.88325 A4 1.76366 0.00049 0.01037 -0.00015 0.01065 1.77431 A5 1.98446 -0.00095 -0.00880 0.00673 -0.00103 1.98344 A6 2.08544 0.00011 0.02388 -0.01342 0.01060 2.09603 A7 2.08106 -0.00172 -0.01432 0.00116 -0.01312 2.06794 A8 2.12424 0.00196 0.01418 -0.00042 0.01380 2.13804 A9 2.07755 -0.00024 0.00044 -0.00088 -0.00043 2.07713 A10 2.10161 0.00008 -0.00089 0.00069 -0.00021 2.10140 A11 2.08119 -0.00036 -0.00270 0.00084 -0.00185 2.07934 A12 2.10038 0.00028 0.00356 -0.00152 0.00205 2.10243 A13 2.09795 0.00004 0.00010 0.00008 0.00018 2.09813 A14 2.08857 0.00001 -0.00001 0.00005 0.00004 2.08861 A15 2.09666 -0.00005 -0.00008 -0.00013 -0.00022 2.09644 A16 2.08979 -0.00002 0.00049 -0.00058 -0.00008 2.08971 A17 2.09684 -0.00002 -0.00039 0.00045 0.00006 2.09689 A18 2.09655 0.00004 -0.00010 0.00013 0.00003 2.09658 A19 2.09762 0.00003 -0.00010 0.00055 0.00044 2.09806 A20 2.09768 -0.00008 -0.00022 -0.00048 -0.00070 2.09698 A21 2.08787 0.00005 0.00034 -0.00007 0.00027 2.08814 A22 2.10180 0.00011 -0.00001 0.00010 0.00009 2.10189 A23 2.09746 -0.00003 -0.00117 0.00092 -0.00023 2.09723 A24 2.08385 -0.00008 0.00124 -0.00110 0.00016 2.08401 A25 2.08796 -0.00086 0.00376 0.00335 0.00713 2.09510 A26 2.12019 0.00073 -0.00077 -0.00424 -0.00497 2.11522 A27 2.07442 0.00012 -0.00301 0.00058 -0.00242 2.07200 A28 2.10345 0.00002 0.00216 -0.00076 0.00140 2.10485 A29 2.10179 -0.00046 -0.00386 0.00051 -0.00333 2.09846 A30 2.07780 0.00045 0.00181 0.00024 0.00207 2.07987 A31 2.09843 -0.00011 -0.00042 0.00026 -0.00015 2.09827 A32 2.08780 0.00016 0.00082 -0.00009 0.00073 2.08853 A33 2.09692 -0.00005 -0.00037 -0.00018 -0.00054 2.09638 A34 2.08783 0.00004 -0.00025 0.00020 -0.00004 2.08779 A35 2.09730 -0.00003 -0.00016 0.00015 -0.00002 2.09728 A36 2.09804 -0.00000 0.00043 -0.00035 0.00007 2.09812 A37 2.09951 -0.00024 -0.00118 -0.00045 -0.00162 2.09789 A38 2.09713 -0.00001 0.00009 -0.00005 0.00003 2.09716 A39 2.08654 0.00025 0.00109 0.00050 0.00159 2.08813 A40 2.10263 0.00018 0.00279 0.00013 0.00291 2.10554 A41 2.09921 -0.00044 -0.00344 -0.00076 -0.00419 2.09502 A42 2.08134 0.00026 0.00065 0.00062 0.00127 2.08261 A43 2.17277 -0.00078 0.00119 -0.00392 -0.00229 2.17048 A44 2.03111 0.00135 0.00503 0.00107 0.00653 2.03764 A45 2.07919 -0.00057 -0.00808 0.00297 -0.00491 2.07428 A46 2.10010 0.00043 0.00407 -0.00109 0.00287 2.10296 A47 2.09944 -0.00033 -0.00267 0.00042 -0.00219 2.09725 A48 2.08365 -0.00009 -0.00140 0.00067 -0.00067 2.08297 A49 2.09700 -0.00020 0.00089 -0.00080 0.00008 2.09708 A50 2.09075 0.00017 -0.00090 0.00063 -0.00026 2.09049 A51 2.09542 0.00003 0.00002 0.00017 0.00020 2.09561 A52 2.09201 -0.00013 -0.00214 0.00060 -0.00150 2.09052 A53 2.09411 0.00017 0.00250 -0.00069 0.00180 2.09591 A54 2.09702 -0.00004 -0.00038 0.00009 -0.00030 2.09672 A55 2.09235 0.00033 0.00097 0.00053 0.00151 2.09386 A56 2.09607 -0.00016 0.00004 0.00003 0.00007 2.09614 A57 2.09473 -0.00017 -0.00104 -0.00055 -0.00158 2.09315 A58 2.10562 0.00013 0.00417 -0.00221 0.00186 2.10748 A59 2.07597 -0.00039 0.00145 -0.00085 0.00064 2.07661 A60 2.10147 0.00026 -0.00559 0.00313 -0.00242 2.09905 A61 2.23761 -0.00436 -0.05176 0.00296 -0.03526 2.20236 A62 1.97498 0.00221 -0.02265 0.00006 -0.00825 1.96673 A63 2.06417 0.00206 -0.02449 0.00031 -0.01016 2.05401 A64 1.90582 0.00016 0.00083 -0.00072 0.00012 1.90593 A65 2.00055 0.00091 0.00766 -0.00310 0.00458 2.00513 A66 1.97036 -0.00015 -0.00103 0.00352 0.00251 1.97287 A67 1.85770 -0.00043 -0.00010 -0.00008 -0.00018 1.85752 A68 1.85282 0.00005 -0.00445 0.00094 -0.00350 1.84931 A69 1.86771 -0.00062 -0.00386 -0.00047 -0.00430 1.86341 D1 -1.50379 0.00043 0.05820 -0.00844 0.05004 -1.45375 D2 1.60988 0.00056 0.07903 -0.01424 0.06506 1.67495 D3 2.90644 0.00001 0.05420 -0.01187 0.04234 2.94878 D4 -0.26307 0.00013 0.07502 -0.01768 0.05737 -0.20571 D5 0.66928 -0.00048 0.02730 0.00065 0.02766 0.69693 D6 -2.50023 -0.00035 0.04813 -0.00515 0.04268 -2.45755 D7 -3.08808 0.00027 -0.17944 0.05239 -0.12703 3.06807 D8 0.09157 0.00059 -0.18166 0.06189 -0.11969 -0.02812 D9 -1.17999 0.00033 -0.17792 0.06018 -0.11782 -1.29781 D10 1.99966 0.00065 -0.18013 0.06967 -0.11047 1.88919 D11 1.07681 0.00025 -0.14460 0.04739 -0.09724 0.97957 D12 -2.02672 0.00056 -0.14681 0.05688 -0.08990 -2.11662 D13 1.52352 -0.00040 0.14280 -0.03097 0.11187 1.63539 D14 -1.63461 -0.00040 0.10740 -0.02245 0.08519 -1.54943 D15 -0.45635 -0.00027 0.16632 -0.03503 0.13103 -0.32533 D16 2.66870 -0.00027 0.13092 -0.02650 0.10435 2.77305 D17 -2.64703 0.00051 0.15147 -0.03513 0.11629 -2.53074 D18 0.47802 0.00050 0.11607 -0.02660 0.08961 0.56763 D19 -2.87647 -0.00014 -0.22451 0.02075 -0.20414 -3.08061 D20 0.39014 0.00054 0.05898 -0.01152 0.04799 0.43813 D21 -0.74868 -0.00062 -0.26941 0.02710 -0.24262 -0.99131 D22 2.51793 0.00006 0.01407 -0.00518 0.00950 2.52743 D23 1.33273 -0.00069 -0.24077 0.02190 -0.21956 1.11317 D24 -1.68385 -0.00001 0.04271 -0.01037 0.03257 -1.65128 D25 3.12503 0.00016 0.01766 -0.00167 0.01604 3.14107 D26 -0.01608 0.00004 0.00962 -0.00071 0.00895 -0.00713 D27 0.01060 0.00000 -0.00264 0.00397 0.00132 0.01191 D28 -3.13051 -0.00012 -0.01068 0.00493 -0.00578 -3.13629 D29 -3.11867 -0.00011 -0.01988 0.00273 -0.01709 -3.13576 D30 0.03679 -0.00011 -0.02818 0.00872 -0.01942 0.01737 D31 -0.00494 -0.00001 0.00085 -0.00303 -0.00218 -0.00713 D32 -3.13267 -0.00001 -0.00745 0.00295 -0.00452 -3.13719 D33 -0.00999 -0.00000 0.00362 -0.00340 0.00023 -0.00976 D34 3.13633 -0.00004 0.00181 -0.00212 -0.00030 3.13603 D35 3.13111 0.00012 0.01177 -0.00437 0.00742 3.13853 D36 -0.00575 0.00008 0.00996 -0.00309 0.00688 0.00113 D37 0.00358 0.00001 -0.00275 0.00182 -0.00093 0.00265 D38 -3.13848 0.00000 -0.00157 0.00169 0.00011 -3.13837 D39 3.14042 0.00004 -0.00094 0.00053 -0.00040 3.14003 D40 -0.00164 0.00004 0.00024 0.00040 0.00065 -0.00099 D41 0.00206 -0.00001 0.00097 -0.00089 0.00007 0.00214 D42 3.13631 0.00001 0.00285 -0.00108 0.00177 3.13809 D43 -3.13906 -0.00001 -0.00021 -0.00076 -0.00097 -3.14003 D44 -0.00481 0.00002 0.00167 -0.00095 0.00073 -0.00408 D45 -0.00134 0.00001 -0.00003 0.00152 0.00150 0.00016 D46 3.12649 0.00001 0.00821 -0.00440 0.00382 3.13031 D47 -3.13563 -0.00001 -0.00190 0.00171 -0.00019 -3.13582 D48 -0.00780 -0.00001 0.00634 -0.00421 0.00213 -0.00567 D49 -3.08889 0.00024 -0.01434 0.01326 -0.00100 -3.08989 D50 0.07089 0.00007 -0.02877 0.01379 -0.01492 0.05596 D51 0.01565 -0.00006 -0.01215 0.00391 -0.00823 0.00742 D52 -3.10776 -0.00022 -0.02657 0.00443 -0.02215 -3.12992 D53 3.09604 -0.00023 0.01043 -0.01291 -0.00235 3.09369 D54 -0.04186 -0.00026 0.00954 -0.01015 -0.00050 -0.04236 D55 -0.00778 0.00011 0.00826 -0.00355 0.00470 -0.00309 D56 3.13750 0.00008 0.00737 -0.00078 0.00655 -3.13914 D57 -0.01174 -0.00004 0.00721 -0.00262 0.00459 -0.00715 D58 3.13927 -0.00009 -0.00043 -0.00145 -0.00191 3.13736 D59 3.11192 0.00012 0.02141 -0.00314 0.01831 3.13022 D60 -0.02025 0.00007 0.01376 -0.00197 0.01181 -0.00844 D61 -0.00025 0.00009 0.00180 0.00091 0.00268 0.00243 D62 -3.13636 0.00003 -0.00374 0.00162 -0.00214 -3.13851 D63 3.13187 0.00014 0.00949 -0.00026 0.00921 3.14108 D64 -0.00424 0.00008 0.00394 0.00045 0.00439 0.00015 D65 0.00810 -0.00004 -0.00566 -0.00055 -0.00622 0.00188 D66 -3.13424 -0.00001 -0.00596 0.00042 -0.00552 -3.13977 D67 -3.13897 0.00002 -0.00012 -0.00125 -0.00139 -3.14037 D68 0.00187 0.00004 -0.00042 -0.00029 -0.00070 0.00117 D69 -0.00403 -0.00006 0.00057 0.00190 0.00250 -0.00153 D70 3.13391 -0.00003 0.00144 -0.00084 0.00065 3.13456 D71 3.13832 -0.00009 0.00087 0.00093 0.00181 3.14012 D72 -0.00693 -0.00006 0.00174 -0.00180 -0.00004 -0.00697 D73 3.13671 0.00003 -0.03302 0.01074 -0.02222 3.11449 D74 -0.00209 0.00008 -0.03382 0.01194 -0.02185 -0.02394 D75 0.01208 0.00002 0.00280 0.00201 0.00488 0.01696 D76 -3.12672 0.00008 0.00200 0.00322 0.00525 -3.12147 D77 3.14035 0.00001 0.02725 -0.00840 0.01908 -3.12376 D78 -0.01854 0.00008 0.02987 -0.00372 0.02634 0.00780 D79 -0.01685 -0.00001 -0.00554 -0.00042 -0.00605 -0.02290 D80 3.10744 0.00006 -0.00291 0.00426 0.00122 3.10866 D81 -0.00194 0.00000 0.00154 -0.00223 -0.00068 -0.00262 D82 -3.13689 -0.00004 -0.00291 -0.00107 -0.00400 -3.14088 D83 3.13689 -0.00006 0.00233 -0.00342 -0.00105 3.13584 D84 0.00194 -0.00009 -0.00212 -0.00226 -0.00436 -0.00242 D85 -0.00366 -0.00003 -0.00334 0.00088 -0.00248 -0.00615 D86 -3.13629 -0.00002 -0.00224 0.00024 -0.00202 -3.13831 D87 3.13127 0.00001 0.00113 -0.00029 0.00084 3.13210 D88 -0.00136 0.00002 0.00223 -0.00093 0.00130 -0.00006 D89 -0.00103 0.00005 0.00065 0.00070 0.00133 0.00030 D90 -3.13399 0.00003 0.00347 -0.00139 0.00210 -3.13189 D91 3.13157 0.00004 -0.00043 0.00134 0.00088 3.13245 D92 -0.00138 0.00002 0.00239 -0.00075 0.00165 0.00027 D93 0.01140 -0.00002 0.00393 -0.00094 0.00302 0.01443 D94 -3.11264 -0.00008 0.00123 -0.00565 -0.00437 -3.11700 D95 -3.13882 -0.00001 0.00112 0.00115 0.00227 -3.13656 D96 0.02032 -0.00007 -0.00158 -0.00356 -0.00512 0.01520 D97 2.94748 0.00017 0.06647 -0.02947 0.03801 2.98549 D98 -1.25376 0.00033 0.07198 -0.03212 0.04088 -1.21288 D99 0.89091 0.00009 0.07210 -0.03234 0.04076 0.93167 D100 -0.32465 -0.00056 -0.22848 0.00423 -0.22526 -0.54991 D101 1.75729 -0.00040 -0.22297 0.00158 -0.22239 1.53490 D102 -2.38122 -0.00064 -0.22285 0.00136 -0.22251 -2.60373 Item Value Threshold Converged? Maximum Force 0.004361 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.560024 0.001800 NO RMS Displacement 0.140676 0.001200 NO Predicted change in Energy=-5.702606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039192 -0.173169 -0.024284 2 6 0 -0.047541 -0.082794 1.800846 3 6 0 1.135731 -0.231730 2.533575 4 6 0 1.115879 -0.169370 3.921812 5 6 0 -0.081016 0.053646 4.595744 6 6 0 -1.259378 0.210985 3.874725 7 6 0 -1.244153 0.143475 2.485107 8 1 0 -2.170193 0.257234 1.937653 9 1 0 -2.195666 0.381699 4.392735 10 1 0 -0.094687 0.105043 5.678187 11 1 0 2.038177 -0.291421 4.477456 12 1 0 2.064883 -0.402180 2.005205 13 6 0 0.529067 1.485626 -0.652612 14 6 0 0.757088 1.677530 -2.019838 15 6 0 1.186752 2.909287 -2.499403 16 6 0 1.387306 3.971167 -1.622521 17 6 0 1.158237 3.792345 -0.263143 18 6 0 0.732933 2.557899 0.218691 19 1 0 0.565091 2.432486 1.281121 20 1 0 1.310021 4.613794 0.427254 21 1 0 1.719541 4.931884 -1.997760 22 1 0 1.362455 3.039975 -3.560736 23 1 0 0.596410 0.866638 -2.718099 24 6 0 -1.742522 -0.276437 -0.579644 25 6 0 -2.520006 0.825685 -0.944060 26 6 0 -3.831706 0.652640 -1.376873 27 6 0 -4.379767 -0.623791 -1.453230 28 6 0 -3.609537 -1.729077 -1.102236 29 6 0 -2.297590 -1.554449 -0.676923 30 1 0 -1.685474 -2.414309 -0.423921 31 1 0 -4.028325 -2.726540 -1.168354 32 1 0 -5.400073 -0.757511 -1.793236 33 1 0 -4.424307 1.515832 -1.657415 34 1 0 -2.104701 1.824974 -0.894739 35 6 0 1.123856 -1.397736 -0.431519 36 6 0 1.561933 -1.774737 -1.830480 37 1 0 2.384539 -2.491909 -1.768607 38 1 0 0.783698 -2.246615 -2.447698 39 1 0 1.946378 -0.924441 -2.402716 40 1 0 1.218185 -2.148361 0.345486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829424 0.000000 3 C 2.783608 1.399717 0.000000 4 C 4.090348 2.420648 1.389778 0.000000 5 C 4.627154 2.798426 2.411317 1.391574 0.000000 6 C 4.127484 2.419882 2.780509 2.405979 1.390382 7 C 2.836244 1.396886 2.409767 2.780601 2.411586 8 H 2.985937 2.154063 3.394605 3.862272 3.386969 9 H 4.981217 3.398247 3.864062 3.389952 2.149553 10 H 5.710823 3.882174 3.393512 2.150727 1.083749 11 H 4.927027 3.399704 2.143979 1.083638 2.150358 12 H 2.876577 2.146183 1.082382 2.151323 3.394635 13 C 1.840210 2.968480 3.670033 4.899869 5.474305 14 C 2.814728 4.282966 4.951991 6.232413 6.863333 15 C 4.116387 5.382209 5.932913 7.121457 7.752615 16 C 4.641906 5.496620 5.916145 6.925125 7.494649 17 C 4.127301 4.553093 4.900542 5.762884 6.254790 18 C 2.828258 3.175785 3.647323 4.614948 5.108071 19 H 2.961434 2.640467 2.998720 3.747836 4.130746 20 H 4.973320 5.078156 5.286404 5.926913 6.332950 21 H 5.725360 6.534446 6.894689 7.837636 8.397232 22 H 4.958004 6.362888 6.920700 8.145503 8.805108 23 H 2.940804 4.662291 5.392343 6.740295 7.390004 24 C 1.869115 2.928685 4.240103 5.333388 5.445567 25 C 2.897100 3.804331 5.155239 6.155202 6.101979 26 C 4.182739 4.995865 6.383506 7.295914 7.078039 27 C 4.666062 5.445170 6.816821 7.700630 7.451729 28 C 4.110480 4.881183 6.162690 7.071301 6.935095 29 C 2.791849 3.656204 4.883091 5.892247 5.941396 30 H 2.856027 3.615021 4.633534 5.636730 5.819117 31 H 4.936932 5.626028 6.826114 7.675399 7.519010 32 H 5.749456 6.482459 7.855857 8.687078 8.352809 33 H 5.044072 5.802694 7.178607 8.041228 7.752688 34 H 3.057211 3.890716 5.146239 6.127700 6.113781 35 C 1.685795 2.843360 3.186141 4.523322 5.369506 36 C 2.854139 4.317361 4.648387 5.988742 6.880307 37 H 3.730935 4.945689 5.017639 6.275711 7.284488 38 H 3.275119 4.839753 5.384865 6.707902 7.459826 39 H 3.139858 4.728003 5.050145 6.423357 7.351559 40 H 2.329838 2.826076 2.909985 4.088641 4.959985 6 7 8 9 10 6 C 0.000000 7 C 1.391340 0.000000 8 H 2.141021 1.081757 0.000000 9 H 1.083564 2.145034 2.458367 0.000000 10 H 2.149466 3.393892 4.280477 2.478515 0.000000 11 H 3.389627 3.864231 4.945908 4.287854 2.479526 12 H 3.862873 3.387884 4.286637 4.946416 4.290898 13 C 5.031901 3.845902 3.937565 5.839379 6.509539 14 C 6.400216 5.162637 5.123275 7.177675 7.903026 15 C 7.341246 6.197125 6.163597 8.082760 8.739499 16 C 7.166842 6.200679 6.254913 7.867991 8.393066 17 C 5.982721 5.161261 5.330943 6.675205 7.103901 18 C 4.779528 3.856806 4.083629 5.543932 6.042148 19 H 3.871762 3.156346 3.555915 4.637850 5.018615 20 H 6.153991 5.544576 5.776921 6.776837 7.062177 21 H 8.102279 7.197808 7.243608 8.767637 9.247161 22 H 8.376352 7.192798 7.103205 9.109575 9.802795 23 H 6.880346 5.566327 5.449907 7.654725 8.459034 24 C 4.506929 3.133273 2.608542 5.036172 6.482386 25 C 5.018738 3.721882 2.958002 5.365044 7.089122 26 C 5.864402 4.676492 3.728680 6.003200 8.002440 27 C 6.230632 5.092276 4.142042 6.321124 8.351659 28 C 5.835857 4.687272 3.906158 6.053851 7.854445 29 C 4.991206 3.740469 3.183462 5.427751 6.927778 30 H 5.054907 3.898649 3.598489 5.592685 6.790689 31 H 6.459780 5.416307 4.690719 6.629140 8.388473 32 H 7.085839 6.032219 5.037992 7.059197 9.203982 33 H 6.505687 5.399744 4.426015 6.546557 8.634060 34 H 5.105616 3.871866 3.237984 5.481670 7.085314 35 C 5.177985 4.060727 4.382084 6.120379 6.408720 36 C 6.667252 5.493446 5.679480 7.582755 7.915683 37 H 7.240922 6.181159 6.483805 8.197440 8.267131 38 H 7.084278 5.844423 5.850302 7.910510 8.504814 39 H 7.139491 5.933864 6.097648 8.064780 8.398022 40 H 4.915319 3.986678 4.450055 5.868203 5.936258 11 12 13 14 15 11 H 0.000000 12 H 2.474875 0.000000 13 C 5.634972 3.603683 0.000000 14 C 6.908892 4.715559 1.399331 0.000000 15 C 7.723084 5.659366 2.422808 1.389899 0.000000 16 C 7.470142 5.722384 2.802715 2.411599 1.391666 17 C 6.318601 4.854013 2.422498 2.778371 2.404468 18 C 5.287662 3.705103 1.396603 2.405545 2.778032 19 H 4.450418 3.287705 2.153408 3.391630 3.860850 20 H 6.402772 5.312226 3.400211 3.862078 3.389080 21 H 8.325435 6.677966 3.886303 3.393763 2.150909 22 H 8.727390 6.581910 3.401135 2.144083 1.083688 23 H 7.429388 5.106458 2.157294 1.082096 2.137463 24 C 6.314125 4.603649 2.875814 3.484278 4.734444 25 C 7.170621 5.588114 3.133258 3.552785 4.527752 26 C 8.343857 6.879016 4.498306 4.745612 5.615821 27 C 8.744914 7.317335 5.402525 5.657243 6.675571 28 C 8.068240 6.604232 5.259706 5.613766 6.816955 29 C 6.852864 5.249067 4.151221 4.645446 5.948699 30 H 6.511201 4.900459 4.490655 5.025555 6.395153 31 H 8.637559 7.252676 6.227211 6.559042 7.793027 32 H 9.739938 8.383315 6.441070 6.625059 7.571680 33 H 9.092113 7.694357 5.054350 5.196571 5.842486 34 H 7.106550 5.545748 2.666555 3.078542 3.818945 35 C 5.114485 2.795405 2.952361 3.480595 4.778133 36 C 6.497468 4.104796 3.617202 3.549898 4.746399 37 H 6.631396 4.325599 4.528687 4.482849 5.580473 38 H 7.304401 4.987156 4.149312 3.947491 5.171890 39 H 6.909842 4.440335 3.298493 2.886392 3.909457 40 H 4.603672 2.553569 3.831050 4.521594 5.802947 16 17 18 19 20 16 C 0.000000 17 C 1.390094 0.000000 18 C 2.411554 1.391727 0.000000 19 H 3.387434 2.141445 1.082892 0.000000 20 H 2.149539 1.083727 2.145515 2.458071 0.000000 21 H 1.083587 2.150002 3.394386 4.281448 2.479834 22 H 2.150445 3.388494 3.861705 4.944533 4.287624 23 H 3.385839 3.860340 3.391716 4.294953 4.944054 24 C 5.378249 5.006952 3.846905 4.015693 5.852028 25 C 5.061764 4.774326 3.864475 4.129293 5.558721 26 C 6.189592 5.999806 5.197284 5.437334 6.736689 27 C 7.375732 7.182482 6.249653 6.424105 7.958782 28 C 7.598152 7.343149 6.243400 6.358185 8.171499 29 C 6.708581 6.379825 5.186290 5.284367 7.230581 30 H 7.186997 6.828990 5.566372 5.609246 7.687114 31 H 8.625231 8.379481 7.246983 7.329049 9.215445 32 H 8.273938 8.127349 7.256277 7.430406 8.877323 33 H 6.309099 6.187997 5.585947 5.862537 6.842933 34 H 4.162922 3.862153 3.135135 3.497317 4.602772 35 C 5.505726 5.192926 4.027734 4.232725 6.075414 36 C 5.752318 5.797579 4.863957 5.326958 6.780424 37 H 6.541190 6.577392 5.672540 6.071318 7.514480 38 H 6.301276 6.432853 5.495049 5.987142 7.457049 39 H 4.988812 5.238990 4.524480 5.171805 6.251858 40 H 6.430419 5.972103 4.732909 4.720817 6.763274 21 22 23 24 25 21 H 0.000000 22 H 2.479864 0.000000 23 H 4.278614 2.453621 0.000000 24 C 6.412764 5.433818 3.369008 0.000000 25 C 5.995408 5.179148 3.586215 1.397123 0.000000 26 C 7.036602 6.119471 4.631727 2.421456 1.392059 27 C 8.268228 7.130068 5.346364 2.799798 2.412249 28 C 8.577262 7.314969 5.199878 2.422604 2.781889 29 C 7.743027 6.543779 4.289907 1.396739 2.405384 30 H 8.248494 6.991330 4.608130 2.144295 3.385934 31 H 9.611314 8.248436 6.058120 3.402129 3.865700 32 H 9.115917 7.954668 6.281006 3.883544 3.394465 33 H 7.037905 6.279511 5.172437 3.400851 2.147450 34 H 5.049195 4.539266 3.396917 2.155548 1.083277 35 C 6.547675 5.435275 3.260988 3.081457 4.299306 36 C 6.710558 5.120061 2.949062 3.837827 4.920382 37 H 7.457040 5.904077 3.921579 4.832657 5.978366 38 H 7.253213 5.433401 3.130581 3.708505 4.755461 39 H 5.874691 4.171159 2.264916 4.165511 5.013901 40 H 7.474760 6.496015 4.343084 3.622948 4.947924 26 27 28 29 30 26 C 0.000000 27 C 1.391215 0.000000 28 C 2.407771 1.392159 0.000000 29 C 2.777532 2.409198 1.390176 0.000000 30 H 3.862720 3.394796 2.152132 1.085382 0.000000 31 H 3.391313 2.150865 1.083831 2.147265 2.478027 32 H 2.149805 1.083748 2.151149 3.392148 4.291649 33 H 1.083965 2.149805 3.391387 3.861466 4.946587 34 H 2.142281 3.388848 3.865083 3.391925 4.285900 35 C 5.445671 5.650907 4.792145 3.433813 2.987610 36 C 5.932054 6.063892 5.222693 4.034246 3.596264 37 H 6.977345 7.024610 6.079054 4.898258 4.287098 38 H 5.554664 5.503080 4.623702 3.620646 3.196969 39 H 6.076659 6.404062 5.762540 4.624558 4.396099 40 H 6.026071 6.074270 5.057529 3.709276 3.015618 31 32 33 34 35 31 H 0.000000 32 H 2.479768 0.000000 33 H 4.288789 2.477631 0.000000 34 H 4.948887 4.282056 2.461263 0.000000 35 C 5.371556 6.695208 6.385438 4.585195 0.000000 36 C 5.709232 7.036026 6.833218 5.222809 1.513649 37 H 6.445167 7.975520 7.901565 6.289069 2.138770 38 H 5.002261 6.394120 6.473320 5.228036 2.213884 39 H 6.361469 7.373579 6.862654 5.122940 2.187731 40 H 5.491072 7.092950 7.019661 5.326080 1.084469 36 37 38 39 40 36 C 0.000000 37 H 1.093089 0.000000 38 H 1.099671 1.756140 0.000000 39 H 1.094648 1.746721 1.761247 0.000000 40 H 2.234409 2.438810 2.828482 3.095296 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.044422 0.020446 0.784305 2 6 0 -1.762969 -0.030070 0.159137 3 6 0 -2.714522 0.806647 0.753829 4 6 0 -4.031462 0.801052 0.309845 5 6 0 -4.413239 -0.029572 -0.739340 6 6 0 -3.472077 -0.857527 -1.340895 7 6 0 -2.154040 -0.858705 -0.895244 8 1 0 -1.434894 -1.515737 -1.365707 9 1 0 -3.762688 -1.509378 -2.156214 10 1 0 -5.439841 -0.030816 -1.086611 11 1 0 -4.759523 1.449925 0.782244 12 1 0 -2.412597 1.453185 1.567695 13 6 0 0.816181 1.427021 -0.032569 14 6 0 2.127977 1.751770 0.330550 15 6 0 2.767449 2.848930 -0.234372 16 6 0 2.110282 3.634024 -1.176971 17 6 0 0.808949 3.316517 -1.548566 18 6 0 0.165938 2.221153 -0.979690 19 1 0 -0.850175 1.990592 -1.274669 20 1 0 0.289609 3.920937 -2.283023 21 1 0 2.610721 4.487489 -1.618918 22 1 0 3.782172 3.088917 0.060792 23 1 0 2.658706 1.146822 1.053942 24 6 0 0.793551 -1.448627 -0.011447 25 6 0 1.516220 -1.392676 -1.205839 26 6 0 2.135875 -2.532475 -1.710531 27 6 0 2.042778 -3.739847 -1.025649 28 6 0 1.333670 -3.803218 0.170702 29 6 0 0.721504 -2.662116 0.676399 30 1 0 0.186754 -2.700743 1.620117 31 1 0 1.265377 -4.739036 0.713169 32 1 0 2.528173 -4.625839 -1.417976 33 1 0 2.694207 -2.475757 -2.637909 34 1 0 1.601667 -0.458191 -1.747066 35 6 0 -0.107608 0.150075 2.463920 36 6 0 1.077348 0.298126 3.394024 37 1 0 0.717504 0.517155 4.402677 38 1 0 1.714081 -0.594511 3.477983 39 1 0 1.734403 1.130184 3.121605 40 1 0 -1.028159 -0.244778 2.879552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2960779 0.2847632 0.2024508 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.1554498332 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.04D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.38D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996880 -0.016654 0.000270 -0.077152 Ang= -9.05 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.10977111 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0036 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 15 0.001063172 -0.001412383 -0.000314766 2 6 0.000711592 -0.000444470 -0.000285876 3 6 0.000056934 -0.000206673 0.000115613 4 6 0.000044525 0.000028647 -0.000074273 5 6 -0.000097764 0.000033605 0.000059337 6 6 -0.000023397 -0.000009448 0.000040981 7 6 -0.000004969 -0.000087751 -0.000467562 8 1 -0.000177317 0.000055516 -0.000339675 9 1 -0.000014547 0.000004959 -0.000027168 10 1 -0.000021506 0.000014804 -0.000011213 11 1 0.000012176 -0.000022097 -0.000022353 12 1 -0.000020701 0.000077565 -0.000007511 13 6 0.000258713 -0.000619370 0.000442565 14 6 -0.000508734 0.000354403 -0.000663541 15 6 0.000015502 -0.000321337 0.000034813 16 6 0.000203610 0.000176891 0.000078074 17 6 -0.000044348 -0.000029947 -0.000194121 18 6 0.000513953 0.000290707 0.000549091 19 1 -0.000016382 0.000218340 -0.000307838 20 1 -0.000050485 0.000018316 -0.000007644 21 1 -0.000020497 -0.000017288 -0.000008812 22 1 -0.000050194 0.000002964 -0.000013153 23 1 -0.000604934 0.000106267 -0.000349525 24 6 0.000497973 -0.000403657 -0.000886208 25 6 -0.000065755 0.000282320 0.000532974 26 6 -0.000096096 0.000068687 0.000067093 27 6 0.000124794 -0.000044882 0.000008537 28 6 -0.000031731 0.000034817 0.000057010 29 6 -0.000014117 -0.000046806 0.000272559 30 1 0.000013997 0.000073296 -0.000140752 31 1 -0.000007513 -0.000022301 -0.000031403 32 1 0.000009487 -0.000011367 -0.000021878 33 1 -0.000024475 -0.000016807 -0.000013308 34 1 0.000040393 -0.000096439 0.000049658 35 6 -0.000884174 0.001212391 0.000839224 36 6 -0.000286792 0.000387522 0.001294203 37 1 0.000138826 0.000082462 -0.000034122 38 1 -0.000348453 -0.000139032 -0.000209388 39 1 0.000199137 0.000194700 0.000587109 40 1 -0.000489902 0.000232876 -0.000596752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412383 RMS 0.000357609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002961639 RMS 0.000390579 Search for a local minimum. Step number 8 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= 2.71D-04 DEPred=-5.70D-04 R=-4.75D-01 Trust test=-4.75D-01 RLast= 6.89D-01 DXMaxT set to 9.32D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00321 0.00633 0.00916 0.01007 Eigenvalues --- 0.01065 0.01669 0.01717 0.01848 0.02108 Eigenvalues --- 0.02114 0.02159 0.02172 0.02175 0.02179 Eigenvalues --- 0.02195 0.02199 0.02203 0.02210 0.02214 Eigenvalues --- 0.02216 0.02218 0.02224 0.02225 0.02234 Eigenvalues --- 0.02260 0.02320 0.02362 0.02373 0.02379 Eigenvalues --- 0.02384 0.02402 0.02407 0.05712 0.06361 Eigenvalues --- 0.06466 0.07082 0.08512 0.15208 0.15642 Eigenvalues --- 0.15946 0.15979 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16010 Eigenvalues --- 0.16079 0.16366 0.16907 0.17897 0.18267 Eigenvalues --- 0.21997 0.21999 0.22001 0.22006 0.22010 Eigenvalues --- 0.22085 0.23248 0.23463 0.23514 0.24069 Eigenvalues --- 0.24790 0.25042 0.25290 0.25742 0.26477 Eigenvalues --- 0.28053 0.33505 0.34695 0.34808 0.35009 Eigenvalues --- 0.35568 0.35589 0.35640 0.35645 0.35669 Eigenvalues --- 0.35672 0.35675 0.35686 0.35714 0.35751 Eigenvalues --- 0.35775 0.35782 0.35801 0.35851 0.36046 Eigenvalues --- 0.40876 0.42245 0.42287 0.42591 0.42900 Eigenvalues --- 0.44315 0.45314 0.46049 0.46401 0.46507 Eigenvalues --- 0.46952 0.47138 0.47232 0.47627 0.47808 Eigenvalues --- 0.48279 0.49253 0.49882 0.51620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.58456857D-03. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43360 0.56640 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.18030002 RMS(Int)= 0.02242217 Iteration 2 RMS(Cart)= 0.08030563 RMS(Int)= 0.00269698 Iteration 3 RMS(Cart)= 0.00458083 RMS(Int)= 0.00020421 Iteration 4 RMS(Cart)= 0.00001236 RMS(Int)= 0.00020410 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45711 -0.00107 0.00131 -0.00436 -0.00305 3.45406 R2 3.47749 0.00023 0.00173 -0.01713 -0.01540 3.46209 R3 3.53212 -0.00038 0.01109 -0.02763 -0.01654 3.51557 R4 3.18569 -0.00296 -0.01484 0.01138 -0.00346 3.18223 R5 2.64508 -0.00006 -0.00073 -0.00012 -0.00085 2.64423 R6 2.63973 -0.00034 -0.00015 0.00162 0.00146 2.64120 R7 2.62630 0.00001 -0.00072 0.00230 0.00158 2.62788 R8 2.04540 -0.00003 0.00017 -0.00013 0.00004 2.04544 R9 2.62969 0.00026 0.00093 -0.00232 -0.00139 2.62831 R10 2.04778 0.00000 -0.00009 0.00017 0.00008 2.04786 R11 2.62744 0.00008 -0.00059 0.00166 0.00108 2.62852 R12 2.04799 -0.00001 -0.00009 0.00017 0.00007 2.04806 R13 2.62925 -0.00004 0.00048 -0.00178 -0.00129 2.62796 R14 2.04764 0.00000 -0.00003 0.00004 0.00001 2.04765 R15 2.04422 0.00033 0.00018 -0.00073 -0.00055 2.04368 R16 2.64435 0.00080 -0.00016 0.00133 0.00120 2.64556 R17 2.63920 0.00058 -0.00083 0.00189 0.00109 2.64029 R18 2.62653 -0.00022 -0.00180 0.00467 0.00287 2.62940 R19 2.04486 0.00024 0.00128 0.00139 0.00266 2.04753 R20 2.62987 0.00008 -0.00092 0.00098 0.00001 2.62988 R21 2.04787 0.00001 -0.00008 0.00026 0.00018 2.04805 R22 2.62690 -0.00002 -0.00113 0.00440 0.00323 2.63013 R23 2.04768 -0.00002 -0.00017 0.00029 0.00013 2.04781 R24 2.62998 0.00013 -0.00128 0.00123 -0.00005 2.62994 R25 2.04795 0.00000 -0.00000 -0.00002 -0.00002 2.04793 R26 2.04637 -0.00032 -0.00039 0.00036 -0.00003 2.04634 R27 2.64018 0.00001 -0.00233 0.00627 0.00396 2.64414 R28 2.63945 -0.00008 -0.00067 -0.00503 -0.00568 2.63378 R29 2.63061 0.00004 0.00076 -0.00316 -0.00240 2.62821 R30 2.04710 -0.00007 0.00033 0.00114 0.00147 2.04857 R31 2.62901 0.00005 -0.00032 0.00329 0.00294 2.63196 R32 2.04840 0.00000 0.00003 -0.00001 0.00003 2.04843 R33 2.63080 -0.00002 0.00050 -0.00321 -0.00274 2.62806 R34 2.04799 -0.00000 0.00004 0.00005 0.00008 2.04807 R35 2.62705 -0.00004 0.00007 0.00272 0.00279 2.62984 R36 2.04814 0.00003 -0.00004 0.00030 0.00025 2.04840 R37 2.05108 -0.00008 0.00002 -0.00022 -0.00020 2.05088 R38 2.86038 -0.00173 -0.00993 0.01399 0.00406 2.86444 R39 2.04935 -0.00063 -0.00520 0.00700 0.00181 2.05116 R40 2.06564 0.00005 -0.00082 0.00123 0.00041 2.06605 R41 2.07808 0.00042 -0.00125 0.00372 0.00247 2.08055 R42 2.06858 -0.00009 0.00086 0.00220 0.00306 2.07164 A1 1.88466 0.00095 0.01403 0.00614 0.02034 1.90500 A2 1.82757 -0.00022 -0.00659 0.01104 0.00444 1.83201 A3 1.88325 -0.00066 0.00516 0.01716 0.02268 1.90592 A4 1.77431 -0.00050 -0.00603 0.00974 0.00317 1.77747 A5 1.98344 -0.00001 0.00058 -0.02568 -0.02531 1.95812 A6 2.09603 0.00055 -0.00600 -0.01490 -0.02116 2.07487 A7 2.06794 0.00128 0.00743 -0.00999 -0.00254 2.06541 A8 2.13804 -0.00171 -0.00782 0.01098 0.00318 2.14122 A9 2.07713 0.00043 0.00024 -0.00085 -0.00061 2.07652 A10 2.10140 -0.00030 0.00012 0.00069 0.00081 2.10221 A11 2.07934 0.00013 0.00105 -0.00231 -0.00125 2.07809 A12 2.10243 0.00017 -0.00116 0.00159 0.00044 2.10287 A13 2.09813 -0.00000 -0.00010 -0.00060 -0.00070 2.09743 A14 2.08861 -0.00003 -0.00002 0.00056 0.00054 2.08915 A15 2.09644 0.00003 0.00012 0.00004 0.00016 2.09660 A16 2.08971 0.00005 0.00005 0.00016 0.00021 2.08992 A17 2.09689 -0.00000 -0.00003 -0.00045 -0.00048 2.09641 A18 2.09658 -0.00005 -0.00002 0.00029 0.00027 2.09685 A19 2.09806 -0.00010 -0.00025 0.00063 0.00037 2.09843 A20 2.09698 0.00008 0.00040 -0.00095 -0.00055 2.09643 A21 2.08814 0.00002 -0.00015 0.00033 0.00018 2.08831 A22 2.10189 -0.00008 -0.00005 -0.00000 -0.00006 2.10182 A23 2.09723 -0.00016 0.00013 0.00022 0.00036 2.09758 A24 2.08401 0.00024 -0.00009 -0.00023 -0.00032 2.08369 A25 2.09510 -0.00075 -0.00404 -0.01344 -0.01779 2.07731 A26 2.11522 0.00103 0.00282 0.00995 0.01238 2.12760 A27 2.07200 -0.00027 0.00137 0.00159 0.00278 2.07478 A28 2.10485 0.00008 -0.00079 -0.00076 -0.00147 2.10339 A29 2.09846 0.00012 0.00189 -0.00467 -0.00280 2.09566 A30 2.07987 -0.00021 -0.00117 0.00544 0.00425 2.08411 A31 2.09827 0.00009 0.00009 -0.00146 -0.00138 2.09690 A32 2.08853 -0.00006 -0.00041 0.00233 0.00193 2.09046 A33 2.09638 -0.00003 0.00031 -0.00088 -0.00057 2.09581 A34 2.08779 -0.00000 0.00002 0.00215 0.00213 2.08992 A35 2.09728 -0.00001 0.00001 -0.00134 -0.00131 2.09597 A36 2.09812 0.00001 -0.00004 -0.00082 -0.00084 2.09728 A37 2.09789 0.00020 0.00092 -0.00171 -0.00078 2.09711 A38 2.09716 -0.00010 -0.00002 -0.00115 -0.00117 2.09599 A39 2.08813 -0.00010 -0.00090 0.00285 0.00195 2.09008 A40 2.10554 -0.00011 -0.00165 0.00014 -0.00143 2.10411 A41 2.09502 0.00021 0.00237 -0.00508 -0.00276 2.09226 A42 2.08261 -0.00011 -0.00072 0.00497 0.00420 2.08681 A43 2.17048 -0.00021 0.00130 -0.01521 -0.01414 2.15634 A44 2.03764 0.00007 -0.00370 0.01688 0.01295 2.05059 A45 2.07428 0.00015 0.00278 -0.00070 0.00198 2.07626 A46 2.10296 -0.00008 -0.00162 0.00230 0.00073 2.10369 A47 2.09725 -0.00005 0.00124 -0.00313 -0.00192 2.09532 A48 2.08297 0.00013 0.00038 0.00081 0.00115 2.08412 A49 2.09708 -0.00008 -0.00004 -0.00274 -0.00278 2.09430 A50 2.09049 0.00007 0.00015 0.00259 0.00273 2.09322 A51 2.09561 0.00001 -0.00011 0.00016 0.00004 2.09566 A52 2.09052 0.00010 0.00085 0.00025 0.00107 2.09159 A53 2.09591 -0.00004 -0.00102 0.00107 0.00006 2.09597 A54 2.09672 -0.00006 0.00017 -0.00131 -0.00112 2.09560 A55 2.09386 -0.00002 -0.00085 0.00242 0.00156 2.09542 A56 2.09614 0.00000 -0.00004 -0.00105 -0.00110 2.09505 A57 2.09315 0.00002 0.00090 -0.00134 -0.00045 2.09270 A58 2.10748 -0.00006 -0.00105 -0.00145 -0.00245 2.10503 A59 2.07661 0.00000 -0.00037 -0.00585 -0.00623 2.07038 A60 2.09905 0.00006 0.00137 0.00735 0.00870 2.10775 A61 2.20236 -0.00023 0.01997 -0.05021 -0.02880 2.17355 A62 1.96673 -0.00004 0.00467 0.03341 0.03957 2.00630 A63 2.05401 0.00026 0.00576 0.02420 0.03139 2.08540 A64 1.90593 0.00015 -0.00007 0.00682 0.00675 1.91269 A65 2.00513 0.00017 -0.00260 0.00436 0.00174 2.00686 A66 1.97287 -0.00084 -0.00142 -0.00804 -0.00947 1.96340 A67 1.85752 0.00007 0.00010 -0.00132 -0.00123 1.85629 A68 1.84931 0.00006 0.00198 0.00708 0.00908 1.85839 A69 1.86341 0.00043 0.00244 -0.00837 -0.00596 1.85745 D1 -1.45375 -0.00019 -0.02834 -0.01849 -0.04692 -1.50067 D2 1.67495 -0.00016 -0.03685 -0.00573 -0.04266 1.63228 D3 2.94878 0.00011 -0.02398 -0.03640 -0.06034 2.88844 D4 -0.20571 0.00013 -0.03249 -0.02364 -0.05609 -0.26179 D5 0.69693 -0.00003 -0.01566 -0.03560 -0.05123 0.64570 D6 -2.45755 -0.00000 -0.02417 -0.02284 -0.04698 -2.50453 D7 3.06807 0.00083 0.07195 0.22763 0.29946 -2.91565 D8 -0.02812 0.00062 0.06779 0.27727 0.34485 0.31673 D9 -1.29781 0.00070 0.06673 0.24597 0.31280 -0.98501 D10 1.88919 0.00049 0.06257 0.29561 0.35819 2.24738 D11 0.97957 0.00101 0.05508 0.21783 0.27307 1.25264 D12 -2.11662 0.00080 0.05092 0.26748 0.31846 -1.79816 D13 1.63539 0.00014 -0.06336 -0.11878 -0.18210 1.45328 D14 -1.54943 0.00038 -0.04825 -0.09218 -0.14040 -1.68983 D15 -0.32533 -0.00064 -0.07421 -0.13269 -0.20694 -0.53227 D16 2.77305 -0.00039 -0.05910 -0.10609 -0.16524 2.60780 D17 -2.53074 -0.00056 -0.06586 -0.09653 -0.16237 -2.69312 D18 0.56763 -0.00032 -0.05075 -0.06993 -0.12067 0.44696 D19 -3.08061 0.00005 0.11562 0.03851 0.15418 -2.92643 D20 0.43813 0.00000 -0.02718 0.00849 -0.01870 0.41943 D21 -0.99131 0.00078 0.13742 0.04207 0.17924 -0.81206 D22 2.52743 0.00073 -0.00538 0.01204 0.00636 2.53380 D23 1.11317 0.00052 0.12436 0.01944 0.14408 1.25725 D24 -1.65128 0.00047 -0.01845 -0.01058 -0.02880 -1.68007 D25 3.14107 -0.00001 -0.00909 0.00853 -0.00050 3.14057 D26 -0.00713 0.00004 -0.00507 0.00407 -0.00095 -0.00808 D27 0.01191 -0.00002 -0.00075 -0.00387 -0.00462 0.00729 D28 -3.13629 0.00002 0.00327 -0.00833 -0.00508 -3.14136 D29 -3.13576 -0.00001 0.00968 -0.00819 0.00154 -3.13422 D30 0.01737 -0.00004 0.01100 -0.00701 0.00403 0.02140 D31 -0.00713 0.00002 0.00124 0.00458 0.00581 -0.00132 D32 -3.13719 -0.00001 0.00256 0.00575 0.00830 -3.12889 D33 -0.00976 0.00001 -0.00013 0.00026 0.00014 -0.00962 D34 3.13603 0.00001 0.00017 -0.00198 -0.00181 3.13422 D35 3.13853 -0.00004 -0.00420 0.00478 0.00060 3.13913 D36 0.00113 -0.00004 -0.00390 0.00255 -0.00134 -0.00021 D37 0.00265 0.00001 0.00053 0.00270 0.00322 0.00587 D38 -3.13837 0.00001 -0.00006 0.00102 0.00095 -3.13741 D39 3.14003 0.00001 0.00023 0.00495 0.00518 -3.13798 D40 -0.00099 0.00001 -0.00037 0.00327 0.00291 0.00192 D41 0.00214 -0.00001 -0.00004 -0.00200 -0.00205 0.00009 D42 3.13809 0.00000 -0.00100 -0.00090 -0.00190 3.13618 D43 -3.14003 -0.00001 0.00055 -0.00032 0.00022 -3.13981 D44 -0.00408 0.00000 -0.00041 0.00078 0.00037 -0.00371 D45 0.00016 -0.00001 -0.00085 -0.00167 -0.00251 -0.00235 D46 3.13031 0.00002 -0.00216 -0.00283 -0.00498 3.12533 D47 -3.13582 -0.00001 0.00011 -0.00276 -0.00265 -3.13847 D48 -0.00567 0.00001 -0.00121 -0.00392 -0.00512 -0.01079 D49 -3.08989 -0.00001 0.00057 0.05088 0.05110 -3.03879 D50 0.05596 0.00021 0.00845 0.04634 0.05450 0.11046 D51 0.00742 0.00023 0.00466 0.00269 0.00738 0.01479 D52 -3.12992 0.00045 0.01255 -0.00185 0.01077 -3.11915 D53 3.09369 -0.00001 0.00133 -0.04387 -0.04294 3.05074 D54 -0.04236 0.00001 0.00028 -0.04880 -0.04883 -0.09120 D55 -0.00309 -0.00020 -0.00266 0.00551 0.00290 -0.00018 D56 -3.13914 -0.00019 -0.00371 0.00059 -0.00299 3.14106 D57 -0.00715 -0.00008 -0.00260 -0.00873 -0.01138 -0.01854 D58 3.13736 0.00002 0.00108 -0.00845 -0.00736 3.13001 D59 3.13022 -0.00030 -0.01037 -0.00426 -0.01477 3.11545 D60 -0.00844 -0.00019 -0.00669 -0.00398 -0.01075 -0.01919 D61 0.00243 -0.00010 -0.00152 0.00653 0.00504 0.00747 D62 -3.13851 0.00005 0.00121 0.00762 0.00886 -3.12964 D63 3.14108 -0.00020 -0.00522 0.00626 0.00101 -3.14109 D64 0.00015 -0.00006 -0.00249 0.00735 0.00483 0.00498 D65 0.00188 0.00012 0.00352 0.00164 0.00520 0.00709 D66 -3.13977 0.00013 0.00313 0.00536 0.00846 -3.13131 D67 -3.14037 -0.00002 0.00079 0.00055 0.00138 -3.13899 D68 0.00117 -0.00001 0.00039 0.00427 0.00463 0.00580 D69 -0.00153 0.00003 -0.00142 -0.00772 -0.00921 -0.01074 D70 3.13456 0.00002 -0.00037 -0.00286 -0.00336 3.13120 D71 3.14012 0.00002 -0.00102 -0.01142 -0.01245 3.12767 D72 -0.00697 0.00001 0.00002 -0.00657 -0.00660 -0.01358 D73 3.11449 0.00016 0.01258 0.02683 0.03908 -3.12961 D74 -0.02394 0.00014 0.01238 0.03375 0.04585 0.02191 D75 0.01696 -0.00008 -0.00276 -0.00069 -0.00345 0.01352 D76 -3.12147 -0.00011 -0.00297 0.00623 0.00333 -3.11814 D77 -3.12376 -0.00011 -0.01080 -0.01952 -0.03067 3.12875 D78 0.00780 -0.00020 -0.01492 -0.01275 -0.02798 -0.02019 D79 -0.02290 0.00010 0.00343 0.00515 0.00861 -0.01429 D80 3.10866 0.00002 -0.00069 0.01191 0.01130 3.11996 D81 -0.00262 0.00001 0.00039 -0.00223 -0.00190 -0.00452 D82 -3.14088 0.00002 0.00226 -0.00344 -0.00117 3.14113 D83 3.13584 0.00003 0.00059 -0.00910 -0.00864 3.12720 D84 -0.00242 0.00004 0.00247 -0.01031 -0.00791 -0.01033 D85 -0.00615 0.00005 0.00141 0.00081 0.00225 -0.00390 D86 -3.13831 0.00003 0.00115 -0.00031 0.00087 -3.13744 D87 3.13210 0.00004 -0.00047 0.00203 0.00152 3.13363 D88 -0.00006 0.00002 -0.00074 0.00091 0.00014 0.00009 D89 0.00030 -0.00003 -0.00076 0.00358 0.00285 0.00315 D90 -3.13189 -0.00001 -0.00119 0.00108 -0.00015 -3.13204 D91 3.13245 -0.00001 -0.00050 0.00470 0.00423 3.13669 D92 0.00027 0.00001 -0.00093 0.00220 0.00123 0.00150 D93 0.01443 -0.00005 -0.00171 -0.00658 -0.00836 0.00607 D94 -3.11700 0.00004 0.00247 -0.01335 -0.01102 -3.12802 D95 -3.13656 -0.00007 -0.00128 -0.00408 -0.00536 3.14126 D96 0.01520 0.00002 0.00290 -0.01085 -0.00802 0.00717 D97 2.98549 -0.00014 -0.02153 -0.08084 -0.10228 2.88321 D98 -1.21288 0.00018 -0.02316 -0.07469 -0.09775 -1.31063 D99 0.93167 0.00020 -0.02309 -0.08925 -0.11221 0.81946 D100 -0.54991 -0.00015 0.12759 -0.04882 0.07865 -0.47126 D101 1.53490 0.00016 0.12596 -0.04267 0.08318 1.61808 D102 -2.60373 0.00019 0.12603 -0.05723 0.06871 -2.53502 Item Value Threshold Converged? Maximum Force 0.002962 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 1.261190 0.001800 NO RMS Displacement 0.240792 0.001200 NO Predicted change in Energy=-1.475738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.019857 -0.168413 0.023469 2 6 0 -0.113889 -0.062360 1.843292 3 6 0 1.042992 -0.254382 2.606638 4 6 0 0.991621 -0.182125 3.994424 5 6 0 -0.211171 0.093656 4.636042 6 6 0 -1.364985 0.290184 3.884485 7 6 0 -1.318582 0.211619 2.496827 8 1 0 -2.226816 0.351732 1.926696 9 1 0 -2.306284 0.500419 4.378330 10 1 0 -0.249342 0.153584 5.717498 11 1 0 1.893634 -0.339618 4.574018 12 1 0 1.976787 -0.466428 2.102002 13 6 0 0.512627 1.466972 -0.639202 14 6 0 0.412186 1.700213 -2.015944 15 6 0 0.890737 2.884044 -2.568732 16 6 0 1.455266 3.858831 -1.751511 17 6 0 1.547543 3.641312 -0.379910 18 6 0 1.084966 2.450289 0.171744 19 1 0 1.170303 2.287062 1.238840 20 1 0 1.977414 4.400529 0.262931 21 1 0 1.817607 4.785164 -2.181536 22 1 0 0.816567 3.047510 -3.637545 23 1 0 -0.047160 0.959797 -2.659969 24 6 0 -1.734169 -0.311953 -0.579636 25 6 0 -2.577604 0.787502 -0.773613 26 6 0 -3.884413 0.606536 -1.213841 27 6 0 -4.361287 -0.676644 -1.470455 28 6 0 -3.526411 -1.774110 -1.289819 29 6 0 -2.218899 -1.590383 -0.850098 30 1 0 -1.553667 -2.437524 -0.717260 31 1 0 -3.891450 -2.773495 -1.497075 32 1 0 -5.378156 -0.819166 -1.817252 33 1 0 -4.529578 1.465185 -1.360455 34 1 0 -2.212022 1.791334 -0.589635 35 6 0 1.120634 -1.376734 -0.381478 36 6 0 1.696918 -1.584687 -1.767944 37 1 0 2.565092 -2.246555 -1.708560 38 1 0 1.007459 -2.042035 -2.494328 39 1 0 2.048711 -0.650185 -2.220431 40 1 0 1.257674 -2.143413 0.374545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827811 0.000000 3 C 2.779741 1.399265 0.000000 4 C 4.088154 2.421542 1.390615 0.000000 5 C 4.625785 2.798795 2.410920 1.390840 0.000000 6 C 4.127414 2.419916 2.779892 2.405983 1.390952 7 C 2.837841 1.397661 2.409615 2.781163 2.411745 8 H 2.990044 2.154736 3.394310 3.862491 3.386736 9 H 4.982277 3.398489 3.863452 3.389605 2.149737 10 H 5.709477 3.882583 3.393231 2.149808 1.083788 11 H 4.924211 3.400571 2.145097 1.083680 2.149833 12 H 2.870311 2.145024 1.082402 2.152358 3.394439 13 C 1.832059 2.982307 3.712119 4.941604 5.498916 14 C 2.793724 4.275176 5.058323 6.324830 6.871573 15 C 4.098223 5.399678 6.054531 7.244763 7.804437 16 C 4.629217 5.546224 6.006826 7.039891 7.599631 17 C 4.124384 4.628193 4.934620 5.836311 6.390518 18 C 2.830909 3.247266 3.639467 4.642328 5.211876 19 H 2.971533 2.744867 2.888948 3.704330 4.273228 20 H 4.976405 5.175758 5.294743 5.991373 6.516376 21 H 5.712432 6.590024 6.994546 7.968608 8.520890 22 H 4.937604 6.369978 7.067077 8.289038 8.844984 23 H 2.911733 4.618292 5.513603 6.831106 7.349073 24 C 1.860362 2.925437 4.227089 5.326238 5.448609 25 C 2.880263 3.693285 5.061653 6.034378 5.945233 26 C 4.168309 4.900034 6.294169 7.178002 6.926535 27 C 4.656665 5.422053 6.782863 7.665708 7.423350 28 C 4.108406 4.938803 6.194464 7.132338 7.042385 29 C 2.792337 3.744366 4.936989 5.979969 6.079860 30 H 2.858937 3.777670 4.749426 5.810790 6.071821 31 H 4.939314 5.725231 6.894571 7.792056 7.705850 32 H 5.740233 6.456380 7.817987 8.646124 8.317210 33 H 5.028046 5.665307 7.053246 7.865876 7.515830 34 H 3.032785 3.709107 4.999623 5.930553 5.847496 35 C 1.683963 2.863778 3.192889 4.537869 5.395485 36 C 2.833289 4.317121 4.618907 5.972396 6.889752 37 H 3.714407 4.956138 4.990639 6.265917 7.310144 38 H 3.290155 4.898111 5.405259 6.750069 7.542441 39 H 3.063240 4.640714 4.946588 6.321467 7.257520 40 H 2.357132 2.892954 2.932024 4.125647 5.032131 6 7 8 9 10 6 C 0.000000 7 C 1.390655 0.000000 8 H 2.139971 1.081466 0.000000 9 H 1.083570 2.144532 2.457424 0.000000 10 H 2.150177 3.394020 4.280169 2.478846 0.000000 11 H 3.389795 3.864831 4.946149 4.287571 2.478536 12 H 3.862272 3.387490 4.286070 4.945822 4.290907 13 C 5.037261 3.842384 3.915628 5.835762 6.535536 14 C 6.321518 5.057329 4.932256 7.050981 7.914279 15 C 7.311662 6.138634 6.028318 8.010261 8.798682 16 C 7.242479 6.248581 6.275881 7.937452 8.510032 17 C 6.156131 5.315363 5.512491 6.881718 7.250616 18 C 4.944974 4.024264 4.295544 5.744383 6.149035 19 H 4.173086 3.476283 3.969769 5.013496 5.159990 20 H 6.417337 5.779347 6.069301 7.106155 7.262732 21 H 8.193311 7.255348 7.272568 8.854228 9.387148 22 H 8.303189 7.087430 6.891312 8.971852 9.850269 23 H 6.709316 5.363658 5.114503 7.406235 8.418600 24 C 4.519650 3.148247 2.639106 5.056549 6.486550 25 C 4.838972 3.551416 2.757648 5.167064 6.925113 26 C 5.695658 4.528632 3.560271 5.811552 7.839795 27 C 6.211921 5.078030 4.141758 6.310056 8.322503 28 C 5.975490 4.812100 4.068675 6.228170 7.972307 29 C 5.165460 3.906365 3.388578 5.631656 7.074878 30 H 5.352761 4.171759 3.901741 5.929838 7.058415 31 H 6.688074 5.610865 4.925470 6.910256 8.595511 32 H 7.060170 6.012814 5.031809 7.040095 9.166430 33 H 6.237361 5.173060 4.165076 6.229564 8.374852 34 H 4.794650 3.580500 2.899068 5.133812 6.805459 35 C 5.211080 4.093565 4.418221 6.158184 6.435543 36 C 6.696293 5.523425 5.726760 7.625613 7.927255 37 H 7.291276 6.229833 6.551990 8.265978 8.296267 38 H 7.194234 5.949878 5.977969 8.042288 8.592694 39 H 7.057451 5.859513 6.040086 7.989588 8.302880 40 H 5.012027 4.085015 4.558134 5.976783 6.007865 11 12 13 14 15 11 H 0.000000 12 H 2.476663 0.000000 13 C 5.687584 3.660054 0.000000 14 C 7.055721 4.909154 1.399967 0.000000 15 C 7.900422 5.849865 2.423663 1.391417 0.000000 16 C 7.604699 5.816305 2.801212 2.411964 1.391672 17 C 6.364667 4.818471 2.421990 2.780918 2.407444 18 C 5.274234 3.609499 1.397182 2.408573 2.781379 19 H 4.306514 2.996193 2.152238 3.393045 3.864214 20 H 6.407923 5.202831 3.400765 3.864572 3.391004 21 H 8.479781 6.778883 3.884864 3.394046 2.150178 22 H 8.947763 6.829075 3.403019 2.146700 1.083783 23 H 7.601692 5.367201 2.157333 1.083505 2.142592 24 C 6.302529 4.581074 2.866395 3.273933 4.589230 25 C 7.061128 5.530278 3.166903 3.363818 4.432530 26 C 8.232882 6.819071 4.517136 4.505581 5.461211 27 C 8.704785 7.278586 5.388981 5.360322 6.439602 28 C 8.112905 6.595427 5.219362 5.301955 6.545625 29 C 6.920866 5.251852 4.105257 4.371479 5.713496 30 H 6.654526 4.929255 4.418230 4.761515 6.141836 31 H 8.732074 7.260311 6.173605 6.229331 7.485019 32 H 9.693154 8.341472 6.427718 6.317817 7.319666 33 H 8.929330 7.619220 5.093529 4.990585 5.731746 34 H 6.932581 5.467039 2.744336 2.988165 3.839004 35 C 5.121531 2.780166 2.919376 3.555416 4.794910 36 C 6.466017 4.037983 3.462546 3.535903 4.610937 37 H 6.599852 4.246803 4.375663 4.506270 5.465017 38 H 7.324278 4.954633 3.999936 3.819375 4.928024 39 H 6.803311 4.326935 3.056500 2.871306 3.735370 40 H 4.614509 2.512670 3.823305 4.604644 5.837195 16 17 18 19 20 16 C 0.000000 17 C 1.391804 0.000000 18 C 2.412472 1.391702 0.000000 19 H 3.390260 2.143981 1.082876 0.000000 20 H 2.150361 1.083718 2.146675 2.463852 0.000000 21 H 1.083654 2.151090 3.395045 4.284681 2.479698 22 H 2.150186 3.391034 3.865151 4.947984 4.288583 23 H 3.389244 3.864229 3.394388 4.294713 4.947816 24 C 5.379705 5.141773 4.017721 4.300894 6.057496 25 C 5.162691 5.031507 4.131946 4.510593 5.905639 26 C 6.275243 6.277854 5.478503 5.864295 7.136964 27 C 7.381180 7.399210 6.491240 6.835373 8.304303 28 C 7.533942 7.476612 6.422344 6.704204 8.416013 29 C 6.633699 6.463574 5.318526 5.557421 7.398574 30 H 7.054604 6.832536 5.625249 5.793794 7.758110 31 H 8.522901 8.484129 7.405241 7.662624 9.434394 32 H 8.281524 8.362244 7.511151 7.865791 9.256176 33 H 6.457617 6.529042 5.902641 6.318264 7.320695 34 H 4.367322 4.195322 3.447324 3.876749 5.008607 35 C 5.422186 5.036173 3.866967 4.006407 5.875891 36 C 5.448903 5.409253 4.518618 4.930367 6.326605 37 H 6.205586 6.121086 5.271306 5.584469 6.958151 38 H 5.964271 6.087930 5.224455 5.718754 7.074597 39 H 4.572011 4.696342 4.032895 4.622291 5.628666 40 H 6.370721 5.840913 4.601419 4.514836 6.584349 21 22 23 24 25 21 H 0.000000 22 H 2.478202 0.000000 23 H 4.282486 2.461752 0.000000 24 C 6.415747 5.209900 2.964985 0.000000 25 C 6.105852 4.982985 3.160881 1.399218 0.000000 26 C 7.135152 5.825110 4.115894 2.422682 1.390791 27 C 8.277422 6.736155 4.764932 2.797911 2.410568 28 C 8.507512 6.900818 4.632142 2.419585 2.780028 29 C 7.662487 6.204351 3.807296 1.393734 2.406004 30 H 8.104123 6.650689 4.193503 2.137656 3.384142 31 H 9.497112 7.786599 5.483462 3.399226 3.863973 32 H 9.127992 7.525906 5.682817 3.881701 3.393179 33 H 7.209937 6.022471 4.694276 3.403265 2.147985 34 H 5.266410 4.476616 3.108756 2.156910 1.084056 35 C 6.457164 5.501669 3.466214 3.053346 4.302865 36 C 6.384405 5.072245 3.211217 3.847634 4.988738 37 H 7.087138 5.899614 4.243788 4.847763 6.043753 38 H 6.882211 5.219852 3.186009 3.765071 4.880555 39 H 5.440399 4.147208 2.679162 4.137245 5.055988 40 H 7.406231 6.575494 4.532193 3.635358 4.961641 26 27 28 29 30 26 C 0.000000 27 C 1.392771 0.000000 28 C 2.408612 1.390712 0.000000 29 C 2.780772 2.410308 1.391652 0.000000 30 H 3.865911 3.398637 2.158624 1.085278 0.000000 31 H 3.391884 2.149008 1.083964 2.148431 2.487211 32 H 2.151279 1.083791 2.149201 3.392796 4.296019 33 H 1.083980 2.151245 3.391809 3.864737 4.949837 34 H 2.142492 3.389115 3.863970 3.391740 4.281700 35 C 5.447630 5.632713 4.751632 3.379013 2.896534 36 C 6.021606 6.133098 5.248585 4.021952 3.521019 37 H 7.069724 7.106057 6.124129 4.904498 4.240675 38 H 5.708326 5.633475 4.698787 3.649229 3.142252 39 H 6.147725 6.453777 5.762918 4.579769 4.293161 40 H 6.043694 6.093288 5.078775 3.727218 3.030210 31 32 33 34 35 31 H 0.000000 32 H 2.476330 0.000000 33 H 4.288622 2.479316 0.000000 34 H 4.947887 4.283242 2.464063 0.000000 35 C 5.321323 6.678817 6.399984 4.602887 0.000000 36 C 5.719833 7.116539 6.945288 5.297711 1.515796 37 H 6.481460 8.071212 8.014521 6.354318 2.145739 38 H 5.052609 6.536813 6.651695 5.356084 2.218011 39 H 6.349583 7.439722 6.963349 5.174394 2.184251 40 H 5.514838 7.112794 7.037364 5.333916 1.085425 36 37 38 39 40 36 C 0.000000 37 H 1.093308 0.000000 38 H 1.100979 1.756554 0.000000 39 H 1.096265 1.754155 1.759680 0.000000 40 H 2.257293 2.461566 2.881548 3.096671 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.061561 0.046402 0.757174 2 6 0 -1.781623 -0.020120 0.142478 3 6 0 -2.734818 0.808311 0.745025 4 6 0 -4.055947 0.794039 0.311176 5 6 0 -4.439042 -0.037754 -0.735627 6 6 0 -3.496825 -0.861203 -1.343004 7 6 0 -2.176325 -0.854624 -0.906937 8 1 0 -1.458340 -1.511408 -1.378850 9 1 0 -3.789734 -1.515292 -2.155714 10 1 0 -5.468115 -0.045270 -1.075552 11 1 0 -4.785616 1.435648 0.791054 12 1 0 -2.430685 1.455328 1.557716 13 6 0 0.831458 1.396474 -0.100885 14 6 0 2.225977 1.462102 0.003610 15 6 0 2.924640 2.539803 -0.531621 16 6 0 2.242333 3.554023 -1.196878 17 6 0 0.857172 3.490806 -1.317086 18 6 0 0.155741 2.422050 -0.767005 19 1 0 -0.922768 2.387401 -0.857775 20 1 0 0.321104 4.272644 -1.842259 21 1 0 2.788428 4.387370 -1.623045 22 1 0 4.003160 2.583742 -0.434416 23 1 0 2.771426 0.666974 0.497816 24 6 0 0.760345 -1.465090 0.049496 25 6 0 1.295892 -1.520975 -1.241967 26 6 0 1.884647 -2.689742 -1.712763 27 6 0 1.949389 -3.815153 -0.894795 28 6 0 1.428455 -3.764992 0.393689 29 6 0 0.840636 -2.594058 0.862811 30 1 0 0.441747 -2.538268 1.870583 31 1 0 1.485070 -4.636218 1.036136 32 1 0 2.411282 -4.725547 -1.258719 33 1 0 2.296115 -2.722361 -2.715081 34 1 0 1.262615 -0.646516 -1.881805 35 6 0 -0.078225 0.256171 2.427938 36 6 0 1.134703 0.621830 3.260245 37 1 0 0.813042 0.950907 4.251994 38 1 0 1.851386 -0.197967 3.422890 39 1 0 1.705776 1.451469 2.827380 40 1 0 -0.983958 -0.080076 2.922643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2995766 0.2859160 0.2004623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1715.0646409407 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.24D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.88D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999786 0.015993 -0.008889 0.009682 Ang= 2.37 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11076869 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0036 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 15 0.003953702 -0.006327845 -0.001156993 2 6 0.000421718 -0.000773890 0.000679970 3 6 0.000015235 -0.000155953 0.000777331 4 6 0.000212200 0.000065287 -0.000537689 5 6 -0.000386153 0.000046902 0.000109175 6 6 0.000167222 0.000179553 0.000273811 7 6 0.000391302 -0.000142618 -0.000564778 8 1 -0.000272146 0.000058056 -0.000255730 9 1 -0.000027174 -0.000043268 -0.000028288 10 1 -0.000107003 -0.000023428 -0.000036067 11 1 0.000023755 0.000033598 -0.000071538 12 1 0.000003159 -0.000089360 -0.000006866 13 6 -0.000196903 0.001862453 -0.002436333 14 6 0.000814835 0.000976287 0.000187078 15 6 -0.000046563 0.000076668 0.000531269 16 6 -0.000189495 -0.000477855 -0.000132844 17 6 -0.000707506 -0.000812067 -0.000067560 18 6 0.000332915 -0.000100495 -0.000187869 19 1 0.000099809 0.000344331 0.000026645 20 1 0.000036623 -0.000156437 0.000063946 21 1 0.000074347 -0.000066136 0.000043893 22 1 -0.000102278 -0.000046546 0.000051992 23 1 0.000069306 0.000321233 -0.000136692 24 6 -0.002632263 0.003264835 0.000349011 25 6 -0.000117200 -0.000255223 -0.000042743 26 6 -0.000084224 -0.000379478 -0.000051544 27 6 0.000017098 0.000339570 -0.000006901 28 6 0.000279184 -0.000644279 0.000037884 29 6 0.000109473 -0.000276447 0.000287489 30 1 -0.000170101 -0.000219966 -0.000244089 31 1 0.000047140 0.000029196 0.000049997 32 1 0.000004082 0.000099233 -0.000027124 33 1 0.000027454 0.000008185 -0.000042251 34 1 -0.000280605 -0.000265116 0.000247876 35 6 0.000606378 0.003013659 0.001304577 36 6 -0.001719127 -0.000389674 0.001862661 37 1 0.000182584 0.000412857 0.000099296 38 1 0.000067673 -0.000170222 0.000609262 39 1 0.000020271 -0.000287256 0.000667500 40 1 -0.000938725 0.000971655 -0.002226761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006327845 RMS 0.000992621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004268566 RMS 0.000642224 Search for a local minimum. Step number 9 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -9.98D-04 DEPred=-1.48D-03 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-01 DXNew= 1.5680D+00 2.9140D+00 Trust test= 6.76D-01 RLast= 9.71D-01 DXMaxT set to 1.57D+00 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00290 0.00580 0.00899 0.01027 Eigenvalues --- 0.01078 0.01669 0.01717 0.01854 0.02108 Eigenvalues --- 0.02116 0.02161 0.02174 0.02175 0.02180 Eigenvalues --- 0.02195 0.02200 0.02204 0.02210 0.02214 Eigenvalues --- 0.02217 0.02218 0.02224 0.02226 0.02234 Eigenvalues --- 0.02269 0.02321 0.02360 0.02372 0.02381 Eigenvalues --- 0.02384 0.02401 0.02408 0.05968 0.06248 Eigenvalues --- 0.06427 0.07037 0.08483 0.15608 0.15815 Eigenvalues --- 0.15968 0.15975 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16011 Eigenvalues --- 0.16081 0.16414 0.16990 0.18023 0.18342 Eigenvalues --- 0.21997 0.21999 0.22001 0.22004 0.22007 Eigenvalues --- 0.22088 0.23251 0.23433 0.23511 0.24060 Eigenvalues --- 0.24964 0.25149 0.25480 0.25880 0.26513 Eigenvalues --- 0.27972 0.33274 0.34698 0.34829 0.34994 Eigenvalues --- 0.35567 0.35589 0.35640 0.35645 0.35669 Eigenvalues --- 0.35672 0.35674 0.35686 0.35721 0.35751 Eigenvalues --- 0.35777 0.35782 0.35801 0.35858 0.36014 Eigenvalues --- 0.40661 0.42237 0.42283 0.42590 0.42898 Eigenvalues --- 0.44326 0.44877 0.46059 0.46371 0.46502 Eigenvalues --- 0.46902 0.47107 0.47199 0.47622 0.47804 Eigenvalues --- 0.48165 0.49060 0.49589 0.51680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.68505651D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.19612 0.61721 1.23979 -1.81177 0.33766 RFO-DIIS coefs: 0.70731 -0.28631 Iteration 1 RMS(Cart)= 0.12947681 RMS(Int)= 0.00554015 Iteration 2 RMS(Cart)= 0.00932901 RMS(Int)= 0.00130876 Iteration 3 RMS(Cart)= 0.00005121 RMS(Int)= 0.00130854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45406 0.00026 0.00212 0.00084 0.00296 3.45702 R2 3.46209 0.00251 0.00369 0.00548 0.00918 3.47127 R3 3.51557 0.00233 0.01042 0.00241 0.01283 3.52841 R4 3.18223 -0.00427 0.01495 -0.01366 0.00129 3.18351 R5 2.64423 0.00016 0.00003 0.00032 0.00034 2.64457 R6 2.64120 -0.00044 -0.00013 -0.00056 -0.00069 2.64051 R7 2.62788 -0.00034 -0.00067 -0.00046 -0.00113 2.62676 R8 2.04544 0.00002 0.00009 -0.00004 0.00005 2.04549 R9 2.62831 0.00043 0.00044 0.00049 0.00093 2.62924 R10 2.04786 -0.00002 0.00003 -0.00010 -0.00006 2.04780 R11 2.62852 -0.00022 -0.00019 -0.00058 -0.00077 2.62775 R12 2.04806 -0.00003 -0.00004 -0.00003 -0.00008 2.04799 R13 2.62796 0.00007 0.00045 0.00039 0.00084 2.62880 R14 2.04765 0.00000 -0.00000 -0.00001 -0.00001 2.04764 R15 2.04368 0.00037 0.00021 0.00006 0.00027 2.04395 R16 2.64556 -0.00004 -0.00081 -0.00037 -0.00116 2.64439 R17 2.64029 -0.00037 -0.00073 -0.00050 -0.00122 2.63907 R18 2.62940 -0.00065 -0.00116 -0.00096 -0.00212 2.62728 R19 2.04753 -0.00017 -0.00042 -0.00095 -0.00136 2.04616 R20 2.62988 -0.00082 0.00027 -0.00071 -0.00045 2.62943 R21 2.04805 -0.00005 -0.00011 -0.00005 -0.00015 2.04790 R22 2.63013 -0.00041 -0.00132 -0.00083 -0.00217 2.62796 R23 2.04781 -0.00005 -0.00015 -0.00001 -0.00015 2.04766 R24 2.62994 -0.00112 0.00060 -0.00120 -0.00060 2.62934 R25 2.04793 -0.00006 -0.00008 0.00004 -0.00004 2.04789 R26 2.04634 -0.00002 0.00003 0.00010 0.00013 2.04647 R27 2.64414 -0.00029 -0.00165 -0.00113 -0.00282 2.64132 R28 2.63378 0.00068 0.00393 -0.00042 0.00347 2.63725 R29 2.62821 0.00011 0.00140 0.00011 0.00151 2.62972 R30 2.04857 -0.00030 -0.00133 0.00044 -0.00089 2.04768 R31 2.63196 -0.00018 -0.00175 -0.00010 -0.00181 2.63014 R32 2.04843 -0.00000 -0.00006 0.00002 -0.00003 2.04839 R33 2.62806 0.00019 0.00108 0.00056 0.00168 2.62974 R34 2.04807 -0.00001 -0.00002 -0.00003 -0.00006 2.04801 R35 2.62984 -0.00029 -0.00150 -0.00020 -0.00171 2.62814 R36 2.04840 -0.00005 0.00001 -0.00017 -0.00016 2.04824 R37 2.05088 0.00004 0.00003 0.00014 0.00017 2.05104 R38 2.86444 -0.00345 0.00407 -0.00746 -0.00339 2.86105 R39 2.05116 -0.00236 0.00413 -0.00577 -0.00165 2.04951 R40 2.06605 -0.00010 -0.00039 -0.00005 -0.00044 2.06561 R41 2.08055 -0.00037 -0.00045 -0.00150 -0.00195 2.07860 R42 2.07164 -0.00051 0.00063 -0.00205 -0.00142 2.07022 A1 1.90500 0.00086 -0.00846 -0.00114 -0.00942 1.89558 A2 1.83201 -0.00098 -0.00436 0.00011 -0.00444 1.82758 A3 1.90592 -0.00091 -0.00413 -0.00684 -0.01067 1.89525 A4 1.77747 -0.00053 0.00010 -0.00232 -0.00231 1.77517 A5 1.95812 -0.00017 -0.00004 0.01229 0.01287 1.97099 A6 2.07487 0.00175 0.01444 -0.00237 0.01190 2.08677 A7 2.06541 0.00145 -0.00127 0.00348 0.00223 2.06764 A8 2.14122 -0.00162 0.00082 -0.00329 -0.00245 2.13878 A9 2.07652 0.00017 0.00043 -0.00025 0.00018 2.07670 A10 2.10221 -0.00017 -0.00052 0.00022 -0.00030 2.10190 A11 2.07809 0.00009 -0.00027 0.00105 0.00079 2.07888 A12 2.10287 0.00009 0.00076 -0.00125 -0.00048 2.10238 A13 2.09743 0.00005 0.00030 0.00009 0.00039 2.09782 A14 2.08915 -0.00010 -0.00016 -0.00016 -0.00032 2.08883 A15 2.09660 0.00004 -0.00013 0.00006 -0.00007 2.09653 A16 2.08992 -0.00003 0.00035 -0.00045 -0.00009 2.08982 A17 2.09641 0.00012 -0.00036 0.00060 0.00024 2.09665 A18 2.09685 -0.00009 0.00001 -0.00015 -0.00014 2.09671 A19 2.09843 -0.00007 -0.00072 0.00041 -0.00032 2.09812 A20 2.09643 0.00007 0.00055 -0.00014 0.00041 2.09684 A21 2.08831 -0.00000 0.00017 -0.00027 -0.00010 2.08821 A22 2.10182 0.00005 0.00018 -0.00003 0.00014 2.10196 A23 2.09758 -0.00010 -0.00044 0.00041 -0.00002 2.09756 A24 2.08369 0.00005 0.00030 -0.00041 -0.00010 2.08360 A25 2.07731 0.00202 0.00346 0.00696 0.01028 2.08759 A26 2.12760 -0.00167 -0.00153 -0.00602 -0.00771 2.11988 A27 2.07478 -0.00036 -0.00020 -0.00074 -0.00103 2.07376 A28 2.10339 0.00018 0.00043 0.00013 0.00060 2.10399 A29 2.09566 0.00023 0.00039 0.00151 0.00190 2.09757 A30 2.08411 -0.00041 -0.00083 -0.00166 -0.00250 2.08162 A31 2.09690 -0.00004 0.00026 0.00040 0.00066 2.09756 A32 2.09046 -0.00006 -0.00065 -0.00051 -0.00115 2.08931 A33 2.09581 0.00010 0.00039 0.00011 0.00051 2.09632 A34 2.08992 -0.00010 -0.00058 -0.00049 -0.00109 2.08883 A35 2.09597 0.00009 0.00015 0.00053 0.00069 2.09666 A36 2.09728 0.00001 0.00044 -0.00005 0.00041 2.09769 A37 2.09711 0.00029 0.00038 0.00020 0.00058 2.09768 A38 2.09599 -0.00000 0.00065 0.00018 0.00084 2.09683 A39 2.09008 -0.00028 -0.00103 -0.00038 -0.00141 2.08868 A40 2.10411 0.00004 -0.00015 0.00051 0.00038 2.10449 A41 2.09226 0.00034 0.00172 0.00045 0.00215 2.09442 A42 2.08681 -0.00038 -0.00155 -0.00096 -0.00253 2.08428 A43 2.15634 0.00202 0.00734 0.00164 0.00928 2.16562 A44 2.05059 -0.00186 -0.00514 -0.00380 -0.00863 2.04196 A45 2.07626 -0.00017 -0.00320 0.00217 -0.00090 2.07536 A46 2.10369 -0.00012 0.00078 -0.00140 -0.00070 2.10300 A47 2.09532 0.00015 0.00037 0.00107 0.00147 2.09679 A48 2.08412 -0.00003 -0.00112 0.00034 -0.00074 2.08338 A49 2.09430 0.00024 0.00159 0.00017 0.00176 2.09606 A50 2.09322 -0.00013 -0.00152 -0.00021 -0.00172 2.09150 A51 2.09566 -0.00011 -0.00007 0.00003 -0.00004 2.09562 A52 2.09159 0.00004 -0.00099 0.00045 -0.00051 2.09108 A53 2.09597 -0.00012 0.00071 -0.00087 -0.00017 2.09579 A54 2.09560 0.00008 0.00027 0.00042 0.00068 2.09628 A55 2.09542 -0.00027 -0.00080 -0.00040 -0.00120 2.09422 A56 2.09505 0.00018 0.00016 0.00054 0.00070 2.09574 A57 2.09270 0.00009 0.00062 -0.00013 0.00049 2.09320 A58 2.10503 0.00027 0.00255 -0.00099 0.00149 2.10652 A59 2.07038 0.00020 0.00330 0.00047 0.00382 2.07420 A60 2.10775 -0.00047 -0.00590 0.00053 -0.00532 2.10243 A61 2.17355 0.00091 -0.00175 0.01152 0.02054 2.19410 A62 2.00630 -0.00012 -0.02716 -0.00519 -0.02122 1.98508 A63 2.08540 -0.00086 -0.02115 -0.00645 -0.01661 2.06879 A64 1.91269 0.00001 -0.00184 -0.00189 -0.00373 1.90895 A65 2.00686 -0.00030 0.00231 -0.00395 -0.00164 2.00522 A66 1.96340 -0.00047 0.00160 0.00384 0.00545 1.96885 A67 1.85629 0.00025 -0.00046 0.00090 0.00041 1.85670 A68 1.85839 -0.00006 -0.00328 -0.00122 -0.00448 1.85392 A69 1.85745 0.00064 0.00117 0.00240 0.00358 1.86103 D1 -1.50067 -0.00022 0.02505 -0.00387 0.02134 -1.47933 D2 1.63228 -0.00026 0.02794 -0.01082 0.01729 1.64957 D3 2.88844 0.00048 0.03038 -0.00084 0.02962 2.91806 D4 -0.26179 0.00044 0.03327 -0.00779 0.02556 -0.23623 D5 0.64570 -0.00046 0.01851 0.00623 0.02450 0.67020 D6 -2.50453 -0.00050 0.02141 -0.00071 0.02045 -2.48408 D7 -2.91565 0.00012 -0.16730 0.00007 -0.16725 -3.08290 D8 0.31673 0.00017 -0.18758 -0.00252 -0.19014 0.12660 D9 -0.98501 -0.00091 -0.17525 -0.00126 -0.17649 -1.16150 D10 2.24738 -0.00085 -0.19553 -0.00385 -0.19938 2.04799 D11 1.25264 0.00079 -0.15712 0.00146 -0.15563 1.09701 D12 -1.79816 0.00084 -0.17740 -0.00113 -0.17851 -1.97668 D13 1.45328 0.00019 0.09219 -0.00130 0.09094 1.54422 D14 -1.68983 0.00024 0.06772 0.00050 0.06844 -1.62139 D15 -0.53227 -0.00021 0.10305 0.00080 0.10359 -0.42868 D16 2.60780 -0.00016 0.07858 0.00260 0.08109 2.68889 D17 -2.69312 -0.00065 0.09293 -0.01184 0.08104 -2.61208 D18 0.44696 -0.00060 0.06846 -0.01004 0.05854 0.50549 D19 -2.92643 -0.00059 -0.08287 -0.00136 -0.08443 -3.01085 D20 0.41943 -0.00012 -0.00120 0.00024 -0.00058 0.41885 D21 -0.81206 -0.00024 -0.09546 0.00053 -0.09533 -0.90739 D22 2.53380 0.00023 -0.01379 0.00214 -0.01148 2.52232 D23 1.25725 0.00023 -0.08368 0.00598 -0.07797 1.17928 D24 -1.68007 0.00070 -0.00201 0.00758 0.00588 -1.67419 D25 3.14057 -0.00011 0.00208 -0.00389 -0.00180 3.13877 D26 -0.00808 -0.00008 -0.00065 -0.00088 -0.00152 -0.00960 D27 0.00729 -0.00006 -0.00069 0.00281 0.00212 0.00941 D28 -3.14136 -0.00004 -0.00342 0.00582 0.00240 -3.13896 D29 -3.13422 0.00008 -0.00338 0.00462 0.00126 -3.13296 D30 0.02140 0.00003 -0.00824 0.00795 -0.00029 0.02111 D31 -0.00132 0.00005 -0.00045 -0.00235 -0.00280 -0.00412 D32 -3.12889 0.00000 -0.00532 0.00097 -0.00435 -3.13324 D33 -0.00962 0.00005 0.00220 -0.00190 0.00030 -0.00932 D34 3.13422 0.00003 0.00120 -0.00016 0.00105 3.13527 D35 3.13913 0.00003 0.00498 -0.00497 0.00002 3.13914 D36 -0.00021 0.00001 0.00398 -0.00322 0.00076 0.00055 D37 0.00587 -0.00003 -0.00256 0.00049 -0.00206 0.00381 D38 -3.13741 -0.00004 -0.00179 0.00084 -0.00096 -3.13837 D39 -3.13798 -0.00001 -0.00155 -0.00126 -0.00281 -3.14079 D40 0.00192 -0.00002 -0.00079 -0.00092 -0.00170 0.00021 D41 0.00009 0.00002 0.00142 -0.00003 0.00138 0.00147 D42 3.13618 -0.00002 0.00167 -0.00071 0.00095 3.13714 D43 -3.13981 0.00003 0.00065 -0.00038 0.00027 -3.13954 D44 -0.00371 -0.00001 0.00090 -0.00106 -0.00015 -0.00387 D45 -0.00235 -0.00003 0.00009 0.00098 0.00107 -0.00127 D46 3.12533 0.00002 0.00492 -0.00231 0.00261 3.12794 D47 -3.13847 0.00001 -0.00016 0.00166 0.00150 -3.13697 D48 -0.01079 0.00005 0.00467 -0.00163 0.00304 -0.00776 D49 -3.03879 0.00004 -0.03040 0.00148 -0.02914 -3.06792 D50 0.11046 0.00012 -0.03552 0.00431 -0.03139 0.07907 D51 0.01479 -0.00009 -0.01095 0.00370 -0.00723 0.00756 D52 -3.11915 -0.00001 -0.01607 0.00652 -0.00948 -3.12863 D53 3.05074 0.00011 0.02811 -0.00271 0.02517 3.07591 D54 -0.09120 0.00005 0.02700 0.00044 0.02726 -0.06394 D55 -0.00018 0.00005 0.00753 -0.00568 0.00188 0.00170 D56 3.14106 -0.00002 0.00642 -0.00254 0.00397 -3.13815 D57 -0.01854 0.00010 0.00731 0.00008 0.00733 -0.01121 D58 3.13001 0.00007 0.00328 0.00118 0.00445 3.13445 D59 3.11545 0.00002 0.01237 -0.00271 0.00958 3.12503 D60 -0.01919 -0.00001 0.00835 -0.00161 0.00670 -0.01249 D61 0.00747 -0.00007 -0.00007 -0.00194 -0.00200 0.00547 D62 -3.12964 -0.00008 -0.00535 -0.00034 -0.00567 -3.13531 D63 -3.14109 -0.00004 0.00397 -0.00305 0.00089 -3.14020 D64 0.00498 -0.00005 -0.00131 -0.00145 -0.00278 0.00219 D65 0.00709 0.00003 -0.00332 -0.00003 -0.00333 0.00376 D66 -3.13131 -0.00002 -0.00589 -0.00002 -0.00592 -3.13723 D67 -3.13899 0.00004 0.00197 -0.00163 0.00035 -3.13864 D68 0.00580 -0.00001 -0.00061 -0.00162 -0.00225 0.00356 D69 -0.01074 -0.00002 -0.00048 0.00389 0.00337 -0.00736 D70 3.13120 0.00004 0.00059 0.00076 0.00129 3.13249 D71 3.12767 0.00003 0.00208 0.00388 0.00596 3.13363 D72 -0.01358 0.00009 0.00316 0.00075 0.00388 -0.00970 D73 -3.12961 -0.00006 -0.02399 0.00274 -0.02132 3.13225 D74 0.02191 -0.00015 -0.02684 0.00142 -0.02550 -0.00358 D75 0.01352 -0.00011 0.00061 0.00092 0.00159 0.01511 D76 -3.11814 -0.00020 -0.00224 -0.00040 -0.00258 -3.12072 D77 3.12875 0.00005 0.01899 -0.00222 0.01682 -3.13761 D78 -0.02019 -0.00008 0.01506 -0.00065 0.01447 -0.00572 D79 -0.01429 0.00010 -0.00389 -0.00050 -0.00446 -0.01875 D80 3.11996 -0.00003 -0.00781 0.00106 -0.00681 3.11315 D81 -0.00452 0.00004 0.00259 -0.00135 0.00123 -0.00329 D82 3.14113 0.00003 0.00112 -0.00005 0.00105 -3.14100 D83 3.12720 0.00013 0.00544 -0.00004 0.00538 3.13258 D84 -0.01033 0.00012 0.00396 0.00126 0.00521 -0.00512 D85 -0.00390 0.00004 -0.00263 0.00138 -0.00126 -0.00516 D86 -3.13744 0.00002 -0.00106 0.00060 -0.00046 -3.13790 D87 3.13363 0.00005 -0.00115 0.00008 -0.00109 3.13254 D88 0.00009 0.00002 0.00042 -0.00071 -0.00029 -0.00021 D89 0.00315 -0.00006 -0.00061 -0.00097 -0.00158 0.00157 D90 -3.13204 -0.00002 0.00141 -0.00158 -0.00017 -3.13220 D91 3.13669 -0.00003 -0.00218 -0.00019 -0.00238 3.13431 D92 0.00150 0.00000 -0.00016 -0.00080 -0.00096 0.00054 D93 0.00607 -0.00002 0.00395 0.00052 0.00447 0.01054 D94 -3.12802 0.00011 0.00791 -0.00108 0.00683 -3.12120 D95 3.14126 -0.00005 0.00193 0.00113 0.00306 -3.13886 D96 0.00717 0.00008 0.00589 -0.00047 0.00542 0.01259 D97 2.88321 -0.00012 0.05350 -0.00620 0.04788 2.93109 D98 -1.31063 0.00001 0.05305 -0.00910 0.04456 -1.26607 D99 0.81946 0.00025 0.05779 -0.00583 0.05255 0.87200 D100 -0.47126 -0.00051 -0.03160 -0.00761 -0.03982 -0.51108 D101 1.61808 -0.00038 -0.03205 -0.01051 -0.04314 1.57495 D102 -2.53502 -0.00014 -0.02732 -0.00724 -0.03515 -2.57016 Item Value Threshold Converged? Maximum Force 0.004269 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.692023 0.001800 NO RMS Displacement 0.131146 0.001200 NO Predicted change in Energy=-1.397639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.031270 -0.171447 -0.003009 2 6 0 -0.077441 -0.073861 1.820527 3 6 0 1.092600 -0.246224 2.568688 4 6 0 1.057458 -0.176836 3.956529 5 6 0 -0.142137 0.076148 4.614393 6 6 0 -1.308154 0.255067 3.878183 7 6 0 -1.277660 0.180033 2.489443 8 1 0 -2.194850 0.308694 1.930792 9 1 0 -2.246716 0.448320 4.384015 10 1 0 -0.167740 0.132985 5.696346 11 1 0 1.969712 -0.317992 4.524120 12 1 0 2.023928 -0.440557 2.052441 13 6 0 0.520808 1.476562 -0.650065 14 6 0 0.603485 1.680059 -2.032072 15 6 0 1.055780 2.891745 -2.542134 16 6 0 1.419135 3.921674 -1.679981 17 6 0 1.333971 3.731115 -0.305077 18 6 0 0.891902 2.515122 0.206672 19 1 0 0.838482 2.377353 1.279490 20 1 0 1.611212 4.529597 0.373126 21 1 0 1.766009 4.867719 -2.078490 22 1 0 1.120648 3.032252 -3.614728 23 1 0 0.309970 0.894089 -2.716557 24 6 0 -1.741016 -0.293080 -0.577873 25 6 0 -2.552057 0.811024 -0.855017 26 6 0 -3.861763 0.633553 -1.290558 27 6 0 -4.373857 -0.649800 -1.457601 28 6 0 -3.570447 -1.754996 -1.193737 29 6 0 -2.260486 -1.575120 -0.762656 30 1 0 -1.621231 -2.431462 -0.572783 31 1 0 -3.962039 -2.756339 -1.330728 32 1 0 -5.392785 -0.787741 -1.800092 33 1 0 -4.481168 1.497388 -1.502931 34 1 0 -2.162724 1.815348 -0.737063 35 6 0 1.122941 -1.387722 -0.411605 36 6 0 1.625892 -1.691622 -1.806915 37 1 0 2.473981 -2.378455 -1.745095 38 1 0 0.889347 -2.167182 -2.471167 39 1 0 1.990872 -0.800995 -2.330104 40 1 0 1.245578 -2.141152 0.358822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829378 0.000000 3 C 2.783098 1.399447 0.000000 4 C 4.090358 2.420972 1.390019 0.000000 5 C 4.627285 2.798638 2.411101 1.391334 0.000000 6 C 4.127908 2.420082 2.780233 2.405992 1.390545 7 C 2.837103 1.397296 2.409587 2.780733 2.411560 8 H 2.987596 2.154513 3.394433 3.862235 3.386654 9 H 4.981899 3.398514 3.863786 3.389857 2.149614 10 H 5.710948 3.882385 3.393303 2.150363 1.083748 11 H 4.926857 3.399978 2.144339 1.083647 2.150209 12 H 2.875409 2.145694 1.082426 2.151549 3.394468 13 C 1.836916 2.977505 3.695309 4.923660 5.487729 14 C 2.805815 4.287471 5.011665 6.286294 6.877788 15 C 4.108519 5.395537 5.997392 7.186711 7.783217 16 C 4.635951 5.518840 5.960636 6.978455 7.539548 17 C 4.125320 4.581279 4.912842 5.788767 6.303877 18 C 2.828835 3.201091 3.639290 4.619034 5.142551 19 H 2.965261 2.672093 2.934240 3.706530 4.168781 20 H 4.973681 5.112567 5.281848 5.941206 6.394981 21 H 5.719277 6.558952 6.942777 7.897533 8.449547 22 H 4.949237 6.373802 6.998845 8.223514 8.834682 23 H 2.928546 4.655335 5.463207 6.799684 7.390281 24 C 1.867154 2.927091 4.234669 5.329707 5.445399 25 C 2.892187 3.750371 5.111072 6.095526 6.021811 26 C 4.178698 4.949785 6.341411 7.237913 7.001055 27 C 4.663669 5.434797 6.801178 7.683468 7.436637 28 C 4.110697 4.910508 6.178692 7.101643 6.988617 29 C 2.792760 3.700310 4.909888 5.935879 6.010553 30 H 2.857109 3.697229 4.691373 5.724804 5.948330 31 H 4.938726 5.675931 6.859700 7.733322 7.613087 32 H 5.747147 6.470809 7.838347 8.667036 8.334340 33 H 5.039531 5.736462 7.119351 7.955194 7.633398 34 H 3.049557 3.802470 5.076929 6.030603 5.978768 35 C 1.684643 2.854744 3.191564 4.533335 5.385535 36 C 2.847425 4.321670 4.638909 5.986233 6.890873 37 H 3.724592 4.953239 5.006331 6.273929 7.301523 38 H 3.288018 4.871889 5.397363 6.730900 7.503442 39 H 3.106726 4.694079 5.011270 6.386125 7.317455 40 H 2.342052 2.856686 2.915074 4.103343 4.995203 6 7 8 9 10 6 C 0.000000 7 C 1.391100 0.000000 8 H 2.140429 1.081610 0.000000 9 H 1.083564 2.144867 2.457741 0.000000 10 H 2.149690 3.393872 4.280122 2.478667 0.000000 11 H 3.389696 3.864371 4.945873 4.287788 2.479152 12 H 3.862641 3.387711 4.286521 4.946184 4.290735 13 C 5.034102 3.843434 3.924224 5.835960 6.523514 14 C 6.373074 5.121804 5.041389 7.127903 7.919385 15 C 7.332171 6.173742 6.102935 8.052848 8.773843 16 C 7.195506 6.217449 6.257171 7.891432 8.442899 17 C 6.046768 5.219209 5.400431 6.751715 7.156728 18 C 4.840257 3.920546 4.167607 5.618967 6.077330 19 H 3.983133 3.281807 3.728893 4.783063 5.055521 20 H 6.251378 5.634100 5.893085 6.901280 7.129624 21 H 8.136891 7.218333 7.248962 8.797558 9.306190 22 H 8.351980 7.151779 7.011640 9.055150 9.836758 23 H 6.820357 5.489342 5.311748 7.559992 8.460758 24 C 4.510462 3.137986 2.619446 5.042394 6.482480 25 C 4.925400 3.634233 2.853185 5.260442 7.004646 26 C 5.777547 4.601268 3.641597 5.902836 7.919167 27 C 6.219961 5.084704 4.141013 6.313088 8.335654 28 C 5.906157 4.750476 3.989206 6.141513 7.913035 29 C 5.078771 3.823958 3.287511 5.530165 7.001137 30 H 5.208316 4.039205 3.755714 5.766648 6.927554 31 H 6.576049 5.515602 4.811953 6.772773 8.492624 32 H 7.072090 6.022536 5.034724 7.047607 9.183975 33 H 6.369283 5.285540 4.293099 6.383530 8.502755 34 H 4.946237 3.723967 3.064064 5.301062 6.942554 35 C 5.197236 4.078826 4.401408 6.141955 6.425377 36 C 6.687194 5.512930 5.706995 7.609472 7.927499 37 H 7.270574 6.209025 6.521572 8.236604 8.286198 38 H 7.142167 5.900253 5.917725 7.979302 8.550817 39 H 7.109267 5.905400 6.075106 8.037247 8.363960 40 H 4.964808 4.036605 4.506593 5.924835 5.971460 11 12 13 14 15 11 H 0.000000 12 H 2.475309 0.000000 13 C 5.664974 3.638440 0.000000 14 C 6.988735 4.816421 1.399353 0.000000 15 C 7.814706 5.757749 2.422574 1.390295 0.000000 16 C 7.534505 5.772851 2.801124 2.411243 1.391434 17 C 6.334080 4.841155 2.421418 2.779020 2.405485 18 C 5.275278 3.663930 1.396538 2.406759 2.779324 19 H 4.367171 3.153308 2.153026 3.392327 3.862205 20 H 6.392056 5.262401 3.399548 3.862688 3.389661 21 H 8.398068 6.731189 3.884697 3.393345 2.150317 22 H 8.842279 6.707692 3.401354 2.144922 1.083701 23 H 7.526704 5.240446 2.157340 1.082784 2.139460 24 C 6.308760 4.595117 2.872750 3.391851 4.671563 25 C 7.117316 5.564118 3.150785 3.478236 4.493579 26 C 8.289874 6.853518 4.508639 4.645800 5.554107 27 C 8.725362 7.300399 5.397340 5.525595 6.572649 28 C 8.090255 6.600186 5.241843 5.470294 6.694203 29 C 6.886577 5.250543 4.130501 4.517736 5.840980 30 H 6.583316 4.913521 4.457236 4.897294 6.275450 31 H 8.683918 7.255375 6.202956 6.404491 7.651592 32 H 9.717132 8.364817 6.435853 6.488382 7.461449 33 H 9.013034 7.662413 5.074207 5.115374 5.803616 34 H 7.021980 5.513483 2.706232 3.057330 3.843915 35 C 5.120812 2.789340 2.936588 3.508137 4.780952 36 C 6.487455 4.076546 3.549211 3.530473 4.676840 37 H 6.618372 4.287106 4.458153 4.478018 5.515576 38 H 7.315786 4.973081 4.090123 3.882755 5.062162 39 H 6.871253 4.397466 3.189182 2.858198 3.815192 40 H 4.604127 2.523132 3.825049 4.553055 5.812197 16 17 18 19 20 16 C 0.000000 17 C 1.390657 0.000000 18 C 2.411602 1.391385 0.000000 19 H 3.388297 2.142203 1.082946 0.000000 20 H 2.149816 1.083695 2.145512 2.459830 0.000000 21 H 1.083573 2.150237 3.394222 4.282319 2.479659 22 H 2.150212 3.389352 3.863011 4.945896 4.287852 23 H 3.386888 3.861675 3.392884 4.295089 4.945330 24 C 5.381947 5.071894 3.928584 4.151484 5.949794 25 C 5.111466 4.891890 3.986476 4.301774 5.715674 26 C 6.233079 6.128762 5.327226 5.633674 6.921015 27 C 7.382858 7.286977 6.365121 6.619955 8.123962 28 C 7.573437 7.412183 6.333057 6.529304 8.294622 29 C 6.678012 6.425390 5.254258 5.421808 7.317623 30 H 7.129660 6.839755 5.602864 5.710149 7.733031 31 H 8.583406 8.437223 7.328891 7.497534 9.330010 32 H 8.282226 8.240411 7.377892 7.637429 9.058306 33 H 6.381386 6.343519 5.729608 6.067527 7.059106 34 H 4.260918 4.010443 3.272775 3.659176 4.779357 35 C 5.466827 5.124292 3.958262 4.137210 5.989062 36 C 5.618537 5.634431 4.721226 5.167443 6.592143 37 H 6.388158 6.379665 5.500861 5.868618 7.276841 38 H 6.162858 6.299171 5.393960 5.892606 7.311494 39 H 4.801369 5.007222 4.317361 4.945611 5.988890 40 H 6.398805 5.910339 4.672165 4.629281 6.680778 21 22 23 24 25 21 H 0.000000 22 H 2.479003 0.000000 23 H 4.279826 2.456757 0.000000 24 C 6.417548 5.335677 3.192160 0.000000 25 C 6.049740 5.102806 3.415177 1.397727 0.000000 26 C 7.086665 5.998329 4.416414 2.421598 1.391589 27 C 8.278072 6.957032 5.089873 2.798754 2.411653 28 C 8.551076 7.126382 4.939056 2.421426 2.781422 29 C 7.710659 6.387039 4.064722 1.395572 2.405666 30 H 8.186488 6.828141 4.402794 2.141741 3.385234 31 H 9.565351 8.034809 5.787590 3.401084 3.865285 32 H 9.127434 7.765955 6.015802 3.882515 3.393957 33 H 7.121630 6.180278 4.979143 3.401461 2.147639 34 H 5.152799 4.532367 3.298687 2.156073 1.083587 35 C 6.505580 5.458588 3.343708 3.070527 4.305428 36 C 6.566455 5.083154 3.040559 3.847407 4.962319 37 H 7.288306 5.882414 4.041809 4.845348 6.018811 38 H 7.100181 5.328729 3.125264 3.743746 4.829587 39 H 5.678749 4.135376 2.418282 4.153948 5.041101 40 H 7.438791 6.524479 4.421087 3.634902 4.960926 26 27 28 29 30 26 C 0.000000 27 C 1.391812 0.000000 28 C 2.408195 1.391599 0.000000 29 C 2.778670 2.409461 1.390750 0.000000 30 H 3.863871 3.396199 2.154677 1.085366 0.000000 31 H 3.391613 2.150162 1.083881 2.147851 2.481815 32 H 2.150285 1.083762 2.150386 3.392276 4.293334 33 H 1.083963 2.150346 3.391609 3.862608 4.947755 34 H 2.142366 3.388989 3.864918 3.391974 4.284344 35 C 5.450265 5.643884 4.772266 3.406748 2.940384 36 C 5.982259 6.099542 5.232777 4.025914 3.551655 37 H 7.029968 7.068507 6.101460 4.901603 4.260034 38 H 5.640124 5.570555 4.657412 3.631940 3.158592 39 H 6.114894 6.426033 5.755843 4.596761 4.335192 40 H 6.041885 6.091106 5.074806 3.724324 3.028327 31 32 33 34 35 31 H 0.000000 32 H 2.478450 0.000000 33 H 4.288746 2.478137 0.000000 34 H 4.948767 4.282452 2.462282 0.000000 35 C 5.345551 6.688988 6.396944 4.600128 0.000000 36 C 5.708358 7.076643 6.896258 5.272290 1.514003 37 H 6.460406 8.026170 7.965858 6.332705 2.141275 38 H 5.018331 6.466713 6.573354 5.308748 2.214480 39 H 6.345019 7.402667 6.917664 5.160949 2.185908 40 H 5.509292 7.110590 7.035675 5.335859 1.084553 36 37 38 39 40 36 C 0.000000 37 H 1.093076 0.000000 38 H 1.099949 1.755814 0.000000 39 H 1.095515 1.750431 1.760604 0.000000 40 H 2.244356 2.447807 2.852440 3.095450 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.049784 0.031775 0.773234 2 6 0 -1.770943 -0.036714 0.157162 3 6 0 -2.728734 0.785901 0.760811 4 6 0 -4.047836 0.769155 0.322811 5 6 0 -4.425421 -0.059429 -0.729182 6 6 0 -3.478551 -0.875170 -1.338787 7 6 0 -2.158902 -0.865496 -0.898794 8 1 0 -1.436226 -1.514769 -1.374257 9 1 0 -3.766336 -1.526044 -2.155888 10 1 0 -5.453549 -0.069413 -1.071762 11 1 0 -4.780769 1.406846 0.802864 12 1 0 -2.429868 1.430539 1.577370 13 6 0 0.817560 1.418111 -0.063454 14 6 0 2.177064 1.635033 0.187310 15 6 0 2.831958 2.729345 -0.366328 16 6 0 2.142193 3.614819 -1.188671 17 6 0 0.792541 3.403733 -1.449074 18 6 0 0.133402 2.315050 -0.886706 19 1 0 -0.919789 2.167310 -1.090996 20 1 0 0.249102 4.086424 -2.091725 21 1 0 2.654851 4.464191 -1.624424 22 1 0 3.883503 2.887915 -0.157719 23 1 0 2.731857 0.946819 0.812598 24 6 0 0.786231 -1.453508 0.010818 25 6 0 1.412853 -1.444099 -1.238541 26 6 0 2.023600 -2.593501 -1.730868 27 6 0 2.018028 -3.763983 -0.977820 28 6 0 1.405316 -3.779893 0.271531 29 6 0 0.799306 -2.628762 0.763299 30 1 0 0.335734 -2.627310 1.744685 31 1 0 1.406014 -4.686613 0.865380 32 1 0 2.496722 -4.658042 -1.359986 33 1 0 2.506947 -2.574057 -2.700905 34 1 0 1.431503 -0.537017 -1.831006 35 6 0 -0.085500 0.196111 2.449462 36 6 0 1.113547 0.449966 3.338308 37 1 0 0.771195 0.722785 4.339897 38 1 0 1.786890 -0.410626 3.464325 39 1 0 1.732360 1.283653 2.988749 40 1 0 -0.999651 -0.169222 2.904562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973985 0.2850838 0.2015758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.6688996814 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.32D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.95D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999915 -0.009328 0.003378 -0.008404 Ang= -1.49 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11049985 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0036 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 15 0.001688403 -0.003428965 -0.001104103 2 6 0.000739216 -0.000555466 -0.000129765 3 6 0.000129906 -0.000249027 0.000321614 4 6 0.000068840 -0.000013239 -0.000177482 5 6 -0.000151059 0.000050073 0.000098356 6 6 0.000073229 0.000014659 0.000058354 7 6 0.000158098 -0.000077190 -0.000571033 8 1 -0.000214621 0.000069532 -0.000348386 9 1 -0.000015990 -0.000014378 -0.000036140 10 1 -0.000051076 0.000016163 -0.000009655 11 1 0.000015681 -0.000000620 -0.000036526 12 1 -0.000006296 0.000097698 -0.000012881 13 6 0.000290850 -0.000091089 -0.000116235 14 6 -0.000331317 0.000443214 -0.000441193 15 6 0.000053856 -0.000230787 0.000076341 16 6 0.000213864 0.000093053 -0.000035461 17 6 -0.000099060 -0.000192492 -0.000121365 18 6 0.000349905 0.000304908 0.000389537 19 1 -0.000054275 0.000291809 -0.000236246 20 1 -0.000006102 -0.000000357 0.000019092 21 1 -0.000025761 0.000012902 0.000003845 22 1 -0.000083440 0.000001535 -0.000006772 23 1 -0.000589045 0.000212845 -0.000274099 24 6 -0.000252062 0.000715175 -0.000459903 25 6 -0.000086674 0.000084599 0.000269691 26 6 -0.000057536 -0.000037097 0.000065846 27 6 0.000072771 0.000043550 -0.000015558 28 6 0.000004620 -0.000136516 0.000074080 29 6 0.000088186 -0.000105319 0.000259717 30 1 -0.000025933 0.000016590 -0.000121346 31 1 0.000020029 -0.000003189 -0.000011891 32 1 0.000003130 0.000032144 -0.000035974 33 1 -0.000019080 -0.000004937 -0.000018341 34 1 0.000007235 -0.000097797 0.000109966 35 6 -0.000274126 0.001917014 0.001480064 36 6 -0.000905055 0.000378203 0.001660216 37 1 0.000233941 0.000232911 0.000021551 38 1 -0.000298798 -0.000151074 -0.000013211 39 1 0.000134461 0.000007139 0.000689530 40 1 -0.000798917 0.000353822 -0.001264234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003428965 RMS 0.000524871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003837306 RMS 0.000454660 Search for a local minimum. Step number 10 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= 2.69D-04 DEPred=-1.40D-04 R=-1.92D+00 Trust test=-1.92D+00 RLast= 5.26D-01 DXMaxT set to 7.84D-01 ITU= -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00331 0.00661 0.00874 0.01014 Eigenvalues --- 0.01085 0.01668 0.01715 0.01841 0.02110 Eigenvalues --- 0.02116 0.02161 0.02175 0.02176 0.02180 Eigenvalues --- 0.02195 0.02200 0.02204 0.02210 0.02214 Eigenvalues --- 0.02217 0.02219 0.02224 0.02226 0.02234 Eigenvalues --- 0.02279 0.02323 0.02361 0.02373 0.02383 Eigenvalues --- 0.02390 0.02402 0.02414 0.05761 0.06345 Eigenvalues --- 0.06425 0.07055 0.08544 0.15440 0.15798 Eigenvalues --- 0.15942 0.15981 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16055 0.16455 0.16821 0.17818 0.18401 Eigenvalues --- 0.21998 0.22000 0.22001 0.22008 0.22010 Eigenvalues --- 0.22082 0.23236 0.23404 0.23509 0.24052 Eigenvalues --- 0.24967 0.25148 0.25447 0.26104 0.26502 Eigenvalues --- 0.27851 0.33477 0.34692 0.34829 0.34984 Eigenvalues --- 0.35567 0.35588 0.35640 0.35645 0.35669 Eigenvalues --- 0.35672 0.35674 0.35686 0.35725 0.35751 Eigenvalues --- 0.35781 0.35782 0.35801 0.35856 0.36049 Eigenvalues --- 0.41487 0.42273 0.42296 0.42577 0.43044 Eigenvalues --- 0.44324 0.45445 0.46044 0.46438 0.46520 Eigenvalues --- 0.47072 0.47178 0.47279 0.47666 0.47879 Eigenvalues --- 0.48580 0.49306 0.49929 0.51685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.82465808D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.06995 0.61092 0.00000 0.31913 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11839140 RMS(Int)= 0.00409001 Iteration 2 RMS(Cart)= 0.00712495 RMS(Int)= 0.00014031 Iteration 3 RMS(Cart)= 0.00002708 RMS(Int)= 0.00013969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45702 -0.00092 -0.00104 0.00143 0.00038 3.45740 R2 3.47127 0.00095 -0.00265 0.00041 -0.00224 3.46903 R3 3.52841 0.00016 -0.00041 -0.00136 -0.00177 3.52664 R4 3.18351 -0.00384 -0.00845 -0.00209 -0.01054 3.17297 R5 2.64457 0.00009 -0.00046 0.00013 -0.00033 2.64424 R6 2.64051 -0.00050 0.00009 0.00039 0.00048 2.64099 R7 2.62676 -0.00007 0.00014 0.00028 0.00042 2.62718 R8 2.04549 -0.00002 0.00004 -0.00006 -0.00002 2.04547 R9 2.62924 0.00030 0.00010 -0.00032 -0.00021 2.62903 R10 2.04780 -0.00001 -0.00002 0.00004 0.00002 2.04782 R11 2.62775 0.00002 0.00004 0.00009 0.00013 2.62788 R12 2.04799 -0.00001 -0.00001 -0.00000 -0.00001 2.04798 R13 2.62880 -0.00003 -0.00010 -0.00029 -0.00039 2.62841 R14 2.04764 -0.00001 -0.00001 0.00005 0.00004 2.04768 R15 2.04395 0.00037 0.00002 0.00011 0.00013 2.04407 R16 2.64439 0.00072 0.00061 -0.00023 0.00037 2.64477 R17 2.63907 0.00053 0.00031 -0.00024 0.00008 2.63915 R18 2.62728 -0.00019 0.00004 0.00085 0.00089 2.62817 R19 2.04616 0.00018 0.00114 0.00020 0.00134 2.04750 R20 2.62943 -0.00003 -0.00011 -0.00076 -0.00086 2.62856 R21 2.04790 0.00000 0.00004 -0.00001 0.00003 2.04793 R22 2.62796 -0.00002 0.00035 0.00092 0.00127 2.62923 R23 2.04766 0.00000 0.00001 -0.00004 -0.00003 2.04763 R24 2.62934 -0.00005 -0.00015 -0.00108 -0.00123 2.62810 R25 2.04789 0.00001 0.00005 -0.00013 -0.00008 2.04781 R26 2.04647 -0.00027 -0.00033 0.00038 0.00004 2.04651 R27 2.64132 -0.00008 0.00004 0.00139 0.00143 2.64275 R28 2.63725 0.00005 -0.00180 -0.00025 -0.00204 2.63520 R29 2.62972 0.00003 -0.00021 -0.00072 -0.00093 2.62879 R30 2.04768 -0.00008 0.00054 -0.00028 0.00026 2.04795 R31 2.63014 0.00001 0.00057 0.00061 0.00117 2.63132 R32 2.04839 0.00001 0.00004 -0.00002 0.00002 2.04841 R33 2.62974 0.00007 -0.00040 -0.00076 -0.00116 2.62858 R34 2.04801 0.00000 0.00005 -0.00002 0.00002 2.04804 R35 2.62814 -0.00006 0.00073 0.00036 0.00110 2.62923 R36 2.04824 -0.00000 0.00004 0.00003 0.00007 2.04831 R37 2.05104 -0.00005 -0.00008 0.00005 -0.00003 2.05101 R38 2.86105 -0.00255 -0.00374 0.00037 -0.00337 2.85768 R39 2.04951 -0.00123 -0.00197 -0.00036 -0.00233 2.04718 R40 2.06561 0.00004 -0.00019 0.00036 0.00017 2.06578 R41 2.07860 0.00027 0.00032 0.00033 0.00065 2.07925 R42 2.07022 -0.00028 0.00083 0.00020 0.00102 2.07125 A1 1.89558 0.00093 0.01017 0.00137 0.01159 1.90717 A2 1.82758 -0.00022 -0.00101 -0.00261 -0.00363 1.82395 A3 1.89525 -0.00102 0.00559 0.00255 0.00818 1.90343 A4 1.77517 -0.00081 -0.00226 0.00234 0.00011 1.77528 A5 1.97099 0.00015 -0.00356 -0.00800 -0.01154 1.95945 A6 2.08677 0.00107 -0.00770 0.00450 -0.00318 2.08359 A7 2.06764 0.00138 0.00292 -0.00109 0.00185 2.06949 A8 2.13878 -0.00178 -0.00314 0.00181 -0.00132 2.13746 A9 2.07670 0.00041 0.00016 -0.00070 -0.00053 2.07617 A10 2.10190 -0.00029 0.00009 0.00023 0.00032 2.10223 A11 2.07888 0.00013 0.00026 -0.00092 -0.00066 2.07822 A12 2.10238 0.00016 -0.00034 0.00067 0.00034 2.10272 A13 2.09782 -0.00001 -0.00019 0.00014 -0.00006 2.09776 A14 2.08883 -0.00004 0.00011 -0.00016 -0.00005 2.08878 A15 2.09653 0.00004 0.00008 0.00002 0.00010 2.09664 A16 2.08982 0.00001 0.00005 -0.00014 -0.00009 2.08973 A17 2.09665 0.00005 -0.00009 0.00028 0.00019 2.09684 A18 2.09671 -0.00006 0.00004 -0.00014 -0.00010 2.09661 A19 2.09812 -0.00004 0.00003 -0.00004 -0.00001 2.09811 A20 2.09684 0.00006 0.00002 -0.00015 -0.00013 2.09671 A21 2.08821 -0.00002 -0.00005 0.00019 0.00014 2.08835 A22 2.10196 -0.00008 -0.00014 0.00052 0.00037 2.10234 A23 2.09756 -0.00014 -0.00002 0.00005 0.00004 2.09760 A24 2.08360 0.00022 0.00014 -0.00056 -0.00042 2.08318 A25 2.08759 -0.00021 -0.00616 0.00162 -0.00455 2.08304 A26 2.11988 0.00058 0.00481 -0.00282 0.00198 2.12187 A27 2.07376 -0.00035 0.00084 0.00003 0.00087 2.07463 A28 2.10399 0.00012 -0.00054 0.00027 -0.00027 2.10372 A29 2.09757 0.00015 0.00019 -0.00087 -0.00068 2.09688 A30 2.08162 -0.00027 0.00031 0.00062 0.00093 2.08255 A31 2.09756 0.00009 -0.00013 -0.00070 -0.00082 2.09673 A32 2.08931 -0.00007 0.00022 0.00049 0.00071 2.09002 A33 2.09632 -0.00002 -0.00012 0.00022 0.00010 2.09642 A34 2.08883 -0.00005 0.00034 0.00037 0.00072 2.08955 A35 2.09666 0.00003 -0.00022 -0.00012 -0.00034 2.09633 A36 2.09769 0.00002 -0.00013 -0.00025 -0.00038 2.09730 A37 2.09768 0.00023 0.00023 -0.00007 0.00016 2.09785 A38 2.09683 -0.00010 -0.00041 0.00010 -0.00031 2.09652 A39 2.08868 -0.00013 0.00018 -0.00003 0.00015 2.08882 A40 2.10449 -0.00004 -0.00083 0.00009 -0.00073 2.10375 A41 2.09442 0.00025 0.00021 -0.00025 -0.00004 2.09438 A42 2.08428 -0.00021 0.00061 0.00017 0.00077 2.08505 A43 2.16562 0.00027 -0.00339 0.00156 -0.00186 2.16376 A44 2.04196 -0.00038 0.00181 -0.00023 0.00154 2.04351 A45 2.07536 0.00011 0.00177 -0.00119 0.00056 2.07592 A46 2.10300 -0.00009 -0.00050 0.00060 0.00010 2.10310 A47 2.09679 -0.00003 -0.00005 -0.00041 -0.00046 2.09633 A48 2.08338 0.00012 0.00054 -0.00018 0.00036 2.08374 A49 2.09606 -0.00000 -0.00078 -0.00005 -0.00082 2.09523 A50 2.09150 0.00002 0.00082 0.00025 0.00107 2.09257 A51 2.09562 -0.00002 -0.00004 -0.00020 -0.00024 2.09538 A52 2.09108 0.00007 0.00061 -0.00006 0.00055 2.09163 A53 2.09579 -0.00007 -0.00043 0.00013 -0.00030 2.09549 A54 2.09628 -0.00000 -0.00017 -0.00007 -0.00024 2.09604 A55 2.09422 -0.00008 0.00014 -0.00005 0.00009 2.09430 A56 2.09574 0.00006 -0.00032 0.00020 -0.00012 2.09562 A57 2.09320 0.00002 0.00019 -0.00014 0.00005 2.09324 A58 2.10652 -0.00001 -0.00120 0.00080 -0.00039 2.10612 A59 2.07420 0.00005 -0.00177 -0.00064 -0.00240 2.07179 A60 2.10243 -0.00004 0.00295 -0.00016 0.00279 2.10522 A61 2.19410 -0.00035 0.00134 -0.01349 -0.01099 2.18310 A62 1.98508 0.00022 0.00974 0.00551 0.01644 2.00152 A63 2.06879 0.00008 0.00867 0.00002 0.00984 2.07864 A64 1.90895 0.00010 0.00128 0.00290 0.00418 1.91314 A65 2.00522 0.00001 -0.00049 0.00095 0.00047 2.00569 A66 1.96885 -0.00077 -0.00285 -0.00370 -0.00655 1.96230 A67 1.85670 0.00019 0.00007 0.00013 0.00020 1.85690 A68 1.85392 -0.00000 0.00239 0.00070 0.00309 1.85700 A69 1.86103 0.00052 -0.00005 -0.00085 -0.00091 1.86012 D1 -1.47933 -0.00030 -0.02084 -0.00641 -0.02727 -1.50660 D2 1.64957 -0.00029 -0.02323 -0.00429 -0.02753 1.62204 D3 2.91806 0.00035 -0.02180 -0.00842 -0.03025 2.88781 D4 -0.23623 0.00036 -0.02418 -0.00630 -0.03051 -0.26674 D5 0.67020 -0.00018 -0.01527 -0.01377 -0.02899 0.64121 D6 -2.48408 -0.00017 -0.01765 -0.01165 -0.02926 -2.51334 D7 -3.08290 0.00058 0.10052 0.04104 0.14153 -2.94137 D8 0.12660 0.00040 0.10498 0.06140 0.16634 0.29294 D9 -1.16150 0.00030 0.10192 0.03964 0.14155 -1.01995 D10 2.04799 0.00012 0.10638 0.06000 0.16636 2.21436 D11 1.09701 0.00113 0.08863 0.04201 0.13069 1.22770 D12 -1.97668 0.00095 0.09309 0.06237 0.15550 -1.82118 D13 1.54422 0.00025 -0.06216 -0.03753 -0.09972 1.44450 D14 -1.62139 0.00040 -0.04603 -0.03088 -0.07693 -1.69833 D15 -0.42868 -0.00038 -0.07212 -0.03902 -0.11113 -0.53981 D16 2.68889 -0.00023 -0.05598 -0.03237 -0.08834 2.60055 D17 -2.61208 -0.00059 -0.06066 -0.03334 -0.09399 -2.70607 D18 0.50549 -0.00044 -0.04453 -0.02670 -0.07120 0.43429 D19 -3.01085 -0.00002 0.09446 -0.01856 0.07592 -2.93493 D20 0.41885 0.00017 -0.00881 0.01284 0.00403 0.42288 D21 -0.90739 0.00054 0.10889 -0.02020 0.08872 -0.81867 D22 2.52232 0.00073 0.00561 0.01121 0.01682 2.53914 D23 1.17928 0.00039 0.09660 -0.02040 0.07619 1.25547 D24 -1.67419 0.00057 -0.00667 0.01100 0.00430 -1.66990 D25 3.13877 -0.00002 -0.00328 0.00002 -0.00322 3.13555 D26 -0.00960 0.00004 -0.00114 -0.00225 -0.00336 -0.01296 D27 0.00941 -0.00002 -0.00091 -0.00204 -0.00296 0.00645 D28 -3.13896 0.00004 0.00123 -0.00432 -0.00310 3.14112 D29 -3.13296 -0.00001 0.00379 -0.00045 0.00337 -3.12959 D30 0.02111 -0.00003 0.00518 -0.00109 0.00412 0.02523 D31 -0.00412 0.00001 0.00145 0.00168 0.00312 -0.00100 D32 -3.13324 -0.00001 0.00284 0.00104 0.00387 -3.12937 D33 -0.00932 0.00001 -0.00040 0.00143 0.00104 -0.00828 D34 3.13527 0.00002 -0.00030 -0.00031 -0.00061 3.13466 D35 3.13914 -0.00005 -0.00257 0.00374 0.00118 3.14033 D36 0.00055 -0.00004 -0.00247 0.00200 -0.00046 0.00008 D37 0.00381 0.00000 0.00119 -0.00043 0.00076 0.00457 D38 -3.13837 0.00000 0.00055 -0.00106 -0.00051 -3.13888 D39 -3.14079 -0.00001 0.00109 0.00132 0.00241 -3.13838 D40 0.00021 -0.00001 0.00045 0.00069 0.00114 0.00135 D41 0.00147 -0.00000 -0.00065 0.00006 -0.00059 0.00088 D42 3.13714 -0.00000 -0.00085 -0.00038 -0.00123 3.13591 D43 -3.13954 -0.00001 -0.00001 0.00070 0.00068 -3.13886 D44 -0.00387 -0.00001 -0.00021 0.00025 0.00004 -0.00382 D45 -0.00127 -0.00000 -0.00068 -0.00070 -0.00137 -0.00265 D46 3.12794 0.00002 -0.00206 -0.00006 -0.00211 3.12583 D47 -3.13697 -0.00000 -0.00049 -0.00026 -0.00074 -3.13771 D48 -0.00776 0.00002 -0.00187 0.00038 -0.00148 -0.00923 D49 -3.06792 0.00002 0.01111 0.01276 0.02389 -3.04403 D50 0.07907 0.00023 0.01656 0.01057 0.02715 0.10622 D51 0.00756 0.00023 0.00699 -0.00718 -0.00019 0.00737 D52 -3.12863 0.00044 0.01245 -0.00937 0.00306 -3.12557 D53 3.07591 -0.00005 -0.00895 -0.01092 -0.01985 3.05606 D54 -0.06394 -0.00002 -0.00961 -0.01486 -0.02445 -0.08839 D55 0.00170 -0.00024 -0.00417 0.00922 0.00505 0.00675 D56 -3.13815 -0.00020 -0.00483 0.00528 0.00045 -3.13770 D57 -0.01121 -0.00006 -0.00465 0.00141 -0.00323 -0.01444 D58 3.13445 0.00004 -0.00118 -0.00083 -0.00200 3.13245 D59 3.12503 -0.00027 -0.01004 0.00358 -0.00646 3.11857 D60 -0.01249 -0.00017 -0.00657 0.00134 -0.00523 -0.01773 D61 0.00547 -0.00011 -0.00060 0.00243 0.00182 0.00730 D62 -3.13531 0.00004 0.00313 -0.00082 0.00231 -3.13300 D63 -3.14020 -0.00021 -0.00409 0.00469 0.00059 -3.13961 D64 0.00219 -0.00006 -0.00035 0.00143 0.00108 0.00328 D65 0.00376 0.00011 0.00342 -0.00040 0.00302 0.00678 D66 -3.13723 0.00012 0.00457 -0.00200 0.00258 -3.13465 D67 -3.13864 -0.00004 -0.00032 0.00285 0.00253 -3.13611 D68 0.00356 -0.00003 0.00083 0.00125 0.00209 0.00565 D69 -0.00736 0.00007 -0.00100 -0.00551 -0.00650 -0.01387 D70 3.13249 0.00003 -0.00034 -0.00160 -0.00193 3.13057 D71 3.13363 0.00006 -0.00215 -0.00392 -0.00606 3.12757 D72 -0.00970 0.00002 -0.00149 -0.00001 -0.00149 -0.01119 D73 3.13225 0.00007 0.01445 0.00448 0.01896 -3.13197 D74 -0.00358 0.00004 0.01605 0.00377 0.01985 0.01626 D75 0.01511 -0.00008 -0.00194 -0.00230 -0.00423 0.01088 D76 -3.12072 -0.00011 -0.00033 -0.00301 -0.00335 -3.12407 D77 -3.13761 -0.00006 -0.01194 -0.00296 -0.01486 3.13071 D78 -0.00572 -0.00014 -0.01293 -0.00295 -0.01584 -0.02156 D79 -0.01875 0.00009 0.00333 0.00337 0.00669 -0.01205 D80 3.11315 0.00001 0.00234 0.00338 0.00571 3.11886 D81 -0.00329 0.00001 -0.00032 0.00020 -0.00012 -0.00341 D82 -3.14100 0.00002 0.00067 -0.00051 0.00016 -3.14084 D83 3.13258 0.00004 -0.00191 0.00090 -0.00100 3.13158 D84 -0.00512 0.00006 -0.00093 0.00020 -0.00072 -0.00584 D85 -0.00516 0.00005 0.00124 0.00086 0.00210 -0.00305 D86 -3.13790 0.00003 0.00080 -0.00002 0.00078 -3.13712 D87 3.13254 0.00004 0.00026 0.00157 0.00183 3.13437 D88 -0.00021 0.00002 -0.00019 0.00069 0.00050 0.00030 D89 0.00157 -0.00004 0.00013 0.00020 0.00033 0.00190 D90 -3.13220 -0.00001 -0.00047 -0.00054 -0.00101 -3.13321 D91 3.13431 -0.00002 0.00058 0.00108 0.00166 3.13597 D92 0.00054 0.00001 -0.00002 0.00034 0.00032 0.00086 D93 0.01054 -0.00003 -0.00246 -0.00234 -0.00479 0.00575 D94 -3.12120 0.00005 -0.00144 -0.00234 -0.00376 -3.12496 D95 -3.13886 -0.00006 -0.00186 -0.00159 -0.00345 3.14088 D96 0.01259 0.00002 -0.00084 -0.00159 -0.00242 0.01017 D97 2.93109 -0.00016 -0.02402 -0.03566 -0.05960 2.87149 D98 -1.26607 0.00017 -0.02329 -0.03273 -0.05595 -1.32202 D99 0.87200 0.00025 -0.02607 -0.03615 -0.06214 0.80987 D100 -0.51108 -0.00034 0.08382 -0.06776 0.01598 -0.49510 D101 1.57495 -0.00001 0.08454 -0.06483 0.01963 1.59458 D102 -2.57016 0.00008 0.08177 -0.06825 0.01344 -2.55672 Item Value Threshold Converged? Maximum Force 0.003837 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.603157 0.001800 NO RMS Displacement 0.120057 0.001200 NO Predicted change in Energy=-4.106119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.025789 -0.170362 0.013637 2 6 0 -0.107061 -0.067176 1.835468 3 6 0 1.046083 -0.265447 2.602869 4 6 0 0.991125 -0.188725 3.989905 5 6 0 -0.211960 0.096279 4.627755 6 6 0 -1.361884 0.299014 3.872517 7 6 0 -1.311543 0.216545 2.484984 8 1 0 -2.217293 0.362158 1.911888 9 1 0 -2.303463 0.516170 4.362858 10 1 0 -0.253300 0.158361 5.708928 11 1 0 1.890496 -0.350791 4.572299 12 1 0 1.979904 -0.485736 2.101791 13 6 0 0.517243 1.468397 -0.651829 14 6 0 0.447204 1.697912 -2.030655 15 6 0 0.921342 2.887113 -2.573998 16 6 0 1.455487 3.869047 -1.746163 17 6 0 1.521428 3.652948 -0.373302 18 6 0 1.063012 2.457369 0.169451 19 1 0 1.129463 2.297555 1.238499 20 1 0 1.930389 4.416130 0.278317 21 1 0 1.817474 4.798689 -2.169048 22 1 0 0.868582 3.047969 -3.644411 23 1 0 0.014143 0.950972 -2.685247 24 6 0 -1.739404 -0.305265 -0.576831 25 6 0 -2.589640 0.790617 -0.755439 26 6 0 -3.898475 0.605485 -1.188831 27 6 0 -4.370732 -0.677609 -1.452480 28 6 0 -3.529644 -1.772751 -1.284932 29 6 0 -2.220602 -1.584703 -0.852672 30 1 0 -1.550967 -2.430466 -0.733271 31 1 0 -3.891024 -2.772499 -1.496556 32 1 0 -5.389099 -0.821772 -1.794115 33 1 0 -4.548867 1.461953 -1.324666 34 1 0 -2.230342 1.794651 -0.562350 35 6 0 1.123382 -1.375640 -0.388665 36 6 0 1.699465 -1.601263 -1.768533 37 1 0 2.574401 -2.252912 -1.698869 38 1 0 1.013658 -2.077736 -2.484970 39 1 0 2.042849 -0.671067 -2.235614 40 1 0 1.253091 -2.140148 0.367830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829580 0.000000 3 C 2.784629 1.399270 0.000000 4 C 4.091811 2.421237 1.390243 0.000000 5 C 4.627927 2.799034 2.411158 1.391221 0.000000 6 C 4.127578 2.420381 2.780095 2.405893 1.390615 7 C 2.836496 1.397549 2.409276 2.780524 2.411434 8 H 2.986361 2.154819 3.394255 3.862069 3.386442 9 H 4.981211 3.398849 3.863670 3.389732 2.149619 10 H 5.711593 3.882776 3.393467 2.150373 1.083743 11 H 4.928598 3.400135 2.144522 1.083659 2.150179 12 H 2.877222 2.145121 1.082417 2.151947 3.394629 13 C 1.835729 2.989044 3.725445 4.951395 5.503495 14 C 2.801280 4.285983 5.067837 6.332645 6.879982 15 C 4.104392 5.406370 6.062520 7.249171 7.806304 16 C 4.632253 5.546485 6.014627 7.041564 7.592167 17 C 4.123634 4.622766 4.943416 5.837572 6.376920 18 C 2.829325 3.243149 3.651785 4.647887 5.203536 19 H 2.967995 2.734469 2.904726 3.710925 4.258180 20 H 4.973275 5.164878 5.301198 5.988555 6.493719 21 H 5.715393 6.589130 7.000836 7.968052 8.510453 22 H 4.944621 6.378486 7.073806 8.293008 8.849225 23 H 2.922585 4.635534 5.523472 6.841861 7.366249 24 C 1.866215 2.922399 4.227412 5.322072 5.438938 25 C 2.890576 3.689418 5.060829 6.024889 5.925728 26 C 4.177047 4.896292 6.291595 7.166468 6.905241 27 C 4.662210 5.418682 6.779205 7.655592 7.406993 28 C 4.110357 4.935580 6.190657 7.125335 7.032793 29 C 2.792333 3.741127 4.934818 5.976161 6.074160 30 H 2.855188 3.777356 4.749927 5.813435 6.076017 31 H 4.938950 5.721846 6.889530 7.785405 7.698869 32 H 5.745722 6.453155 7.813740 8.634981 8.299759 33 H 5.038154 5.661654 7.050739 7.852447 7.490337 34 H 3.046829 3.704626 4.999757 5.919008 5.821986 35 C 1.679063 2.858817 3.191830 4.538517 5.395754 36 C 2.832808 4.313442 4.617409 5.971316 6.888229 37 H 3.710137 4.945626 4.979029 6.255381 7.301280 38 H 3.294996 4.895360 5.401070 6.744842 7.537861 39 H 3.062412 4.643330 4.956712 6.332130 7.264904 40 H 2.347717 2.881177 2.924509 4.122633 5.029407 6 7 8 9 10 6 C 0.000000 7 C 1.390893 0.000000 8 H 2.140042 1.081678 0.000000 9 H 1.083588 2.144783 2.457316 0.000000 10 H 2.149685 3.393682 4.279757 2.478527 0.000000 11 H 3.389678 3.864170 4.945707 4.287747 2.479320 12 H 3.862492 3.387278 4.286193 4.946056 4.291096 13 C 5.036693 3.840727 3.908208 5.831826 6.539813 14 C 6.330651 5.067409 4.942411 7.059723 7.922252 15 C 7.312246 6.140929 6.029063 8.008790 8.799588 16 C 7.228574 6.236973 6.258508 7.917805 8.501032 17 C 6.131014 5.291917 5.479911 6.848385 7.235698 18 C 4.924563 4.002686 4.264551 5.717174 6.140353 19 H 4.139930 3.441342 3.924282 4.971914 5.145184 20 H 6.380280 5.745956 6.025488 7.058234 7.237999 21 H 8.176546 7.242017 7.253701 8.831075 9.374607 22 H 8.308787 7.095025 6.899903 8.977095 9.853599 23 H 6.732218 5.387774 5.143895 7.432101 8.435754 24 C 4.506037 3.135293 2.620602 5.039191 6.475664 25 C 4.813215 3.530359 2.727059 5.133632 6.902628 26 C 5.669697 4.510034 3.535539 5.776962 7.814493 27 C 6.193751 5.065745 4.127637 6.286244 8.302883 28 C 5.965792 4.805157 4.061990 6.216125 7.961012 29 C 5.158798 3.900106 3.381283 5.623370 7.068461 30 H 5.357154 4.173866 3.903794 5.934597 7.063137 31 H 6.682641 5.607207 4.923916 6.904233 8.587315 32 H 7.041686 6.001271 5.019612 7.015665 9.145094 33 H 6.206449 5.152160 4.137762 6.187430 8.344022 34 H 4.760167 3.552584 2.859031 5.088962 6.776066 35 C 5.209481 4.089226 4.412777 6.156232 6.436541 36 C 6.693605 5.519329 5.722020 7.622395 7.926033 37 H 7.283338 6.221206 6.544959 8.258687 8.287678 38 H 7.190952 5.947330 5.976997 8.038930 8.587508 39 H 7.059924 5.858656 6.034745 7.989981 8.311198 40 H 5.007038 4.075988 4.548540 5.972047 6.006637 11 12 13 14 15 11 H 0.000000 12 H 2.475806 0.000000 13 C 5.699718 3.679733 0.000000 14 C 7.062526 4.918800 1.399551 0.000000 15 C 7.905242 5.861712 2.422971 1.390766 0.000000 16 C 7.610469 5.834887 2.800178 2.410685 1.390977 17 C 6.373783 4.844067 2.420378 2.779019 2.406173 18 C 5.287302 3.638200 1.396578 2.407584 2.780515 19 H 4.325174 3.035660 2.153057 3.392995 3.863422 20 H 6.415872 5.230278 3.398718 3.862629 3.389951 21 H 8.483410 6.796440 3.883736 3.392877 2.149687 22 H 8.950430 6.836735 3.402063 2.145792 1.083716 23 H 7.608368 5.370668 2.157690 1.083490 2.141035 24 C 6.300142 4.587029 2.871229 3.302662 4.610805 25 C 7.054022 5.538373 3.181642 3.416399 4.475428 26 C 8.222972 6.824536 4.531175 4.559275 5.509551 27 C 8.695272 7.280126 5.398026 5.402767 6.478511 28 C 8.105988 6.594044 5.223327 5.330752 6.571705 29 C 6.917657 5.251745 4.105794 4.390944 5.729914 30 H 6.657161 4.928143 4.414210 4.766486 6.146319 31 H 8.724772 7.255700 6.175077 6.252204 7.506728 32 H 9.682229 8.342254 6.436969 6.361383 7.361095 33 H 8.917716 7.626202 5.110599 5.051220 5.789223 34 H 6.924511 5.479414 2.768334 3.055246 3.895295 35 C 5.123470 2.779916 2.919796 3.549658 4.794535 36 C 6.465781 4.037629 3.473829 3.538562 4.625989 37 H 6.588880 4.233362 4.379079 4.499340 5.469763 38 H 7.318213 4.950402 4.022673 3.844840 4.966506 39 H 6.817146 4.341819 3.068087 2.863591 3.746055 40 H 4.613636 2.504387 3.821357 4.597052 5.834189 16 17 18 19 20 16 C 0.000000 17 C 1.391329 0.000000 18 C 2.411731 1.390731 0.000000 19 H 3.388818 2.142108 1.082968 0.000000 20 H 2.150198 1.083653 2.144980 2.460039 0.000000 21 H 1.083559 2.150598 3.394049 4.282570 2.479657 22 H 2.149877 3.390039 3.864214 4.947119 4.288017 23 H 3.387406 3.862341 3.393915 4.295696 4.945911 24 C 5.385123 5.132436 4.005324 4.277907 6.040714 25 C 5.178931 5.023928 4.120116 4.480890 5.885887 26 C 6.294948 6.271162 5.467244 5.833968 7.116825 27 C 7.396159 7.391610 6.479531 6.807724 8.285286 28 C 7.542821 7.468775 6.411056 6.681494 8.399878 29 C 6.637421 6.454887 5.307090 5.537856 7.383756 30 H 7.053268 6.824743 5.615935 5.781588 7.747195 31 H 8.529808 8.476008 7.393888 7.641417 9.418886 32 H 8.297859 8.354473 7.499207 7.837002 9.236098 33 H 6.482595 6.523346 5.892065 6.285816 7.299142 34 H 4.392024 4.191037 3.438155 3.845030 4.989044 35 C 5.427692 5.044341 3.873900 4.017470 5.885638 36 C 5.475794 5.439219 4.542394 4.956604 6.360184 37 H 6.223551 6.143701 5.287879 5.605598 6.985710 38 H 6.008768 6.128435 5.255052 5.746374 7.116633 39 H 4.604042 4.736792 4.065899 4.660092 5.675569 40 H 6.373410 5.846472 4.605719 4.523997 6.591777 21 22 23 24 25 21 H 0.000000 22 H 2.478328 0.000000 23 H 4.280583 2.459158 0.000000 24 C 6.421595 5.239830 3.016368 0.000000 25 C 6.122548 5.039951 3.244928 1.398484 0.000000 26 C 7.156525 5.892405 4.203237 2.421899 1.391097 27 C 8.294408 6.792269 4.837264 2.798087 2.411191 28 C 8.518048 6.939083 4.683799 2.420719 2.781155 29 C 7.667241 6.228845 3.844745 1.394490 2.405782 30 H 8.103612 6.658994 4.206412 2.139267 3.384481 31 H 9.505897 7.819526 5.525174 3.400383 3.865055 32 H 9.146849 7.586638 5.756020 3.881860 3.393467 33 H 7.237202 6.102903 4.788877 3.402264 2.147855 34 H 5.290609 4.546784 3.202530 2.156589 1.083726 35 C 6.463271 5.498465 3.452220 3.062133 4.314363 36 C 6.413558 5.081796 3.192896 3.863365 5.014367 37 H 7.107677 5.898668 4.218144 4.864279 6.067986 38 H 6.930451 5.257205 3.195656 3.789723 4.919603 39 H 5.474802 4.146666 2.636064 4.146181 5.078130 40 H 7.409570 6.569816 4.517886 3.635135 4.961623 26 27 28 29 30 26 C 0.000000 27 C 1.392432 0.000000 28 C 2.408584 1.390985 0.000000 29 C 2.779422 2.409492 1.391331 0.000000 30 H 3.864625 3.397182 2.156868 1.085349 0.000000 31 H 3.391979 2.149565 1.083917 2.148431 2.485047 32 H 2.150672 1.083775 2.149698 3.392308 4.294711 33 H 1.083974 2.150766 3.391711 3.863381 4.948543 34 H 2.142256 3.389051 3.864798 3.391816 4.282800 35 C 5.457488 5.639525 4.755170 3.382490 2.895436 36 C 6.045058 6.148197 5.254223 4.025668 3.510648 37 H 7.094272 7.125810 6.136877 4.914733 4.240585 38 H 5.745320 5.658450 4.709002 3.656216 3.125727 39 H 6.166415 6.461220 5.759356 4.574306 4.274112 40 H 6.041550 6.089330 5.073574 3.723531 3.026458 31 32 33 34 35 31 H 0.000000 32 H 2.477520 0.000000 33 H 4.288693 2.478260 0.000000 34 H 4.948683 4.282600 2.463204 0.000000 35 C 5.321927 6.685393 6.411119 4.618266 0.000000 36 C 5.718333 7.131340 6.972946 5.332026 1.512221 37 H 6.489424 8.091636 8.042462 6.384356 2.142824 38 H 5.051293 6.561252 6.694579 5.405126 2.213475 39 H 6.338223 7.446576 6.987870 5.209582 2.180152 40 H 5.507969 7.108503 7.035794 5.336870 1.083320 36 37 38 39 40 36 C 0.000000 37 H 1.093166 0.000000 38 H 1.100292 1.756292 0.000000 39 H 1.096057 1.752962 1.760719 0.000000 40 H 2.248042 2.455570 2.863511 3.091899 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.052193 0.052590 0.764282 2 6 0 -1.776578 0.052689 0.152843 3 6 0 -2.700674 0.912619 0.756602 4 6 0 -4.019434 0.949725 0.318113 5 6 0 -4.430103 0.137208 -0.733868 6 6 0 -3.517171 -0.717199 -1.342434 7 6 0 -2.198655 -0.761374 -0.901812 8 1 0 -1.503770 -1.441705 -1.375427 9 1 0 -3.831306 -1.356689 -2.158849 10 1 0 -5.457728 0.168656 -1.076643 11 1 0 -4.726206 1.615754 0.798939 12 1 0 -2.375918 1.543640 1.573898 13 6 0 0.896805 1.365724 -0.098842 14 6 0 2.290456 1.399009 0.025148 15 6 0 3.023597 2.447067 -0.521029 16 6 0 2.376620 3.465937 -1.212507 17 6 0 0.992206 3.436693 -1.347929 18 6 0 0.256348 2.397971 -0.787836 19 1 0 -0.821618 2.392433 -0.891651 20 1 0 0.482157 4.223711 -1.890842 21 1 0 2.948970 4.278152 -1.644736 22 1 0 4.101483 2.464441 -0.410121 23 1 0 2.809859 0.601228 0.542562 24 6 0 0.699709 -1.495262 0.042093 25 6 0 1.217019 -1.581330 -1.254341 26 6 0 1.751370 -2.777019 -1.723325 27 6 0 1.778157 -3.899325 -0.899566 28 6 0 1.272805 -3.820690 0.393985 29 6 0 0.740171 -2.623213 0.861052 30 1 0 0.357174 -2.546219 1.873656 31 1 0 1.298888 -4.689900 1.041032 32 1 0 2.198177 -4.829848 -1.263269 33 1 0 2.150354 -2.832560 -2.729668 34 1 0 1.210072 -0.711933 -1.901306 35 6 0 -0.061067 0.264332 2.429917 36 6 0 1.155608 0.572755 3.273354 37 1 0 0.839340 0.927346 4.257860 38 1 0 1.824991 -0.282133 3.451501 39 1 0 1.773071 1.368707 2.841448 40 1 0 -0.978245 -0.039832 2.919662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2982701 0.2859543 0.2007024 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1714.4033088660 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.00D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 8.84D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999538 0.009795 -0.004181 0.028464 Ang= 3.48 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11099770 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0036 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 15 0.000900288 -0.002756782 -0.000727170 2 6 0.000299057 -0.000286345 0.000203078 3 6 0.000047232 -0.000136757 0.000307527 4 6 0.000059675 -0.000102426 -0.000206985 5 6 -0.000114470 0.000063570 0.000084543 6 6 0.000100293 0.000002176 0.000065228 7 6 0.000167930 0.000003569 -0.000355464 8 1 -0.000059359 0.000004734 -0.000061083 9 1 -0.000011996 -0.000021156 -0.000034416 10 1 -0.000027415 0.000014745 -0.000006207 11 1 0.000017095 0.000021556 -0.000030108 12 1 0.000030309 0.000056642 -0.000027504 13 6 0.000162505 0.000203410 -0.001262126 14 6 -0.000248080 0.000311402 0.000146277 15 6 0.000067100 0.000016164 0.000104493 16 6 0.000119080 -0.000018045 -0.000109476 17 6 -0.000080935 -0.000136777 -0.000020003 18 6 -0.000066682 0.000069970 0.000325099 19 1 -0.000004753 0.000170865 -0.000067161 20 1 0.000050758 -0.000003597 0.000014429 21 1 -0.000019544 0.000045946 0.000024894 22 1 -0.000067731 -0.000020836 0.000007986 23 1 -0.000176806 0.000245643 -0.000008285 24 6 -0.001112572 0.001433947 0.000269581 25 6 0.000012289 -0.000256352 -0.000164203 26 6 0.000022384 -0.000107606 0.000008372 27 6 -0.000035836 0.000072882 -0.000008482 28 6 0.000021156 -0.000223125 0.000027092 29 6 0.000262339 -0.000083778 -0.000037168 30 1 -0.000086816 -0.000078640 -0.000035299 31 1 0.000028763 0.000014958 0.000016052 32 1 -0.000008112 0.000061276 -0.000022912 33 1 -0.000002592 0.000016900 -0.000007547 34 1 0.000026485 0.000053261 0.000030133 35 6 0.001355061 0.001685905 0.001242420 36 6 -0.000959541 -0.000001414 0.000718788 37 1 0.000266297 0.000273479 0.000049756 38 1 -0.000024647 -0.000182097 0.000144293 39 1 -0.000029916 -0.000289704 0.000392278 40 1 -0.000878296 -0.000137563 -0.000990722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756782 RMS 0.000458245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001517876 RMS 0.000279253 Search for a local minimum. Step number 11 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -4.98D-04 DEPred=-4.11D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 1.3186D+00 1.4323D+00 Trust test= 1.21D+00 RLast= 4.77D-01 DXMaxT set to 1.32D+00 ITU= 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00365 0.00668 0.00808 0.01021 Eigenvalues --- 0.01162 0.01665 0.01762 0.01860 0.02110 Eigenvalues --- 0.02118 0.02160 0.02175 0.02179 0.02189 Eigenvalues --- 0.02195 0.02200 0.02205 0.02211 0.02214 Eigenvalues --- 0.02217 0.02224 0.02224 0.02227 0.02235 Eigenvalues --- 0.02294 0.02331 0.02359 0.02372 0.02382 Eigenvalues --- 0.02397 0.02403 0.02455 0.05816 0.06371 Eigenvalues --- 0.06471 0.07030 0.08166 0.14224 0.15585 Eigenvalues --- 0.15927 0.15960 0.15986 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16009 Eigenvalues --- 0.16048 0.16129 0.16560 0.17224 0.19553 Eigenvalues --- 0.21997 0.22000 0.22000 0.22005 0.22029 Eigenvalues --- 0.22103 0.23219 0.23406 0.23512 0.23983 Eigenvalues --- 0.24535 0.25064 0.25329 0.25672 0.26399 Eigenvalues --- 0.27866 0.32803 0.34694 0.34883 0.35012 Eigenvalues --- 0.35567 0.35589 0.35639 0.35645 0.35649 Eigenvalues --- 0.35670 0.35673 0.35675 0.35686 0.35752 Eigenvalues --- 0.35781 0.35791 0.35808 0.35862 0.36062 Eigenvalues --- 0.37813 0.42201 0.42296 0.42596 0.42676 Eigenvalues --- 0.44113 0.44434 0.46026 0.46223 0.46493 Eigenvalues --- 0.46585 0.47088 0.47182 0.47549 0.47739 Eigenvalues --- 0.48116 0.48938 0.49553 0.51848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.96239905D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.79874 -2.00000 0.34801 1.51833 0.66468 RFO-DIIS coefs: -1.69287 1.95382 -0.58161 -0.00909 Iteration 1 RMS(Cart)= 0.16288448 RMS(Int)= 0.00753482 Iteration 2 RMS(Cart)= 0.01538533 RMS(Int)= 0.00054681 Iteration 3 RMS(Cart)= 0.00016231 RMS(Int)= 0.00054360 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00054360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45740 -0.00012 -0.00138 0.00332 0.00194 3.45935 R2 3.46903 0.00102 0.01084 0.00155 0.01239 3.48142 R3 3.52664 0.00073 0.00432 0.00181 0.00613 3.53277 R4 3.17297 -0.00152 0.00539 0.00071 0.00610 3.17907 R5 2.64424 0.00011 0.00146 -0.00062 0.00085 2.64508 R6 2.64099 -0.00033 -0.00186 0.00078 -0.00108 2.63990 R7 2.62718 -0.00015 -0.00073 -0.00006 -0.00079 2.62639 R8 2.04547 0.00003 0.00006 -0.00022 -0.00016 2.04532 R9 2.62903 0.00015 0.00043 0.00024 0.00066 2.62969 R10 2.04782 -0.00001 -0.00001 -0.00000 -0.00001 2.04781 R11 2.62788 -0.00003 0.00012 -0.00068 -0.00056 2.62732 R12 2.04798 -0.00000 0.00000 -0.00002 -0.00002 2.04796 R13 2.62841 0.00002 0.00009 0.00071 0.00080 2.62921 R14 2.04768 -0.00001 -0.00009 0.00013 0.00004 2.04772 R15 2.04407 0.00008 0.00073 -0.00054 0.00018 2.04426 R16 2.64477 -0.00001 0.00020 -0.00098 -0.00083 2.64394 R17 2.63915 0.00028 0.00002 0.00025 0.00022 2.63937 R18 2.62817 -0.00001 -0.00117 0.00018 -0.00099 2.62718 R19 2.04750 -0.00009 -0.00298 0.00021 -0.00277 2.04473 R20 2.62856 -0.00009 0.00079 -0.00061 0.00023 2.62879 R21 2.04793 -0.00001 -0.00011 0.00003 -0.00008 2.04785 R22 2.62923 -0.00005 -0.00192 0.00032 -0.00156 2.62767 R23 2.04763 0.00002 0.00006 -0.00003 0.00003 2.04766 R24 2.62810 -0.00008 0.00141 -0.00093 0.00048 2.62858 R25 2.04781 0.00003 -0.00000 0.00007 0.00007 2.04788 R26 2.04651 -0.00009 -0.00012 -0.00003 -0.00015 2.04636 R27 2.64275 -0.00022 -0.00124 -0.00011 -0.00140 2.64135 R28 2.63520 0.00019 0.00467 -0.00102 0.00360 2.63880 R29 2.62879 0.00000 0.00095 0.00021 0.00116 2.62996 R30 2.04795 0.00006 -0.00123 0.00032 -0.00091 2.04704 R31 2.63132 -0.00002 -0.00171 0.00010 -0.00156 2.62975 R32 2.04841 0.00002 -0.00007 0.00009 0.00002 2.04843 R33 2.62858 0.00011 0.00160 -0.00026 0.00139 2.62997 R34 2.04804 0.00001 -0.00005 -0.00002 -0.00006 2.04798 R35 2.62923 -0.00001 -0.00203 0.00046 -0.00156 2.62767 R36 2.04831 -0.00003 -0.00016 -0.00002 -0.00018 2.04812 R37 2.05101 0.00000 0.00024 -0.00019 0.00005 2.05106 R38 2.85768 -0.00145 -0.00007 -0.00031 -0.00039 2.85730 R39 2.04718 -0.00070 0.00082 -0.00121 -0.00039 2.04679 R40 2.06578 0.00005 -0.00011 0.00054 0.00042 2.06621 R41 2.07925 -0.00000 -0.00079 -0.00008 -0.00087 2.07838 R42 2.07125 -0.00042 -0.00296 -0.00073 -0.00369 2.06756 A1 1.90717 0.00045 -0.02466 0.00644 -0.01838 1.88879 A2 1.82395 0.00011 -0.00139 0.00140 -0.00016 1.82379 A3 1.90343 -0.00106 -0.02268 -0.00033 -0.02334 1.88009 A4 1.77528 -0.00091 0.00178 -0.00364 -0.00121 1.77406 A5 1.95945 0.00038 0.01950 0.00120 0.02148 1.98093 A6 2.08359 0.00105 0.02211 -0.00420 0.01826 2.10185 A7 2.06949 0.00041 -0.00252 0.00211 -0.00045 2.06904 A8 2.13746 -0.00054 0.00101 -0.00056 0.00043 2.13788 A9 2.07617 0.00013 0.00162 -0.00157 0.00004 2.07621 A10 2.10223 -0.00006 -0.00130 0.00084 -0.00045 2.10177 A11 2.07822 0.00002 0.00056 -0.00020 0.00034 2.07856 A12 2.10272 0.00004 0.00078 -0.00066 0.00010 2.10282 A13 2.09776 -0.00001 0.00014 0.00051 0.00065 2.09842 A14 2.08878 -0.00002 -0.00029 -0.00025 -0.00054 2.08824 A15 2.09664 0.00004 0.00014 -0.00026 -0.00012 2.09652 A16 2.08973 -0.00004 0.00026 -0.00071 -0.00045 2.08928 A17 2.09684 0.00005 0.00011 0.00051 0.00062 2.09747 A18 2.09661 -0.00001 -0.00037 0.00020 -0.00017 2.09644 A19 2.09811 0.00003 -0.00001 -0.00005 -0.00006 2.09804 A20 2.09671 0.00002 0.00039 -0.00024 0.00015 2.09686 A21 2.08835 -0.00005 -0.00037 0.00029 -0.00008 2.08827 A22 2.10234 -0.00004 -0.00071 0.00097 0.00027 2.10260 A23 2.09760 -0.00000 -0.00092 0.00061 -0.00030 2.09730 A24 2.08318 0.00004 0.00168 -0.00164 0.00004 2.08321 A25 2.08304 0.00078 0.01223 0.00569 0.01829 2.10134 A26 2.12187 -0.00057 -0.00659 -0.00661 -0.01280 2.10907 A27 2.07463 -0.00019 -0.00379 0.00037 -0.00324 2.07139 A28 2.10372 0.00007 0.00206 -0.00028 0.00168 2.10540 A29 2.09688 0.00009 0.00104 0.00028 0.00136 2.09824 A30 2.08255 -0.00016 -0.00306 0.00000 -0.00302 2.07953 A31 2.09673 0.00009 0.00102 0.00013 0.00115 2.09789 A32 2.09002 -0.00009 -0.00107 -0.00031 -0.00138 2.08863 A33 2.09642 0.00000 0.00006 0.00018 0.00024 2.09666 A34 2.08955 -0.00009 -0.00180 -0.00009 -0.00183 2.08772 A35 2.09633 0.00008 0.00096 0.00033 0.00126 2.09758 A36 2.09730 0.00001 0.00084 -0.00024 0.00058 2.09788 A37 2.09785 0.00008 0.00021 0.00002 0.00024 2.09808 A38 2.09652 -0.00004 0.00057 -0.00002 0.00055 2.09706 A39 2.08882 -0.00005 -0.00078 -0.00000 -0.00079 2.08804 A40 2.10375 0.00004 0.00237 -0.00018 0.00211 2.10586 A41 2.09438 0.00013 0.00024 0.00046 0.00076 2.09514 A42 2.08505 -0.00017 -0.00264 -0.00028 -0.00287 2.08218 A43 2.16376 0.00053 0.00777 0.00170 0.00994 2.17370 A44 2.04351 -0.00056 -0.00610 -0.00259 -0.00824 2.03526 A45 2.07592 0.00003 -0.00328 0.00091 -0.00216 2.07376 A46 2.10310 -0.00003 0.00048 -0.00032 0.00005 2.10315 A47 2.09633 0.00000 0.00048 0.00036 0.00090 2.09723 A48 2.08374 0.00003 -0.00095 -0.00004 -0.00094 2.08280 A49 2.09523 0.00008 0.00211 -0.00034 0.00175 2.09699 A50 2.09257 -0.00004 -0.00224 0.00068 -0.00156 2.09100 A51 2.09538 -0.00003 0.00014 -0.00033 -0.00019 2.09519 A52 2.09163 -0.00001 -0.00124 0.00025 -0.00095 2.09068 A53 2.09549 -0.00006 0.00058 -0.00049 0.00007 2.09556 A54 2.09604 0.00006 0.00065 0.00024 0.00087 2.09691 A55 2.09430 -0.00009 -0.00078 0.00011 -0.00066 2.09364 A56 2.09562 0.00007 0.00090 -0.00011 0.00080 2.09642 A57 2.09324 0.00002 -0.00016 -0.00000 -0.00016 2.09309 A58 2.10612 0.00002 0.00257 -0.00061 0.00187 2.10799 A59 2.07179 0.00012 0.00443 -0.00034 0.00414 2.07593 A60 2.10522 -0.00014 -0.00702 0.00097 -0.00600 2.09922 A61 2.18310 0.00027 0.00298 0.00596 0.01322 2.19632 A62 2.00152 0.00001 -0.03491 -0.00159 -0.03195 1.96957 A63 2.07864 -0.00034 -0.03116 -0.00141 -0.02813 2.05051 A64 1.91314 0.00001 -0.00654 0.00274 -0.00383 1.90931 A65 2.00569 -0.00003 -0.00005 0.00070 0.00068 2.00637 A66 1.96230 -0.00026 0.00748 -0.00179 0.00571 1.96800 A67 1.85690 0.00013 0.00166 -0.00063 0.00102 1.85793 A68 1.85700 -0.00011 -0.00742 -0.00153 -0.00898 1.84802 A69 1.86012 0.00028 0.00407 0.00033 0.00445 1.86457 D1 -1.50660 -0.00033 0.05348 -0.01393 0.03985 -1.46675 D2 1.62204 -0.00032 0.05719 -0.01615 0.04134 1.66338 D3 2.88781 0.00047 0.06126 -0.01295 0.04830 2.93611 D4 -0.26674 0.00048 0.06497 -0.01517 0.04979 -0.21695 D5 0.64121 -0.00025 0.04909 -0.00854 0.04027 0.68148 D6 -2.51334 -0.00024 0.05280 -0.01076 0.04176 -2.47158 D7 -2.94137 0.00012 -0.25902 0.07316 -0.18573 -3.12710 D8 0.29294 -0.00005 -0.30153 0.08022 -0.22105 0.07189 D9 -1.01995 -0.00001 -0.26802 0.07534 -0.19273 -1.21268 D10 2.21436 -0.00017 -0.31052 0.08240 -0.22805 1.98631 D11 1.22770 0.00089 -0.22552 0.06835 -0.15743 1.07027 D12 -1.82118 0.00072 -0.26802 0.07542 -0.19275 -2.01393 D13 1.44450 0.00032 0.18425 -0.04279 0.14145 1.58595 D14 -1.69833 0.00025 0.14431 -0.03512 0.10925 -1.58907 D15 -0.53981 0.00013 0.21084 -0.04890 0.16191 -0.37790 D16 2.60055 0.00005 0.17090 -0.04124 0.12971 2.73026 D17 -2.70607 -0.00029 0.16725 -0.04484 0.12234 -2.58373 D18 0.43429 -0.00036 0.12731 -0.03717 0.09015 0.52443 D19 -2.93493 -0.00006 -0.16352 0.02970 -0.13399 -3.06892 D20 0.42288 0.00033 0.03281 0.01408 0.04704 0.46992 D21 -0.81867 0.00003 -0.19802 0.03838 -0.15947 -0.97814 D22 2.53914 0.00043 -0.00168 0.02276 0.02155 2.56069 D23 1.25547 -0.00008 -0.15753 0.03111 -0.12688 1.12860 D24 -1.66990 0.00032 0.03881 0.01549 0.05415 -1.61575 D25 3.13555 0.00000 0.00522 -0.00034 0.00481 3.14036 D26 -0.01296 0.00003 0.00673 -0.00318 0.00350 -0.00946 D27 0.00645 -0.00001 0.00158 0.00179 0.00337 0.00982 D28 3.14112 0.00003 0.00309 -0.00105 0.00206 -3.14000 D29 -3.12959 -0.00001 -0.00633 0.00076 -0.00562 -3.13520 D30 0.02523 -0.00000 -0.01180 0.00589 -0.00595 0.01927 D31 -0.00100 0.00001 -0.00269 -0.00144 -0.00413 -0.00512 D32 -3.12937 0.00001 -0.00816 0.00369 -0.00446 -3.13383 D33 -0.00828 -0.00001 0.00123 -0.00201 -0.00080 -0.00908 D34 3.13466 0.00002 0.00358 -0.00267 0.00091 3.13557 D35 3.14033 -0.00004 -0.00032 0.00086 0.00053 3.14085 D36 0.00008 -0.00001 0.00203 0.00021 0.00223 0.00232 D37 0.00457 0.00001 -0.00292 0.00185 -0.00107 0.00349 D38 -3.13888 0.00001 -0.00058 0.00063 0.00006 -3.13883 D39 -3.13838 -0.00001 -0.00529 0.00250 -0.00279 -3.14117 D40 0.00135 -0.00002 -0.00294 0.00129 -0.00166 -0.00030 D41 0.00088 -0.00001 0.00182 -0.00150 0.00033 0.00120 D42 3.13591 -0.00002 0.00231 -0.00176 0.00054 3.13646 D43 -3.13886 -0.00001 -0.00052 -0.00029 -0.00080 -3.13966 D44 -0.00382 -0.00001 -0.00004 -0.00055 -0.00059 -0.00441 D45 -0.00265 0.00000 0.00100 0.00131 0.00231 -0.00034 D46 3.12583 -0.00000 0.00642 -0.00376 0.00264 3.12847 D47 -3.13771 0.00001 0.00052 0.00157 0.00209 -3.13562 D48 -0.00923 0.00000 0.00593 -0.00350 0.00242 -0.00681 D49 -3.04403 0.00000 -0.04164 0.00637 -0.03515 -3.07917 D50 0.10622 0.00009 -0.04492 0.00740 -0.03741 0.06881 D51 0.00737 0.00014 -0.00025 -0.00089 -0.00113 0.00625 D52 -3.12557 0.00022 -0.00354 0.00014 -0.00339 -3.12896 D53 3.05606 0.00003 0.03303 -0.00403 0.02922 3.08527 D54 -0.08839 0.00008 0.03967 -0.00524 0.03461 -0.05378 D55 0.00675 -0.00018 -0.00932 0.00273 -0.00664 0.00011 D56 -3.13770 -0.00013 -0.00268 0.00152 -0.00124 -3.13895 D57 -0.01444 -0.00001 0.00788 -0.00075 0.00715 -0.00729 D58 3.13245 0.00002 0.00513 -0.00097 0.00413 3.13658 D59 3.11857 -0.00009 0.01111 -0.00177 0.00941 3.12798 D60 -0.01773 -0.00006 0.00835 -0.00200 0.00639 -0.01134 D61 0.00730 -0.00008 -0.00597 0.00057 -0.00543 0.00187 D62 -3.13300 0.00001 -0.00543 -0.00057 -0.00602 -3.13902 D63 -3.13961 -0.00011 -0.00320 0.00080 -0.00240 3.14118 D64 0.00328 -0.00002 -0.00266 -0.00034 -0.00299 0.00029 D65 0.00678 0.00004 -0.00355 0.00126 -0.00232 0.00446 D66 -3.13465 0.00006 -0.00400 -0.00051 -0.00450 -3.13915 D67 -3.13611 -0.00005 -0.00410 0.00240 -0.00172 -3.13783 D68 0.00565 -0.00003 -0.00454 0.00063 -0.00390 0.00174 D69 -0.01387 0.00009 0.01130 -0.00293 0.00840 -0.00546 D70 3.13057 0.00004 0.00471 -0.00173 0.00304 3.13361 D71 3.12757 0.00008 0.01175 -0.00117 0.01057 3.13814 D72 -0.01119 0.00003 0.00515 0.00003 0.00521 -0.00597 D73 -3.13197 -0.00006 -0.03720 0.00837 -0.02863 3.12259 D74 0.01626 -0.00006 -0.04162 0.00945 -0.03201 -0.01574 D75 0.01088 0.00002 0.00364 0.00057 0.00423 0.01511 D76 -3.12407 0.00002 -0.00078 0.00166 0.00085 -3.12322 D77 3.13071 0.00004 0.02917 -0.00737 0.02208 -3.13040 D78 -0.02156 0.00005 0.02793 -0.00497 0.02321 0.00165 D79 -0.01205 -0.00003 -0.00802 -0.00010 -0.00818 -0.02023 D80 3.11886 -0.00002 -0.00925 0.00230 -0.00705 3.11181 D81 -0.00341 -0.00000 0.00113 -0.00026 0.00091 -0.00250 D82 -3.14084 0.00001 0.00007 -0.00038 -0.00032 -3.14115 D83 3.13158 -0.00001 0.00551 -0.00134 0.00427 3.13585 D84 -0.00584 0.00000 0.00446 -0.00146 0.00304 -0.00280 D85 -0.00305 0.00000 -0.00171 -0.00051 -0.00225 -0.00530 D86 -3.13712 0.00001 -0.00073 -0.00014 -0.00089 -3.13802 D87 3.13437 -0.00001 -0.00066 -0.00038 -0.00103 3.13334 D88 0.00030 0.00000 0.00033 -0.00002 0.00033 0.00063 D89 0.00190 -0.00001 -0.00260 0.00097 -0.00164 0.00026 D90 -3.13321 0.00001 0.00123 -0.00027 0.00098 -3.13223 D91 3.13597 -0.00002 -0.00358 0.00060 -0.00300 3.13297 D92 0.00086 -0.00001 0.00024 -0.00064 -0.00038 0.00048 D93 0.00575 0.00003 0.00756 -0.00067 0.00694 0.01269 D94 -3.12496 0.00002 0.00874 -0.00311 0.00573 -3.11922 D95 3.14088 0.00001 0.00375 0.00057 0.00433 -3.13798 D96 0.01017 0.00000 0.00493 -0.00186 0.00312 0.01328 D97 2.87149 -0.00009 0.11241 -0.04774 0.06501 2.93650 D98 -1.32202 0.00005 0.10968 -0.04606 0.06397 -1.25805 D99 0.80987 0.00020 0.12141 -0.04651 0.07520 0.88507 D100 -0.49510 -0.00046 -0.09179 -0.03145 -0.12357 -0.61867 D101 1.59458 -0.00031 -0.09452 -0.02977 -0.12461 1.46997 D102 -2.55672 -0.00017 -0.08279 -0.03022 -0.11338 -2.67010 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.810059 0.001800 NO RMS Displacement 0.169033 0.001200 NO Predicted change in Energy=-8.383707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039909 -0.171985 -0.022476 2 6 0 -0.059949 -0.074768 1.802819 3 6 0 1.115465 -0.232149 2.546354 4 6 0 1.084761 -0.164058 3.934170 5 6 0 -0.115383 0.072387 4.597660 6 6 0 -1.286324 0.236393 3.866237 7 6 0 -1.260048 0.163262 2.477093 8 1 0 -2.181252 0.280742 1.922277 9 1 0 -2.225562 0.416083 4.375894 10 1 0 -0.137870 0.127860 5.679738 11 1 0 2.001355 -0.293283 4.497607 12 1 0 2.046745 -0.415169 2.026093 13 6 0 0.528493 1.485332 -0.661706 14 6 0 0.663348 1.701949 -2.037353 15 6 0 1.103087 2.928744 -2.521478 16 6 0 1.406630 3.960914 -1.639639 17 6 0 1.269838 3.757883 -0.270855 18 6 0 0.837122 2.528255 0.214547 19 1 0 0.742961 2.383925 1.283636 20 1 0 1.501723 4.556683 0.423790 21 1 0 1.747066 4.917752 -2.017394 22 1 0 1.206348 3.078016 -3.589844 23 1 0 0.419871 0.915089 -2.739026 24 6 0 -1.740007 -0.283050 -0.583229 25 6 0 -2.540830 0.817422 -0.901554 26 6 0 -3.851575 0.636056 -1.332737 27 6 0 -4.376335 -0.647128 -1.453689 28 6 0 -3.584038 -1.749740 -1.148070 29 6 0 -2.272814 -1.566187 -0.723212 30 1 0 -1.643797 -2.422962 -0.503417 31 1 0 -3.984527 -2.751812 -1.248705 32 1 0 -5.396128 -0.786965 -1.792754 33 1 0 -4.462506 1.497516 -1.577010 34 1 0 -2.144041 1.821851 -0.817281 35 6 0 1.133261 -1.389955 -0.411354 36 6 0 1.591065 -1.756878 -1.804903 37 1 0 2.448055 -2.432730 -1.739381 38 1 0 0.837395 -2.268401 -2.421310 39 1 0 1.935440 -0.891415 -2.378876 40 1 0 1.203754 -2.152214 0.354886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830608 0.000000 3 C 2.785557 1.399718 0.000000 4 C 4.092289 2.420948 1.389825 0.000000 5 C 4.629200 2.799261 2.411553 1.391571 0.000000 6 C 4.128893 2.420436 2.780326 2.405622 1.390316 7 C 2.837274 1.396976 2.409193 2.779990 2.411498 8 H 2.986733 2.154201 3.394240 3.861658 3.386577 9 H 4.982353 3.398754 3.863921 3.389679 2.149456 10 H 5.712859 3.882992 3.393899 2.151058 1.083732 11 H 4.928807 3.399795 2.143812 1.083654 2.150420 12 H 2.878049 2.145666 1.082335 2.151564 3.394917 13 C 1.842289 2.975577 3.685908 4.914468 5.483787 14 C 2.821353 4.292645 4.995549 6.270459 6.876430 15 C 4.121878 5.391965 5.972798 7.158292 7.766953 16 C 4.643705 5.503463 5.932040 6.941639 7.506069 17 C 4.125322 4.556059 4.886804 5.753096 6.261322 18 C 2.825424 3.178533 3.624173 4.598420 5.113730 19 H 2.955145 2.638065 2.928661 3.692476 4.130704 20 H 4.969542 5.078472 5.252369 5.897628 6.336018 21 H 5.727085 6.540993 6.910007 7.853952 8.408640 22 H 4.964795 6.373725 6.972687 8.193693 8.821337 23 H 2.950550 4.673158 5.453003 6.792509 7.404296 24 C 1.869459 2.925611 4.236814 5.329200 5.441264 25 C 2.900330 3.776825 5.134020 6.123107 6.056337 26 C 4.184897 4.971259 6.361809 7.262776 7.031818 27 C 4.666619 5.437244 6.806791 7.686738 7.435875 28 C 4.109655 4.892083 6.167429 7.081048 6.954504 29 C 2.789896 3.674498 4.893889 5.910202 5.970855 30 H 2.851853 3.652576 4.659859 5.678015 5.880799 31 H 4.935102 5.646298 6.838208 7.697815 7.558198 32 H 5.750007 6.473807 7.844521 8.671078 8.334395 33 H 5.047331 5.768694 7.148960 7.994130 7.684727 34 H 3.062145 3.847796 5.114424 6.078263 6.041330 35 C 1.682289 2.838315 3.176298 4.515391 5.365424 36 C 2.845174 4.309408 4.635129 5.977489 6.873935 37 H 3.722620 4.939357 4.998587 6.260561 7.280448 38 H 3.284105 4.843606 5.375995 6.699371 7.460095 39 H 3.108575 4.704791 5.036355 6.411494 7.335315 40 H 2.327713 2.830059 2.914957 4.096120 4.968913 6 7 8 9 10 6 C 0.000000 7 C 1.391316 0.000000 8 H 2.140525 1.081776 0.000000 9 H 1.083608 2.145130 2.457747 0.000000 10 H 2.149304 3.393740 4.279871 2.478212 0.000000 11 H 3.389398 3.863634 4.945304 4.287755 2.480137 12 H 3.862642 3.387161 4.286143 4.946225 4.291450 13 C 5.035442 3.846922 3.933284 5.839994 6.519254 14 C 6.387601 5.142687 5.078410 7.150454 7.916640 15 C 7.332185 6.182071 6.127459 8.060217 8.754705 16 C 7.172080 6.203291 6.253304 7.870533 8.405419 17 C 6.004197 5.183902 5.367528 6.706543 7.111137 18 C 4.805881 3.887213 4.132582 5.581945 6.048208 19 H 3.924247 3.219896 3.658177 4.716629 5.019104 20 H 6.187774 5.580823 5.838959 6.830545 7.065955 21 H 8.107632 7.200578 7.242551 8.770458 9.259692 22 H 8.359508 7.168446 7.048691 9.072865 9.820157 23 H 6.855744 5.531299 5.375498 7.607194 8.473865 24 C 4.502599 3.129716 2.605785 5.031646 6.477688 25 C 4.964193 3.671999 2.896781 5.302068 7.040107 26 C 5.811160 4.631884 3.675778 5.939763 7.951395 27 C 6.215335 5.081242 4.132369 6.303989 8.333725 28 C 5.862379 4.711933 3.939250 6.086907 7.875304 29 C 5.028469 3.776061 3.227714 5.471062 6.958847 30 H 5.127751 3.964751 3.671901 5.675060 6.856085 31 H 6.509401 5.459122 4.743765 6.690713 8.431643 32 H 7.068376 6.020106 5.027612 7.039321 9.182827 33 H 6.427092 5.335890 4.350824 6.450619 8.557969 34 H 5.018436 3.792790 3.143498 5.380697 7.007538 35 C 5.176600 4.059992 4.384410 6.120557 6.404759 36 C 6.664407 5.491017 5.681032 7.582259 7.909570 37 H 7.245189 6.186101 6.496241 8.207011 8.263592 38 H 7.093477 5.857183 5.871720 7.924023 8.504127 39 H 7.117102 5.907954 6.068032 8.040548 8.383244 40 H 4.922958 3.991931 4.453566 5.875786 5.945817 11 12 13 14 15 11 H 0.000000 12 H 2.474934 0.000000 13 C 5.652549 3.625087 0.000000 14 C 6.962537 4.786185 1.399112 0.000000 15 C 7.775339 5.722993 2.423293 1.390242 0.000000 16 C 7.491174 5.744340 2.802853 2.411134 1.391097 17 C 6.299627 4.826377 2.422157 2.777627 2.404284 18 C 5.259384 3.661779 1.396695 2.405001 2.777942 19 H 4.368136 3.175849 2.153560 3.391223 3.860752 20 H 6.353565 5.252021 3.399805 3.861296 3.388761 21 H 8.346544 6.699227 3.886427 3.393557 2.150572 22 H 8.797986 6.666885 3.401488 2.144443 1.083675 23 H 7.505339 5.207943 2.156904 1.082023 2.137503 24 C 6.309738 4.600598 2.877399 3.439595 4.706975 25 C 7.142552 5.579985 3.150298 3.512718 4.512202 26 C 8.313446 6.868551 4.511823 4.692243 5.587324 27 C 8.730296 7.308805 5.406659 5.590816 6.629562 28 C 8.074129 6.600159 5.255012 5.544841 6.763401 29 C 6.866277 5.248058 4.142810 4.585709 5.902108 30 H 6.544685 4.904054 4.474221 4.968980 6.344974 31 H 8.654205 7.249858 6.218143 6.485421 7.731266 32 H 9.722918 8.373660 6.445443 6.555286 7.521790 33 H 9.049279 7.681866 5.074249 5.150543 5.823766 34 H 7.064428 5.536400 2.698127 3.063395 3.830580 35 C 5.104329 2.779534 2.948846 3.524848 4.806734 36 C 6.483215 4.084649 3.598316 3.588617 4.765150 37 H 6.608842 4.290735 4.494141 4.513262 5.582653 38 H 7.288848 4.967534 4.157179 3.992667 5.204896 39 H 6.902762 4.432037 3.252245 2.908675 3.912386 40 H 4.610198 2.553604 3.836818 4.568306 5.839498 16 17 18 19 20 16 C 0.000000 17 C 1.390505 0.000000 18 C 2.411402 1.390987 0.000000 19 H 3.387166 2.140515 1.082889 0.000000 20 H 2.149820 1.083690 2.144761 2.456814 0.000000 21 H 1.083575 2.150219 3.394003 4.280807 2.479909 22 H 2.150097 3.388501 3.861600 4.944420 4.287536 23 H 3.385172 3.859506 3.391164 4.294610 4.943179 24 C 5.387816 5.048355 3.896341 4.094273 5.911507 25 C 5.099878 4.854409 3.947555 4.244086 5.663996 26 C 6.228770 6.091163 5.287568 5.568681 6.864001 27 C 7.396709 7.258270 6.328206 6.548848 8.071935 28 C 7.599998 7.393478 6.301159 6.459357 8.252677 29 C 6.702760 6.410986 5.226428 5.359638 7.283700 30 H 7.165889 6.837119 5.584350 5.656529 7.711644 31 H 8.618473 8.422628 7.298527 7.425475 9.290332 32 H 8.297187 8.210172 7.339846 7.563539 9.002666 33 H 6.365454 6.298815 5.688423 6.005489 6.995265 34 H 4.226006 3.962496 3.232802 3.614493 4.723470 35 C 5.496836 5.151565 3.978921 4.155417 6.016288 36 C 5.723152 5.733156 4.796766 5.234940 6.695976 37 H 6.478672 6.470584 5.569947 5.936846 7.377448 38 H 6.303919 6.413077 5.473175 5.948081 7.424129 39 H 4.936720 5.148082 4.430156 5.056070 6.142053 40 H 6.433477 5.943498 4.696903 4.653113 6.715864 21 22 23 24 25 21 H 0.000000 22 H 2.479839 0.000000 23 H 4.278260 2.453709 0.000000 24 C 6.423772 5.386790 3.278425 0.000000 25 C 6.036875 5.136003 3.485913 1.397744 0.000000 26 C 7.081416 6.053121 4.505636 2.421826 1.391713 27 C 8.293472 7.043167 5.205401 2.800085 2.412226 28 C 8.580899 7.226152 5.065939 2.422947 2.781972 29 C 7.737946 6.472308 4.179807 1.396395 2.405251 30 H 8.226552 6.921713 4.516553 2.143559 3.385744 31 H 9.605428 8.149417 5.921650 3.402280 3.865773 32 H 9.144369 7.858772 6.133372 3.883826 3.394263 33 H 7.102868 6.219758 5.052435 3.401473 2.147466 34 H 5.115231 4.526606 3.330010 2.156069 1.083246 35 C 6.537835 5.483693 3.352642 3.083901 4.314134 36 C 6.679833 5.168193 3.063281 3.841964 4.951324 37 H 7.389063 5.944271 4.039890 4.847439 6.012854 38 H 7.254753 5.485049 3.226434 3.736730 4.821240 39 H 5.823450 4.213597 2.385397 4.135621 5.013940 40 H 7.477120 6.551046 4.426637 3.611033 4.941588 26 27 28 29 30 26 C 0.000000 27 C 1.391605 0.000000 28 C 2.407841 1.391722 0.000000 29 C 2.777388 2.408956 1.390505 0.000000 30 H 3.862596 3.394608 2.152520 1.085373 0.000000 31 H 3.391517 2.150634 1.083821 2.147512 2.478430 32 H 2.149942 1.083742 2.150865 3.392079 4.291720 33 H 1.083983 2.149914 3.391219 3.861347 4.946501 34 H 2.141839 3.388806 3.865135 3.391789 4.285696 35 C 5.459145 5.656315 4.788017 3.424859 2.964394 36 C 5.964176 6.079865 5.216624 4.016961 3.549910 37 H 7.019127 7.059907 6.099366 4.906128 4.274454 38 H 5.622037 5.545069 4.630250 3.612484 3.139827 39 H 6.075946 6.383898 5.719811 4.572302 4.321333 40 H 6.014888 6.055875 5.034264 3.686767 2.986392 31 32 33 34 35 31 H 0.000000 32 H 2.479764 0.000000 33 H 4.288710 2.477307 0.000000 34 H 4.948930 4.281768 2.461231 0.000000 35 C 5.361676 6.701103 6.403816 4.606646 0.000000 36 C 5.690911 7.054200 6.876680 5.266281 1.512017 37 H 6.459155 8.015147 7.951669 6.327643 2.140028 38 H 4.985942 6.437898 6.556212 5.309616 2.213397 39 H 6.307485 7.355701 6.876314 5.142233 2.182470 40 H 5.463450 7.073521 7.011366 5.326810 1.083113 36 37 38 39 40 36 C 0.000000 37 H 1.093389 0.000000 38 H 1.099833 1.756774 0.000000 39 H 1.094105 1.745674 1.761702 0.000000 40 H 2.229571 2.452128 2.802674 3.098134 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.042920 0.023382 0.783516 2 6 0 -1.759739 -0.071996 0.155375 3 6 0 -2.736281 0.733444 0.752738 4 6 0 -4.051641 0.693232 0.305719 5 6 0 -4.408003 -0.141803 -0.748887 6 6 0 -3.442719 -0.940168 -1.352062 7 6 0 -2.126176 -0.906477 -0.903354 8 1 0 -1.388795 -1.542440 -1.374585 9 1 0 -3.713411 -1.596529 -2.170672 10 1 0 -5.433416 -0.170555 -1.098424 11 1 0 -4.798653 1.318043 0.780999 12 1 0 -2.454465 1.381909 1.572202 13 6 0 0.792825 1.444949 -0.037887 14 6 0 2.130485 1.740363 0.246563 15 6 0 2.744281 2.854996 -0.313456 16 6 0 2.034204 3.686925 -1.173012 17 6 0 0.706126 3.398521 -1.467183 18 6 0 0.089177 2.287679 -0.901277 19 1 0 -0.947888 2.081138 -1.134701 20 1 0 0.145472 4.039450 -2.137452 21 1 0 2.513589 4.554277 -1.611218 22 1 0 3.779804 3.071727 -0.078786 23 1 0 2.702465 1.097795 0.902855 24 6 0 0.825514 -1.432081 -0.005361 25 6 0 1.500000 -1.384592 -1.228676 26 6 0 2.137997 -2.516208 -1.727946 27 6 0 2.111953 -3.707562 -1.009223 28 6 0 1.450954 -3.762587 0.214273 29 6 0 0.819364 -2.629000 0.713851 30 1 0 0.320111 -2.660427 1.677071 31 1 0 1.434725 -4.685311 0.782591 32 1 0 2.612029 -4.587068 -1.397669 33 1 0 2.658122 -2.466583 -2.677696 34 1 0 1.533141 -0.462693 -1.796501 35 6 0 -0.117505 0.165537 2.458129 36 6 0 1.062044 0.362851 3.383292 37 1 0 0.700877 0.628543 4.380521 38 1 0 1.705224 -0.520264 3.510013 39 1 0 1.711830 1.185857 3.071035 40 1 0 -1.014103 -0.273749 2.877977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2958503 0.2854491 0.2019561 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.0873057734 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.01D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.72D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999030 -0.015314 0.007849 -0.040526 Ang= -5.05 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11026216 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0036 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 15 -0.000055801 0.000521704 0.000555991 2 6 0.000460351 -0.000246499 -0.000208899 3 6 0.000022955 -0.000306737 0.000057457 4 6 0.000080066 -0.000032066 0.000005223 5 6 -0.000064752 0.000025366 0.000004090 6 6 -0.000041767 -0.000042736 -0.000007674 7 6 -0.000122888 -0.000006034 -0.000474281 8 1 -0.000127721 0.000118506 -0.000307772 9 1 -0.000000730 0.000008794 -0.000059451 10 1 0.000030335 0.000020251 0.000000255 11 1 0.000009067 -0.000004688 -0.000002469 12 1 0.000027691 0.000144108 -0.000027608 13 6 0.000650692 -0.001056561 0.000896626 14 6 -0.000698478 -0.000078504 -0.000359191 15 6 0.000133808 -0.000467293 -0.000016463 16 6 0.000174047 0.000277251 0.000292457 17 6 0.000205324 0.000226271 -0.000393648 18 6 0.000234782 0.000242705 0.000658148 19 1 -0.000019936 0.000231093 -0.000361614 20 1 -0.000070488 0.000056059 -0.000006208 21 1 -0.000072405 0.000005070 -0.000033226 22 1 -0.000051589 -0.000015934 -0.000014949 23 1 -0.000647166 -0.000300397 -0.000518224 24 6 0.000095856 -0.000406833 -0.000958504 25 6 0.000299433 0.000055321 0.000492238 26 6 -0.000161269 -0.000023796 0.000090259 27 6 0.000075031 0.000074536 -0.000016600 28 6 0.000032386 0.000006894 0.000044931 29 6 -0.000022082 -0.000094431 0.000193756 30 1 0.000006096 0.000073793 -0.000096376 31 1 -0.000027167 -0.000018560 -0.000020756 32 1 0.000001318 -0.000016656 -0.000021919 33 1 0.000008864 0.000001364 -0.000009612 34 1 0.000157962 0.000033428 0.000063657 35 6 -0.000329573 0.000420593 -0.000571506 36 6 0.000312072 0.000325260 0.000638462 37 1 0.000092322 0.000019201 0.000032406 38 1 -0.000270999 -0.000041853 -0.000173805 39 1 -0.000032056 0.000651418 0.000161620 40 1 -0.000293594 -0.000379410 0.000473183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056561 RMS 0.000294311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002402134 RMS 0.000414683 Search for a local minimum. Step number 12 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 10 11 12 DE= 7.36D-04 DEPred=-8.38D-04 R=-8.77D-01 Trust test=-8.77D-01 RLast= 6.93D-01 DXMaxT set to 6.59D-01 ITU= -1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00278 0.00686 0.00759 0.01032 Eigenvalues --- 0.01147 0.01669 0.01751 0.01832 0.02112 Eigenvalues --- 0.02120 0.02160 0.02176 0.02180 0.02186 Eigenvalues --- 0.02195 0.02200 0.02204 0.02211 0.02214 Eigenvalues --- 0.02218 0.02222 0.02224 0.02226 0.02234 Eigenvalues --- 0.02298 0.02329 0.02357 0.02372 0.02382 Eigenvalues --- 0.02397 0.02402 0.02481 0.05876 0.06404 Eigenvalues --- 0.06520 0.07049 0.08187 0.13829 0.15190 Eigenvalues --- 0.15932 0.15943 0.15983 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16020 Eigenvalues --- 0.16035 0.16134 0.16515 0.18612 0.19146 Eigenvalues --- 0.21993 0.21999 0.22001 0.22006 0.22029 Eigenvalues --- 0.22099 0.23315 0.23454 0.23585 0.24067 Eigenvalues --- 0.24657 0.25164 0.25448 0.25892 0.27569 Eigenvalues --- 0.28154 0.31998 0.34685 0.34866 0.35002 Eigenvalues --- 0.35565 0.35589 0.35639 0.35642 0.35645 Eigenvalues --- 0.35671 0.35673 0.35676 0.35686 0.35752 Eigenvalues --- 0.35781 0.35800 0.35808 0.35886 0.36004 Eigenvalues --- 0.36974 0.42193 0.42317 0.42588 0.42735 Eigenvalues --- 0.43880 0.44500 0.46075 0.46260 0.46499 Eigenvalues --- 0.46589 0.47081 0.47197 0.47550 0.47743 Eigenvalues --- 0.48058 0.48918 0.49697 0.51820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.25975389D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30300 0.36404 0.00000 0.33296 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.16860754 RMS(Int)= 0.01327781 Iteration 2 RMS(Cart)= 0.04326516 RMS(Int)= 0.00082082 Iteration 3 RMS(Cart)= 0.00138193 RMS(Int)= 0.00032738 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00032738 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45935 -0.00105 -0.00247 0.00406 0.00160 3.46094 R2 3.48142 -0.00088 -0.01095 0.00739 -0.00355 3.47787 R3 3.53277 -0.00036 -0.00796 0.00643 -0.00152 3.53124 R4 3.17907 -0.00119 -0.00117 -0.01149 -0.01266 3.16641 R5 2.64508 -0.00003 -0.00059 0.00024 -0.00035 2.64473 R6 2.63990 -0.00031 0.00083 -0.00034 0.00048 2.64038 R7 2.62639 0.00001 0.00078 -0.00032 0.00046 2.62685 R8 2.04532 0.00001 0.00010 0.00002 0.00011 2.04543 R9 2.62969 0.00021 -0.00070 0.00045 -0.00025 2.62944 R10 2.04781 0.00001 0.00002 0.00005 0.00007 2.04788 R11 2.62732 0.00016 0.00061 -0.00022 0.00038 2.62770 R12 2.04796 0.00000 0.00004 -0.00007 -0.00002 2.04793 R13 2.62921 -0.00008 -0.00071 0.00001 -0.00069 2.62851 R14 2.04772 -0.00003 -0.00004 0.00006 0.00002 2.04774 R15 2.04426 0.00028 -0.00026 0.00038 0.00012 2.04438 R16 2.64394 0.00048 0.00084 -0.00172 -0.00087 2.64307 R17 2.63937 0.00065 0.00023 0.00059 0.00082 2.64019 R18 2.62718 -0.00023 0.00110 0.00045 0.00155 2.62872 R19 2.04473 0.00070 0.00194 0.00071 0.00265 2.04738 R20 2.62879 0.00033 0.00028 -0.00177 -0.00150 2.62730 R21 2.04785 0.00001 0.00010 -0.00011 -0.00001 2.04784 R22 2.62767 -0.00004 0.00138 0.00077 0.00215 2.62982 R23 2.04766 -0.00001 0.00004 -0.00006 -0.00002 2.04764 R24 2.62858 0.00046 0.00027 -0.00223 -0.00196 2.62662 R25 2.04788 0.00002 -0.00001 -0.00007 -0.00008 2.04780 R26 2.04636 -0.00039 0.00005 -0.00039 -0.00034 2.04602 R27 2.64135 -0.00034 0.00144 0.00025 0.00169 2.64304 R28 2.63880 -0.00007 -0.00298 0.00015 -0.00283 2.63598 R29 2.62996 0.00006 -0.00100 -0.00086 -0.00186 2.62810 R30 2.04704 0.00009 0.00084 0.00020 0.00104 2.04807 R31 2.62975 0.00001 0.00130 0.00082 0.00212 2.63187 R32 2.04843 -0.00000 -0.00001 0.00005 0.00004 2.04847 R33 2.62997 0.00008 -0.00114 -0.00066 -0.00181 2.62816 R34 2.04798 0.00001 0.00005 -0.00002 0.00004 2.04801 R35 2.62767 -0.00002 0.00129 0.00061 0.00190 2.62958 R36 2.04812 0.00003 0.00016 -0.00008 0.00007 2.04820 R37 2.05106 -0.00007 -0.00008 0.00003 -0.00004 2.05102 R38 2.85730 -0.00081 0.00252 -0.00725 -0.00473 2.85257 R39 2.04679 0.00058 0.00160 -0.00277 -0.00118 2.04561 R40 2.06621 0.00006 -0.00020 0.00114 0.00094 2.06715 R41 2.07838 0.00030 0.00104 -0.00021 0.00082 2.07921 R42 2.06756 0.00042 0.00270 -0.00136 0.00134 2.06890 A1 1.88879 0.00122 0.01209 0.01029 0.02241 1.91120 A2 1.82379 -0.00046 0.00279 -0.00775 -0.00505 1.81874 A3 1.88009 0.00004 0.01710 -0.00519 0.01187 1.89197 A4 1.77406 -0.00029 0.00158 -0.00590 -0.00407 1.76999 A5 1.98093 -0.00097 -0.01541 -0.01071 -0.02592 1.95502 A6 2.10185 0.00062 -0.01563 0.01981 0.00417 2.10602 A7 2.06904 0.00106 -0.00105 0.00356 0.00252 2.07155 A8 2.13788 -0.00155 0.00096 -0.00285 -0.00190 2.13599 A9 2.07621 0.00049 0.00009 -0.00069 -0.00060 2.07561 A10 2.10177 -0.00029 0.00031 0.00017 0.00048 2.10225 A11 2.07856 0.00013 -0.00028 -0.00118 -0.00146 2.07710 A12 2.10282 0.00016 -0.00002 0.00101 0.00099 2.10381 A13 2.09842 -0.00006 -0.00057 0.00039 -0.00018 2.09824 A14 2.08824 0.00002 0.00050 -0.00067 -0.00018 2.08807 A15 2.09652 0.00004 0.00007 0.00029 0.00036 2.09688 A16 2.08928 0.00010 0.00038 -0.00053 -0.00016 2.08913 A17 2.09747 -0.00007 -0.00058 0.00078 0.00021 2.09767 A18 2.09644 -0.00002 0.00020 -0.00025 -0.00005 2.09639 A19 2.09804 -0.00007 0.00015 -0.00005 0.00010 2.09815 A20 2.09686 0.00009 -0.00020 0.00021 0.00001 2.09687 A21 2.08827 -0.00002 0.00004 -0.00016 -0.00012 2.08815 A22 2.10260 -0.00017 -0.00036 0.00073 0.00037 2.10298 A23 2.09730 -0.00010 0.00020 0.00022 0.00043 2.09772 A24 2.08321 0.00027 0.00015 -0.00096 -0.00081 2.08240 A25 2.10134 -0.00240 -0.01466 0.00877 -0.00597 2.09537 A26 2.10907 0.00229 0.01083 -0.00917 0.00161 2.11068 A27 2.07139 0.00012 0.00231 -0.00010 0.00218 2.07357 A28 2.10540 -0.00007 -0.00128 0.00052 -0.00075 2.10465 A29 2.09824 0.00010 -0.00135 0.00033 -0.00103 2.09721 A30 2.07953 -0.00002 0.00263 -0.00087 0.00175 2.08128 A31 2.09789 0.00011 -0.00075 -0.00040 -0.00115 2.09674 A32 2.08863 -0.00009 0.00111 -0.00058 0.00053 2.08916 A33 2.09666 -0.00002 -0.00037 0.00098 0.00061 2.09728 A34 2.08772 0.00007 0.00140 -0.00025 0.00114 2.08887 A35 2.09758 -0.00007 -0.00099 0.00062 -0.00037 2.09722 A36 2.09788 0.00000 -0.00041 -0.00038 -0.00078 2.09710 A37 2.09808 0.00013 -0.00041 0.00067 0.00026 2.09834 A38 2.09706 -0.00009 -0.00056 -0.00003 -0.00059 2.09648 A39 2.08804 -0.00004 0.00097 -0.00064 0.00033 2.08837 A40 2.10586 -0.00035 -0.00135 -0.00046 -0.00180 2.10406 A41 2.09514 0.00033 -0.00123 0.00218 0.00093 2.09607 A42 2.08218 0.00002 0.00259 -0.00171 0.00087 2.08305 A43 2.17370 -0.00085 -0.00940 0.00701 -0.00243 2.17127 A44 2.03526 0.00054 0.00811 -0.00624 0.00182 2.03708 A45 2.07376 0.00031 0.00162 -0.00052 0.00107 2.07483 A46 2.10315 -0.00009 0.00016 -0.00016 0.00002 2.10317 A47 2.09723 -0.00010 -0.00096 -0.00004 -0.00100 2.09622 A48 2.08280 0.00019 0.00078 0.00020 0.00098 2.08378 A49 2.09699 -0.00008 -0.00153 0.00048 -0.00106 2.09593 A50 2.09100 0.00003 0.00131 0.00005 0.00136 2.09237 A51 2.09519 0.00004 0.00022 -0.00053 -0.00031 2.09488 A52 2.09068 0.00007 0.00065 0.00021 0.00085 2.09153 A53 2.09556 -0.00002 0.00011 -0.00084 -0.00072 2.09484 A54 2.09691 -0.00005 -0.00076 0.00064 -0.00012 2.09679 A55 2.09364 -0.00003 0.00083 -0.00097 -0.00014 2.09351 A56 2.09642 -0.00001 -0.00075 0.00089 0.00014 2.09657 A57 2.09309 0.00004 -0.00007 0.00008 0.00001 2.09309 A58 2.10799 -0.00018 -0.00167 0.00101 -0.00065 2.10734 A59 2.07593 0.00006 -0.00336 0.00063 -0.00273 2.07320 A60 2.09922 0.00012 0.00503 -0.00163 0.00339 2.10261 A61 2.19632 -0.00108 -0.01239 -0.01147 -0.02120 2.17512 A62 1.96957 0.00020 0.02386 -0.00027 0.02637 1.99594 A63 2.05051 0.00091 0.02186 -0.00846 0.01610 2.06661 A64 1.90931 0.00013 0.00252 0.00580 0.00832 1.91763 A65 2.00637 0.00011 -0.00008 0.00137 0.00126 2.00763 A66 1.96800 -0.00079 -0.00361 -0.00963 -0.01324 1.95476 A67 1.85793 0.00010 -0.00092 0.00217 0.00123 1.85916 A68 1.84802 0.00026 0.00672 -0.00185 0.00490 1.85292 A69 1.86457 0.00026 -0.00399 0.00240 -0.00161 1.86296 D1 -1.46675 0.00003 -0.02580 -0.02316 -0.04896 -1.51571 D2 1.66338 0.00006 -0.02540 -0.02132 -0.04672 1.61665 D3 2.93611 0.00008 -0.03345 -0.01712 -0.05064 2.88546 D4 -0.21695 0.00011 -0.03305 -0.01528 -0.04840 -0.26536 D5 0.68148 -0.00041 -0.02657 -0.03311 -0.05962 0.62187 D6 -2.47158 -0.00038 -0.02618 -0.03127 -0.05738 -2.52896 D7 -3.12710 0.00082 0.13802 0.10808 0.24609 -2.88100 D8 0.07189 0.00061 0.16199 0.11843 0.28042 0.35231 D9 -1.21268 0.00060 0.14597 0.10047 0.24631 -0.96637 D10 1.98631 0.00040 0.16994 0.11083 0.28064 2.26695 D11 1.07027 0.00054 0.11803 0.11422 0.23239 1.30266 D12 -2.01393 0.00034 0.14201 0.12458 0.26672 -1.74721 D13 1.58595 0.00006 -0.09567 -0.05809 -0.15378 1.43218 D14 -1.58907 0.00025 -0.07332 -0.04937 -0.12270 -1.71177 D15 -0.37790 -0.00100 -0.11034 -0.06453 -0.17491 -0.55282 D16 2.73026 -0.00081 -0.08799 -0.05581 -0.14384 2.58642 D17 -2.58373 0.00014 -0.08096 -0.05852 -0.13943 -2.72316 D18 0.52443 0.00032 -0.05861 -0.04981 -0.10836 0.41608 D19 -3.06892 0.00025 0.09622 0.01788 0.11411 -2.95481 D20 0.46992 -0.00007 -0.03393 0.07685 0.04304 0.51296 D21 -0.97814 0.00120 0.11335 0.02061 0.13402 -0.84412 D22 2.56069 0.00088 -0.01680 0.07958 0.06296 2.62365 D23 1.12860 0.00040 0.08903 0.01896 0.10774 1.23634 D24 -1.61575 0.00008 -0.04113 0.07793 0.03668 -1.57907 D25 3.14036 0.00002 -0.00168 -0.00079 -0.00247 3.13789 D26 -0.00946 0.00008 -0.00082 -0.00146 -0.00228 -0.01174 D27 0.00982 0.00000 -0.00207 -0.00255 -0.00462 0.00520 D28 -3.14000 0.00007 -0.00121 -0.00322 -0.00443 3.13876 D29 -3.13520 -0.00004 0.00237 0.00029 0.00267 -3.13253 D30 0.01927 -0.00008 0.00288 0.00076 0.00364 0.02291 D31 -0.00512 -0.00000 0.00277 0.00217 0.00493 -0.00019 D32 -3.13383 -0.00005 0.00327 0.00263 0.00590 -3.12793 D33 -0.00908 0.00000 0.00011 0.00110 0.00121 -0.00787 D34 3.13557 0.00002 -0.00078 0.00074 -0.00003 3.13553 D35 3.14085 -0.00007 -0.00077 0.00179 0.00103 -3.14131 D36 0.00232 -0.00005 -0.00165 0.00143 -0.00022 0.00210 D37 0.00349 0.00000 0.00118 0.00076 0.00195 0.00544 D38 -3.13883 0.00002 0.00045 -0.00028 0.00017 -3.13866 D39 -3.14117 -0.00002 0.00208 0.00112 0.00320 -3.13797 D40 -0.00030 0.00000 0.00134 0.00008 0.00142 0.00112 D41 0.00120 -0.00000 -0.00049 -0.00115 -0.00164 -0.00043 D42 3.13646 0.00002 -0.00029 -0.00190 -0.00219 3.13427 D43 -3.13966 -0.00002 0.00024 -0.00010 0.00014 -3.13952 D44 -0.00441 0.00000 0.00045 -0.00086 -0.00041 -0.00482 D45 -0.00034 0.00000 -0.00151 -0.00033 -0.00184 -0.00218 D46 3.12847 0.00005 -0.00201 -0.00078 -0.00279 3.12568 D47 -3.13562 -0.00002 -0.00171 0.00042 -0.00129 -3.13692 D48 -0.00681 0.00002 -0.00221 -0.00003 -0.00224 -0.00905 D49 -3.07917 -0.00003 0.02624 0.01121 0.03762 -3.04156 D50 0.06881 0.00012 0.02749 0.01370 0.04133 0.11013 D51 0.00625 0.00024 0.00325 0.00077 0.00401 0.01026 D52 -3.12896 0.00040 0.00450 0.00326 0.00771 -3.12124 D53 3.08527 -0.00008 -0.02213 -0.00800 -0.02997 3.05530 D54 -0.05378 -0.00005 -0.02506 -0.01187 -0.03680 -0.09058 D55 0.00011 -0.00019 0.00232 0.00189 0.00420 0.00431 D56 -3.13895 -0.00017 -0.00060 -0.00198 -0.00263 -3.14158 D57 -0.00729 -0.00014 -0.00635 -0.00126 -0.00758 -0.01487 D58 3.13658 0.00001 -0.00369 -0.00052 -0.00421 3.13236 D59 3.12798 -0.00028 -0.00760 -0.00372 -0.01126 3.11672 D60 -0.01134 -0.00014 -0.00494 -0.00298 -0.00790 -0.01923 D61 0.00187 -0.00003 0.00384 -0.00090 0.00292 0.00479 D62 -3.13902 0.00010 0.00531 0.00024 0.00554 -3.13348 D63 3.14118 -0.00017 0.00118 -0.00165 -0.00046 3.14072 D64 0.00029 -0.00004 0.00265 -0.00051 0.00216 0.00244 D65 0.00446 0.00008 0.00172 0.00355 0.00525 0.00972 D66 -3.13915 0.00012 0.00425 0.00105 0.00532 -3.13383 D67 -3.13783 -0.00005 0.00024 0.00241 0.00264 -3.13519 D68 0.00174 -0.00001 0.00277 -0.00009 0.00270 0.00444 D69 -0.00546 0.00003 -0.00481 -0.00407 -0.00886 -0.01432 D70 3.13361 0.00001 -0.00191 -0.00022 -0.00208 3.13153 D71 3.13814 -0.00001 -0.00733 -0.00159 -0.00892 3.12922 D72 -0.00597 -0.00003 -0.00443 0.00226 -0.00214 -0.00811 D73 3.12259 0.00014 0.02074 0.00700 0.02785 -3.13275 D74 -0.01574 0.00012 0.02419 0.00510 0.02937 0.01363 D75 0.01511 -0.00005 -0.00207 -0.00179 -0.00386 0.01124 D76 -3.12322 -0.00008 0.00138 -0.00370 -0.00234 -3.12556 D77 -3.13040 -0.00008 -0.01604 -0.00536 -0.02128 3.13151 D78 0.00165 -0.00014 -0.01572 -0.00500 -0.02062 -0.01897 D79 -0.02023 0.00007 0.00495 0.00299 0.00793 -0.01231 D80 3.11181 0.00001 0.00528 0.00335 0.00859 3.12040 D81 -0.00250 -0.00001 -0.00100 -0.00067 -0.00165 -0.00415 D82 -3.14115 0.00001 -0.00018 -0.00029 -0.00048 3.14155 D83 3.13585 0.00002 -0.00443 0.00122 -0.00317 3.13268 D84 -0.00280 0.00004 -0.00361 0.00160 -0.00200 -0.00480 D85 -0.00530 0.00005 0.00129 0.00195 0.00323 -0.00208 D86 -3.13802 0.00003 0.00052 0.00114 0.00165 -3.13637 D87 3.13334 0.00002 0.00047 0.00158 0.00206 3.13540 D88 0.00063 0.00001 -0.00030 0.00077 0.00048 0.00111 D89 0.00026 -0.00002 0.00156 -0.00076 0.00079 0.00105 D90 -3.13223 -0.00001 -0.00029 -0.00119 -0.00147 -3.13370 D91 3.13297 -0.00000 0.00233 0.00004 0.00236 3.13533 D92 0.00048 0.00000 0.00048 -0.00039 0.00010 0.00058 D93 0.01269 -0.00004 -0.00473 -0.00173 -0.00644 0.00625 D94 -3.11922 0.00002 -0.00502 -0.00211 -0.00708 -3.12631 D95 -3.13798 -0.00005 -0.00289 -0.00130 -0.00419 3.14102 D96 0.01328 0.00002 -0.00317 -0.00168 -0.00483 0.00846 D97 2.93650 -0.00022 -0.04141 -0.09053 -0.13177 2.80473 D98 -1.25805 0.00008 -0.04080 -0.08253 -0.12313 -1.38118 D99 0.88507 -0.00014 -0.04922 -0.08610 -0.13511 0.74996 D100 -0.61867 -0.00005 0.09406 -0.15033 -0.05648 -0.67514 D101 1.46997 0.00024 0.09468 -0.14233 -0.04784 1.42213 D102 -2.67010 0.00003 0.08625 -0.14590 -0.05982 -2.72992 Item Value Threshold Converged? Maximum Force 0.002402 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 1.017116 0.001800 NO RMS Displacement 0.200874 0.001200 NO Predicted change in Energy=-9.961900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.031811 -0.171372 0.011794 2 6 0 -0.108805 -0.064438 1.834707 3 6 0 1.038433 -0.267436 2.610161 4 6 0 0.974313 -0.190386 3.996612 5 6 0 -0.231919 0.099155 4.626910 6 6 0 -1.375947 0.305014 3.863780 7 6 0 -1.316213 0.222706 2.476554 8 1 0 -2.218189 0.370798 1.897860 9 1 0 -2.320520 0.524219 4.347476 10 1 0 -0.280730 0.161781 5.707717 11 1 0 1.869609 -0.355434 4.584485 12 1 0 1.973961 -0.492583 2.114504 13 6 0 0.521214 1.469014 -0.664016 14 6 0 0.391946 1.729908 -2.032026 15 6 0 0.867311 2.919707 -2.573743 16 6 0 1.461897 3.871721 -1.753326 17 6 0 1.584213 3.626025 -0.389018 18 6 0 1.125125 2.430157 0.150517 19 1 0 1.235956 2.249863 1.212339 20 1 0 2.039958 4.366189 0.258087 21 1 0 1.825556 4.801883 -2.173638 22 1 0 0.767307 3.103269 -3.637061 23 1 0 -0.089768 1.008119 -2.680707 24 6 0 -1.736636 -0.301493 -0.577726 25 6 0 -2.595360 0.789358 -0.747509 26 6 0 -3.902603 0.597783 -1.181721 27 6 0 -4.365975 -0.686571 -1.456337 28 6 0 -3.517399 -1.776966 -1.297650 29 6 0 -2.209544 -1.582126 -0.864218 30 1 0 -1.535827 -2.425503 -0.751046 31 1 0 -3.870886 -2.777799 -1.517041 32 1 0 -5.383378 -0.834236 -1.799302 33 1 0 -4.559584 1.450438 -1.309860 34 1 0 -2.244023 1.794438 -0.545058 35 6 0 1.147712 -1.363613 -0.363613 36 6 0 1.716244 -1.603121 -1.741308 37 1 0 2.643224 -2.178999 -1.666070 38 1 0 1.057990 -2.157876 -2.426538 39 1 0 1.978880 -0.667202 -2.244987 40 1 0 1.211358 -2.161127 0.365567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831452 0.000000 3 C 2.788195 1.399533 0.000000 4 C 4.094807 2.421331 1.390070 0.000000 5 C 4.630554 2.799700 2.411526 1.391440 0.000000 6 C 4.128744 2.420596 2.780016 2.405574 1.390520 7 C 2.836813 1.397230 2.408827 2.779880 2.411429 8 H 2.985581 2.154743 3.394157 3.861574 3.386262 9 H 4.981510 3.398854 3.863618 3.389644 2.149655 10 H 5.714211 3.883418 3.394004 2.151053 1.083719 11 H 4.931621 3.400012 2.143957 1.083693 2.150552 12 H 2.880367 2.144647 1.082395 2.152429 3.395327 13 C 1.840407 2.998669 3.742059 4.967933 5.517030 14 C 2.814562 4.292092 5.094824 6.353830 6.884039 15 C 4.115559 5.412241 6.087695 7.270055 7.811096 16 C 4.637606 5.552876 6.029259 7.056929 7.603202 17 C 4.121992 4.629339 4.944895 5.845573 6.395051 18 C 2.825338 3.253012 3.651626 4.656440 5.226206 19 H 2.958657 2.748039 2.886125 3.711530 4.294124 20 H 4.968175 5.170432 5.292049 5.989536 6.515797 21 H 5.720743 6.594670 7.014435 7.982441 8.520347 22 H 4.957658 6.382961 7.103728 8.316489 8.849654 23 H 2.942030 4.641089 5.558162 6.866970 7.365303 24 C 1.868654 2.919907 4.226676 5.318473 5.432580 25 C 2.898546 3.685072 5.059171 6.017404 5.911566 26 C 4.182785 4.891858 6.288148 7.156861 6.889321 27 C 4.664907 5.416780 6.776408 7.648498 7.396869 28 C 4.109679 4.935881 6.189125 7.121932 7.029553 29 C 2.789498 3.741747 4.934478 5.975078 6.073730 30 H 2.849653 3.781155 4.752029 5.816942 6.082474 31 H 4.935772 5.722744 6.887463 7.782740 7.698512 32 H 5.748367 6.451335 7.810524 8.627131 8.288845 33 H 5.045586 5.656198 7.046662 7.840597 7.469932 34 H 3.058416 3.698358 4.998124 5.909651 5.802741 35 C 1.675591 2.845927 3.171259 4.518639 5.380371 36 C 2.821451 4.299561 4.602039 5.955670 6.873666 37 H 3.696657 4.929551 4.951321 6.229432 7.284094 38 H 3.308279 4.888977 5.379822 6.718250 7.517259 39 H 3.021587 4.622300 4.961524 6.339880 7.259332 40 H 2.340003 2.880504 2.941798 4.138176 5.034975 6 7 8 9 10 6 C 0.000000 7 C 1.390949 0.000000 8 H 2.139752 1.081840 0.000000 9 H 1.083619 2.144736 2.456548 0.000000 10 H 2.149446 3.393575 4.279304 2.478379 0.000000 11 H 3.389579 3.863558 4.945246 4.288024 2.480548 12 H 3.862384 3.386438 4.285613 4.945970 4.292202 13 C 5.045300 3.846115 3.908147 5.838077 6.553697 14 C 6.317935 5.051411 4.909581 7.036278 7.925599 15 C 7.301406 6.127568 6.001040 7.987735 8.803791 16 C 7.233716 6.238997 6.255450 7.920368 8.512788 17 C 6.154507 5.310984 5.503142 6.877682 7.255975 18 C 4.955796 4.030312 4.297897 5.754957 6.164773 19 H 4.199360 3.495880 3.991484 5.045340 5.183517 20 H 6.415806 5.775285 6.064966 7.106166 7.263683 21 H 8.180579 7.243194 7.250068 8.832513 9.385241 22 H 8.287725 7.072127 6.856744 8.940862 9.852695 23 H 6.706633 5.358953 5.089168 7.389572 8.433173 24 C 4.497213 3.127325 2.610056 5.027955 6.468467 25 C 4.794324 3.514526 2.704704 5.109276 6.886312 26 C 5.650379 4.495895 3.517470 5.751558 7.795666 27 C 6.182811 5.059196 4.120880 6.271694 8.290512 28 C 5.963289 4.805052 4.063511 6.212521 7.956753 29 C 5.158503 3.900797 3.382760 5.622345 7.067663 30 H 5.364504 4.180747 3.911728 5.942351 7.070002 31 H 6.684437 5.610543 4.930175 6.906484 8.586471 32 H 7.030497 5.995156 5.013934 7.000670 9.131506 33 H 6.181755 5.134560 4.115485 6.154408 8.319592 34 H 4.733898 3.530058 2.827590 5.055314 6.754057 35 C 5.198464 4.080917 4.410412 6.147106 6.420928 36 C 6.679793 5.506341 5.711362 7.608832 7.911431 37 H 7.273466 6.213426 6.544952 8.252810 8.270519 38 H 7.180389 5.945109 5.985646 8.030892 8.563824 39 H 7.036840 5.826021 5.987989 7.960207 8.308944 40 H 5.001349 4.065408 4.529940 5.961614 6.013384 11 12 13 14 15 11 H 0.000000 12 H 2.475986 0.000000 13 C 5.717826 3.698447 0.000000 14 C 7.092979 4.963461 1.398652 0.000000 15 C 7.935451 5.903224 2.423087 1.391061 0.000000 16 C 7.629083 5.854013 2.800800 2.410360 1.390305 17 C 6.377240 4.835541 2.420389 2.777811 2.405381 18 C 5.289030 3.622178 1.397129 2.406532 2.779879 19 H 4.308185 2.979860 2.154365 3.392434 3.862513 20 H 6.406282 5.201759 3.398599 3.861417 3.389200 21 H 8.501299 6.814804 3.884364 3.392981 2.149629 22 H 8.987297 6.889606 3.401522 2.145496 1.083670 23 H 7.647317 5.431863 2.157028 1.083427 2.140469 24 C 6.297327 4.588370 2.870545 3.282139 4.597907 25 C 7.048167 5.541948 3.190915 3.385058 4.456861 26 C 8.214389 6.825540 4.538416 4.521932 5.484627 27 C 8.688135 7.278964 5.399901 5.367364 6.452993 28 C 8.101859 6.591469 5.219988 5.302872 6.550788 29 C 6.916114 5.249915 4.099583 4.370480 5.714544 30 H 6.659585 4.926070 4.405253 4.756538 6.137472 31 H 8.720652 7.250695 6.168762 6.225462 7.485233 32 H 9.674079 8.340566 6.438792 6.323239 7.332322 33 H 8.907244 7.628158 5.121715 5.011714 5.762581 34 H 6.917812 5.485902 2.786860 3.027139 3.881004 35 C 5.101102 2.753624 2.916593 3.595087 4.828056 36 C 6.449488 4.020821 3.467949 3.598245 4.676495 37 H 6.556928 4.193406 4.337630 4.525674 5.474900 38 H 7.284365 4.922730 4.068039 3.964103 5.083293 39 H 6.837458 4.362990 3.031119 2.882681 3.769560 40 H 4.636064 2.534637 3.835917 4.643279 5.879862 16 17 18 19 20 16 C 0.000000 17 C 1.391641 0.000000 18 C 2.411668 1.389949 0.000000 19 H 3.387719 2.139964 1.082707 0.000000 20 H 2.150450 1.083647 2.143993 2.456796 0.000000 21 H 1.083564 2.150758 3.393727 4.280803 2.479735 22 H 2.149752 3.389748 3.863530 4.946172 4.287982 23 H 3.386431 3.861020 3.393227 4.295961 4.944580 24 C 5.387798 5.146751 4.022677 4.306978 6.062054 25 C 5.193647 5.063993 4.164215 4.544564 5.940632 26 C 6.310568 6.316943 5.514572 5.904717 7.182476 27 C 7.404750 7.425792 6.515225 6.864846 8.337002 28 C 7.543785 7.486278 6.430405 6.716382 8.428694 29 C 6.634338 6.460901 5.314897 5.555871 7.395964 30 H 7.045987 6.818115 5.609895 5.778989 7.741554 31 H 8.527047 8.487609 7.407003 7.668556 9.440642 32 H 8.306981 8.392267 7.537816 7.899192 9.294255 33 H 6.505191 6.582353 5.950502 6.370938 7.383361 34 H 4.416884 4.246699 3.498446 3.925062 5.060774 35 C 5.425747 5.008758 3.828515 3.943174 5.832087 36 C 5.480760 5.402785 4.493969 4.878544 6.303573 37 H 6.165578 6.037439 5.181596 5.466302 6.848780 38 H 6.080493 6.154828 5.262677 5.718502 7.122843 39 H 4.594652 4.693845 4.007615 4.584137 5.621755 40 H 6.399041 5.848038 4.597127 4.491599 6.580576 21 22 23 24 25 21 H 0.000000 22 H 2.479271 0.000000 23 H 4.279980 2.457405 0.000000 24 C 6.424997 5.217439 2.974860 0.000000 25 C 6.138298 5.001123 3.172240 1.398639 0.000000 26 C 7.174271 5.840737 4.117408 2.421760 1.390728 27 C 8.304980 6.743073 4.759937 2.798869 2.411613 28 C 8.520315 6.902771 4.627980 2.422071 2.781875 29 C 7.664998 6.205097 3.808209 1.394898 2.405496 30 H 8.096775 6.648370 4.195764 2.140509 3.384960 31 H 9.504323 7.784233 5.475779 3.401387 3.865716 32 H 9.158312 7.530752 5.673927 3.882627 3.393430 33 H 7.262803 6.043466 4.696182 3.402105 2.147426 34 H 5.315870 4.510170 3.133705 2.156719 1.083794 35 C 6.461347 5.550964 3.539123 3.081137 4.335118 36 C 6.420509 5.161828 3.311001 3.869178 5.030062 37 H 7.046909 5.941904 4.319312 4.888015 6.090785 38 H 7.006523 5.406432 3.377199 3.830691 4.985207 39 H 5.471699 4.197884 2.697380 4.088834 5.028686 40 H 7.436956 6.628127 4.584412 3.610914 4.943218 26 27 28 29 30 26 C 0.000000 27 C 1.392728 0.000000 28 C 2.408580 1.390764 0.000000 29 C 2.778355 2.408904 1.391513 0.000000 30 H 3.863595 3.395741 2.155458 1.085351 0.000000 31 H 3.392344 2.149892 1.083860 2.148457 2.482612 32 H 2.150530 1.083762 2.149948 3.392188 4.293555 33 H 1.084003 2.150754 3.391524 3.862347 4.947554 34 H 2.142011 3.389471 3.865593 3.391789 4.283908 35 C 5.479238 5.661552 4.775620 3.401400 2.911889 36 C 6.060409 6.157488 5.255290 4.022629 3.497555 37 H 7.126918 7.169393 6.184709 4.954653 4.285148 38 H 5.809535 5.703106 4.727966 3.667303 3.099481 39 H 6.109220 6.393710 5.686660 4.504055 4.204360 40 H 6.013175 6.049817 5.027425 3.681057 2.977204 31 32 33 34 35 31 H 0.000000 32 H 2.478859 0.000000 33 H 4.288965 2.477483 0.000000 34 H 4.949423 4.282359 2.462738 0.000000 35 C 5.340098 6.707949 6.433311 4.637895 0.000000 36 C 5.713684 7.141371 6.992595 5.353329 1.509515 37 H 6.543271 8.139562 8.073421 6.397659 2.144249 38 H 5.050278 6.605805 6.769345 5.483068 2.212366 39 H 6.261333 7.377627 6.936164 5.175166 2.171496 40 H 5.454695 7.066671 7.011007 5.330608 1.082490 36 37 38 39 40 36 C 0.000000 37 H 1.093886 0.000000 38 H 1.100269 1.758330 0.000000 39 H 1.094813 1.749865 1.761564 0.000000 40 H 2.237231 2.485580 2.796316 3.104174 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.054468 0.058421 0.768069 2 6 0 -1.775462 0.078754 0.141981 3 6 0 -2.697083 0.947081 0.738065 4 6 0 -4.011682 0.995588 0.288875 5 6 0 -4.421648 0.186140 -0.766030 6 6 0 -3.511616 -0.677409 -1.365756 7 6 0 -2.197019 -0.732522 -0.914605 8 1 0 -1.505049 -1.420352 -1.381987 9 1 0 -3.824869 -1.315901 -2.183332 10 1 0 -5.445972 0.226359 -1.117585 11 1 0 -4.715756 1.668783 0.763722 12 1 0 -2.372677 1.574257 1.558425 13 6 0 0.928501 1.353394 -0.094437 14 6 0 2.325310 1.334860 -0.025100 15 6 0 3.074962 2.371576 -0.571264 16 6 0 2.439974 3.431203 -1.209174 17 6 0 1.051050 3.452337 -1.293480 18 6 0 0.300316 2.425601 -0.732971 19 1 0 -0.779813 2.461105 -0.798660 20 1 0 0.549135 4.271154 -1.795387 21 1 0 3.023821 4.235225 -1.641359 22 1 0 4.156121 2.346798 -0.501828 23 1 0 2.835870 0.504777 0.448297 24 6 0 0.677319 -1.502625 0.047312 25 6 0 1.189782 -1.609566 -1.249660 26 6 0 1.706923 -2.816841 -1.707018 27 6 0 1.722611 -3.930975 -0.871464 28 6 0 1.222081 -3.832644 0.422378 29 6 0 0.706390 -2.623067 0.877676 30 1 0 0.326601 -2.533035 1.890415 31 1 0 1.238693 -4.694776 1.079040 32 1 0 2.130284 -4.869983 -1.227280 33 1 0 2.101519 -2.888459 -2.714108 34 1 0 1.190765 -0.747549 -1.906574 35 6 0 -0.091870 0.298426 2.425960 36 6 0 1.121372 0.576712 3.279913 37 1 0 0.813158 1.024491 4.229168 38 1 0 1.725503 -0.307469 3.532582 39 1 0 1.798116 1.296851 2.808709 40 1 0 -0.989686 -0.064725 2.909520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2980635 0.2861234 0.2004050 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1714.1249424851 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.24D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.78D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998691 0.016707 -0.005409 0.048035 Ang= 5.86 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11131123 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0036 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 15 -0.000651123 0.001537636 0.000505824 2 6 -0.000117380 0.000041142 -0.000002031 3 6 -0.000077898 -0.000098490 -0.000081909 4 6 0.000028934 -0.000017558 0.000007922 5 6 -0.000029073 -0.000025121 -0.000058294 6 6 0.000039198 0.000041741 0.000044996 7 6 -0.000153449 0.000129110 -0.000088254 8 1 0.000077533 -0.000012736 0.000072228 9 1 0.000009469 0.000008135 -0.000014303 10 1 0.000038977 -0.000008312 0.000016204 11 1 -0.000018388 0.000004708 0.000021488 12 1 0.000022521 0.000048927 -0.000052431 13 6 0.000721234 -0.000558997 0.000215276 14 6 -0.000476850 -0.000362143 0.000070181 15 6 -0.000034548 -0.000045750 -0.000046462 16 6 0.000059352 0.000098308 0.000242052 17 6 0.000171271 0.000336198 -0.000238044 18 6 -0.000242582 -0.000163426 0.000034291 19 1 0.000037686 -0.000154600 0.000026034 20 1 0.000017615 0.000049286 -0.000010997 21 1 -0.000011445 0.000022164 -0.000015221 22 1 -0.000001391 0.000003074 -0.000016125 23 1 -0.000008242 0.000006466 0.000043536 24 6 -0.000870848 0.000008210 0.000081363 25 6 0.000452462 -0.000177151 0.000079743 26 6 -0.000218452 -0.000215976 -0.000165563 27 6 -0.000074384 0.000242842 0.000013023 28 6 0.000151839 -0.000096321 -0.000006460 29 6 -0.000015296 0.000013275 0.000005557 30 1 -0.000085064 -0.000031801 -0.000032849 31 1 -0.000038042 0.000011291 0.000000127 32 1 -0.000009888 0.000001841 0.000004168 33 1 0.000008123 0.000016963 -0.000007190 34 1 -0.000019316 0.000028427 -0.000001438 35 6 0.001216577 0.000149265 -0.000736952 36 6 0.000492539 -0.000129752 -0.000366756 37 1 0.000084204 0.000045432 0.000015453 38 1 0.000064145 -0.000065561 0.000084877 39 1 -0.000163646 0.000046491 -0.000086070 40 1 -0.000376375 -0.000727237 0.000443005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537636 RMS 0.000279969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507259 RMS 0.000184441 Search for a local minimum. Step number 13 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 DE= -1.05D-03 DEPred=-9.96D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.14D-01 DXNew= 1.1088D+00 2.4433D+00 Trust test= 1.05D+00 RLast= 8.14D-01 DXMaxT set to 1.11D+00 ITU= 1 -1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00283 0.00631 0.00758 0.01033 Eigenvalues --- 0.01165 0.01666 0.01752 0.01799 0.02113 Eigenvalues --- 0.02120 0.02159 0.02176 0.02180 0.02187 Eigenvalues --- 0.02196 0.02200 0.02204 0.02211 0.02214 Eigenvalues --- 0.02218 0.02222 0.02224 0.02227 0.02234 Eigenvalues --- 0.02297 0.02332 0.02355 0.02372 0.02382 Eigenvalues --- 0.02398 0.02402 0.02473 0.05978 0.06411 Eigenvalues --- 0.06488 0.07037 0.08090 0.12610 0.15384 Eigenvalues --- 0.15917 0.15945 0.15985 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16014 0.16023 Eigenvalues --- 0.16047 0.16114 0.16515 0.18540 0.19572 Eigenvalues --- 0.21993 0.22001 0.22002 0.22011 0.22034 Eigenvalues --- 0.22107 0.23330 0.23396 0.23610 0.24086 Eigenvalues --- 0.24719 0.25191 0.25495 0.26332 0.27730 Eigenvalues --- 0.28507 0.32427 0.34685 0.34891 0.35020 Eigenvalues --- 0.35566 0.35590 0.35640 0.35645 0.35669 Eigenvalues --- 0.35673 0.35675 0.35686 0.35749 0.35754 Eigenvalues --- 0.35781 0.35802 0.35817 0.35884 0.36216 Eigenvalues --- 0.39675 0.42177 0.42317 0.42656 0.42732 Eigenvalues --- 0.44062 0.44688 0.46103 0.46259 0.46503 Eigenvalues --- 0.46633 0.47072 0.47228 0.47563 0.47748 Eigenvalues --- 0.48118 0.48926 0.49728 0.52302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.31376461D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.43109 -1.18941 -0.97932 -0.08695 -0.02157 RFO-DIIS coefs: 0.93138 -0.08520 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05772072 RMS(Int)= 0.00172786 Iteration 2 RMS(Cart)= 0.00229254 RMS(Int)= 0.00045763 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00045763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46094 -0.00011 0.00241 -0.00029 0.00213 3.46307 R2 3.47787 -0.00074 0.00477 -0.00421 0.00056 3.47842 R3 3.53124 0.00070 0.00236 0.00414 0.00650 3.53774 R4 3.16641 0.00151 -0.00476 0.01047 0.00571 3.17212 R5 2.64473 -0.00011 0.00050 -0.00069 -0.00019 2.64455 R6 2.64038 0.00006 -0.00057 0.00080 0.00023 2.64061 R7 2.62685 -0.00002 -0.00014 0.00001 -0.00013 2.62672 R8 2.04543 0.00003 0.00004 0.00006 0.00010 2.04553 R9 2.62944 -0.00003 0.00022 -0.00027 -0.00005 2.62939 R10 2.04788 -0.00000 0.00009 -0.00006 0.00002 2.04791 R11 2.62770 0.00001 0.00013 -0.00019 -0.00007 2.62764 R12 2.04793 0.00001 -0.00002 0.00005 0.00003 2.04796 R13 2.62851 0.00003 -0.00018 0.00025 0.00007 2.62858 R14 2.04774 -0.00001 0.00001 0.00000 0.00001 2.04776 R15 2.04438 -0.00010 0.00034 -0.00071 -0.00037 2.04401 R16 2.64307 -0.00018 -0.00176 -0.00017 -0.00193 2.64113 R17 2.64019 -0.00007 0.00137 -0.00159 -0.00022 2.63997 R18 2.62872 0.00011 0.00091 0.00005 0.00096 2.62968 R19 2.04738 -0.00003 0.00082 -0.00166 -0.00084 2.04654 R20 2.62730 0.00024 -0.00095 0.00052 -0.00042 2.62688 R21 2.04784 0.00002 -0.00007 0.00008 0.00001 2.04785 R22 2.62982 -0.00010 0.00098 -0.00068 0.00031 2.63013 R23 2.04764 0.00002 0.00004 0.00002 0.00006 2.04770 R24 2.62662 0.00039 -0.00105 0.00079 -0.00026 2.62637 R25 2.04780 0.00003 0.00001 0.00006 0.00007 2.04786 R26 2.04602 0.00006 -0.00058 0.00093 0.00035 2.04637 R27 2.64304 -0.00027 0.00035 -0.00028 0.00007 2.64311 R28 2.63598 0.00009 0.00037 0.00023 0.00060 2.63657 R29 2.62810 0.00021 -0.00103 0.00104 0.00001 2.62811 R30 2.04807 0.00002 0.00050 -0.00057 -0.00007 2.04800 R31 2.63187 -0.00020 0.00085 -0.00095 -0.00009 2.63178 R32 2.04847 0.00001 0.00004 0.00002 0.00006 2.04853 R33 2.62816 0.00011 -0.00054 0.00027 -0.00026 2.62790 R34 2.04801 0.00001 -0.00001 0.00000 -0.00001 2.04800 R35 2.62958 0.00001 0.00057 -0.00019 0.00038 2.62996 R36 2.04820 0.00000 -0.00007 0.00002 -0.00005 2.04815 R37 2.05102 -0.00003 0.00000 -0.00013 -0.00013 2.05088 R38 2.85257 0.00052 -0.00352 0.00397 0.00045 2.85302 R39 2.04561 0.00081 0.00055 0.00187 0.00242 2.04803 R40 2.06715 0.00005 0.00146 -0.00024 0.00122 2.06836 R41 2.07921 -0.00006 0.00019 -0.00056 -0.00037 2.07884 R42 2.06890 0.00004 -0.00128 -0.00032 -0.00160 2.06730 A1 1.91120 0.00014 0.00753 -0.00565 0.00181 1.91301 A2 1.81874 -0.00021 -0.00369 -0.00172 -0.00535 1.81339 A3 1.89197 0.00011 -0.00585 0.00014 -0.00571 1.88626 A4 1.76999 0.00013 -0.00607 0.00816 0.00203 1.77202 A5 1.95502 -0.00047 -0.01267 0.00179 -0.01102 1.94399 A6 2.10602 0.00031 0.02173 -0.00332 0.01838 2.12440 A7 2.07155 -0.00028 0.00132 -0.00298 -0.00167 2.06989 A8 2.13599 0.00021 -0.00113 0.00309 0.00195 2.13793 A9 2.07561 0.00007 -0.00013 -0.00014 -0.00027 2.07534 A10 2.10225 0.00001 -0.00012 0.00030 0.00019 2.10244 A11 2.07710 -0.00004 -0.00128 -0.00026 -0.00154 2.07556 A12 2.10381 0.00004 0.00139 -0.00005 0.00134 2.10515 A13 2.09824 -0.00003 0.00023 -0.00011 0.00012 2.09836 A14 2.08807 0.00004 -0.00054 0.00049 -0.00005 2.08801 A15 2.09688 -0.00002 0.00031 -0.00037 -0.00007 2.09681 A16 2.08913 0.00003 -0.00038 0.00020 -0.00017 2.08895 A17 2.09767 -0.00006 0.00052 -0.00045 0.00007 2.09774 A18 2.09639 0.00002 -0.00015 0.00025 0.00010 2.09649 A19 2.09815 0.00000 0.00012 -0.00008 0.00005 2.09819 A20 2.09687 0.00001 0.00021 -0.00019 0.00003 2.09689 A21 2.08815 -0.00001 -0.00034 0.00025 -0.00008 2.08807 A22 2.10298 -0.00009 0.00027 -0.00018 0.00009 2.10306 A23 2.09772 0.00006 0.00021 0.00043 0.00064 2.09837 A24 2.08240 0.00002 -0.00047 -0.00025 -0.00073 2.08168 A25 2.09537 -0.00051 0.00642 0.00080 0.00728 2.10265 A26 2.11068 0.00032 -0.00679 -0.00096 -0.00771 2.10297 A27 2.07357 0.00021 -0.00002 0.00064 0.00064 2.07422 A28 2.10465 -0.00013 0.00039 -0.00083 -0.00045 2.10420 A29 2.09721 0.00003 -0.00013 0.00023 0.00011 2.09732 A30 2.08128 0.00010 -0.00027 0.00060 0.00033 2.08161 A31 2.09674 0.00005 -0.00015 0.00023 0.00007 2.09681 A32 2.08916 -0.00003 -0.00072 0.00033 -0.00039 2.08877 A33 2.09728 -0.00003 0.00087 -0.00055 0.00032 2.09760 A34 2.08887 0.00002 -0.00025 0.00038 0.00014 2.08901 A35 2.09722 -0.00002 0.00056 -0.00037 0.00019 2.09740 A36 2.09710 -0.00000 -0.00032 0.00000 -0.00032 2.09677 A37 2.09834 -0.00011 0.00036 -0.00098 -0.00062 2.09772 A38 2.09648 0.00001 -0.00018 0.00018 0.00000 2.09648 A39 2.08837 0.00010 -0.00018 0.00080 0.00061 2.08898 A40 2.10406 -0.00004 -0.00038 0.00061 0.00022 2.10428 A41 2.09607 -0.00010 0.00175 -0.00272 -0.00096 2.09510 A42 2.08305 0.00014 -0.00138 0.00211 0.00074 2.08379 A43 2.17127 -0.00026 0.00442 -0.00105 0.00342 2.17469 A44 2.03708 0.00029 -0.00381 0.00183 -0.00193 2.03515 A45 2.07483 -0.00003 -0.00075 -0.00078 -0.00150 2.07333 A46 2.10317 0.00005 0.00016 0.00046 0.00061 2.10377 A47 2.09622 0.00000 -0.00065 0.00084 0.00019 2.09642 A48 2.08378 -0.00005 0.00050 -0.00131 -0.00081 2.08298 A49 2.09593 0.00002 0.00043 0.00009 0.00051 2.09645 A50 2.09237 -0.00003 -0.00013 -0.00008 -0.00021 2.09216 A51 2.09488 0.00000 -0.00030 -0.00000 -0.00030 2.09458 A52 2.09153 -0.00006 -0.00003 -0.00045 -0.00048 2.09105 A53 2.09484 0.00002 -0.00055 0.00041 -0.00015 2.09469 A54 2.09679 0.00003 0.00059 0.00004 0.00063 2.09742 A55 2.09351 0.00002 -0.00062 0.00040 -0.00023 2.09328 A56 2.09657 -0.00005 0.00085 -0.00075 0.00010 2.09667 A57 2.09309 0.00003 -0.00022 0.00035 0.00012 2.09322 A58 2.10734 -0.00001 0.00081 0.00031 0.00110 2.10844 A59 2.07320 0.00010 0.00105 0.00045 0.00151 2.07471 A60 2.10261 -0.00009 -0.00184 -0.00079 -0.00262 2.09999 A61 2.17512 0.00053 -0.01461 0.01143 -0.00686 2.16826 A62 1.99594 -0.00037 0.00120 -0.00498 -0.00776 1.98819 A63 2.06661 -0.00013 -0.00474 -0.00262 -0.01113 2.05548 A64 1.91763 0.00001 0.00527 -0.00153 0.00373 1.92136 A65 2.00763 -0.00004 0.00191 -0.00142 0.00048 2.00811 A66 1.95476 0.00000 -0.00901 0.00420 -0.00481 1.94994 A67 1.85916 0.00001 0.00255 -0.00179 0.00074 1.85990 A68 1.85292 0.00004 -0.00172 0.00062 -0.00110 1.85182 A69 1.86296 -0.00001 0.00116 -0.00015 0.00100 1.86396 D1 -1.51571 0.00011 -0.01396 -0.00072 -0.01469 -1.53040 D2 1.61665 0.00010 -0.00918 -0.00462 -0.01380 1.60285 D3 2.88546 0.00001 -0.00825 -0.00699 -0.01522 2.87024 D4 -0.26536 -0.00001 -0.00347 -0.01089 -0.01433 -0.27969 D5 0.62187 -0.00031 -0.02870 -0.00194 -0.03065 0.59122 D6 -2.52896 -0.00033 -0.02392 -0.00583 -0.02976 -2.55872 D7 -2.88100 0.00024 0.07659 0.00470 0.08128 -2.79972 D8 0.35231 0.00011 0.07997 -0.00141 0.07855 0.43086 D9 -0.96637 0.00012 0.07232 0.00451 0.07684 -0.88952 D10 2.26695 -0.00002 0.07570 -0.00159 0.07412 2.34106 D11 1.30266 0.00031 0.08710 0.00718 0.09427 1.39693 D12 -1.74721 0.00017 0.09048 0.00107 0.09154 -1.65567 D13 1.43218 0.00006 -0.02369 0.00862 -0.01507 1.41711 D14 -1.71177 -0.00001 -0.02281 0.00366 -0.01917 -1.73094 D15 -0.55282 -0.00008 -0.02836 0.01232 -0.01599 -0.56880 D16 2.58642 -0.00015 -0.02748 0.00736 -0.02008 2.56633 D17 -2.72316 0.00024 -0.02016 0.00512 -0.01507 -2.73823 D18 0.41608 0.00017 -0.01929 0.00015 -0.01917 0.39690 D19 -2.95481 0.00018 -0.00332 0.00252 -0.00080 -2.95561 D20 0.51296 0.00015 0.09038 -0.00998 0.08027 0.59324 D21 -0.84412 0.00013 -0.00592 -0.00331 -0.00914 -0.85327 D22 2.62365 0.00011 0.08778 -0.01582 0.07193 2.69558 D23 1.23634 0.00013 -0.00901 0.00716 -0.00174 1.23460 D24 -1.57907 0.00011 0.08470 -0.00534 0.07933 -1.49974 D25 3.13789 0.00001 0.00328 -0.00239 0.00089 3.13877 D26 -0.01174 0.00002 0.00289 -0.00334 -0.00045 -0.01219 D27 0.00520 0.00002 -0.00133 0.00135 0.00002 0.00522 D28 3.13876 0.00003 -0.00173 0.00040 -0.00132 3.13744 D29 -3.13253 0.00001 -0.00382 0.00395 0.00012 -3.13241 D30 0.02291 0.00001 -0.00410 0.00411 -0.00000 0.02291 D31 -0.00019 -0.00000 0.00097 0.00003 0.00100 0.00082 D32 -3.12793 -0.00001 0.00069 0.00019 0.00088 -3.12705 D33 -0.00787 -0.00001 0.00043 -0.00075 -0.00033 -0.00820 D34 3.13553 -0.00000 0.00126 -0.00174 -0.00048 3.13505 D35 -3.14131 -0.00003 0.00083 0.00022 0.00105 -3.14026 D36 0.00210 -0.00002 0.00167 -0.00078 0.00089 0.00299 D37 0.00544 -0.00001 0.00086 -0.00125 -0.00039 0.00505 D38 -3.13866 0.00001 0.00063 -0.00061 0.00002 -3.13864 D39 -3.13797 -0.00002 0.00002 -0.00025 -0.00023 -3.13820 D40 0.00112 -0.00000 -0.00021 0.00039 0.00018 0.00130 D41 -0.00043 0.00002 -0.00122 0.00263 0.00141 0.00097 D42 3.13427 0.00001 -0.00112 0.00098 -0.00014 3.13412 D43 -3.13952 0.00001 -0.00099 0.00199 0.00100 -3.13852 D44 -0.00482 -0.00000 -0.00089 0.00034 -0.00055 -0.00537 D45 -0.00218 -0.00002 0.00030 -0.00203 -0.00173 -0.00391 D46 3.12568 -0.00001 0.00059 -0.00218 -0.00159 3.12409 D47 -3.13692 -0.00001 0.00020 -0.00038 -0.00019 -3.13710 D48 -0.00905 0.00000 0.00048 -0.00054 -0.00005 -0.00910 D49 -3.04156 -0.00011 0.00841 -0.01100 -0.00272 -3.04427 D50 0.11013 -0.00009 0.00857 -0.00982 -0.00134 0.10879 D51 0.01026 0.00003 0.00462 -0.00511 -0.00048 0.00978 D52 -3.12124 0.00006 0.00478 -0.00392 0.00089 -3.12035 D53 3.05530 0.00006 -0.00580 0.00911 0.00319 3.05849 D54 -0.09058 0.00011 -0.00746 0.01174 0.00418 -0.08640 D55 0.00431 -0.00004 -0.00293 0.00307 0.00015 0.00446 D56 -3.14158 0.00001 -0.00459 0.00570 0.00114 -3.14043 D57 -0.01487 -0.00001 -0.00276 0.00338 0.00060 -0.01427 D58 3.13236 0.00001 -0.00116 0.00078 -0.00038 3.13199 D59 3.11672 -0.00004 -0.00292 0.00220 -0.00076 3.11596 D60 -0.01923 -0.00002 -0.00132 -0.00040 -0.00174 -0.02097 D61 0.00479 0.00000 -0.00086 0.00047 -0.00038 0.00441 D62 -3.13348 0.00001 0.00176 -0.00291 -0.00113 -3.13461 D63 3.14072 -0.00001 -0.00248 0.00308 0.00060 3.14132 D64 0.00244 -0.00001 0.00015 -0.00029 -0.00015 0.00229 D65 0.00972 -0.00002 0.00255 -0.00250 0.00005 0.00977 D66 -3.13383 -0.00000 0.00188 -0.00267 -0.00080 -3.13464 D67 -3.13519 -0.00002 -0.00008 0.00087 0.00080 -3.13439 D68 0.00444 -0.00001 -0.00075 0.00070 -0.00005 0.00439 D69 -0.01432 0.00004 -0.00063 0.00071 0.00006 -0.01426 D70 3.13153 -0.00002 0.00102 -0.00189 -0.00092 3.13061 D71 3.12922 0.00002 0.00004 0.00087 0.00091 3.13013 D72 -0.00811 -0.00003 0.00168 -0.00173 -0.00007 -0.00818 D73 -3.13275 -0.00008 0.00157 -0.00769 -0.00618 -3.13893 D74 0.01363 -0.00005 0.00002 -0.00478 -0.00480 0.00883 D75 0.01124 -0.00001 0.00064 -0.00263 -0.00200 0.00924 D76 -3.12556 0.00002 -0.00091 0.00028 -0.00062 -3.12618 D77 3.13151 0.00006 -0.00045 0.00559 0.00507 3.13658 D78 -0.01897 0.00005 0.00179 0.00254 0.00427 -0.01470 D79 -0.01231 -0.00000 0.00030 0.00091 0.00123 -0.01108 D80 3.12040 -0.00002 0.00254 -0.00213 0.00043 3.12083 D81 -0.00415 0.00002 -0.00152 0.00324 0.00171 -0.00244 D82 3.14155 0.00002 -0.00110 0.00182 0.00072 -3.14091 D83 3.13268 -0.00001 0.00001 0.00036 0.00035 3.13303 D84 -0.00480 -0.00001 0.00043 -0.00106 -0.00064 -0.00544 D85 -0.00208 -0.00002 0.00144 -0.00209 -0.00064 -0.00272 D86 -3.13637 -0.00001 0.00105 -0.00176 -0.00071 -3.13707 D87 3.13540 -0.00001 0.00103 -0.00067 0.00035 3.13575 D88 0.00111 -0.00001 0.00063 -0.00034 0.00029 0.00139 D89 0.00105 0.00000 -0.00051 0.00038 -0.00012 0.00093 D90 -3.13370 0.00001 -0.00068 0.00084 0.00016 -3.13354 D91 3.13533 -0.00000 -0.00012 0.00005 -0.00006 3.13527 D92 0.00058 -0.00000 -0.00029 0.00051 0.00022 0.00080 D93 0.00625 0.00001 -0.00037 0.00020 -0.00018 0.00607 D94 -3.12631 0.00002 -0.00266 0.00329 0.00061 -3.12569 D95 3.14102 0.00000 -0.00019 -0.00026 -0.00045 3.14056 D96 0.00846 0.00002 -0.00248 0.00283 0.00034 0.00879 D97 2.80473 -0.00009 -0.07860 -0.01171 -0.09068 2.71405 D98 -1.38118 -0.00010 -0.07003 -0.01617 -0.08658 -1.46776 D99 0.74996 -0.00015 -0.07425 -0.01409 -0.08872 0.66124 D100 -0.67514 -0.00010 -0.17539 0.00101 -0.17400 -0.84914 D101 1.42213 -0.00011 -0.16682 -0.00345 -0.16989 1.25224 D102 -2.72992 -0.00016 -0.17104 -0.00137 -0.17204 -2.90195 Item Value Threshold Converged? Maximum Force 0.001507 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.277315 0.001800 NO RMS Displacement 0.057679 0.001200 NO Predicted change in Energy=-1.092208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.032211 -0.172095 0.013943 2 6 0 -0.118559 -0.058712 1.836784 3 6 0 1.021816 -0.276819 2.618059 4 6 0 0.952259 -0.197125 4.004031 5 6 0 -0.252541 0.110546 4.628391 6 6 0 -1.389690 0.332361 3.859535 7 6 0 -1.324854 0.246271 2.472731 8 1 0 -2.222337 0.405627 1.890421 9 1 0 -2.333354 0.565644 4.338414 10 1 0 -0.305495 0.175226 5.708897 11 1 0 1.842297 -0.374486 4.596306 12 1 0 1.955503 -0.516917 2.125843 13 6 0 0.525229 1.464957 -0.668094 14 6 0 0.316839 1.762378 -2.017716 15 6 0 0.791951 2.951843 -2.561683 16 6 0 1.465944 3.865800 -1.759967 17 6 0 1.667845 3.583191 -0.412196 18 6 0 1.208318 2.387827 0.127732 19 1 0 1.381454 2.176663 1.175628 20 1 0 2.186707 4.293620 0.220607 21 1 0 1.830471 4.795098 -2.181515 22 1 0 0.630103 3.163867 -3.612019 23 1 0 -0.227218 1.071303 -2.649595 24 6 0 -1.739362 -0.305240 -0.576421 25 6 0 -2.607215 0.780030 -0.735520 26 6 0 -3.910992 0.583302 -1.177793 27 6 0 -4.363593 -0.701023 -1.469711 28 6 0 -3.506994 -1.786338 -1.320817 29 6 0 -2.202212 -1.585939 -0.880075 30 1 0 -1.523926 -2.426702 -0.775758 31 1 0 -3.851464 -2.787253 -1.553649 32 1 0 -5.378604 -0.852004 -1.818261 33 1 0 -4.574280 1.432276 -1.297895 34 1 0 -2.265636 1.785636 -0.519624 35 6 0 1.172090 -1.351815 -0.341973 36 6 0 1.749666 -1.587429 -1.716838 37 1 0 2.731173 -2.064938 -1.635447 38 1 0 1.142718 -2.228062 -2.373624 39 1 0 1.912701 -0.648415 -2.253904 40 1 0 1.181742 -2.178891 0.358324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832577 0.000000 3 C 2.787778 1.399434 0.000000 4 C 4.094865 2.421315 1.390002 0.000000 5 C 4.631857 2.799940 2.411529 1.391413 0.000000 6 C 4.130963 2.420792 2.779878 2.405402 1.390485 7 C 2.839418 1.397352 2.408652 2.779698 2.411461 8 H 2.989635 2.155079 3.394071 3.861180 3.385800 9 H 4.984095 3.399013 3.863487 3.389525 2.149647 10 H 5.715521 3.883675 3.394021 2.151083 1.083735 11 H 4.931068 3.399946 2.143873 1.083705 2.150496 12 H 2.877165 2.143652 1.082449 2.153220 3.395867 13 C 1.840702 3.001741 3.752224 4.977311 5.521966 14 C 2.819723 4.285221 5.113290 6.364342 6.871934 15 C 4.119472 5.407309 6.107932 7.283564 7.801352 16 C 4.637558 5.554193 6.043645 7.070707 7.606985 17 C 4.118139 4.638168 4.949695 5.857125 6.415190 18 C 2.819464 3.266040 3.651965 4.666180 5.251290 19 H 2.947310 2.772015 2.868714 3.717383 4.342850 20 H 4.962578 5.183539 5.290904 6.000413 6.548022 21 H 5.720733 6.595826 7.029522 7.997158 8.524012 22 H 4.963237 6.374556 7.127807 8.330922 8.832111 23 H 2.950894 4.627779 5.579041 6.875377 7.341169 24 C 1.872092 2.917421 4.222514 5.313855 5.428958 25 C 2.904274 3.676091 5.053048 6.007331 5.896121 26 C 4.188043 4.886963 6.283382 7.149235 6.878919 27 C 4.669484 5.419021 6.774396 7.646832 7.399070 28 C 4.112582 4.943342 6.188983 7.124923 7.041499 29 C 2.791212 3.749047 4.934075 5.977790 6.084610 30 H 2.851042 3.795763 4.756133 5.826567 6.104005 31 H 4.937542 5.733634 6.888707 7.789243 7.717973 32 H 5.752926 6.454204 7.808787 8.625994 8.292307 33 H 5.051205 5.648248 7.040738 7.829942 7.452869 34 H 3.065535 3.682963 4.990603 5.894882 5.775858 35 C 1.678613 2.843391 3.152775 4.502153 5.373322 36 C 2.819295 4.295983 4.586807 5.941139 6.866868 37 H 3.686155 4.919584 4.920527 6.201368 7.271241 38 H 3.340764 4.901473 5.360865 6.695929 7.512926 39 H 2.984335 4.605160 4.966668 6.347272 7.254673 40 H 2.338215 2.893404 2.958015 4.155867 5.052935 6 7 8 9 10 6 C 0.000000 7 C 1.390985 0.000000 8 H 2.139176 1.081644 0.000000 9 H 1.083627 2.144724 2.455728 0.000000 10 H 2.149491 3.393658 4.278800 2.478480 0.000000 11 H 3.389426 3.863387 4.944860 4.287938 2.480535 12 H 3.862290 3.385784 4.284957 4.945878 4.292954 13 C 5.044712 3.843539 3.900936 5.834842 6.558928 14 C 6.284845 5.015761 4.854042 6.989713 7.912453 15 C 7.270027 6.094778 5.948982 7.941840 8.792980 16 C 7.226246 6.229388 6.237110 7.906702 8.517174 17 C 6.177710 5.330487 5.525620 6.905322 7.278467 18 C 4.990084 4.062296 4.336540 5.796002 6.191659 19 H 4.275985 3.568332 4.078579 5.137937 5.234699 20 H 6.459411 5.812414 6.111009 7.161361 7.300245 21 H 8.171887 7.232559 7.230033 8.816756 9.389578 22 H 8.241426 7.025554 6.783889 8.873681 9.832945 23 H 6.653281 5.303179 5.003536 7.315994 8.406751 24 C 4.495166 3.126230 2.612261 5.026616 6.464678 25 C 4.774652 3.496030 2.680276 5.085840 6.869805 26 C 5.638670 4.486426 3.506717 5.737403 7.784127 27 C 6.189737 5.066966 4.135232 6.281770 8.292671 28 C 5.983971 4.825375 4.094766 6.239883 7.969581 29 C 5.177255 3.920212 3.412095 5.646161 7.079110 30 H 5.395961 4.211544 3.952009 5.980306 7.092628 31 H 6.715272 5.638950 4.970931 6.947156 8.607831 32 H 7.039284 6.004308 5.029710 7.013410 9.135084 33 H 6.160398 5.116932 4.092799 6.127053 8.300472 34 H 4.696416 3.494124 2.777520 5.009341 6.725329 35 C 5.201138 4.087930 4.426547 6.153926 6.413123 36 C 6.681099 5.510682 5.723757 7.613990 7.903935 37 H 7.274846 6.218535 6.562979 8.261744 8.257063 38 H 7.198689 5.974814 6.036720 8.058494 8.555716 39 H 7.017254 5.798561 5.948527 7.934834 8.306924 40 H 5.017681 4.078621 4.540353 5.977415 6.031780 11 12 13 14 15 11 H 0.000000 12 H 2.477154 0.000000 13 C 5.729933 3.712088 0.000000 14 C 7.116074 5.004947 1.397628 0.000000 15 C 7.962695 5.946348 2.422323 1.391567 0.000000 16 C 7.650090 5.877703 2.800210 2.410655 1.390083 17 C 6.385823 4.830660 2.420324 2.778177 2.405428 18 C 5.291546 3.603925 1.397011 2.406007 2.779286 19 H 4.292060 2.913385 2.153825 3.391532 3.862113 20 H 6.407541 5.179252 3.398769 3.861824 3.389225 21 H 8.524295 6.840064 3.883805 3.393420 2.149567 22 H 9.020308 6.944632 3.400586 2.145718 1.083676 23 H 7.673088 5.485574 2.155802 1.082983 2.140763 24 C 6.292074 4.582475 2.875826 3.252744 4.577926 25 C 7.039847 5.539663 3.207160 3.340528 4.427863 26 C 8.207187 6.822042 4.551611 4.468808 5.444522 27 C 8.684254 7.272749 5.406907 5.317434 6.412135 28 C 8.100654 6.582535 5.220707 5.263150 6.516981 29 C 6.914942 5.240701 4.097784 4.341782 5.690719 30 H 6.663492 4.916604 4.399505 4.741231 6.122219 31 H 8.721371 7.239748 6.166112 6.187831 7.450816 32 H 9.670373 8.334109 6.445653 6.269996 7.286816 33 H 8.898228 7.626231 5.138356 4.954811 5.718626 34 H 6.907531 5.488011 2.813149 2.985632 3.857316 35 C 5.078479 2.720461 2.908435 3.638375 4.857272 36 C 6.429277 3.994316 3.451980 3.655780 4.715503 37 H 6.517859 4.140693 4.273420 4.541309 5.457709 38 H 7.246040 4.881992 4.114428 4.090521 5.195173 39 H 6.856047 4.381930 2.984328 2.900774 3.783209 40 H 4.653246 2.546563 3.842157 4.682652 5.916317 16 17 18 19 20 16 C 0.000000 17 C 1.391803 0.000000 18 C 2.411261 1.389814 0.000000 19 H 3.387926 2.140450 1.082891 0.000000 20 H 2.150628 1.083683 2.144276 2.458049 0.000000 21 H 1.083595 2.150734 3.393324 4.281148 2.479632 22 H 2.149753 3.389927 3.862940 4.945773 4.288167 23 H 3.386361 3.860931 3.392277 4.294412 4.944534 24 C 5.391877 5.172613 4.054290 4.355344 6.099081 25 C 5.211726 5.122342 4.229481 4.638163 6.020065 26 C 6.326544 6.380352 5.582834 6.007277 7.273508 27 C 7.411047 7.473357 6.568030 6.948703 8.408928 28 C 7.541195 7.512415 6.461897 6.770121 8.471134 29 C 6.629557 6.474268 5.332748 5.588001 7.419119 30 H 7.035877 6.814572 5.609023 5.782743 7.741077 31 H 8.519419 8.505776 7.430336 7.711864 9.473450 32 H 8.313177 8.443957 7.594138 7.989655 9.373813 33 H 6.528388 6.661457 6.031909 6.491779 7.496938 34 H 4.448620 4.326086 3.584698 4.040798 5.163457 35 C 5.414846 4.960341 3.769199 3.846701 5.763409 36 C 5.460774 5.333300 4.415671 4.761337 6.207369 37 H 6.065473 5.876084 5.025436 5.264510 6.646250 38 H 6.133205 6.155779 5.250478 5.661784 7.095935 39 H 4.563081 4.621508 3.922641 4.474929 5.533715 40 H 6.411412 5.833659 4.572613 4.436070 6.551513 21 22 23 24 25 21 H 0.000000 22 H 2.479544 0.000000 23 H 4.280167 2.457658 0.000000 24 C 6.429113 5.183042 2.911958 0.000000 25 C 6.156681 4.943394 3.068046 1.398675 0.000000 26 C 7.191042 5.762492 3.996816 2.422216 1.390734 27 C 8.311465 6.668123 4.652190 2.800214 2.411933 28 C 8.517314 6.846145 4.548483 2.423282 2.781801 29 C 7.659890 6.168159 3.754030 1.395215 2.404732 30 H 8.085947 6.628626 4.174776 2.141669 3.385006 31 H 9.495822 7.728981 5.405988 3.402401 3.865617 32 H 9.164741 7.446432 5.561206 3.883966 3.393591 33 H 7.287674 5.953081 4.566655 3.402388 2.147332 34 H 5.347601 4.455079 3.033512 2.156839 1.083757 35 C 6.449955 5.601637 3.626939 3.102715 4.356925 36 C 6.399930 5.236405 3.441941 3.888171 5.054726 37 H 6.940429 5.971744 4.429061 4.919731 6.115725 38 H 7.059369 5.556014 3.583112 3.903020 5.078779 39 H 5.444616 4.245354 2.773672 4.033520 4.977508 40 H 7.450380 6.679296 4.647204 3.594046 4.930305 26 27 28 29 30 26 C 0.000000 27 C 1.392679 0.000000 28 C 2.408083 1.390626 0.000000 29 C 2.777440 2.408800 1.391715 0.000000 30 H 3.862621 3.394591 2.153999 1.085281 0.000000 31 H 3.391969 2.149808 1.083836 2.148695 2.480432 32 H 2.150393 1.083757 2.150198 3.392392 4.292438 33 H 1.084035 2.150552 3.391032 3.861464 4.946614 34 H 2.141492 3.389330 3.865472 3.391381 4.284802 35 C 5.502817 5.686749 4.800081 3.424950 2.934631 36 C 6.086517 6.182130 5.275308 4.039494 3.508051 37 H 7.165262 7.226579 6.252306 5.013812 4.356123 38 H 5.905401 5.785185 4.787833 3.719081 3.115064 39 H 6.049012 6.325314 5.615925 4.438340 4.142177 40 H 5.993772 6.023002 4.995784 3.651899 2.944180 31 32 33 34 35 31 H 0.000000 32 H 2.479387 0.000000 33 H 4.288623 2.477025 0.000000 34 H 4.949279 4.281842 2.461789 0.000000 35 C 5.363277 6.733560 6.456448 4.657587 0.000000 36 C 5.730521 7.166824 7.020428 5.378990 1.509755 37 H 6.622653 8.202018 8.106422 6.406253 2.147640 38 H 5.091847 6.688019 6.873087 5.582469 2.212754 39 H 6.187938 7.307145 6.879255 5.137201 2.167662 40 H 5.418386 7.038202 6.993953 5.326601 1.083773 36 37 38 39 40 36 C 0.000000 37 H 1.094530 0.000000 38 H 1.100075 1.759177 0.000000 39 H 1.093968 1.748977 1.761389 0.000000 40 H 2.231292 2.527617 2.732670 3.114546 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.060344 0.061497 0.767803 2 6 0 -1.776893 0.014423 0.127818 3 6 0 -2.736820 0.840116 0.723794 4 6 0 -4.049613 0.837915 0.266985 5 6 0 -4.420064 0.019968 -0.795915 6 6 0 -3.471786 -0.800879 -1.396273 7 6 0 -2.158917 -0.806187 -0.936724 8 1 0 -1.437574 -1.462688 -1.404296 9 1 0 -3.753793 -1.445951 -2.220046 10 1 0 -5.443146 0.020740 -1.153385 11 1 0 -4.783449 1.478205 0.742307 12 1 0 -2.442015 1.473006 1.550980 13 6 0 0.884289 1.385237 -0.094498 14 6 0 2.281828 1.370227 -0.099548 15 6 0 2.998813 2.428293 -0.649900 16 6 0 2.328115 3.505812 -1.216863 17 6 0 0.936462 3.523782 -1.226697 18 6 0 0.219951 2.475248 -0.662100 19 1 0 -0.862448 2.507395 -0.667764 20 1 0 0.406519 4.357257 -1.672621 21 1 0 2.885875 4.326968 -1.651357 22 1 0 4.082195 2.405942 -0.638137 23 1 0 2.818540 0.526828 0.316949 24 6 0 0.726465 -1.482164 0.058737 25 6 0 1.234631 -1.589857 -1.239901 26 6 0 1.799888 -2.781536 -1.680953 27 6 0 1.867234 -3.880681 -0.828368 28 6 0 1.370478 -3.782390 0.466781 29 6 0 0.807354 -2.587826 0.905846 30 1 0 0.431156 -2.499614 1.920010 31 1 0 1.426974 -4.632204 1.137099 32 1 0 2.311859 -4.807230 -1.172383 33 1 0 2.191044 -2.852850 -2.689438 34 1 0 1.195917 -0.739921 -1.911197 35 6 0 -0.128729 0.336995 2.422241 36 6 0 1.069414 0.671421 3.277795 37 1 0 0.751907 1.214534 4.173459 38 1 0 1.649792 -0.195758 3.626117 39 1 0 1.768786 1.330633 2.755221 40 1 0 -0.985574 -0.115254 2.907887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975949 0.2864886 0.2000510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.7018158641 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.22D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.57D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999845 0.003093 0.001667 -0.017260 Ang= 2.02 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11141584 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0036 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 15 -0.000154598 0.001686606 0.000482646 2 6 -0.000255271 0.000024598 0.000033963 3 6 -0.000056635 -0.000117734 -0.000065524 4 6 0.000000954 -0.000002404 0.000141362 5 6 0.000077013 0.000054340 -0.000039709 6 6 -0.000037265 -0.000070098 -0.000068182 7 6 -0.000030567 0.000200782 0.000069298 8 1 0.000021592 -0.000031959 0.000019936 9 1 0.000009887 0.000025551 -0.000006514 10 1 0.000030930 -0.000008095 0.000014022 11 1 -0.000015933 -0.000011700 0.000036088 12 1 -0.000016917 0.000026177 -0.000009857 13 6 0.000376385 -0.000762426 0.000568074 14 6 -0.000345647 -0.000010369 -0.000056220 15 6 -0.000010126 -0.000145781 -0.000121401 16 6 0.000043598 0.000041465 0.000212757 17 6 0.000143271 0.000228542 -0.000172218 18 6 -0.000064239 -0.000073268 0.000197903 19 1 0.000036524 -0.000101359 -0.000103761 20 1 -0.000016020 0.000000975 -0.000015048 21 1 -0.000051148 0.000018531 -0.000028349 22 1 0.000024935 0.000023849 -0.000005627 23 1 0.000066966 -0.000217552 -0.000115947 24 6 -0.000430095 -0.000562752 -0.000067535 25 6 0.000476209 -0.000026693 0.000034191 26 6 -0.000283596 -0.000175092 -0.000040832 27 6 -0.000055619 0.000262947 -0.000017609 28 6 0.000203067 0.000004348 0.000093971 29 6 -0.000007189 0.000027481 -0.000047318 30 1 -0.000004992 0.000009960 -0.000009629 31 1 -0.000019378 -0.000006623 0.000029299 32 1 0.000009472 -0.000032469 -0.000008300 33 1 0.000030919 0.000026264 0.000000979 34 1 -0.000033309 0.000053426 0.000034232 35 6 -0.000703688 -0.000175082 -0.001398796 36 6 0.001065960 0.000095130 -0.000362871 37 1 0.000064513 -0.000150019 0.000001775 38 1 -0.000084294 0.000153499 0.000232326 39 1 -0.000123905 0.000182351 -0.000270475 40 1 0.000118234 -0.000465348 0.000828897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686606 RMS 0.000298250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000964491 RMS 0.000174569 Search for a local minimum. Step number 14 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.05D-04 DEPred=-1.09D-04 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 1.8647D+00 1.2640D+00 Trust test= 9.58D-01 RLast= 4.21D-01 DXMaxT set to 1.26D+00 ITU= 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00292 0.00614 0.00805 0.01030 Eigenvalues --- 0.01141 0.01644 0.01730 0.01754 0.02113 Eigenvalues --- 0.02120 0.02158 0.02176 0.02181 0.02188 Eigenvalues --- 0.02194 0.02200 0.02204 0.02211 0.02214 Eigenvalues --- 0.02219 0.02222 0.02224 0.02227 0.02234 Eigenvalues --- 0.02296 0.02330 0.02360 0.02371 0.02384 Eigenvalues --- 0.02398 0.02404 0.02480 0.05889 0.06407 Eigenvalues --- 0.06491 0.07055 0.08077 0.12476 0.15105 Eigenvalues --- 0.15912 0.15944 0.15975 0.15989 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16019 Eigenvalues --- 0.16030 0.16102 0.16538 0.18377 0.19737 Eigenvalues --- 0.21994 0.21999 0.22001 0.22007 0.22036 Eigenvalues --- 0.22105 0.23319 0.23399 0.23610 0.24087 Eigenvalues --- 0.24724 0.25191 0.25416 0.26226 0.27457 Eigenvalues --- 0.28361 0.31793 0.34685 0.34895 0.34968 Eigenvalues --- 0.35565 0.35589 0.35640 0.35645 0.35669 Eigenvalues --- 0.35672 0.35674 0.35686 0.35721 0.35753 Eigenvalues --- 0.35781 0.35800 0.35808 0.35885 0.36017 Eigenvalues --- 0.37879 0.42188 0.42328 0.42599 0.42722 Eigenvalues --- 0.43866 0.44550 0.46043 0.46248 0.46501 Eigenvalues --- 0.46588 0.47058 0.47177 0.47558 0.47742 Eigenvalues --- 0.48074 0.48900 0.49677 0.51955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.96499811D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34571 -1.03939 -0.27624 0.95464 -0.70428 RFO-DIIS coefs: 0.03555 0.56121 0.12281 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02757386 RMS(Int)= 0.00059962 Iteration 2 RMS(Cart)= 0.00059747 RMS(Int)= 0.00043731 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00043731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46307 0.00015 -0.00203 0.00214 0.00011 3.46318 R2 3.47842 -0.00096 -0.00502 0.00027 -0.00475 3.47367 R3 3.53774 0.00014 0.00187 -0.00049 0.00138 3.53912 R4 3.17212 0.00069 0.00323 -0.00278 0.00045 3.17257 R5 2.64455 0.00001 -0.00046 0.00030 -0.00016 2.64439 R6 2.64061 0.00005 0.00025 -0.00008 0.00017 2.64078 R7 2.62672 0.00011 -0.00003 0.00025 0.00022 2.62694 R8 2.04553 -0.00002 0.00008 -0.00012 -0.00003 2.04550 R9 2.62939 -0.00008 -0.00001 -0.00020 -0.00020 2.62919 R10 2.04791 0.00001 -0.00007 0.00006 -0.00001 2.04790 R11 2.62764 0.00005 -0.00005 0.00010 0.00005 2.62769 R12 2.04796 0.00001 0.00003 0.00001 0.00004 2.04801 R13 2.62858 -0.00004 0.00012 -0.00013 -0.00002 2.62857 R14 2.04776 -0.00001 -0.00005 0.00003 -0.00002 2.04774 R15 2.04401 -0.00003 -0.00018 -0.00005 -0.00022 2.04379 R16 2.64113 0.00011 0.00071 0.00038 0.00107 2.64221 R17 2.63997 -0.00000 -0.00091 0.00048 -0.00045 2.63952 R18 2.62968 -0.00001 -0.00062 0.00028 -0.00035 2.62933 R19 2.04654 0.00017 -0.00003 0.00007 0.00004 2.04659 R20 2.62688 0.00018 0.00080 0.00002 0.00084 2.62771 R21 2.04785 0.00001 0.00006 -0.00001 0.00005 2.04790 R22 2.63013 -0.00002 -0.00079 0.00037 -0.00040 2.62972 R23 2.04770 0.00001 -0.00001 0.00005 0.00004 2.04774 R24 2.62637 0.00025 0.00101 0.00006 0.00107 2.62743 R25 2.04786 -0.00002 0.00006 -0.00009 -0.00003 2.04783 R26 2.04637 -0.00007 0.00035 -0.00036 -0.00001 2.04635 R27 2.64311 -0.00016 -0.00100 0.00022 -0.00079 2.64233 R28 2.63657 -0.00014 -0.00005 -0.00045 -0.00051 2.63607 R29 2.62811 0.00018 0.00090 0.00001 0.00091 2.62902 R30 2.04800 0.00005 -0.00016 0.00027 0.00010 2.04811 R31 2.63178 -0.00015 -0.00078 0.00007 -0.00071 2.63107 R32 2.04853 0.00000 -0.00001 0.00002 0.00001 2.04854 R33 2.62790 0.00015 0.00060 0.00015 0.00077 2.62867 R34 2.04800 -0.00000 0.00002 -0.00001 0.00001 2.04802 R35 2.62996 -0.00011 -0.00036 -0.00020 -0.00056 2.62940 R36 2.04815 0.00001 0.00004 -0.00001 0.00003 2.04819 R37 2.05088 -0.00001 -0.00004 0.00007 0.00003 2.05092 R38 2.85302 0.00067 0.00137 0.00085 0.00223 2.85525 R39 2.04803 0.00089 0.00089 0.00077 0.00166 2.04970 R40 2.06836 0.00012 -0.00079 0.00053 -0.00026 2.06810 R41 2.07884 -0.00018 -0.00043 -0.00035 -0.00077 2.07807 R42 2.06730 0.00027 0.00120 0.00002 0.00122 2.06852 A1 1.91301 0.00010 -0.00137 -0.00016 -0.00145 1.91156 A2 1.81339 -0.00031 0.00058 -0.00039 0.00015 1.81354 A3 1.88626 0.00051 0.00559 -0.00046 0.00513 1.89139 A4 1.77202 0.00041 0.00288 -0.00062 0.00229 1.77430 A5 1.94399 -0.00056 0.00169 0.00084 0.00264 1.94663 A6 2.12440 -0.00013 -0.00959 0.00068 -0.00892 2.11548 A7 2.06989 -0.00003 -0.00017 -0.00022 -0.00039 2.06950 A8 2.13793 0.00007 -0.00051 0.00100 0.00049 2.13842 A9 2.07534 -0.00004 0.00063 -0.00077 -0.00014 2.07520 A10 2.10244 0.00004 -0.00014 0.00047 0.00033 2.10277 A11 2.07556 -0.00004 0.00068 -0.00045 0.00022 2.07578 A12 2.10515 -0.00000 -0.00053 -0.00002 -0.00055 2.10461 A13 2.09836 -0.00004 -0.00029 -0.00004 -0.00033 2.09803 A14 2.08801 0.00006 0.00048 0.00006 0.00054 2.08856 A15 2.09681 -0.00002 -0.00020 -0.00002 -0.00022 2.09659 A16 2.08895 0.00002 0.00043 -0.00029 0.00014 2.08909 A17 2.09774 -0.00004 -0.00058 0.00019 -0.00039 2.09735 A18 2.09649 0.00002 0.00015 0.00009 0.00025 2.09674 A19 2.09819 0.00002 -0.00008 0.00017 0.00010 2.09829 A20 2.09689 -0.00001 0.00003 -0.00008 -0.00005 2.09684 A21 2.08807 -0.00002 0.00005 -0.00009 -0.00004 2.08803 A22 2.10306 -0.00000 -0.00056 0.00045 -0.00011 2.10295 A23 2.09837 0.00000 0.00002 -0.00008 -0.00006 2.09830 A24 2.08168 0.00000 0.00055 -0.00038 0.00017 2.08184 A25 2.10265 -0.00062 -0.00713 0.00271 -0.00428 2.09836 A26 2.10297 0.00045 0.00629 -0.00245 0.00398 2.10695 A27 2.07422 0.00017 0.00097 -0.00041 0.00063 2.07484 A28 2.10420 -0.00009 -0.00086 0.00039 -0.00051 2.10369 A29 2.09732 0.00001 0.00040 -0.00026 0.00015 2.09747 A30 2.08161 0.00008 0.00045 -0.00008 0.00039 2.08200 A31 2.09681 -0.00002 0.00021 -0.00019 0.00001 2.09682 A32 2.08877 0.00004 0.00025 0.00025 0.00051 2.08928 A33 2.09760 -0.00002 -0.00046 -0.00006 -0.00052 2.09708 A34 2.08901 0.00009 0.00035 0.00001 0.00038 2.08938 A35 2.09740 -0.00008 -0.00050 -0.00009 -0.00060 2.09680 A36 2.09677 -0.00000 0.00015 0.00008 0.00023 2.09700 A37 2.09772 -0.00004 -0.00031 0.00012 -0.00019 2.09753 A38 2.09648 0.00001 0.00008 0.00001 0.00009 2.09657 A39 2.08898 0.00003 0.00023 -0.00013 0.00010 2.08908 A40 2.10428 -0.00011 -0.00036 0.00008 -0.00031 2.10398 A41 2.09510 -0.00003 -0.00087 0.00008 -0.00077 2.09434 A42 2.08379 0.00014 0.00122 -0.00016 0.00108 2.08487 A43 2.17469 -0.00034 -0.00347 0.00098 -0.00242 2.17227 A44 2.03515 0.00021 0.00259 -0.00124 0.00141 2.03656 A45 2.07333 0.00013 0.00072 0.00025 0.00099 2.07432 A46 2.10377 -0.00003 -0.00020 -0.00007 -0.00029 2.10348 A47 2.09642 0.00005 0.00043 0.00032 0.00076 2.09717 A48 2.08298 -0.00003 -0.00023 -0.00024 -0.00046 2.08252 A49 2.09645 -0.00005 -0.00016 -0.00015 -0.00031 2.09614 A50 2.09216 -0.00001 -0.00011 -0.00013 -0.00024 2.09192 A51 2.09458 0.00006 0.00027 0.00028 0.00054 2.09512 A52 2.09105 -0.00003 -0.00002 -0.00005 -0.00007 2.09098 A53 2.09469 0.00005 0.00025 0.00017 0.00042 2.09511 A54 2.09742 -0.00002 -0.00023 -0.00012 -0.00035 2.09707 A55 2.09328 0.00006 0.00027 0.00021 0.00047 2.09375 A56 2.09667 -0.00004 -0.00060 0.00017 -0.00043 2.09624 A57 2.09322 -0.00002 0.00033 -0.00038 -0.00004 2.09317 A58 2.10844 -0.00008 -0.00060 -0.00021 -0.00082 2.10762 A59 2.07471 0.00004 -0.00013 -0.00010 -0.00022 2.07449 A60 2.09999 0.00004 0.00070 0.00034 0.00105 2.10103 A61 2.16826 0.00040 0.00893 0.00099 0.01350 2.18176 A62 1.98819 -0.00037 -0.00102 -0.00060 0.00215 1.99033 A63 2.05548 0.00009 0.00384 0.00002 0.00749 2.06297 A64 1.92136 0.00010 -0.00278 0.00105 -0.00173 1.91963 A65 2.00811 -0.00040 -0.00195 -0.00254 -0.00447 2.00364 A66 1.94994 0.00018 0.00434 0.00160 0.00593 1.95587 A67 1.85990 0.00010 -0.00103 0.00027 -0.00072 1.85918 A68 1.85182 0.00007 0.00232 0.00018 0.00248 1.85430 A69 1.86396 -0.00002 -0.00081 -0.00044 -0.00124 1.86273 D1 -1.53040 0.00015 0.00125 -0.00390 -0.00264 -1.53304 D2 1.60285 0.00013 -0.00328 -0.00361 -0.00687 1.59598 D3 2.87024 -0.00021 -0.00175 -0.00297 -0.00473 2.86551 D4 -0.27969 -0.00024 -0.00628 -0.00268 -0.00897 -0.28866 D5 0.59122 -0.00016 0.00616 -0.00326 0.00289 0.59411 D6 -2.55872 -0.00019 0.00163 -0.00297 -0.00134 -2.56005 D7 -2.79972 0.00018 -0.03352 -0.00031 -0.03382 -2.83355 D8 0.43086 0.00016 -0.03988 0.00163 -0.03822 0.39264 D9 -0.88952 0.00005 -0.03202 -0.00108 -0.03313 -0.92265 D10 2.34106 0.00003 -0.03838 0.00085 -0.03753 2.30353 D11 1.39693 -0.00016 -0.04077 -0.00016 -0.04095 1.35598 D12 -1.65567 -0.00018 -0.04713 0.00178 -0.04535 -1.70102 D13 1.41711 -0.00005 0.01118 0.00250 0.01369 1.43080 D14 -1.73094 -0.00005 0.01003 0.00141 0.01146 -1.71948 D15 -0.56880 -0.00020 0.01139 0.00302 0.01438 -0.55442 D16 2.56633 -0.00020 0.01024 0.00194 0.01215 2.57849 D17 -2.73823 0.00028 0.01276 0.00198 0.01475 -2.72348 D18 0.39690 0.00028 0.01161 0.00090 0.01252 0.40943 D19 -2.95561 0.00022 0.02972 -0.00001 0.02973 -2.92589 D20 0.59324 -0.00012 -0.04048 -0.00108 -0.04145 0.55179 D21 -0.85327 0.00033 0.03298 0.00001 0.03289 -0.82037 D22 2.69558 -0.00002 -0.03723 -0.00107 -0.03828 2.65730 D23 1.23460 0.00029 0.03107 0.00046 0.03145 1.26605 D24 -1.49974 -0.00006 -0.03913 -0.00062 -0.03972 -1.53946 D25 3.13877 -0.00003 -0.00293 -0.00130 -0.00421 3.13457 D26 -0.01219 -0.00001 -0.00127 -0.00131 -0.00257 -0.01476 D27 0.00522 -0.00001 0.00146 -0.00160 -0.00014 0.00508 D28 3.13744 0.00001 0.00312 -0.00161 0.00150 3.13894 D29 -3.13241 0.00003 0.00372 0.00069 0.00443 -3.12798 D30 0.02291 0.00003 0.00302 0.00183 0.00486 0.02777 D31 0.00082 0.00000 -0.00081 0.00099 0.00018 0.00100 D32 -3.12705 0.00001 -0.00151 0.00213 0.00062 -3.12643 D33 -0.00820 -0.00001 -0.00053 -0.00002 -0.00055 -0.00874 D34 3.13505 0.00000 -0.00049 0.00047 -0.00002 3.13503 D35 -3.14026 -0.00002 -0.00221 -0.00001 -0.00222 3.14071 D36 0.00299 -0.00002 -0.00217 0.00048 -0.00169 0.00130 D37 0.00505 0.00002 -0.00106 0.00225 0.00119 0.00624 D38 -3.13864 0.00001 -0.00013 0.00031 0.00017 -3.13846 D39 -3.13820 0.00001 -0.00110 0.00176 0.00066 -3.13754 D40 0.00130 -0.00000 -0.00018 -0.00018 -0.00035 0.00094 D41 0.00097 -0.00002 0.00171 -0.00285 -0.00114 -0.00017 D42 3.13412 0.00000 0.00136 -0.00124 0.00012 3.13424 D43 -3.13852 -0.00001 0.00079 -0.00092 -0.00013 -3.13865 D44 -0.00537 0.00002 0.00043 0.00070 0.00113 -0.00424 D45 -0.00391 0.00001 -0.00078 0.00123 0.00046 -0.00345 D46 3.12409 0.00001 -0.00009 0.00011 0.00003 3.12412 D47 -3.13710 -0.00001 -0.00042 -0.00037 -0.00080 -3.13790 D48 -0.00910 -0.00002 0.00027 -0.00149 -0.00123 -0.01033 D49 -3.04427 -0.00005 -0.00718 0.00135 -0.00584 -3.05011 D50 0.10879 -0.00013 -0.00612 -0.00418 -0.01031 0.09848 D51 0.00978 -0.00001 -0.00068 -0.00066 -0.00134 0.00843 D52 -3.12035 -0.00009 0.00037 -0.00619 -0.00581 -3.12616 D53 3.05849 0.00002 0.00541 -0.00021 0.00520 3.06369 D54 -0.08640 0.00004 0.00763 -0.00011 0.00752 -0.07889 D55 0.00446 0.00003 -0.00041 0.00153 0.00111 0.00557 D56 -3.14043 0.00006 0.00180 0.00164 0.00343 -3.13701 D57 -0.01427 -0.00003 0.00053 -0.00097 -0.00044 -0.01471 D58 3.13199 -0.00002 0.00089 -0.00136 -0.00048 3.13151 D59 3.11596 0.00005 -0.00052 0.00451 0.00399 3.11995 D60 -0.02097 0.00006 -0.00016 0.00412 0.00395 -0.01702 D61 0.00441 0.00006 0.00074 0.00173 0.00247 0.00688 D62 -3.13461 0.00004 -0.00015 0.00128 0.00113 -3.13348 D63 3.14132 0.00004 0.00038 0.00213 0.00250 -3.13936 D64 0.00229 0.00002 -0.00050 0.00168 0.00117 0.00346 D65 0.00977 -0.00004 -0.00183 -0.00087 -0.00269 0.00708 D66 -3.13464 -0.00003 -0.00049 -0.00132 -0.00181 -3.13645 D67 -3.13439 -0.00002 -0.00094 -0.00042 -0.00136 -3.13575 D68 0.00439 -0.00001 0.00039 -0.00087 -0.00048 0.00391 D69 -0.01426 -0.00001 0.00168 -0.00078 0.00090 -0.01336 D70 3.13061 -0.00003 -0.00051 -0.00088 -0.00140 3.12921 D71 3.13013 -0.00002 0.00035 -0.00032 0.00003 3.13016 D72 -0.00818 -0.00004 -0.00184 -0.00043 -0.00227 -0.01046 D73 -3.13893 0.00002 -0.00263 0.00224 -0.00035 -3.13929 D74 0.00883 -0.00001 -0.00163 0.00023 -0.00137 0.00746 D75 0.00924 0.00002 -0.00144 0.00336 0.00192 0.01117 D76 -3.12618 -0.00001 -0.00043 0.00135 0.00091 -3.12527 D77 3.13658 -0.00003 0.00186 -0.00270 -0.00079 3.13579 D78 -0.01470 -0.00001 -0.00100 0.00071 -0.00025 -0.01494 D79 -0.01108 -0.00002 0.00082 -0.00372 -0.00290 -0.01398 D80 3.12083 -0.00000 -0.00204 -0.00030 -0.00236 3.11847 D81 -0.00244 -0.00001 0.00136 -0.00174 -0.00037 -0.00281 D82 -3.14091 -0.00000 0.00142 -0.00125 0.00017 -3.14074 D83 3.13303 0.00002 0.00036 0.00026 0.00064 3.13367 D84 -0.00544 0.00003 0.00042 0.00075 0.00118 -0.00426 D85 -0.00272 0.00001 -0.00064 0.00042 -0.00023 -0.00295 D86 -3.13707 0.00000 -0.00055 0.00040 -0.00015 -3.13723 D87 3.13575 0.00000 -0.00070 -0.00008 -0.00077 3.13497 D88 0.00139 -0.00000 -0.00061 -0.00010 -0.00070 0.00069 D89 0.00093 -0.00002 0.00002 -0.00076 -0.00075 0.00018 D90 -3.13354 -0.00002 0.00010 -0.00066 -0.00055 -3.13409 D91 3.13527 -0.00001 -0.00007 -0.00074 -0.00082 3.13445 D92 0.00080 -0.00001 0.00001 -0.00064 -0.00062 0.00018 D93 0.00607 0.00002 -0.00012 0.00245 0.00234 0.00841 D94 -3.12569 0.00000 0.00278 -0.00101 0.00179 -3.12390 D95 3.14056 0.00003 -0.00021 0.00235 0.00214 -3.14049 D96 0.00879 0.00001 0.00270 -0.00111 0.00159 0.01039 D97 2.71405 -0.00002 0.02875 0.00036 0.02942 2.74346 D98 -1.46776 -0.00010 0.02407 -0.00027 0.02408 -1.44367 D99 0.66124 -0.00029 0.02500 -0.00153 0.02375 0.68499 D100 -0.84914 0.00024 0.10115 0.00136 0.10223 -0.74691 D101 1.25224 0.00017 0.09646 0.00073 0.09690 1.34913 D102 -2.90195 -0.00003 0.09740 -0.00053 0.09656 -2.80539 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.134275 0.001800 NO RMS Displacement 0.027555 0.001200 NO Predicted change in Energy=-1.162234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.028406 -0.174717 0.009645 2 6 0 -0.117156 -0.064577 1.833170 3 6 0 1.024272 -0.290391 2.610559 4 6 0 0.960743 -0.208704 3.996821 5 6 0 -0.239198 0.109379 4.625069 6 6 0 -1.377707 0.338191 3.860236 7 6 0 -1.318850 0.250070 2.473301 8 1 0 -2.217261 0.414970 1.894193 9 1 0 -2.317609 0.579720 4.342388 10 1 0 -0.287325 0.175742 5.705723 11 1 0 1.851413 -0.392091 4.586298 12 1 0 1.954799 -0.536593 2.115418 13 6 0 0.523133 1.461201 -0.667079 14 6 0 0.346976 1.743646 -2.025073 15 6 0 0.817379 2.936222 -2.565844 16 6 0 1.453582 3.868258 -1.753369 17 6 0 1.625041 3.599456 -0.398795 18 6 0 1.170027 2.400750 0.138995 19 1 0 1.319914 2.198763 1.192263 20 1 0 2.115652 4.323140 0.241449 21 1 0 1.813235 4.800320 -2.173058 22 1 0 0.681890 3.137285 -3.622076 23 1 0 -0.164389 1.036407 -2.666338 24 6 0 -1.745499 -0.306007 -0.576431 25 6 0 -2.605740 0.783338 -0.745084 26 6 0 -3.912011 0.590822 -1.183347 27 6 0 -4.373102 -0.693117 -1.461571 28 6 0 -3.522730 -1.782530 -1.303415 29 6 0 -2.215786 -1.586494 -0.868083 30 1 0 -1.541584 -2.429831 -0.758056 31 1 0 -3.874436 -2.783442 -1.525262 32 1 0 -5.389620 -0.841595 -1.806807 33 1 0 -4.569533 1.443155 -1.311161 34 1 0 -2.257752 1.788924 -0.539291 35 6 0 1.156862 -1.361423 -0.360301 36 6 0 1.763433 -1.585111 -1.725934 37 1 0 2.720149 -2.107648 -1.629262 38 1 0 1.147440 -2.184787 -2.411651 39 1 0 1.979731 -0.642763 -2.239135 40 1 0 1.193918 -2.174671 0.356445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832638 0.000000 3 C 2.787451 1.399351 0.000000 4 C 4.094872 2.421575 1.390119 0.000000 5 C 4.631896 2.799975 2.411312 1.391306 0.000000 6 C 4.131256 2.420786 2.779624 2.405431 1.390513 7 C 2.839920 1.397441 2.408560 2.779952 2.411545 8 H 2.990363 2.155025 3.393854 3.861311 3.385823 9 H 4.984538 3.399013 3.863223 3.389487 2.149632 10 H 5.715576 3.883732 3.393760 2.150771 1.083758 11 H 4.931162 3.400330 2.144307 1.083701 2.150263 12 H 2.876842 2.143702 1.082432 2.152983 3.395475 13 C 1.838188 2.998201 3.749950 4.973133 5.515016 14 C 2.814548 4.286155 5.107359 6.360156 6.873050 15 C 4.115041 5.406428 6.103194 7.278714 7.798502 16 C 4.635190 5.549565 6.043388 7.066059 7.594679 17 C 4.118306 4.630556 4.954599 5.853615 6.394939 18 C 2.820117 3.256517 3.656790 4.662175 5.230790 19 H 2.949573 2.756562 2.880079 3.713549 4.310512 20 H 4.963974 5.174076 5.299855 5.997853 6.520523 21 H 5.718461 6.591167 7.029993 7.992776 8.510696 22 H 4.958407 6.375743 7.121231 8.325923 8.833574 23 H 2.943616 4.632491 5.569466 6.871238 7.350483 24 C 1.872822 2.918213 4.222414 5.314871 5.431122 25 C 2.902793 3.682309 5.058677 6.015780 5.907053 26 C 4.187620 4.891814 6.287856 7.156613 6.889052 27 C 4.669741 5.418806 6.773188 7.647130 7.401375 28 C 4.113363 4.938367 6.182305 7.118354 7.036179 29 C 2.792833 3.743961 4.927352 5.971259 6.079276 30 H 2.853029 3.786539 4.744300 5.814112 6.092769 31 H 4.938984 5.726120 6.878783 7.778280 7.707785 32 H 5.753193 6.453841 7.807365 8.626109 8.294590 33 H 5.050058 5.655417 7.048101 7.841382 7.467904 34 H 3.063288 3.694075 5.001678 5.909783 5.793621 35 C 1.678852 2.848902 3.160806 4.511290 5.382022 36 C 2.830506 4.303006 4.585611 5.940432 6.871468 37 H 3.696988 4.920658 4.914723 6.193085 7.265646 38 H 3.339954 4.910499 5.369031 6.708820 7.530033 39 H 3.013926 4.616806 4.955461 6.333553 7.253045 40 H 2.340621 2.890005 2.942842 4.143879 5.048947 6 7 8 9 10 6 C 0.000000 7 C 1.390977 0.000000 8 H 2.139175 1.081526 0.000000 9 H 1.083616 2.144685 2.455783 0.000000 10 H 2.149685 3.393835 4.278976 2.478696 0.000000 11 H 3.389350 3.863638 4.944986 4.287733 2.479868 12 H 3.862024 3.385808 4.284914 4.945606 4.292415 13 C 5.036956 3.836890 3.894159 5.825941 6.551477 14 C 6.291795 5.024053 4.868402 6.999950 7.913650 15 C 7.270671 6.096874 5.954635 7.943861 8.789734 16 C 7.210418 6.216302 6.221334 7.886357 8.503145 17 C 6.147494 5.304132 5.491997 6.866012 7.255625 18 C 4.959106 4.033475 4.300902 5.757454 6.169521 19 H 4.225750 3.521582 4.023211 5.077023 5.200687 20 H 6.417085 5.776406 6.064609 7.105258 7.268665 21 H 8.154345 7.218267 7.212401 8.793656 9.374127 22 H 8.249961 7.035098 6.800390 8.886553 9.834528 23 H 6.675014 5.326068 5.039734 7.346235 8.417082 24 C 4.498252 3.129236 2.616553 5.030567 6.467133 25 C 4.786981 3.506916 2.693027 5.099691 6.881651 26 C 5.650154 4.495739 3.517720 5.751173 7.795506 27 C 6.193353 5.069642 4.139645 6.287377 8.295697 28 C 5.980123 4.822046 4.093648 6.237598 7.964338 29 C 5.173373 3.916926 3.411163 5.643745 7.073850 30 H 5.386782 4.203945 3.947640 5.972784 7.081145 31 H 6.706850 5.632204 4.966764 6.940021 8.597167 32 H 7.042919 6.006848 5.033907 7.019258 9.138188 33 H 6.176734 5.129575 4.106659 6.146487 8.317469 34 H 4.715394 3.510743 2.794859 5.029568 6.744267 35 C 5.208229 4.093331 4.429788 6.160784 6.422242 36 C 6.691124 5.522856 5.740346 7.626659 7.907953 37 H 7.273867 6.221204 6.569350 8.262055 8.249895 38 H 7.216533 5.989480 6.051466 8.078744 8.574520 39 H 7.031144 5.821069 5.984809 7.954750 8.302424 40 H 5.020386 4.083437 4.550500 5.983748 6.027710 11 12 13 14 15 11 H 0.000000 12 H 2.477260 0.000000 13 C 5.726865 3.712564 0.000000 14 C 7.108792 4.992819 1.398196 0.000000 15 C 7.956131 5.938718 2.422308 1.391384 0.000000 16 C 7.648544 5.883999 2.799944 2.410887 1.390525 17 C 6.390215 4.851485 2.420395 2.778895 2.405888 18 C 5.295541 3.626306 1.396775 2.406738 2.779792 19 H 4.302847 2.955920 2.153140 3.391900 3.862610 20 H 6.417237 5.211011 3.398858 3.862528 3.389683 21 H 8.523584 6.847898 3.883562 3.393386 2.149621 22 H 9.011198 6.930838 3.400952 2.145884 1.083702 23 H 7.661906 5.461728 2.156426 1.083006 2.140856 24 C 6.292770 4.581640 2.877140 3.267735 4.586737 25 C 7.047799 5.542851 3.202410 3.358437 4.434842 26 C 8.214132 6.824395 4.549131 4.491823 5.457044 27 C 8.684004 7.270603 5.407903 5.341768 6.429044 28 C 8.093420 6.576024 5.224531 5.284821 6.534286 29 C 6.907892 5.234247 4.102502 4.358464 5.704160 30 H 6.650333 4.905700 4.405844 4.752884 6.134112 31 H 8.709482 7.230689 6.171879 6.210045 7.470642 32 H 9.669871 8.331708 6.446899 6.296003 7.305811 33 H 8.909360 7.630711 5.133266 4.977151 5.729075 34 H 6.921974 5.495552 2.803044 2.999034 3.857414 35 C 5.088305 2.728778 2.909111 3.615084 4.842460 36 C 6.424586 3.986476 3.455363 3.629939 4.694989 37 H 6.506230 4.132385 4.299925 4.541044 5.471594 38 H 7.258142 4.884949 4.089806 4.027750 5.133950 39 H 6.831240 4.355918 3.003281 2.899424 3.777159 40 H 4.636976 2.521156 3.836290 4.662848 5.899388 16 17 18 19 20 16 C 0.000000 17 C 1.391590 0.000000 18 C 2.411436 1.390378 0.000000 19 H 3.388485 2.141614 1.082884 0.000000 20 H 2.150478 1.083665 2.144828 2.459720 0.000000 21 H 1.083618 2.150698 3.393706 4.282155 2.479719 22 H 2.149860 3.390085 3.863472 4.946288 4.288211 23 H 3.386846 3.861739 3.392932 4.294535 4.945344 24 C 5.389230 5.161854 4.042111 4.335771 6.083290 25 C 5.197256 5.094109 4.201670 4.600815 5.982891 26 C 6.313169 6.350302 5.554416 5.966744 7.231387 27 C 7.405507 7.452073 6.546762 6.914928 8.376576 28 C 7.543046 7.502243 6.449988 6.747615 8.453234 29 C 6.633424 6.470414 5.326917 5.574439 7.410546 30 H 7.044686 6.819742 5.611778 5.780640 7.744482 31 H 8.525546 8.500269 7.422413 7.693412 9.460757 32 H 8.307526 8.420861 7.571520 7.953367 9.338038 33 H 6.508041 6.622295 5.996874 6.443886 7.442890 34 H 4.423982 4.286473 3.547404 3.995741 5.114535 35 C 5.420170 4.983071 3.795183 3.887411 5.796175 36 C 5.462234 5.353521 4.440403 4.798988 6.237154 37 H 6.109914 5.940063 5.084807 5.335432 6.724583 38 H 6.096426 6.143058 5.247233 5.677451 7.094328 39 H 4.567506 4.637788 3.946402 4.503789 5.552654 40 H 6.405914 5.839247 4.580648 4.454368 6.563869 21 22 23 24 25 21 H 0.000000 22 H 2.478967 0.000000 23 H 4.280346 2.458315 0.000000 24 C 6.425604 5.198503 2.944435 0.000000 25 C 6.140244 4.962526 3.116963 1.398259 0.000000 26 C 7.174806 5.791010 4.054933 2.422069 1.391216 27 C 8.303904 6.700202 4.707014 2.799575 2.411813 28 C 8.518375 6.874562 4.591560 2.422225 2.781417 29 C 7.663378 6.188303 3.784384 1.394947 2.404848 30 H 8.095192 6.643736 4.189632 2.141308 3.384827 31 H 9.501720 7.759623 5.445893 3.401520 3.865254 32 H 9.156772 7.482642 5.618606 3.883335 3.393767 33 H 7.263137 5.982295 4.626797 3.402141 2.147624 34 H 5.320774 4.468013 3.077789 2.156969 1.083812 35 C 6.456314 5.577020 3.579539 3.095854 4.348014 36 C 6.401260 5.202511 3.387213 3.907694 5.065697 37 H 6.988435 5.969517 4.391033 4.929136 6.124105 38 H 7.020821 5.477802 3.487384 3.907294 5.066909 39 H 5.446029 4.229147 2.756694 4.093328 5.029164 40 H 7.445297 6.656402 4.614460 3.605876 4.939694 26 27 28 29 30 26 C 0.000000 27 C 1.392304 0.000000 28 C 2.408060 1.391031 0.000000 29 C 2.777998 2.409224 1.391419 0.000000 30 H 3.863178 3.395380 2.154381 1.085298 0.000000 31 H 3.391751 2.149926 1.083853 2.148416 2.481098 32 H 2.150314 1.083763 2.150358 3.392536 4.292989 33 H 1.084041 2.150551 3.391298 3.862023 4.947164 34 H 2.141688 3.389075 3.865144 3.391653 4.284700 35 C 5.493826 5.678021 4.792220 3.418077 2.929388 36 C 6.102438 6.206658 5.306695 4.070638 3.545910 37 H 7.173989 7.234862 6.259826 5.021399 4.361785 38 H 5.900066 5.796906 4.816688 3.748579 3.166271 39 H 6.111386 6.400439 5.696641 4.513621 4.217448 40 H 6.007447 6.040852 5.015543 3.670354 2.964825 31 32 33 34 35 31 H 0.000000 32 H 2.479076 0.000000 33 H 4.288721 2.477558 0.000000 34 H 4.948973 4.281918 2.461640 0.000000 35 C 5.356606 6.724509 6.446813 4.649334 0.000000 36 C 5.767308 7.192046 7.031991 5.381651 1.510933 37 H 6.629938 8.209919 8.114731 6.414890 2.147320 38 H 5.134522 6.700982 6.859798 5.558007 2.210442 39 H 6.274026 7.384699 6.935781 5.172894 2.173385 40 H 5.440555 7.056892 7.006208 5.331647 1.084652 36 37 38 39 40 36 C 0.000000 37 H 1.094393 0.000000 38 H 1.099666 1.758265 0.000000 39 H 1.094614 1.751015 1.760769 0.000000 40 H 2.237908 2.505376 2.768505 3.114688 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.057478 0.059046 0.769062 2 6 0 -1.775580 0.010511 0.133191 3 6 0 -2.735665 0.831109 0.735717 4 6 0 -4.048838 0.832020 0.279638 5 6 0 -4.419074 0.022536 -0.789658 6 6 0 -3.470886 -0.793895 -1.396212 7 6 0 -2.157794 -0.802292 -0.937372 8 1 0 -1.436550 -1.455227 -1.409793 9 1 0 -3.752917 -1.432299 -2.225141 10 1 0 -5.442369 0.025911 -1.146573 11 1 0 -4.782997 1.468209 0.759930 12 1 0 -2.440774 1.459063 1.566604 13 6 0 0.879391 1.384991 -0.092960 14 6 0 2.277302 1.391032 -0.065380 15 6 0 2.990722 2.448102 -0.621783 16 6 0 2.316989 3.502874 -1.227671 17 6 0 0.925980 3.500610 -1.267821 18 6 0 0.211962 2.452794 -0.697373 19 1 0 -0.870449 2.468680 -0.725168 20 1 0 0.394251 4.316856 -1.742519 21 1 0 2.872832 4.322441 -1.667644 22 1 0 4.073778 2.443582 -0.584641 23 1 0 2.816472 0.566880 0.385144 24 6 0 0.729578 -1.484296 0.057652 25 6 0 1.247891 -1.583225 -1.237219 26 6 0 1.813288 -2.773683 -1.682885 27 6 0 1.870362 -3.878875 -0.838016 28 6 0 1.363561 -3.788198 0.454229 29 6 0 0.801661 -2.595219 0.898206 30 1 0 0.419092 -2.511938 1.910421 31 1 0 1.411754 -4.643392 1.118352 32 1 0 2.314677 -4.804541 -1.184815 33 1 0 2.212643 -2.838209 -2.688618 34 1 0 1.216743 -0.728561 -1.902973 35 6 0 -0.113901 0.321994 2.426234 36 6 0 1.072544 0.690158 3.286305 37 1 0 0.732322 1.187429 4.199906 38 1 0 1.692520 -0.160184 3.605386 39 1 0 1.741091 1.396514 2.784024 40 1 0 -0.986905 -0.101193 2.911256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2974086 0.2861954 0.2003457 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.5185444688 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.23D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.60D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 -0.000132 -0.000821 Ang= 0.10 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11142262 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0036 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 15 0.000368225 -0.000158362 -0.000226090 2 6 -0.000054921 -0.000088960 0.000102507 3 6 0.000007209 -0.000104827 0.000026149 4 6 -0.000001184 0.000022000 0.000012915 5 6 0.000008423 -0.000054626 0.000020414 6 6 -0.000019429 0.000045822 -0.000057475 7 6 0.000053983 0.000048586 -0.000032730 8 1 -0.000069692 0.000019331 -0.000083270 9 1 -0.000000824 -0.000000098 -0.000008204 10 1 -0.000007749 0.000016661 -0.000004635 11 1 0.000006248 -0.000008486 -0.000013053 12 1 0.000004669 0.000031566 -0.000025476 13 6 -0.000046812 -0.000209673 0.000026818 14 6 0.000034465 0.000068567 0.000038279 15 6 0.000064365 -0.000048563 0.000014490 16 6 0.000033143 -0.000049464 -0.000008415 17 6 -0.000017789 -0.000073559 -0.000011430 18 6 0.000132574 0.000110168 0.000043526 19 1 -0.000039614 0.000096026 -0.000057987 20 1 -0.000010139 -0.000004200 0.000000508 21 1 -0.000035353 0.000008161 0.000005142 22 1 -0.000011078 0.000000766 0.000013841 23 1 -0.000203490 -0.000092132 -0.000067417 24 6 0.000157643 0.000001055 -0.000084592 25 6 0.000020572 0.000029578 0.000083646 26 6 0.000016824 0.000009000 -0.000001497 27 6 0.000012359 -0.000009358 0.000018209 28 6 -0.000006995 0.000004633 -0.000031955 29 6 -0.000061825 -0.000029565 0.000103200 30 1 0.000017235 -0.000004916 -0.000017548 31 1 -0.000006262 -0.000006908 -0.000011335 32 1 0.000005310 -0.000013917 0.000001397 33 1 0.000011060 0.000001707 -0.000005120 34 1 0.000031237 -0.000005599 0.000021301 35 6 0.000345631 0.000474731 0.000185534 36 6 -0.000271370 -0.000122166 0.000230657 37 1 -0.000020643 0.000159175 0.000106447 38 1 0.000005679 -0.000104169 -0.000155315 39 1 -0.000207537 0.000096260 0.000229553 40 1 -0.000244149 -0.000054241 -0.000380987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474731 RMS 0.000108564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628685 RMS 0.000118233 Search for a local minimum. Step number 15 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -6.77D-06 DEPred=-1.16D-05 R= 5.83D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.1258D+00 6.7041D-01 Trust test= 5.83D-01 RLast= 2.23D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00300 0.00577 0.00666 0.00918 Eigenvalues --- 0.01103 0.01649 0.01747 0.01771 0.02113 Eigenvalues --- 0.02121 0.02155 0.02176 0.02181 0.02188 Eigenvalues --- 0.02193 0.02200 0.02204 0.02209 0.02214 Eigenvalues --- 0.02219 0.02222 0.02224 0.02226 0.02234 Eigenvalues --- 0.02300 0.02321 0.02344 0.02373 0.02382 Eigenvalues --- 0.02398 0.02401 0.02479 0.05956 0.06427 Eigenvalues --- 0.06631 0.07074 0.08048 0.12554 0.15341 Eigenvalues --- 0.15648 0.15944 0.15981 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16012 0.16021 Eigenvalues --- 0.16073 0.16280 0.16589 0.17643 0.19060 Eigenvalues --- 0.21971 0.21999 0.22001 0.22011 0.22029 Eigenvalues --- 0.22116 0.23350 0.23398 0.23592 0.24103 Eigenvalues --- 0.24656 0.24947 0.25201 0.25715 0.27696 Eigenvalues --- 0.28199 0.32479 0.34684 0.34804 0.34961 Eigenvalues --- 0.35536 0.35590 0.35617 0.35640 0.35648 Eigenvalues --- 0.35670 0.35673 0.35676 0.35686 0.35752 Eigenvalues --- 0.35781 0.35799 0.35813 0.35864 0.36371 Eigenvalues --- 0.36535 0.42183 0.42322 0.42631 0.42724 Eigenvalues --- 0.43920 0.44485 0.46013 0.46247 0.46501 Eigenvalues --- 0.46572 0.47057 0.47122 0.47538 0.47751 Eigenvalues --- 0.48064 0.48917 0.49626 0.51864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.05321155D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89892 0.65408 -0.59493 -0.48427 0.43653 RFO-DIIS coefs: -0.43970 -0.07409 0.62264 -0.01918 0.00000 Iteration 1 RMS(Cart)= 0.02168382 RMS(Int)= 0.00026713 Iteration 2 RMS(Cart)= 0.00032631 RMS(Int)= 0.00008173 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46318 -0.00006 0.00027 0.00111 0.00138 3.46456 R2 3.47367 -0.00020 -0.00101 0.00041 -0.00059 3.47308 R3 3.53912 -0.00021 0.00326 -0.00152 0.00174 3.54086 R4 3.17257 -0.00063 0.00329 -0.00277 0.00052 3.17309 R5 2.64439 -0.00001 -0.00013 0.00008 -0.00005 2.64434 R6 2.64078 -0.00007 0.00010 -0.00004 0.00007 2.64085 R7 2.62694 0.00001 -0.00007 0.00013 0.00006 2.62701 R8 2.04550 0.00001 0.00008 -0.00007 0.00002 2.04552 R9 2.62919 0.00004 -0.00002 -0.00004 -0.00005 2.62914 R10 2.04790 -0.00000 0.00000 0.00002 0.00002 2.04792 R11 2.62769 0.00005 0.00001 0.00005 0.00006 2.62774 R12 2.04801 -0.00000 0.00002 -0.00001 0.00001 2.04802 R13 2.62857 -0.00006 0.00000 -0.00009 -0.00009 2.62847 R14 2.04774 -0.00000 -0.00002 0.00003 0.00002 2.04775 R15 2.04379 0.00011 -0.00012 0.00010 -0.00001 2.04378 R16 2.64221 0.00000 -0.00084 0.00022 -0.00063 2.64158 R17 2.63952 0.00011 -0.00022 0.00026 0.00003 2.63955 R18 2.62933 -0.00007 0.00039 -0.00006 0.00033 2.62967 R19 2.04659 0.00020 -0.00017 0.00010 -0.00007 2.04651 R20 2.62771 -0.00004 -0.00003 -0.00022 -0.00025 2.62746 R21 2.04790 -0.00001 0.00002 -0.00004 -0.00002 2.04788 R22 2.62972 -0.00001 0.00006 0.00010 0.00017 2.62990 R23 2.04774 -0.00001 0.00003 -0.00001 0.00001 2.04776 R24 2.62743 -0.00007 0.00008 -0.00031 -0.00023 2.62720 R25 2.04783 -0.00001 0.00005 -0.00007 -0.00003 2.04780 R26 2.04635 -0.00008 0.00025 -0.00026 -0.00002 2.04634 R27 2.64233 -0.00006 -0.00016 0.00023 0.00006 2.64238 R28 2.63607 0.00003 0.00040 -0.00026 0.00014 2.63620 R29 2.62902 -0.00002 0.00008 -0.00006 0.00003 2.62904 R30 2.04811 0.00001 -0.00007 0.00006 -0.00001 2.04810 R31 2.63107 0.00003 -0.00016 0.00014 -0.00001 2.63106 R32 2.04854 -0.00001 0.00002 -0.00000 0.00001 2.04855 R33 2.62867 -0.00001 -0.00003 -0.00006 -0.00008 2.62859 R34 2.04802 -0.00000 0.00000 -0.00002 -0.00002 2.04800 R35 2.62940 -0.00000 0.00013 -0.00007 0.00006 2.62946 R36 2.04819 0.00001 -0.00001 0.00001 0.00001 2.04819 R37 2.05092 0.00001 -0.00007 0.00006 -0.00000 2.05091 R38 2.85525 -0.00057 0.00041 -0.00086 -0.00045 2.85480 R39 2.04970 -0.00022 0.00159 -0.00084 0.00076 2.05045 R40 2.06810 -0.00008 0.00043 -0.00003 0.00041 2.06851 R41 2.07807 0.00015 -0.00018 0.00018 0.00001 2.07807 R42 2.06852 -0.00007 -0.00034 -0.00040 -0.00074 2.06778 A1 1.91156 0.00025 0.00107 0.00057 0.00165 1.91321 A2 1.81354 -0.00021 -0.00246 -0.00053 -0.00301 1.81053 A3 1.89139 0.00015 -0.00084 0.00012 -0.00073 1.89066 A4 1.77430 -0.00004 0.00120 -0.00050 0.00071 1.77501 A5 1.94663 -0.00023 -0.00710 0.00242 -0.00466 1.94196 A6 2.11548 0.00011 0.00824 -0.00208 0.00616 2.12164 A7 2.06950 0.00022 -0.00082 0.00039 -0.00043 2.06907 A8 2.13842 -0.00031 0.00064 -0.00005 0.00059 2.13901 A9 2.07520 0.00010 0.00018 -0.00034 -0.00016 2.07504 A10 2.10277 -0.00007 -0.00007 0.00015 0.00008 2.10285 A11 2.07578 0.00001 -0.00063 -0.00009 -0.00073 2.07506 A12 2.10461 0.00006 0.00070 -0.00006 0.00064 2.10525 A13 2.09803 -0.00001 -0.00001 0.00004 0.00003 2.09807 A14 2.08856 -0.00001 0.00005 -0.00009 -0.00003 2.08852 A15 2.09659 0.00002 -0.00005 0.00005 0.00000 2.09660 A16 2.08909 0.00001 0.00007 -0.00015 -0.00008 2.08902 A17 2.09735 0.00001 -0.00011 0.00020 0.00009 2.09744 A18 2.09674 -0.00002 0.00005 -0.00005 -0.00001 2.09673 A19 2.09829 -0.00001 -0.00001 0.00001 0.00001 2.09830 A20 2.09684 0.00002 0.00005 -0.00004 0.00001 2.09686 A21 2.08803 -0.00000 -0.00006 0.00003 -0.00002 2.08800 A22 2.10295 -0.00002 -0.00016 0.00028 0.00012 2.10307 A23 2.09830 -0.00002 0.00029 -0.00012 0.00017 2.09848 A24 2.08184 0.00004 -0.00012 -0.00017 -0.00029 2.08155 A25 2.09836 -0.00043 0.00092 0.00159 0.00258 2.10094 A26 2.10695 0.00041 -0.00166 -0.00124 -0.00282 2.10412 A27 2.07484 0.00001 0.00064 -0.00046 0.00022 2.07507 A28 2.10369 0.00000 -0.00043 0.00036 -0.00009 2.10360 A29 2.09747 -0.00003 0.00005 -0.00027 -0.00021 2.09726 A30 2.08200 0.00003 0.00038 -0.00009 0.00030 2.08230 A31 2.09682 -0.00001 0.00003 -0.00014 -0.00011 2.09671 A32 2.08928 0.00000 -0.00016 0.00017 0.00001 2.08929 A33 2.09708 0.00001 0.00013 -0.00003 0.00010 2.09718 A34 2.08938 0.00002 0.00018 -0.00003 0.00016 2.08954 A35 2.09680 -0.00002 -0.00003 -0.00001 -0.00005 2.09676 A36 2.09700 -0.00001 -0.00015 0.00004 -0.00011 2.09689 A37 2.09753 0.00003 -0.00034 0.00015 -0.00019 2.09735 A38 2.09657 -0.00001 0.00002 -0.00000 0.00002 2.09659 A39 2.08908 -0.00002 0.00032 -0.00015 0.00017 2.08925 A40 2.10398 -0.00006 -0.00009 0.00011 -0.00000 2.10397 A41 2.09434 0.00009 -0.00045 0.00022 -0.00022 2.09412 A42 2.08487 -0.00003 0.00054 -0.00033 0.00022 2.08509 A43 2.17227 -0.00015 0.00075 0.00028 0.00109 2.17336 A44 2.03656 0.00010 -0.00021 -0.00051 -0.00066 2.03590 A45 2.07432 0.00006 -0.00070 0.00024 -0.00043 2.07389 A46 2.10348 -0.00003 0.00031 -0.00013 0.00016 2.10364 A47 2.09717 -0.00002 -0.00002 0.00014 0.00013 2.09730 A48 2.08252 0.00005 -0.00029 -0.00001 -0.00029 2.08223 A49 2.09614 -0.00000 0.00026 -0.00012 0.00014 2.09628 A50 2.09192 -0.00001 -0.00016 0.00002 -0.00014 2.09178 A51 2.09512 0.00001 -0.00009 0.00009 0.00000 2.09512 A52 2.09098 0.00002 -0.00025 0.00009 -0.00015 2.09083 A53 2.09511 0.00001 -0.00001 0.00010 0.00008 2.09519 A54 2.09707 -0.00003 0.00026 -0.00019 0.00007 2.09714 A55 2.09375 -0.00002 -0.00011 0.00006 -0.00004 2.09371 A56 2.09624 0.00001 -0.00002 0.00007 0.00004 2.09628 A57 2.09317 0.00002 0.00013 -0.00013 -0.00000 2.09317 A58 2.10762 -0.00003 0.00050 -0.00016 0.00033 2.10795 A59 2.07449 0.00001 0.00076 -0.00022 0.00055 2.07504 A60 2.10103 0.00002 -0.00127 0.00038 -0.00088 2.10015 A61 2.18176 -0.00052 -0.00441 0.00063 -0.00312 2.17864 A62 1.99033 0.00035 -0.00308 0.00020 -0.00219 1.98814 A63 2.06297 0.00012 -0.00402 -0.00101 -0.00434 2.05863 A64 1.91963 -0.00010 0.00143 -0.00014 0.00129 1.92092 A65 2.00364 0.00029 0.00017 0.00063 0.00081 2.00445 A66 1.95587 -0.00048 -0.00224 -0.00114 -0.00338 1.95249 A67 1.85918 0.00004 0.00040 0.00052 0.00093 1.86011 A68 1.85430 0.00018 0.00021 -0.00015 0.00004 1.85434 A69 1.86273 0.00009 0.00011 0.00031 0.00042 1.86314 D1 -1.53304 -0.00005 -0.00635 -0.00307 -0.00940 -1.54243 D2 1.59598 -0.00006 -0.00642 -0.00327 -0.00966 1.58632 D3 2.86551 -0.00001 -0.00697 -0.00248 -0.00945 2.85606 D4 -0.28866 -0.00002 -0.00704 -0.00268 -0.00972 -0.29837 D5 0.59411 -0.00009 -0.01486 0.00032 -0.01456 0.57955 D6 -2.56005 -0.00010 -0.01492 0.00012 -0.01482 -2.57488 D7 -2.83355 0.00018 0.02847 0.00013 0.02862 -2.80493 D8 0.39264 0.00018 0.02720 0.00162 0.02885 0.42149 D9 -0.92265 0.00001 0.02664 -0.00049 0.02615 -0.89650 D10 2.30353 0.00002 0.02537 0.00100 0.02638 2.32992 D11 1.35598 -0.00003 0.03338 -0.00194 0.03141 1.38739 D12 -1.70102 -0.00002 0.03211 -0.00045 0.03164 -1.66937 D13 1.43080 0.00001 -0.00486 0.00091 -0.00394 1.42686 D14 -1.71948 0.00004 -0.00707 0.00206 -0.00500 -1.72448 D15 -0.55442 -0.00018 -0.00563 0.00065 -0.00497 -0.55939 D16 2.57849 -0.00015 -0.00784 0.00180 -0.00603 2.57246 D17 -2.72348 0.00010 -0.00261 -0.00078 -0.00341 -2.72689 D18 0.40943 0.00013 -0.00482 0.00037 -0.00447 0.40496 D19 -2.92589 -0.00010 0.00320 -0.00204 0.00114 -2.92475 D20 0.55179 0.00002 0.03417 -0.00123 0.03299 0.58478 D21 -0.82037 0.00017 -0.00040 0.00025 -0.00018 -0.82055 D22 2.65730 0.00028 0.03058 0.00106 0.03168 2.68898 D23 1.26605 -0.00002 0.00139 0.00010 0.00143 1.26748 D24 -1.53946 0.00010 0.03236 0.00091 0.03329 -1.50618 D25 3.13457 -0.00000 0.00034 -0.00074 -0.00040 3.13416 D26 -0.01476 0.00001 0.00012 -0.00084 -0.00073 -0.01549 D27 0.00508 0.00001 0.00040 -0.00055 -0.00015 0.00493 D28 3.13894 0.00002 0.00018 -0.00066 -0.00048 3.13846 D29 -3.12798 0.00000 0.00024 0.00065 0.00089 -3.12710 D30 0.02777 -0.00000 -0.00053 0.00147 0.00093 0.02870 D31 0.00100 -0.00000 0.00016 0.00046 0.00062 0.00162 D32 -3.12643 -0.00001 -0.00061 0.00128 0.00066 -3.12577 D33 -0.00874 -0.00000 -0.00009 -0.00009 -0.00017 -0.00892 D34 3.13503 -0.00000 -0.00016 -0.00011 -0.00026 3.13476 D35 3.14071 -0.00001 0.00015 0.00002 0.00016 3.14088 D36 0.00130 -0.00001 0.00008 -0.00001 0.00007 0.00137 D37 0.00624 -0.00001 -0.00079 0.00082 0.00004 0.00628 D38 -3.13846 0.00001 -0.00006 0.00027 0.00021 -3.13826 D39 -3.13754 -0.00001 -0.00072 0.00085 0.00013 -3.13741 D40 0.00094 0.00001 0.00001 0.00029 0.00030 0.00124 D41 -0.00017 0.00002 0.00135 -0.00092 0.00043 0.00026 D42 3.13424 0.00001 0.00050 -0.00054 -0.00004 3.13421 D43 -3.13865 -0.00000 0.00063 -0.00037 0.00026 -3.13840 D44 -0.00424 -0.00001 -0.00022 0.00002 -0.00021 -0.00445 D45 -0.00345 -0.00001 -0.00104 0.00028 -0.00076 -0.00421 D46 3.12412 -0.00000 -0.00027 -0.00053 -0.00080 3.12331 D47 -3.13790 -0.00000 -0.00020 -0.00010 -0.00030 -3.13820 D48 -0.01033 0.00000 0.00057 -0.00091 -0.00034 -0.01067 D49 -3.05011 0.00003 -0.00157 0.00172 0.00013 -3.04998 D50 0.09848 0.00006 -0.00074 0.00041 -0.00035 0.09813 D51 0.00843 0.00004 -0.00047 0.00022 -0.00025 0.00818 D52 -3.12616 0.00008 0.00036 -0.00110 -0.00073 -3.12689 D53 3.06369 -0.00006 0.00145 -0.00100 0.00044 3.06413 D54 -0.07889 -0.00007 0.00211 -0.00160 0.00050 -0.07839 D55 0.00557 -0.00003 0.00018 0.00038 0.00055 0.00612 D56 -3.13701 -0.00004 0.00083 -0.00022 0.00061 -3.13640 D57 -0.01471 -0.00003 0.00030 -0.00049 -0.00019 -0.01491 D58 3.13151 0.00001 0.00007 -0.00034 -0.00027 3.13124 D59 3.11995 -0.00006 -0.00053 0.00081 0.00028 3.12022 D60 -0.01702 -0.00002 -0.00076 0.00096 0.00020 -0.01682 D61 0.00688 -0.00001 0.00018 0.00017 0.00035 0.00723 D62 -3.13348 0.00003 -0.00040 0.00084 0.00044 -3.13304 D63 -3.13936 -0.00004 0.00040 0.00002 0.00042 -3.13895 D64 0.00346 -0.00000 -0.00017 0.00069 0.00051 0.00397 D65 0.00708 0.00002 -0.00047 0.00042 -0.00005 0.00703 D66 -3.13645 0.00002 -0.00042 0.00001 -0.00041 -3.13686 D67 -3.13575 -0.00002 0.00011 -0.00025 -0.00014 -3.13589 D68 0.00391 -0.00001 0.00015 -0.00066 -0.00051 0.00340 D69 -0.01336 -0.00000 0.00029 -0.00069 -0.00040 -0.01377 D70 3.12921 0.00001 -0.00035 -0.00010 -0.00046 3.12875 D71 3.13016 -0.00001 0.00025 -0.00029 -0.00004 3.13011 D72 -0.01046 0.00000 -0.00040 0.00030 -0.00010 -0.01056 D73 -3.13929 0.00000 -0.00391 0.00197 -0.00194 -3.14122 D74 0.00746 0.00001 -0.00328 0.00161 -0.00167 0.00579 D75 0.01117 -0.00003 -0.00165 0.00080 -0.00085 0.01031 D76 -3.12527 -0.00002 -0.00103 0.00044 -0.00058 -3.12586 D77 3.13579 0.00001 0.00346 -0.00192 0.00154 3.13733 D78 -0.01494 -0.00002 0.00219 -0.00106 0.00114 -0.01380 D79 -0.01398 0.00003 0.00139 -0.00084 0.00055 -0.01343 D80 3.11847 0.00000 0.00012 0.00003 0.00015 3.11862 D81 -0.00281 0.00001 0.00107 -0.00038 0.00069 -0.00212 D82 -3.14074 0.00001 0.00063 -0.00025 0.00038 -3.14036 D83 3.13367 0.00000 0.00045 -0.00003 0.00042 3.13409 D84 -0.00426 0.00001 0.00001 0.00011 0.00012 -0.00414 D85 -0.00295 0.00000 -0.00021 -0.00000 -0.00021 -0.00316 D86 -3.13723 0.00000 -0.00036 0.00014 -0.00022 -3.13745 D87 3.13497 -0.00000 0.00023 -0.00014 0.00009 3.13507 D88 0.00069 0.00000 0.00008 0.00000 0.00009 0.00078 D89 0.00018 0.00000 -0.00005 -0.00004 -0.00009 0.00010 D90 -3.13409 0.00000 -0.00000 -0.00003 -0.00003 -3.13412 D91 3.13445 0.00000 0.00010 -0.00018 -0.00008 3.13438 D92 0.00018 0.00000 0.00015 -0.00017 -0.00002 0.00016 D93 0.00841 -0.00002 -0.00055 0.00047 -0.00009 0.00833 D94 -3.12390 0.00001 0.00073 -0.00041 0.00032 -3.12359 D95 -3.14049 -0.00002 -0.00060 0.00046 -0.00014 -3.14063 D96 0.01039 0.00001 0.00068 -0.00042 0.00026 0.01065 D97 2.74346 -0.00015 -0.03936 -0.00033 -0.03964 2.70383 D98 -1.44367 0.00002 -0.03761 0.00068 -0.03690 -1.48057 D99 0.68499 -0.00001 -0.03912 0.00067 -0.03841 0.64657 D100 -0.74691 -0.00023 -0.07131 -0.00094 -0.07228 -0.81919 D101 1.34913 -0.00006 -0.06956 0.00006 -0.06954 1.27960 D102 -2.80539 -0.00009 -0.07107 0.00005 -0.07105 -2.87644 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.101242 0.001800 NO RMS Displacement 0.021685 0.001200 NO Predicted change in Energy=-3.799287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.029372 -0.174820 0.010433 2 6 0 -0.121041 -0.063315 1.834216 3 6 0 1.016251 -0.298990 2.614684 4 6 0 0.949863 -0.216394 4.000791 5 6 0 -0.248747 0.112632 4.625877 6 6 0 -1.383157 0.351459 3.857969 7 6 0 -1.321582 0.261922 2.471291 8 1 0 -2.217275 0.434050 1.890096 9 1 0 -2.322137 0.601537 4.337572 10 1 0 -0.299089 0.179892 5.706378 11 1 0 1.837319 -0.407747 4.592598 12 1 0 1.945459 -0.553788 2.121399 13 6 0 0.524499 1.459507 -0.668983 14 6 0 0.321118 1.754280 -2.020192 15 6 0 0.792145 2.946199 -2.562320 16 6 0 1.455973 3.864990 -1.757118 17 6 0 1.654923 3.583720 -0.408755 18 6 0 1.199493 2.385585 0.129633 19 1 0 1.370987 2.173169 1.177530 20 1 0 2.167591 4.297061 0.225764 21 1 0 1.815800 4.796686 -2.177490 22 1 0 0.635515 3.156873 -3.613733 23 1 0 -0.211602 1.057155 -2.655051 24 6 0 -1.745570 -0.307821 -0.575067 25 6 0 -2.609057 0.779478 -0.740551 26 6 0 -3.914373 0.584726 -1.180713 27 6 0 -4.371842 -0.699536 -1.463353 28 6 0 -3.518590 -1.787030 -1.307905 29 6 0 -2.212494 -1.588637 -0.870995 30 1 0 -1.536602 -2.430959 -0.763608 31 1 0 -3.867295 -2.788244 -1.533113 32 1 0 -5.387671 -0.849697 -1.809855 33 1 0 -4.574081 1.435714 -1.306274 34 1 0 -2.264438 1.785454 -0.531053 35 6 0 1.165988 -1.355700 -0.354382 36 6 0 1.776034 -1.573677 -1.719126 37 1 0 2.754641 -2.054073 -1.620575 38 1 0 1.182527 -2.206469 -2.394845 39 1 0 1.950103 -0.629112 -2.243363 40 1 0 1.181755 -2.182814 0.347740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833369 0.000000 3 C 2.787735 1.399324 0.000000 4 C 4.095362 2.421636 1.390152 0.000000 5 C 4.632742 2.800114 2.411338 1.391279 0.000000 6 C 4.132280 2.420857 2.779569 2.405378 1.390543 7 C 2.841064 1.397477 2.408453 2.779859 2.411535 8 H 2.991869 2.155154 3.393828 3.861202 3.385692 9 H 4.985625 3.399065 3.863176 3.389457 2.149673 10 H 5.716423 3.883876 3.393822 2.150803 1.083763 11 H 4.931446 3.400365 2.144324 1.083711 2.150249 12 H 2.875966 2.143236 1.082441 2.153407 3.395742 13 C 1.837875 3.000285 3.757206 4.979596 5.517927 14 C 2.816022 4.284345 5.116757 6.366405 6.869496 15 C 4.116023 5.405609 6.114151 7.287064 7.796328 16 C 4.634598 5.551237 6.053490 7.075830 7.597953 17 C 4.116401 4.635281 4.962310 5.863623 6.404680 18 C 2.817635 3.262901 3.662785 4.671025 5.242129 19 H 2.945352 2.767534 2.881461 3.722655 4.331333 20 H 4.961459 5.180524 5.306242 6.008741 6.535222 21 H 5.717885 6.592780 7.040605 8.003248 8.514019 22 H 4.960058 6.373550 7.133101 8.334190 8.828391 23 H 2.946292 4.627869 5.578248 6.875403 7.342030 24 C 1.873745 2.916079 4.219271 5.311516 5.428358 25 C 2.904474 3.678307 5.056041 6.011489 5.900364 26 C 4.189137 4.888672 6.284668 7.151963 6.883035 27 C 4.670980 5.417383 6.769222 7.642699 7.398530 28 C 4.114033 4.938365 6.177843 7.114508 7.036359 29 C 2.793162 3.744188 4.923204 5.968069 6.079985 30 H 2.853345 3.789227 4.740802 5.812599 6.097128 31 H 4.939285 5.727003 6.873836 7.774543 7.709872 32 H 5.754413 6.452522 7.803207 8.621428 8.291759 33 H 5.051665 5.651489 7.045206 7.836349 7.459858 34 H 3.065525 3.688711 5.000348 5.905653 5.784053 35 C 1.679125 2.848976 3.155060 4.506912 5.381491 36 C 2.828251 4.301898 4.580830 5.936517 6.870403 37 H 3.690376 4.916122 4.903033 6.183369 7.261757 38 H 3.353018 4.917048 5.362975 6.702141 7.531090 39 H 2.995862 4.608299 4.957992 6.337214 7.250626 40 H 2.339616 2.898132 2.952155 4.155162 5.061409 6 7 8 9 10 6 C 0.000000 7 C 1.390928 0.000000 8 H 2.138948 1.081519 0.000000 9 H 1.083624 2.144633 2.455440 0.000000 10 H 2.149711 3.393819 4.278790 2.478737 0.000000 11 H 3.389327 3.863554 4.944884 4.287746 2.479932 12 H 3.861972 3.385463 4.284586 4.945561 4.292826 13 C 5.035893 3.834520 3.888158 5.822804 6.554460 14 C 6.278951 5.009892 4.845286 6.981173 7.909693 15 C 7.258424 6.083620 5.932243 7.924942 8.787185 16 C 7.206578 6.210987 6.210175 7.878419 8.506702 17 C 6.154866 5.309292 5.495367 6.872993 7.266297 18 C 4.970738 4.043405 4.310687 5.769874 6.181498 19 H 4.253080 3.546351 4.050668 5.108332 5.222334 20 H 6.431835 5.787838 6.076176 7.121904 7.285103 21 H 8.149855 7.212379 7.200246 8.784522 9.377789 22 H 8.232358 7.017014 6.770843 8.860062 9.828549 23 H 6.655071 5.305076 5.006929 7.318382 8.407779 24 C 4.496420 3.128046 2.617232 5.029252 6.464265 25 C 4.778327 3.498769 2.681998 5.089333 6.874471 26 C 5.643561 4.490424 3.511796 5.743428 7.788851 27 C 6.193003 5.070495 4.144007 6.288466 8.292512 28 C 5.984935 4.827771 4.105340 6.245651 7.964555 29 C 5.178307 3.922904 3.422705 5.651376 7.074648 30 H 5.396699 4.214548 3.964055 5.986245 7.085810 31 H 6.715090 5.640871 4.982379 6.952917 8.599544 32 H 7.042949 6.008078 5.038755 7.020999 9.134959 33 H 6.166604 5.121185 4.095686 6.133522 8.308426 34 H 4.700692 3.496312 2.773171 5.010838 6.733942 35 C 5.211183 4.097454 4.437044 6.165405 6.421628 36 C 6.692580 5.524875 5.744908 7.629558 7.906912 37 H 7.274779 6.222765 6.575372 8.265921 8.246218 38 H 7.226577 6.003566 6.073855 8.092775 8.574365 39 H 7.021282 5.807395 5.965136 7.941992 8.301310 40 H 5.032199 4.093031 4.558536 5.995718 6.040719 11 12 13 14 15 11 H 0.000000 12 H 2.477872 0.000000 13 C 5.735362 3.722730 0.000000 14 C 7.120549 5.011829 1.397862 0.000000 15 C 7.970835 5.959636 2.422109 1.391560 0.000000 16 C 7.662937 5.899838 2.799648 2.410851 1.390394 17 C 6.401454 4.858504 2.420301 2.778959 2.405964 18 C 5.303544 3.628155 1.396791 2.406623 2.779719 19 H 4.305959 2.942312 2.153013 3.391624 3.862527 20 H 6.427561 5.212822 3.398829 3.862579 3.389704 21 H 8.539361 6.864753 3.883274 3.393383 2.149481 22 H 9.027443 6.955336 3.400725 2.146040 1.083691 23 H 7.672837 5.482930 2.155968 1.082969 2.141167 24 C 6.289026 4.577676 2.878452 3.257583 4.580155 25 C 7.044306 5.541838 3.207294 3.342701 4.425121 26 C 8.209634 6.821861 4.553097 4.473474 5.443961 27 C 8.678327 7.264983 5.409865 5.324956 6.416063 28 C 8.087281 6.567864 5.224441 5.271772 6.523760 29 C 6.902633 5.226270 4.101600 4.349131 5.696769 30 H 6.645726 4.896099 4.403727 4.748300 6.129620 31 H 8.702513 7.220551 6.170735 6.197950 7.460126 32 H 9.663706 8.325690 6.448858 6.278154 7.291444 33 H 8.905116 7.629643 5.138310 4.957231 5.714508 34 H 6.919995 5.498252 2.811304 2.983891 3.849165 35 C 5.081527 2.716639 2.904457 3.627768 4.849854 36 C 6.418802 3.977249 3.445192 3.644547 4.701946 37 H 6.492719 4.111934 4.268994 4.537101 5.453531 38 H 7.244896 4.869279 4.104995 4.070617 5.170149 39 H 6.840475 4.365415 2.978817 2.895506 3.771664 40 H 4.647521 2.526428 3.838257 4.674238 5.909909 16 17 18 19 20 16 C 0.000000 17 C 1.391681 0.000000 18 C 2.411276 1.390254 0.000000 19 H 3.388457 2.141629 1.082875 0.000000 20 H 2.150560 1.083651 2.144807 2.459950 0.000000 21 H 1.083626 2.150719 3.393532 4.282156 2.479720 22 H 2.149791 3.390173 3.863386 4.946190 4.288243 23 H 3.386891 3.861773 3.392695 4.294037 4.945366 24 C 5.390685 5.170600 4.052707 4.351992 6.095827 25 C 5.203678 5.114234 4.223962 4.632727 6.010285 26 C 6.319256 6.372358 5.577789 6.001624 7.262913 27 C 7.408416 7.468624 6.564704 6.943110 8.401386 28 C 7.542771 7.511235 6.460459 6.765243 8.467641 29 C 6.632112 6.474863 5.332668 5.584709 7.418185 30 H 7.041416 6.818219 5.610988 5.781010 7.743782 31 H 8.523666 8.506527 7.430045 7.707321 9.471803 32 H 8.310627 8.438981 7.590744 7.983837 9.365621 33 H 6.516609 6.649809 6.024802 6.485133 7.482285 34 H 4.434993 4.313943 3.577076 4.035578 5.150128 35 C 5.413628 4.963857 3.772612 3.852492 5.770051 36 C 5.448210 5.322639 4.407501 4.753266 6.196893 37 H 6.061394 5.870485 5.019191 5.254852 6.640068 38 H 6.110981 6.139544 5.240252 5.654964 7.080526 39 H 4.547258 4.604441 3.909338 4.459896 5.514624 40 H 6.409490 5.835159 4.573637 4.438350 6.555573 21 22 23 24 25 21 H 0.000000 22 H 2.478882 0.000000 23 H 4.280481 2.458759 0.000000 24 C 6.427061 5.187212 2.922764 0.000000 25 C 6.146716 4.943120 3.080618 1.398290 0.000000 26 C 7.181160 5.765155 4.013400 2.422221 1.391230 27 C 8.306947 6.676050 4.670514 2.799964 2.411915 28 C 8.518052 6.856792 4.565124 2.422541 2.781384 29 C 7.662012 6.176863 3.766515 1.395020 2.404630 30 H 8.091755 6.638160 4.183314 2.141711 3.384907 31 H 9.499682 7.742654 5.423092 3.401774 3.865224 32 H 9.160066 7.455559 5.580514 3.883714 3.393865 33 H 7.272258 5.952029 4.581892 3.402213 2.147559 34 H 5.331661 4.448981 3.042355 2.157073 1.083809 35 C 6.449638 5.591788 3.607312 3.102245 4.354202 36 C 6.386956 5.221918 3.427525 3.913177 5.071880 37 H 6.937181 5.968026 4.421366 4.939067 6.129659 38 H 7.035088 5.527237 3.558447 3.935761 5.101831 39 H 5.427860 4.235533 2.772355 4.067486 5.002851 40 H 7.449310 6.671125 4.632018 3.596721 4.932526 26 27 28 29 30 26 C 0.000000 27 C 1.392297 0.000000 28 C 2.407913 1.390988 0.000000 29 C 2.777737 2.409185 1.391451 0.000000 30 H 3.862916 3.395004 2.153875 1.085296 0.000000 31 H 3.391655 2.149915 1.083856 2.148447 2.480307 32 H 2.150348 1.083753 2.150351 3.392527 4.292523 33 H 1.084049 2.150550 3.391186 3.861769 4.946910 34 H 2.141517 3.389028 3.865105 3.391571 4.285086 35 C 5.500741 5.685766 4.800054 3.425681 2.937285 36 C 6.109773 6.214976 5.314853 4.077733 3.552675 37 H 7.185576 7.255774 6.286693 5.044892 4.392175 38 H 5.936605 5.830055 4.843333 3.772268 3.178835 39 H 6.082328 6.370272 5.667668 4.486791 4.194453 40 H 5.997164 6.026825 4.999105 3.655036 2.947225 31 32 33 34 35 31 H 0.000000 32 H 2.479131 0.000000 33 H 4.288685 2.477625 0.000000 34 H 4.948939 4.281816 2.461248 0.000000 35 C 5.364283 6.732377 6.453409 4.654662 0.000000 36 C 5.775547 7.200767 7.039236 5.387086 1.510694 37 H 6.663085 8.233080 8.123274 6.412502 2.148206 38 H 5.155750 6.734282 6.898480 5.593813 2.210786 39 H 6.245673 7.353878 6.906999 5.150194 2.170488 40 H 5.421906 7.042001 6.997082 5.328759 1.085053 36 37 38 39 40 36 C 0.000000 37 H 1.094607 0.000000 38 H 1.099669 1.759051 0.000000 39 H 1.094225 1.750903 1.760731 0.000000 40 H 2.235207 2.522857 2.742687 3.117397 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.058157 0.062342 0.769080 2 6 0 -1.775575 0.018467 0.128931 3 6 0 -2.735846 0.837072 0.733807 4 6 0 -4.048099 0.842246 0.275017 5 6 0 -4.417207 0.039231 -0.799498 6 6 0 -3.468775 -0.775095 -1.408560 7 6 0 -2.156835 -0.788146 -0.946687 8 1 0 -1.435853 -1.440058 -1.420903 9 1 0 -3.749868 -1.408567 -2.241592 10 1 0 -5.439701 0.046040 -1.158668 11 1 0 -4.782421 1.476680 0.757399 12 1 0 -2.441237 1.459665 1.568828 13 6 0 0.888589 1.380190 -0.093898 14 6 0 2.286344 1.362910 -0.092212 15 6 0 3.006922 2.414658 -0.649914 16 6 0 2.339666 3.486990 -1.231352 17 6 0 0.948218 3.508124 -1.245506 18 6 0 0.227773 2.465786 -0.673405 19 1 0 -0.854551 2.499655 -0.680183 20 1 0 0.421485 4.338511 -1.700818 21 1 0 2.900780 4.302220 -1.672710 22 1 0 4.090243 2.392099 -0.632771 23 1 0 2.819678 0.524972 0.339339 24 6 0 0.719733 -1.489036 0.062658 25 6 0 1.234864 -1.598055 -1.232707 26 6 0 1.794982 -2.793290 -1.672253 27 6 0 1.849303 -3.893787 -0.821109 28 6 0 1.345217 -3.793461 0.471439 29 6 0 0.788933 -2.595575 0.909335 30 1 0 0.409031 -2.505565 1.921975 31 1 0 1.391184 -4.644881 1.140554 32 1 0 2.289329 -4.823206 -1.163275 33 1 0 2.192142 -2.865223 -2.678360 34 1 0 1.205675 -0.747515 -1.903804 35 6 0 -0.118474 0.340022 2.423988 36 6 0 1.069629 0.709903 3.280607 37 1 0 0.736300 1.253197 4.170488 38 1 0 1.664781 -0.142834 3.638247 39 1 0 1.759166 1.377330 2.754863 40 1 0 -0.980000 -0.102565 2.913098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973348 0.2863610 0.2002387 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.5088899843 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.23D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.63D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.001323 0.000453 0.002750 Ang= 0.35 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11146157 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0036 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 15 0.000131637 0.000117355 -0.000112771 2 6 0.000022381 -0.000075411 0.000073843 3 6 -0.000025346 -0.000092227 0.000007248 4 6 0.000002295 0.000007239 0.000024176 5 6 0.000027469 -0.000019399 0.000013286 6 6 -0.000027657 0.000009038 -0.000055675 7 6 0.000031719 0.000071815 -0.000041011 8 1 -0.000054109 0.000015088 -0.000066389 9 1 0.000002487 0.000002125 -0.000005613 10 1 -0.000005559 0.000012114 -0.000004768 11 1 0.000003958 -0.000010346 -0.000009074 12 1 0.000016000 0.000034534 -0.000008315 13 6 -0.000026488 -0.000158718 0.000201198 14 6 0.000064448 0.000080682 -0.000051513 15 6 0.000021561 -0.000096021 0.000018315 16 6 0.000026379 -0.000021423 0.000017005 17 6 -0.000012660 -0.000063212 -0.000029276 18 6 0.000113893 0.000117304 0.000035775 19 1 -0.000033629 0.000079963 -0.000042544 20 1 -0.000010260 -0.000004036 0.000001981 21 1 -0.000020033 0.000001418 0.000002259 22 1 -0.000006750 -0.000000983 0.000011131 23 1 -0.000165214 -0.000075387 -0.000075927 24 6 0.000251805 -0.000133656 -0.000131400 25 6 -0.000008387 0.000035629 0.000064321 26 6 -0.000000604 0.000016100 0.000033582 27 6 0.000018603 -0.000000564 0.000002348 28 6 -0.000003817 0.000014258 0.000001451 29 6 -0.000061199 -0.000023444 0.000063147 30 1 0.000025995 0.000014180 -0.000017809 31 1 -0.000004359 -0.000004914 -0.000003092 32 1 0.000003861 -0.000011138 -0.000002701 33 1 0.000006580 -0.000000351 -0.000004313 34 1 0.000025817 -0.000004940 0.000014881 35 6 -0.000239702 -0.000051492 -0.000028636 36 6 0.000039830 0.000068291 0.000177386 37 1 -0.000011200 0.000045666 0.000018129 38 1 -0.000045566 -0.000015227 -0.000014644 39 1 -0.000087321 0.000087969 0.000046328 40 1 0.000013141 0.000032119 -0.000122321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251805 RMS 0.000065504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401641 RMS 0.000082099 Search for a local minimum. Step number 16 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -3.90D-05 DEPred=-3.80D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.1258D+00 5.0946D-01 Trust test= 1.03D+00 RLast= 1.70D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00277 0.00565 0.00662 0.00890 Eigenvalues --- 0.01109 0.01653 0.01751 0.01791 0.02114 Eigenvalues --- 0.02121 0.02154 0.02176 0.02181 0.02188 Eigenvalues --- 0.02193 0.02200 0.02204 0.02209 0.02214 Eigenvalues --- 0.02218 0.02222 0.02224 0.02226 0.02234 Eigenvalues --- 0.02300 0.02325 0.02347 0.02373 0.02382 Eigenvalues --- 0.02398 0.02402 0.02479 0.05935 0.06433 Eigenvalues --- 0.06644 0.07067 0.08049 0.12620 0.15306 Eigenvalues --- 0.15645 0.15942 0.15980 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16009 0.16013 0.16021 Eigenvalues --- 0.16072 0.16243 0.16582 0.17832 0.18955 Eigenvalues --- 0.21974 0.21999 0.22002 0.22011 0.22030 Eigenvalues --- 0.22115 0.23348 0.23398 0.23586 0.24105 Eigenvalues --- 0.24663 0.24927 0.25199 0.25738 0.27664 Eigenvalues --- 0.28162 0.32477 0.34685 0.34830 0.34957 Eigenvalues --- 0.35550 0.35589 0.35637 0.35640 0.35654 Eigenvalues --- 0.35670 0.35673 0.35676 0.35686 0.35752 Eigenvalues --- 0.35782 0.35799 0.35814 0.35868 0.36368 Eigenvalues --- 0.36746 0.42189 0.42322 0.42635 0.42722 Eigenvalues --- 0.43978 0.44481 0.46011 0.46246 0.46502 Eigenvalues --- 0.46578 0.47062 0.47115 0.47541 0.47752 Eigenvalues --- 0.48061 0.48926 0.49622 0.51926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.17190489D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33792 -0.41606 0.12196 -0.14312 -0.25753 RFO-DIIS coefs: 0.35080 -0.20221 -0.04467 0.25620 -0.00330 Iteration 1 RMS(Cart)= 0.01436294 RMS(Int)= 0.00009615 Iteration 2 RMS(Cart)= 0.00008931 RMS(Int)= 0.00008030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46456 -0.00007 -0.00016 0.00036 0.00020 3.46477 R2 3.47308 -0.00017 -0.00189 0.00083 -0.00106 3.47202 R3 3.54086 -0.00024 0.00019 -0.00060 -0.00041 3.54045 R4 3.17309 -0.00036 0.00023 -0.00099 -0.00076 3.17233 R5 2.64434 -0.00001 -0.00013 0.00000 -0.00012 2.64422 R6 2.64085 -0.00005 0.00013 -0.00008 0.00005 2.64090 R7 2.62701 0.00001 0.00007 -0.00001 0.00006 2.62707 R8 2.04552 0.00001 0.00004 0.00001 0.00004 2.04556 R9 2.62914 0.00002 -0.00006 0.00001 -0.00005 2.62909 R10 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R11 2.62774 0.00005 0.00007 0.00003 0.00010 2.62785 R12 2.04802 -0.00000 0.00001 -0.00001 -0.00000 2.04801 R13 2.62847 -0.00005 -0.00009 -0.00003 -0.00012 2.62835 R14 2.04775 -0.00000 -0.00001 0.00001 -0.00000 2.04775 R15 2.04378 0.00008 -0.00000 0.00005 0.00005 2.04383 R16 2.64158 0.00008 -0.00006 0.00012 0.00005 2.64163 R17 2.63955 0.00011 -0.00014 0.00024 0.00010 2.63965 R18 2.62967 -0.00011 0.00010 -0.00009 0.00001 2.62968 R19 2.04651 0.00017 0.00026 0.00004 0.00030 2.04681 R20 2.62746 -0.00001 0.00000 -0.00009 -0.00009 2.62737 R21 2.04788 -0.00001 0.00001 -0.00002 -0.00002 2.04786 R22 2.62990 -0.00001 0.00008 0.00003 0.00011 2.63001 R23 2.04776 -0.00001 -0.00000 0.00000 -0.00000 2.04776 R24 2.62720 -0.00006 0.00000 -0.00019 -0.00019 2.62701 R25 2.04780 -0.00001 -0.00001 -0.00001 -0.00001 2.04779 R26 2.04634 -0.00006 0.00008 -0.00008 -0.00000 2.04634 R27 2.64238 -0.00002 0.00001 0.00012 0.00012 2.64251 R28 2.63620 -0.00001 -0.00016 -0.00006 -0.00022 2.63598 R29 2.62904 -0.00002 0.00000 -0.00007 -0.00007 2.62897 R30 2.04810 0.00001 0.00002 0.00005 0.00007 2.04817 R31 2.63106 0.00002 0.00002 0.00007 0.00009 2.63115 R32 2.04855 -0.00000 -0.00000 0.00001 0.00000 2.04856 R33 2.62859 -0.00000 -0.00007 -0.00002 -0.00009 2.62850 R34 2.04800 -0.00000 0.00000 -0.00000 0.00000 2.04800 R35 2.62946 -0.00001 0.00009 0.00000 0.00010 2.62956 R36 2.04819 0.00001 0.00002 -0.00001 0.00002 2.04821 R37 2.05091 0.00000 -0.00001 0.00002 0.00001 2.05092 R38 2.85480 -0.00027 0.00006 -0.00045 -0.00039 2.85441 R39 2.05045 -0.00010 0.00042 -0.00058 -0.00016 2.05029 R40 2.06851 -0.00003 -0.00004 0.00006 0.00002 2.06852 R41 2.07807 0.00004 0.00006 -0.00005 0.00000 2.07808 R42 2.06778 0.00004 0.00028 -0.00017 0.00011 2.06789 A1 1.91321 0.00013 0.00175 -0.00029 0.00149 1.91470 A2 1.81053 -0.00012 -0.00084 0.00014 -0.00073 1.80980 A3 1.89066 0.00015 0.00266 -0.00094 0.00172 1.89238 A4 1.77501 0.00004 0.00070 -0.00042 0.00029 1.77530 A5 1.94196 -0.00015 -0.00357 0.00175 -0.00179 1.94018 A6 2.12164 -0.00003 -0.00042 -0.00032 -0.00075 2.12089 A7 2.06907 0.00020 -0.00016 0.00029 0.00014 2.06920 A8 2.13901 -0.00028 0.00004 -0.00025 -0.00021 2.13880 A9 2.07504 0.00008 0.00011 -0.00005 0.00006 2.07510 A10 2.10285 -0.00005 -0.00002 0.00004 0.00002 2.10287 A11 2.07506 0.00002 -0.00016 0.00003 -0.00012 2.07493 A12 2.10525 0.00003 0.00018 -0.00007 0.00010 2.10535 A13 2.09807 -0.00002 -0.00008 0.00000 -0.00007 2.09799 A14 2.08852 -0.00000 0.00008 -0.00008 0.00000 2.08852 A15 2.09660 0.00002 -0.00001 0.00008 0.00007 2.09667 A16 2.08902 0.00001 0.00010 -0.00007 0.00003 2.08904 A17 2.09744 0.00000 -0.00011 0.00013 0.00002 2.09746 A18 2.09673 -0.00002 0.00001 -0.00006 -0.00005 2.09668 A19 2.09830 -0.00001 -0.00002 0.00003 0.00002 2.09832 A20 2.09686 0.00001 0.00001 -0.00003 -0.00002 2.09684 A21 2.08800 -0.00000 0.00001 -0.00001 0.00000 2.08801 A22 2.10307 -0.00003 -0.00010 0.00003 -0.00006 2.10301 A23 2.09848 -0.00001 0.00007 0.00002 0.00009 2.09857 A24 2.08155 0.00004 0.00003 -0.00007 -0.00004 2.08152 A25 2.10094 -0.00040 -0.00200 0.00099 -0.00099 2.09996 A26 2.10412 0.00040 0.00125 -0.00072 0.00055 2.10468 A27 2.07507 0.00000 0.00049 -0.00030 0.00020 2.07527 A28 2.10360 -0.00000 -0.00028 0.00018 -0.00010 2.10350 A29 2.09726 -0.00001 -0.00016 0.00001 -0.00014 2.09712 A30 2.08230 0.00001 0.00044 -0.00019 0.00025 2.08255 A31 2.09671 0.00000 -0.00012 0.00002 -0.00009 2.09661 A32 2.08929 -0.00000 0.00014 -0.00005 0.00009 2.08938 A33 2.09718 0.00000 -0.00002 0.00003 0.00000 2.09718 A34 2.08954 0.00002 0.00025 -0.00010 0.00016 2.08970 A35 2.09676 -0.00002 -0.00019 0.00010 -0.00009 2.09667 A36 2.09689 -0.00001 -0.00007 -0.00000 -0.00007 2.09682 A37 2.09735 0.00003 -0.00011 0.00011 -0.00000 2.09734 A38 2.09659 -0.00001 -0.00001 -0.00002 -0.00004 2.09656 A39 2.08925 -0.00002 0.00013 -0.00009 0.00004 2.08928 A40 2.10397 -0.00006 -0.00024 0.00008 -0.00017 2.10381 A41 2.09412 0.00008 -0.00018 0.00025 0.00007 2.09418 A42 2.08509 -0.00002 0.00042 -0.00033 0.00010 2.08519 A43 2.17336 -0.00013 -0.00095 0.00043 -0.00050 2.17286 A44 2.03590 0.00009 0.00087 -0.00043 0.00047 2.03637 A45 2.07389 0.00004 0.00004 0.00000 0.00005 2.07394 A46 2.10364 -0.00002 0.00005 0.00001 0.00005 2.10370 A47 2.09730 -0.00002 -0.00005 -0.00003 -0.00008 2.09722 A48 2.08223 0.00004 -0.00000 0.00003 0.00003 2.08225 A49 2.09628 -0.00002 -0.00009 -0.00004 -0.00012 2.09616 A50 2.09178 0.00001 0.00005 0.00005 0.00009 2.09187 A51 2.09512 0.00001 0.00004 -0.00001 0.00003 2.09515 A52 2.09083 0.00002 0.00002 0.00003 0.00005 2.09088 A53 2.09519 0.00000 0.00006 -0.00002 0.00004 2.09523 A54 2.09714 -0.00002 -0.00008 -0.00001 -0.00009 2.09705 A55 2.09371 -0.00001 0.00005 -0.00000 0.00004 2.09375 A56 2.09628 0.00000 -0.00012 0.00006 -0.00005 2.09622 A57 2.09317 0.00001 0.00007 -0.00006 0.00001 2.09319 A58 2.10795 -0.00002 -0.00006 -0.00001 -0.00007 2.10788 A59 2.07504 -0.00001 -0.00014 -0.00012 -0.00026 2.07478 A60 2.10015 0.00003 0.00019 0.00013 0.00033 2.10048 A61 2.17864 -0.00040 -0.00206 0.00003 -0.00138 2.17725 A62 1.98814 0.00026 0.00182 0.00045 0.00295 1.99110 A63 2.05863 0.00014 0.00132 -0.00057 0.00143 2.06006 A64 1.92092 0.00002 0.00032 0.00045 0.00077 1.92169 A65 2.00445 0.00000 0.00019 -0.00074 -0.00055 2.00391 A66 1.95249 -0.00017 -0.00123 0.00049 -0.00075 1.95174 A67 1.86011 0.00004 0.00014 0.00008 0.00022 1.86033 A68 1.85434 0.00007 0.00110 -0.00044 0.00066 1.85500 A69 1.86314 0.00005 -0.00039 0.00016 -0.00024 1.86290 D1 -1.54243 -0.00003 -0.00522 -0.00230 -0.00753 -1.54996 D2 1.58632 -0.00004 -0.00587 -0.00251 -0.00839 1.57793 D3 2.85606 -0.00006 -0.00628 -0.00179 -0.00808 2.84798 D4 -0.29837 -0.00007 -0.00694 -0.00199 -0.00894 -0.30731 D5 0.57955 -0.00004 -0.00682 -0.00092 -0.00773 0.57182 D6 -2.57488 -0.00005 -0.00747 -0.00113 -0.00859 -2.58347 D7 -2.80493 0.00010 0.01553 -0.00040 0.01513 -2.78980 D8 0.42149 0.00012 0.01819 0.00012 0.01831 0.43980 D9 -0.89650 0.00002 0.01551 -0.00053 0.01496 -0.88154 D10 2.32992 0.00004 0.01817 -0.00001 0.01814 2.34806 D11 1.38739 -0.00008 0.01329 -0.00015 0.01315 1.40054 D12 -1.66937 -0.00006 0.01594 0.00037 0.01633 -1.65305 D13 1.42686 -0.00003 -0.01018 0.00027 -0.00990 1.41696 D14 -1.72448 0.00002 -0.00822 0.00102 -0.00720 -1.73168 D15 -0.55939 -0.00014 -0.01204 0.00069 -0.01137 -0.57076 D16 2.57246 -0.00010 -0.01009 0.00143 -0.00867 2.56379 D17 -2.72689 0.00005 -0.00764 -0.00109 -0.00872 -2.73561 D18 0.40496 0.00009 -0.00568 -0.00034 -0.00601 0.39894 D19 -2.92475 -0.00001 0.01196 -0.00107 0.01090 -2.91385 D20 0.58478 -0.00004 0.00183 -0.00068 0.00120 0.58598 D21 -0.82055 0.00015 0.01375 -0.00096 0.01276 -0.80779 D22 2.68898 0.00013 0.00362 -0.00057 0.00305 2.69203 D23 1.26748 0.00005 0.01114 -0.00019 0.01091 1.27839 D24 -1.50618 0.00002 0.00101 0.00020 0.00121 -1.50497 D25 3.13416 -0.00001 -0.00067 -0.00014 -0.00080 3.13336 D26 -0.01549 0.00001 -0.00048 0.00013 -0.00035 -0.01584 D27 0.00493 0.00001 -0.00003 0.00006 0.00003 0.00496 D28 3.13846 0.00002 0.00015 0.00033 0.00048 3.13894 D29 -3.12710 0.00000 0.00097 0.00012 0.00108 -3.12601 D30 0.02870 0.00000 0.00065 0.00065 0.00130 0.03000 D31 0.00162 -0.00000 0.00031 -0.00009 0.00022 0.00184 D32 -3.12577 -0.00001 -0.00001 0.00045 0.00044 -3.12533 D33 -0.00892 -0.00000 0.00003 -0.00028 -0.00025 -0.00916 D34 3.13476 0.00000 -0.00019 0.00000 -0.00018 3.13458 D35 3.14088 -0.00002 -0.00015 -0.00055 -0.00071 3.14017 D36 0.00137 -0.00002 -0.00037 -0.00027 -0.00065 0.00072 D37 0.00628 -0.00000 -0.00030 0.00052 0.00022 0.00649 D38 -3.13826 0.00001 -0.00002 0.00028 0.00026 -3.13799 D39 -3.13741 -0.00001 -0.00008 0.00024 0.00015 -3.13726 D40 0.00124 0.00000 0.00020 0.00000 0.00020 0.00144 D41 0.00026 0.00000 0.00058 -0.00055 0.00003 0.00029 D42 3.13421 0.00001 0.00029 -0.00031 -0.00002 3.13419 D43 -3.13840 -0.00000 0.00029 -0.00031 -0.00002 -3.13841 D44 -0.00445 -0.00000 0.00001 -0.00007 -0.00006 -0.00451 D45 -0.00421 -0.00000 -0.00058 0.00033 -0.00025 -0.00446 D46 3.12331 0.00000 -0.00027 -0.00020 -0.00046 3.12285 D47 -3.13820 -0.00000 -0.00030 0.00010 -0.00020 -3.13840 D48 -0.01067 0.00000 0.00002 -0.00043 -0.00042 -0.01109 D49 -3.04998 0.00003 0.00218 0.00132 0.00351 -3.04647 D50 0.09813 0.00005 0.00241 0.00143 0.00386 0.10199 D51 0.00818 0.00003 -0.00038 0.00079 0.00040 0.00858 D52 -3.12689 0.00005 -0.00015 0.00090 0.00075 -3.12614 D53 3.06413 -0.00006 -0.00184 -0.00131 -0.00314 3.06100 D54 -0.07839 -0.00007 -0.00211 -0.00135 -0.00345 -0.08184 D55 0.00612 -0.00002 0.00092 -0.00086 0.00006 0.00618 D56 -3.13640 -0.00003 0.00064 -0.00090 -0.00026 -3.13666 D57 -0.01491 -0.00002 -0.00042 -0.00008 -0.00049 -0.01540 D58 3.13124 0.00000 -0.00018 -0.00006 -0.00024 3.13101 D59 3.12022 -0.00004 -0.00065 -0.00019 -0.00084 3.11938 D60 -0.01682 -0.00002 -0.00042 -0.00017 -0.00058 -0.01740 D61 0.00723 -0.00000 0.00069 -0.00057 0.00013 0.00735 D62 -3.13304 0.00002 0.00053 0.00004 0.00056 -3.13248 D63 -3.13895 -0.00003 0.00046 -0.00059 -0.00013 -3.13907 D64 0.00397 -0.00000 0.00029 0.00001 0.00031 0.00428 D65 0.00703 0.00001 -0.00016 0.00049 0.00033 0.00736 D66 -3.13686 0.00002 0.00010 0.00033 0.00044 -3.13642 D67 -3.13589 -0.00001 0.00000 -0.00011 -0.00010 -3.13600 D68 0.00340 -0.00001 0.00027 -0.00027 0.00000 0.00341 D69 -0.01377 -0.00000 -0.00065 0.00023 -0.00042 -0.01419 D70 3.12875 0.00000 -0.00037 0.00026 -0.00010 3.12864 D71 3.13011 -0.00000 -0.00091 0.00038 -0.00053 3.12958 D72 -0.01056 0.00000 -0.00064 0.00042 -0.00021 -0.01077 D73 -3.14122 0.00003 0.00092 0.00143 0.00235 -3.13887 D74 0.00579 0.00003 0.00136 0.00117 0.00253 0.00832 D75 0.01031 -0.00001 -0.00107 0.00067 -0.00040 0.00991 D76 -3.12586 -0.00002 -0.00063 0.00041 -0.00023 -3.12608 D77 3.13733 -0.00002 -0.00055 -0.00139 -0.00193 3.13540 D78 -0.01380 -0.00004 -0.00140 -0.00082 -0.00221 -0.01601 D79 -0.01343 0.00002 0.00129 -0.00069 0.00060 -0.01282 D80 3.11862 0.00000 0.00045 -0.00011 0.00033 3.11895 D81 -0.00212 -0.00000 0.00040 -0.00038 0.00002 -0.00211 D82 -3.14036 0.00000 0.00037 -0.00019 0.00018 -3.14018 D83 3.13409 0.00001 -0.00003 -0.00013 -0.00016 3.13393 D84 -0.00414 0.00001 -0.00006 0.00007 0.00001 -0.00414 D85 -0.00316 0.00001 0.00007 0.00011 0.00018 -0.00298 D86 -3.13745 0.00001 -0.00007 0.00019 0.00011 -3.13734 D87 3.13507 0.00000 0.00010 -0.00009 0.00001 3.13508 D88 0.00078 0.00000 -0.00004 -0.00001 -0.00005 0.00073 D89 0.00010 -0.00000 0.00014 -0.00012 0.00002 0.00012 D90 -3.13412 -0.00000 -0.00008 -0.00003 -0.00011 -3.13423 D91 3.13438 0.00000 0.00029 -0.00020 0.00009 3.13446 D92 0.00016 0.00000 0.00007 -0.00011 -0.00004 0.00011 D93 0.00833 -0.00001 -0.00083 0.00042 -0.00042 0.00791 D94 -3.12359 0.00001 0.00003 -0.00016 -0.00013 -3.12372 D95 -3.14063 -0.00001 -0.00062 0.00033 -0.00029 -3.14092 D96 0.01065 0.00001 0.00024 -0.00025 -0.00000 0.01064 D97 2.70383 -0.00007 -0.01340 0.00026 -0.01309 2.69074 D98 -1.48057 -0.00000 -0.01283 0.00018 -0.01261 -1.49318 D99 0.64657 -0.00007 -0.01420 0.00021 -0.01394 0.63264 D100 -0.81919 -0.00003 -0.00278 0.00005 -0.00278 -0.82197 D101 1.27960 0.00004 -0.00221 -0.00003 -0.00229 1.27730 D102 -2.87644 -0.00002 -0.00357 0.00000 -0.00362 -2.88007 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.061672 0.001800 NO RMS Displacement 0.014368 0.001200 NO Predicted change in Energy=-1.222532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.028774 -0.174541 0.012440 2 6 0 -0.124768 -0.063149 1.836077 3 6 0 1.009074 -0.307011 2.618929 4 6 0 0.940374 -0.223860 4.004924 5 6 0 -0.257077 0.114173 4.627362 6 6 0 -1.388114 0.361216 3.856985 7 6 0 -1.324320 0.270870 2.470523 8 1 0 -2.217644 0.449072 1.887462 9 1 0 -2.326217 0.618335 4.334572 10 1 0 -0.309232 0.182117 5.707732 11 1 0 1.825129 -0.421783 4.598610 12 1 0 1.937518 -0.568151 2.127476 13 6 0 0.523759 1.458583 -0.668455 14 6 0 0.304916 1.756761 -2.016525 15 6 0 0.778580 2.945500 -2.563327 16 6 0 1.460009 3.857831 -1.765599 17 6 0 1.674092 3.573340 -0.420173 18 6 0 1.216467 2.378132 0.122590 19 1 0 1.399793 2.162954 1.167916 20 1 0 2.200226 4.282003 0.208526 21 1 0 1.821488 4.787337 -2.189386 22 1 0 0.610066 3.158888 -3.612342 23 1 0 -0.242278 1.064809 -2.644971 24 6 0 -1.745271 -0.309654 -0.574598 25 6 0 -2.612898 0.775926 -0.729947 26 6 0 -3.918240 0.580168 -1.169463 27 6 0 -4.371598 -0.703484 -1.461571 28 6 0 -3.514341 -1.789136 -1.316023 29 6 0 -2.208232 -1.589681 -0.879476 30 1 0 -1.529045 -2.430275 -0.779560 31 1 0 -3.859973 -2.789753 -1.548549 32 1 0 -5.387427 -0.854563 -1.807678 33 1 0 -4.581131 1.429788 -1.287289 34 1 0 -2.271326 1.781425 -0.513111 35 6 0 1.166366 -1.353650 -0.353215 36 6 0 1.785968 -1.559158 -1.715359 37 1 0 2.769209 -2.029505 -1.614381 38 1 0 1.202256 -2.194989 -2.396736 39 1 0 1.951667 -0.610125 -2.234332 40 1 0 1.184111 -2.183498 0.345493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833476 0.000000 3 C 2.787889 1.399259 0.000000 4 C 4.095531 2.421622 1.390185 0.000000 5 C 4.632772 2.800040 2.411294 1.391252 0.000000 6 C 4.132207 2.420785 2.779536 2.405422 1.390596 7 C 2.841026 1.397504 2.408464 2.779924 2.411538 8 H 2.991822 2.155259 3.393880 3.861290 3.385711 9 H 4.985525 3.399011 3.863142 3.389480 2.149709 10 H 5.716451 3.883800 3.393801 2.150788 1.083760 11 H 4.931630 3.400340 2.144354 1.083711 2.150269 12 H 2.876041 2.143120 1.082464 2.153519 3.395769 13 C 1.837314 3.001488 3.762944 4.984441 5.519313 14 C 2.814761 4.282433 5.122736 6.370597 6.866962 15 C 4.114783 5.405807 6.122722 7.294719 7.797115 16 C 4.633560 5.554968 6.064102 7.087253 7.604822 17 C 4.115925 4.642263 4.973481 5.876951 6.416608 18 C 2.817603 3.270290 3.672154 4.681784 5.252600 19 H 2.945964 2.779615 2.891163 3.735848 4.348619 20 H 4.961294 5.189881 5.318640 6.025169 6.552500 21 H 5.716825 6.596929 7.052113 8.016105 8.522145 22 H 4.958699 6.372344 7.141457 8.341153 8.826945 23 H 2.944706 4.622325 5.581793 6.876077 7.334218 24 C 1.873527 2.915158 4.217231 5.309620 5.427222 25 C 2.903956 3.671419 5.050387 6.003692 5.889701 26 C 4.188723 4.882372 6.278330 7.143309 6.872005 27 C 4.670735 5.414802 6.764563 7.637385 7.394117 28 C 4.114048 4.940037 6.175907 7.113863 7.039615 29 C 2.793265 3.747713 4.922920 5.969635 6.085671 30 H 2.853490 3.796952 4.743420 5.818727 6.109577 31 H 4.939471 5.730778 6.873100 7.776129 7.717223 32 H 5.754172 6.449719 7.798070 8.615404 8.286658 33 H 5.051177 5.642999 7.037429 7.824901 7.443882 34 H 3.064713 3.678158 4.993222 5.894813 5.767269 35 C 1.678725 2.850512 3.154970 4.507868 5.383943 36 C 2.826691 4.301354 4.577935 5.934617 6.870530 37 H 3.687468 4.913992 4.897548 6.179124 7.260380 38 H 3.356099 4.921630 5.362712 6.703371 7.536567 39 H 2.989186 4.602064 4.953232 6.332474 7.244722 40 H 2.341289 2.903598 2.953024 4.158247 5.068601 6 7 8 9 10 6 C 0.000000 7 C 1.390865 0.000000 8 H 2.138892 1.081548 0.000000 9 H 1.083622 2.144576 2.455358 0.000000 10 H 2.149728 3.393789 4.278758 2.478726 0.000000 11 H 3.389399 3.863619 4.944970 4.287801 2.479989 12 H 3.861962 3.385443 4.284592 4.945550 4.292904 13 C 5.033793 3.831350 3.881638 5.818819 6.555837 14 C 6.269929 4.999588 4.828506 6.968163 7.907011 15 C 7.252136 6.075811 5.917688 7.914320 8.788062 16 C 7.207744 6.209953 6.204001 7.876670 8.514210 17 C 6.163516 5.315347 5.498349 6.880562 7.279093 18 C 4.979708 4.050796 4.316152 5.778260 6.192257 19 H 4.271976 3.563364 4.067062 5.128032 5.239696 20 H 6.446705 5.798987 6.085045 7.136905 7.303952 21 H 8.151729 7.211750 7.194152 8.783284 9.386826 22 H 8.222563 7.005980 6.751807 8.844751 9.827007 23 H 6.639534 5.288614 4.982384 7.297682 8.399481 24 C 4.496282 3.128414 2.619263 5.029772 6.463105 25 C 4.765714 3.486908 2.667188 5.075074 6.863178 26 C 5.631577 4.480356 3.500572 5.729782 7.776837 27 C 6.190461 5.069185 4.145350 6.286976 8.287703 28 C 5.992066 4.835054 4.117440 6.255939 7.968168 29 C 5.187741 3.932613 3.436939 5.663528 7.080734 30 H 5.413856 4.230974 3.984698 6.006984 7.099120 31 H 6.727443 5.652423 4.999340 6.969833 8.607752 32 H 7.039960 6.006534 5.039946 7.019094 9.129303 33 H 6.148232 5.105983 4.077611 6.111334 8.290725 34 H 4.679187 3.475726 2.746051 4.985561 6.716136 35 C 5.214587 4.100742 4.440942 6.169458 6.424255 36 C 6.694300 5.526709 5.748236 7.632379 7.907224 37 H 7.275625 6.223757 6.578370 8.268280 8.245084 38 H 7.235553 6.012842 6.086143 8.104038 8.580073 39 H 7.014398 5.800337 5.957704 7.934728 8.295523 40 H 5.042071 4.102670 4.569467 6.007114 6.048125 11 12 13 14 15 11 H 0.000000 12 H 2.478015 0.000000 13 C 5.742065 3.731433 0.000000 14 C 7.128612 5.024276 1.397890 0.000000 15 C 7.982932 5.974321 2.422064 1.391564 0.000000 16 C 7.677992 5.913828 2.799407 2.410747 1.390346 17 C 6.416541 4.869482 2.420146 2.779018 2.406082 18 C 5.314579 3.635941 1.396842 2.406832 2.779892 19 H 4.316415 2.944289 2.153098 3.391816 3.862701 20 H 6.445087 5.222584 3.398725 3.862629 3.389762 21 H 8.556392 6.879681 3.883031 3.393268 2.149384 22 H 9.039764 6.971260 3.400729 2.146092 1.083682 23 H 7.678125 5.494936 2.156035 1.083126 2.141452 24 C 6.286685 4.575037 2.878189 3.248459 4.573936 25 C 7.037338 5.538745 3.210673 3.336308 4.423850 26 C 8.201272 6.817503 4.555653 4.465078 5.440383 27 C 8.672058 7.259788 5.409999 5.313244 6.407284 28 C 8.084706 6.562869 5.222382 5.258404 6.511660 29 C 6.902276 5.222310 4.098807 4.336757 5.685443 30 H 6.649003 4.892385 4.398815 4.735479 6.116038 31 H 8.701450 7.215232 6.167660 6.183533 7.445742 32 H 9.656542 8.319994 6.449077 6.266211 7.282248 33 H 8.894509 7.625298 5.142343 4.950974 5.714207 34 H 6.911206 5.496142 2.817953 2.982932 3.854917 35 C 5.081626 2.713948 2.901892 3.630888 4.849501 36 C 6.415712 3.971453 3.434522 3.644110 4.693168 37 H 6.486703 4.102287 4.254830 4.535446 5.441854 38 H 7.243418 4.863713 4.098281 4.070148 5.160609 39 H 6.836708 4.362033 2.961494 2.891604 3.758569 40 H 4.647962 2.520403 3.837826 4.677365 5.910356 16 17 18 19 20 16 C 0.000000 17 C 1.391739 0.000000 18 C 2.411240 1.390156 0.000000 19 H 3.388473 2.141601 1.082874 0.000000 20 H 2.150584 1.083643 2.144736 2.459978 0.000000 21 H 1.083625 2.150728 3.393457 4.282137 2.479675 22 H 2.149741 3.390261 3.863551 4.946355 4.288243 23 H 3.387041 3.861985 3.392956 4.294232 4.945564 24 C 5.390755 5.176247 4.059822 4.363665 6.104387 25 C 5.211457 5.128330 4.237679 4.650529 6.028223 26 C 6.326454 6.387072 5.591717 6.020800 7.282724 27 C 7.409836 7.478376 6.575135 6.959859 8.416245 28 C 7.538867 7.515220 6.466551 6.777734 8.475804 29 C 6.626959 6.476124 5.336313 5.593919 7.422595 30 H 7.031856 6.814150 5.610035 5.785198 7.741993 31 H 8.517023 8.508117 7.434379 7.718395 9.477503 32 H 8.312389 8.449648 7.601821 8.001621 9.381997 33 H 6.528365 6.668922 6.041462 6.506690 7.507289 34 H 4.450062 4.334273 3.595119 4.055679 5.173822 35 C 5.407457 4.953534 3.762326 3.838598 5.757170 36 C 5.427020 5.294578 4.382310 4.724037 6.163774 37 H 6.033042 5.832434 4.985513 5.214709 6.594078 38 H 6.091092 6.115804 5.221173 5.633599 7.052288 39 H 4.519299 4.568325 3.876245 4.423779 5.473778 40 H 6.405504 5.828165 4.567187 4.428831 6.546293 21 22 23 24 25 21 H 0.000000 22 H 2.478748 0.000000 23 H 4.280642 2.459159 0.000000 24 C 6.427179 5.177479 2.904235 0.000000 25 C 6.155092 4.937024 3.061145 1.398354 0.000000 26 C 7.189227 5.755259 3.990576 2.422280 1.391191 27 C 8.308619 6.660384 4.645275 2.799896 2.411837 28 C 8.513744 6.838622 4.540650 2.422434 2.781300 29 C 7.656426 6.161190 3.745432 1.394902 2.404623 30 H 8.081312 6.621118 4.165471 2.141448 3.384808 31 H 9.492205 7.721840 5.398843 3.401681 3.865148 32 H 9.162161 7.438718 5.554963 3.883647 3.393820 33 H 7.285632 5.945097 4.560938 3.402306 2.147581 34 H 5.347573 4.450288 3.029093 2.157111 1.083844 35 C 6.443014 5.594138 3.617370 3.101059 4.354292 36 C 6.364272 5.219315 3.444295 3.915641 5.076778 37 H 6.906384 5.964325 4.439138 4.941616 6.133493 38 H 7.012797 5.521991 3.574155 3.944946 5.114678 39 H 5.399218 4.231343 2.790596 4.063539 5.001956 40 H 7.444756 6.673460 4.639931 3.597101 4.932751 26 27 28 29 30 26 C 0.000000 27 C 1.392345 0.000000 28 C 2.407948 1.390940 0.000000 29 C 2.777852 2.409219 1.391502 0.000000 30 H 3.863036 3.395152 2.154124 1.085300 0.000000 31 H 3.391676 2.149847 1.083865 2.148506 2.480683 32 H 2.150415 1.083754 2.150256 3.392527 4.292669 33 H 1.084049 2.150611 3.391215 3.861885 4.947030 34 H 2.141528 3.389026 3.865056 3.391543 4.284904 35 C 5.500830 5.685087 4.798506 3.423532 2.933621 36 C 6.116593 6.221914 5.320304 4.080841 3.553010 37 H 7.192379 7.264490 6.295220 5.050588 4.396878 38 H 5.952073 5.845253 4.855816 3.781522 3.182865 39 H 6.083301 6.370994 5.666622 4.483294 4.188636 40 H 5.997243 6.026759 4.999160 3.655291 2.947518 31 32 33 34 35 31 H 0.000000 32 H 2.478956 0.000000 33 H 4.288689 2.477737 0.000000 34 H 4.948899 4.281872 2.461341 0.000000 35 C 5.362396 6.731772 6.453971 4.655318 0.000000 36 C 5.780903 7.208507 7.046772 5.391339 1.510489 37 H 6.672957 8.243092 8.130264 6.414279 2.148587 38 H 5.167139 6.750382 6.915017 5.605862 2.210230 39 H 6.244696 7.355548 6.909095 5.149348 2.169822 40 H 5.421966 7.041827 6.997130 5.328964 1.084968 36 37 38 39 40 36 C 0.000000 37 H 1.094616 0.000000 38 H 1.099671 1.759206 0.000000 39 H 1.094282 1.751386 1.760621 0.000000 40 H 2.235876 2.525343 2.742313 3.117714 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.057614 0.066250 0.767732 2 6 0 -1.775884 0.048863 0.128292 3 6 0 -2.724135 0.879255 0.735906 4 6 0 -4.036160 0.905175 0.277066 5 6 0 -4.416680 0.111555 -0.800410 6 6 0 -3.480095 -0.714408 -1.412252 7 6 0 -2.168669 -0.748405 -0.950178 8 1 0 -1.457330 -1.409448 -1.426376 9 1 0 -3.770253 -1.340672 -2.247620 10 1 0 -5.438846 0.134652 -1.159825 11 1 0 -4.761229 1.548462 0.761717 12 1 0 -2.420335 1.494879 1.572829 13 6 0 0.912902 1.363242 -0.099235 14 6 0 2.309717 1.309730 -0.111118 15 6 0 3.051982 2.346841 -0.667801 16 6 0 2.407145 3.440180 -1.235126 17 6 0 1.016576 3.497224 -1.236107 18 6 0 0.274812 2.469786 -0.664537 19 1 0 -0.806296 2.531498 -0.660809 20 1 0 0.507323 4.344087 -1.680817 21 1 0 2.984966 4.243819 -1.676182 22 1 0 4.134467 2.296375 -0.661145 23 1 0 2.825064 0.454576 0.308753 24 6 0 0.692020 -1.501597 0.067726 25 6 0 1.193724 -1.628043 -1.231388 26 6 0 1.730673 -2.835139 -1.667297 27 6 0 1.774945 -3.930310 -0.808656 28 6 0 1.283941 -3.812803 0.487423 29 6 0 0.750612 -2.603102 0.921545 30 1 0 0.380932 -2.499610 1.936682 31 1 0 1.322182 -4.660160 1.162173 32 1 0 2.197026 -4.869095 -1.147852 33 1 0 2.117756 -2.920551 -2.676274 34 1 0 1.172244 -0.781788 -1.908226 35 6 0 -0.109646 0.351835 2.421168 36 6 0 1.085253 0.717681 3.269666 37 1 0 0.762364 1.279142 4.152100 38 1 0 1.668920 -0.138271 3.638385 39 1 0 1.783024 1.366525 2.731547 40 1 0 -0.975976 -0.073517 2.916850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2974423 0.2864514 0.2001742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.6481902745 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.22D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.72D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999958 0.001466 -0.000405 0.009073 Ang= 1.05 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11147169 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0036 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 15 0.000127970 -0.000087788 -0.000084578 2 6 0.000014942 -0.000036686 0.000066298 3 6 -0.000018637 -0.000058513 -0.000003139 4 6 -0.000004964 0.000010306 0.000008534 5 6 0.000015752 -0.000014837 0.000012153 6 6 -0.000013255 0.000013472 -0.000023840 7 6 0.000027066 0.000041777 -0.000006628 8 1 -0.000020326 0.000000540 -0.000010754 9 1 0.000001752 0.000003927 0.000001082 10 1 -0.000005468 0.000005510 -0.000002104 11 1 0.000001571 -0.000006757 -0.000005044 12 1 0.000005936 0.000032315 0.000000019 13 6 -0.000042874 -0.000044214 0.000003093 14 6 0.000046716 0.000077150 -0.000026606 15 6 -0.000000165 -0.000037138 0.000018032 16 6 0.000007270 -0.000009111 0.000001584 17 6 -0.000021368 -0.000030202 -0.000010367 18 6 0.000032317 0.000028478 0.000023154 19 1 -0.000011699 0.000028883 -0.000016048 20 1 -0.000000723 -0.000005291 0.000000375 21 1 0.000000882 -0.000003466 0.000001425 22 1 -0.000004654 -0.000000111 0.000004478 23 1 -0.000033721 -0.000011494 -0.000017621 24 6 0.000132106 -0.000027473 -0.000011710 25 6 -0.000046825 0.000005585 0.000013157 26 6 0.000018794 0.000014080 0.000010175 27 6 0.000008182 -0.000008472 0.000002786 28 6 -0.000004143 0.000005263 -0.000005686 29 6 -0.000026880 -0.000016370 0.000029310 30 1 0.000009766 0.000003546 -0.000006413 31 1 0.000000371 -0.000000754 -0.000000923 32 1 0.000001144 -0.000002548 0.000001384 33 1 0.000004338 -0.000000410 -0.000002548 34 1 0.000010489 0.000000004 -0.000008442 35 6 -0.000096405 0.000086708 0.000062650 36 6 -0.000037825 -0.000001255 0.000080740 37 1 0.000009473 0.000041429 0.000005582 38 1 -0.000009391 -0.000022117 -0.000022716 39 1 -0.000045117 -0.000005655 0.000047445 40 1 -0.000032397 0.000031690 -0.000128286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132106 RMS 0.000034946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245048 RMS 0.000029539 Search for a local minimum. Step number 17 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -1.01D-05 DEPred=-1.22D-05 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 2.1258D+00 1.7750D-01 Trust test= 8.28D-01 RLast= 5.92D-02 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00358 0.00515 0.00651 0.00882 Eigenvalues --- 0.01108 0.01654 0.01752 0.01778 0.02113 Eigenvalues --- 0.02121 0.02153 0.02176 0.02181 0.02189 Eigenvalues --- 0.02194 0.02200 0.02205 0.02209 0.02214 Eigenvalues --- 0.02219 0.02222 0.02224 0.02226 0.02234 Eigenvalues --- 0.02297 0.02326 0.02350 0.02374 0.02383 Eigenvalues --- 0.02399 0.02403 0.02475 0.05975 0.06434 Eigenvalues --- 0.06651 0.07069 0.08021 0.12547 0.15321 Eigenvalues --- 0.15680 0.15941 0.15980 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16021 Eigenvalues --- 0.16076 0.16232 0.16539 0.17892 0.19179 Eigenvalues --- 0.21977 0.21999 0.22002 0.22010 0.22034 Eigenvalues --- 0.22118 0.23365 0.23404 0.23581 0.24116 Eigenvalues --- 0.24695 0.24998 0.25195 0.25693 0.27686 Eigenvalues --- 0.29282 0.32666 0.34690 0.34831 0.34962 Eigenvalues --- 0.35556 0.35590 0.35640 0.35644 0.35669 Eigenvalues --- 0.35673 0.35675 0.35681 0.35690 0.35752 Eigenvalues --- 0.35782 0.35800 0.35813 0.35870 0.36444 Eigenvalues --- 0.36893 0.42190 0.42337 0.42632 0.42745 Eigenvalues --- 0.43927 0.44501 0.46014 0.46261 0.46502 Eigenvalues --- 0.46588 0.47062 0.47102 0.47543 0.47749 Eigenvalues --- 0.48064 0.48916 0.49621 0.51937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.46507567D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56001 -0.30048 -0.24969 -0.03472 -0.03482 RFO-DIIS coefs: 0.02834 0.02421 -0.09822 0.01448 0.09089 Iteration 1 RMS(Cart)= 0.00634721 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46477 0.00004 0.00023 0.00018 0.00040 3.46517 R2 3.47202 -0.00001 -0.00054 0.00048 -0.00006 3.47196 R3 3.54045 -0.00011 0.00014 -0.00026 -0.00013 3.54033 R4 3.17233 -0.00025 0.00039 -0.00072 -0.00032 3.17201 R5 2.64422 -0.00001 -0.00004 -0.00004 -0.00008 2.64414 R6 2.64090 -0.00001 -0.00002 0.00002 0.00000 2.64090 R7 2.62707 0.00001 0.00003 -0.00000 0.00002 2.62709 R8 2.04556 -0.00000 0.00002 -0.00003 -0.00001 2.04555 R9 2.62909 0.00000 -0.00002 0.00001 -0.00001 2.62908 R10 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R11 2.62785 0.00002 0.00005 -0.00000 0.00005 2.62789 R12 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R13 2.62835 -0.00002 -0.00004 0.00002 -0.00002 2.62833 R14 2.04775 0.00000 -0.00000 0.00001 0.00000 2.04775 R15 2.04383 0.00002 0.00004 -0.00001 0.00003 2.04386 R16 2.64163 0.00003 0.00001 0.00008 0.00009 2.64172 R17 2.63965 0.00003 0.00004 0.00004 0.00007 2.63972 R18 2.62968 -0.00005 -0.00004 -0.00008 -0.00012 2.62955 R19 2.04681 0.00003 -0.00001 -0.00005 -0.00006 2.04675 R20 2.62737 -0.00002 0.00004 -0.00002 0.00002 2.62739 R21 2.04786 -0.00000 -0.00001 0.00000 -0.00001 2.04785 R22 2.63001 -0.00002 -0.00006 -0.00003 -0.00009 2.62992 R23 2.04776 -0.00000 0.00001 -0.00001 -0.00000 2.04775 R24 2.62701 -0.00003 0.00003 -0.00002 0.00001 2.62702 R25 2.04779 -0.00000 -0.00001 -0.00000 -0.00001 2.04778 R26 2.04634 -0.00002 -0.00000 -0.00005 -0.00005 2.04629 R27 2.64251 0.00001 -0.00006 0.00008 0.00002 2.64253 R28 2.63598 0.00001 0.00011 0.00003 0.00014 2.63612 R29 2.62897 -0.00002 0.00011 -0.00007 0.00004 2.62901 R30 2.04817 0.00000 -0.00004 -0.00000 -0.00004 2.04813 R31 2.63115 0.00001 -0.00012 0.00003 -0.00009 2.63106 R32 2.04856 -0.00000 0.00000 -0.00001 -0.00001 2.04855 R33 2.62850 -0.00001 0.00009 -0.00004 0.00005 2.62854 R34 2.04800 -0.00000 -0.00001 -0.00000 -0.00001 2.04799 R35 2.62956 -0.00001 -0.00009 0.00000 -0.00009 2.62947 R36 2.04821 0.00000 0.00001 -0.00000 0.00000 2.04821 R37 2.05092 0.00000 0.00001 -0.00001 -0.00000 2.05092 R38 2.85441 -0.00014 -0.00002 -0.00008 -0.00010 2.85431 R39 2.05029 -0.00011 0.00017 -0.00025 -0.00008 2.05021 R40 2.06852 -0.00001 0.00002 0.00004 0.00006 2.06858 R41 2.07808 0.00003 -0.00004 0.00008 0.00004 2.07811 R42 2.06789 -0.00003 -0.00018 -0.00008 -0.00026 2.06763 A1 1.91470 0.00001 -0.00050 -0.00007 -0.00058 1.91411 A2 1.80980 -0.00002 -0.00066 0.00033 -0.00031 1.80949 A3 1.89238 0.00005 -0.00000 -0.00025 -0.00027 1.89211 A4 1.77530 0.00003 0.00055 0.00014 0.00069 1.77600 A5 1.94018 -0.00002 -0.00001 0.00036 0.00035 1.94053 A6 2.12089 -0.00005 0.00050 -0.00048 0.00004 2.12093 A7 2.06920 0.00006 -0.00015 0.00013 -0.00002 2.06918 A8 2.13880 -0.00007 0.00007 -0.00009 -0.00002 2.13879 A9 2.07510 0.00001 0.00007 -0.00004 0.00003 2.07513 A10 2.10287 -0.00001 -0.00003 0.00000 -0.00002 2.10285 A11 2.07493 0.00001 -0.00011 0.00005 -0.00005 2.07488 A12 2.10535 0.00000 0.00013 -0.00005 0.00008 2.10543 A13 2.09799 -0.00000 -0.00003 0.00004 0.00002 2.09801 A14 2.08852 -0.00001 0.00001 -0.00005 -0.00004 2.08848 A15 2.09667 0.00001 0.00001 0.00001 0.00002 2.09669 A16 2.08904 -0.00000 0.00002 -0.00003 -0.00002 2.08903 A17 2.09746 0.00001 0.00001 0.00005 0.00006 2.09752 A18 2.09668 -0.00001 -0.00003 -0.00002 -0.00005 2.09664 A19 2.09832 -0.00000 0.00001 -0.00002 -0.00002 2.09830 A20 2.09684 -0.00000 -0.00001 -0.00001 -0.00002 2.09682 A21 2.08801 0.00000 -0.00000 0.00003 0.00003 2.08804 A22 2.10301 0.00000 -0.00005 0.00005 0.00001 2.10302 A23 2.09857 0.00000 0.00003 0.00003 0.00006 2.09863 A24 2.08152 -0.00000 0.00001 -0.00008 -0.00007 2.08145 A25 2.09996 -0.00000 0.00024 0.00061 0.00088 2.10083 A26 2.10468 0.00003 -0.00021 -0.00044 -0.00062 2.10405 A27 2.07527 -0.00002 -0.00002 -0.00015 -0.00016 2.07511 A28 2.10350 0.00001 -0.00001 0.00010 0.00008 2.10358 A29 2.09712 -0.00000 -0.00006 0.00007 0.00002 2.09714 A30 2.08255 -0.00001 0.00007 -0.00017 -0.00009 2.08245 A31 2.09661 0.00000 0.00001 0.00003 0.00004 2.09666 A32 2.08938 -0.00000 0.00002 -0.00005 -0.00003 2.08935 A33 2.09718 0.00000 -0.00003 0.00002 -0.00001 2.09717 A34 2.08970 0.00000 0.00003 -0.00009 -0.00005 2.08965 A35 2.09667 0.00000 -0.00004 0.00007 0.00003 2.09670 A36 2.09682 -0.00000 0.00001 0.00001 0.00002 2.09684 A37 2.09734 0.00002 -0.00005 0.00008 0.00003 2.09738 A38 2.09656 -0.00000 0.00002 -0.00002 0.00001 2.09656 A39 2.08928 -0.00001 0.00003 -0.00006 -0.00004 2.08924 A40 2.10381 -0.00001 0.00004 0.00003 0.00006 2.10387 A41 2.09418 0.00002 -0.00006 0.00007 0.00002 2.09420 A42 2.08519 -0.00001 0.00002 -0.00011 -0.00008 2.08511 A43 2.17286 0.00001 0.00005 0.00033 0.00040 2.17325 A44 2.03637 -0.00001 0.00002 -0.00026 -0.00022 2.03615 A45 2.07394 0.00000 -0.00012 -0.00007 -0.00018 2.07376 A46 2.10370 -0.00000 0.00006 0.00003 0.00008 2.10378 A47 2.09722 -0.00001 0.00005 -0.00004 0.00001 2.09724 A48 2.08225 0.00001 -0.00010 0.00001 -0.00010 2.08216 A49 2.09616 -0.00000 0.00003 -0.00000 0.00003 2.09619 A50 2.09187 -0.00000 -0.00009 0.00003 -0.00006 2.09181 A51 2.09515 0.00000 0.00006 -0.00003 0.00003 2.09518 A52 2.09088 0.00001 -0.00007 0.00002 -0.00005 2.09084 A53 2.09523 0.00000 0.00011 -0.00003 0.00007 2.09530 A54 2.09705 -0.00001 -0.00004 0.00001 -0.00003 2.09702 A55 2.09375 -0.00000 0.00004 -0.00003 0.00001 2.09376 A56 2.09622 0.00000 -0.00003 0.00003 -0.00000 2.09622 A57 2.09319 0.00000 -0.00001 -0.00001 -0.00001 2.09317 A58 2.10788 -0.00000 0.00006 0.00005 0.00010 2.10798 A59 2.07478 -0.00001 0.00017 -0.00007 0.00010 2.07488 A60 2.10048 0.00001 -0.00023 0.00002 -0.00021 2.10028 A61 2.17725 -0.00011 0.00010 0.00014 0.00025 2.17750 A62 1.99110 0.00010 -0.00075 -0.00004 -0.00079 1.99031 A63 2.06006 0.00001 -0.00123 -0.00007 -0.00129 2.05877 A64 1.92169 0.00001 0.00003 0.00022 0.00025 1.92193 A65 2.00391 0.00003 -0.00024 0.00014 -0.00009 2.00382 A66 1.95174 -0.00009 -0.00017 -0.00009 -0.00026 1.95148 A67 1.86033 0.00001 0.00030 -0.00002 0.00029 1.86062 A68 1.85500 0.00002 0.00004 -0.00030 -0.00026 1.85474 A69 1.86290 0.00002 0.00006 0.00001 0.00008 1.86298 D1 -1.54996 -0.00001 -0.00243 0.00011 -0.00230 -1.55226 D2 1.57793 -0.00002 -0.00318 -0.00010 -0.00327 1.57467 D3 2.84798 -0.00004 -0.00255 -0.00017 -0.00272 2.84526 D4 -0.30731 -0.00005 -0.00331 -0.00038 -0.00369 -0.31100 D5 0.57182 -0.00000 -0.00274 0.00035 -0.00240 0.56942 D6 -2.58347 -0.00001 -0.00349 0.00014 -0.00337 -2.58684 D7 -2.78980 0.00001 -0.00593 -0.00007 -0.00600 -2.79579 D8 0.43980 0.00002 -0.00690 -0.00035 -0.00723 0.43257 D9 -0.88154 0.00001 -0.00658 0.00034 -0.00624 -0.88778 D10 2.34806 0.00002 -0.00755 0.00006 -0.00747 2.34059 D11 1.40054 -0.00004 -0.00553 0.00005 -0.00550 1.39504 D12 -1.65305 -0.00004 -0.00649 -0.00022 -0.00673 -1.65978 D13 1.41696 -0.00000 0.00637 0.00003 0.00640 1.42336 D14 -1.73168 0.00001 0.00526 0.00043 0.00569 -1.72599 D15 -0.57076 -0.00002 0.00693 -0.00005 0.00689 -0.56387 D16 2.56379 -0.00001 0.00582 0.00035 0.00618 2.56997 D17 -2.73561 0.00002 0.00613 -0.00034 0.00579 -2.72982 D18 0.39894 0.00003 0.00502 0.00006 0.00508 0.40402 D19 -2.91385 -0.00001 -0.00156 -0.00001 -0.00159 -2.91544 D20 0.58598 0.00001 0.00451 -0.00009 0.00443 0.59040 D21 -0.80779 0.00002 -0.00223 -0.00004 -0.00228 -0.81007 D22 2.69203 0.00004 0.00384 -0.00012 0.00374 2.69577 D23 1.27839 0.00000 -0.00104 0.00010 -0.00094 1.27745 D24 -1.50497 0.00002 0.00503 0.00003 0.00508 -1.49989 D25 3.13336 -0.00000 -0.00036 -0.00008 -0.00044 3.13292 D26 -0.01584 0.00001 -0.00010 0.00050 0.00040 -0.01544 D27 0.00496 0.00000 0.00036 0.00013 0.00049 0.00545 D28 3.13894 0.00002 0.00062 0.00071 0.00133 3.14028 D29 -3.12601 0.00001 0.00060 0.00011 0.00071 -3.12530 D30 0.03000 0.00001 0.00062 0.00012 0.00075 0.03075 D31 0.00184 -0.00000 -0.00016 -0.00010 -0.00026 0.00158 D32 -3.12533 -0.00000 -0.00013 -0.00009 -0.00022 -3.12556 D33 -0.00916 -0.00000 -0.00028 -0.00003 -0.00031 -0.00947 D34 3.13458 0.00000 -0.00013 0.00004 -0.00009 3.13449 D35 3.14017 -0.00002 -0.00054 -0.00062 -0.00116 3.13901 D36 0.00072 -0.00001 -0.00039 -0.00055 -0.00094 -0.00022 D37 0.00649 -0.00000 -0.00001 -0.00010 -0.00012 0.00638 D38 -3.13799 0.00000 0.00021 0.00004 0.00025 -3.13774 D39 -3.13726 -0.00001 -0.00016 -0.00017 -0.00034 -3.13759 D40 0.00144 0.00000 0.00006 -0.00002 0.00003 0.00148 D41 0.00029 0.00001 0.00021 0.00013 0.00035 0.00064 D42 3.13419 0.00000 0.00018 0.00016 0.00034 3.13453 D43 -3.13841 -0.00000 -0.00001 -0.00002 -0.00002 -3.13844 D44 -0.00451 -0.00000 -0.00004 0.00001 -0.00003 -0.00454 D45 -0.00446 -0.00000 -0.00013 -0.00003 -0.00016 -0.00462 D46 3.12285 -0.00000 -0.00015 -0.00004 -0.00019 3.12265 D47 -3.13840 -0.00000 -0.00010 -0.00005 -0.00015 -3.13855 D48 -0.01109 -0.00000 -0.00012 -0.00007 -0.00019 -0.01128 D49 -3.04647 0.00001 -0.00088 -0.00011 -0.00100 -3.04747 D50 0.10199 0.00002 -0.00113 -0.00011 -0.00125 0.10074 D51 0.00858 0.00001 0.00005 0.00014 0.00019 0.00877 D52 -3.12614 0.00001 -0.00021 0.00014 -0.00006 -3.12620 D53 3.06100 -0.00001 0.00060 0.00020 0.00080 3.06180 D54 -0.08184 -0.00002 0.00102 0.00003 0.00105 -0.08079 D55 0.00618 -0.00001 -0.00036 -0.00011 -0.00047 0.00571 D56 -3.13666 -0.00001 0.00006 -0.00028 -0.00022 -3.13687 D57 -0.01540 -0.00000 0.00017 0.00008 0.00024 -0.01516 D58 3.13101 0.00000 0.00014 -0.00008 0.00006 3.13106 D59 3.11938 -0.00001 0.00042 0.00008 0.00049 3.11987 D60 -0.01740 -0.00000 0.00039 -0.00008 0.00031 -0.01709 D61 0.00735 -0.00000 -0.00007 -0.00034 -0.00041 0.00695 D62 -3.13248 0.00000 0.00010 -0.00044 -0.00034 -3.13282 D63 -3.13907 -0.00001 -0.00004 -0.00018 -0.00022 -3.13929 D64 0.00428 -0.00000 0.00013 -0.00028 -0.00015 0.00413 D65 0.00736 0.00001 -0.00024 0.00037 0.00013 0.00749 D66 -3.13642 0.00001 -0.00020 0.00012 -0.00008 -3.13651 D67 -3.13600 0.00000 -0.00041 0.00048 0.00006 -3.13593 D68 0.00341 -0.00000 -0.00037 0.00022 -0.00015 0.00326 D69 -0.01419 0.00000 0.00046 -0.00015 0.00031 -0.01388 D70 3.12864 0.00000 0.00004 0.00002 0.00006 3.12870 D71 3.12958 0.00000 0.00042 0.00010 0.00052 3.13010 D72 -0.01077 0.00000 0.00000 0.00027 0.00027 -0.01050 D73 -3.13887 0.00000 -0.00124 0.00034 -0.00089 -3.13976 D74 0.00832 0.00001 -0.00128 0.00085 -0.00043 0.00789 D75 0.00991 -0.00000 -0.00010 -0.00007 -0.00017 0.00974 D76 -3.12608 0.00000 -0.00015 0.00044 0.00029 -3.12579 D77 3.13540 -0.00000 0.00088 -0.00033 0.00055 3.13595 D78 -0.01601 -0.00001 0.00058 -0.00044 0.00015 -0.01586 D79 -0.01282 0.00001 -0.00016 0.00005 -0.00011 -0.01293 D80 3.11895 -0.00000 -0.00045 -0.00006 -0.00051 3.11844 D81 -0.00211 0.00000 0.00026 0.00008 0.00034 -0.00176 D82 -3.14018 0.00000 0.00022 0.00016 0.00038 -3.13980 D83 3.13393 -0.00000 0.00030 -0.00042 -0.00011 3.13382 D84 -0.00414 -0.00000 0.00026 -0.00034 -0.00008 -0.00421 D85 -0.00298 -0.00000 -0.00015 -0.00008 -0.00023 -0.00322 D86 -3.13734 0.00000 -0.00009 -0.00001 -0.00010 -3.13743 D87 3.13508 -0.00000 -0.00011 -0.00016 -0.00027 3.13481 D88 0.00073 -0.00000 -0.00005 -0.00009 -0.00013 0.00059 D89 0.00012 0.00000 -0.00011 0.00006 -0.00004 0.00007 D90 -3.13423 0.00000 0.00002 0.00010 0.00012 -3.13411 D91 3.13446 0.00000 -0.00017 -0.00001 -0.00018 3.13428 D92 0.00011 0.00000 -0.00005 0.00003 -0.00002 0.00010 D93 0.00791 -0.00000 0.00026 -0.00005 0.00022 0.00813 D94 -3.12372 0.00000 0.00056 0.00006 0.00062 -3.12310 D95 -3.14092 -0.00000 0.00014 -0.00008 0.00005 -3.14086 D96 0.01064 0.00000 0.00044 0.00002 0.00046 0.01110 D97 2.69074 -0.00004 -0.00457 -0.00029 -0.00487 2.68587 D98 -1.49318 -0.00000 -0.00431 -0.00005 -0.00437 -1.49755 D99 0.63264 -0.00002 -0.00452 -0.00000 -0.00454 0.62810 D100 -0.82197 -0.00005 -0.01080 -0.00021 -0.01100 -0.83296 D101 1.27730 -0.00000 -0.01054 0.00003 -0.01050 1.26681 D102 -2.88007 -0.00002 -0.01075 0.00008 -0.01066 -2.89073 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.024857 0.001800 NO RMS Displacement 0.006348 0.001200 NO Predicted change in Energy=-4.567622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.028890 -0.174680 0.010736 2 6 0 -0.123697 -0.063750 1.834697 3 6 0 1.009824 -0.310778 2.616949 4 6 0 0.941989 -0.227600 4.002997 5 6 0 -0.254144 0.113967 4.626031 6 6 0 -1.384758 0.364666 3.856169 7 6 0 -1.321902 0.274035 2.469697 8 1 0 -2.215004 0.454958 1.887098 9 1 0 -2.321784 0.624865 4.334209 10 1 0 -0.305602 0.182169 5.706417 11 1 0 1.826482 -0.428081 4.596217 12 1 0 1.937484 -0.573605 2.124926 13 6 0 0.523815 1.458927 -0.668964 14 6 0 0.311516 1.756723 -2.018213 15 6 0 0.784710 2.946824 -2.562291 16 6 0 1.459413 3.860939 -1.760881 17 6 0 1.666787 3.577008 -0.414335 18 6 0 1.209375 2.380579 0.125919 19 1 0 1.387484 2.166008 1.172245 20 1 0 2.187701 4.286970 0.217231 21 1 0 1.820792 4.791383 -2.182687 22 1 0 0.621243 3.159832 -3.612176 23 1 0 -0.230019 1.063245 -2.649814 24 6 0 -1.745568 -0.310037 -0.574782 25 6 0 -2.611726 0.775831 -0.736292 26 6 0 -3.917217 0.579517 -1.175187 27 6 0 -4.372410 -0.705044 -1.460145 28 6 0 -3.516717 -1.791105 -1.308342 29 6 0 -2.210419 -1.591081 -0.872775 30 1 0 -1.532453 -2.432148 -0.768643 31 1 0 -3.863713 -2.792508 -1.535395 32 1 0 -5.388353 -0.856630 -1.805685 33 1 0 -4.578733 1.429482 -1.298118 34 1 0 -2.268799 1.782066 -0.525195 35 6 0 1.166138 -1.353741 -0.355355 36 6 0 1.783984 -1.560737 -1.718013 37 1 0 2.769628 -2.026251 -1.617747 38 1 0 1.201548 -2.201033 -2.396325 39 1 0 1.944478 -0.612568 -2.239901 40 1 0 1.180446 -2.185349 0.341271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833690 0.000000 3 C 2.788028 1.399218 0.000000 4 C 4.095692 2.421582 1.390197 0.000000 5 C 4.632965 2.800026 2.411313 1.391249 0.000000 6 C 4.132390 2.420779 2.779553 2.405430 1.390621 7 C 2.841209 1.397505 2.408451 2.779901 2.411536 8 H 2.992028 2.155312 3.393898 3.861284 3.385705 9 H 4.985715 3.399021 3.863162 3.389486 2.149724 10 H 5.716643 3.883785 3.393841 2.150822 1.083759 11 H 4.931752 3.400283 2.144339 1.083711 2.150281 12 H 2.876052 2.143047 1.082459 2.153573 3.395808 13 C 1.837284 3.001022 3.763680 4.984622 5.518252 14 C 2.815463 4.283509 5.123176 6.371029 6.867649 15 C 4.115279 5.405762 6.122677 7.294155 7.795913 16 C 4.633707 5.553161 6.063889 7.085631 7.600574 17 C 4.115647 4.638868 4.973446 5.874793 6.409986 18 C 2.817119 3.266764 3.672663 4.680366 5.246944 19 H 2.945114 2.773866 2.892104 3.733762 4.339868 20 H 4.960789 5.185318 5.318396 6.022056 6.543247 21 H 5.716974 6.594901 7.051682 8.014060 8.517172 22 H 4.959369 6.372977 7.141297 8.340769 8.826758 23 H 2.945848 4.625177 5.582468 6.877483 7.337549 24 C 1.873460 2.914912 4.216554 5.309031 5.427023 25 C 2.904199 3.674938 5.053768 6.008047 5.894978 26 C 4.188912 4.885078 6.280816 7.146811 6.876697 27 C 4.670784 5.414684 6.763622 7.636538 7.394081 28 C 4.113894 4.937107 6.171616 7.108792 7.034945 29 C 2.793078 3.744002 4.918060 5.964051 6.080383 30 H 2.853311 3.790947 4.735569 5.809599 6.100760 31 H 4.939220 5.726373 6.866753 7.768353 7.709718 32 H 5.754213 6.449624 7.797071 8.614505 8.286684 33 H 5.051397 5.647266 7.041890 7.831098 7.451723 34 H 3.065200 3.684778 5.000243 5.903595 5.777242 35 C 1.678553 2.850276 3.153854 4.507068 5.383825 36 C 2.826674 4.301390 4.577512 5.934320 6.870625 37 H 3.686722 4.913461 4.896163 6.178039 7.260061 38 H 3.357853 4.921970 5.361225 6.701725 7.536029 39 H 2.987741 4.602270 4.955164 6.334584 7.245883 40 H 2.340540 2.903840 2.953275 4.159071 5.069918 6 7 8 9 10 6 C 0.000000 7 C 1.390853 0.000000 8 H 2.138855 1.081566 0.000000 9 H 1.083625 2.144587 2.455325 0.000000 10 H 2.149721 3.393769 4.278718 2.478695 0.000000 11 H 3.389422 3.863596 4.944965 4.287826 2.480067 12 H 3.861975 3.385404 4.284584 4.945566 4.292984 13 C 5.031589 3.829077 3.878471 5.815912 6.554657 14 C 6.270849 5.000775 4.830047 6.969121 7.907590 15 C 7.250570 6.074744 5.916481 7.912238 8.786560 16 C 7.201701 6.204787 6.197564 7.868911 8.509358 17 C 6.153721 5.306555 5.487449 6.868226 7.271786 18 C 4.970735 4.042052 4.305362 5.767263 6.186285 19 H 4.258358 3.550171 4.051743 5.111928 5.230762 20 H 6.433414 5.787449 6.070963 7.120111 7.293636 21 H 8.144885 7.206082 7.187168 8.774437 9.381064 22 H 8.222723 7.006626 6.752974 8.844914 9.826581 23 H 6.644491 5.293813 4.989364 7.303714 8.402893 24 C 4.496525 3.128815 2.620390 5.030334 6.462912 25 C 4.771290 3.491964 2.672551 5.081028 6.868708 26 C 5.636848 4.484881 3.505800 5.735931 7.781910 27 C 6.191409 5.070291 4.147776 6.288741 8.287683 28 C 5.988720 4.832762 4.117049 6.253251 7.963160 29 C 5.183587 3.929407 3.435578 5.659991 7.075204 30 H 5.406743 4.225470 3.981735 6.000622 7.089867 31 H 6.721750 5.648473 4.997773 6.964785 8.599576 32 H 7.041089 6.007771 5.042525 7.021180 9.129356 33 H 6.156458 5.112575 4.084423 6.120811 8.299334 34 H 4.689020 3.484271 2.753774 4.995571 6.726575 35 C 5.215068 4.101331 4.442083 6.170291 6.424183 36 C 6.694745 5.527190 5.749065 7.633058 7.907354 37 H 7.275931 6.224077 6.579277 8.269019 8.244849 38 H 7.236399 6.014310 6.088910 8.105532 8.579369 39 H 7.014334 5.799622 5.955923 7.934177 8.296894 40 H 5.043546 4.103719 4.570545 6.008866 6.049650 11 12 13 14 15 11 H 0.000000 12 H 2.478059 0.000000 13 C 5.742810 3.733024 0.000000 14 C 7.128757 5.023924 1.397937 0.000000 15 C 7.982450 5.974305 2.422105 1.391501 0.000000 16 C 7.677442 5.915508 2.799516 2.410729 1.390355 17 C 6.416531 4.873265 2.420225 2.778961 2.406014 18 C 5.315350 3.640519 1.396880 2.406793 2.779829 19 H 4.318055 2.952216 2.153123 3.391791 3.862612 20 H 6.444975 5.227533 3.398777 3.862568 3.389707 21 H 8.555487 6.881297 3.883139 3.393247 2.149409 22 H 9.038995 6.970322 3.400745 2.146011 1.083675 23 H 7.678425 5.493222 2.156061 1.083093 2.141309 24 C 6.285913 4.574140 2.878924 3.253703 4.578170 25 C 7.041502 5.541016 3.209793 3.339283 4.425297 26 C 8.204537 6.818941 4.555479 4.469753 5.443925 27 C 8.670784 7.258428 5.411263 5.320799 6.414574 28 C 8.079073 6.558806 5.224692 5.267482 6.520938 29 C 6.896303 5.217908 4.101234 4.345110 5.693667 30 H 6.639310 4.885426 4.402117 4.744290 6.125337 31 H 8.692841 7.209394 6.170559 6.193638 7.456693 32 H 9.655146 8.318515 6.450401 6.274017 7.290091 33 H 8.900589 7.628281 5.141273 4.953802 5.715503 34 H 6.919894 5.501377 2.814921 2.981236 3.851017 35 C 5.080449 2.712081 2.902073 3.629113 4.848805 36 C 6.415154 3.970664 3.436118 3.641954 4.693556 37 H 6.485138 4.100030 4.253273 4.529192 5.437236 38 H 7.240824 4.861258 4.103463 4.074182 5.167372 39 H 6.839625 4.365007 2.962637 2.886044 3.757429 40 H 4.648646 2.520367 3.838292 4.675696 5.909863 16 17 18 19 20 16 C 0.000000 17 C 1.391692 0.000000 18 C 2.411224 1.390159 0.000000 19 H 3.388391 2.141534 1.082849 0.000000 20 H 2.150542 1.083639 2.144711 2.459854 0.000000 21 H 1.083624 2.150695 3.393445 4.282046 2.479649 22 H 2.149737 3.390189 3.863481 4.946261 4.288191 23 H 3.386956 3.861896 3.392922 4.294245 4.945474 24 C 5.392196 5.174846 4.057350 4.358775 6.101669 25 C 5.209784 5.124053 4.233136 4.644221 6.022608 26 C 6.326051 6.383177 5.587366 6.013921 7.276954 27 C 7.412746 7.476737 6.572138 6.953330 8.412423 28 C 7.544021 7.515623 6.464982 6.772240 8.474122 29 C 6.631811 6.477039 5.335397 5.589520 7.421796 30 H 7.038376 6.816936 5.610722 5.782397 7.743257 31 H 8.523782 8.509637 7.433506 7.713187 9.476830 32 H 8.315610 8.447959 7.598726 7.994772 9.377922 33 H 6.525744 6.663292 6.036113 6.499300 7.499743 34 H 4.443895 4.327002 3.588853 4.049336 5.165862 35 C 5.408733 4.956451 3.765453 3.843330 5.760995 36 C 5.431552 5.301862 4.389104 4.732804 6.172830 37 H 6.032922 5.836177 4.989480 5.222012 6.600192 38 H 6.100639 6.126213 5.230004 5.642722 7.063806 39 H 4.525153 4.578466 3.885410 4.435479 5.486540 40 H 6.407375 5.832000 4.571095 4.434826 6.551401 21 22 23 24 25 21 H 0.000000 22 H 2.478772 0.000000 23 H 4.280542 2.458956 0.000000 24 C 6.428745 5.183392 2.913512 0.000000 25 C 6.153367 4.940269 3.068665 1.398366 0.000000 26 C 7.188854 5.761473 4.000494 2.422365 1.391213 27 C 8.311951 6.671213 4.658494 2.800036 2.411838 28 C 8.519543 6.851433 4.555134 2.422527 2.781260 29 C 7.661748 6.172018 3.758364 1.394977 2.404569 30 H 8.088459 6.632822 4.177668 2.141577 3.384820 31 H 9.499893 7.736808 5.414101 3.401760 3.865110 32 H 9.165913 7.450546 5.568383 3.883783 3.393846 33 H 7.282771 5.948843 4.568646 3.402347 2.147562 34 H 5.341163 4.447475 3.031062 2.157111 1.083822 35 C 6.444397 5.592507 3.613255 3.100886 4.353441 36 C 6.369200 5.217624 3.436531 3.915222 5.074012 37 H 6.906488 5.957244 4.428095 4.941675 6.130872 38 H 7.023033 5.527561 3.573395 3.947071 5.114537 39 H 5.405669 4.226712 2.775754 4.059628 4.994746 40 H 7.446824 6.671837 4.635662 3.594093 4.930548 26 27 28 29 30 26 C 0.000000 27 C 1.392300 0.000000 28 C 2.407899 1.390965 0.000000 29 C 2.777789 2.409206 1.391453 0.000000 30 H 3.862965 3.395058 2.153953 1.085299 0.000000 31 H 3.391631 2.149870 1.083867 2.148458 2.480431 32 H 2.150416 1.083751 2.150259 3.392493 4.292514 33 H 1.084046 2.150587 3.391188 3.861817 4.946953 34 H 2.141471 3.388957 3.864992 3.391510 4.284982 35 C 5.500010 5.684794 4.798812 3.424206 2.935330 36 C 6.113840 6.220924 5.321496 4.082964 3.558007 37 H 7.190256 7.264925 6.298345 5.054228 4.403820 38 H 5.951839 5.846659 4.859400 3.786127 3.190223 39 H 6.075701 6.365504 5.664044 4.482152 4.191004 40 H 5.994189 6.022509 4.993995 3.650346 2.941537 31 32 33 34 35 31 H 0.000000 32 H 2.478953 0.000000 33 H 4.288677 2.477785 0.000000 34 H 4.948836 4.281821 2.461202 0.000000 35 C 5.363016 6.731414 6.452803 4.654129 0.000000 36 C 5.783345 7.207348 7.042860 5.387225 1.510436 37 H 6.677959 8.243542 8.126663 6.409578 2.148740 38 H 5.171837 6.751523 6.913634 5.604419 2.210139 39 H 6.243680 7.349729 6.899942 5.140641 2.169485 40 H 5.416092 7.037332 6.994479 5.328080 1.084926 36 37 38 39 40 36 C 0.000000 37 H 1.094646 0.000000 38 H 1.099690 1.759434 0.000000 39 H 1.094144 1.751128 1.760578 0.000000 40 H 2.234960 2.527561 2.737722 3.117665 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.056496 0.064995 0.768336 2 6 0 -1.774961 0.047559 0.128810 3 6 0 -2.724328 0.874281 0.739581 4 6 0 -4.036293 0.900443 0.280546 5 6 0 -4.415523 0.111029 -0.800464 6 6 0 -3.477643 -0.710915 -1.415781 7 6 0 -2.166362 -0.745360 -0.953367 8 1 0 -1.454075 -1.403446 -1.432276 9 1 0 -3.766712 -1.333678 -2.254141 10 1 0 -5.437569 0.134467 -1.160197 11 1 0 -4.762254 1.540807 0.767726 12 1 0 -2.421214 1.487428 1.578562 13 6 0 0.912316 1.364235 -0.097108 14 6 0 2.309441 1.317129 -0.104205 15 6 0 3.048839 2.356060 -0.661152 16 6 0 2.401021 3.445107 -1.233337 17 6 0 1.010263 3.495727 -1.239312 18 6 0 0.271206 2.466320 -0.667773 19 1 0 -0.810152 2.523129 -0.668076 20 1 0 0.498672 4.339211 -1.687736 21 1 0 2.976691 4.250323 -1.674325 22 1 0 4.131505 2.310472 -0.650756 23 1 0 2.827319 0.465626 0.319865 24 6 0 0.693353 -1.501703 0.066171 25 6 0 1.201660 -1.624743 -1.230715 26 6 0 1.739148 -2.831207 -1.667780 27 6 0 1.777027 -3.929343 -0.812702 28 6 0 1.279323 -3.815371 0.481163 29 6 0 0.745796 -2.606268 0.916550 30 1 0 0.371484 -2.505631 1.930274 31 1 0 1.312642 -4.665035 1.153270 32 1 0 2.199429 -4.867669 -1.152756 33 1 0 2.131658 -2.913721 -2.674897 34 1 0 1.185350 -0.776206 -1.904798 35 6 0 -0.109131 0.348026 2.422018 36 6 0 1.085397 0.711439 3.271988 37 1 0 0.763083 1.276088 4.152633 38 1 0 1.665473 -0.145848 3.643322 39 1 0 1.786138 1.356718 2.733723 40 1 0 -0.973323 -0.082624 2.916769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973050 0.2865051 0.2002167 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.6258473453 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.23D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.72D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000632 0.000162 -0.000413 Ang= -0.09 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11147204 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0036 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 15 0.000002033 0.000030486 -0.000010198 2 6 0.000026616 -0.000005032 0.000001246 3 6 -0.000006194 -0.000029980 0.000005848 4 6 -0.000000701 0.000003777 0.000010736 5 6 0.000006522 0.000003598 0.000000419 6 6 -0.000007105 0.000000304 -0.000010586 7 6 0.000003610 0.000016740 -0.000030478 8 1 -0.000019560 0.000007469 -0.000034984 9 1 0.000002013 0.000001265 -0.000001857 10 1 -0.000001688 -0.000001167 -0.000000868 11 1 0.000000652 -0.000004598 -0.000001479 12 1 -0.000000275 -0.000002062 -0.000000606 13 6 -0.000012290 0.000002954 0.000093783 14 6 0.000012566 -0.000007711 0.000007736 15 6 0.000020997 -0.000031955 0.000004369 16 6 -0.000000545 0.000006515 0.000005733 17 6 0.000001989 -0.000025512 -0.000017005 18 6 0.000045191 0.000025468 -0.000007986 19 1 -0.000015931 0.000031121 -0.000010944 20 1 -0.000005943 0.000000823 0.000004211 21 1 -0.000004515 -0.000001920 0.000000013 22 1 -0.000005549 -0.000001503 0.000001081 23 1 -0.000076474 -0.000026616 -0.000026281 24 6 0.000068833 -0.000001409 -0.000044487 25 6 0.000004117 0.000012533 0.000006285 26 6 0.000006692 0.000008417 0.000015732 27 6 0.000005645 -0.000006805 -0.000000331 28 6 0.000000444 0.000000903 0.000003486 29 6 -0.000012902 -0.000013672 0.000010875 30 1 0.000006520 0.000002084 -0.000003872 31 1 0.000000458 -0.000000272 0.000000673 32 1 -0.000000624 0.000001119 -0.000000357 33 1 -0.000000134 -0.000000678 0.000001720 34 1 0.000014662 0.000001478 0.000015275 35 6 -0.000047373 -0.000074963 -0.000038179 36 6 -0.000007650 0.000027768 0.000073319 37 1 -0.000001375 0.000007114 -0.000003238 38 1 -0.000006714 -0.000005154 -0.000005406 39 1 -0.000018770 0.000041720 0.000002321 40 1 0.000022751 0.000007352 -0.000015719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093783 RMS 0.000021640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210980 RMS 0.000034538 Search for a local minimum. Step number 18 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -3.53D-07 DEPred=-4.57D-07 R= 7.72D-01 Trust test= 7.72D-01 RLast= 3.21D-02 DXMaxT set to 1.26D+00 ITU= 0 1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00274 0.00508 0.00652 0.00844 Eigenvalues --- 0.01102 0.01659 0.01716 0.01754 0.02110 Eigenvalues --- 0.02124 0.02154 0.02180 0.02181 0.02189 Eigenvalues --- 0.02197 0.02202 0.02203 0.02210 0.02214 Eigenvalues --- 0.02218 0.02221 0.02223 0.02226 0.02234 Eigenvalues --- 0.02281 0.02329 0.02339 0.02374 0.02383 Eigenvalues --- 0.02400 0.02401 0.02455 0.05976 0.06458 Eigenvalues --- 0.06610 0.07058 0.08215 0.12208 0.15065 Eigenvalues --- 0.15639 0.15933 0.15973 0.15985 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16018 0.16023 Eigenvalues --- 0.16074 0.16177 0.16570 0.17958 0.19181 Eigenvalues --- 0.21951 0.21997 0.22002 0.22007 0.22036 Eigenvalues --- 0.22119 0.23405 0.23424 0.23603 0.24323 Eigenvalues --- 0.24662 0.24903 0.25179 0.25349 0.27764 Eigenvalues --- 0.29861 0.32576 0.34642 0.34784 0.34968 Eigenvalues --- 0.35342 0.35572 0.35591 0.35640 0.35646 Eigenvalues --- 0.35669 0.35673 0.35676 0.35686 0.35753 Eigenvalues --- 0.35782 0.35801 0.35809 0.35863 0.36046 Eigenvalues --- 0.36680 0.42170 0.42336 0.42623 0.42762 Eigenvalues --- 0.43811 0.44504 0.46017 0.46268 0.46503 Eigenvalues --- 0.46566 0.47055 0.47098 0.47545 0.47739 Eigenvalues --- 0.48063 0.48908 0.49620 0.51697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.49536158D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66343 1.21538 -0.83600 -0.03649 0.00401 RFO-DIIS coefs: -0.04675 0.06336 -0.03643 -0.00543 0.01491 Iteration 1 RMS(Cart)= 0.00459209 RMS(Int)= 0.00001070 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46517 -0.00006 0.00007 0.00009 0.00016 3.46533 R2 3.47196 -0.00006 -0.00061 0.00036 -0.00026 3.47171 R3 3.54033 -0.00009 -0.00012 -0.00005 -0.00017 3.54016 R4 3.17201 -0.00005 0.00023 -0.00050 -0.00027 3.17174 R5 2.64414 -0.00000 -0.00005 -0.00001 -0.00006 2.64407 R6 2.64090 -0.00003 0.00001 0.00001 0.00002 2.64092 R7 2.62709 0.00001 0.00002 0.00001 0.00003 2.62713 R8 2.04555 0.00000 0.00003 -0.00003 0.00000 2.04555 R9 2.62908 0.00001 -0.00003 0.00001 -0.00002 2.62906 R10 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R11 2.62789 0.00001 0.00006 -0.00002 0.00003 2.62793 R12 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R13 2.62833 -0.00001 -0.00006 0.00003 -0.00003 2.62830 R14 2.04775 -0.00000 -0.00000 0.00000 0.00000 2.04775 R15 2.04386 0.00004 0.00003 0.00000 0.00003 2.04389 R16 2.64172 0.00000 -0.00000 0.00001 0.00000 2.64172 R17 2.63972 0.00002 0.00005 -0.00004 0.00001 2.63973 R18 2.62955 -0.00003 0.00001 -0.00003 -0.00002 2.62953 R19 2.04675 0.00007 0.00011 -0.00003 0.00008 2.04683 R20 2.62739 -0.00000 -0.00002 -0.00001 -0.00003 2.62736 R21 2.04785 -0.00000 -0.00001 0.00001 -0.00000 2.04785 R22 2.62992 -0.00000 0.00003 -0.00002 0.00002 2.62994 R23 2.04775 -0.00000 0.00001 -0.00001 -0.00000 2.04775 R24 2.62702 -0.00001 -0.00007 0.00000 -0.00006 2.62696 R25 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R26 2.04629 -0.00002 0.00002 -0.00003 -0.00000 2.04628 R27 2.64253 -0.00002 0.00003 0.00001 0.00004 2.64257 R28 2.63612 0.00000 -0.00007 0.00004 -0.00003 2.63610 R29 2.62901 -0.00001 0.00001 -0.00005 -0.00004 2.62898 R30 2.04813 0.00001 0.00002 0.00000 0.00003 2.04815 R31 2.63106 0.00001 -0.00000 0.00003 0.00002 2.63109 R32 2.04855 -0.00000 0.00000 -0.00001 -0.00000 2.04855 R33 2.62854 0.00000 -0.00001 -0.00001 -0.00002 2.62852 R34 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R35 2.62947 -0.00001 0.00002 -0.00001 0.00001 2.62947 R36 2.04821 0.00000 0.00001 -0.00001 -0.00000 2.04821 R37 2.05092 0.00000 0.00001 -0.00000 0.00000 2.05092 R38 2.85431 -0.00008 -0.00006 -0.00010 -0.00016 2.85415 R39 2.05021 -0.00002 0.00003 -0.00013 -0.00010 2.05011 R40 2.06858 -0.00000 0.00001 0.00004 0.00004 2.06862 R41 2.07811 0.00001 -0.00005 0.00005 0.00000 2.07812 R42 2.06763 0.00003 0.00001 -0.00003 -0.00003 2.06761 A1 1.91411 0.00005 0.00030 -0.00001 0.00029 1.91440 A2 1.80949 -0.00006 -0.00044 0.00007 -0.00036 1.80913 A3 1.89211 0.00006 0.00057 0.00005 0.00061 1.89272 A4 1.77600 -0.00003 0.00024 -0.00020 0.00004 1.77603 A5 1.94053 -0.00004 -0.00054 0.00016 -0.00039 1.94013 A6 2.12093 0.00001 -0.00008 -0.00009 -0.00016 2.12077 A7 2.06918 0.00012 -0.00006 0.00024 0.00018 2.06936 A8 2.13879 -0.00016 0.00000 -0.00021 -0.00021 2.13858 A9 2.07513 0.00004 0.00006 -0.00004 0.00002 2.07515 A10 2.10285 -0.00003 0.00001 -0.00001 -0.00001 2.10284 A11 2.07488 0.00001 -0.00008 0.00004 -0.00004 2.07484 A12 2.10543 0.00001 0.00007 -0.00002 0.00005 2.10548 A13 2.09801 -0.00000 -0.00005 0.00004 -0.00000 2.09801 A14 2.08848 -0.00000 0.00001 -0.00003 -0.00001 2.08847 A15 2.09669 0.00000 0.00004 -0.00002 0.00002 2.09671 A16 2.08903 0.00001 0.00002 -0.00002 0.00000 2.08903 A17 2.09752 -0.00000 0.00000 0.00003 0.00003 2.09754 A18 2.09664 -0.00001 -0.00002 -0.00000 -0.00003 2.09661 A19 2.09830 -0.00001 0.00002 -0.00003 -0.00001 2.09829 A20 2.09682 0.00000 -0.00001 -0.00000 -0.00001 2.09681 A21 2.08804 0.00000 -0.00001 0.00003 0.00002 2.08806 A22 2.10302 -0.00001 -0.00006 0.00006 -0.00001 2.10301 A23 2.09863 -0.00001 0.00005 -0.00002 0.00003 2.09866 A24 2.08145 0.00002 0.00001 -0.00003 -0.00003 2.08142 A25 2.10083 -0.00021 -0.00040 0.00029 -0.00011 2.10073 A26 2.10405 0.00020 0.00021 -0.00021 0.00001 2.10406 A27 2.07511 0.00001 0.00009 -0.00005 0.00004 2.07515 A28 2.10358 -0.00000 -0.00006 0.00005 -0.00001 2.10356 A29 2.09714 -0.00000 -0.00009 0.00005 -0.00003 2.09710 A30 2.08245 0.00001 0.00015 -0.00010 0.00005 2.08250 A31 2.09666 -0.00000 -0.00003 0.00001 -0.00002 2.09664 A32 2.08935 -0.00000 0.00004 -0.00004 0.00000 2.08935 A33 2.09717 0.00000 -0.00002 0.00003 0.00001 2.09719 A34 2.08965 0.00000 0.00008 -0.00007 0.00002 2.08966 A35 2.09670 -0.00000 -0.00005 0.00005 -0.00000 2.09670 A36 2.09684 0.00000 -0.00003 0.00002 -0.00001 2.09682 A37 2.09738 0.00001 -0.00004 0.00006 0.00002 2.09740 A38 2.09656 -0.00000 -0.00001 -0.00000 -0.00001 2.09656 A39 2.08924 -0.00001 0.00005 -0.00006 -0.00002 2.08923 A40 2.10387 -0.00003 -0.00004 -0.00001 -0.00005 2.10382 A41 2.09420 0.00003 -0.00002 0.00005 0.00004 2.09424 A42 2.08511 -0.00001 0.00006 -0.00005 0.00001 2.08513 A43 2.17325 -0.00006 -0.00027 0.00027 0.00001 2.17326 A44 2.03615 0.00003 0.00027 -0.00027 0.00001 2.03615 A45 2.07376 0.00003 -0.00001 -0.00001 -0.00001 2.07375 A46 2.10378 -0.00001 0.00004 -0.00002 0.00002 2.10380 A47 2.09724 -0.00001 -0.00002 -0.00002 -0.00004 2.09720 A48 2.08216 0.00002 -0.00002 0.00004 0.00002 2.08217 A49 2.09619 -0.00000 -0.00004 0.00002 -0.00003 2.09616 A50 2.09181 0.00000 0.00002 0.00001 0.00002 2.09184 A51 2.09518 0.00000 0.00003 -0.00002 0.00000 2.09518 A52 2.09084 0.00001 -0.00001 0.00002 0.00001 2.09085 A53 2.09530 -0.00000 0.00005 -0.00005 -0.00000 2.09530 A54 2.09702 -0.00000 -0.00004 0.00003 -0.00001 2.09701 A55 2.09376 -0.00001 0.00004 -0.00004 0.00000 2.09377 A56 2.09622 0.00000 -0.00004 0.00004 0.00000 2.09623 A57 2.09317 0.00000 0.00000 -0.00001 -0.00001 2.09317 A58 2.10798 -0.00001 -0.00002 0.00002 0.00000 2.10798 A59 2.07488 0.00000 -0.00005 -0.00000 -0.00005 2.07483 A60 2.10028 0.00001 0.00007 -0.00002 0.00005 2.10033 A61 2.17750 -0.00015 -0.00049 0.00016 -0.00040 2.17710 A62 1.99031 0.00009 0.00104 -0.00012 0.00085 1.99116 A63 2.05877 0.00006 0.00025 -0.00004 0.00013 2.05890 A64 1.92193 0.00001 0.00028 0.00012 0.00040 1.92234 A65 2.00382 0.00001 -0.00045 0.00027 -0.00017 2.00365 A66 1.95148 -0.00005 -0.00011 -0.00017 -0.00028 1.95120 A67 1.86062 0.00000 0.00012 -0.00004 0.00007 1.86070 A68 1.85474 0.00002 0.00029 -0.00022 0.00006 1.85480 A69 1.86298 0.00001 -0.00008 0.00001 -0.00007 1.86292 D1 -1.55226 -0.00004 -0.00361 -0.00037 -0.00397 -1.55624 D2 1.57467 -0.00004 -0.00405 -0.00036 -0.00440 1.57026 D3 2.84526 -0.00001 -0.00378 -0.00018 -0.00396 2.84130 D4 -0.31100 -0.00000 -0.00422 -0.00017 -0.00439 -0.31538 D5 0.56942 -0.00002 -0.00374 -0.00015 -0.00390 0.56552 D6 -2.58684 -0.00002 -0.00418 -0.00014 -0.00433 -2.59117 D7 -2.79579 0.00006 0.00435 0.00038 0.00474 -2.79105 D8 0.43257 0.00007 0.00542 0.00003 0.00546 0.43803 D9 -0.88778 0.00001 0.00408 0.00037 0.00446 -0.88332 D10 2.34059 0.00001 0.00515 0.00001 0.00517 2.34576 D11 1.39504 -0.00002 0.00384 0.00022 0.00405 1.39909 D12 -1.65978 -0.00001 0.00491 -0.00013 0.00476 -1.65502 D13 1.42336 -0.00002 -0.00209 0.00005 -0.00205 1.42131 D14 -1.72599 -0.00001 -0.00146 0.00007 -0.00139 -1.72738 D15 -0.56387 -0.00005 -0.00236 0.00010 -0.00225 -0.56612 D16 2.56997 -0.00003 -0.00173 0.00012 -0.00160 2.56837 D17 -2.72982 0.00002 -0.00176 0.00012 -0.00164 -2.73147 D18 0.40402 0.00003 -0.00113 0.00014 -0.00099 0.40303 D19 -2.91544 -0.00001 0.00312 -0.00025 0.00286 -2.91258 D20 0.59040 -0.00003 0.00121 -0.00022 0.00099 0.59139 D21 -0.81007 0.00007 0.00349 -0.00012 0.00336 -0.80671 D22 2.69577 0.00005 0.00158 -0.00009 0.00149 2.69727 D23 1.27745 0.00000 0.00325 -0.00033 0.00293 1.28037 D24 -1.49989 -0.00001 0.00134 -0.00029 0.00106 -1.49884 D25 3.13292 -0.00000 -0.00032 -0.00005 -0.00037 3.13256 D26 -0.01544 -0.00000 -0.00026 0.00020 -0.00006 -0.01549 D27 0.00545 -0.00000 0.00011 -0.00006 0.00005 0.00550 D28 3.14028 -0.00000 0.00016 0.00020 0.00036 3.14063 D29 -3.12530 -0.00000 0.00048 0.00007 0.00056 -3.12475 D30 0.03075 -0.00000 0.00063 -0.00004 0.00060 0.03135 D31 0.00158 0.00000 0.00004 0.00008 0.00013 0.00170 D32 -3.12556 -0.00000 0.00019 -0.00003 0.00016 -3.12539 D33 -0.00947 -0.00000 -0.00021 0.00005 -0.00016 -0.00963 D34 3.13449 -0.00000 -0.00013 -0.00001 -0.00014 3.13435 D35 3.13901 0.00000 -0.00026 -0.00021 -0.00047 3.13854 D36 -0.00022 -0.00000 -0.00019 -0.00027 -0.00046 -0.00068 D37 0.00638 0.00000 0.00016 -0.00008 0.00008 0.00646 D38 -3.13774 -0.00000 0.00017 -0.00011 0.00006 -3.13767 D39 -3.13759 0.00000 0.00008 -0.00001 0.00007 -3.13752 D40 0.00148 0.00000 0.00010 -0.00005 0.00005 0.00153 D41 0.00064 -0.00000 -0.00001 0.00010 0.00009 0.00073 D42 3.13453 -0.00000 -0.00004 0.00008 0.00005 3.13458 D43 -3.13844 0.00000 -0.00002 0.00014 0.00011 -3.13832 D44 -0.00454 0.00000 -0.00005 0.00012 0.00006 -0.00448 D45 -0.00462 -0.00000 -0.00009 -0.00011 -0.00020 -0.00482 D46 3.12265 0.00000 -0.00024 0.00000 -0.00024 3.12242 D47 -3.13855 -0.00000 -0.00006 -0.00009 -0.00015 -3.13870 D48 -0.01128 0.00000 -0.00021 0.00002 -0.00019 -0.01147 D49 -3.04747 0.00001 0.00125 -0.00033 0.00091 -3.04656 D50 0.10074 0.00002 0.00141 -0.00030 0.00111 0.10185 D51 0.00877 0.00001 0.00020 0.00001 0.00021 0.00898 D52 -3.12620 0.00003 0.00036 0.00005 0.00041 -3.12579 D53 3.06180 -0.00002 -0.00125 0.00045 -0.00080 3.06100 D54 -0.08079 -0.00003 -0.00118 0.00022 -0.00096 -0.08175 D55 0.00571 -0.00001 -0.00017 0.00008 -0.00009 0.00562 D56 -3.13687 -0.00001 -0.00010 -0.00015 -0.00025 -3.13713 D57 -0.01516 -0.00001 -0.00013 -0.00002 -0.00015 -0.01531 D58 3.13106 0.00000 -0.00003 0.00000 -0.00003 3.13103 D59 3.11987 -0.00002 -0.00029 -0.00005 -0.00035 3.11952 D60 -0.01709 -0.00001 -0.00019 -0.00004 -0.00023 -0.01732 D61 0.00695 0.00000 0.00004 -0.00006 -0.00003 0.00692 D62 -3.13282 0.00001 0.00032 -0.00029 0.00003 -3.13279 D63 -3.13929 -0.00001 -0.00007 -0.00008 -0.00015 -3.13944 D64 0.00413 -0.00000 0.00022 -0.00031 -0.00009 0.00404 D65 0.00749 0.00000 -0.00001 0.00015 0.00014 0.00763 D66 -3.13651 0.00001 0.00012 0.00004 0.00016 -3.13634 D67 -3.13593 -0.00000 -0.00029 0.00038 0.00009 -3.13584 D68 0.00326 0.00000 -0.00016 0.00027 0.00011 0.00337 D69 -0.01388 -0.00000 0.00008 -0.00016 -0.00009 -0.01397 D70 3.12870 0.00000 0.00001 0.00007 0.00008 3.12878 D71 3.13010 -0.00000 -0.00005 -0.00005 -0.00011 3.13000 D72 -0.01050 0.00000 -0.00012 0.00018 0.00006 -0.01044 D73 -3.13976 0.00001 0.00057 0.00005 0.00063 -3.13913 D74 0.00789 0.00001 0.00050 0.00023 0.00073 0.00862 D75 0.00974 -0.00000 -0.00007 0.00003 -0.00004 0.00970 D76 -3.12579 -0.00001 -0.00014 0.00021 0.00006 -3.12573 D77 3.13595 -0.00001 -0.00051 -0.00004 -0.00056 3.13539 D78 -0.01586 -0.00001 -0.00059 -0.00004 -0.00063 -0.01650 D79 -0.01293 0.00000 0.00008 -0.00002 0.00006 -0.01288 D80 3.11844 0.00000 0.00000 -0.00002 -0.00002 3.11842 D81 -0.00176 -0.00000 0.00001 0.00000 0.00002 -0.00175 D82 -3.13980 -0.00000 0.00005 -0.00000 0.00005 -3.13975 D83 3.13382 0.00001 0.00009 -0.00017 -0.00008 3.13374 D84 -0.00421 0.00001 0.00012 -0.00018 -0.00006 -0.00427 D85 -0.00322 0.00000 0.00004 -0.00005 -0.00002 -0.00323 D86 -3.13743 0.00000 0.00003 -0.00004 -0.00001 -3.13745 D87 3.13481 0.00000 0.00000 -0.00005 -0.00005 3.13477 D88 0.00059 0.00000 -0.00001 -0.00003 -0.00004 0.00055 D89 0.00007 -0.00000 -0.00003 0.00007 0.00004 0.00011 D90 -3.13411 -0.00000 -0.00005 0.00004 -0.00000 -3.13412 D91 3.13428 0.00000 -0.00002 0.00005 0.00003 3.13431 D92 0.00010 0.00000 -0.00004 0.00003 -0.00001 0.00009 D93 0.00813 -0.00000 -0.00003 -0.00003 -0.00006 0.00807 D94 -3.12310 -0.00000 0.00005 -0.00003 0.00002 -3.12307 D95 -3.14086 -0.00000 -0.00001 -0.00000 -0.00001 -3.14088 D96 0.01110 0.00000 0.00007 -0.00000 0.00006 0.01117 D97 2.68587 -0.00002 -0.00591 -0.00006 -0.00598 2.67988 D98 -1.49755 -0.00001 -0.00586 0.00016 -0.00570 -1.50325 D99 0.62810 -0.00002 -0.00638 0.00025 -0.00614 0.62195 D100 -0.83296 -0.00000 -0.00382 -0.00011 -0.00392 -0.83688 D101 1.26681 0.00002 -0.00376 0.00012 -0.00364 1.26317 D102 -2.89073 -0.00000 -0.00429 0.00020 -0.00408 -2.89481 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.017394 0.001800 NO RMS Displacement 0.004592 0.001200 NO Predicted change in Energy=-1.719325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.029041 -0.174737 0.011084 2 6 0 -0.124525 -0.063819 1.835047 3 6 0 1.007361 -0.315066 2.618260 4 6 0 0.938641 -0.231583 4.004264 5 6 0 -0.256688 0.114669 4.626235 6 6 0 -1.385678 0.369668 3.855370 7 6 0 -1.322005 0.278547 2.468984 8 1 0 -2.213977 0.462656 1.885626 9 1 0 -2.322082 0.633579 4.332593 10 1 0 -0.308840 0.183168 5.706568 11 1 0 1.821835 -0.435494 4.598249 12 1 0 1.934503 -0.581103 2.126986 13 6 0 0.523622 1.458728 -0.668840 14 6 0 0.306579 1.758005 -2.017008 15 6 0 0.780255 2.947445 -2.562081 16 6 0 1.460046 3.859491 -1.762645 17 6 0 1.671990 3.574165 -0.417096 18 6 0 1.214208 2.378331 0.124074 19 1 0 1.395822 2.162685 1.169573 20 1 0 2.196766 4.282611 0.212972 21 1 0 1.821802 4.789457 -2.185177 22 1 0 0.613090 3.161606 -3.611147 23 1 0 -0.239223 1.066249 -2.646891 24 6 0 -1.745194 -0.310751 -0.574672 25 6 0 -2.612456 0.774567 -0.734135 26 6 0 -3.917962 0.577729 -1.172688 27 6 0 -4.372102 -0.706842 -1.459340 28 6 0 -3.515339 -1.792331 -1.309587 29 6 0 -2.209018 -1.591763 -0.874326 30 1 0 -1.530181 -2.432326 -0.771793 31 1 0 -3.861523 -2.793715 -1.537960 32 1 0 -5.388073 -0.858857 -1.804608 33 1 0 -4.580315 1.427264 -1.294062 34 1 0 -2.270295 1.780810 -0.521766 35 6 0 1.166626 -1.353159 -0.355366 36 6 0 1.786913 -1.556646 -1.717348 37 1 0 2.774931 -2.017047 -1.616593 38 1 0 1.208251 -2.199627 -2.396353 39 1 0 1.942737 -0.607420 -2.238701 40 1 0 1.181169 -2.185879 0.339844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833774 0.000000 3 C 2.788220 1.399183 0.000000 4 C 4.095862 2.421563 1.390215 0.000000 5 C 4.633035 2.800009 2.411318 1.391240 0.000000 6 C 4.132352 2.420768 2.779557 2.405437 1.390638 7 C 2.841138 1.397515 2.408445 2.779899 2.411532 8 H 2.991874 2.155352 3.393910 3.861294 3.385707 9 H 4.985638 3.399022 3.863166 3.389486 2.149731 10 H 5.716712 3.883768 3.393858 2.150830 1.083759 11 H 4.931956 3.400257 2.144348 1.083712 2.150284 12 H 2.876276 2.142991 1.082459 2.153620 3.395830 13 C 1.837148 3.001282 3.766347 4.986711 5.518441 14 C 2.815257 4.282898 5.125858 6.372886 6.866621 15 C 4.115036 5.405652 6.126295 7.297136 7.795624 16 C 4.633453 5.553973 6.068293 7.089851 7.601884 17 C 4.115445 4.640533 4.978075 5.879621 6.412729 18 C 2.817010 3.268598 3.676702 4.684385 5.249491 19 H 2.945119 2.776982 2.896350 3.738583 4.344383 20 H 4.960619 5.187579 5.323413 6.027829 6.547371 21 H 5.716710 6.595807 7.056378 8.018727 8.518749 22 H 4.959119 6.372478 7.144803 8.343513 8.825803 23 H 2.945648 4.623633 5.584248 6.878197 7.335132 24 C 1.873372 2.914497 4.215613 5.308097 5.426423 25 C 2.904141 3.673334 5.052616 6.006251 5.892255 26 C 4.188837 4.883464 6.279106 7.144397 6.873635 27 C 4.670689 5.413720 6.761577 7.634188 7.392275 28 C 4.113807 4.937013 6.169693 7.107100 7.034872 29 C 2.792996 3.744386 4.916626 5.963094 6.081092 30 H 2.853205 3.792269 4.734381 5.809395 6.103087 31 H 4.939137 5.726662 6.864685 7.766746 7.710437 32 H 5.754119 6.448575 7.794809 8.611839 8.284601 33 H 5.051334 5.645238 7.040178 7.828340 7.447588 34 H 3.065133 3.682601 4.999549 5.901859 5.773435 35 C 1.678412 2.850856 3.153642 4.507359 5.384857 36 C 2.826175 4.301353 4.576758 5.933986 6.871000 37 H 3.685560 4.912817 4.894387 6.176882 7.260015 38 H 3.359534 4.923689 5.360808 6.701774 7.537821 39 H 2.985126 4.600489 4.954843 6.334356 7.244737 40 H 2.340977 2.905788 2.953189 4.160055 5.072780 6 7 8 9 10 6 C 0.000000 7 C 1.390835 0.000000 8 H 2.138835 1.081581 0.000000 9 H 1.083625 2.144583 2.455310 0.000000 10 H 2.149720 3.393752 4.278698 2.478673 0.000000 11 H 3.389439 3.863594 4.944975 4.287836 2.480099 12 H 3.861979 3.385382 4.284575 4.945571 4.293030 13 C 5.029905 3.826892 3.874520 5.813194 6.554836 14 C 6.267059 4.996519 4.823037 6.963592 7.906483 15 C 7.247060 6.070761 5.909459 7.906643 8.786235 16 C 7.199937 6.202391 6.192481 7.865299 8.510785 17 C 6.154031 5.306088 5.484957 6.867256 7.274738 18 C 4.971590 4.042287 4.304107 5.767248 6.188915 19 H 4.262060 3.553172 4.053823 5.115239 5.235330 20 H 6.435223 5.788253 6.069966 7.120864 7.298158 21 H 8.143136 7.203683 7.181932 8.770656 9.382813 22 H 8.218204 7.001759 6.744714 8.837939 9.825522 23 H 6.639200 5.288201 4.980732 7.296486 8.400296 24 C 4.496386 3.128930 2.621256 5.030487 6.462279 25 C 4.767859 3.488735 2.668187 5.076999 6.865789 26 C 5.633570 4.482218 3.502869 5.732196 7.778535 27 C 6.190617 5.070089 4.148979 6.288544 8.285677 28 C 5.990532 4.834961 4.121638 6.256444 7.963081 29 C 5.186051 3.932248 3.440640 5.663651 7.075962 30 H 5.411347 4.230225 3.988781 6.006798 7.092365 31 H 6.724939 5.651862 5.003929 6.969908 8.600383 32 H 7.040156 6.007511 5.043720 7.020891 9.127004 33 H 6.151493 5.108488 4.079270 6.114638 8.294703 34 H 4.683288 3.478597 2.745221 4.988349 6.722494 35 C 5.216578 4.102768 4.443840 6.172129 6.425290 36 C 6.695610 5.527991 5.750316 7.634311 7.907823 37 H 7.276637 6.224675 6.580553 8.270319 8.244955 38 H 7.239736 6.017893 6.093828 8.109809 8.581177 39 H 7.012185 5.797049 5.952597 7.931624 8.295898 40 H 5.047617 4.107616 4.575062 6.013663 6.052622 11 12 13 14 15 11 H 0.000000 12 H 2.478112 0.000000 13 C 5.745925 3.737397 0.000000 14 C 7.132255 5.029339 1.397938 0.000000 15 C 7.987458 5.980827 2.422086 1.391490 0.000000 16 C 7.683668 5.922264 2.799458 2.410691 1.390338 17 C 6.422889 4.879295 2.420165 2.778940 2.406020 18 C 5.320251 3.645372 1.396886 2.406829 2.779862 19 H 4.322943 2.955536 2.153149 3.391831 3.862643 20 H 6.452267 5.233350 3.398723 3.862545 3.389703 21 H 8.562416 6.888422 3.883079 3.393211 2.149391 22 H 9.044025 6.977118 3.400732 2.146003 1.083674 23 H 7.680837 5.498069 2.156075 1.083134 2.141362 24 C 6.284773 4.572988 2.878793 3.251132 4.576411 25 C 7.039993 5.540640 3.210502 3.336717 4.424170 26 C 8.202171 6.817777 4.556061 4.466842 5.442354 27 C 8.667922 7.256088 5.411348 5.317567 6.412226 28 C 8.076445 6.555752 5.224284 5.264255 6.518155 29 C 6.894478 5.215178 4.100615 4.342222 5.691106 30 H 6.637823 4.882006 4.401023 4.741636 6.122515 31 H 8.689927 7.205651 6.169938 6.190372 7.453580 32 H 9.651870 8.315931 6.450528 6.270737 7.287659 33 H 8.898131 7.627579 5.142185 4.951139 5.714415 34 H 6.918966 5.502259 2.816263 2.979353 3.850945 35 C 5.080326 2.710678 2.901453 3.630438 4.849131 36 C 6.414434 3.968925 3.433330 3.642540 4.691884 37 H 6.483360 4.096662 4.248252 4.528146 5.433126 38 H 7.239690 4.858771 4.103240 4.076734 5.167494 39 H 6.840180 4.365774 2.957586 2.884682 3.754065 40 H 4.648474 2.517279 3.838355 4.676952 5.910407 16 17 18 19 20 16 C 0.000000 17 C 1.391702 0.000000 18 C 2.411219 1.390125 0.000000 19 H 3.388389 2.141510 1.082847 0.000000 20 H 2.150546 1.083638 2.144669 2.459814 0.000000 21 H 1.083622 2.150695 3.393425 4.282025 2.479638 22 H 2.149730 3.390198 3.863514 4.946292 4.288190 23 H 3.386977 3.861913 3.392974 4.294292 4.945488 24 C 5.392195 5.176346 4.059245 4.361910 6.103967 25 C 5.211513 5.127840 4.236973 4.649437 6.027603 26 C 6.327795 6.387262 5.591327 6.019516 7.282589 27 C 7.413322 7.479595 6.575131 6.958039 8.416727 28 C 7.543395 7.516928 6.466716 6.775536 8.476512 29 C 6.630785 6.477507 5.336378 5.591805 7.423034 30 H 7.036349 6.815984 5.610407 5.783124 7.742756 31 H 8.522601 8.510347 7.434747 7.715978 9.478556 32 H 8.316328 8.451117 7.601929 7.999794 9.382703 33 H 6.528496 6.668551 6.040872 6.505733 7.506863 34 H 4.447037 4.332285 3.593870 4.055474 5.172377 35 C 5.407241 4.953557 3.762466 3.839158 5.757266 36 C 5.426180 5.294250 4.382108 4.724478 6.163687 37 H 6.023616 5.823824 4.978466 5.209110 6.585383 38 H 6.097368 6.121208 5.225924 5.637444 7.057276 39 H 4.518065 4.569157 3.876618 4.425938 5.476096 40 H 6.406616 5.830263 4.569427 4.432215 6.548961 21 22 23 24 25 21 H 0.000000 22 H 2.478764 0.000000 23 H 4.280570 2.459014 0.000000 24 C 6.428787 5.180633 2.908293 0.000000 25 C 6.155283 4.937541 3.062018 1.398387 0.000000 26 C 7.190875 5.757860 3.993125 2.422383 1.391194 27 C 8.312676 6.666882 4.651324 2.800030 2.411814 28 C 8.518900 6.847087 4.548933 2.422517 2.781242 29 C 7.660666 6.168388 3.753279 1.394962 2.404565 30 H 8.086259 6.629300 4.174038 2.141534 3.384804 31 H 9.498608 7.732148 5.408336 3.401747 3.865092 32 H 9.166819 7.445917 5.561127 3.883778 3.393824 33 H 7.285981 5.945443 4.561311 3.402371 2.147557 34 H 5.344544 4.445760 3.025229 2.157118 1.083835 35 C 6.442763 5.593713 3.616772 3.100550 4.353407 36 C 6.363419 5.217877 3.442217 3.915833 5.075009 37 H 6.896393 5.955691 4.433210 4.942528 6.131540 38 H 7.019140 5.529264 3.581046 3.950849 5.119238 39 H 5.398496 4.225769 2.780060 4.056827 4.992333 40 H 7.445901 6.672979 4.638366 3.593890 4.930442 26 27 28 29 30 26 C 0.000000 27 C 1.392313 0.000000 28 C 2.407910 1.390955 0.000000 29 C 2.777806 2.409203 1.391457 0.000000 30 H 3.862984 3.395074 2.153989 1.085301 0.000000 31 H 3.391643 2.149863 1.083867 2.148457 2.480478 32 H 2.150425 1.083751 2.150245 3.392487 4.292533 33 H 1.084045 2.150600 3.391196 3.861833 4.946971 34 H 2.141474 3.388960 3.864988 3.391505 4.284950 35 C 5.499944 5.684540 4.798355 3.423628 2.934413 36 C 6.115375 6.222717 5.323128 4.084040 3.558652 37 H 7.191991 7.267837 6.301765 5.056835 4.406828 38 H 5.957274 5.852071 4.864077 3.789959 3.192546 39 H 6.073611 6.363527 5.661966 4.479678 4.188468 40 H 5.993865 6.021912 4.993264 3.649733 2.940730 31 32 33 34 35 31 H 0.000000 32 H 2.478937 0.000000 33 H 4.288684 2.477798 0.000000 34 H 4.948831 4.281830 2.461225 0.000000 35 C 5.362464 6.731176 6.452848 4.654233 0.000000 36 C 5.785097 7.209366 7.044465 5.387854 1.510350 37 H 6.682209 8.246902 8.128158 6.409109 2.148973 38 H 5.176136 6.757167 6.919312 5.608764 2.209947 39 H 6.241823 7.347954 6.898006 5.138204 2.169199 40 H 5.415197 7.036661 6.994223 5.328189 1.084873 36 37 38 39 40 36 C 0.000000 37 H 1.094669 0.000000 38 H 1.099692 1.759503 0.000000 39 H 1.094130 1.751175 1.760525 0.000000 40 H 2.234927 2.529077 2.736366 3.117758 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.056242 0.066064 0.768263 2 6 0 -1.774825 0.057005 0.128642 3 6 0 -2.721131 0.885707 0.741400 4 6 0 -4.032826 0.918338 0.281956 5 6 0 -4.414701 0.133635 -0.801538 6 6 0 -3.479796 -0.690192 -1.418901 7 6 0 -2.168907 -0.731260 -0.955972 8 1 0 -1.459079 -1.390912 -1.436409 9 1 0 -3.770965 -1.309289 -2.259249 10 1 0 -5.436489 0.162139 -1.161637 11 1 0 -4.756466 1.560075 0.770780 12 1 0 -2.415801 1.495471 1.582043 13 6 0 0.919808 1.358997 -0.098202 14 6 0 2.316496 1.301002 -0.109640 15 6 0 3.062290 2.335470 -0.666337 16 6 0 2.421249 3.430804 -1.234097 17 6 0 1.030902 3.492177 -1.235920 18 6 0 0.285556 2.467293 -0.664502 19 1 0 -0.795326 2.532428 -0.661608 20 1 0 0.524559 4.340564 -1.681034 21 1 0 3.001837 4.232564 -1.674930 22 1 0 4.144593 2.281437 -0.659311 23 1 0 2.828958 0.444328 0.310683 24 6 0 0.684743 -1.505391 0.067554 25 6 0 1.190062 -1.633189 -1.230062 26 6 0 1.720261 -2.843180 -1.666217 27 6 0 1.753739 -3.940185 -0.809482 28 6 0 1.258983 -3.821532 0.485081 29 6 0 0.732731 -2.608906 0.919534 30 1 0 0.360792 -2.504629 1.933766 31 1 0 1.288917 -4.670325 1.158447 32 1 0 2.170463 -4.881305 -1.148823 33 1 0 2.110551 -2.929364 -2.673887 34 1 0 1.177179 -0.785568 -1.905392 35 6 0 -0.106438 0.350986 2.421553 36 6 0 1.090179 0.712233 3.269353 37 1 0 0.771663 1.284010 4.146804 38 1 0 1.665169 -0.146416 3.645426 39 1 0 1.794643 1.349988 2.727024 40 1 0 -0.971811 -0.075010 2.918148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973278 0.2865248 0.2002222 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.6751095950 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.23D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.76D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.000295 -0.000061 0.002792 Ang= 0.32 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) = -1115.11147385 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0036 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 15 -0.000020041 0.000015684 0.000009383 2 6 0.000024968 0.000001714 -0.000015743 3 6 -0.000004983 -0.000010979 0.000005005 4 6 0.000000584 -0.000000797 0.000004591 5 6 0.000001440 0.000003256 -0.000002052 6 6 -0.000001844 -0.000002427 -0.000004227 7 6 -0.000004161 0.000010563 -0.000017598 8 1 -0.000006934 0.000003201 -0.000016565 9 1 0.000001155 0.000000943 -0.000001778 10 1 0.000001199 -0.000000857 -0.000000367 11 1 0.000000501 -0.000001476 -0.000000123 12 1 0.000000550 -0.000005797 0.000001148 13 6 -0.000010809 0.000025095 0.000051236 14 6 0.000000138 -0.000020291 0.000013792 15 6 0.000013245 -0.000008236 -0.000003992 16 6 -0.000000401 0.000005155 0.000001467 17 6 0.000007060 -0.000007364 -0.000005298 18 6 0.000023232 0.000004965 -0.000011956 19 1 -0.000004352 0.000010658 -0.000003244 20 1 -0.000003316 0.000001577 0.000002361 21 1 -0.000003014 -0.000000652 -0.000000097 22 1 -0.000002087 -0.000001039 -0.000000430 23 1 -0.000034345 -0.000014180 -0.000010922 24 6 0.000024428 0.000004525 -0.000026511 25 6 0.000007047 0.000007660 -0.000000686 26 6 0.000002567 0.000002112 0.000007219 27 6 0.000000737 -0.000005360 -0.000001576 28 6 -0.000001204 0.000001463 0.000002503 29 6 -0.000004977 -0.000006222 0.000005118 30 1 0.000001761 0.000001296 0.000000029 31 1 -0.000000229 0.000000107 -0.000000254 32 1 -0.000000838 0.000002072 0.000000150 33 1 -0.000001205 -0.000000099 0.000001621 34 1 0.000004360 -0.000001818 0.000011336 35 6 -0.000006340 -0.000052257 -0.000028837 36 6 -0.000008712 0.000016239 0.000029507 37 1 -0.000002434 -0.000002047 -0.000000274 38 1 -0.000001491 -0.000000075 -0.000000492 39 1 -0.000004914 0.000026905 -0.000008398 40 1 0.000013660 -0.000003217 0.000014952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052257 RMS 0.000012005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111403 RMS 0.000017171 Search for a local minimum. Step number 19 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -1.81D-06 DEPred=-1.72D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 2.1258D+00 6.3856D-02 Trust test= 1.05D+00 RLast= 2.13D-02 DXMaxT set to 1.26D+00 ITU= 1 0 1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00137 0.00265 0.00468 0.00626 0.00837 Eigenvalues --- 0.01100 0.01652 0.01712 0.01755 0.02112 Eigenvalues --- 0.02123 0.02153 0.02180 0.02181 0.02189 Eigenvalues --- 0.02198 0.02202 0.02204 0.02210 0.02214 Eigenvalues --- 0.02219 0.02221 0.02223 0.02226 0.02234 Eigenvalues --- 0.02284 0.02330 0.02339 0.02374 0.02384 Eigenvalues --- 0.02400 0.02402 0.02466 0.06002 0.06455 Eigenvalues --- 0.06688 0.07072 0.08283 0.11973 0.15048 Eigenvalues --- 0.15599 0.15939 0.15974 0.15987 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16019 0.16023 Eigenvalues --- 0.16073 0.16206 0.16546 0.17892 0.19433 Eigenvalues --- 0.21937 0.22001 0.22002 0.22008 0.22039 Eigenvalues --- 0.22123 0.23393 0.23432 0.23603 0.24172 Eigenvalues --- 0.24650 0.24843 0.25177 0.25504 0.27888 Eigenvalues --- 0.30070 0.32645 0.34629 0.34784 0.34982 Eigenvalues --- 0.35415 0.35576 0.35592 0.35640 0.35646 Eigenvalues --- 0.35669 0.35673 0.35677 0.35686 0.35753 Eigenvalues --- 0.35782 0.35802 0.35809 0.35860 0.36114 Eigenvalues --- 0.36721 0.42173 0.42348 0.42624 0.42772 Eigenvalues --- 0.43887 0.44512 0.46022 0.46272 0.46502 Eigenvalues --- 0.46564 0.47050 0.47101 0.47546 0.47739 Eigenvalues --- 0.48069 0.48928 0.49631 0.51701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.21906631D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16795 -1.44004 0.16973 0.14574 -0.04970 RFO-DIIS coefs: -0.01148 0.01780 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00490412 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46533 -0.00005 0.00008 -0.00010 -0.00002 3.46531 R2 3.47171 -0.00002 -0.00018 0.00005 -0.00014 3.47157 R3 3.54016 -0.00003 -0.00017 0.00006 -0.00011 3.54005 R4 3.17174 0.00000 -0.00023 0.00010 -0.00013 3.17161 R5 2.64407 -0.00000 -0.00004 0.00001 -0.00003 2.64404 R6 2.64092 -0.00001 0.00001 0.00001 0.00002 2.64094 R7 2.62713 0.00000 0.00003 -0.00001 0.00002 2.62715 R8 2.04555 0.00000 -0.00000 0.00001 0.00001 2.04556 R9 2.62906 0.00000 -0.00001 -0.00001 -0.00002 2.62904 R10 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R11 2.62793 0.00001 0.00002 0.00000 0.00002 2.62795 R12 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R13 2.62830 -0.00001 -0.00003 -0.00001 -0.00004 2.62826 R14 2.04775 -0.00000 -0.00000 -0.00000 -0.00000 2.04775 R15 2.04389 0.00002 0.00003 -0.00002 0.00001 2.04390 R16 2.64172 -0.00001 -0.00003 -0.00001 -0.00004 2.64168 R17 2.63973 0.00001 -0.00001 0.00000 -0.00001 2.63973 R18 2.62953 -0.00000 0.00001 0.00003 0.00003 2.62957 R19 2.04683 0.00003 0.00009 -0.00002 0.00007 2.04689 R20 2.62736 0.00000 -0.00004 0.00002 -0.00002 2.62733 R21 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R22 2.62994 0.00000 0.00004 0.00000 0.00004 2.62998 R23 2.04775 -0.00000 -0.00000 0.00000 -0.00000 2.04775 R24 2.62696 0.00000 -0.00007 0.00003 -0.00005 2.62691 R25 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R26 2.04628 -0.00001 0.00000 0.00001 0.00001 2.04630 R27 2.64257 -0.00001 0.00003 0.00001 0.00004 2.64261 R28 2.63610 0.00000 -0.00005 0.00001 -0.00004 2.63605 R29 2.62898 -0.00000 -0.00005 0.00002 -0.00004 2.62894 R30 2.04815 0.00000 0.00004 -0.00002 0.00001 2.04817 R31 2.63109 0.00001 0.00005 -0.00001 0.00004 2.63113 R32 2.04855 -0.00000 -0.00000 0.00000 0.00000 2.04855 R33 2.62852 0.00000 -0.00003 -0.00001 -0.00004 2.62848 R34 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 R35 2.62947 -0.00000 0.00002 0.00001 0.00003 2.62950 R36 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R37 2.05092 0.00000 0.00001 -0.00001 0.00000 2.05092 R38 2.85415 -0.00003 -0.00016 0.00006 -0.00011 2.85404 R39 2.05011 0.00001 -0.00010 0.00009 -0.00001 2.05011 R40 2.06862 -0.00000 0.00003 0.00000 0.00003 2.06866 R41 2.07812 0.00000 0.00001 -0.00002 -0.00001 2.07810 R42 2.06761 0.00003 0.00002 0.00004 0.00005 2.06766 A1 1.91440 0.00002 0.00039 -0.00016 0.00023 1.91463 A2 1.80913 -0.00002 -0.00029 0.00017 -0.00012 1.80900 A3 1.89272 0.00003 0.00064 -0.00015 0.00050 1.89322 A4 1.77603 -0.00001 -0.00019 0.00024 0.00004 1.77608 A5 1.94013 -0.00001 -0.00040 -0.00002 -0.00041 1.93972 A6 2.12077 0.00001 -0.00012 -0.00008 -0.00020 2.12057 A7 2.06936 0.00007 0.00021 -0.00001 0.00020 2.06956 A8 2.13858 -0.00009 -0.00023 0.00001 -0.00022 2.13836 A9 2.07515 0.00002 0.00001 0.00001 0.00002 2.07517 A10 2.10284 -0.00001 -0.00001 0.00001 -0.00000 2.10284 A11 2.07484 0.00001 -0.00003 0.00003 0.00000 2.07484 A12 2.10548 0.00000 0.00003 -0.00004 -0.00000 2.10548 A13 2.09801 -0.00000 -0.00000 -0.00001 -0.00001 2.09799 A14 2.08847 0.00000 -0.00001 0.00001 0.00000 2.08847 A15 2.09671 0.00000 0.00001 0.00000 0.00001 2.09672 A16 2.08903 0.00000 0.00000 0.00001 0.00001 2.08904 A17 2.09754 -0.00000 0.00002 -0.00002 -0.00001 2.09754 A18 2.09661 -0.00000 -0.00002 0.00002 -0.00000 2.09661 A19 2.09829 -0.00000 -0.00001 0.00001 0.00000 2.09829 A20 2.09681 0.00000 -0.00001 0.00001 -0.00000 2.09681 A21 2.08806 -0.00000 0.00002 -0.00002 -0.00000 2.08806 A22 2.10301 -0.00001 0.00000 -0.00002 -0.00001 2.10300 A23 2.09866 -0.00001 0.00001 0.00002 0.00002 2.09869 A24 2.08142 0.00001 -0.00001 -0.00000 -0.00001 2.08141 A25 2.10073 -0.00011 -0.00025 0.00002 -0.00023 2.10050 A26 2.10406 0.00010 0.00012 -0.00004 0.00008 2.10414 A27 2.07515 0.00001 0.00007 -0.00000 0.00006 2.07521 A28 2.10356 -0.00000 -0.00002 -0.00001 -0.00003 2.10354 A29 2.09710 -0.00000 -0.00004 -0.00001 -0.00005 2.09706 A30 2.08250 0.00001 0.00006 0.00001 0.00007 2.08257 A31 2.09664 -0.00000 -0.00003 0.00000 -0.00003 2.09661 A32 2.08935 -0.00000 0.00001 0.00000 0.00001 2.08936 A33 2.09719 0.00000 0.00002 -0.00001 0.00002 2.09720 A34 2.08966 0.00000 0.00002 0.00001 0.00003 2.08969 A35 2.09670 -0.00000 -0.00000 -0.00001 -0.00001 2.09669 A36 2.09682 0.00000 -0.00001 -0.00000 -0.00002 2.09681 A37 2.09740 0.00000 0.00002 -0.00003 -0.00001 2.09739 A38 2.09656 -0.00000 -0.00001 0.00000 -0.00000 2.09655 A39 2.08923 -0.00000 -0.00002 0.00003 0.00001 2.08924 A40 2.10382 -0.00001 -0.00006 0.00003 -0.00003 2.10379 A41 2.09424 0.00001 0.00004 -0.00004 0.00000 2.09424 A42 2.08513 -0.00000 0.00002 0.00002 0.00003 2.08516 A43 2.17326 -0.00002 -0.00005 0.00005 0.00000 2.17326 A44 2.03615 0.00001 0.00002 -0.00001 0.00001 2.03616 A45 2.07375 0.00001 0.00003 -0.00004 -0.00001 2.07374 A46 2.10380 -0.00001 -0.00000 0.00001 0.00001 2.10381 A47 2.09720 -0.00000 -0.00004 0.00002 -0.00003 2.09717 A48 2.08217 0.00001 0.00005 -0.00003 0.00002 2.08219 A49 2.09616 0.00000 -0.00003 0.00002 -0.00001 2.09615 A50 2.09184 0.00000 0.00003 -0.00001 0.00003 2.09186 A51 2.09518 -0.00000 -0.00001 -0.00001 -0.00002 2.09516 A52 2.09085 0.00000 0.00002 -0.00002 0.00000 2.09085 A53 2.09530 -0.00000 -0.00002 0.00001 -0.00002 2.09528 A54 2.09701 0.00000 -0.00000 0.00001 0.00001 2.09703 A55 2.09377 -0.00000 -0.00001 0.00000 -0.00000 2.09377 A56 2.09623 0.00000 0.00001 -0.00001 0.00000 2.09623 A57 2.09317 0.00000 -0.00001 0.00001 -0.00000 2.09317 A58 2.10798 -0.00000 -0.00002 0.00003 0.00001 2.10799 A59 2.07483 -0.00000 -0.00006 -0.00002 -0.00008 2.07475 A60 2.10033 0.00000 0.00008 -0.00001 0.00007 2.10040 A61 2.17710 -0.00008 -0.00049 -0.00006 -0.00056 2.17654 A62 1.99116 0.00004 0.00094 -0.00009 0.00084 1.99200 A63 2.05890 0.00004 0.00032 0.00011 0.00043 2.05933 A64 1.92234 0.00000 0.00033 -0.00006 0.00026 1.92260 A65 2.00365 0.00000 -0.00007 -0.00007 -0.00014 2.00351 A66 1.95120 -0.00001 -0.00028 0.00012 -0.00016 1.95104 A67 1.86070 -0.00000 0.00002 -0.00001 0.00001 1.86071 A68 1.85480 0.00001 0.00008 0.00004 0.00012 1.85492 A69 1.86292 0.00000 -0.00007 -0.00002 -0.00008 1.86283 D1 -1.55624 -0.00002 -0.00337 -0.00006 -0.00343 -1.55966 D2 1.57026 -0.00002 -0.00353 -0.00006 -0.00359 1.56667 D3 2.84130 -0.00001 -0.00317 -0.00034 -0.00351 2.83779 D4 -0.31538 -0.00000 -0.00332 -0.00035 -0.00367 -0.31906 D5 0.56552 -0.00001 -0.00322 -0.00027 -0.00348 0.56204 D6 -2.59117 -0.00001 -0.00337 -0.00028 -0.00364 -2.59482 D7 -2.79105 0.00003 0.00563 -0.00019 0.00544 -2.78561 D8 0.43803 0.00003 0.00656 0.00007 0.00663 0.44466 D9 -0.88332 0.00000 0.00535 0.00006 0.00540 -0.87792 D10 2.34576 0.00001 0.00628 0.00031 0.00659 2.35235 D11 1.39909 -0.00000 0.00482 0.00011 0.00494 1.40402 D12 -1.65502 -0.00000 0.00575 0.00037 0.00612 -1.64889 D13 1.42131 -0.00001 -0.00311 0.00014 -0.00296 1.41835 D14 -1.72738 -0.00001 -0.00239 0.00014 -0.00225 -1.72963 D15 -0.56612 -0.00002 -0.00336 0.00017 -0.00319 -0.56931 D16 2.56837 -0.00001 -0.00264 0.00017 -0.00247 2.56590 D17 -2.73147 0.00001 -0.00257 0.00004 -0.00254 -2.73400 D18 0.40303 0.00001 -0.00186 0.00004 -0.00182 0.40121 D19 -2.91258 -0.00000 0.00253 -0.00017 0.00236 -2.91022 D20 0.59139 -0.00001 0.00009 -0.00008 0.00001 0.59140 D21 -0.80671 0.00003 0.00319 -0.00048 0.00271 -0.80399 D22 2.69727 0.00002 0.00075 -0.00039 0.00036 2.69763 D23 1.28037 0.00000 0.00245 -0.00022 0.00224 1.28261 D24 -1.49884 -0.00001 0.00001 -0.00013 -0.00011 -1.49895 D25 3.13256 0.00000 -0.00023 0.00005 -0.00018 3.13238 D26 -0.01549 -0.00000 -0.00015 0.00007 -0.00008 -0.01558 D27 0.00550 -0.00000 -0.00008 0.00006 -0.00002 0.00548 D28 3.14063 -0.00000 0.00000 0.00008 0.00008 3.14071 D29 -3.12475 -0.00000 0.00036 -0.00006 0.00030 -3.12445 D30 0.03135 -0.00000 0.00037 -0.00000 0.00037 0.03171 D31 0.00170 0.00000 0.00020 -0.00007 0.00014 0.00184 D32 -3.12539 0.00000 0.00022 -0.00001 0.00020 -3.12519 D33 -0.00963 -0.00000 -0.00007 -0.00004 -0.00011 -0.00973 D34 3.13435 -0.00000 -0.00013 0.00005 -0.00008 3.13426 D35 3.13854 0.00000 -0.00016 -0.00005 -0.00021 3.13833 D36 -0.00068 0.00000 -0.00021 0.00003 -0.00018 -0.00086 D37 0.00646 0.00000 0.00011 0.00001 0.00012 0.00658 D38 -3.13767 -0.00000 -0.00001 0.00008 0.00007 -3.13761 D39 -3.13752 0.00000 0.00016 -0.00007 0.00009 -3.13743 D40 0.00153 0.00000 0.00004 0.00000 0.00004 0.00157 D41 0.00073 -0.00000 0.00001 -0.00001 -0.00000 0.00073 D42 3.13458 -0.00000 -0.00004 0.00003 -0.00001 3.13457 D43 -3.13832 0.00000 0.00013 -0.00009 0.00005 -3.13827 D44 -0.00448 0.00000 0.00008 -0.00004 0.00004 -0.00444 D45 -0.00482 -0.00000 -0.00017 0.00004 -0.00013 -0.00495 D46 3.12242 0.00000 -0.00018 -0.00001 -0.00019 3.12222 D47 -3.13870 -0.00000 -0.00012 -0.00000 -0.00012 -3.13882 D48 -0.01147 0.00000 -0.00013 -0.00005 -0.00019 -0.01166 D49 -3.04656 0.00000 0.00107 0.00003 0.00110 -3.04546 D50 0.10185 0.00001 0.00132 -0.00008 0.00124 0.10309 D51 0.00898 0.00000 0.00015 -0.00022 -0.00007 0.00891 D52 -3.12579 0.00001 0.00040 -0.00033 0.00007 -3.12572 D53 3.06100 -0.00001 -0.00090 -0.00003 -0.00094 3.06006 D54 -0.08175 -0.00001 -0.00116 0.00008 -0.00108 -0.08284 D55 0.00562 -0.00000 0.00003 0.00022 0.00025 0.00587 D56 -3.13713 -0.00000 -0.00022 0.00033 0.00010 -3.13702 D57 -0.01531 -0.00000 -0.00021 0.00007 -0.00014 -0.01544 D58 3.13103 0.00000 -0.00003 0.00001 -0.00002 3.13101 D59 3.11952 -0.00001 -0.00045 0.00018 -0.00027 3.11925 D60 -0.01732 -0.00000 -0.00028 0.00012 -0.00016 -0.01748 D61 0.00692 0.00000 0.00007 0.00009 0.00016 0.00708 D62 -3.13279 0.00001 0.00010 0.00004 0.00014 -3.13265 D63 -3.13944 -0.00000 -0.00011 0.00015 0.00004 -3.13940 D64 0.00404 -0.00000 -0.00008 0.00010 0.00002 0.00406 D65 0.00763 0.00000 0.00011 -0.00009 0.00002 0.00766 D66 -3.13634 0.00000 0.00018 -0.00010 0.00008 -3.13626 D67 -3.13584 -0.00000 0.00009 -0.00004 0.00004 -3.13580 D68 0.00337 0.00000 0.00015 -0.00005 0.00010 0.00346 D69 -0.01397 -0.00000 -0.00016 -0.00006 -0.00023 -0.01420 D70 3.12878 0.00000 0.00009 -0.00018 -0.00009 3.12869 D71 3.13000 -0.00000 -0.00023 -0.00006 -0.00029 3.12971 D72 -0.01044 -0.00000 0.00003 -0.00017 -0.00014 -0.01058 D73 -3.13913 0.00001 0.00076 -0.00012 0.00064 -3.13849 D74 0.00862 -0.00000 0.00073 -0.00016 0.00057 0.00920 D75 0.00970 -0.00000 0.00003 -0.00012 -0.00009 0.00961 D76 -3.12573 -0.00001 0.00000 -0.00016 -0.00016 -3.12589 D77 3.13539 -0.00000 -0.00062 0.00014 -0.00048 3.13492 D78 -0.01650 -0.00000 -0.00058 0.00008 -0.00050 -0.01699 D79 -0.01288 0.00000 0.00005 0.00014 0.00020 -0.01268 D80 3.11842 0.00000 0.00009 0.00008 0.00018 3.11860 D81 -0.00175 -0.00000 -0.00007 0.00002 -0.00006 -0.00180 D82 -3.13975 -0.00000 -0.00007 0.00001 -0.00005 -3.13980 D83 3.13374 0.00000 -0.00004 0.00005 0.00001 3.13375 D84 -0.00427 0.00000 -0.00003 0.00005 0.00002 -0.00425 D85 -0.00323 0.00000 0.00003 0.00007 0.00009 -0.00314 D86 -3.13745 0.00000 0.00001 0.00002 0.00002 -3.13742 D87 3.13477 0.00000 0.00002 0.00007 0.00009 3.13485 D88 0.00055 0.00000 -0.00000 0.00002 0.00002 0.00057 D89 0.00011 -0.00000 0.00006 -0.00004 0.00001 0.00012 D90 -3.13412 -0.00000 -0.00003 -0.00001 -0.00004 -3.13416 D91 3.13431 0.00000 0.00008 0.00001 0.00008 3.13440 D92 0.00009 0.00000 -0.00000 0.00004 0.00003 0.00012 D93 0.00807 -0.00000 -0.00010 -0.00006 -0.00016 0.00791 D94 -3.12307 -0.00000 -0.00014 -0.00000 -0.00014 -3.12321 D95 -3.14088 -0.00000 -0.00001 -0.00009 -0.00011 -3.14098 D96 0.01117 -0.00000 -0.00006 -0.00003 -0.00009 0.01108 D97 2.67988 -0.00001 -0.00461 0.00022 -0.00439 2.67549 D98 -1.50325 -0.00000 -0.00439 0.00012 -0.00428 -1.50753 D99 0.62195 -0.00001 -0.00475 0.00014 -0.00462 0.61734 D100 -0.83688 0.00000 -0.00198 0.00009 -0.00189 -0.83877 D101 1.26317 0.00001 -0.00176 -0.00002 -0.00178 1.26139 D102 -2.89481 0.00000 -0.00212 0.00000 -0.00212 -2.89693 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.021259 0.001800 NO RMS Displacement 0.004905 0.001200 NO Predicted change in Energy=-6.086323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.029029 -0.174593 0.011734 2 6 0 -0.125439 -0.063541 1.835599 3 6 0 1.004969 -0.318360 2.619760 4 6 0 0.935340 -0.234647 4.005715 5 6 0 -0.259378 0.115516 4.626645 6 6 0 -1.386913 0.374070 3.854812 7 6 0 -1.322390 0.282600 2.468507 8 1 0 -2.213335 0.469344 1.884413 9 1 0 -2.322857 0.641036 4.331232 10 1 0 -0.312219 0.184252 5.706929 11 1 0 1.817362 -0.441421 4.600454 12 1 0 1.931707 -0.587248 2.129269 13 6 0 0.523360 1.458744 -0.668483 14 6 0 0.300742 1.759638 -2.015358 15 6 0 0.775070 2.948235 -2.561748 16 6 0 1.460958 3.857844 -1.764770 17 6 0 1.678517 3.570865 -0.420445 18 6 0 1.220249 2.375773 0.121887 19 1 0 1.406288 2.158729 1.166327 20 1 0 2.208016 4.277479 0.207727 21 1 0 1.823127 4.787221 -2.188238 22 1 0 0.603547 3.163681 -3.609849 23 1 0 -0.250048 1.069851 -2.643118 24 6 0 -1.744893 -0.311394 -0.574604 25 6 0 -2.613600 0.773202 -0.731265 26 6 0 -3.919001 0.575729 -1.169783 27 6 0 -4.371606 -0.708770 -1.459279 28 6 0 -3.513443 -1.793503 -1.312287 29 6 0 -2.207239 -1.592291 -0.876918 30 1 0 -1.527292 -2.432198 -0.776375 31 1 0 -3.858438 -2.794798 -1.542841 32 1 0 -5.387508 -0.861262 -1.804543 33 1 0 -4.582505 1.424682 -1.288929 34 1 0 -2.272625 1.779379 -0.516647 35 6 0 1.167086 -1.352422 -0.354853 36 6 0 1.789301 -1.552805 -1.716352 37 1 0 2.779104 -2.009324 -1.615259 38 1 0 1.213613 -2.197693 -2.396066 39 1 0 1.941516 -0.602635 -2.237112 40 1 0 1.182537 -2.185702 0.339660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833761 0.000000 3 C 2.788356 1.399165 0.000000 4 C 4.095961 2.421556 1.390226 0.000000 5 C 4.633006 2.799989 2.411308 1.391230 0.000000 6 C 4.132211 2.420751 2.779551 2.405445 1.390651 7 C 2.840967 1.397525 2.408449 2.779910 2.411529 8 H 2.991618 2.155379 3.393920 3.861306 3.385702 9 H 4.985448 3.399008 3.863159 3.389488 2.149741 10 H 5.716684 3.883746 3.393849 2.150816 1.083758 11 H 4.932108 3.400249 2.144359 1.083712 2.150283 12 H 2.876530 2.142980 1.082463 2.153631 3.395824 13 C 1.837076 3.001453 3.768632 4.988530 5.518634 14 C 2.814992 4.281996 5.128190 6.374419 6.865354 15 C 4.114784 5.405403 6.129562 7.299863 7.795343 16 C 4.633242 5.554869 6.072290 7.093888 7.603601 17 C 4.115343 4.642511 4.982227 5.884312 6.416229 18 C 2.817003 3.270770 3.680227 4.688239 5.252704 19 H 2.945220 2.780756 2.899913 3.743283 4.350054 20 H 4.960579 5.190322 5.327942 6.033548 6.552618 21 H 5.716490 6.596822 7.060678 8.023239 8.520814 22 H 4.958831 6.371757 7.147991 8.345989 8.824726 23 H 2.945296 4.621582 5.585704 6.878506 7.332142 24 C 1.873314 2.914300 4.214944 5.307435 5.426048 25 C 2.904110 3.671495 5.051229 6.004142 5.889152 26 C 4.188784 4.881814 6.277381 7.141927 6.870460 27 C 4.670633 5.413176 6.760069 7.632472 7.391099 28 C 4.113758 4.937664 6.168718 7.106536 7.035922 29 C 2.792931 3.745493 4.916090 5.963146 6.082761 30 H 2.853074 3.794487 4.734384 5.810523 6.106642 31 H 4.939087 5.727906 6.863871 7.766670 7.712699 32 H 5.754064 6.447974 7.793136 8.609887 8.283236 33 H 5.051302 5.642953 7.038175 7.825167 7.442940 34 H 3.065095 3.679650 4.998018 5.899076 5.768453 35 C 1.678344 2.851301 3.153394 4.507515 5.385626 36 C 2.825651 4.301220 4.576123 5.933704 6.871244 37 H 3.684597 4.912318 4.893087 6.176107 7.260075 38 H 3.360606 4.924902 5.360405 6.701775 7.539172 39 H 2.982974 4.598903 4.954508 6.334090 7.243676 40 H 2.341511 2.907267 2.952516 4.160250 5.074738 6 7 8 9 10 6 C 0.000000 7 C 1.390816 0.000000 8 H 2.138813 1.081583 0.000000 9 H 1.083623 2.144564 2.455280 0.000000 10 H 2.149730 3.393744 4.278686 2.478681 0.000000 11 H 3.389452 3.863605 4.944987 4.287844 2.480095 12 H 3.861977 3.385390 4.284591 4.945568 4.293026 13 C 5.028504 3.825024 3.871135 5.810916 6.555029 14 C 6.263136 4.992118 4.815979 6.957999 7.905143 15 C 7.243807 6.066994 5.902865 7.901487 8.785945 16 C 7.199079 6.200808 6.188609 7.862973 8.512680 17 C 6.155825 5.306993 5.484370 6.868285 7.278523 18 C 4.973815 4.043885 4.304702 5.769012 6.192246 19 H 4.267896 3.558261 4.058490 5.121186 5.241078 20 H 6.439048 5.790850 6.071368 7.124312 7.303924 21 H 8.142401 7.202163 7.177991 8.768324 9.385131 22 H 8.213709 6.996876 6.736556 8.831101 9.824357 23 H 6.633225 5.281893 4.971282 7.288483 8.397110 24 C 4.496413 3.129195 2.622166 5.030745 6.461879 25 C 4.764049 3.485177 2.663515 5.072561 6.862475 26 C 5.630159 4.479450 3.499818 5.728273 7.775044 27 C 6.190355 5.070310 4.150465 6.288829 8.284362 28 C 5.993280 4.837904 4.126699 6.260494 7.964217 29 C 5.189295 3.935740 3.446060 5.667976 7.077730 30 H 5.416893 4.235726 3.996172 6.013763 7.096157 31 H 6.729399 5.656221 5.010695 6.976225 8.602883 32 H 7.039823 6.007709 5.045224 7.021163 9.125452 33 H 6.146028 5.104021 4.073786 6.107890 8.289514 34 H 4.676433 3.471950 2.735835 4.979988 6.717181 35 C 5.217754 4.103919 4.445266 6.173571 6.426112 36 C 6.696196 5.528506 5.751147 7.635186 7.908152 37 H 7.277220 6.225136 6.581485 8.271347 8.245150 38 H 7.242249 6.020568 6.097504 8.113048 8.582562 39 H 7.010273 5.794789 5.949697 7.929360 8.294957 40 H 5.050820 4.110859 4.579025 6.017548 6.054631 11 12 13 14 15 11 H 0.000000 12 H 2.478123 0.000000 13 C 5.748632 3.741248 0.000000 14 C 7.135389 5.034467 1.397916 0.000000 15 C 7.992077 5.986910 2.422065 1.391507 0.000000 16 C 7.689394 5.928236 2.799396 2.410677 1.390325 17 C 6.428620 4.884163 2.420118 2.778949 2.406048 18 C 5.324537 3.649006 1.396883 2.406852 2.779892 19 H 4.327008 2.956977 2.153153 3.391847 3.862680 20 H 6.458845 5.237770 3.398688 3.862555 3.389723 21 H 8.568843 6.894749 3.883015 3.393199 2.149372 22 H 9.048712 6.983620 3.400717 2.146026 1.083675 23 H 7.682934 5.502882 2.156057 1.083170 2.141451 24 C 6.283931 4.572135 2.878745 3.248010 4.574291 25 C 7.038179 5.540153 3.211608 3.333967 4.423180 26 C 8.199762 6.816674 4.556928 4.463504 5.440649 27 C 8.665747 7.254254 5.411484 5.313482 6.409165 28 C 8.075030 6.553550 5.223731 5.259955 6.514336 29 C 6.893731 5.213267 4.099808 4.338368 5.687636 30 H 6.637785 4.879681 4.399572 4.737961 6.118618 31 H 8.688680 7.203017 6.169057 6.185866 7.449161 32 H 9.649373 8.313896 6.450691 6.266557 7.284435 33 H 8.895250 7.626723 5.143536 4.948332 5.713571 34 H 6.916984 5.502563 2.818402 2.978043 3.851897 35 C 5.080143 2.709428 2.900930 3.632182 4.849713 36 C 6.413891 3.967541 3.430753 3.643830 4.690707 37 H 6.482157 4.094127 4.244085 4.528514 5.430413 38 H 7.238805 4.856733 4.102502 4.079061 5.167238 39 H 6.840593 4.366419 2.953142 2.884727 3.751622 40 H 4.647567 2.513764 3.838339 4.678609 5.911135 16 17 18 19 20 16 C 0.000000 17 C 1.391725 0.000000 18 C 2.411213 1.390101 0.000000 19 H 3.388407 2.141514 1.082854 0.000000 20 H 2.150566 1.083639 2.144654 2.459834 0.000000 21 H 1.083620 2.150703 3.393408 4.282035 2.479642 22 H 2.149728 3.390230 3.863544 4.946329 4.288211 23 H 3.387025 3.861957 3.393002 4.294296 4.945531 24 C 5.392265 5.178363 4.061777 4.366039 6.106987 25 C 5.213940 5.132816 4.241992 4.656183 6.034040 26 C 6.330107 6.392540 5.596469 6.026775 7.289776 27 C 7.413912 7.483211 6.579007 6.964224 8.422174 28 C 7.542355 7.518529 6.468968 6.779928 8.479526 29 C 6.629323 6.478090 5.337679 5.594871 7.424630 30 H 7.033575 6.814739 5.610030 5.784168 7.742141 31 H 8.520732 8.511129 7.436342 7.719739 9.480689 32 H 8.317032 8.455069 7.606049 8.006378 9.388710 33 H 6.532239 6.675385 6.047059 6.514043 7.515957 34 H 4.451681 4.339378 3.600497 4.063337 5.180865 35 C 5.405654 4.950214 3.758929 3.833978 5.752897 36 C 5.420819 5.286175 4.374548 4.715085 6.153830 37 H 6.015274 5.811831 4.967573 5.195624 6.570641 38 H 6.093376 6.115184 5.220797 5.630824 7.049570 39 H 4.511088 4.559337 3.867301 4.415314 5.464776 40 H 6.405512 5.827677 4.566826 4.428038 6.545359 21 22 23 24 25 21 H 0.000000 22 H 2.478756 0.000000 23 H 4.280631 2.459129 0.000000 24 C 6.428877 5.177261 2.901923 0.000000 25 C 6.157894 4.934640 3.054434 1.398408 0.000000 26 C 7.193466 5.753683 3.984482 2.422390 1.391175 27 C 8.313363 6.661304 4.642436 2.800032 2.411811 28 C 8.517757 6.841204 4.540887 2.422517 2.781237 29 C 7.659085 6.163498 3.746607 1.394939 2.404559 30 H 8.083234 6.624418 4.168985 2.141464 3.384773 31 H 9.496511 7.725627 5.400611 3.401742 3.865088 32 H 9.167651 7.439895 5.552108 3.883780 3.393813 33 H 7.290236 5.941879 4.553012 3.402391 2.147557 34 H 5.349440 4.444835 3.019293 2.157126 1.083843 35 C 6.441032 5.595334 3.621026 3.100266 4.353568 36 C 6.357653 5.218868 3.449082 3.916021 5.076046 37 H 6.887323 5.955789 4.439997 4.942922 6.132304 38 H 7.014536 5.530803 3.588897 3.953303 5.123020 39 H 5.391377 4.226074 2.786576 4.054426 4.990951 40 H 7.444614 6.674560 4.641971 3.594267 4.930786 26 27 28 29 30 26 C 0.000000 27 C 1.392335 0.000000 28 C 2.407913 1.390934 0.000000 29 C 2.777807 2.409199 1.391474 0.000000 30 H 3.862986 3.395097 2.154049 1.085301 0.000000 31 H 3.391650 2.149845 1.083867 2.148473 2.480563 32 H 2.150435 1.083752 2.150235 3.392492 4.292579 33 H 1.084045 2.150608 3.391188 3.861835 4.946975 34 H 2.141475 3.388977 3.864991 3.391494 4.284899 35 C 5.500014 5.684290 4.797768 3.422887 2.933133 36 C 6.116708 6.223765 5.323560 4.083937 3.557623 37 H 7.193439 7.269692 6.303532 5.057932 4.407675 38 H 5.961490 5.855692 4.866518 3.791642 3.192327 39 H 6.072347 6.361745 5.659509 4.476797 4.184935 40 H 5.994131 6.022127 4.993493 3.650038 2.940998 31 32 33 34 35 31 H 0.000000 32 H 2.478932 0.000000 33 H 4.288677 2.477787 0.000000 34 H 4.948836 4.281840 2.461255 0.000000 35 C 5.361684 6.730939 6.453108 4.654671 0.000000 36 C 5.785292 7.210589 7.046136 5.389062 1.510293 37 H 6.684249 8.249086 8.129709 6.409461 2.149127 38 H 5.177859 6.760972 6.924040 5.612768 2.209796 39 H 6.239155 7.346332 6.897240 5.137410 2.169060 40 H 5.415370 7.036848 6.994489 5.328534 1.084870 36 37 38 39 40 36 C 0.000000 37 H 1.094687 0.000000 38 H 1.099685 1.759519 0.000000 39 H 1.094159 1.751293 1.760488 0.000000 40 H 2.235153 2.530187 2.735929 3.117997 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.056289 0.066985 0.767913 2 6 0 -1.774876 0.062732 0.128287 3 6 0 -2.719722 0.891860 0.742677 4 6 0 -4.031245 0.928065 0.282978 5 6 0 -4.414309 0.146649 -0.802458 6 6 0 -3.480830 -0.677598 -1.421444 7 6 0 -2.170192 -0.722346 -0.958200 8 1 0 -1.461572 -1.382425 -1.439840 9 1 0 -3.772955 -1.294160 -2.263320 10 1 0 -5.435930 0.177983 -1.162790 11 1 0 -4.753789 1.570033 0.773120 12 1 0 -2.413408 1.499201 1.584720 13 6 0 0.924169 1.355767 -0.099605 14 6 0 2.320406 1.289283 -0.116105 15 6 0 3.070548 2.320896 -0.672301 16 6 0 2.434183 3.421727 -1.234632 17 6 0 1.044216 3.491576 -1.231365 18 6 0 0.294664 2.469630 -0.660244 19 1 0 -0.785790 2.541341 -0.653252 20 1 0 0.541497 4.344283 -1.672317 21 1 0 3.018082 4.221223 -1.675201 22 1 0 4.152522 2.260280 -0.669228 23 1 0 2.829048 0.428117 0.299747 24 6 0 0.679438 -1.507605 0.068856 25 6 0 1.181180 -1.639412 -1.229769 26 6 0 1.706907 -2.851730 -1.664813 27 6 0 1.739509 -3.947108 -0.805930 28 6 0 1.248270 -3.824501 0.489581 29 6 0 0.726364 -2.609563 0.922870 30 1 0 0.357066 -2.502191 1.937744 31 1 0 1.277518 -4.672023 1.164577 32 1 0 2.152782 -4.890054 -1.144423 33 1 0 2.094412 -2.941053 -2.673285 34 1 0 1.168917 -0.793104 -1.906769 35 6 0 -0.104752 0.353784 2.420861 36 6 0 1.093406 0.714784 3.266485 37 1 0 0.777505 1.291811 4.141463 38 1 0 1.665488 -0.144194 3.646203 39 1 0 1.799921 1.347336 2.720685 40 1 0 -0.970972 -0.068532 2.919113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973505 0.2865457 0.2002096 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.7117638227 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.22D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.80D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.000301 -0.000089 0.001706 Ang= 0.20 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.11147453 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0036 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 15 0.000004524 -0.000015380 0.000014603 2 6 0.000012617 -0.000001876 -0.000007583 3 6 -0.000004049 -0.000003637 0.000001291 4 6 -0.000000650 0.000001396 -0.000001510 5 6 -0.000002795 0.000001439 0.000000709 6 6 0.000001004 0.000001959 0.000002659 7 6 0.000001380 0.000003973 0.000000663 8 1 0.000000072 -0.000000776 0.000000481 9 1 0.000000267 0.000000837 0.000000831 10 1 0.000000335 -0.000000532 0.000000276 11 1 -0.000000083 -0.000000650 -0.000000153 12 1 -0.000001696 0.000000030 0.000000973 13 6 -0.000008072 0.000014659 -0.000011680 14 6 -0.000004322 -0.000002877 0.000004952 15 6 0.000001211 0.000007760 -0.000002791 16 6 -0.000000678 -0.000002420 -0.000005374 17 6 0.000000281 -0.000002391 0.000004495 18 6 0.000000244 -0.000004272 0.000001639 19 1 0.000002236 -0.000003487 0.000001128 20 1 0.000000782 -0.000001237 -0.000000359 21 1 0.000000077 -0.000000074 -0.000000629 22 1 0.000000777 -0.000000356 -0.000000510 23 1 0.000003989 0.000001572 0.000000699 24 6 -0.000009197 0.000010655 0.000002900 25 6 -0.000000961 -0.000002335 -0.000003742 26 6 -0.000000852 -0.000000396 -0.000001380 27 6 -0.000001295 0.000002224 0.000001527 28 6 0.000002236 0.000000048 0.000002121 29 6 0.000003099 -0.000002500 -0.000002735 30 1 -0.000000689 0.000000122 0.000000555 31 1 0.000000054 0.000000436 0.000001075 32 1 -0.000000153 0.000001894 0.000000039 33 1 -0.000000172 0.000001139 0.000000577 34 1 -0.000001346 0.000000757 0.000000189 35 6 0.000003835 -0.000004465 -0.000002292 36 6 -0.000004247 -0.000004506 0.000000375 37 1 -0.000000299 -0.000002090 -0.000002485 38 1 0.000000396 0.000000374 -0.000001599 39 1 0.000002083 -0.000001480 0.000000078 40 1 0.000000056 0.000006465 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015380 RMS 0.000003933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019442 RMS 0.000003443 Search for a local minimum. Step number 20 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -6.81D-07 DEPred=-6.09D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.05D-02 DXMaxT set to 1.26D+00 ITU= 0 1 0 1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00265 0.00429 0.00617 0.00814 Eigenvalues --- 0.01101 0.01658 0.01725 0.01759 0.02113 Eigenvalues --- 0.02123 0.02153 0.02180 0.02182 0.02189 Eigenvalues --- 0.02198 0.02202 0.02204 0.02210 0.02214 Eigenvalues --- 0.02219 0.02221 0.02223 0.02226 0.02234 Eigenvalues --- 0.02291 0.02330 0.02339 0.02375 0.02384 Eigenvalues --- 0.02400 0.02403 0.02474 0.06006 0.06456 Eigenvalues --- 0.06755 0.07085 0.08356 0.11825 0.15045 Eigenvalues --- 0.15498 0.15941 0.15977 0.15988 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16019 0.16023 Eigenvalues --- 0.16073 0.16219 0.16547 0.17717 0.19578 Eigenvalues --- 0.21920 0.22002 0.22002 0.22010 0.22038 Eigenvalues --- 0.22128 0.23297 0.23421 0.23576 0.23848 Eigenvalues --- 0.24612 0.24800 0.25162 0.25612 0.27993 Eigenvalues --- 0.30335 0.33300 0.34637 0.34815 0.35002 Eigenvalues --- 0.35503 0.35586 0.35594 0.35640 0.35647 Eigenvalues --- 0.35669 0.35673 0.35678 0.35686 0.35753 Eigenvalues --- 0.35782 0.35802 0.35814 0.35858 0.36312 Eigenvalues --- 0.37027 0.42181 0.42354 0.42631 0.42802 Eigenvalues --- 0.44008 0.44527 0.46025 0.46297 0.46508 Eigenvalues --- 0.46566 0.47055 0.47106 0.47548 0.47741 Eigenvalues --- 0.48074 0.48947 0.49685 0.51746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.65265680D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97109 0.11714 -0.08823 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046447 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46531 -0.00000 0.00001 -0.00000 0.00001 3.46532 R2 3.47157 0.00001 -0.00002 0.00004 0.00002 3.47159 R3 3.54005 0.00001 -0.00001 0.00003 0.00002 3.54007 R4 3.17161 0.00001 -0.00002 0.00002 -0.00000 3.17161 R5 2.64404 -0.00000 -0.00000 -0.00001 -0.00001 2.64403 R6 2.64094 0.00000 0.00000 0.00001 0.00001 2.64095 R7 2.62715 0.00000 0.00000 0.00000 0.00000 2.62715 R8 2.04556 -0.00000 -0.00000 -0.00000 -0.00000 2.04555 R9 2.62904 0.00000 -0.00000 0.00000 0.00000 2.62905 R10 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R11 2.62795 -0.00000 0.00000 -0.00001 -0.00000 2.62795 R12 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R13 2.62826 0.00000 -0.00000 0.00000 0.00000 2.62826 R14 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 R15 2.04390 -0.00000 0.00000 0.00000 0.00000 2.04390 R16 2.64168 -0.00000 0.00000 -0.00000 -0.00000 2.64168 R17 2.63973 -0.00000 0.00000 -0.00001 -0.00001 2.63972 R18 2.62957 0.00001 -0.00000 0.00001 0.00000 2.62957 R19 2.04689 -0.00000 0.00000 -0.00000 0.00000 2.04690 R20 2.62733 -0.00000 -0.00000 -0.00000 -0.00001 2.62733 R21 2.04785 0.00000 -0.00000 0.00000 -0.00000 2.04785 R22 2.62998 0.00001 0.00000 0.00001 0.00001 2.62998 R23 2.04775 0.00000 -0.00000 0.00000 0.00000 2.04775 R24 2.62691 -0.00000 -0.00000 -0.00000 -0.00001 2.62690 R25 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R26 2.04630 0.00000 -0.00000 0.00000 0.00000 2.04630 R27 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R28 2.63605 0.00000 -0.00000 0.00000 0.00000 2.63605 R29 2.62894 0.00000 -0.00000 0.00000 0.00000 2.62894 R30 2.04817 -0.00000 0.00000 -0.00000 0.00000 2.04817 R31 2.63113 -0.00000 0.00000 -0.00000 -0.00000 2.63113 R32 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R33 2.62848 0.00000 -0.00000 0.00001 0.00000 2.62849 R34 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R35 2.62950 -0.00000 -0.00000 -0.00001 -0.00001 2.62950 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R38 2.85404 0.00000 -0.00001 -0.00000 -0.00001 2.85403 R39 2.05011 -0.00001 -0.00001 -0.00001 -0.00002 2.05009 R40 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 R41 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 R42 2.06766 -0.00000 -0.00000 0.00000 -0.00000 2.06766 A1 1.91463 -0.00001 0.00002 -0.00005 -0.00003 1.91459 A2 1.80900 0.00000 -0.00003 0.00000 -0.00003 1.80898 A3 1.89322 0.00000 0.00004 0.00004 0.00008 1.89330 A4 1.77608 -0.00000 0.00000 -0.00002 -0.00002 1.77606 A5 1.93972 0.00001 -0.00002 0.00005 0.00003 1.93975 A6 2.12057 -0.00000 -0.00001 -0.00003 -0.00004 2.12053 A7 2.06956 0.00001 0.00001 0.00006 0.00007 2.06963 A8 2.13836 -0.00001 -0.00001 -0.00005 -0.00006 2.13830 A9 2.07517 -0.00000 0.00000 -0.00001 -0.00001 2.07515 A10 2.10284 0.00000 -0.00000 0.00000 -0.00000 2.10284 A11 2.07484 0.00000 -0.00000 0.00001 0.00000 2.07485 A12 2.10548 -0.00000 0.00000 -0.00001 -0.00000 2.10548 A13 2.09799 0.00000 -0.00000 0.00001 0.00001 2.09800 A14 2.08847 -0.00000 -0.00000 -0.00000 -0.00001 2.08846 A15 2.09672 -0.00000 0.00000 -0.00001 -0.00000 2.09672 A16 2.08904 -0.00000 -0.00000 -0.00001 -0.00001 2.08903 A17 2.09754 0.00000 0.00000 0.00000 0.00001 2.09754 A18 2.09661 0.00000 -0.00000 0.00000 0.00000 2.09661 A19 2.09829 -0.00000 -0.00000 -0.00001 -0.00001 2.09829 A20 2.09681 0.00000 -0.00000 0.00000 0.00000 2.09681 A21 2.08806 0.00000 0.00000 0.00000 0.00001 2.08806 A22 2.10300 0.00000 -0.00000 0.00002 0.00002 2.10301 A23 2.09869 -0.00000 0.00000 -0.00001 -0.00001 2.09868 A24 2.08141 -0.00000 -0.00000 -0.00001 -0.00001 2.08140 A25 2.10050 0.00002 -0.00000 0.00005 0.00005 2.10055 A26 2.10414 -0.00002 -0.00000 -0.00006 -0.00006 2.10408 A27 2.07521 0.00000 0.00000 0.00001 0.00001 2.07522 A28 2.10354 -0.00000 -0.00000 -0.00000 -0.00000 2.10354 A29 2.09706 0.00000 -0.00000 0.00001 0.00001 2.09706 A30 2.08257 -0.00000 0.00000 -0.00001 -0.00000 2.08257 A31 2.09661 -0.00000 -0.00000 -0.00001 -0.00001 2.09660 A32 2.08936 0.00000 0.00000 0.00000 0.00000 2.08937 A33 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A34 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A35 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09668 A36 2.09681 0.00000 -0.00000 0.00000 0.00000 2.09681 A37 2.09739 0.00000 0.00000 0.00000 0.00000 2.09740 A38 2.09655 0.00000 -0.00000 0.00000 0.00000 2.09656 A39 2.08924 -0.00000 -0.00000 -0.00000 -0.00001 2.08923 A40 2.10379 -0.00000 -0.00000 -0.00001 -0.00001 2.10378 A41 2.09424 -0.00000 0.00000 -0.00000 0.00000 2.09424 A42 2.08516 0.00000 0.00000 0.00001 0.00001 2.08517 A43 2.17326 0.00001 0.00000 0.00006 0.00006 2.17333 A44 2.03616 -0.00002 0.00000 -0.00006 -0.00006 2.03610 A45 2.07374 0.00000 -0.00000 0.00000 0.00000 2.07374 A46 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A47 2.09717 0.00000 -0.00000 0.00001 0.00001 2.09718 A48 2.08219 -0.00000 0.00000 -0.00001 -0.00001 2.08218 A49 2.09615 -0.00000 -0.00000 0.00000 0.00000 2.09615 A50 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09186 A51 2.09516 0.00000 0.00000 0.00000 0.00000 2.09517 A52 2.09085 0.00000 0.00000 -0.00000 0.00000 2.09085 A53 2.09528 -0.00000 0.00000 -0.00001 -0.00001 2.09528 A54 2.09703 0.00000 -0.00000 0.00001 0.00000 2.09703 A55 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A56 2.09623 0.00000 0.00000 0.00001 0.00001 2.09623 A57 2.09317 -0.00000 -0.00000 -0.00000 -0.00000 2.09316 A58 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A59 2.07475 -0.00000 -0.00000 0.00000 -0.00000 2.07475 A60 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A61 2.17654 0.00001 -0.00002 0.00004 0.00002 2.17656 A62 1.99200 -0.00001 0.00005 -0.00004 0.00001 1.99201 A63 2.05933 -0.00000 -0.00000 -0.00001 -0.00001 2.05933 A64 1.92260 0.00000 0.00003 0.00001 0.00004 1.92264 A65 2.00351 0.00000 -0.00001 0.00001 -0.00000 2.00351 A66 1.95104 0.00000 -0.00002 -0.00000 -0.00002 1.95102 A67 1.86071 -0.00000 0.00001 -0.00001 0.00000 1.86071 A68 1.85492 -0.00000 0.00000 -0.00001 -0.00001 1.85491 A69 1.86283 -0.00000 -0.00000 -0.00000 -0.00001 1.86283 D1 -1.55966 -0.00001 -0.00025 -0.00036 -0.00061 -1.56027 D2 1.56667 -0.00001 -0.00028 -0.00042 -0.00071 1.56596 D3 2.83779 -0.00000 -0.00025 -0.00031 -0.00056 2.83723 D4 -0.31906 -0.00000 -0.00028 -0.00038 -0.00066 -0.31972 D5 0.56204 0.00000 -0.00024 -0.00030 -0.00054 0.56149 D6 -2.59482 -0.00000 -0.00028 -0.00037 -0.00064 -2.59546 D7 -2.78561 0.00000 0.00026 0.00007 0.00033 -2.78528 D8 0.44466 0.00000 0.00029 0.00006 0.00035 0.44501 D9 -0.87792 0.00000 0.00024 0.00004 0.00028 -0.87764 D10 2.35235 0.00000 0.00027 0.00003 0.00030 2.35265 D11 1.40402 0.00000 0.00021 0.00002 0.00023 1.40426 D12 -1.64889 -0.00000 0.00024 0.00001 0.00025 -1.64864 D13 1.41835 -0.00000 -0.00009 0.00014 0.00004 1.41839 D14 -1.72963 -0.00000 -0.00006 0.00006 0.00000 -1.72963 D15 -0.56931 0.00001 -0.00011 0.00020 0.00009 -0.56921 D16 2.56590 0.00001 -0.00007 0.00012 0.00005 2.56595 D17 -2.73400 0.00000 -0.00007 0.00017 0.00010 -2.73390 D18 0.40121 -0.00000 -0.00004 0.00009 0.00006 0.40126 D19 -2.91022 -0.00000 0.00018 -0.00020 -0.00001 -2.91023 D20 0.59140 0.00000 0.00009 -0.00015 -0.00006 0.59134 D21 -0.80399 -0.00000 0.00022 -0.00020 0.00002 -0.80398 D22 2.69763 -0.00000 0.00012 -0.00016 -0.00004 2.69759 D23 1.28261 -0.00000 0.00019 -0.00021 -0.00002 1.28259 D24 -1.49895 -0.00000 0.00010 -0.00016 -0.00007 -1.49902 D25 3.13238 -0.00000 -0.00003 -0.00007 -0.00009 3.13228 D26 -0.01558 -0.00000 -0.00000 -0.00003 -0.00003 -0.01561 D27 0.00548 -0.00000 0.00001 0.00000 0.00001 0.00549 D28 3.14071 -0.00000 0.00003 0.00004 0.00007 3.14078 D29 -3.12445 0.00000 0.00004 0.00008 0.00012 -3.12433 D30 0.03171 0.00000 0.00004 0.00007 0.00012 0.03183 D31 0.00184 0.00000 0.00001 0.00001 0.00002 0.00186 D32 -3.12519 0.00000 0.00001 0.00001 0.00001 -3.12517 D33 -0.00973 -0.00000 -0.00001 -0.00001 -0.00002 -0.00975 D34 3.13426 -0.00000 -0.00001 -0.00000 -0.00001 3.13425 D35 3.13833 -0.00000 -0.00004 -0.00005 -0.00008 3.13825 D36 -0.00086 -0.00000 -0.00004 -0.00004 -0.00008 -0.00093 D37 0.00658 0.00000 0.00000 -0.00000 0.00000 0.00658 D38 -3.13761 -0.00000 0.00000 -0.00000 0.00000 -3.13760 D39 -3.13743 0.00000 0.00000 -0.00001 -0.00000 -3.13743 D40 0.00157 -0.00000 0.00000 -0.00001 -0.00000 0.00157 D41 0.00073 0.00000 0.00001 0.00002 0.00003 0.00075 D42 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D43 -3.13827 0.00000 0.00001 0.00002 0.00003 -3.13825 D44 -0.00444 0.00000 0.00000 0.00001 0.00001 -0.00443 D45 -0.00495 -0.00000 -0.00001 -0.00002 -0.00004 -0.00498 D46 3.12222 -0.00000 -0.00002 -0.00001 -0.00003 3.12219 D47 -3.13882 -0.00000 -0.00001 -0.00001 -0.00002 -3.13885 D48 -0.01166 -0.00000 -0.00001 -0.00000 -0.00002 -0.01167 D49 -3.04546 -0.00000 0.00005 -0.00004 0.00001 -3.04545 D50 0.10309 -0.00000 0.00006 -0.00007 -0.00001 0.10308 D51 0.00891 -0.00000 0.00002 -0.00003 -0.00001 0.00890 D52 -3.12572 -0.00000 0.00003 -0.00006 -0.00003 -3.12575 D53 3.06006 0.00000 -0.00004 0.00004 -0.00001 3.06005 D54 -0.08284 0.00000 -0.00005 0.00007 0.00002 -0.08281 D55 0.00587 0.00000 -0.00002 0.00002 0.00001 0.00588 D56 -3.13702 0.00000 -0.00003 0.00006 0.00004 -3.13698 D57 -0.01544 0.00000 -0.00001 0.00002 0.00001 -0.01543 D58 3.13101 -0.00000 -0.00000 -0.00000 -0.00000 3.13101 D59 3.11925 0.00000 -0.00002 0.00005 0.00002 3.11928 D60 -0.01748 0.00000 -0.00002 0.00003 0.00001 -0.01747 D61 0.00708 0.00000 -0.00001 0.00001 -0.00000 0.00708 D62 -3.13265 -0.00000 -0.00000 0.00000 0.00000 -3.13264 D63 -3.13940 0.00000 -0.00001 0.00003 0.00001 -3.13939 D64 0.00406 0.00000 -0.00001 0.00003 0.00002 0.00408 D65 0.00766 -0.00000 0.00001 -0.00002 -0.00000 0.00765 D66 -3.13626 -0.00000 0.00001 -0.00002 -0.00001 -3.13627 D67 -3.13580 -0.00000 0.00001 -0.00001 -0.00001 -3.13581 D68 0.00346 -0.00000 0.00001 -0.00002 -0.00002 0.00345 D69 -0.01420 0.00000 -0.00000 0.00000 0.00000 -0.01419 D70 3.12869 -0.00000 0.00001 -0.00004 -0.00003 3.12866 D71 3.12971 0.00000 -0.00000 0.00001 0.00001 3.12972 D72 -0.01058 -0.00000 0.00001 -0.00003 -0.00002 -0.01060 D73 -3.13849 -0.00000 0.00004 -0.00006 -0.00002 -3.13851 D74 0.00920 -0.00000 0.00005 -0.00006 -0.00001 0.00919 D75 0.00961 0.00000 -0.00000 0.00002 0.00002 0.00964 D76 -3.12589 0.00000 0.00001 0.00002 0.00003 -3.12585 D77 3.13492 0.00000 -0.00004 0.00002 -0.00001 3.13491 D78 -0.01699 0.00000 -0.00004 0.00005 0.00001 -0.01699 D79 -0.01268 -0.00000 -0.00000 -0.00005 -0.00005 -0.01273 D80 3.11860 -0.00000 -0.00001 -0.00002 -0.00003 3.11856 D81 -0.00180 0.00000 0.00000 0.00001 0.00001 -0.00179 D82 -3.13980 -0.00000 0.00001 0.00000 0.00001 -3.13980 D83 3.13375 0.00000 -0.00001 0.00001 0.00000 3.13375 D84 -0.00425 -0.00000 -0.00001 0.00000 -0.00000 -0.00426 D85 -0.00314 -0.00000 -0.00000 -0.00002 -0.00002 -0.00316 D86 -3.13742 -0.00000 -0.00000 0.00000 0.00000 -3.13742 D87 3.13485 -0.00000 -0.00001 -0.00001 -0.00002 3.13484 D88 0.00057 0.00000 -0.00000 0.00001 0.00001 0.00058 D89 0.00012 -0.00000 0.00000 -0.00001 -0.00000 0.00012 D90 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D91 3.13440 -0.00000 0.00000 -0.00003 -0.00003 3.13437 D92 0.00012 -0.00000 -0.00000 -0.00001 -0.00001 0.00010 D93 0.00791 0.00000 -0.00000 0.00004 0.00004 0.00795 D94 -3.12321 0.00000 0.00001 0.00002 0.00002 -3.12319 D95 -3.14098 0.00000 0.00000 0.00003 0.00003 -3.14096 D96 0.01108 -0.00000 0.00001 0.00000 0.00001 0.01109 D97 2.67549 0.00000 -0.00040 0.00028 -0.00012 2.67537 D98 -1.50753 0.00000 -0.00038 0.00028 -0.00009 -1.50762 D99 0.61734 0.00000 -0.00041 0.00029 -0.00012 0.61721 D100 -0.83877 0.00000 -0.00029 0.00022 -0.00007 -0.83884 D101 1.26139 0.00000 -0.00027 0.00023 -0.00004 1.26135 D102 -2.89693 0.00000 -0.00030 0.00023 -0.00007 -2.89699 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002754 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.313139D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.029113 -0.174626 0.011719 2 6 0 -0.125384 -0.063563 1.835588 3 6 0 1.004789 -0.318997 2.619877 4 6 0 0.935066 -0.235168 4.005822 5 6 0 -0.259502 0.115744 4.626622 6 6 0 -1.386801 0.374931 3.854662 7 6 0 -1.322192 0.283316 2.468371 8 1 0 -2.212977 0.470536 1.884182 9 1 0 -2.322632 0.642494 4.330973 10 1 0 -0.312409 0.184570 5.706898 11 1 0 1.816905 -0.442437 4.600659 12 1 0 1.931436 -0.588392 2.129495 13 6 0 0.523338 1.458771 -0.668457 14 6 0 0.300392 1.759888 -2.015227 15 6 0 0.774662 2.948540 -2.561553 16 6 0 1.460826 3.857964 -1.764606 17 6 0 1.678719 3.570751 -0.420382 18 6 0 1.220504 2.375612 0.121882 19 1 0 1.406823 2.158369 1.166231 20 1 0 2.208444 4.277218 0.207764 21 1 0 1.822949 4.787384 -2.188019 22 1 0 0.602890 3.164163 -3.609577 23 1 0 -0.250593 1.070233 -2.642960 24 6 0 -1.744823 -0.311478 -0.574599 25 6 0 -2.613606 0.773047 -0.731332 26 6 0 -3.918988 0.575451 -1.169855 27 6 0 -4.371497 -0.709097 -1.459270 28 6 0 -3.513251 -1.793760 -1.312217 29 6 0 -2.207061 -1.592423 -0.876874 30 1 0 -1.527044 -2.432269 -0.776303 31 1 0 -3.858165 -2.795095 -1.542716 32 1 0 -5.387384 -0.861678 -1.804538 33 1 0 -4.582550 1.424351 -1.289062 34 1 0 -2.272713 1.779266 -0.516776 35 6 0 1.167163 -1.352427 -0.354974 36 6 0 1.789325 -1.552764 -1.716496 37 1 0 2.779193 -2.009166 -1.615488 38 1 0 1.213659 -2.197710 -2.396172 39 1 0 1.941391 -0.602576 -2.237263 40 1 0 1.182695 -2.185707 0.339520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833767 0.000000 3 C 2.788418 1.399160 0.000000 4 C 4.096007 2.421553 1.390228 0.000000 5 C 4.633027 2.800002 2.411319 1.391231 0.000000 6 C 4.132195 2.420766 2.779557 2.405439 1.390649 7 C 2.840929 1.397529 2.408439 2.779891 2.411522 8 H 2.991541 2.155381 3.393910 3.861288 3.385693 9 H 4.985413 3.399023 3.863165 3.389485 2.149739 10 H 5.716705 3.883759 3.393860 2.150820 1.083758 11 H 4.932169 3.400242 2.144357 1.083712 2.150281 12 H 2.876632 2.142973 1.082461 2.153630 3.395829 13 C 1.837085 3.001430 3.769004 4.988771 5.518552 14 C 2.815039 4.281943 5.128559 6.374644 6.865191 15 C 4.114820 5.405340 6.130006 7.300148 7.795133 16 C 4.633240 5.554803 6.072780 7.094223 7.603390 17 C 4.115308 4.642460 4.982720 5.884669 6.416076 18 C 2.816960 3.270747 3.680684 4.688566 5.252629 19 H 2.945140 2.780770 2.900355 3.743642 4.350088 20 H 4.960527 5.190274 5.328439 6.033935 6.552475 21 H 5.716488 6.596750 7.061188 8.023593 8.520572 22 H 4.958883 6.371689 7.148427 8.346262 8.824486 23 H 2.945375 4.621533 5.586000 6.878675 7.331982 24 C 1.873325 2.914283 4.214867 5.307343 5.425993 25 C 2.904165 3.671545 5.051331 6.004182 5.889102 26 C 4.188822 4.881849 6.277395 7.141889 6.870394 27 C 4.670636 5.413158 6.759887 7.632264 7.391004 28 C 4.113726 4.937600 6.168385 7.106213 7.035829 29 C 2.792888 3.745430 4.915778 5.962871 6.082704 30 H 2.852990 3.794390 4.733935 5.810160 6.106606 31 H 4.939034 5.727814 6.863422 7.766245 7.712593 32 H 5.754066 6.447957 7.792935 8.609656 8.283136 33 H 5.051356 5.643018 7.038283 7.825208 7.442883 34 H 3.065192 3.679763 4.998331 5.899295 5.768437 35 C 1.678343 2.851387 3.153423 4.507625 5.385833 36 C 2.825657 4.301294 4.576222 5.933864 6.871445 37 H 3.684600 4.912420 4.893209 6.176326 7.260362 38 H 3.360649 4.924979 5.360405 6.701845 7.539358 39 H 2.982930 4.598936 4.954740 6.334334 7.243813 40 H 2.341506 2.907367 2.952335 4.160252 5.075022 6 7 8 9 10 6 C 0.000000 7 C 1.390816 0.000000 8 H 2.138807 1.081585 0.000000 9 H 1.083624 2.144569 2.455276 0.000000 10 H 2.149729 3.393739 4.278678 2.478681 0.000000 11 H 3.389445 3.863586 4.944969 4.287840 2.480097 12 H 3.861980 3.385381 4.284584 4.945571 4.293031 13 C 5.028115 3.824574 3.870399 5.810348 6.554937 14 C 6.262613 4.991562 4.815064 6.957232 7.904958 15 C 7.243149 6.066330 5.901784 7.900507 8.785701 16 C 7.198380 6.200113 6.187499 7.861927 8.512435 17 C 6.155216 5.306373 5.483397 6.867378 7.278349 18 C 4.973371 4.043392 4.303929 5.768359 6.192164 19 H 4.267629 3.557937 4.057978 5.120772 5.241116 20 H 6.438439 5.790249 6.070433 7.123392 7.303762 21 H 8.141636 7.201424 7.176816 8.767167 9.384847 22 H 8.213011 6.996190 6.735437 8.830052 9.824074 23 H 6.632760 5.281408 4.970473 7.287802 8.396925 24 C 4.496408 3.129227 2.622273 5.030762 6.461816 25 C 4.763915 3.485066 2.663255 5.072341 6.862406 26 C 5.630093 4.479440 3.499803 5.728172 7.774955 27 C 6.190428 5.070454 4.150833 6.289003 8.284250 28 C 5.993467 4.838164 4.127313 6.260871 7.964116 29 C 5.189484 3.935995 3.446631 5.668323 7.077674 30 H 5.417183 4.236069 3.996869 6.014266 7.096131 31 H 6.729665 5.656553 5.011449 6.976755 8.602772 32 H 7.039915 6.007874 5.045623 7.021377 9.125332 33 H 6.145892 5.103939 4.073588 6.107645 8.289428 34 H 4.676159 3.471665 2.735131 4.979499 6.717139 35 C 5.218001 4.104122 4.445487 6.173854 6.426335 36 C 6.696386 5.528638 5.751265 7.635393 7.908374 37 H 7.277497 6.225331 6.581669 8.271658 8.245472 38 H 7.242500 6.020782 6.097770 8.113359 8.582767 39 H 7.010273 5.794719 5.949508 7.929301 8.295113 40 H 5.051277 4.111270 4.579541 6.018117 6.054939 11 12 13 14 15 11 H 0.000000 12 H 2.478118 0.000000 13 C 5.749042 3.741945 0.000000 14 C 7.135824 5.035220 1.397915 0.000000 15 C 7.992639 5.987817 2.422064 1.391510 0.000000 16 C 7.690048 5.929215 2.799385 2.410672 1.390322 17 C 6.429279 4.885102 2.420105 2.778946 2.406050 18 C 5.325086 3.649830 1.396880 2.406855 2.779900 19 H 4.327546 2.957667 2.153152 3.391850 3.862690 20 H 6.459564 5.238697 3.398675 3.862551 3.389724 21 H 8.569551 6.895772 3.883005 3.393194 2.149367 22 H 9.049274 6.984529 3.400717 2.146030 1.083675 23 H 7.683276 5.503510 2.156060 1.083170 2.141451 24 C 6.283816 4.572055 2.878739 3.247902 4.574222 25 C 7.038249 5.540330 3.211633 3.333711 4.422991 26 C 8.199719 6.816722 4.556962 4.463262 5.440471 27 C 8.665458 7.254017 5.411510 5.313335 6.409079 28 C 8.074573 6.553083 5.223737 5.259896 6.514326 29 C 6.893340 5.212820 4.099793 4.338336 5.687633 30 H 6.637254 4.878998 4.399532 4.737999 6.118666 31 H 8.688065 7.202371 6.169057 6.185849 7.449192 32 H 9.649046 8.313629 6.450720 6.266402 7.284343 33 H 8.895321 7.626905 5.143581 4.948032 5.713328 34 H 6.917303 5.503037 2.818443 2.977684 3.851599 35 C 5.080211 2.709326 2.900967 3.632387 4.849883 36 C 6.414049 3.967601 3.430809 3.644149 4.690992 37 H 6.482370 4.094166 4.244094 4.528798 5.430657 38 H 7.238821 4.856622 4.102608 4.079431 5.167587 39 H 6.840929 4.366793 2.953164 2.885033 3.751913 40 H 4.647420 2.513173 3.838357 4.678782 5.911278 16 17 18 19 20 16 C 0.000000 17 C 1.391728 0.000000 18 C 2.411215 1.390096 0.000000 19 H 3.388413 2.141516 1.082855 0.000000 20 H 2.150570 1.083638 2.144645 2.459832 0.000000 21 H 1.083620 2.150706 3.393409 4.282041 2.479647 22 H 2.149728 3.390233 3.863553 4.946339 4.288214 23 H 3.387020 3.861954 3.393006 4.294299 4.945527 24 C 5.392267 5.178428 4.061859 4.366177 6.107089 25 C 5.213959 5.133020 4.242239 4.656577 6.034342 26 C 6.330167 6.392797 5.596743 6.027204 7.290152 27 C 7.413991 7.483415 6.579206 6.964524 8.422467 28 C 7.542418 7.518636 6.469060 6.780055 8.479675 29 C 6.629343 6.478120 5.337698 5.594898 7.424676 30 H 7.033572 6.814679 5.609945 5.784027 7.742058 31 H 8.520803 8.511211 7.436395 7.719799 9.480798 32 H 8.317126 8.455301 7.606269 8.006710 9.389047 33 H 6.532305 6.675711 6.047404 6.514586 7.516444 34 H 4.451671 4.339646 3.600844 4.063892 5.181263 35 C 5.405689 4.950116 3.758791 3.833691 5.752724 36 C 5.420904 5.286072 4.374395 4.714757 6.153627 37 H 6.015276 5.811609 4.967318 5.195162 6.570284 38 H 6.093533 6.115159 5.220720 5.630582 7.049452 39 H 4.511182 4.559245 3.867150 4.415014 5.464601 40 H 6.405518 5.827546 4.566665 4.427717 6.545144 21 22 23 24 25 21 H 0.000000 22 H 2.478753 0.000000 23 H 4.280626 2.459130 0.000000 24 C 6.428881 5.177154 2.901718 0.000000 25 C 6.157910 4.934327 3.053928 1.398408 0.000000 26 C 7.193530 5.753351 3.983964 2.422388 1.391175 27 C 8.313455 6.661118 4.642089 2.800029 2.411810 28 C 8.517834 6.841160 4.540734 2.422515 2.781238 29 C 7.659114 6.163489 3.746541 1.394940 2.404560 30 H 8.083241 6.624508 4.169083 2.141464 3.384774 31 H 9.496602 7.725650 5.400544 3.401738 3.865088 32 H 9.167762 7.439687 5.551743 3.883777 3.393809 33 H 7.290304 5.941424 4.552394 3.402389 2.147556 34 H 5.349418 4.444373 3.018668 2.157132 1.083844 35 C 6.441070 5.595572 3.621353 3.100237 4.353562 36 C 6.357747 5.219270 3.449597 3.915983 5.075998 37 H 6.887328 5.956174 4.440496 4.942905 6.132269 38 H 7.014706 5.531281 3.589484 3.953305 5.122993 39 H 5.391486 4.226482 2.787056 4.054302 4.990809 40 H 7.444620 6.674776 4.642267 3.594261 4.930806 26 27 28 29 30 26 C 0.000000 27 C 1.392333 0.000000 28 C 2.407914 1.390936 0.000000 29 C 2.777807 2.409197 1.391470 0.000000 30 H 3.862986 3.395096 2.154047 1.085302 0.000000 31 H 3.391653 2.149851 1.083867 2.148466 2.480556 32 H 2.150430 1.083752 2.150240 3.392492 4.292581 33 H 1.084046 2.150608 3.391190 3.861835 4.946975 34 H 2.141472 3.388973 3.864993 3.391499 4.284904 35 C 5.499970 5.684197 4.797641 3.422772 2.932972 36 C 6.116613 6.223638 5.323423 4.083827 3.557498 37 H 7.193362 7.269590 6.303429 5.057861 4.407598 38 H 5.961405 5.855572 4.866396 3.791566 3.192248 39 H 6.072162 6.361539 5.659306 4.476619 4.184761 40 H 5.994112 6.022049 4.993372 3.649938 2.940840 31 32 33 34 35 31 H 0.000000 32 H 2.478944 0.000000 33 H 4.288682 2.477781 0.000000 34 H 4.948837 4.281833 2.461247 0.000000 35 C 5.361524 6.730836 6.453078 4.654720 0.000000 36 C 5.785130 7.210444 7.046042 5.389054 1.510286 37 H 6.684123 8.248966 8.129628 6.409457 2.149149 38 H 5.177708 6.760827 6.923948 5.612776 2.209787 39 H 6.238941 7.346110 6.897052 5.137307 2.169036 40 H 5.415204 7.036759 6.994487 5.328611 1.084859 36 37 38 39 40 36 C 0.000000 37 H 1.094689 0.000000 38 H 1.099684 1.759520 0.000000 39 H 1.094157 1.751288 1.760482 0.000000 40 H 2.235132 2.530223 2.735894 3.117969 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.056308 0.066947 0.767985 2 6 0 -1.774892 0.062062 0.128341 3 6 0 -2.720297 0.890242 0.743137 4 6 0 -4.031790 0.925960 0.283305 5 6 0 -4.414272 0.145022 -0.802681 6 6 0 -3.480233 -0.678269 -1.422089 7 6 0 -2.169632 -0.722555 -0.958694 8 1 0 -1.460574 -1.381924 -1.440663 9 1 0 -3.771889 -1.294454 -2.264404 10 1 0 -5.435870 0.175984 -1.163112 11 1 0 -4.754769 1.567185 0.773777 12 1 0 -2.414429 1.497277 1.585559 13 6 0 0.923633 1.356130 -0.099543 14 6 0 2.319882 1.290044 -0.116436 15 6 0 3.069580 2.321979 -0.672639 16 6 0 2.432741 3.422737 -1.234569 17 6 0 1.042752 3.492191 -1.230898 18 6 0 0.293649 2.469923 -0.659776 19 1 0 -0.786824 2.541333 -0.652440 20 1 0 0.539667 4.344846 -1.671528 21 1 0 3.016290 4.222484 -1.675146 22 1 0 4.151572 2.261674 -0.669872 23 1 0 2.828888 0.428950 0.299123 24 6 0 0.679999 -1.507336 0.068820 25 6 0 1.181849 -1.638944 -1.229783 26 6 0 1.708019 -2.851071 -1.664822 27 6 0 1.740950 -3.946455 -0.805961 28 6 0 1.249617 -3.824038 0.489534 29 6 0 0.727295 -2.609284 0.922827 30 1 0 0.357939 -2.502048 1.937695 31 1 0 1.279124 -4.671559 1.164521 32 1 0 2.154569 -4.889248 -1.144455 33 1 0 2.095609 -2.940240 -2.673276 34 1 0 1.169334 -0.792630 -1.906773 35 6 0 -0.104766 0.353594 2.420959 36 6 0 1.093293 0.714968 3.266550 37 1 0 0.777275 1.291913 4.141541 38 1 0 1.665659 -0.143832 3.646242 39 1 0 1.799589 1.347726 2.720707 40 1 0 -0.970810 -0.069034 2.919228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973461 0.2865440 0.2002156 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.7122771616 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.22D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.80D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000000 -0.000193 Ang= -0.02 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) = -1115.11147454 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0036 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 15 0.000000283 -0.000008222 0.000007742 2 6 0.000009190 -0.000001182 -0.000006718 3 6 -0.000003035 -0.000001396 0.000000503 4 6 -0.000000125 -0.000000327 -0.000000800 5 6 -0.000000005 0.000000977 0.000000035 6 6 0.000000549 0.000000128 0.000000195 7 6 -0.000001363 0.000004369 -0.000000253 8 1 0.000000954 -0.000000980 0.000001606 9 1 0.000000423 0.000000784 -0.000000026 10 1 0.000001081 -0.000000134 -0.000000008 11 1 0.000000244 -0.000000603 -0.000000082 12 1 0.000000200 -0.000000866 0.000000573 13 6 -0.000006832 0.000008765 -0.000009715 14 6 -0.000003144 -0.000004099 0.000004326 15 6 0.000001327 0.000005700 -0.000001835 16 6 -0.000000691 -0.000000607 -0.000003214 17 6 0.000001440 0.000000606 0.000003779 18 6 0.000002333 -0.000003669 -0.000000135 19 1 0.000001630 -0.000003512 0.000000882 20 1 0.000001072 -0.000000124 -0.000000658 21 1 0.000000644 -0.000000123 -0.000000251 22 1 0.000000639 -0.000000345 -0.000000447 23 1 0.000004311 0.000001475 0.000001806 24 6 -0.000004550 0.000005112 0.000000360 25 6 -0.000000374 -0.000001576 -0.000002500 26 6 -0.000001012 -0.000000719 -0.000000591 27 6 -0.000000991 0.000001064 0.000000108 28 6 0.000000179 0.000000818 0.000000267 29 6 0.000000293 -0.000001478 0.000000183 30 1 -0.000001044 0.000000472 0.000000652 31 1 -0.000000797 0.000000544 0.000000550 32 1 -0.000000519 0.000001158 0.000000586 33 1 -0.000000137 0.000000855 0.000000555 34 1 -0.000001182 -0.000000234 0.000000404 35 6 0.000003003 -0.000000463 0.000003998 36 6 -0.000004089 -0.000000038 -0.000003405 37 1 -0.000001790 -0.000002096 -0.000000046 38 1 -0.000000076 -0.000000112 -0.000001248 39 1 0.000002447 -0.000000181 -0.000002107 40 1 -0.000000489 0.000000261 0.000004928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009715 RMS 0.000002677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016081 RMS 0.000002613 Search for a local minimum. Step number 21 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -1.10D-08 DEPred=-1.31D-08 R= 8.38D-01 Trust test= 8.38D-01 RLast= 1.75D-03 DXMaxT set to 1.26D+00 ITU= 0 0 1 0 1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00122 0.00252 0.00278 0.00616 0.00672 Eigenvalues --- 0.01107 0.01656 0.01722 0.01753 0.02116 Eigenvalues --- 0.02123 0.02153 0.02177 0.02182 0.02190 Eigenvalues --- 0.02200 0.02203 0.02206 0.02210 0.02214 Eigenvalues --- 0.02219 0.02221 0.02224 0.02230 0.02235 Eigenvalues --- 0.02280 0.02330 0.02341 0.02374 0.02390 Eigenvalues --- 0.02402 0.02403 0.02466 0.06079 0.06454 Eigenvalues --- 0.06934 0.07349 0.08983 0.11660 0.14993 Eigenvalues --- 0.15126 0.15943 0.15957 0.15985 0.15993 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16011 0.16020 0.16049 Eigenvalues --- 0.16056 0.16331 0.16507 0.17499 0.18742 Eigenvalues --- 0.21626 0.21974 0.22002 0.22008 0.22085 Eigenvalues --- 0.22163 0.22260 0.23417 0.23516 0.23699 Eigenvalues --- 0.24780 0.24930 0.25128 0.26682 0.28045 Eigenvalues --- 0.30776 0.32770 0.34719 0.34836 0.35016 Eigenvalues --- 0.35539 0.35586 0.35636 0.35643 0.35664 Eigenvalues --- 0.35670 0.35677 0.35686 0.35701 0.35753 Eigenvalues --- 0.35783 0.35803 0.35841 0.35874 0.36524 Eigenvalues --- 0.36975 0.42180 0.42386 0.42640 0.42818 Eigenvalues --- 0.43939 0.44532 0.46018 0.46257 0.46496 Eigenvalues --- 0.46569 0.47058 0.47179 0.47597 0.47769 Eigenvalues --- 0.48253 0.48965 0.49482 0.51906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.50084233D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.92330 -0.17774 0.10103 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00099277 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46532 -0.00001 0.00001 -0.00004 -0.00003 3.46528 R2 3.47159 0.00001 0.00005 0.00001 0.00006 3.47165 R3 3.54007 0.00001 0.00005 -0.00001 0.00004 3.54011 R4 3.17161 0.00000 0.00001 -0.00004 -0.00002 3.17158 R5 2.64403 -0.00000 -0.00002 0.00000 -0.00002 2.64401 R6 2.64095 0.00000 0.00001 -0.00000 0.00001 2.64096 R7 2.62715 -0.00000 0.00001 -0.00001 0.00000 2.62715 R8 2.04555 -0.00000 -0.00001 0.00001 -0.00000 2.04555 R9 2.62905 -0.00000 0.00001 -0.00001 -0.00000 2.62904 R10 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R11 2.62795 -0.00000 -0.00001 0.00001 -0.00000 2.62794 R12 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R13 2.62826 -0.00000 0.00000 -0.00001 -0.00001 2.62826 R14 2.04775 0.00000 0.00000 -0.00000 0.00000 2.04775 R15 2.04390 -0.00000 0.00000 -0.00000 -0.00000 2.04390 R16 2.64168 -0.00000 -0.00001 -0.00001 -0.00002 2.64165 R17 2.63972 -0.00000 -0.00001 0.00001 0.00000 2.63972 R18 2.62957 0.00001 0.00001 0.00001 0.00002 2.62959 R19 2.04690 -0.00000 -0.00000 -0.00001 -0.00001 2.04689 R20 2.62733 -0.00000 -0.00001 0.00000 -0.00001 2.62732 R21 2.04785 0.00000 -0.00000 -0.00000 -0.00000 2.04785 R22 2.62998 0.00000 0.00001 -0.00000 0.00001 2.63000 R23 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 R24 2.62690 0.00000 -0.00001 0.00000 -0.00001 2.62689 R25 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R26 2.04630 0.00000 0.00001 -0.00000 0.00001 2.04630 R27 2.64261 0.00000 -0.00000 0.00000 -0.00000 2.64261 R28 2.63605 0.00000 0.00000 0.00001 0.00001 2.63607 R29 2.62894 0.00000 0.00000 0.00000 0.00000 2.62894 R30 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04817 R31 2.63113 -0.00000 -0.00001 0.00000 -0.00000 2.63112 R32 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R33 2.62849 -0.00000 0.00001 -0.00001 -0.00000 2.62849 R34 2.04799 0.00000 -0.00000 0.00000 -0.00000 2.04799 R35 2.62950 -0.00000 -0.00001 0.00001 -0.00001 2.62949 R36 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R37 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R38 2.85403 0.00001 -0.00002 0.00002 -0.00000 2.85402 R39 2.05009 0.00000 -0.00003 0.00003 -0.00000 2.05008 R40 2.06866 -0.00000 0.00001 -0.00000 0.00000 2.06866 R41 2.07810 0.00000 -0.00000 0.00001 0.00000 2.07810 R42 2.06766 0.00000 -0.00000 0.00001 0.00001 2.06767 A1 1.91459 -0.00001 -0.00008 -0.00004 -0.00012 1.91447 A2 1.80898 0.00001 -0.00003 0.00006 0.00004 1.80902 A3 1.89330 -0.00000 0.00014 -0.00008 0.00006 1.89335 A4 1.77606 0.00000 -0.00004 0.00011 0.00007 1.77613 A5 1.93975 0.00001 0.00007 -0.00001 0.00006 1.93981 A6 2.12053 -0.00000 -0.00009 -0.00003 -0.00011 2.12041 A7 2.06963 0.00000 0.00015 -0.00003 0.00012 2.06976 A8 2.13830 -0.00000 -0.00012 0.00001 -0.00011 2.13819 A9 2.07515 -0.00000 -0.00003 0.00002 -0.00001 2.07514 A10 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A11 2.07485 0.00000 0.00001 0.00001 0.00002 2.07486 A12 2.10548 -0.00000 -0.00001 -0.00001 -0.00002 2.10546 A13 2.09800 0.00000 0.00002 -0.00001 0.00001 2.09801 A14 2.08846 -0.00000 -0.00001 0.00000 -0.00001 2.08845 A15 2.09672 -0.00000 -0.00001 0.00001 -0.00000 2.09671 A16 2.08903 -0.00000 -0.00001 0.00001 -0.00001 2.08902 A17 2.09754 -0.00000 0.00001 -0.00001 -0.00000 2.09754 A18 2.09661 0.00000 0.00001 0.00000 0.00001 2.09662 A19 2.09829 -0.00000 -0.00001 0.00001 -0.00001 2.09828 A20 2.09681 0.00000 0.00000 0.00000 0.00001 2.09681 A21 2.08806 -0.00000 0.00001 -0.00001 0.00000 2.08806 A22 2.10301 0.00000 0.00003 -0.00002 0.00001 2.10303 A23 2.09868 0.00000 -0.00001 0.00001 0.00000 2.09868 A24 2.08140 -0.00000 -0.00002 0.00000 -0.00002 2.08138 A25 2.10055 0.00002 0.00009 0.00004 0.00013 2.10068 A26 2.10408 -0.00002 -0.00012 -0.00003 -0.00015 2.10392 A27 2.07522 0.00000 0.00002 -0.00001 0.00001 2.07523 A28 2.10354 -0.00000 -0.00001 -0.00000 -0.00001 2.10353 A29 2.09706 0.00000 0.00001 -0.00001 0.00001 2.09707 A30 2.08257 0.00000 -0.00001 0.00001 0.00000 2.08257 A31 2.09660 -0.00000 -0.00001 0.00001 -0.00000 2.09660 A32 2.08937 0.00000 0.00001 -0.00001 -0.00000 2.08937 A33 2.09720 -0.00000 0.00001 -0.00000 0.00000 2.09721 A34 2.08969 -0.00000 0.00001 -0.00000 0.00001 2.08970 A35 2.09668 0.00000 -0.00001 0.00001 -0.00000 2.09668 A36 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A37 2.09740 -0.00000 0.00000 -0.00001 -0.00001 2.09739 A38 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A39 2.08923 0.00000 -0.00001 0.00002 0.00001 2.08924 A40 2.10378 0.00000 -0.00002 0.00002 0.00000 2.10378 A41 2.09424 -0.00000 -0.00000 -0.00002 -0.00002 2.09422 A42 2.08517 0.00000 0.00002 0.00000 0.00002 2.08519 A43 2.17333 0.00001 0.00012 0.00001 0.00014 2.17347 A44 2.03610 -0.00001 -0.00013 0.00000 -0.00012 2.03597 A45 2.07374 -0.00000 0.00000 -0.00002 -0.00002 2.07373 A46 2.10381 0.00000 -0.00001 0.00001 0.00000 2.10381 A47 2.09718 0.00000 0.00002 -0.00001 0.00001 2.09719 A48 2.08218 -0.00000 -0.00001 0.00000 -0.00001 2.08217 A49 2.09615 0.00000 0.00000 0.00001 0.00001 2.09616 A50 2.09186 -0.00000 -0.00000 -0.00000 -0.00001 2.09186 A51 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A52 2.09085 -0.00000 0.00000 -0.00001 -0.00001 2.09085 A53 2.09528 0.00000 -0.00001 0.00001 -0.00000 2.09527 A54 2.09703 0.00000 0.00001 -0.00000 0.00001 2.09704 A55 2.09377 0.00000 -0.00000 0.00000 -0.00000 2.09376 A56 2.09623 -0.00000 0.00001 -0.00001 0.00001 2.09624 A57 2.09316 -0.00000 -0.00001 0.00001 -0.00000 2.09316 A58 2.10799 0.00000 0.00000 0.00001 0.00001 2.10800 A59 2.07475 -0.00000 -0.00000 -0.00001 -0.00001 2.07474 A60 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A61 2.17656 0.00000 0.00003 -0.00010 -0.00006 2.17649 A62 1.99201 -0.00000 -0.00001 0.00002 0.00001 1.99202 A63 2.05933 0.00000 0.00000 0.00004 0.00005 2.05937 A64 1.92264 -0.00000 0.00006 -0.00004 0.00002 1.92266 A65 2.00351 0.00000 0.00000 0.00001 0.00001 2.00351 A66 1.95102 0.00000 -0.00003 0.00002 -0.00000 1.95102 A67 1.86071 -0.00000 -0.00001 -0.00000 -0.00001 1.86070 A68 1.85491 -0.00000 -0.00001 0.00000 -0.00001 1.85490 A69 1.86283 -0.00000 -0.00001 0.00000 -0.00001 1.86282 D1 -1.56027 -0.00000 -0.00108 -0.00011 -0.00119 -1.56146 D2 1.56596 -0.00000 -0.00125 -0.00010 -0.00135 1.56461 D3 2.83723 -0.00000 -0.00099 -0.00025 -0.00124 2.83599 D4 -0.31972 -0.00000 -0.00117 -0.00024 -0.00140 -0.32112 D5 0.56149 -0.00000 -0.00096 -0.00021 -0.00116 0.56033 D6 -2.59546 -0.00000 -0.00113 -0.00020 -0.00133 -2.59678 D7 -2.78528 -0.00000 0.00060 -0.00001 0.00059 -2.78469 D8 0.44501 -0.00000 0.00066 0.00006 0.00072 0.44573 D9 -0.87764 0.00000 0.00053 0.00010 0.00062 -0.87701 D10 2.35265 0.00000 0.00058 0.00017 0.00075 2.35341 D11 1.40426 0.00000 0.00044 0.00013 0.00057 1.40482 D12 -1.64864 0.00000 0.00050 0.00020 0.00070 -1.64795 D13 1.41839 -0.00000 0.00006 0.00008 0.00014 1.41853 D14 -1.72963 -0.00000 -0.00003 0.00014 0.00011 -1.72952 D15 -0.56921 0.00001 0.00017 0.00006 0.00023 -0.56898 D16 2.56595 0.00000 0.00008 0.00012 0.00020 2.56616 D17 -2.73390 -0.00000 0.00017 0.00001 0.00017 -2.73373 D18 0.40126 -0.00000 0.00007 0.00007 0.00014 0.40140 D19 -2.91023 0.00000 -0.00013 0.00004 -0.00009 -2.91032 D20 0.59134 0.00000 -0.00022 0.00013 -0.00009 0.59125 D21 -0.80398 -0.00001 -0.00010 -0.00007 -0.00017 -0.80415 D22 2.69759 -0.00000 -0.00019 0.00002 -0.00017 2.69742 D23 1.28259 -0.00000 -0.00016 0.00004 -0.00011 1.28248 D24 -1.49902 -0.00000 -0.00025 0.00014 -0.00011 -1.49913 D25 3.13228 -0.00000 -0.00016 0.00002 -0.00015 3.13214 D26 -0.01561 -0.00000 -0.00006 0.00001 -0.00005 -0.01566 D27 0.00549 -0.00000 0.00001 0.00001 0.00001 0.00550 D28 3.14078 -0.00000 0.00011 -0.00000 0.00011 3.14089 D29 -3.12433 0.00000 0.00021 -0.00000 0.00021 -3.12412 D30 0.03183 0.00000 0.00020 0.00002 0.00022 0.03204 D31 0.00186 0.00000 0.00004 0.00000 0.00004 0.00190 D32 -3.12517 0.00000 0.00003 0.00003 0.00005 -3.12512 D33 -0.00975 -0.00000 -0.00003 -0.00003 -0.00006 -0.00981 D34 3.13425 -0.00000 -0.00002 -0.00001 -0.00003 3.13423 D35 3.13825 -0.00000 -0.00013 -0.00002 -0.00015 3.13810 D36 -0.00093 -0.00000 -0.00012 0.00000 -0.00012 -0.00105 D37 0.00658 0.00000 0.00001 0.00004 0.00005 0.00662 D38 -3.13760 0.00000 0.00000 0.00003 0.00003 -3.13757 D39 -3.13743 0.00000 -0.00001 0.00002 0.00001 -3.13742 D40 0.00157 0.00000 -0.00001 0.00001 0.00000 0.00157 D41 0.00075 -0.00000 0.00004 -0.00003 0.00001 0.00077 D42 3.13458 -0.00000 0.00002 -0.00001 0.00001 3.13459 D43 -3.13825 0.00000 0.00004 -0.00002 0.00002 -3.13823 D44 -0.00443 0.00000 0.00002 0.00000 0.00002 -0.00441 D45 -0.00498 -0.00000 -0.00007 0.00001 -0.00006 -0.00504 D46 3.12219 -0.00000 -0.00005 -0.00001 -0.00007 3.12213 D47 -3.13885 -0.00000 -0.00004 -0.00001 -0.00005 -3.13890 D48 -0.01167 -0.00000 -0.00003 -0.00003 -0.00006 -0.01173 D49 -3.04545 -0.00000 0.00001 0.00001 0.00002 -3.04543 D50 0.10308 -0.00000 -0.00003 0.00001 -0.00001 0.10307 D51 0.00890 -0.00000 -0.00005 -0.00006 -0.00011 0.00879 D52 -3.12575 -0.00000 -0.00009 -0.00006 -0.00015 -3.12590 D53 3.06005 0.00000 -0.00001 0.00001 0.00000 3.06005 D54 -0.08281 0.00000 0.00006 -0.00004 0.00002 -0.08279 D55 0.00588 0.00000 0.00004 0.00008 0.00012 0.00600 D56 -3.13698 0.00000 0.00011 0.00003 0.00014 -3.13684 D57 -0.01543 0.00000 0.00003 0.00000 0.00003 -0.01540 D58 3.13101 0.00000 -0.00001 0.00001 0.00000 3.13101 D59 3.11928 0.00000 0.00006 0.00000 0.00006 3.11934 D60 -0.01747 0.00000 0.00003 0.00001 0.00004 -0.01743 D61 0.00708 0.00000 0.00001 0.00004 0.00005 0.00713 D62 -3.13264 -0.00000 0.00001 0.00000 0.00001 -3.13263 D63 -3.13939 0.00000 0.00004 0.00003 0.00007 -3.13932 D64 0.00408 0.00000 0.00004 -0.00001 0.00004 0.00411 D65 0.00765 -0.00000 -0.00002 -0.00002 -0.00004 0.00761 D66 -3.13627 -0.00000 -0.00003 -0.00003 -0.00006 -3.13633 D67 -3.13581 0.00000 -0.00002 0.00002 -0.00001 -3.13582 D68 0.00345 -0.00000 -0.00004 0.00001 -0.00002 0.00342 D69 -0.01419 -0.00000 -0.00001 -0.00004 -0.00005 -0.01424 D70 3.12866 -0.00000 -0.00007 0.00001 -0.00007 3.12860 D71 3.12972 -0.00000 0.00001 -0.00003 -0.00003 3.12969 D72 -0.01060 -0.00000 -0.00006 0.00001 -0.00005 -0.01065 D73 -3.13851 -0.00000 -0.00005 0.00003 -0.00002 -3.13853 D74 0.00919 -0.00000 -0.00005 0.00001 -0.00004 0.00915 D75 0.00964 0.00000 0.00004 -0.00004 0.00001 0.00965 D76 -3.12585 -0.00000 0.00005 -0.00005 -0.00000 -3.12585 D77 3.13491 0.00000 -0.00000 0.00001 0.00001 3.13492 D78 -0.01699 0.00000 0.00004 -0.00002 0.00002 -0.01696 D79 -0.01273 0.00000 -0.00009 0.00007 -0.00002 -0.01275 D80 3.11856 0.00000 -0.00005 0.00004 -0.00001 3.11855 D81 -0.00179 -0.00000 0.00002 -0.00002 0.00000 -0.00179 D82 -3.13980 -0.00000 0.00000 -0.00001 -0.00001 -3.13980 D83 3.13375 0.00000 0.00002 -0.00000 0.00001 3.13376 D84 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00425 D85 -0.00316 0.00000 -0.00004 0.00003 -0.00000 -0.00316 D86 -3.13742 -0.00000 0.00001 -0.00001 -0.00000 -3.13742 D87 3.13484 0.00000 -0.00002 0.00003 0.00000 3.13484 D88 0.00058 0.00000 0.00002 -0.00001 0.00001 0.00058 D89 0.00012 -0.00000 -0.00001 0.00000 -0.00001 0.00011 D90 -3.13415 -0.00000 0.00002 -0.00003 -0.00001 -3.13416 D91 3.13437 0.00000 -0.00005 0.00004 -0.00001 3.13436 D92 0.00010 -0.00000 -0.00002 0.00001 -0.00001 0.00009 D93 0.00795 0.00000 0.00007 -0.00006 0.00002 0.00796 D94 -3.12319 -0.00000 0.00003 -0.00002 0.00001 -3.12318 D95 -3.14096 0.00000 0.00005 -0.00003 0.00002 -3.14094 D96 0.01109 -0.00000 0.00000 0.00001 0.00001 0.01110 D97 2.67537 0.00000 0.00002 0.00012 0.00015 2.67552 D98 -1.50762 0.00000 0.00006 0.00010 0.00016 -1.50747 D99 0.61721 0.00000 0.00002 0.00013 0.00015 0.61736 D100 -0.83884 0.00000 0.00012 0.00002 0.00014 -0.83870 D101 1.26135 -0.00000 0.00015 -0.00000 0.00015 1.26150 D102 -2.89699 0.00000 0.00012 0.00003 0.00014 -2.89685 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005754 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-1.731216D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.029148 -0.174608 0.011668 2 6 0 -0.125308 -0.063494 1.835519 3 6 0 1.004446 -0.320215 2.619978 4 6 0 0.934634 -0.236191 4.005908 5 6 0 -0.259572 0.116269 4.626527 6 6 0 -1.386453 0.376757 3.854395 7 6 0 -1.321780 0.284885 2.468128 8 1 0 -2.212280 0.473079 1.883819 9 1 0 -2.322013 0.645539 4.330553 10 1 0 -0.312521 0.185273 5.706788 11 1 0 1.816143 -0.444491 4.600875 12 1 0 1.930864 -0.590677 2.129756 13 6 0 0.523262 1.458911 -0.668383 14 6 0 0.299735 1.760551 -2.014928 15 6 0 0.773984 2.949318 -2.561051 16 6 0 1.460731 3.858296 -1.764106 17 6 0 1.679287 3.570511 -0.420104 18 6 0 1.221102 2.375262 0.121930 19 1 0 1.407977 2.157516 1.166078 20 1 0 2.209521 4.276609 0.208027 21 1 0 1.822826 4.787805 -2.187347 22 1 0 0.601754 3.165357 -3.608913 23 1 0 -0.251653 1.071220 -2.642657 24 6 0 -1.744785 -0.311687 -0.574669 25 6 0 -2.613784 0.772628 -0.731662 26 6 0 -3.919103 0.574680 -1.170218 27 6 0 -4.371344 -0.710012 -1.459408 28 6 0 -3.512886 -1.794471 -1.312099 29 6 0 -2.206762 -1.592783 -0.876735 30 1 0 -1.526577 -2.432470 -0.775971 31 1 0 -3.857583 -2.795925 -1.542411 32 1 0 -5.387184 -0.862855 -1.804699 33 1 0 -4.582830 1.423423 -1.289620 34 1 0 -2.273124 1.778961 -0.517280 35 6 0 1.167210 -1.352355 -0.355103 36 6 0 1.789160 -1.552658 -1.716726 37 1 0 2.779017 -2.009124 -1.615909 38 1 0 1.213356 -2.197524 -2.396361 39 1 0 1.941207 -0.602444 -2.237463 40 1 0 1.182888 -2.185600 0.339425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833749 0.000000 3 C 2.788492 1.399151 0.000000 4 C 4.096053 2.421547 1.390229 0.000000 5 C 4.633022 2.800012 2.411327 1.391231 0.000000 6 C 4.132128 2.420779 2.779560 2.405433 1.390648 7 C 2.840834 1.397536 2.408429 2.779873 2.411515 8 H 2.991396 2.155388 3.393902 3.861268 3.385680 9 H 4.985315 3.399034 3.863169 3.389482 2.149742 10 H 5.716699 3.883769 3.393865 2.150819 1.083758 11 H 4.932241 3.400233 2.144353 1.083712 2.150279 12 H 2.876793 2.142975 1.082459 2.153620 3.395827 13 C 1.837118 3.001314 3.769635 4.989148 5.518296 14 C 2.815164 4.281792 5.129187 6.374993 6.864795 15 C 4.114921 5.405144 6.130744 7.300563 7.794593 16 C 4.633261 5.554570 6.073577 7.094692 7.602788 17 C 4.115252 4.642240 4.983498 5.885156 6.415563 18 C 2.816868 3.270587 3.681410 4.689033 5.252317 19 H 2.944933 2.780647 2.901002 3.744131 4.349955 20 H 4.960435 5.190053 5.329213 6.034451 6.551946 21 H 5.716510 6.596497 7.062010 8.024078 8.519889 22 H 4.959017 6.371494 7.149158 8.346666 8.823905 23 H 2.945570 4.621429 5.586520 6.878955 7.331646 24 C 1.873346 2.914329 4.214750 5.307229 5.425997 25 C 2.904287 3.671789 5.051671 6.004461 5.889254 26 C 4.188911 4.882069 6.277559 7.142027 6.870557 27 C 4.670659 5.413257 6.759619 7.632011 7.391076 28 C 4.113675 4.937557 6.167734 7.105623 7.035784 29 C 2.792808 3.745330 4.915108 5.962291 6.082623 30 H 2.852823 3.794138 4.732882 5.809266 6.106419 31 H 4.938941 5.727693 6.862502 7.765399 7.712480 32 H 5.754088 6.448062 7.792634 8.609369 8.283221 33 H 5.051475 5.643307 7.038670 7.825557 7.443118 34 H 3.065400 3.680138 4.999139 5.899981 5.768681 35 C 1.678330 2.851419 3.153239 4.507586 5.386019 36 C 2.825598 4.301306 4.576209 5.933956 6.871642 37 H 3.684594 4.912528 4.893287 6.176558 7.260738 38 H 3.360527 4.924928 5.360186 6.701759 7.539503 39 H 2.982885 4.598927 4.954988 6.334588 7.243917 40 H 2.341501 2.907405 2.951682 4.159919 5.075286 6 7 8 9 10 6 C 0.000000 7 C 1.390813 0.000000 8 H 2.138793 1.081584 0.000000 9 H 1.083624 2.144566 2.455257 0.000000 10 H 2.149734 3.393737 4.278669 2.478694 0.000000 11 H 3.389440 3.863568 4.944948 4.287840 2.480093 12 H 3.861982 3.385380 4.284589 4.945573 4.293022 13 C 5.027285 3.823639 3.868952 5.809175 6.554655 14 C 6.261555 4.990460 4.813318 6.955712 7.904509 15 C 7.241789 6.064987 5.899695 7.898531 8.785079 16 C 7.196883 6.198664 6.185310 7.859759 8.511743 17 C 6.153875 5.305057 5.481463 6.865464 7.277771 18 C 4.972390 4.042347 4.302402 5.766984 6.191825 19 H 4.266965 3.557197 4.056937 5.119843 5.240983 20 H 6.437071 5.788955 6.068562 7.121424 7.303157 21 H 8.139992 7.199881 7.174492 8.764763 9.384049 22 H 8.211592 6.994822 6.733295 8.827968 9.823395 23 H 6.631873 5.280494 4.968986 7.286512 8.396538 24 C 4.496551 3.129448 2.622704 5.030972 6.461816 25 C 4.763925 3.485086 2.663021 5.072209 6.862539 26 C 5.630295 4.479690 3.500101 5.728367 7.775106 27 C 6.190892 5.071015 4.151919 6.289747 8.284319 28 C 5.994048 4.838882 4.128832 6.261896 7.964076 29 C 5.189951 3.936615 3.447967 5.669146 7.077599 30 H 5.417719 4.236760 3.998361 6.015267 7.095962 31 H 6.730372 5.657394 5.013229 6.978062 8.602668 32 H 7.040442 6.008482 5.046771 7.022239 9.125416 33 H 6.145993 5.104055 4.073497 6.107597 8.289649 34 H 4.675885 3.471307 2.733918 4.978806 6.717353 35 C 5.218324 4.104419 4.445889 6.174271 6.426541 36 C 6.696607 5.528789 5.751439 7.635665 7.908605 37 H 7.277898 6.225622 6.581981 8.272131 8.245901 38 H 7.242782 6.021007 6.098118 8.113767 8.582951 39 H 7.010199 5.794568 5.949216 7.929144 8.295235 40 H 5.051950 4.111938 4.580490 6.019034 6.055236 11 12 13 14 15 11 H 0.000000 12 H 2.478095 0.000000 13 C 5.749744 3.743226 0.000000 14 C 7.136564 5.036592 1.397904 0.000000 15 C 7.993573 5.989458 2.422058 1.391521 0.000000 16 C 7.691116 5.930981 2.799375 2.410676 1.390318 17 C 6.430334 4.886774 2.420101 2.778954 2.406057 18 C 5.325976 3.651290 1.396881 2.406855 2.779900 19 H 4.328379 2.958825 2.153142 3.391841 3.862692 20 H 6.460700 5.240340 3.398674 3.862559 3.389729 21 H 8.570702 6.897617 3.882996 3.393200 2.149363 22 H 9.050213 6.986176 3.400711 2.146040 1.083675 23 H 7.683874 5.504654 2.156051 1.083166 2.141458 24 C 6.283638 4.571888 2.878860 3.247857 4.574283 25 C 7.038578 5.540771 3.211860 3.333369 4.422851 26 C 8.199833 6.816891 4.557226 4.463005 5.440440 27 C 8.665017 7.253563 5.411757 5.313309 6.409268 28 C 8.073677 6.552092 5.223922 5.260059 6.514650 29 C 6.892499 5.211829 4.099912 4.338531 5.687921 30 H 6.635986 4.877434 4.399575 4.738338 6.119046 31 H 8.686792 7.200976 6.169226 6.186116 7.449620 32 H 9.648539 8.313113 6.450983 6.266378 7.284553 33 H 8.895723 7.627381 5.143867 4.947642 5.713173 34 H 6.918190 5.504135 2.818694 2.977061 3.851182 35 C 5.080064 2.708847 2.901039 3.632865 4.850280 36 C 6.414112 3.967482 3.430899 3.644813 4.691615 37 H 6.482561 4.094065 4.244232 4.529515 5.431353 38 H 7.238631 4.856184 4.102640 4.080018 5.168186 39 H 6.841305 4.367247 2.953264 2.885775 3.752617 40 H 4.646765 2.511680 3.838391 4.679214 5.911628 16 17 18 19 20 16 C 0.000000 17 C 1.391735 0.000000 18 C 2.411212 1.390091 0.000000 19 H 3.388423 2.141527 1.082858 0.000000 20 H 2.150576 1.083638 2.144646 2.459856 0.000000 21 H 1.083621 2.150711 3.393405 4.282054 2.479651 22 H 2.149725 3.390241 3.863552 4.946340 4.288219 23 H 3.387020 3.861959 3.393004 4.294284 4.945533 24 C 5.392481 5.178767 4.062196 4.366586 6.107505 25 C 5.214303 5.133778 4.243042 4.657670 6.035326 26 C 6.330675 6.393719 5.597629 6.028385 7.291355 27 C 7.414538 7.484194 6.579894 6.965374 8.423450 28 C 7.542874 7.519132 6.469448 6.780447 8.480256 29 C 6.629645 6.478387 5.337880 5.595012 7.424960 30 H 7.033786 6.814689 5.609836 5.783695 7.741991 31 H 8.521282 8.511639 7.436682 7.720013 9.481272 32 H 8.317743 8.456172 7.607019 8.007644 9.390158 33 H 6.532868 6.676837 6.048479 6.516065 7.517954 34 H 4.451952 4.340582 3.601914 4.065403 5.182511 35 C 5.405767 4.949854 3.758402 3.832904 5.752283 36 C 5.421118 5.285845 4.374002 4.713942 6.153188 37 H 6.015517 5.811340 4.966892 5.194236 6.569742 38 H 6.093759 6.114974 5.220366 5.629851 7.049084 39 H 4.511444 4.559051 3.866784 4.414273 5.464209 40 H 6.405522 5.827187 4.566205 4.426813 6.544569 21 22 23 24 25 21 H 0.000000 22 H 2.478750 0.000000 23 H 4.280628 2.459139 0.000000 24 C 6.429106 5.177134 2.901457 0.000000 25 C 6.158260 4.933904 3.052985 1.398407 0.000000 26 C 7.194075 5.752999 3.983066 2.422391 1.391177 27 C 8.314062 6.661124 4.641629 2.800042 2.411815 28 C 8.518348 6.841456 4.540728 2.422526 2.781239 29 C 7.659451 6.163802 3.746711 1.394946 2.404555 30 H 8.083493 6.625030 4.169627 2.141462 3.384765 31 H 9.497154 7.726124 5.400748 3.401746 3.865090 32 H 9.168458 7.439695 5.551261 3.883790 3.393812 33 H 7.290912 5.940822 4.551247 3.402390 2.147555 34 H 5.349680 4.443559 3.017362 2.157138 1.083843 35 C 6.441158 5.596136 3.622125 3.100148 4.353534 36 C 6.357994 5.220150 3.450652 3.915746 5.075748 37 H 6.887604 5.957163 4.441587 4.942698 6.132074 38 H 7.014982 5.532164 3.590488 3.952916 5.122502 39 H 5.391783 4.227451 2.788184 4.054129 4.990611 40 H 7.444628 6.675315 4.643016 3.594216 4.930827 26 27 28 29 30 26 C 0.000000 27 C 1.392331 0.000000 28 C 2.407908 1.390936 0.000000 29 C 2.777794 2.409193 1.391467 0.000000 30 H 3.862972 3.395091 2.154042 1.085301 0.000000 31 H 3.391649 2.149854 1.083867 2.148461 2.480547 32 H 2.150427 1.083751 2.150245 3.392491 4.292581 33 H 1.084046 2.150604 3.391184 3.861822 4.946961 34 H 2.141464 3.388970 3.864993 3.391500 4.284904 35 C 5.499859 5.683984 4.797354 3.422512 2.932621 36 C 6.116248 6.223188 5.322958 4.083452 3.557134 37 H 7.193017 7.269103 6.302890 5.057441 4.407138 38 H 5.960761 5.854865 4.865741 3.791066 3.191880 39 H 6.071891 6.361229 5.659007 4.476382 4.184552 40 H 5.994036 6.021848 4.993076 3.649685 2.940451 31 32 33 34 35 31 H 0.000000 32 H 2.478957 0.000000 33 H 4.288681 2.477774 0.000000 34 H 4.948837 4.281823 2.461231 0.000000 35 C 5.361169 6.730602 6.453001 4.654819 0.000000 36 C 5.784617 7.209956 7.045688 5.388924 1.510284 37 H 6.683481 8.248419 8.129307 6.409423 2.149163 38 H 5.177039 6.760068 6.923287 5.612390 2.209791 39 H 6.238623 7.345775 6.896782 5.137189 2.169035 40 H 5.414808 7.036530 6.994450 5.328762 1.084856 36 37 38 39 40 36 C 0.000000 37 H 1.094689 0.000000 38 H 1.099685 1.759516 0.000000 39 H 1.094162 1.751286 1.760481 0.000000 40 H 2.235159 2.530238 2.735982 3.117977 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.056363 0.066710 0.768014 2 6 0 -1.774915 0.059192 0.128357 3 6 0 -2.722101 0.884609 0.744108 4 6 0 -4.033582 0.918298 0.284087 5 6 0 -4.414283 0.138129 -0.803077 6 6 0 -3.478466 -0.682412 -1.423451 7 6 0 -2.167882 -0.724724 -0.959834 8 1 0 -1.457428 -1.382037 -1.442552 9 1 0 -3.768706 -1.297989 -2.266698 10 1 0 -5.435872 0.167546 -1.163662 11 1 0 -4.757946 1.557371 0.775323 12 1 0 -2.417610 1.491182 1.587360 13 6 0 0.921361 1.357692 -0.099408 14 6 0 2.317689 1.293731 -0.117110 15 6 0 3.065508 2.327087 -0.673232 16 6 0 2.426680 3.427159 -1.234232 17 6 0 1.036584 3.494543 -1.229667 18 6 0 0.289367 2.470861 -0.658618 19 1 0 -0.791208 2.540660 -0.650509 20 1 0 0.531958 4.346686 -1.669525 21 1 0 3.008762 4.228005 -1.674756 22 1 0 4.147592 2.268426 -0.671103 23 1 0 2.828236 0.433228 0.297769 24 6 0 0.682511 -1.506315 0.068670 25 6 0 1.184803 -1.637095 -1.229845 26 6 0 1.712919 -2.848394 -1.664842 27 6 0 1.747382 -3.943768 -0.806033 28 6 0 1.255626 -3.822168 0.489379 29 6 0 0.731365 -2.608239 0.922631 30 1 0 0.361665 -2.501616 1.937438 31 1 0 1.286304 -4.669672 1.164333 32 1 0 2.162515 -4.885903 -1.144504 33 1 0 2.100824 -2.936917 -2.673231 34 1 0 1.171106 -0.790784 -1.906813 35 6 0 -0.105205 0.352930 2.421036 36 6 0 1.092386 0.715929 3.266592 37 1 0 0.775586 1.292098 4.141812 38 1 0 1.666167 -0.142080 3.645936 39 1 0 1.797612 1.349980 2.720856 40 1 0 -0.970590 -0.071103 2.919252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973227 0.2865531 0.2002208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.7086303752 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.22D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.81D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000098 0.000004 -0.000826 Ang= -0.10 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) = -1115.11147453 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0036 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 15 -0.000002134 0.000007454 -0.000000947 2 6 -0.000003232 -0.000000253 -0.000000155 3 6 0.000000485 0.000000028 -0.000000661 4 6 -0.000000273 -0.000000367 0.000000492 5 6 0.000001164 -0.000000717 -0.000000145 6 6 0.000000185 -0.000000122 -0.000000602 7 6 0.000000022 0.000001939 0.000000965 8 1 0.000000566 -0.000000302 0.000000599 9 1 0.000000481 0.000000546 0.000000209 10 1 0.000000687 0.000000518 -0.000000006 11 1 0.000000252 -0.000000427 -0.000000095 12 1 -0.000000079 -0.000000436 -0.000000809 13 6 -0.000001238 -0.000005187 -0.000005348 14 6 -0.000001438 -0.000000334 0.000001553 15 6 0.000000244 0.000001393 0.000000109 16 6 0.000000026 -0.000000503 -0.000001158 17 6 0.000001450 0.000000336 0.000001503 18 6 0.000001274 0.000000504 0.000001393 19 1 0.000000531 -0.000001973 -0.000000087 20 1 0.000001172 -0.000000199 -0.000000719 21 1 0.000000792 -0.000000426 -0.000000204 22 1 0.000000342 -0.000000271 -0.000000359 23 1 0.000001922 0.000000458 0.000000894 24 6 -0.000001436 -0.000000721 0.000000654 25 6 0.000001473 -0.000000229 0.000000798 26 6 -0.000001732 -0.000000455 -0.000000714 27 6 -0.000000732 0.000002492 0.000000179 28 6 0.000000349 0.000000523 0.000000811 29 6 -0.000001592 -0.000000069 0.000000962 30 1 -0.000000954 0.000000193 -0.000000153 31 1 -0.000001055 0.000000769 0.000000123 32 1 -0.000000509 0.000000612 0.000000648 33 1 0.000000138 0.000000914 0.000000418 34 1 0.000000022 0.000000194 -0.000000025 35 6 0.000005879 -0.000000548 0.000004563 36 6 -0.000001364 -0.000000032 -0.000005216 37 1 -0.000002288 -0.000001681 0.000001288 38 1 -0.000000365 -0.000000490 -0.000000803 39 1 0.000000676 -0.000000381 -0.000000908 40 1 0.000000289 -0.000002750 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007454 RMS 0.000001580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007146 RMS 0.000001195 Search for a local minimum. Step number 22 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= 4.77D-09 DEPred=-1.73D-08 R=-2.75D-01 Trust test=-2.75D-01 RLast= 3.66D-03 DXMaxT set to 6.32D-01 ITU= -1 0 0 1 0 1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00112 0.00227 0.00268 0.00606 0.00636 Eigenvalues --- 0.01112 0.01652 0.01722 0.01760 0.02116 Eigenvalues --- 0.02123 0.02153 0.02176 0.02182 0.02190 Eigenvalues --- 0.02201 0.02203 0.02206 0.02210 0.02214 Eigenvalues --- 0.02220 0.02222 0.02224 0.02230 0.02235 Eigenvalues --- 0.02271 0.02330 0.02340 0.02374 0.02390 Eigenvalues --- 0.02402 0.02404 0.02454 0.06057 0.06448 Eigenvalues --- 0.06838 0.07245 0.09157 0.11646 0.14982 Eigenvalues --- 0.15356 0.15915 0.15957 0.15985 0.15994 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16008 0.16015 0.16021 0.16056 Eigenvalues --- 0.16062 0.16305 0.16484 0.17374 0.18984 Eigenvalues --- 0.21404 0.21965 0.22002 0.22007 0.22062 Eigenvalues --- 0.22144 0.22271 0.23412 0.23531 0.23708 Eigenvalues --- 0.24795 0.24964 0.25124 0.26763 0.28083 Eigenvalues --- 0.30222 0.32734 0.34732 0.34851 0.35022 Eigenvalues --- 0.35546 0.35586 0.35637 0.35644 0.35667 Eigenvalues --- 0.35671 0.35677 0.35686 0.35719 0.35754 Eigenvalues --- 0.35783 0.35803 0.35840 0.35889 0.36487 Eigenvalues --- 0.36950 0.42185 0.42375 0.42645 0.42773 Eigenvalues --- 0.43908 0.44576 0.46016 0.46258 0.46496 Eigenvalues --- 0.46578 0.47052 0.47212 0.47601 0.47766 Eigenvalues --- 0.48289 0.48946 0.49476 0.51945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.18754682D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16673 -0.16673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017858 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46528 0.00000 -0.00001 -0.00000 -0.00001 3.46528 R2 3.47165 -0.00000 0.00001 -0.00001 0.00000 3.47165 R3 3.54011 0.00000 0.00001 0.00000 0.00001 3.54012 R4 3.17158 0.00001 -0.00000 0.00003 0.00003 3.17161 R5 2.64401 -0.00000 -0.00000 0.00000 -0.00000 2.64401 R6 2.64096 0.00000 0.00000 -0.00000 0.00000 2.64096 R7 2.62715 0.00000 0.00000 0.00000 0.00000 2.62715 R8 2.04555 0.00000 -0.00000 -0.00000 -0.00000 2.04555 R9 2.62904 -0.00000 -0.00000 -0.00000 -0.00000 2.62904 R10 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R11 2.62794 0.00000 -0.00000 0.00000 0.00000 2.62795 R12 2.04801 0.00000 -0.00000 0.00000 0.00000 2.04801 R13 2.62826 -0.00000 -0.00000 -0.00000 -0.00000 2.62825 R14 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 R15 2.04390 -0.00000 -0.00000 -0.00000 -0.00000 2.04390 R16 2.64165 -0.00000 -0.00000 -0.00000 -0.00001 2.64165 R17 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R18 2.62959 0.00000 0.00000 0.00000 0.00001 2.62960 R19 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R20 2.62732 0.00000 -0.00000 -0.00000 -0.00000 2.62732 R21 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R22 2.63000 0.00000 0.00000 0.00000 0.00000 2.63000 R23 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 R24 2.62689 0.00000 -0.00000 0.00000 -0.00000 2.62689 R25 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R26 2.04630 0.00000 0.00000 -0.00000 0.00000 2.04630 R27 2.64261 -0.00000 -0.00000 -0.00000 -0.00000 2.64261 R28 2.63607 0.00000 0.00000 0.00000 0.00000 2.63607 R29 2.62894 0.00000 0.00000 0.00000 0.00000 2.62895 R30 2.04817 -0.00000 -0.00000 -0.00000 -0.00000 2.04817 R31 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R32 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R33 2.62849 0.00000 -0.00000 0.00000 0.00000 2.62849 R34 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R35 2.62949 -0.00000 -0.00000 -0.00000 -0.00000 2.62949 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R38 2.85402 0.00000 -0.00000 0.00001 0.00001 2.85403 R39 2.05008 0.00000 -0.00000 0.00001 0.00001 2.05009 R40 2.06866 -0.00000 0.00000 -0.00000 -0.00000 2.06866 R41 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 R42 2.06767 0.00000 0.00000 0.00000 0.00000 2.06767 A1 1.91447 -0.00000 -0.00002 -0.00001 -0.00003 1.91445 A2 1.80902 -0.00000 0.00001 -0.00001 -0.00001 1.80901 A3 1.89335 0.00000 0.00001 -0.00000 0.00001 1.89336 A4 1.77613 0.00000 0.00001 0.00002 0.00003 1.77616 A5 1.93981 -0.00000 0.00001 -0.00001 0.00000 1.93981 A6 2.12041 -0.00000 -0.00002 0.00001 -0.00001 2.12041 A7 2.06976 -0.00000 0.00002 -0.00001 0.00001 2.06976 A8 2.13819 0.00000 -0.00002 0.00001 -0.00001 2.13818 A9 2.07514 0.00000 -0.00000 0.00000 -0.00000 2.07514 A10 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A11 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A12 2.10546 0.00000 -0.00000 0.00000 0.00000 2.10547 A13 2.09801 -0.00000 0.00000 -0.00000 0.00000 2.09801 A14 2.08845 0.00000 -0.00000 0.00000 -0.00000 2.08845 A15 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A16 2.08902 0.00000 -0.00000 0.00000 -0.00000 2.08902 A17 2.09754 -0.00000 -0.00000 -0.00000 -0.00000 2.09754 A18 2.09662 0.00000 0.00000 -0.00000 0.00000 2.09662 A19 2.09828 0.00000 -0.00000 0.00000 -0.00000 2.09828 A20 2.09681 -0.00000 0.00000 -0.00000 0.00000 2.09681 A21 2.08806 -0.00000 0.00000 -0.00000 -0.00000 2.08806 A22 2.10303 -0.00000 0.00000 -0.00000 0.00000 2.10303 A23 2.09868 0.00000 0.00000 -0.00000 -0.00000 2.09868 A24 2.08138 0.00000 -0.00000 0.00000 0.00000 2.08138 A25 2.10068 0.00001 0.00002 0.00002 0.00005 2.10072 A26 2.10392 -0.00001 -0.00003 -0.00002 -0.00005 2.10388 A27 2.07523 -0.00000 0.00000 -0.00000 0.00000 2.07524 A28 2.10353 -0.00000 -0.00000 -0.00000 -0.00000 2.10353 A29 2.09707 -0.00000 0.00000 0.00000 0.00000 2.09707 A30 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A31 2.09660 0.00000 -0.00000 0.00000 0.00000 2.09660 A32 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A33 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A34 2.08970 0.00000 0.00000 0.00000 0.00000 2.08970 A35 2.09668 0.00000 -0.00000 -0.00000 -0.00000 2.09668 A36 2.09680 -0.00000 -0.00000 -0.00000 -0.00000 2.09680 A37 2.09739 -0.00000 -0.00000 -0.00000 -0.00001 2.09738 A38 2.09656 0.00000 -0.00000 -0.00000 -0.00000 2.09656 A39 2.08924 0.00000 0.00000 0.00001 0.00001 2.08924 A40 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A41 2.09422 -0.00000 -0.00000 -0.00001 -0.00001 2.09421 A42 2.08519 0.00000 0.00000 0.00001 0.00001 2.08520 A43 2.17347 -0.00000 0.00002 -0.00001 0.00002 2.17348 A44 2.03597 0.00000 -0.00002 0.00001 -0.00002 2.03596 A45 2.07373 -0.00000 -0.00000 -0.00000 -0.00000 2.07373 A46 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A47 2.09719 -0.00000 0.00000 -0.00000 0.00000 2.09719 A48 2.08217 -0.00000 -0.00000 -0.00000 -0.00000 2.08217 A49 2.09616 -0.00000 0.00000 -0.00000 0.00000 2.09616 A50 2.09186 -0.00000 -0.00000 -0.00000 -0.00000 2.09186 A51 2.09516 0.00000 -0.00000 0.00000 0.00000 2.09516 A52 2.09085 -0.00000 -0.00000 -0.00000 -0.00000 2.09085 A53 2.09527 0.00000 -0.00000 0.00000 0.00000 2.09527 A54 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A55 2.09376 0.00000 -0.00000 0.00000 0.00000 2.09377 A56 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A57 2.09316 0.00000 -0.00000 0.00000 -0.00000 2.09316 A58 2.10800 0.00000 0.00000 -0.00000 0.00000 2.10800 A59 2.07474 0.00000 -0.00000 0.00000 0.00000 2.07474 A60 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A61 2.17649 -0.00000 -0.00001 -0.00002 -0.00003 2.17646 A62 1.99202 0.00000 0.00000 -0.00001 -0.00001 1.99201 A63 2.05937 -0.00000 0.00001 -0.00002 -0.00001 2.05936 A64 1.92266 -0.00000 0.00000 -0.00003 -0.00002 1.92263 A65 2.00351 0.00000 0.00000 0.00001 0.00001 2.00353 A66 1.95102 0.00000 -0.00000 0.00001 0.00001 1.95102 A67 1.86070 0.00000 -0.00000 -0.00000 -0.00001 1.86070 A68 1.85490 0.00000 -0.00000 0.00001 0.00000 1.85491 A69 1.86282 -0.00000 -0.00000 0.00001 0.00000 1.86282 D1 -1.56146 0.00000 -0.00020 0.00005 -0.00015 -1.56161 D2 1.56461 0.00000 -0.00023 0.00005 -0.00018 1.56443 D3 2.83599 -0.00000 -0.00021 0.00004 -0.00017 2.83583 D4 -0.32112 -0.00000 -0.00023 0.00003 -0.00020 -0.32132 D5 0.56033 -0.00000 -0.00019 0.00004 -0.00016 0.56017 D6 -2.59678 -0.00000 -0.00022 0.00003 -0.00019 -2.59698 D7 -2.78469 0.00000 0.00010 0.00003 0.00013 -2.78456 D8 0.44573 0.00000 0.00012 0.00000 0.00012 0.44585 D9 -0.87701 0.00000 0.00010 0.00002 0.00012 -0.87689 D10 2.35341 -0.00000 0.00013 -0.00001 0.00012 2.35352 D11 1.40482 0.00000 0.00009 0.00004 0.00014 1.40496 D12 -1.64795 0.00000 0.00012 0.00001 0.00013 -1.64782 D13 1.41853 0.00000 0.00002 0.00004 0.00006 1.41859 D14 -1.72952 0.00000 0.00002 0.00005 0.00006 -1.72946 D15 -0.56898 0.00000 0.00004 0.00004 0.00008 -0.56890 D16 2.56616 0.00000 0.00003 0.00005 0.00008 2.56624 D17 -2.73373 -0.00000 0.00003 0.00003 0.00006 -2.73367 D18 0.40140 -0.00000 0.00002 0.00004 0.00006 0.40146 D19 -2.91032 -0.00000 -0.00002 -0.00010 -0.00012 -2.91044 D20 0.59125 0.00000 -0.00002 0.00004 0.00003 0.59127 D21 -0.80415 -0.00000 -0.00003 -0.00012 -0.00014 -0.80429 D22 2.69742 -0.00000 -0.00003 0.00003 -0.00000 2.69742 D23 1.28248 0.00000 -0.00002 -0.00009 -0.00011 1.28238 D24 -1.49913 0.00000 -0.00002 0.00006 0.00004 -1.49909 D25 3.13214 -0.00000 -0.00002 -0.00000 -0.00003 3.13211 D26 -0.01566 -0.00000 -0.00001 -0.00000 -0.00001 -0.01567 D27 0.00550 0.00000 0.00000 0.00000 0.00001 0.00551 D28 3.14089 0.00000 0.00002 0.00000 0.00002 3.14091 D29 -3.12412 0.00000 0.00003 -0.00000 0.00003 -3.12409 D30 0.03204 0.00000 0.00004 0.00001 0.00004 0.03209 D31 0.00190 -0.00000 0.00001 -0.00001 -0.00000 0.00190 D32 -3.12512 0.00000 0.00001 0.00000 0.00001 -3.12511 D33 -0.00981 -0.00000 -0.00001 -0.00000 -0.00001 -0.00982 D34 3.13423 0.00000 -0.00000 0.00000 0.00000 3.13423 D35 3.13810 -0.00000 -0.00003 0.00000 -0.00002 3.13808 D36 -0.00105 0.00000 -0.00002 0.00001 -0.00001 -0.00107 D37 0.00662 0.00000 0.00001 -0.00000 0.00001 0.00663 D38 -3.13757 0.00000 0.00001 0.00001 0.00002 -3.13755 D39 -3.13742 -0.00000 0.00000 -0.00001 -0.00000 -3.13742 D40 0.00157 0.00000 0.00000 0.00001 0.00001 0.00158 D41 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D42 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D43 -3.13823 -0.00000 0.00000 -0.00002 -0.00001 -3.13824 D44 -0.00441 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D45 -0.00504 0.00000 -0.00001 0.00001 -0.00000 -0.00504 D46 3.12213 -0.00000 -0.00001 -0.00000 -0.00001 3.12211 D47 -3.13890 -0.00000 -0.00001 0.00000 -0.00001 -3.13891 D48 -0.01173 -0.00000 -0.00001 -0.00001 -0.00002 -0.01175 D49 -3.04543 -0.00000 0.00000 -0.00003 -0.00003 -3.04545 D50 0.10307 -0.00000 -0.00000 -0.00004 -0.00005 0.10302 D51 0.00879 -0.00000 -0.00002 -0.00000 -0.00002 0.00876 D52 -3.12590 -0.00000 -0.00003 -0.00002 -0.00004 -3.12594 D53 3.06005 0.00000 0.00000 0.00002 0.00002 3.06008 D54 -0.08279 0.00000 0.00000 0.00003 0.00004 -0.08276 D55 0.00600 0.00000 0.00002 -0.00001 0.00002 0.00602 D56 -3.13684 0.00000 0.00002 0.00001 0.00003 -3.13681 D57 -0.01540 0.00000 0.00000 0.00001 0.00001 -0.01539 D58 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D59 3.11934 0.00000 0.00001 0.00002 0.00003 3.11937 D60 -0.01743 0.00000 0.00001 0.00001 0.00002 -0.01741 D61 0.00713 0.00000 0.00001 0.00000 0.00001 0.00713 D62 -3.13263 -0.00000 0.00000 -0.00000 0.00000 -3.13263 D63 -3.13932 0.00000 0.00001 0.00001 0.00002 -3.13929 D64 0.00411 0.00000 0.00001 0.00001 0.00001 0.00413 D65 0.00761 -0.00000 -0.00001 -0.00001 -0.00002 0.00760 D66 -3.13633 -0.00000 -0.00001 -0.00001 -0.00002 -3.13635 D67 -3.13582 -0.00000 -0.00000 -0.00001 -0.00001 -3.13582 D68 0.00342 -0.00000 -0.00000 -0.00001 -0.00001 0.00341 D69 -0.01424 0.00000 -0.00001 0.00001 0.00000 -0.01424 D70 3.12860 0.00000 -0.00001 -0.00000 -0.00001 3.12859 D71 3.12969 0.00000 -0.00000 0.00001 0.00001 3.12970 D72 -0.01065 -0.00000 -0.00001 -0.00000 -0.00001 -0.01066 D73 -3.13853 -0.00000 -0.00000 -0.00000 -0.00000 -3.13854 D74 0.00915 0.00000 -0.00001 0.00000 -0.00001 0.00914 D75 0.00965 -0.00000 0.00000 -0.00001 -0.00001 0.00964 D76 -3.12585 -0.00000 -0.00000 -0.00001 -0.00001 -3.12586 D77 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13492 D78 -0.01696 -0.00000 0.00000 -0.00001 -0.00000 -0.01697 D79 -0.01275 0.00000 -0.00000 0.00000 0.00000 -0.01275 D80 3.11855 -0.00000 -0.00000 0.00000 -0.00000 3.11855 D81 -0.00179 0.00000 0.00000 0.00001 0.00001 -0.00178 D82 -3.13980 0.00000 -0.00000 0.00000 0.00000 -3.13980 D83 3.13376 0.00000 0.00000 0.00001 0.00001 3.13377 D84 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D85 -0.00316 -0.00000 -0.00000 -0.00000 -0.00000 -0.00316 D86 -3.13742 -0.00000 -0.00000 -0.00000 -0.00000 -3.13743 D87 3.13484 0.00000 0.00000 0.00000 0.00001 3.13485 D88 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00059 D89 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D90 -3.13416 0.00000 -0.00000 0.00000 0.00000 -3.13416 D91 3.13436 0.00000 -0.00000 0.00000 -0.00000 3.13436 D92 0.00009 0.00000 -0.00000 0.00001 0.00000 0.00010 D93 0.00796 -0.00000 0.00000 0.00000 0.00000 0.00797 D94 -3.12318 0.00000 0.00000 0.00001 0.00001 -3.12318 D95 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D96 0.01110 0.00000 0.00000 -0.00000 0.00000 0.01110 D97 2.67552 0.00000 0.00002 0.00027 0.00030 2.67581 D98 -1.50747 0.00000 0.00003 0.00026 0.00028 -1.50718 D99 0.61736 0.00000 0.00002 0.00028 0.00030 0.61767 D100 -0.83870 0.00000 0.00002 0.00013 0.00015 -0.83855 D101 1.26150 -0.00000 0.00003 0.00011 0.00014 1.26164 D102 -2.89685 0.00000 0.00002 0.00013 0.00016 -2.89669 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.837471D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8337 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8371 -DE/DX = 0.0 ! ! R3 R(1,24) 1.8733 -DE/DX = 0.0 ! ! R4 R(1,35) 1.6783 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3992 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3975 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3902 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0825 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0838 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3908 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0836 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0816 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3979 -DE/DX = 0.0 ! ! R17 R(13,18) 1.3969 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3915 -DE/DX = 0.0 ! ! R19 R(14,23) 1.0832 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3903 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0837 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3917 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0836 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3901 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0836 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0829 -DE/DX = 0.0 ! ! R27 R(24,25) 1.3984 -DE/DX = 0.0 ! ! R28 R(24,29) 1.3949 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3912 -DE/DX = 0.0 ! ! R30 R(25,34) 1.0838 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3923 -DE/DX = 0.0 ! ! R32 R(26,33) 1.084 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3909 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0838 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3915 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0839 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0853 -DE/DX = 0.0 ! ! R38 R(35,36) 1.5103 -DE/DX = 0.0 ! ! R39 R(35,40) 1.0849 -DE/DX = 0.0 ! ! R40 R(36,37) 1.0947 -DE/DX = 0.0 ! ! R41 R(36,38) 1.0997 -DE/DX = 0.0 ! ! R42 R(36,39) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.6912 -DE/DX = 0.0 ! ! A2 A(2,1,24) 103.649 -DE/DX = 0.0 ! ! A3 A(2,1,35) 108.481 -DE/DX = 0.0 ! ! A4 A(13,1,24) 101.7646 -DE/DX = 0.0 ! ! A5 A(13,1,35) 111.1427 -DE/DX = 0.0 ! ! A6 A(24,1,35) 121.4907 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5882 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.5091 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8968 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.484 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.8808 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.6342 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2073 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6597 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1329 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6922 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1803 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1273 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2227 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1385 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6372 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4946 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.2457 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.2545 -DE/DX = 0.0 ! ! A25 A(1,13,14) 120.36 -DE/DX = 0.0 ! ! A26 A(1,13,18) 120.546 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.9021 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.5233 -DE/DX = 0.0 ! ! A29 A(13,14,23) 120.1533 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.3223 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.1264 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.7119 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.1611 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.731 -DE/DX = 0.0 ! ! A35 A(15,16,21) 120.1311 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.1379 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.1715 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1239 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.7045 -DE/DX = 0.0 ! ! A40 A(13,18,17) 120.5376 -DE/DX = 0.0 ! ! A41 A(13,18,19) 119.9899 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.4725 -DE/DX = 0.0 ! ! A43 A(1,24,25) 124.5304 -DE/DX = 0.0 ! ! A44 A(1,24,29) 116.6527 -DE/DX = 0.0 ! ! A45 A(25,24,29) 118.8159 -DE/DX = 0.0 ! ! A46 A(24,25,26) 120.5393 -DE/DX = 0.0 ! ! A47 A(24,25,34) 120.1602 -DE/DX = 0.0 ! ! A48 A(26,25,34) 119.2996 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.1011 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.8546 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.044 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.7967 -DE/DX = 0.0 ! ! A53 A(26,27,32) 120.0503 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.1517 -DE/DX = 0.0 ! ! A55 A(27,28,29) 119.9638 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.1057 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.9292 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.7795 -DE/DX = 0.0 ! ! A59 A(24,29,30) 118.8738 -DE/DX = 0.0 ! ! A60 A(28,29,30) 120.344 -DE/DX = 0.0 ! ! A61 A(1,35,36) 124.7039 -DE/DX = 0.0 ! ! A62 A(1,35,40) 114.1343 -DE/DX = 0.0 ! ! A63 A(36,35,40) 117.9933 -DE/DX = 0.0 ! ! A64 A(35,36,37) 110.1601 -DE/DX = 0.0 ! ! A65 A(35,36,38) 114.7929 -DE/DX = 0.0 ! ! A66 A(35,36,39) 111.785 -DE/DX = 0.0 ! ! A67 A(37,36,38) 106.6103 -DE/DX = 0.0 ! ! A68 A(37,36,39) 106.2781 -DE/DX = 0.0 ! ! A69 A(38,36,39) 106.7317 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -89.4652 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 89.6453 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 162.4904 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -18.399 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 32.1046 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -148.7848 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -159.5508 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) 25.5385 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) -50.2491 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) 134.8402 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) 80.4904 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) -94.4204 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) 81.2759 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) -99.0942 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) -32.6 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) 147.0299 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) -156.6312 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) 22.9988 -DE/DX = 0.0 ! ! D19 D(2,1,35,36) -166.7493 -DE/DX = 0.0 ! ! D20 D(2,1,35,40) 33.876 -DE/DX = 0.0 ! ! D21 D(13,1,35,36) -46.0744 -DE/DX = 0.0 ! ! D22 D(13,1,35,40) 154.5509 -DE/DX = 0.0 ! ! D23 D(24,1,35,36) 73.4809 -DE/DX = 0.0 ! ! D24 D(24,1,35,40) -85.8938 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 179.4583 -DE/DX = 0.0 ! ! D26 D(1,2,3,12) -0.8972 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 0.315 -DE/DX = 0.0 ! ! D28 D(7,2,3,12) 179.9595 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) -178.9988 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 1.836 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.1091 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -179.0561 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.562 -DE/DX = 0.0 ! ! D34 D(2,3,4,11) 179.5779 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) 179.7998 -DE/DX = 0.0 ! ! D36 D(12,3,4,11) -0.0603 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.3795 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) -179.7695 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) -179.761 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 0.0899 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) 0.0439 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 179.5985 -DE/DX = 0.0 ! ! D43 D(10,5,6,7) -179.8071 -DE/DX = 0.0 ! ! D44 D(10,5,6,9) -0.2525 -DE/DX = 0.0 ! ! D45 D(5,6,7,2) -0.2888 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 178.8846 -DE/DX = 0.0 ! ! D47 D(9,6,7,2) -179.8456 -DE/DX = 0.0 ! ! D48 D(9,6,7,8) -0.6722 -DE/DX = 0.0 ! ! D49 D(1,13,14,15) -174.4902 -DE/DX = 0.0 ! ! D50 D(1,13,14,23) 5.9054 -DE/DX = 0.0 ! ! D51 D(18,13,14,15) 0.5034 -DE/DX = 0.0 ! ! D52 D(18,13,14,23) -179.1009 -DE/DX = 0.0 ! ! D53 D(1,13,18,17) 175.3281 -DE/DX = 0.0 ! ! D54 D(1,13,18,19) -4.7437 -DE/DX = 0.0 ! ! D55 D(14,13,18,17) 0.3441 -DE/DX = 0.0 ! ! D56 D(14,13,18,19) -179.7278 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) -0.8826 -DE/DX = 0.0 ! ! D58 D(13,14,15,22) 179.3939 -DE/DX = 0.0 ! ! D59 D(23,14,15,16) 178.725 -DE/DX = 0.0 ! ! D60 D(23,14,15,22) -0.9984 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.4082 -DE/DX = 0.0 ! ! D62 D(14,15,16,21) -179.4865 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) -179.8695 -DE/DX = 0.0 ! ! D64 D(22,15,16,21) 0.2357 -DE/DX = 0.0 ! ! D65 D(15,16,17,18) 0.4363 -DE/DX = 0.0 ! ! D66 D(15,16,17,20) -179.6986 -DE/DX = 0.0 ! ! D67 D(21,16,17,18) -179.669 -DE/DX = 0.0 ! ! D68 D(21,16,17,20) 0.1962 -DE/DX = 0.0 ! ! D69 D(16,17,18,13) -0.816 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 179.2555 -DE/DX = 0.0 ! ! D71 D(20,17,18,13) 179.3182 -DE/DX = 0.0 ! ! D72 D(20,17,18,19) -0.6103 -DE/DX = 0.0 ! ! D73 D(1,24,25,26) -179.8248 -DE/DX = 0.0 ! ! D74 D(1,24,25,34) 0.5242 -DE/DX = 0.0 ! ! D75 D(29,24,25,26) 0.5527 -DE/DX = 0.0 ! ! D76 D(29,24,25,34) -179.0983 -DE/DX = 0.0 ! ! D77 D(1,24,29,28) 179.6177 -DE/DX = 0.0 ! ! D78 D(1,24,29,30) -0.972 -DE/DX = 0.0 ! ! D79 D(25,24,29,28) -0.7303 -DE/DX = 0.0 ! ! D80 D(25,24,29,30) 178.68 -DE/DX = 0.0 ! ! D81 D(24,25,26,27) -0.1026 -DE/DX = 0.0 ! ! D82 D(24,25,26,33) -179.8975 -DE/DX = 0.0 ! ! D83 D(34,25,26,27) 179.5514 -DE/DX = 0.0 ! ! D84 D(34,25,26,33) -0.2435 -DE/DX = 0.0 ! ! D85 D(25,26,27,28) -0.1812 -DE/DX = 0.0 ! ! D86 D(25,26,27,32) -179.761 -DE/DX = 0.0 ! ! D87 D(33,26,27,28) 179.6133 -DE/DX = 0.0 ! ! D88 D(33,26,27,32) 0.0335 -DE/DX = 0.0 ! ! D89 D(26,27,28,29) 0.0065 -DE/DX = 0.0 ! ! D90 D(26,27,28,31) -179.574 -DE/DX = 0.0 ! ! D91 D(32,27,28,29) 179.5859 -DE/DX = 0.0 ! ! D92 D(32,27,28,31) 0.0054 -DE/DX = 0.0 ! ! D93 D(27,28,29,24) 0.4563 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -178.9453 -DE/DX = 0.0 ! ! D95 D(31,28,29,24) -179.9625 -DE/DX = 0.0 ! ! D96 D(31,28,29,30) 0.6359 -DE/DX = 0.0 ! ! D97 D(1,35,36,37) 153.2958 -DE/DX = 0.0 ! ! D98 D(1,35,36,38) -86.3715 -DE/DX = 0.0 ! ! D99 D(1,35,36,39) 35.3723 -DE/DX = 0.0 ! ! D100 D(40,35,36,37) -48.0539 -DE/DX = 0.0 ! ! D101 D(40,35,36,38) 72.2789 -DE/DX = 0.0 ! ! D102 D(40,35,36,39) -165.9774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.029148 -0.174608 0.011668 2 6 0 -0.125308 -0.063494 1.835519 3 6 0 1.004446 -0.320215 2.619978 4 6 0 0.934634 -0.236191 4.005908 5 6 0 -0.259572 0.116269 4.626527 6 6 0 -1.386453 0.376757 3.854395 7 6 0 -1.321780 0.284885 2.468128 8 1 0 -2.212280 0.473079 1.883819 9 1 0 -2.322013 0.645539 4.330553 10 1 0 -0.312521 0.185273 5.706788 11 1 0 1.816143 -0.444491 4.600875 12 1 0 1.930864 -0.590677 2.129756 13 6 0 0.523262 1.458911 -0.668383 14 6 0 0.299735 1.760551 -2.014928 15 6 0 0.773984 2.949318 -2.561051 16 6 0 1.460731 3.858296 -1.764106 17 6 0 1.679287 3.570511 -0.420104 18 6 0 1.221102 2.375262 0.121930 19 1 0 1.407977 2.157516 1.166078 20 1 0 2.209521 4.276609 0.208027 21 1 0 1.822826 4.787805 -2.187347 22 1 0 0.601754 3.165357 -3.608913 23 1 0 -0.251653 1.071220 -2.642657 24 6 0 -1.744785 -0.311687 -0.574669 25 6 0 -2.613784 0.772628 -0.731662 26 6 0 -3.919103 0.574680 -1.170218 27 6 0 -4.371344 -0.710012 -1.459408 28 6 0 -3.512886 -1.794471 -1.312099 29 6 0 -2.206762 -1.592783 -0.876735 30 1 0 -1.526577 -2.432470 -0.775971 31 1 0 -3.857583 -2.795925 -1.542411 32 1 0 -5.387184 -0.862855 -1.804699 33 1 0 -4.582830 1.423423 -1.289620 34 1 0 -2.273124 1.778961 -0.517280 35 6 0 1.167210 -1.352355 -0.355103 36 6 0 1.789160 -1.552658 -1.716726 37 1 0 2.779017 -2.009124 -1.615909 38 1 0 1.213356 -2.197524 -2.396361 39 1 0 1.941207 -0.602444 -2.237463 40 1 0 1.182888 -2.185600 0.339425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833749 0.000000 3 C 2.788492 1.399151 0.000000 4 C 4.096053 2.421547 1.390229 0.000000 5 C 4.633022 2.800012 2.411327 1.391231 0.000000 6 C 4.132128 2.420779 2.779560 2.405433 1.390648 7 C 2.840834 1.397536 2.408429 2.779873 2.411515 8 H 2.991396 2.155388 3.393902 3.861268 3.385680 9 H 4.985315 3.399034 3.863169 3.389482 2.149742 10 H 5.716699 3.883769 3.393865 2.150819 1.083758 11 H 4.932241 3.400233 2.144353 1.083712 2.150279 12 H 2.876793 2.142975 1.082459 2.153620 3.395827 13 C 1.837118 3.001314 3.769635 4.989148 5.518296 14 C 2.815164 4.281792 5.129187 6.374993 6.864795 15 C 4.114921 5.405144 6.130744 7.300563 7.794593 16 C 4.633261 5.554570 6.073577 7.094692 7.602788 17 C 4.115252 4.642240 4.983498 5.885156 6.415563 18 C 2.816868 3.270587 3.681410 4.689033 5.252317 19 H 2.944933 2.780647 2.901002 3.744131 4.349955 20 H 4.960435 5.190053 5.329213 6.034451 6.551946 21 H 5.716510 6.596497 7.062010 8.024078 8.519889 22 H 4.959017 6.371494 7.149158 8.346666 8.823905 23 H 2.945570 4.621429 5.586520 6.878955 7.331646 24 C 1.873346 2.914329 4.214750 5.307229 5.425997 25 C 2.904287 3.671789 5.051671 6.004461 5.889254 26 C 4.188911 4.882069 6.277559 7.142027 6.870557 27 C 4.670659 5.413257 6.759619 7.632011 7.391076 28 C 4.113675 4.937557 6.167734 7.105623 7.035784 29 C 2.792808 3.745330 4.915108 5.962291 6.082623 30 H 2.852823 3.794138 4.732882 5.809266 6.106419 31 H 4.938941 5.727693 6.862502 7.765399 7.712480 32 H 5.754088 6.448062 7.792634 8.609369 8.283221 33 H 5.051475 5.643307 7.038670 7.825557 7.443118 34 H 3.065400 3.680138 4.999139 5.899981 5.768681 35 C 1.678330 2.851419 3.153239 4.507586 5.386019 36 C 2.825598 4.301306 4.576209 5.933956 6.871642 37 H 3.684594 4.912528 4.893287 6.176558 7.260738 38 H 3.360527 4.924928 5.360186 6.701759 7.539503 39 H 2.982885 4.598927 4.954988 6.334588 7.243917 40 H 2.341501 2.907405 2.951682 4.159919 5.075286 6 7 8 9 10 6 C 0.000000 7 C 1.390813 0.000000 8 H 2.138793 1.081584 0.000000 9 H 1.083624 2.144566 2.455257 0.000000 10 H 2.149734 3.393737 4.278669 2.478694 0.000000 11 H 3.389440 3.863568 4.944948 4.287840 2.480093 12 H 3.861982 3.385380 4.284589 4.945573 4.293022 13 C 5.027285 3.823639 3.868952 5.809175 6.554655 14 C 6.261555 4.990460 4.813318 6.955712 7.904509 15 C 7.241789 6.064987 5.899695 7.898531 8.785079 16 C 7.196883 6.198664 6.185310 7.859759 8.511743 17 C 6.153875 5.305057 5.481463 6.865464 7.277771 18 C 4.972390 4.042347 4.302402 5.766984 6.191825 19 H 4.266965 3.557197 4.056937 5.119843 5.240983 20 H 6.437071 5.788955 6.068562 7.121424 7.303157 21 H 8.139992 7.199881 7.174492 8.764763 9.384049 22 H 8.211592 6.994822 6.733295 8.827968 9.823395 23 H 6.631873 5.280494 4.968986 7.286512 8.396538 24 C 4.496551 3.129448 2.622704 5.030972 6.461816 25 C 4.763925 3.485086 2.663021 5.072209 6.862539 26 C 5.630295 4.479690 3.500101 5.728367 7.775106 27 C 6.190892 5.071015 4.151919 6.289747 8.284319 28 C 5.994048 4.838882 4.128832 6.261896 7.964076 29 C 5.189951 3.936615 3.447967 5.669146 7.077599 30 H 5.417719 4.236760 3.998361 6.015267 7.095962 31 H 6.730372 5.657394 5.013229 6.978062 8.602668 32 H 7.040442 6.008482 5.046771 7.022239 9.125416 33 H 6.145993 5.104055 4.073497 6.107597 8.289649 34 H 4.675885 3.471307 2.733918 4.978806 6.717353 35 C 5.218324 4.104419 4.445889 6.174271 6.426541 36 C 6.696607 5.528789 5.751439 7.635665 7.908605 37 H 7.277898 6.225622 6.581981 8.272131 8.245901 38 H 7.242782 6.021007 6.098118 8.113767 8.582951 39 H 7.010199 5.794568 5.949216 7.929144 8.295235 40 H 5.051950 4.111938 4.580490 6.019034 6.055236 11 12 13 14 15 11 H 0.000000 12 H 2.478095 0.000000 13 C 5.749744 3.743226 0.000000 14 C 7.136564 5.036592 1.397904 0.000000 15 C 7.993573 5.989458 2.422058 1.391521 0.000000 16 C 7.691116 5.930981 2.799375 2.410676 1.390318 17 C 6.430334 4.886774 2.420101 2.778954 2.406057 18 C 5.325976 3.651290 1.396881 2.406855 2.779900 19 H 4.328379 2.958825 2.153142 3.391841 3.862692 20 H 6.460700 5.240340 3.398674 3.862559 3.389729 21 H 8.570702 6.897617 3.882996 3.393200 2.149363 22 H 9.050213 6.986176 3.400711 2.146040 1.083675 23 H 7.683874 5.504654 2.156051 1.083166 2.141458 24 C 6.283638 4.571888 2.878860 3.247857 4.574283 25 C 7.038578 5.540771 3.211860 3.333369 4.422851 26 C 8.199833 6.816891 4.557226 4.463005 5.440440 27 C 8.665017 7.253563 5.411757 5.313309 6.409268 28 C 8.073677 6.552092 5.223922 5.260059 6.514650 29 C 6.892499 5.211829 4.099912 4.338531 5.687921 30 H 6.635986 4.877434 4.399575 4.738338 6.119046 31 H 8.686792 7.200976 6.169226 6.186116 7.449620 32 H 9.648539 8.313113 6.450983 6.266378 7.284553 33 H 8.895723 7.627381 5.143867 4.947642 5.713173 34 H 6.918190 5.504135 2.818694 2.977061 3.851182 35 C 5.080064 2.708847 2.901039 3.632865 4.850280 36 C 6.414112 3.967482 3.430899 3.644813 4.691615 37 H 6.482561 4.094065 4.244232 4.529515 5.431353 38 H 7.238631 4.856184 4.102640 4.080018 5.168186 39 H 6.841305 4.367247 2.953264 2.885775 3.752617 40 H 4.646765 2.511680 3.838391 4.679214 5.911628 16 17 18 19 20 16 C 0.000000 17 C 1.391735 0.000000 18 C 2.411212 1.390091 0.000000 19 H 3.388423 2.141527 1.082858 0.000000 20 H 2.150576 1.083638 2.144646 2.459856 0.000000 21 H 1.083621 2.150711 3.393405 4.282054 2.479651 22 H 2.149725 3.390241 3.863552 4.946340 4.288219 23 H 3.387020 3.861959 3.393004 4.294284 4.945533 24 C 5.392481 5.178767 4.062196 4.366586 6.107505 25 C 5.214303 5.133778 4.243042 4.657670 6.035326 26 C 6.330675 6.393719 5.597629 6.028385 7.291355 27 C 7.414538 7.484194 6.579894 6.965374 8.423450 28 C 7.542874 7.519132 6.469448 6.780447 8.480256 29 C 6.629645 6.478387 5.337880 5.595012 7.424960 30 H 7.033786 6.814689 5.609836 5.783695 7.741991 31 H 8.521282 8.511639 7.436682 7.720013 9.481272 32 H 8.317743 8.456172 7.607019 8.007644 9.390158 33 H 6.532868 6.676837 6.048479 6.516065 7.517954 34 H 4.451952 4.340582 3.601914 4.065403 5.182511 35 C 5.405767 4.949854 3.758402 3.832904 5.752283 36 C 5.421118 5.285845 4.374002 4.713942 6.153188 37 H 6.015517 5.811340 4.966892 5.194236 6.569742 38 H 6.093759 6.114974 5.220366 5.629851 7.049084 39 H 4.511444 4.559051 3.866784 4.414273 5.464209 40 H 6.405522 5.827187 4.566205 4.426813 6.544569 21 22 23 24 25 21 H 0.000000 22 H 2.478750 0.000000 23 H 4.280628 2.459139 0.000000 24 C 6.429106 5.177134 2.901457 0.000000 25 C 6.158260 4.933904 3.052985 1.398407 0.000000 26 C 7.194075 5.752999 3.983066 2.422391 1.391177 27 C 8.314062 6.661124 4.641629 2.800042 2.411815 28 C 8.518348 6.841456 4.540728 2.422526 2.781239 29 C 7.659451 6.163802 3.746711 1.394946 2.404555 30 H 8.083493 6.625030 4.169627 2.141462 3.384765 31 H 9.497154 7.726124 5.400748 3.401746 3.865090 32 H 9.168458 7.439695 5.551261 3.883790 3.393812 33 H 7.290912 5.940822 4.551247 3.402390 2.147555 34 H 5.349680 4.443559 3.017362 2.157138 1.083843 35 C 6.441158 5.596136 3.622125 3.100148 4.353534 36 C 6.357994 5.220150 3.450652 3.915746 5.075748 37 H 6.887604 5.957163 4.441587 4.942698 6.132074 38 H 7.014982 5.532164 3.590488 3.952916 5.122502 39 H 5.391783 4.227451 2.788184 4.054129 4.990611 40 H 7.444628 6.675315 4.643016 3.594216 4.930827 26 27 28 29 30 26 C 0.000000 27 C 1.392331 0.000000 28 C 2.407908 1.390936 0.000000 29 C 2.777794 2.409193 1.391467 0.000000 30 H 3.862972 3.395091 2.154042 1.085301 0.000000 31 H 3.391649 2.149854 1.083867 2.148461 2.480547 32 H 2.150427 1.083751 2.150245 3.392491 4.292581 33 H 1.084046 2.150604 3.391184 3.861822 4.946961 34 H 2.141464 3.388970 3.864993 3.391500 4.284904 35 C 5.499859 5.683984 4.797354 3.422512 2.932621 36 C 6.116248 6.223188 5.322958 4.083452 3.557134 37 H 7.193017 7.269103 6.302890 5.057441 4.407138 38 H 5.960761 5.854865 4.865741 3.791066 3.191880 39 H 6.071891 6.361229 5.659007 4.476382 4.184552 40 H 5.994036 6.021848 4.993076 3.649685 2.940451 31 32 33 34 35 31 H 0.000000 32 H 2.478957 0.000000 33 H 4.288681 2.477774 0.000000 34 H 4.948837 4.281823 2.461231 0.000000 35 C 5.361169 6.730602 6.453001 4.654819 0.000000 36 C 5.784617 7.209956 7.045688 5.388924 1.510284 37 H 6.683481 8.248419 8.129307 6.409423 2.149163 38 H 5.177039 6.760068 6.923287 5.612390 2.209791 39 H 6.238623 7.345775 6.896782 5.137189 2.169035 40 H 5.414808 7.036530 6.994450 5.328762 1.084856 36 37 38 39 40 36 C 0.000000 37 H 1.094689 0.000000 38 H 1.099685 1.759516 0.000000 39 H 1.094162 1.751286 1.760481 0.000000 40 H 2.235159 2.530238 2.735982 3.117977 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.056363 0.066710 0.768014 2 6 0 -1.774915 0.059192 0.128357 3 6 0 -2.722101 0.884609 0.744108 4 6 0 -4.033582 0.918298 0.284087 5 6 0 -4.414283 0.138129 -0.803077 6 6 0 -3.478466 -0.682412 -1.423451 7 6 0 -2.167882 -0.724724 -0.959834 8 1 0 -1.457428 -1.382037 -1.442552 9 1 0 -3.768706 -1.297989 -2.266698 10 1 0 -5.435872 0.167546 -1.163662 11 1 0 -4.757946 1.557371 0.775323 12 1 0 -2.417610 1.491182 1.587360 13 6 0 0.921361 1.357692 -0.099408 14 6 0 2.317689 1.293731 -0.117110 15 6 0 3.065508 2.327087 -0.673232 16 6 0 2.426680 3.427159 -1.234232 17 6 0 1.036584 3.494543 -1.229667 18 6 0 0.289367 2.470861 -0.658618 19 1 0 -0.791208 2.540660 -0.650509 20 1 0 0.531958 4.346686 -1.669525 21 1 0 3.008762 4.228005 -1.674756 22 1 0 4.147592 2.268426 -0.671103 23 1 0 2.828236 0.433228 0.297769 24 6 0 0.682511 -1.506315 0.068670 25 6 0 1.184803 -1.637095 -1.229845 26 6 0 1.712919 -2.848394 -1.664842 27 6 0 1.747382 -3.943768 -0.806033 28 6 0 1.255626 -3.822168 0.489379 29 6 0 0.731365 -2.608239 0.922631 30 1 0 0.361665 -2.501616 1.937438 31 1 0 1.286304 -4.669672 1.164333 32 1 0 2.162515 -4.885903 -1.144504 33 1 0 2.100824 -2.936917 -2.673231 34 1 0 1.171106 -0.790784 -1.906813 35 6 0 -0.105205 0.352930 2.421036 36 6 0 1.092386 0.715929 3.266592 37 1 0 0.775586 1.292098 4.141812 38 1 0 1.666167 -0.142080 3.645936 39 1 0 1.797612 1.349980 2.720856 40 1 0 -0.970590 -0.071103 2.919252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973227 0.2865531 0.2002208 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.09086 -10.19133 -10.18820 -10.18570 -10.18550 Alpha occ. eigenvalues -- -10.18438 -10.18382 -10.18332 -10.18320 -10.18295 Alpha occ. eigenvalues -- -10.18288 -10.18272 -10.18213 -10.18174 -10.18159 Alpha occ. eigenvalues -- -10.18105 -10.18063 -10.17988 -10.17931 -10.14225 Alpha occ. eigenvalues -- -10.11431 -6.58146 -4.74359 -4.74230 -4.74061 Alpha occ. eigenvalues -- -0.87445 -0.86699 -0.86454 -0.79240 -0.76029 Alpha occ. eigenvalues -- -0.75891 -0.75681 -0.75556 -0.75172 -0.72685 Alpha occ. eigenvalues -- -0.66853 -0.62226 -0.61637 -0.61530 -0.60948 Alpha occ. eigenvalues -- -0.60435 -0.59418 -0.54915 -0.53120 -0.52759 Alpha occ. eigenvalues -- -0.50359 -0.46968 -0.46640 -0.46448 -0.46068 Alpha occ. eigenvalues -- -0.45923 -0.45266 -0.43564 -0.43324 -0.43119 Alpha occ. eigenvalues -- -0.43055 -0.41806 -0.41078 -0.38452 -0.38320 Alpha occ. eigenvalues -- -0.37792 -0.37689 -0.37575 -0.36220 -0.35651 Alpha occ. eigenvalues -- -0.35617 -0.35324 -0.33774 -0.33156 -0.32387 Alpha occ. eigenvalues -- -0.27480 -0.26954 -0.26696 -0.26454 -0.26259 Alpha occ. eigenvalues -- -0.26024 -0.16304 Alpha virt. eigenvalues -- -0.04310 -0.03443 -0.03158 -0.02813 -0.01884 Alpha virt. eigenvalues -- -0.01602 -0.00536 0.00512 0.00671 0.01305 Alpha virt. eigenvalues -- 0.02194 0.02567 0.02750 0.03399 0.03702 Alpha virt. eigenvalues -- 0.03935 0.04365 0.04920 0.05445 0.05570 Alpha virt. eigenvalues -- 0.05743 0.06613 0.06893 0.07256 0.07324 Alpha virt. eigenvalues -- 0.07920 0.08301 0.08419 0.09007 0.09085 Alpha virt. eigenvalues -- 0.09812 0.10220 0.10246 0.10556 0.11010 Alpha virt. eigenvalues -- 0.11108 0.11382 0.11614 0.11847 0.12085 Alpha virt. eigenvalues -- 0.12545 0.12578 0.13199 0.13740 0.13905 Alpha virt. eigenvalues -- 0.14020 0.14327 0.14542 0.15087 0.15324 Alpha virt. eigenvalues -- 0.15400 0.15848 0.16272 0.16427 0.16691 Alpha virt. eigenvalues -- 0.16799 0.16883 0.17208 0.17551 0.17899 Alpha virt. eigenvalues -- 0.18198 0.18462 0.18789 0.18915 0.19251 Alpha virt. eigenvalues -- 0.19544 0.19661 0.20132 0.20438 0.20518 Alpha virt. eigenvalues -- 0.20639 0.21055 0.21096 0.21469 0.21687 Alpha virt. eigenvalues -- 0.21845 0.22051 0.22504 0.22772 0.23079 Alpha virt. eigenvalues -- 0.23310 0.23435 0.23774 0.24520 0.24655 Alpha virt. eigenvalues -- 0.24815 0.25066 0.25218 0.25734 0.25955 Alpha virt. eigenvalues -- 0.26341 0.26564 0.27015 0.27164 0.27452 Alpha virt. eigenvalues -- 0.27599 0.27668 0.27778 0.28288 0.28987 Alpha virt. eigenvalues -- 0.29102 0.29348 0.29510 0.29985 0.30423 Alpha virt. eigenvalues -- 0.30885 0.31222 0.31415 0.31767 0.32155 Alpha virt. eigenvalues -- 0.32632 0.33250 0.33534 0.33638 0.33953 Alpha virt. eigenvalues -- 0.34377 0.35341 0.35732 0.36479 0.37345 Alpha virt. eigenvalues -- 0.37803 0.39084 0.39530 0.40204 0.41033 Alpha virt. eigenvalues -- 0.42514 0.43665 0.44758 0.45789 0.46330 Alpha virt. eigenvalues -- 0.47146 0.48059 0.48991 0.49230 0.49493 Alpha virt. eigenvalues -- 0.50061 0.50660 0.50808 0.51082 0.51366 Alpha virt. eigenvalues -- 0.51620 0.51847 0.51994 0.52827 0.53138 Alpha virt. eigenvalues -- 0.53557 0.54416 0.55206 0.55455 0.55846 Alpha virt. eigenvalues -- 0.56144 0.56784 0.56949 0.57082 0.58374 Alpha virt. eigenvalues -- 0.58627 0.58805 0.59127 0.60003 0.60815 Alpha virt. eigenvalues -- 0.60966 0.61487 0.62508 0.62558 0.62795 Alpha virt. eigenvalues -- 0.63526 0.63809 0.64347 0.64519 0.64622 Alpha virt. eigenvalues -- 0.65157 0.65240 0.65358 0.65635 0.66411 Alpha virt. eigenvalues -- 0.66475 0.67188 0.67453 0.67740 0.68198 Alpha virt. eigenvalues -- 0.68518 0.68625 0.69047 0.69103 0.69809 Alpha virt. eigenvalues -- 0.70165 0.70757 0.71046 0.71542 0.71727 Alpha virt. eigenvalues -- 0.72338 0.72637 0.72889 0.73831 0.74420 Alpha virt. eigenvalues -- 0.74595 0.75178 0.75637 0.75875 0.76401 Alpha virt. eigenvalues -- 0.76789 0.77047 0.77316 0.77621 0.78031 Alpha virt. eigenvalues -- 0.78297 0.78793 0.79123 0.79491 0.79962 Alpha virt. eigenvalues -- 0.79976 0.80617 0.80912 0.81045 0.81670 Alpha virt. eigenvalues -- 0.81832 0.82070 0.82240 0.82491 0.83087 Alpha virt. eigenvalues -- 0.83451 0.83704 0.84002 0.84174 0.84305 Alpha virt. eigenvalues -- 0.85165 0.85565 0.86159 0.87221 0.87665 Alpha virt. eigenvalues -- 0.88475 0.89580 0.90334 0.91806 0.92093 Alpha virt. eigenvalues -- 0.92959 0.93854 0.94685 0.95177 0.95949 Alpha virt. eigenvalues -- 0.96284 0.97396 0.97705 0.98169 0.98831 Alpha virt. eigenvalues -- 0.99483 1.00295 1.00904 1.01675 1.02815 Alpha virt. eigenvalues -- 1.03847 1.05089 1.06193 1.07526 1.08478 Alpha virt. eigenvalues -- 1.08735 1.10219 1.12387 1.13758 1.14457 Alpha virt. eigenvalues -- 1.15302 1.16246 1.16747 1.17545 1.17656 Alpha virt. eigenvalues -- 1.19307 1.19885 1.20219 1.20537 1.22021 Alpha virt. eigenvalues -- 1.22908 1.23181 1.23677 1.24793 1.25388 Alpha virt. eigenvalues -- 1.26036 1.26363 1.26938 1.27712 1.28423 Alpha virt. eigenvalues -- 1.29885 1.30364 1.31689 1.32253 1.33047 Alpha virt. eigenvalues -- 1.33162 1.33832 1.33946 1.34787 1.35301 Alpha virt. eigenvalues -- 1.35577 1.36288 1.36338 1.36817 1.36981 Alpha virt. eigenvalues -- 1.37273 1.37770 1.38094 1.38883 1.39520 Alpha virt. eigenvalues -- 1.40643 1.40884 1.42000 1.43760 1.44494 Alpha virt. eigenvalues -- 1.46068 1.46935 1.48076 1.49435 1.49679 Alpha virt. eigenvalues -- 1.50684 1.52618 1.54663 1.55156 1.55757 Alpha virt. eigenvalues -- 1.56143 1.56970 1.57478 1.57619 1.58469 Alpha virt. eigenvalues -- 1.58944 1.59281 1.60051 1.60987 1.61371 Alpha virt. eigenvalues -- 1.62789 1.63497 1.65465 1.65944 1.66665 Alpha virt. eigenvalues -- 1.67695 1.67865 1.68416 1.69916 1.73329 Alpha virt. eigenvalues -- 1.74110 1.75849 1.77327 1.78812 1.79788 Alpha virt. eigenvalues -- 1.80707 1.80829 1.81866 1.83714 1.86966 Alpha virt. eigenvalues -- 1.89363 1.91497 1.92045 1.93367 1.95876 Alpha virt. eigenvalues -- 1.97809 1.98621 2.00698 2.01541 2.02074 Alpha virt. eigenvalues -- 2.07446 2.08861 2.10864 2.11427 2.14785 Alpha virt. eigenvalues -- 2.15622 2.16801 2.19571 2.21559 2.23570 Alpha virt. eigenvalues -- 2.24570 2.25794 2.26644 2.28408 2.30746 Alpha virt. eigenvalues -- 2.31638 2.32861 2.33745 2.34953 2.36122 Alpha virt. eigenvalues -- 2.36655 2.37349 2.37566 2.38465 2.41548 Alpha virt. eigenvalues -- 2.44054 2.45330 2.48129 2.50484 2.50697 Alpha virt. eigenvalues -- 2.53974 2.55452 2.57590 2.58214 2.61442 Alpha virt. eigenvalues -- 2.63413 2.66485 2.66566 2.66708 2.67106 Alpha virt. eigenvalues -- 2.68233 2.69375 2.69713 2.70192 2.71487 Alpha virt. eigenvalues -- 2.72166 2.73241 2.73903 2.74157 2.75037 Alpha virt. eigenvalues -- 2.75738 2.76299 2.76794 2.77246 2.77768 Alpha virt. eigenvalues -- 2.78285 2.82179 2.83795 2.83898 2.84185 Alpha virt. eigenvalues -- 2.84337 2.84717 2.84864 2.85270 2.85840 Alpha virt. eigenvalues -- 2.87139 2.87454 2.88901 2.90917 2.92185 Alpha virt. eigenvalues -- 2.92369 2.93399 2.93980 2.95383 2.96422 Alpha virt. eigenvalues -- 2.97409 2.98897 2.99423 3.00119 3.02319 Alpha virt. eigenvalues -- 3.03864 3.04948 3.06744 3.10354 3.11092 Alpha virt. eigenvalues -- 3.11456 3.11962 3.12747 3.13058 3.13938 Alpha virt. eigenvalues -- 3.15162 3.16039 3.16564 3.17176 3.18264 Alpha virt. eigenvalues -- 3.19335 3.20077 3.21590 3.22960 3.23183 Alpha virt. eigenvalues -- 3.23592 3.24425 3.25320 3.27397 3.27531 Alpha virt. eigenvalues -- 3.27869 3.28973 3.30032 3.30528 3.30779 Alpha virt. eigenvalues -- 3.31005 3.31442 3.32007 3.32267 3.33174 Alpha virt. eigenvalues -- 3.33929 3.34745 3.34979 3.36589 3.37515 Alpha virt. eigenvalues -- 3.38411 3.39300 3.39465 3.40500 3.41394 Alpha virt. eigenvalues -- 3.42927 3.43247 3.44083 3.44465 3.46086 Alpha virt. eigenvalues -- 3.46919 3.48060 3.49443 3.50222 3.50713 Alpha virt. eigenvalues -- 3.51547 3.51925 3.52056 3.53037 3.54488 Alpha virt. eigenvalues -- 3.55416 3.56251 3.57253 3.57994 3.58276 Alpha virt. eigenvalues -- 3.58513 3.58607 3.59888 3.60200 3.60584 Alpha virt. eigenvalues -- 3.61292 3.61596 3.62321 3.63472 3.63979 Alpha virt. eigenvalues -- 3.64228 3.64830 3.65114 3.67138 3.68648 Alpha virt. eigenvalues -- 3.69285 3.70893 3.71656 3.72651 3.74748 Alpha virt. eigenvalues -- 3.75141 3.75414 3.75575 3.76012 3.76675 Alpha virt. eigenvalues -- 3.77136 3.77578 3.77968 3.78732 3.79482 Alpha virt. eigenvalues -- 3.80034 3.82250 3.83774 3.85431 3.86269 Alpha virt. eigenvalues -- 3.86957 3.87544 3.88219 3.90006 3.90756 Alpha virt. eigenvalues -- 3.91478 3.91760 3.92832 3.93216 3.94477 Alpha virt. eigenvalues -- 3.95199 3.95675 3.96092 3.96562 3.96907 Alpha virt. eigenvalues -- 3.97899 3.98947 3.99045 3.99961 4.01434 Alpha virt. eigenvalues -- 4.04949 4.06178 4.06857 4.13819 4.20139 Alpha virt. eigenvalues -- 4.23216 4.24422 4.28724 4.45238 4.46929 Alpha virt. eigenvalues -- 4.48376 4.49272 4.52706 4.53406 4.53532 Alpha virt. eigenvalues -- 4.63631 4.65239 4.65320 4.79558 4.81580 Alpha virt. eigenvalues -- 4.82226 4.83469 4.83946 4.84410 5.27848 Alpha virt. eigenvalues -- 5.28046 5.28828 7.66082 14.42870 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0.977435 -1.344764 -0.024089 27 C 0.693513 -0.370041 5.782020 -0.302835 0.980932 0.038977 28 C -1.183193 0.977435 -0.302835 7.992956 -2.508134 -0.108299 29 C 1.548364 -1.344764 0.980932 -2.508134 9.349572 0.451525 30 H 0.036037 -0.024089 0.038977 -0.108299 0.451525 0.549607 31 H 0.001490 0.014541 -0.061008 0.403685 -0.036548 -0.003777 32 H 0.001240 -0.046352 0.420800 -0.056373 0.015740 -0.000436 33 H -0.039406 0.409204 -0.068646 0.016743 -0.005576 0.000111 34 H 0.523089 -0.189948 0.037186 -0.031885 0.050031 0.000226 35 C 0.231602 0.027256 0.051465 -0.056665 0.278516 0.027196 36 C -0.079365 -0.016088 -0.016471 0.070842 -0.073437 0.001066 37 H 0.000058 -0.000666 0.000284 -0.000690 0.001234 0.000213 38 H -0.001332 0.006942 -0.004274 -0.005713 -0.019215 -0.001703 39 H 0.004526 -0.001380 0.000855 -0.002174 0.011599 0.000105 40 H 0.005819 0.001574 0.000032 0.001427 0.013778 -0.000337 31 32 33 34 35 36 1 P 0.004739 -0.001770 0.004562 0.027558 -0.018509 -0.402523 2 C 0.000700 0.000375 0.000474 0.005300 0.228832 -0.284486 3 C -0.000189 -0.000020 -0.000204 -0.003027 -0.010223 0.057373 4 C 0.000027 -0.000005 0.000028 0.001109 -0.144674 0.000409 5 C -0.000016 0.000008 -0.000033 -0.001690 0.012938 0.003320 6 C 0.000049 -0.000075 -0.000394 0.007468 -0.003189 -0.008091 7 C -0.000598 -0.000183 -0.001064 -0.018414 0.054268 0.008209 8 H -0.000025 0.000016 -0.000081 -0.002680 -0.003864 0.000445 9 H -0.000000 -0.000000 -0.000001 0.000011 -0.000065 0.000004 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000114 0.000006 11 H -0.000000 -0.000000 -0.000000 -0.000000 0.000204 -0.000052 12 H -0.000000 0.000000 -0.000000 -0.000031 0.024962 0.002915 13 C -0.000326 -0.000038 0.001179 -0.000269 -0.470422 0.312855 14 C 0.000293 0.000207 -0.000816 0.004791 0.189930 -0.059480 15 C 0.000103 -0.000030 -0.000108 -0.000239 0.096282 -0.046713 16 C -0.000001 0.000002 -0.000180 -0.004589 0.021767 0.007144 17 C -0.000000 0.000003 0.000108 0.005389 0.018527 0.007012 18 C -0.000010 0.000044 -0.000044 -0.010780 0.223864 -0.029044 19 H -0.000000 -0.000000 0.000000 -0.000061 -0.007870 0.002936 20 H -0.000000 0.000000 -0.000000 -0.000019 0.000033 -0.000029 21 H 0.000000 -0.000000 0.000000 0.000003 0.000179 -0.000041 22 H -0.000000 0.000000 -0.000001 0.000000 -0.000462 0.000763 23 H -0.000010 -0.000001 0.000001 -0.000754 -0.007468 0.000075 24 C 0.007426 0.002168 0.019066 -0.086071 -0.537846 0.281920 25 C 0.001490 0.001240 -0.039406 0.523089 0.231602 -0.079365 26 C 0.014541 -0.046352 0.409204 -0.189948 0.027256 -0.016088 27 C -0.061008 0.420800 -0.068646 0.037186 0.051465 -0.016471 28 C 0.403685 -0.056373 0.016743 -0.031885 -0.056665 0.070842 29 C -0.036548 0.015740 -0.005576 0.050031 0.278516 -0.073437 30 H -0.003777 -0.000436 0.000111 0.000226 0.027196 0.001066 31 H 0.588142 -0.005771 -0.000391 0.000109 0.000674 -0.000522 32 H -0.005771 0.590023 -0.005492 -0.000471 0.000035 0.000008 33 H -0.000391 -0.005492 0.587920 -0.003468 0.000206 -0.000013 34 H 0.000109 -0.000471 -0.003468 0.562860 0.000413 -0.000396 35 C 0.000674 0.000035 0.000206 0.000413 6.315383 -0.178994 36 C -0.000522 0.000008 -0.000013 -0.000396 -0.178994 6.009039 37 H 0.000000 0.000000 0.000000 0.000004 -0.062517 0.408126 38 H -0.000027 -0.000000 -0.000001 -0.000034 -0.127922 0.489888 39 H 0.000001 -0.000000 0.000000 0.000002 -0.000715 0.359298 40 H 0.000005 0.000000 -0.000000 -0.000024 0.424965 -0.081670 37 38 39 40 1 P 0.037851 -0.056065 -0.011022 -0.046893 2 C 0.006951 -0.002805 0.014837 0.115497 3 C -0.001885 -0.000819 -0.001620 -0.030475 4 C -0.000708 -0.000343 -0.000283 -0.024227 5 C -0.000252 0.000267 -0.000239 -0.003020 6 C 0.000090 -0.000271 0.000389 0.003117 7 C -0.001798 0.003243 -0.001280 -0.004651 8 H 0.000001 0.000002 -0.000002 0.000061 9 H -0.000000 0.000000 -0.000000 -0.000001 10 H -0.000000 0.000000 -0.000000 -0.000001 11 H -0.000000 0.000000 -0.000000 0.000037 12 H -0.000232 0.000204 -0.000186 -0.000150 13 C -0.011711 0.018853 -0.035547 -0.015752 14 C 0.000197 -0.009528 0.018080 0.015295 15 C -0.002640 -0.008601 0.043673 0.004751 16 C -0.000767 0.000714 0.002286 -0.000295 17 C 0.001847 -0.000004 -0.007060 -0.003465 18 C -0.000975 0.001170 0.006840 -0.002820 19 H 0.000007 0.000004 -0.000074 -0.000339 20 H 0.000000 0.000000 -0.000007 -0.000001 21 H -0.000000 -0.000000 0.000004 0.000000 22 H -0.000003 0.000013 -0.000069 -0.000001 23 H 0.000080 0.000850 -0.003179 -0.000283 24 C -0.011276 0.062250 -0.034127 -0.062367 25 C 0.000058 -0.001332 0.004526 0.005819 26 C -0.000666 0.006942 -0.001380 0.001574 27 C 0.000284 -0.004274 0.000855 0.000032 28 C -0.000690 -0.005713 -0.002174 0.001427 29 C 0.001234 -0.019215 0.011599 0.013778 30 H 0.000213 -0.001703 0.000105 -0.000337 31 H 0.000000 -0.000027 0.000001 0.000005 32 H 0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000001 0.000000 -0.000000 34 H 0.000004 -0.000034 0.000002 -0.000024 35 C -0.062517 -0.127922 -0.000715 0.424965 36 C 0.408126 0.489888 0.359298 -0.081670 37 H 0.603735 -0.049552 -0.022756 -0.008009 38 H -0.049552 0.641231 -0.045680 -0.001828 39 H -0.022756 -0.045680 0.571406 0.006921 40 H -0.008009 -0.001828 0.006921 0.597846 Mulliken charges: 1 1 P 1.580751 2 C 0.179854 3 C -0.161336 4 C -0.318369 5 C -0.033895 6 C -0.183479 7 C -0.298998 8 H 0.136386 9 H 0.086465 10 H 0.087287 11 H 0.087960 12 H 0.142893 13 C 1.100313 14 C -0.562630 15 C -0.318081 16 C -0.082810 17 C -0.297354 18 C -0.544892 19 H 0.132491 20 H 0.085720 21 H 0.086126 22 H 0.086583 23 H 0.127155 24 C 0.928692 25 C -0.511239 26 C -0.276740 27 C -0.072093 28 C -0.384529 29 C -0.431025 30 H 0.136136 31 H 0.087237 32 H 0.086349 33 H 0.086314 34 H 0.129302 35 C -0.598207 36 C -0.746241 37 H 0.115758 38 H 0.110087 39 H 0.126575 40 H 0.095484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.580751 2 C 0.179854 3 C -0.018443 4 C -0.230409 5 C 0.053392 6 C -0.097014 7 C -0.162612 13 C 1.100313 14 C -0.435475 15 C -0.231499 16 C 0.003316 17 C -0.211634 18 C -0.412401 24 C 0.928692 25 C -0.381937 26 C -0.190426 27 C 0.014256 28 C -0.297292 29 C -0.294890 35 C -0.502723 36 C -0.393821 Electronic spatial extent (au): = 6216.9411 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2294 Y= -0.4291 Z= -2.6381 Tot= 2.6826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.4395 YY= -123.9336 ZZ= -135.3629 XY= -2.3497 XZ= -1.4483 YZ= -2.0968 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4725 YY= 2.9784 ZZ= -8.4509 XY= -2.3497 XZ= -1.4483 YZ= -2.0968 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.4181 YYY= -11.5816 ZZZ= -18.4344 XYY= 23.0339 XXY= 20.9633 XXZ= -18.5885 XZZ= -5.1441 YZZ= -14.7785 YYZ= -18.2933 XYZ= -10.0389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3431.9274 YYYY= -3315.0773 ZZZZ= -1602.6230 XXXY= 12.5192 XXXZ= 24.6064 YYYX= -66.0440 YYYZ= -95.3564 ZZZX= -20.0079 ZZZY= 16.4830 XXYY= -1173.1627 XXZZ= -873.8666 YYZZ= -818.6041 XXYZ= 28.4707 YYXZ= -55.1865 ZZXY= -7.9845 N-N= 1.713708630375D+03 E-N=-6.033536746553D+03 KE= 1.111109446778D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-311+G(2d,p)\C20H19P1\ANZOVINO\24-S ep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C20H19P triethylphosphoniu m ylide\\0,1\P,0.0291483957,-0.1746079944,0.01166791\C,-0.125307783,-0 .0634940116,1.835518801\C,1.004445713,-0.3202149909,2.6199778736\C,0.9 346342123,-0.2361905327,4.0059080934\C,-0.2595716917,0.116268507,4.626 5266691\C,-1.3864532619,0.376756805,3.8543952842\C,-1.3217801738,0.284 8850383,2.4681276401\H,-2.2122797773,0.4730791151,1.8838192239\H,-2.32 20127691,0.645538862,4.3305526141\H,-0.3125213662,0.1852729938,5.70678 8356\H,1.8161429213,-0.4444913961,4.6008745539\H,1.9308642746,-0.59067 65146,2.1297564516\C,0.5232616649,1.4589110305,-0.6683831363\C,0.29973 45138,1.7605505978,-2.0149281409\C,0.7739839864,2.949317517,-2.5610510 817\C,1.4607310273,3.858295528,-1.764105719\C,1.6792874756,3.570510623 ,-0.420104004\C,1.2211024308,2.3752617887,0.1219301463\H,1.4079767255, 2.1575158658,1.1660784486\H,2.2095205343,4.2766093038,0.208026762\H,1. 8228255912,4.78780543,-2.1873470032\H,0.6017543266,3.165357292,-3.6089 132008\H,-0.2516529909,1.0712201228,-2.6426574353\C,-1.7447854619,-0.3 116869466,-0.5746694658\C,-2.6137836033,0.7726280418,-0.7316623686\C,- 3.9191027141,0.5746796399,-1.1702177887\C,-4.3713440913,-0.7100118489, -1.4594076296\C,-3.5128861032,-1.7944713616,-1.3120991029\C,-2.2067618 314,-1.592783089,-0.8767351058\H,-1.5265773152,-2.4324698847,-0.775971 1834\H,-3.8575826904,-2.7959246162,-1.5424111228\H,-5.3871835425,-0.86 28553984,-1.8046988346\H,-4.5828296209,1.423423254,-1.2896199104\H,-2. 2731241308,1.7789612149,-0.5172795728\C,1.1672097635,-1.3523545734,-0. 3551034659\C,1.7891597025,-1.5526576347,-1.7167257931\H,2.7790173777,- 2.0091237047,-1.6159088022\H,1.2133559182,-2.1975241201,-2.3963611959\ H,1.9412069014,-0.6024444618,-2.2374628665\H,1.1828876484,-2.185599975 1,0.3394247938\\Version=ES64L-G16RevC.01\State=1-A\HF=-1115.1114745\RM SD=7.391e-09\RMSF=1.580e-06\Dipole=-0.6915735,0.717551,0.3474809\Quadr upole=-1.1822337,-1.8095865,2.9918202,3.7486128,3.6317642,-1.7478319\P G=C01 [X(C20H19P1)]\\@ The archive entry for this job was punched. MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 1 days 8 hours 21 minutes 56.4 seconds. Elapsed time: 0 days 2 hours 2 minutes 4.5 seconds. File lengths (MBytes): RWF= 311 Int= 0 D2E= 0 Chk= 41 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 13:34:35 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.chk" --------------------------------- C20H19P triethylphosphonium ylide --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,0.0291483957,-0.1746079944,0.01166791 C,0,-0.125307783,-0.0634940116,1.835518801 C,0,1.004445713,-0.3202149909,2.6199778736 C,0,0.9346342123,-0.2361905327,4.0059080934 C,0,-0.2595716917,0.116268507,4.6265266691 C,0,-1.3864532619,0.376756805,3.8543952842 C,0,-1.3217801738,0.2848850383,2.4681276401 H,0,-2.2122797773,0.4730791151,1.8838192239 H,0,-2.3220127691,0.645538862,4.3305526141 H,0,-0.3125213662,0.1852729938,5.706788356 H,0,1.8161429213,-0.4444913961,4.6008745539 H,0,1.9308642746,-0.5906765146,2.1297564516 C,0,0.5232616649,1.4589110305,-0.6683831363 C,0,0.2997345138,1.7605505978,-2.0149281409 C,0,0.7739839864,2.949317517,-2.5610510817 C,0,1.4607310273,3.858295528,-1.764105719 C,0,1.6792874756,3.570510623,-0.420104004 C,0,1.2211024308,2.3752617887,0.1219301463 H,0,1.4079767255,2.1575158658,1.1660784486 H,0,2.2095205343,4.2766093038,0.208026762 H,0,1.8228255912,4.78780543,-2.1873470032 H,0,0.6017543266,3.165357292,-3.6089132008 H,0,-0.2516529909,1.0712201228,-2.6426574353 C,0,-1.7447854619,-0.3116869466,-0.5746694658 C,0,-2.6137836033,0.7726280418,-0.7316623686 C,0,-3.9191027141,0.5746796399,-1.1702177887 C,0,-4.3713440913,-0.7100118489,-1.4594076296 C,0,-3.5128861032,-1.7944713616,-1.3120991029 C,0,-2.2067618314,-1.592783089,-0.8767351058 H,0,-1.5265773152,-2.4324698847,-0.7759711834 H,0,-3.8575826904,-2.7959246162,-1.5424111228 H,0,-5.3871835425,-0.8628553984,-1.8046988346 H,0,-4.5828296209,1.423423254,-1.2896199104 H,0,-2.2731241308,1.7789612149,-0.5172795728 C,0,1.1672097635,-1.3523545734,-0.3551034659 C,0,1.7891597025,-1.5526576347,-1.7167257931 H,0,2.7790173777,-2.0091237047,-1.6159088022 H,0,1.2133559182,-2.1975241201,-2.3963611959 H,0,1.9412069014,-0.6024444618,-2.2374628665 H,0,1.1828876484,-2.1855999751,0.3394247938 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8337 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.8371 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.8733 calculate D2E/DX2 analytically ! ! R4 R(1,35) 1.6783 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3992 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3975 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3902 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0825 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3912 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0837 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3906 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0838 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3908 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0836 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3979 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.3969 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3915 calculate D2E/DX2 analytically ! ! R19 R(14,23) 1.0832 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3903 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0837 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3917 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.0836 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3901 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0836 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.0829 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.3984 calculate D2E/DX2 analytically ! ! R28 R(24,29) 1.3949 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3912 calculate D2E/DX2 analytically ! ! R30 R(25,34) 1.0838 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.3923 calculate D2E/DX2 analytically ! ! R32 R(26,33) 1.084 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.3909 calculate D2E/DX2 analytically ! ! R34 R(27,32) 1.0838 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.3915 calculate D2E/DX2 analytically ! ! R36 R(28,31) 1.0839 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.0853 calculate D2E/DX2 analytically ! ! R38 R(35,36) 1.5103 calculate D2E/DX2 analytically ! ! R39 R(35,40) 1.0849 calculate D2E/DX2 analytically ! ! R40 R(36,37) 1.0947 calculate D2E/DX2 analytically ! ! R41 R(36,38) 1.0997 calculate D2E/DX2 analytically ! ! R42 R(36,39) 1.0942 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.6912 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 103.649 calculate D2E/DX2 analytically ! ! A3 A(2,1,35) 108.481 calculate D2E/DX2 analytically ! ! A4 A(13,1,24) 101.7646 calculate D2E/DX2 analytically ! ! A5 A(13,1,35) 111.1427 calculate D2E/DX2 analytically ! ! A6 A(24,1,35) 121.4907 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5882 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.5091 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.8968 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.484 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 118.8808 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 120.6342 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2073 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.6597 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1329 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6922 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.1803 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.1273 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2227 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1385 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.6372 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.4946 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.2457 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.2545 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 120.36 calculate D2E/DX2 analytically ! ! A26 A(1,13,18) 120.546 calculate D2E/DX2 analytically ! ! A27 A(14,13,18) 118.9021 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 120.5233 calculate D2E/DX2 analytically ! ! A29 A(13,14,23) 120.1533 calculate D2E/DX2 analytically ! ! A30 A(15,14,23) 119.3223 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 120.1264 calculate D2E/DX2 analytically ! ! A32 A(14,15,22) 119.7119 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 120.1611 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 119.731 calculate D2E/DX2 analytically ! ! A35 A(15,16,21) 120.1311 calculate D2E/DX2 analytically ! ! A36 A(17,16,21) 120.1379 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 120.1715 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.1239 calculate D2E/DX2 analytically ! ! A39 A(18,17,20) 119.7045 calculate D2E/DX2 analytically ! ! A40 A(13,18,17) 120.5376 calculate D2E/DX2 analytically ! ! A41 A(13,18,19) 119.9899 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 119.4725 calculate D2E/DX2 analytically ! ! A43 A(1,24,25) 124.5304 calculate D2E/DX2 analytically ! ! A44 A(1,24,29) 116.6527 calculate D2E/DX2 analytically ! ! A45 A(25,24,29) 118.8159 calculate D2E/DX2 analytically ! ! A46 A(24,25,26) 120.5393 calculate D2E/DX2 analytically ! ! A47 A(24,25,34) 120.1602 calculate D2E/DX2 analytically ! ! A48 A(26,25,34) 119.2996 calculate D2E/DX2 analytically ! ! A49 A(25,26,27) 120.1011 calculate D2E/DX2 analytically ! ! A50 A(25,26,33) 119.8546 calculate D2E/DX2 analytically ! ! A51 A(27,26,33) 120.044 calculate D2E/DX2 analytically ! ! A52 A(26,27,28) 119.7967 calculate D2E/DX2 analytically ! ! A53 A(26,27,32) 120.0503 calculate D2E/DX2 analytically ! ! A54 A(28,27,32) 120.1517 calculate D2E/DX2 analytically ! ! A55 A(27,28,29) 119.9638 calculate D2E/DX2 analytically ! ! A56 A(27,28,31) 120.1057 calculate D2E/DX2 analytically ! ! A57 A(29,28,31) 119.9292 calculate D2E/DX2 analytically ! ! A58 A(24,29,28) 120.7795 calculate D2E/DX2 analytically ! ! A59 A(24,29,30) 118.8738 calculate D2E/DX2 analytically ! ! A60 A(28,29,30) 120.344 calculate D2E/DX2 analytically ! ! A61 A(1,35,36) 124.7039 calculate D2E/DX2 analytically ! ! A62 A(1,35,40) 114.1343 calculate D2E/DX2 analytically ! ! A63 A(36,35,40) 117.9933 calculate D2E/DX2 analytically ! ! A64 A(35,36,37) 110.1601 calculate D2E/DX2 analytically ! ! A65 A(35,36,38) 114.7929 calculate D2E/DX2 analytically ! ! A66 A(35,36,39) 111.785 calculate D2E/DX2 analytically ! ! A67 A(37,36,38) 106.6103 calculate D2E/DX2 analytically ! ! A68 A(37,36,39) 106.2781 calculate D2E/DX2 analytically ! ! A69 A(38,36,39) 106.7317 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -89.4652 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 89.6453 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) 162.4904 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,7) -18.399 calculate D2E/DX2 analytically ! ! D5 D(35,1,2,3) 32.1046 calculate D2E/DX2 analytically ! ! D6 D(35,1,2,7) -148.7848 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -159.5508 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) 25.5385 calculate D2E/DX2 analytically ! ! D9 D(24,1,13,14) -50.2491 calculate D2E/DX2 analytically ! ! D10 D(24,1,13,18) 134.8402 calculate D2E/DX2 analytically ! ! D11 D(35,1,13,14) 80.4904 calculate D2E/DX2 analytically ! ! D12 D(35,1,13,18) -94.4204 calculate D2E/DX2 analytically ! ! D13 D(2,1,24,25) 81.2759 calculate D2E/DX2 analytically ! ! D14 D(2,1,24,29) -99.0942 calculate D2E/DX2 analytically ! ! D15 D(13,1,24,25) -32.6 calculate D2E/DX2 analytically ! ! D16 D(13,1,24,29) 147.0299 calculate D2E/DX2 analytically ! ! D17 D(35,1,24,25) -156.6312 calculate D2E/DX2 analytically ! ! D18 D(35,1,24,29) 22.9988 calculate D2E/DX2 analytically ! ! D19 D(2,1,35,36) -166.7493 calculate D2E/DX2 analytically ! ! D20 D(2,1,35,40) 33.876 calculate D2E/DX2 analytically ! ! D21 D(13,1,35,36) -46.0744 calculate D2E/DX2 analytically ! ! D22 D(13,1,35,40) 154.5509 calculate D2E/DX2 analytically ! ! D23 D(24,1,35,36) 73.4809 calculate D2E/DX2 analytically ! ! D24 D(24,1,35,40) -85.8938 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 179.4583 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,12) -0.8972 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) 0.315 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,12) 179.9595 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) -178.9988 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,8) 1.836 calculate D2E/DX2 analytically ! ! D31 D(3,2,7,6) 0.1091 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,8) -179.0561 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -0.562 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,11) 179.5779 calculate D2E/DX2 analytically ! ! D35 D(12,3,4,5) 179.7998 calculate D2E/DX2 analytically ! ! D36 D(12,3,4,11) -0.0603 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 0.3795 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,10) -179.7695 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,6) -179.761 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,10) 0.0899 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) 0.0439 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,9) 179.5985 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,7) -179.8071 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,9) -0.2525 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,2) -0.2888 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) 178.8846 calculate D2E/DX2 analytically ! ! D47 D(9,6,7,2) -179.8456 calculate D2E/DX2 analytically ! ! D48 D(9,6,7,8) -0.6722 calculate D2E/DX2 analytically ! ! D49 D(1,13,14,15) -174.4902 calculate D2E/DX2 analytically ! ! D50 D(1,13,14,23) 5.9054 calculate D2E/DX2 analytically ! ! D51 D(18,13,14,15) 0.5034 calculate D2E/DX2 analytically ! ! D52 D(18,13,14,23) -179.1009 calculate D2E/DX2 analytically ! ! D53 D(1,13,18,17) 175.3281 calculate D2E/DX2 analytically ! ! D54 D(1,13,18,19) -4.7437 calculate D2E/DX2 analytically ! ! D55 D(14,13,18,17) 0.3441 calculate D2E/DX2 analytically ! ! D56 D(14,13,18,19) -179.7278 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) -0.8826 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,22) 179.3939 calculate D2E/DX2 analytically ! ! D59 D(23,14,15,16) 178.725 calculate D2E/DX2 analytically ! ! D60 D(23,14,15,22) -0.9984 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) 0.4082 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,21) -179.4865 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,17) -179.8695 calculate D2E/DX2 analytically ! ! D64 D(22,15,16,21) 0.2357 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,18) 0.4363 calculate D2E/DX2 analytically ! ! D66 D(15,16,17,20) -179.6986 calculate D2E/DX2 analytically ! ! D67 D(21,16,17,18) -179.669 calculate D2E/DX2 analytically ! ! D68 D(21,16,17,20) 0.1962 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,13) -0.816 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) 179.2555 calculate D2E/DX2 analytically ! ! D71 D(20,17,18,13) 179.3182 calculate D2E/DX2 analytically ! ! D72 D(20,17,18,19) -0.6103 calculate D2E/DX2 analytically ! ! D73 D(1,24,25,26) -179.8248 calculate D2E/DX2 analytically ! ! D74 D(1,24,25,34) 0.5242 calculate D2E/DX2 analytically ! ! D75 D(29,24,25,26) 0.5527 calculate D2E/DX2 analytically ! ! D76 D(29,24,25,34) -179.0983 calculate D2E/DX2 analytically ! ! D77 D(1,24,29,28) 179.6177 calculate D2E/DX2 analytically ! ! D78 D(1,24,29,30) -0.972 calculate D2E/DX2 analytically ! ! D79 D(25,24,29,28) -0.7303 calculate D2E/DX2 analytically ! ! D80 D(25,24,29,30) 178.68 calculate D2E/DX2 analytically ! ! D81 D(24,25,26,27) -0.1026 calculate D2E/DX2 analytically ! ! D82 D(24,25,26,33) -179.8975 calculate D2E/DX2 analytically ! ! D83 D(34,25,26,27) 179.5514 calculate D2E/DX2 analytically ! ! D84 D(34,25,26,33) -0.2435 calculate D2E/DX2 analytically ! ! D85 D(25,26,27,28) -0.1812 calculate D2E/DX2 analytically ! ! D86 D(25,26,27,32) -179.761 calculate D2E/DX2 analytically ! ! D87 D(33,26,27,28) 179.6133 calculate D2E/DX2 analytically ! ! D88 D(33,26,27,32) 0.0335 calculate D2E/DX2 analytically ! ! D89 D(26,27,28,29) 0.0065 calculate D2E/DX2 analytically ! ! D90 D(26,27,28,31) -179.574 calculate D2E/DX2 analytically ! ! D91 D(32,27,28,29) 179.5859 calculate D2E/DX2 analytically ! ! D92 D(32,27,28,31) 0.0054 calculate D2E/DX2 analytically ! ! D93 D(27,28,29,24) 0.4563 calculate D2E/DX2 analytically ! ! D94 D(27,28,29,30) -178.9453 calculate D2E/DX2 analytically ! ! D95 D(31,28,29,24) -179.9625 calculate D2E/DX2 analytically ! ! D96 D(31,28,29,30) 0.6359 calculate D2E/DX2 analytically ! ! D97 D(1,35,36,37) 153.2958 calculate D2E/DX2 analytically ! ! D98 D(1,35,36,38) -86.3715 calculate D2E/DX2 analytically ! ! D99 D(1,35,36,39) 35.3723 calculate D2E/DX2 analytically ! ! D100 D(40,35,36,37) -48.0539 calculate D2E/DX2 analytically ! ! D101 D(40,35,36,38) 72.2789 calculate D2E/DX2 analytically ! ! D102 D(40,35,36,39) -165.9774 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.029148 -0.174608 0.011668 2 6 0 -0.125308 -0.063494 1.835519 3 6 0 1.004446 -0.320215 2.619978 4 6 0 0.934634 -0.236191 4.005908 5 6 0 -0.259572 0.116269 4.626527 6 6 0 -1.386453 0.376757 3.854395 7 6 0 -1.321780 0.284885 2.468128 8 1 0 -2.212280 0.473079 1.883819 9 1 0 -2.322013 0.645539 4.330553 10 1 0 -0.312521 0.185273 5.706788 11 1 0 1.816143 -0.444491 4.600875 12 1 0 1.930864 -0.590677 2.129756 13 6 0 0.523262 1.458911 -0.668383 14 6 0 0.299735 1.760551 -2.014928 15 6 0 0.773984 2.949318 -2.561051 16 6 0 1.460731 3.858296 -1.764106 17 6 0 1.679287 3.570511 -0.420104 18 6 0 1.221102 2.375262 0.121930 19 1 0 1.407977 2.157516 1.166078 20 1 0 2.209521 4.276609 0.208027 21 1 0 1.822826 4.787805 -2.187347 22 1 0 0.601754 3.165357 -3.608913 23 1 0 -0.251653 1.071220 -2.642657 24 6 0 -1.744785 -0.311687 -0.574669 25 6 0 -2.613784 0.772628 -0.731662 26 6 0 -3.919103 0.574680 -1.170218 27 6 0 -4.371344 -0.710012 -1.459408 28 6 0 -3.512886 -1.794471 -1.312099 29 6 0 -2.206762 -1.592783 -0.876735 30 1 0 -1.526577 -2.432470 -0.775971 31 1 0 -3.857583 -2.795925 -1.542411 32 1 0 -5.387184 -0.862855 -1.804699 33 1 0 -4.582830 1.423423 -1.289620 34 1 0 -2.273124 1.778961 -0.517280 35 6 0 1.167210 -1.352355 -0.355103 36 6 0 1.789160 -1.552658 -1.716726 37 1 0 2.779017 -2.009124 -1.615909 38 1 0 1.213356 -2.197524 -2.396361 39 1 0 1.941207 -0.602444 -2.237463 40 1 0 1.182888 -2.185600 0.339425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833749 0.000000 3 C 2.788492 1.399151 0.000000 4 C 4.096053 2.421547 1.390229 0.000000 5 C 4.633022 2.800012 2.411327 1.391231 0.000000 6 C 4.132128 2.420779 2.779560 2.405433 1.390648 7 C 2.840834 1.397536 2.408429 2.779873 2.411515 8 H 2.991396 2.155388 3.393902 3.861268 3.385680 9 H 4.985315 3.399034 3.863169 3.389482 2.149742 10 H 5.716699 3.883769 3.393865 2.150819 1.083758 11 H 4.932241 3.400233 2.144353 1.083712 2.150279 12 H 2.876793 2.142975 1.082459 2.153620 3.395827 13 C 1.837118 3.001314 3.769635 4.989148 5.518296 14 C 2.815164 4.281792 5.129187 6.374993 6.864795 15 C 4.114921 5.405144 6.130744 7.300563 7.794593 16 C 4.633261 5.554570 6.073577 7.094692 7.602788 17 C 4.115252 4.642240 4.983498 5.885156 6.415563 18 C 2.816868 3.270587 3.681410 4.689033 5.252317 19 H 2.944933 2.780647 2.901002 3.744131 4.349955 20 H 4.960435 5.190053 5.329213 6.034451 6.551946 21 H 5.716510 6.596497 7.062010 8.024078 8.519889 22 H 4.959017 6.371494 7.149158 8.346666 8.823905 23 H 2.945570 4.621429 5.586520 6.878955 7.331646 24 C 1.873346 2.914329 4.214750 5.307229 5.425997 25 C 2.904287 3.671789 5.051671 6.004461 5.889254 26 C 4.188911 4.882069 6.277559 7.142027 6.870557 27 C 4.670659 5.413257 6.759619 7.632011 7.391076 28 C 4.113675 4.937557 6.167734 7.105623 7.035784 29 C 2.792808 3.745330 4.915108 5.962291 6.082623 30 H 2.852823 3.794138 4.732882 5.809266 6.106419 31 H 4.938941 5.727693 6.862502 7.765399 7.712480 32 H 5.754088 6.448062 7.792634 8.609369 8.283221 33 H 5.051475 5.643307 7.038670 7.825557 7.443118 34 H 3.065400 3.680138 4.999139 5.899981 5.768681 35 C 1.678330 2.851419 3.153239 4.507586 5.386019 36 C 2.825598 4.301306 4.576209 5.933956 6.871642 37 H 3.684594 4.912528 4.893287 6.176558 7.260738 38 H 3.360527 4.924928 5.360186 6.701759 7.539503 39 H 2.982885 4.598927 4.954988 6.334588 7.243917 40 H 2.341501 2.907405 2.951682 4.159919 5.075286 6 7 8 9 10 6 C 0.000000 7 C 1.390813 0.000000 8 H 2.138793 1.081584 0.000000 9 H 1.083624 2.144566 2.455257 0.000000 10 H 2.149734 3.393737 4.278669 2.478694 0.000000 11 H 3.389440 3.863568 4.944948 4.287840 2.480093 12 H 3.861982 3.385380 4.284589 4.945573 4.293022 13 C 5.027285 3.823639 3.868952 5.809175 6.554655 14 C 6.261555 4.990460 4.813318 6.955712 7.904509 15 C 7.241789 6.064987 5.899695 7.898531 8.785079 16 C 7.196883 6.198664 6.185310 7.859759 8.511743 17 C 6.153875 5.305057 5.481463 6.865464 7.277771 18 C 4.972390 4.042347 4.302402 5.766984 6.191825 19 H 4.266965 3.557197 4.056937 5.119843 5.240983 20 H 6.437071 5.788955 6.068562 7.121424 7.303157 21 H 8.139992 7.199881 7.174492 8.764763 9.384049 22 H 8.211592 6.994822 6.733295 8.827968 9.823395 23 H 6.631873 5.280494 4.968986 7.286512 8.396538 24 C 4.496551 3.129448 2.622704 5.030972 6.461816 25 C 4.763925 3.485086 2.663021 5.072209 6.862539 26 C 5.630295 4.479690 3.500101 5.728367 7.775106 27 C 6.190892 5.071015 4.151919 6.289747 8.284319 28 C 5.994048 4.838882 4.128832 6.261896 7.964076 29 C 5.189951 3.936615 3.447967 5.669146 7.077599 30 H 5.417719 4.236760 3.998361 6.015267 7.095962 31 H 6.730372 5.657394 5.013229 6.978062 8.602668 32 H 7.040442 6.008482 5.046771 7.022239 9.125416 33 H 6.145993 5.104055 4.073497 6.107597 8.289649 34 H 4.675885 3.471307 2.733918 4.978806 6.717353 35 C 5.218324 4.104419 4.445889 6.174271 6.426541 36 C 6.696607 5.528789 5.751439 7.635665 7.908605 37 H 7.277898 6.225622 6.581981 8.272131 8.245901 38 H 7.242782 6.021007 6.098118 8.113767 8.582951 39 H 7.010199 5.794568 5.949216 7.929144 8.295235 40 H 5.051950 4.111938 4.580490 6.019034 6.055236 11 12 13 14 15 11 H 0.000000 12 H 2.478095 0.000000 13 C 5.749744 3.743226 0.000000 14 C 7.136564 5.036592 1.397904 0.000000 15 C 7.993573 5.989458 2.422058 1.391521 0.000000 16 C 7.691116 5.930981 2.799375 2.410676 1.390318 17 C 6.430334 4.886774 2.420101 2.778954 2.406057 18 C 5.325976 3.651290 1.396881 2.406855 2.779900 19 H 4.328379 2.958825 2.153142 3.391841 3.862692 20 H 6.460700 5.240340 3.398674 3.862559 3.389729 21 H 8.570702 6.897617 3.882996 3.393200 2.149363 22 H 9.050213 6.986176 3.400711 2.146040 1.083675 23 H 7.683874 5.504654 2.156051 1.083166 2.141458 24 C 6.283638 4.571888 2.878860 3.247857 4.574283 25 C 7.038578 5.540771 3.211860 3.333369 4.422851 26 C 8.199833 6.816891 4.557226 4.463005 5.440440 27 C 8.665017 7.253563 5.411757 5.313309 6.409268 28 C 8.073677 6.552092 5.223922 5.260059 6.514650 29 C 6.892499 5.211829 4.099912 4.338531 5.687921 30 H 6.635986 4.877434 4.399575 4.738338 6.119046 31 H 8.686792 7.200976 6.169226 6.186116 7.449620 32 H 9.648539 8.313113 6.450983 6.266378 7.284553 33 H 8.895723 7.627381 5.143867 4.947642 5.713173 34 H 6.918190 5.504135 2.818694 2.977061 3.851182 35 C 5.080064 2.708847 2.901039 3.632865 4.850280 36 C 6.414112 3.967482 3.430899 3.644813 4.691615 37 H 6.482561 4.094065 4.244232 4.529515 5.431353 38 H 7.238631 4.856184 4.102640 4.080018 5.168186 39 H 6.841305 4.367247 2.953264 2.885775 3.752617 40 H 4.646765 2.511680 3.838391 4.679214 5.911628 16 17 18 19 20 16 C 0.000000 17 C 1.391735 0.000000 18 C 2.411212 1.390091 0.000000 19 H 3.388423 2.141527 1.082858 0.000000 20 H 2.150576 1.083638 2.144646 2.459856 0.000000 21 H 1.083621 2.150711 3.393405 4.282054 2.479651 22 H 2.149725 3.390241 3.863552 4.946340 4.288219 23 H 3.387020 3.861959 3.393004 4.294284 4.945533 24 C 5.392481 5.178767 4.062196 4.366586 6.107505 25 C 5.214303 5.133778 4.243042 4.657670 6.035326 26 C 6.330675 6.393719 5.597629 6.028385 7.291355 27 C 7.414538 7.484194 6.579894 6.965374 8.423450 28 C 7.542874 7.519132 6.469448 6.780447 8.480256 29 C 6.629645 6.478387 5.337880 5.595012 7.424960 30 H 7.033786 6.814689 5.609836 5.783695 7.741991 31 H 8.521282 8.511639 7.436682 7.720013 9.481272 32 H 8.317743 8.456172 7.607019 8.007644 9.390158 33 H 6.532868 6.676837 6.048479 6.516065 7.517954 34 H 4.451952 4.340582 3.601914 4.065403 5.182511 35 C 5.405767 4.949854 3.758402 3.832904 5.752283 36 C 5.421118 5.285845 4.374002 4.713942 6.153188 37 H 6.015517 5.811340 4.966892 5.194236 6.569742 38 H 6.093759 6.114974 5.220366 5.629851 7.049084 39 H 4.511444 4.559051 3.866784 4.414273 5.464209 40 H 6.405522 5.827187 4.566205 4.426813 6.544569 21 22 23 24 25 21 H 0.000000 22 H 2.478750 0.000000 23 H 4.280628 2.459139 0.000000 24 C 6.429106 5.177134 2.901457 0.000000 25 C 6.158260 4.933904 3.052985 1.398407 0.000000 26 C 7.194075 5.752999 3.983066 2.422391 1.391177 27 C 8.314062 6.661124 4.641629 2.800042 2.411815 28 C 8.518348 6.841456 4.540728 2.422526 2.781239 29 C 7.659451 6.163802 3.746711 1.394946 2.404555 30 H 8.083493 6.625030 4.169627 2.141462 3.384765 31 H 9.497154 7.726124 5.400748 3.401746 3.865090 32 H 9.168458 7.439695 5.551261 3.883790 3.393812 33 H 7.290912 5.940822 4.551247 3.402390 2.147555 34 H 5.349680 4.443559 3.017362 2.157138 1.083843 35 C 6.441158 5.596136 3.622125 3.100148 4.353534 36 C 6.357994 5.220150 3.450652 3.915746 5.075748 37 H 6.887604 5.957163 4.441587 4.942698 6.132074 38 H 7.014982 5.532164 3.590488 3.952916 5.122502 39 H 5.391783 4.227451 2.788184 4.054129 4.990611 40 H 7.444628 6.675315 4.643016 3.594216 4.930827 26 27 28 29 30 26 C 0.000000 27 C 1.392331 0.000000 28 C 2.407908 1.390936 0.000000 29 C 2.777794 2.409193 1.391467 0.000000 30 H 3.862972 3.395091 2.154042 1.085301 0.000000 31 H 3.391649 2.149854 1.083867 2.148461 2.480547 32 H 2.150427 1.083751 2.150245 3.392491 4.292581 33 H 1.084046 2.150604 3.391184 3.861822 4.946961 34 H 2.141464 3.388970 3.864993 3.391500 4.284904 35 C 5.499859 5.683984 4.797354 3.422512 2.932621 36 C 6.116248 6.223188 5.322958 4.083452 3.557134 37 H 7.193017 7.269103 6.302890 5.057441 4.407138 38 H 5.960761 5.854865 4.865741 3.791066 3.191880 39 H 6.071891 6.361229 5.659007 4.476382 4.184552 40 H 5.994036 6.021848 4.993076 3.649685 2.940451 31 32 33 34 35 31 H 0.000000 32 H 2.478957 0.000000 33 H 4.288681 2.477774 0.000000 34 H 4.948837 4.281823 2.461231 0.000000 35 C 5.361169 6.730602 6.453001 4.654819 0.000000 36 C 5.784617 7.209956 7.045688 5.388924 1.510284 37 H 6.683481 8.248419 8.129307 6.409423 2.149163 38 H 5.177039 6.760068 6.923287 5.612390 2.209791 39 H 6.238623 7.345775 6.896782 5.137189 2.169035 40 H 5.414808 7.036530 6.994450 5.328762 1.084856 36 37 38 39 40 36 C 0.000000 37 H 1.094689 0.000000 38 H 1.099685 1.759516 0.000000 39 H 1.094162 1.751286 1.760481 0.000000 40 H 2.235159 2.530238 2.735982 3.117977 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 -0.056363 0.066710 0.768014 2 6 0 -1.774915 0.059192 0.128357 3 6 0 -2.722101 0.884609 0.744108 4 6 0 -4.033582 0.918298 0.284087 5 6 0 -4.414283 0.138129 -0.803077 6 6 0 -3.478466 -0.682412 -1.423451 7 6 0 -2.167882 -0.724724 -0.959834 8 1 0 -1.457428 -1.382037 -1.442552 9 1 0 -3.768706 -1.297989 -2.266698 10 1 0 -5.435872 0.167546 -1.163662 11 1 0 -4.757946 1.557371 0.775323 12 1 0 -2.417610 1.491182 1.587360 13 6 0 0.921361 1.357692 -0.099408 14 6 0 2.317689 1.293731 -0.117110 15 6 0 3.065508 2.327087 -0.673232 16 6 0 2.426680 3.427159 -1.234232 17 6 0 1.036584 3.494543 -1.229667 18 6 0 0.289367 2.470861 -0.658618 19 1 0 -0.791208 2.540660 -0.650509 20 1 0 0.531958 4.346686 -1.669525 21 1 0 3.008762 4.228005 -1.674756 22 1 0 4.147592 2.268426 -0.671103 23 1 0 2.828236 0.433228 0.297769 24 6 0 0.682511 -1.506315 0.068670 25 6 0 1.184803 -1.637095 -1.229845 26 6 0 1.712919 -2.848394 -1.664842 27 6 0 1.747382 -3.943768 -0.806033 28 6 0 1.255626 -3.822168 0.489379 29 6 0 0.731365 -2.608239 0.922631 30 1 0 0.361665 -2.501616 1.937438 31 1 0 1.286304 -4.669672 1.164333 32 1 0 2.162515 -4.885903 -1.144504 33 1 0 2.100824 -2.936917 -2.673231 34 1 0 1.171106 -0.790784 -1.906813 35 6 0 -0.105205 0.352930 2.421036 36 6 0 1.092386 0.715929 3.266592 37 1 0 0.775586 1.292098 4.141812 38 1 0 1.666167 -0.142080 3.645936 39 1 0 1.797612 1.349980 2.720856 40 1 0 -0.970590 -0.071103 2.919252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973227 0.2865531 0.2002208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.7086303752 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.22D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.81D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409572/Gau-82635.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) = -1115.11147453 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 684 NBasis= 689 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 684 NOA= 77 NOB= 77 NVA= 607 NVB= 607 **** Warning!!: The largest alpha MO coefficient is 0.12181234D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 41 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=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.67D-14 1.00D-09 XBig12= 3.14D+02 5.75D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.67D-14 1.00D-09 XBig12= 7.44D+01 1.30D+00. 120 vectors produced by pass 2 Test12= 4.67D-14 1.00D-09 XBig12= 6.99D-01 7.95D-02. 120 vectors produced by pass 3 Test12= 4.67D-14 1.00D-09 XBig12= 2.82D-03 4.07D-03. 120 vectors produced by pass 4 Test12= 4.67D-14 1.00D-09 XBig12= 7.17D-06 2.41D-04. 115 vectors produced by pass 5 Test12= 4.67D-14 1.00D-09 XBig12= 1.21D-08 7.63D-06. 36 vectors produced by pass 6 Test12= 4.67D-14 1.00D-09 XBig12= 1.62D-11 3.52D-07. 3 vectors produced by pass 7 Test12= 4.67D-14 1.00D-09 XBig12= 2.40D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 754 with 123 vectors. Isotropic polarizability for W= 0.000000 264.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.09086 -10.19133 -10.18820 -10.18570 -10.18550 Alpha occ. eigenvalues -- -10.18438 -10.18382 -10.18332 -10.18320 -10.18295 Alpha occ. eigenvalues -- -10.18288 -10.18272 -10.18213 -10.18174 -10.18159 Alpha occ. eigenvalues -- -10.18105 -10.18063 -10.17988 -10.17931 -10.14225 Alpha occ. eigenvalues -- -10.11431 -6.58146 -4.74359 -4.74230 -4.74061 Alpha occ. eigenvalues -- -0.87445 -0.86699 -0.86454 -0.79240 -0.76029 Alpha occ. eigenvalues -- -0.75891 -0.75681 -0.75556 -0.75172 -0.72685 Alpha occ. eigenvalues -- -0.66853 -0.62226 -0.61637 -0.61530 -0.60948 Alpha occ. eigenvalues -- -0.60435 -0.59418 -0.54915 -0.53120 -0.52759 Alpha occ. eigenvalues -- -0.50359 -0.46968 -0.46640 -0.46448 -0.46068 Alpha occ. eigenvalues -- -0.45923 -0.45266 -0.43564 -0.43324 -0.43119 Alpha occ. eigenvalues -- -0.43055 -0.41806 -0.41078 -0.38452 -0.38320 Alpha occ. eigenvalues -- -0.37792 -0.37689 -0.37575 -0.36220 -0.35651 Alpha occ. eigenvalues -- -0.35617 -0.35324 -0.33774 -0.33156 -0.32387 Alpha occ. eigenvalues -- -0.27480 -0.26954 -0.26696 -0.26454 -0.26259 Alpha occ. eigenvalues -- -0.26024 -0.16304 Alpha virt. eigenvalues -- -0.04310 -0.03443 -0.03158 -0.02813 -0.01884 Alpha virt. eigenvalues -- -0.01602 -0.00536 0.00512 0.00671 0.01305 Alpha virt. eigenvalues -- 0.02194 0.02567 0.02750 0.03399 0.03702 Alpha virt. eigenvalues -- 0.03935 0.04365 0.04920 0.05445 0.05570 Alpha virt. eigenvalues -- 0.05743 0.06613 0.06893 0.07256 0.07324 Alpha virt. eigenvalues -- 0.07920 0.08301 0.08419 0.09007 0.09085 Alpha virt. eigenvalues -- 0.09812 0.10220 0.10246 0.10556 0.11010 Alpha virt. eigenvalues -- 0.11108 0.11382 0.11614 0.11847 0.12085 Alpha virt. eigenvalues -- 0.12545 0.12578 0.13199 0.13740 0.13905 Alpha virt. eigenvalues -- 0.14020 0.14327 0.14542 0.15087 0.15324 Alpha virt. eigenvalues -- 0.15400 0.15848 0.16272 0.16427 0.16691 Alpha virt. eigenvalues -- 0.16799 0.16883 0.17208 0.17551 0.17899 Alpha virt. eigenvalues -- 0.18198 0.18462 0.18789 0.18915 0.19251 Alpha virt. eigenvalues -- 0.19544 0.19661 0.20132 0.20438 0.20518 Alpha virt. eigenvalues -- 0.20639 0.21055 0.21096 0.21469 0.21687 Alpha virt. eigenvalues -- 0.21845 0.22051 0.22504 0.22772 0.23079 Alpha virt. eigenvalues -- 0.23310 0.23435 0.23774 0.24520 0.24655 Alpha virt. eigenvalues -- 0.24815 0.25066 0.25218 0.25734 0.25955 Alpha virt. eigenvalues -- 0.26341 0.26564 0.27015 0.27164 0.27452 Alpha virt. eigenvalues -- 0.27599 0.27668 0.27778 0.28288 0.28987 Alpha virt. eigenvalues -- 0.29102 0.29348 0.29510 0.29985 0.30423 Alpha virt. eigenvalues -- 0.30885 0.31222 0.31415 0.31767 0.32155 Alpha virt. eigenvalues -- 0.32632 0.33250 0.33534 0.33638 0.33953 Alpha virt. eigenvalues -- 0.34377 0.35341 0.35732 0.36479 0.37345 Alpha virt. eigenvalues -- 0.37803 0.39084 0.39530 0.40204 0.41033 Alpha virt. eigenvalues -- 0.42514 0.43665 0.44758 0.45789 0.46330 Alpha virt. eigenvalues -- 0.47146 0.48059 0.48991 0.49230 0.49493 Alpha virt. eigenvalues -- 0.50061 0.50660 0.50808 0.51082 0.51366 Alpha virt. eigenvalues -- 0.51620 0.51847 0.51994 0.52827 0.53138 Alpha virt. eigenvalues -- 0.53557 0.54416 0.55206 0.55455 0.55846 Alpha virt. eigenvalues -- 0.56144 0.56784 0.56949 0.57082 0.58374 Alpha virt. eigenvalues -- 0.58627 0.58805 0.59127 0.60003 0.60815 Alpha virt. eigenvalues -- 0.60966 0.61487 0.62508 0.62558 0.62795 Alpha virt. eigenvalues -- 0.63526 0.63809 0.64347 0.64519 0.64622 Alpha virt. eigenvalues -- 0.65157 0.65240 0.65358 0.65635 0.66411 Alpha virt. eigenvalues -- 0.66475 0.67188 0.67453 0.67740 0.68198 Alpha virt. eigenvalues -- 0.68518 0.68625 0.69047 0.69103 0.69809 Alpha virt. eigenvalues -- 0.70165 0.70757 0.71046 0.71542 0.71727 Alpha virt. eigenvalues -- 0.72338 0.72637 0.72889 0.73831 0.74420 Alpha virt. eigenvalues -- 0.74595 0.75178 0.75637 0.75875 0.76401 Alpha virt. eigenvalues -- 0.76789 0.77047 0.77316 0.77621 0.78031 Alpha virt. eigenvalues -- 0.78297 0.78793 0.79123 0.79491 0.79962 Alpha virt. eigenvalues -- 0.79976 0.80617 0.80912 0.81045 0.81670 Alpha virt. eigenvalues -- 0.81832 0.82070 0.82240 0.82491 0.83087 Alpha virt. eigenvalues -- 0.83451 0.83704 0.84002 0.84174 0.84305 Alpha virt. eigenvalues -- 0.85165 0.85565 0.86159 0.87221 0.87665 Alpha virt. eigenvalues -- 0.88475 0.89580 0.90334 0.91806 0.92093 Alpha virt. eigenvalues -- 0.92959 0.93854 0.94685 0.95177 0.95949 Alpha virt. eigenvalues -- 0.96284 0.97396 0.97705 0.98169 0.98831 Alpha virt. eigenvalues -- 0.99483 1.00295 1.00904 1.01675 1.02815 Alpha virt. eigenvalues -- 1.03847 1.05089 1.06193 1.07526 1.08478 Alpha virt. eigenvalues -- 1.08735 1.10219 1.12387 1.13758 1.14457 Alpha virt. eigenvalues -- 1.15302 1.16246 1.16747 1.17545 1.17656 Alpha virt. eigenvalues -- 1.19307 1.19885 1.20219 1.20537 1.22021 Alpha virt. eigenvalues -- 1.22908 1.23181 1.23677 1.24793 1.25388 Alpha virt. eigenvalues -- 1.26036 1.26363 1.26938 1.27712 1.28423 Alpha virt. eigenvalues -- 1.29885 1.30364 1.31689 1.32253 1.33047 Alpha virt. eigenvalues -- 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-0.000754 -0.086071 35 C -0.007870 0.000033 0.000179 -0.000462 -0.007468 -0.537846 36 C 0.002936 -0.000029 -0.000041 0.000763 0.000075 0.281919 37 H 0.000007 0.000000 -0.000000 -0.000003 0.000080 -0.011276 38 H 0.000004 0.000000 -0.000000 0.000013 0.000850 0.062250 39 H -0.000074 -0.000007 0.000004 -0.000069 -0.003179 -0.034127 40 H -0.000339 -0.000001 0.000000 -0.000001 -0.000283 -0.062367 25 26 27 28 29 30 1 P 0.056404 -0.995696 0.165570 -0.409558 0.256716 -0.005674 2 C 0.442242 0.192550 0.031344 -0.065590 0.392340 0.002273 3 C -0.118100 -0.048049 -0.016334 0.051065 -0.101587 -0.007492 4 C -0.054484 -0.049799 0.005822 -0.019521 0.009930 -0.000165 5 C -0.013707 0.044925 -0.006621 0.010783 -0.031110 -0.001146 6 C 0.195235 -0.144637 0.060053 -0.116227 0.158430 -0.000211 7 C -0.191445 0.304019 -0.080900 0.192324 -0.288880 -0.010516 8 H -0.029342 0.053005 -0.007128 0.009176 -0.006576 -0.000230 9 H -0.000127 0.000996 -0.000017 0.000046 0.000147 0.000000 10 H -0.000134 -0.000056 0.000004 -0.000007 0.000024 -0.000000 11 H 0.000164 0.000035 -0.000004 0.000006 -0.000009 -0.000000 12 H 0.001786 0.001519 -0.000309 0.000688 -0.001232 -0.000102 13 C -0.486638 -0.408268 -0.134251 0.218289 -0.249839 -0.000985 14 C 0.172746 0.176440 0.052636 -0.023078 0.141391 0.001632 15 C 0.126797 0.063473 0.026885 -0.003598 0.155400 0.000223 16 C 0.033860 0.038237 0.000035 0.001589 0.012622 -0.000264 17 C -0.025241 0.023161 0.000113 0.005554 -0.057812 0.000107 18 C 0.114130 0.200527 -0.014360 0.038237 -0.046673 -0.000902 19 H -0.008982 -0.003248 0.000028 -0.000710 -0.000991 -0.000007 20 H -0.000103 0.000051 0.000001 -0.000006 -0.000035 -0.000000 21 H 0.000099 -0.000126 0.000007 -0.000005 0.000031 0.000000 22 H -0.001818 -0.000585 -0.000109 -0.000031 -0.000587 -0.000000 23 H -0.002559 -0.013644 -0.001070 -0.007523 0.003277 -0.000227 24 C -1.011622 0.665563 -1.192090 1.295500 -2.627568 -0.078873 25 C 7.951418 -2.381783 0.693513 -1.183192 1.548364 0.036037 26 C -2.381783 9.114505 -0.370041 0.977435 -1.344764 -0.024089 27 C 0.693513 -0.370041 5.782020 -0.302835 0.980932 0.038977 28 C -1.183192 0.977435 -0.302835 7.992956 -2.508134 -0.108299 29 C 1.548364 -1.344764 0.980932 -2.508134 9.349572 0.451525 30 H 0.036037 -0.024089 0.038977 -0.108299 0.451525 0.549607 31 H 0.001490 0.014541 -0.061008 0.403685 -0.036548 -0.003777 32 H 0.001240 -0.046352 0.420800 -0.056373 0.015740 -0.000436 33 H -0.039406 0.409204 -0.068646 0.016743 -0.005576 0.000111 34 H 0.523089 -0.189948 0.037186 -0.031885 0.050031 0.000226 35 C 0.231602 0.027256 0.051465 -0.056665 0.278516 0.027196 36 C -0.079365 -0.016088 -0.016471 0.070842 -0.073437 0.001066 37 H 0.000058 -0.000666 0.000284 -0.000690 0.001234 0.000213 38 H -0.001332 0.006942 -0.004274 -0.005713 -0.019215 -0.001703 39 H 0.004526 -0.001380 0.000855 -0.002174 0.011599 0.000105 40 H 0.005819 0.001574 0.000032 0.001427 0.013778 -0.000337 31 32 33 34 35 36 1 P 0.004739 -0.001770 0.004562 0.027558 -0.018509 -0.402522 2 C 0.000700 0.000375 0.000474 0.005300 0.228832 -0.284486 3 C -0.000189 -0.000020 -0.000204 -0.003027 -0.010223 0.057373 4 C 0.000027 -0.000005 0.000028 0.001109 -0.144674 0.000409 5 C -0.000016 0.000008 -0.000033 -0.001690 0.012938 0.003320 6 C 0.000049 -0.000075 -0.000394 0.007468 -0.003189 -0.008091 7 C -0.000598 -0.000183 -0.001064 -0.018414 0.054268 0.008209 8 H -0.000025 0.000016 -0.000081 -0.002680 -0.003864 0.000445 9 H -0.000000 -0.000000 -0.000001 0.000011 -0.000065 0.000004 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000114 0.000006 11 H -0.000000 -0.000000 -0.000000 -0.000000 0.000204 -0.000052 12 H -0.000000 0.000000 -0.000000 -0.000031 0.024962 0.002915 13 C -0.000326 -0.000038 0.001179 -0.000269 -0.470422 0.312855 14 C 0.000293 0.000207 -0.000816 0.004791 0.189930 -0.059479 15 C 0.000103 -0.000030 -0.000108 -0.000239 0.096281 -0.046713 16 C -0.000001 0.000002 -0.000180 -0.004589 0.021767 0.007144 17 C -0.000000 0.000003 0.000108 0.005389 0.018527 0.007012 18 C -0.000010 0.000044 -0.000044 -0.010780 0.223864 -0.029044 19 H -0.000000 -0.000000 0.000000 -0.000061 -0.007870 0.002936 20 H -0.000000 0.000000 -0.000000 -0.000019 0.000033 -0.000029 21 H 0.000000 -0.000000 0.000000 0.000003 0.000179 -0.000041 22 H -0.000000 0.000000 -0.000001 0.000000 -0.000462 0.000763 23 H -0.000010 -0.000001 0.000001 -0.000754 -0.007468 0.000075 24 C 0.007426 0.002168 0.019066 -0.086071 -0.537846 0.281919 25 C 0.001490 0.001240 -0.039406 0.523089 0.231602 -0.079365 26 C 0.014541 -0.046352 0.409204 -0.189948 0.027256 -0.016088 27 C -0.061008 0.420800 -0.068646 0.037186 0.051465 -0.016471 28 C 0.403685 -0.056373 0.016743 -0.031885 -0.056665 0.070842 29 C -0.036548 0.015740 -0.005576 0.050031 0.278516 -0.073437 30 H -0.003777 -0.000436 0.000111 0.000226 0.027196 0.001066 31 H 0.588141 -0.005771 -0.000391 0.000109 0.000674 -0.000522 32 H -0.005771 0.590023 -0.005492 -0.000471 0.000035 0.000008 33 H -0.000391 -0.005492 0.587920 -0.003468 0.000206 -0.000013 34 H 0.000109 -0.000471 -0.003468 0.562860 0.000413 -0.000396 35 C 0.000674 0.000035 0.000206 0.000413 6.315383 -0.178994 36 C -0.000522 0.000008 -0.000013 -0.000396 -0.178994 6.009038 37 H 0.000000 0.000000 0.000000 0.000004 -0.062517 0.408126 38 H -0.000027 -0.000000 -0.000001 -0.000034 -0.127922 0.489888 39 H 0.000001 -0.000000 0.000000 0.000002 -0.000715 0.359298 40 H 0.000005 0.000000 -0.000000 -0.000024 0.424965 -0.081670 37 38 39 40 1 P 0.037851 -0.056065 -0.011022 -0.046893 2 C 0.006951 -0.002805 0.014837 0.115497 3 C -0.001885 -0.000819 -0.001620 -0.030475 4 C -0.000708 -0.000343 -0.000283 -0.024227 5 C -0.000252 0.000267 -0.000239 -0.003020 6 C 0.000090 -0.000271 0.000389 0.003117 7 C -0.001798 0.003243 -0.001280 -0.004651 8 H 0.000001 0.000002 -0.000002 0.000061 9 H -0.000000 0.000000 -0.000000 -0.000001 10 H -0.000000 0.000000 -0.000000 -0.000001 11 H -0.000000 0.000000 -0.000000 0.000037 12 H -0.000232 0.000204 -0.000186 -0.000150 13 C -0.011711 0.018853 -0.035547 -0.015752 14 C 0.000197 -0.009528 0.018080 0.015295 15 C -0.002640 -0.008601 0.043673 0.004751 16 C -0.000767 0.000714 0.002286 -0.000295 17 C 0.001847 -0.000004 -0.007060 -0.003465 18 C -0.000975 0.001170 0.006840 -0.002820 19 H 0.000007 0.000004 -0.000074 -0.000339 20 H 0.000000 0.000000 -0.000007 -0.000001 21 H -0.000000 -0.000000 0.000004 0.000000 22 H -0.000003 0.000013 -0.000069 -0.000001 23 H 0.000080 0.000850 -0.003179 -0.000283 24 C -0.011276 0.062250 -0.034127 -0.062367 25 C 0.000058 -0.001332 0.004526 0.005819 26 C -0.000666 0.006942 -0.001380 0.001574 27 C 0.000284 -0.004274 0.000855 0.000032 28 C -0.000690 -0.005713 -0.002174 0.001427 29 C 0.001234 -0.019215 0.011599 0.013778 30 H 0.000213 -0.001703 0.000105 -0.000337 31 H 0.000000 -0.000027 0.000001 0.000005 32 H 0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000001 0.000000 -0.000000 34 H 0.000004 -0.000034 0.000002 -0.000024 35 C -0.062517 -0.127922 -0.000715 0.424965 36 C 0.408126 0.489888 0.359298 -0.081670 37 H 0.603735 -0.049552 -0.022756 -0.008009 38 H -0.049552 0.641231 -0.045680 -0.001828 39 H -0.022756 -0.045680 0.571406 0.006921 40 H -0.008009 -0.001828 0.006921 0.597846 Mulliken charges: 1 1 P 1.580751 2 C 0.179854 3 C -0.161337 4 C -0.318369 5 C -0.033894 6 C -0.183479 7 C -0.298998 8 H 0.136386 9 H 0.086465 10 H 0.087287 11 H 0.087960 12 H 0.142893 13 C 1.100313 14 C -0.562630 15 C -0.318082 16 C -0.082810 17 C -0.297354 18 C -0.544892 19 H 0.132491 20 H 0.085720 21 H 0.086126 22 H 0.086583 23 H 0.127155 24 C 0.928692 25 C -0.511239 26 C -0.276739 27 C -0.072093 28 C -0.384530 29 C -0.431026 30 H 0.136136 31 H 0.087238 32 H 0.086349 33 H 0.086314 34 H 0.129302 35 C -0.598207 36 C -0.746241 37 H 0.115758 38 H 0.110087 39 H 0.126575 40 H 0.095484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.580751 2 C 0.179854 3 C -0.018444 4 C -0.230409 5 C 0.053392 6 C -0.097013 7 C -0.162612 13 C 1.100313 14 C -0.435475 15 C -0.231499 16 C 0.003316 17 C -0.211634 18 C -0.412401 24 C 0.928692 25 C -0.381937 26 C -0.190425 27 C 0.014256 28 C -0.297292 29 C -0.294890 35 C -0.502723 36 C -0.393821 APT charges: 1 1 P 1.663367 2 C -0.284013 3 C -0.065359 4 C -0.026234 5 C -0.019005 6 C -0.038933 7 C -0.066063 8 H 0.062018 9 H 0.022319 10 H 0.025681 11 H 0.022113 12 H 0.085080 13 C -0.264815 14 C -0.037164 15 C -0.044181 16 C -0.026788 17 C -0.016475 18 C -0.052944 19 H 0.051792 20 H 0.022588 21 H 0.026665 22 H 0.021946 23 H 0.042604 24 C -0.436341 25 C -0.060172 26 C -0.038380 27 C -0.022992 28 C -0.005828 29 C -0.069966 30 H 0.071313 31 H 0.017549 32 H 0.025501 33 H 0.013979 34 H 0.039965 35 C -0.667971 36 C 0.228431 37 H -0.062861 38 H -0.089111 39 H -0.029347 40 H -0.017967 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.663367 2 C -0.284013 3 C 0.019721 4 C -0.004121 5 C 0.006676 6 C -0.016614 7 C -0.004045 13 C -0.264815 14 C 0.005440 15 C -0.022235 16 C -0.000122 17 C 0.006113 18 C -0.001152 24 C -0.436341 25 C -0.020207 26 C -0.024401 27 C 0.002508 28 C 0.011721 29 C 0.001347 35 C -0.685938 36 C 0.047111 Electronic spatial extent (au): = 6216.9411 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2294 Y= -0.4291 Z= -2.6381 Tot= 2.6826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.4395 YY= -123.9336 ZZ= -135.3628 XY= -2.3497 XZ= -1.4483 YZ= -2.0968 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4725 YY= 2.9784 ZZ= -8.4509 XY= -2.3497 XZ= -1.4483 YZ= -2.0968 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.4183 YYY= -11.5816 ZZZ= -18.4344 XYY= 23.0339 XXY= 20.9633 XXZ= -18.5886 XZZ= -5.1441 YZZ= -14.7785 YYZ= -18.2934 XYZ= -10.0389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3431.9260 YYYY= -3315.0769 ZZZZ= -1602.6228 XXXY= 12.5194 XXXZ= 24.6067 YYYX= -66.0440 YYYZ= -95.3564 ZZZX= -20.0079 ZZZY= 16.4830 XXYY= -1173.1625 XXZZ= -873.8665 YYZZ= -818.6039 XXYZ= 28.4707 YYXZ= -55.1866 ZZXY= -7.9845 N-N= 1.713708630375D+03 E-N=-6.033536760112D+03 KE= 1.111109448802D+03 Exact polarizability: 279.669 -10.406 277.493 -2.097 1.418 235.942 Approx polarizability: 423.065 -28.054 422.020 -12.497 2.928 406.632 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 --- -5.7265 -3.7831 -2.6591 -0.0016 -0.0016 -0.0011 Low frequencies --- 28.5997 31.1818 44.7499 Diagonal vibrational polarizability: 23.3621168 28.3287801 18.7174399 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 -- 28.5762 31.1745 44.7497 Red. masses -- 3.7381 3.8282 4.7245 Frc consts -- 0.0018 0.0022 0.0056 IR Inten -- 0.0256 0.0117 0.1531 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.01 0.02 0.01 0.01 -0.04 -0.04 0.03 2 6 0.00 -0.01 -0.02 0.02 0.01 0.02 -0.03 0.01 0.02 3 6 -0.03 -0.07 0.03 -0.03 -0.13 0.13 -0.02 0.01 0.05 4 6 -0.02 -0.07 0.01 -0.03 -0.14 0.12 -0.00 0.10 0.01 5 6 0.01 0.00 -0.05 0.03 0.01 -0.01 -0.00 0.19 -0.05 6 6 0.04 0.07 -0.10 0.08 0.15 -0.12 -0.02 0.19 -0.08 7 6 0.03 0.06 -0.08 0.08 0.15 -0.10 -0.04 0.10 -0.04 8 1 0.05 0.11 -0.12 0.12 0.25 -0.19 -0.05 0.10 -0.06 9 1 0.07 0.12 -0.15 0.13 0.27 -0.22 -0.02 0.26 -0.13 10 1 0.02 0.00 -0.06 0.03 0.01 -0.02 0.01 0.27 -0.09 11 1 -0.04 -0.13 0.05 -0.07 -0.25 0.20 0.01 0.10 0.03 12 1 -0.05 -0.13 0.07 -0.07 -0.23 0.21 -0.01 -0.05 0.09 13 6 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.04 -0.04 0.02 14 6 -0.01 -0.08 -0.18 0.00 0.05 0.03 -0.04 -0.03 0.03 15 6 -0.01 -0.07 -0.16 -0.02 0.06 -0.00 -0.05 -0.05 -0.02 16 6 -0.01 0.03 0.02 -0.05 0.01 -0.06 -0.06 -0.08 -0.08 17 6 -0.01 0.11 0.20 -0.05 -0.04 -0.10 -0.06 -0.10 -0.09 18 6 -0.00 0.10 0.18 -0.03 -0.04 -0.07 -0.05 -0.07 -0.04 19 1 0.00 0.16 0.33 -0.03 -0.08 -0.09 -0.05 -0.08 -0.05 20 1 -0.01 0.19 0.35 -0.07 -0.07 -0.14 -0.06 -0.12 -0.13 21 1 -0.02 0.04 0.04 -0.07 0.01 -0.09 -0.06 -0.10 -0.12 22 1 -0.01 -0.13 -0.30 -0.02 0.09 0.02 -0.05 -0.04 -0.01 23 1 -0.01 -0.15 -0.32 0.02 0.09 0.08 -0.04 -0.01 0.06 24 6 -0.00 -0.01 0.01 0.00 -0.00 0.02 -0.01 -0.02 0.01 25 6 -0.05 -0.06 -0.00 0.09 0.01 0.05 -0.07 -0.02 -0.01 26 6 -0.05 -0.07 0.02 0.07 -0.01 0.06 0.03 0.02 0.00 27 6 -0.01 -0.03 0.06 -0.06 -0.03 0.03 0.19 0.05 0.04 28 6 0.05 0.01 0.08 -0.15 -0.05 -0.01 0.24 0.05 0.06 29 6 0.05 0.02 0.05 -0.11 -0.03 -0.01 0.14 0.01 0.04 30 1 0.09 0.06 0.06 -0.18 -0.04 -0.03 0.18 0.01 0.06 31 1 0.08 0.04 0.11 -0.24 -0.07 -0.03 0.37 0.08 0.09 32 1 -0.01 -0.04 0.09 -0.08 -0.05 0.03 0.27 0.09 0.05 33 1 -0.09 -0.10 0.01 0.14 0.00 0.08 -0.01 0.03 -0.02 34 1 -0.09 -0.09 -0.04 0.19 0.03 0.07 -0.17 -0.04 -0.03 35 6 0.00 0.01 -0.01 0.04 0.01 0.02 -0.02 -0.08 0.03 36 6 0.01 0.05 -0.03 0.06 -0.01 -0.00 -0.01 -0.13 0.03 37 1 0.02 0.12 -0.07 0.07 -0.05 0.03 0.01 -0.17 0.06 38 1 -0.01 0.07 0.02 0.08 -0.01 -0.05 -0.01 -0.15 -0.01 39 1 0.02 0.01 -0.08 0.03 0.03 0.01 -0.01 -0.11 0.05 40 1 0.02 0.00 0.00 0.06 -0.01 0.03 -0.03 -0.07 0.03 4 5 6 A A A Frequencies -- 54.0113 63.8311 68.9527 Red. masses -- 4.4556 4.1243 4.2153 Frc consts -- 0.0077 0.0099 0.0118 IR Inten -- 0.1568 0.2151 0.2926 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 -0.04 0.01 0.04 -0.02 0.08 0.02 -0.01 -0.07 2 6 0.04 -0.01 0.01 0.05 -0.05 0.04 0.00 -0.01 -0.04 3 6 0.08 0.10 -0.07 0.04 -0.03 -0.00 0.02 -0.02 0.00 4 6 0.10 0.17 -0.12 0.06 0.01 -0.07 0.01 -0.01 0.04 5 6 0.07 0.12 -0.07 0.10 0.04 -0.11 -0.02 0.01 0.02 6 6 0.03 -0.00 0.02 0.11 0.01 -0.06 -0.03 0.03 -0.02 7 6 0.01 -0.07 0.06 0.08 -0.03 0.02 -0.02 0.02 -0.05 8 1 -0.02 -0.14 0.12 0.08 -0.05 0.05 -0.03 0.03 -0.08 9 1 0.01 -0.04 0.06 0.14 0.03 -0.08 -0.05 0.05 -0.03 10 1 0.09 0.17 -0.11 0.12 0.08 -0.17 -0.03 0.02 0.05 11 1 0.13 0.26 -0.19 0.06 0.03 -0.11 0.02 -0.03 0.07 12 1 0.10 0.13 -0.10 0.01 -0.05 0.02 0.04 -0.04 0.01 13 6 -0.02 -0.00 -0.01 0.00 -0.01 0.06 0.00 -0.01 -0.07 14 6 -0.02 0.06 -0.07 0.00 0.03 0.06 0.01 0.07 0.06 15 6 -0.09 0.11 -0.07 -0.03 0.03 0.00 0.00 0.14 0.19 16 6 -0.16 0.10 -0.00 -0.07 -0.02 -0.04 -0.01 0.13 0.17 17 6 -0.16 0.05 0.06 -0.07 -0.06 -0.04 -0.01 0.04 0.01 18 6 -0.09 -0.01 0.05 -0.03 -0.05 0.02 -0.01 -0.03 -0.11 19 1 -0.09 -0.05 0.10 -0.04 -0.08 0.02 -0.01 -0.09 -0.22 20 1 -0.22 0.04 0.11 -0.10 -0.09 -0.07 -0.02 0.02 -0.02 21 1 -0.21 0.14 -0.00 -0.09 -0.02 -0.09 -0.01 0.19 0.28 22 1 -0.09 0.16 -0.12 -0.03 0.06 -0.00 0.01 0.21 0.31 23 1 0.03 0.07 -0.12 0.03 0.06 0.09 0.01 0.09 0.08 24 6 0.03 -0.04 0.01 0.04 -0.01 0.05 0.00 -0.03 -0.02 25 6 0.09 -0.04 0.04 -0.10 0.01 -0.01 -0.10 -0.12 -0.05 26 6 0.07 -0.06 0.06 -0.19 -0.00 -0.09 -0.13 -0.15 -0.01 27 6 -0.02 -0.07 0.05 -0.14 -0.02 -0.12 -0.05 -0.09 0.06 28 6 -0.09 -0.07 0.02 0.02 -0.03 -0.06 0.06 0.00 0.10 29 6 -0.06 -0.05 0.01 0.10 -0.02 0.02 0.09 0.03 0.05 30 1 -0.11 -0.05 -0.01 0.21 -0.04 0.06 0.17 0.10 0.07 31 1 -0.17 -0.08 0.01 0.07 -0.05 -0.08 0.13 0.06 0.16 32 1 -0.04 -0.08 0.06 -0.22 -0.03 -0.19 -0.08 -0.11 0.10 33 1 0.12 -0.06 0.08 -0.31 0.00 -0.14 -0.22 -0.22 -0.04 34 1 0.15 -0.04 0.05 -0.14 0.02 0.01 -0.15 -0.16 -0.11 35 6 0.05 -0.05 0.01 0.02 0.01 0.07 0.05 0.01 -0.07 36 6 0.09 -0.14 -0.00 -0.05 0.20 0.08 0.08 0.00 -0.10 37 1 0.13 -0.15 0.02 -0.13 0.26 0.01 0.10 -0.07 -0.06 38 1 0.05 -0.18 -0.04 0.02 0.30 0.18 0.13 0.00 -0.18 39 1 0.11 -0.16 0.00 -0.09 0.22 0.04 0.03 0.06 -0.10 40 1 0.03 -0.01 0.01 0.05 -0.06 0.08 0.06 0.02 -0.05 7 8 9 A A A Frequencies -- 80.0234 113.5719 144.5415 Red. masses -- 3.5477 3.0002 1.2241 Frc consts -- 0.0134 0.0228 0.0151 IR Inten -- 0.5844 0.9261 0.7421 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.05 -0.02 -0.04 0.01 0.04 0.00 -0.00 -0.01 2 6 -0.02 -0.04 0.01 -0.04 -0.02 0.05 0.01 0.00 -0.02 3 6 0.02 -0.00 0.03 -0.07 -0.02 -0.00 0.02 0.00 -0.01 4 6 0.02 0.07 0.03 -0.05 -0.01 -0.09 0.01 0.01 0.01 5 6 -0.02 0.10 0.02 0.01 -0.02 -0.11 -0.01 0.00 0.02 6 6 -0.07 0.06 0.01 0.04 -0.04 -0.04 -0.02 -0.00 0.01 7 6 -0.07 -0.01 0.01 0.01 -0.04 0.04 -0.01 -0.00 -0.02 8 1 -0.09 -0.04 -0.00 0.04 -0.05 0.09 -0.02 -0.00 -0.03 9 1 -0.10 0.09 0.01 0.09 -0.05 -0.05 -0.03 -0.01 0.01 10 1 -0.02 0.16 0.02 0.04 -0.00 -0.18 -0.01 -0.00 0.04 11 1 0.05 0.10 0.04 -0.07 -0.01 -0.14 0.02 0.01 0.02 12 1 0.05 -0.03 0.03 -0.12 -0.01 0.01 0.04 -0.00 -0.01 13 6 -0.02 -0.06 -0.02 -0.05 -0.01 0.01 0.00 0.03 0.04 14 6 -0.02 -0.05 -0.00 -0.05 -0.04 0.03 0.00 0.02 0.03 15 6 -0.02 -0.02 0.05 -0.01 -0.06 0.04 0.00 -0.01 -0.02 16 6 -0.02 -0.01 0.09 0.02 -0.04 0.04 0.00 -0.02 -0.04 17 6 -0.02 -0.02 0.06 0.02 -0.01 0.02 0.00 0.01 -0.00 18 6 -0.02 -0.05 0.01 -0.01 0.00 0.00 0.00 0.03 0.04 19 1 -0.02 -0.05 -0.01 -0.01 0.03 -0.01 0.00 0.04 0.06 20 1 -0.02 -0.00 0.09 0.05 0.00 0.01 0.00 0.00 -0.01 21 1 -0.01 0.02 0.13 0.04 -0.05 0.05 -0.00 -0.04 -0.08 22 1 -0.02 -0.01 0.07 -0.01 -0.09 0.06 -0.00 -0.02 -0.04 23 1 -0.02 -0.06 -0.02 -0.07 -0.06 0.03 -0.00 0.03 0.05 24 6 -0.03 -0.07 -0.03 -0.05 0.02 0.03 0.02 0.01 -0.02 25 6 0.06 -0.02 0.00 -0.04 0.05 0.03 0.02 -0.01 -0.02 26 6 0.14 0.01 0.01 -0.02 0.07 0.01 0.01 -0.03 0.00 27 6 0.12 -0.01 -0.01 0.00 0.06 -0.01 -0.01 -0.02 0.01 28 6 0.01 -0.06 -0.05 -0.01 0.03 -0.01 -0.01 0.01 0.01 29 6 -0.06 -0.09 -0.05 -0.03 0.01 0.01 0.01 0.02 -0.01 30 1 -0.11 -0.13 -0.07 -0.03 -0.02 0.02 0.01 0.04 -0.01 31 1 -0.02 -0.08 -0.07 0.01 0.01 -0.02 -0.02 0.02 0.02 32 1 0.18 0.01 -0.00 0.02 0.07 -0.02 -0.02 -0.03 0.03 33 1 0.22 0.05 0.04 -0.02 0.10 0.01 0.01 -0.05 0.00 34 1 0.08 -0.01 0.02 -0.06 0.06 0.05 0.03 -0.02 -0.03 35 6 0.03 0.03 -0.03 0.09 0.05 0.04 -0.02 -0.05 0.00 36 6 -0.01 0.30 -0.10 0.25 -0.01 -0.14 -0.03 0.02 -0.00 37 1 -0.08 0.36 -0.16 0.37 -0.22 0.04 -0.15 -0.44 0.26 38 1 0.12 0.43 0.00 0.41 -0.03 -0.44 0.32 0.08 -0.39 39 1 -0.11 0.33 -0.18 0.07 0.18 -0.16 -0.32 0.49 0.16 40 1 0.10 -0.04 0.04 0.16 0.04 0.15 0.05 -0.19 -0.00 10 11 12 A A A Frequencies -- 188.7153 190.3140 211.4972 Red. masses -- 3.6333 3.3005 3.9289 Frc consts -- 0.0762 0.0704 0.1035 IR Inten -- 2.6399 1.0381 3.9787 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 0.02 -0.00 -0.00 0.01 0.02 0.02 0.01 2 6 0.04 0.12 -0.07 0.02 0.10 -0.06 -0.01 0.02 0.13 3 6 0.03 0.11 -0.08 -0.00 0.09 -0.07 -0.06 -0.00 0.08 4 6 -0.00 -0.01 -0.00 -0.02 -0.00 -0.03 -0.03 -0.02 -0.02 5 6 -0.02 -0.09 0.06 -0.02 -0.08 0.03 0.06 -0.00 -0.07 6 6 0.02 -0.00 0.00 0.01 -0.02 -0.00 0.10 -0.02 0.02 7 6 0.05 0.11 -0.07 0.03 0.08 -0.05 0.06 -0.01 0.13 8 1 0.07 0.14 -0.09 0.05 0.10 -0.05 0.09 -0.01 0.19 9 1 0.03 -0.04 0.03 0.02 -0.07 0.03 0.17 -0.03 0.01 10 1 -0.05 -0.22 0.15 -0.05 -0.19 0.09 0.10 0.01 -0.16 11 1 -0.02 -0.05 0.02 -0.04 -0.03 -0.03 -0.08 -0.02 -0.08 12 1 0.03 0.15 -0.11 -0.01 0.11 -0.08 -0.13 0.01 0.10 13 6 0.09 -0.10 -0.02 0.04 0.04 0.15 0.01 -0.00 -0.08 14 6 0.10 -0.02 -0.06 0.04 0.06 0.13 0.01 -0.00 -0.08 15 6 0.02 0.05 -0.04 0.00 0.03 0.01 0.02 0.03 -0.02 16 6 -0.06 0.04 0.03 -0.04 -0.04 -0.09 0.03 0.06 0.03 17 6 -0.06 -0.05 0.04 -0.03 -0.04 0.00 0.03 0.04 -0.02 18 6 0.02 -0.12 0.00 0.01 0.01 0.13 0.02 0.01 -0.09 19 1 0.02 -0.19 0.02 0.01 -0.00 0.17 0.02 0.00 -0.11 20 1 -0.12 -0.07 0.08 -0.06 -0.08 -0.05 0.03 0.05 -0.00 21 1 -0.11 0.11 0.08 -0.06 -0.09 -0.22 0.04 0.10 0.11 22 1 0.02 0.12 -0.06 0.00 0.04 -0.03 0.02 0.03 0.00 23 1 0.16 -0.00 -0.09 0.06 0.10 0.17 0.01 -0.01 -0.10 24 6 -0.09 -0.07 0.09 -0.09 -0.02 -0.08 -0.14 -0.04 -0.11 25 6 -0.11 0.01 0.08 -0.08 -0.05 -0.08 -0.14 -0.08 -0.11 26 6 -0.04 0.07 0.01 0.00 -0.05 -0.01 -0.00 -0.05 -0.02 27 6 0.06 0.04 -0.04 0.06 -0.00 0.05 0.12 0.01 0.05 28 6 0.04 -0.06 -0.03 -0.01 0.02 0.02 -0.01 0.01 0.00 29 6 -0.05 -0.12 0.04 -0.08 0.01 -0.05 -0.15 -0.02 -0.09 30 1 -0.06 -0.20 0.04 -0.09 0.05 -0.06 -0.19 -0.01 -0.10 31 1 0.10 -0.09 -0.08 0.02 0.05 0.06 0.03 0.05 0.04 32 1 0.14 0.09 -0.08 0.15 0.01 0.11 0.29 0.06 0.14 33 1 -0.05 0.14 -0.00 0.04 -0.08 0.01 0.05 -0.06 -0.00 34 1 -0.16 0.04 0.13 -0.10 -0.08 -0.12 -0.20 -0.11 -0.15 35 6 -0.05 0.15 -0.01 0.06 -0.14 0.03 0.09 -0.05 0.02 36 6 -0.01 -0.01 0.00 0.07 0.04 -0.06 -0.04 0.02 0.17 37 1 0.00 -0.27 0.17 0.13 0.36 -0.25 -0.23 -0.14 0.21 38 1 0.08 -0.07 -0.26 -0.00 0.11 0.21 0.04 0.06 0.13 39 1 -0.09 0.19 0.12 0.13 -0.20 -0.27 -0.08 0.19 0.32 40 1 -0.09 0.22 -0.01 0.13 -0.22 0.09 0.05 -0.05 -0.05 13 14 15 A A A Frequencies -- 234.6539 240.5026 263.3263 Red. masses -- 5.0164 5.5311 5.0336 Frc consts -- 0.1627 0.1885 0.2056 IR Inten -- 0.2687 0.8554 5.4583 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.02 -0.00 0.02 -0.04 -0.04 -0.01 0.02 -0.03 2 6 -0.07 -0.13 0.02 0.08 -0.12 -0.08 0.08 -0.08 -0.02 3 6 -0.08 -0.15 0.05 0.16 -0.10 -0.02 0.15 -0.07 0.04 4 6 -0.06 -0.02 -0.01 0.15 -0.01 0.05 0.15 -0.01 0.07 5 6 -0.07 0.11 -0.10 0.07 0.04 0.04 0.13 0.04 0.05 6 6 -0.12 -0.00 -0.03 -0.01 -0.02 -0.02 0.07 -0.01 0.01 7 6 -0.14 -0.14 0.04 0.01 -0.11 -0.08 0.07 -0.08 -0.01 8 1 -0.18 -0.20 0.05 -0.04 -0.14 -0.11 0.05 -0.11 -0.01 9 1 -0.13 0.04 -0.06 -0.09 0.02 -0.01 0.02 0.03 0.00 10 1 -0.03 0.27 -0.20 0.06 0.11 0.08 0.14 0.11 0.04 11 1 -0.02 0.01 0.00 0.20 0.01 0.10 0.18 -0.01 0.10 12 1 -0.07 -0.19 0.08 0.25 -0.15 -0.01 0.22 -0.10 0.03 13 6 0.17 0.03 0.07 0.04 -0.07 -0.03 -0.08 0.07 0.05 14 6 0.19 0.14 0.04 0.04 -0.06 -0.06 -0.09 0.04 0.11 15 6 0.11 0.16 -0.06 0.01 -0.01 -0.01 -0.05 -0.04 0.05 16 6 0.04 0.09 -0.13 -0.03 0.00 0.06 -0.00 -0.07 -0.06 17 6 0.04 0.03 -0.02 -0.03 -0.05 0.02 0.00 0.03 -0.00 18 6 0.13 0.02 0.09 0.00 -0.10 -0.03 -0.05 0.10 0.07 19 1 0.13 -0.01 0.15 0.00 -0.14 -0.04 -0.05 0.16 0.09 20 1 -0.04 -0.02 -0.02 -0.05 -0.05 0.04 0.05 0.04 -0.04 21 1 -0.02 0.08 -0.24 -0.05 0.06 0.12 0.03 -0.16 -0.16 22 1 0.12 0.22 -0.10 0.01 0.03 -0.02 -0.05 -0.08 0.07 23 1 0.28 0.20 0.05 0.06 -0.06 -0.09 -0.14 0.03 0.17 24 6 -0.05 -0.05 0.05 -0.09 0.09 0.01 -0.07 -0.03 -0.04 25 6 -0.07 -0.01 0.05 -0.13 0.14 0.01 -0.10 -0.06 -0.05 26 6 -0.03 0.02 0.02 -0.07 0.16 0.05 -0.03 -0.04 -0.02 27 6 0.04 0.02 -0.00 -0.03 0.20 0.09 0.10 0.00 0.02 28 6 0.02 -0.04 -0.00 -0.10 0.16 0.07 0.01 -0.02 -0.01 29 6 -0.04 -0.07 0.03 -0.13 0.13 0.05 -0.10 -0.05 -0.05 30 1 -0.05 -0.12 0.03 -0.16 0.18 0.03 -0.15 -0.08 -0.07 31 1 0.05 -0.06 -0.02 -0.08 0.15 0.07 0.04 -0.01 0.00 32 1 0.09 0.05 -0.02 0.05 0.22 0.13 0.22 0.04 0.07 33 1 -0.03 0.06 0.01 -0.04 0.14 0.06 -0.03 -0.03 -0.02 34 1 -0.11 0.01 0.07 -0.17 0.14 0.02 -0.15 -0.07 -0.07 35 6 -0.04 0.04 -0.01 0.03 -0.19 -0.02 -0.15 0.31 -0.06 36 6 0.00 -0.02 -0.04 -0.03 -0.01 -0.04 -0.03 -0.04 -0.07 37 1 0.07 -0.01 -0.03 -0.08 0.05 -0.10 0.13 -0.09 0.02 38 1 -0.03 -0.06 -0.07 0.05 0.08 0.05 -0.20 -0.22 -0.20 39 1 0.02 -0.06 -0.07 -0.08 0.00 -0.09 0.08 -0.13 -0.02 40 1 -0.02 0.03 0.01 0.03 -0.21 -0.03 -0.07 0.15 -0.05 16 17 18 A A A Frequencies -- 272.9698 321.0343 379.2201 Red. masses -- 4.8876 4.2698 4.0636 Frc consts -- 0.2146 0.2593 0.3443 IR Inten -- 1.4213 1.2579 2.9174 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.02 -0.03 0.07 0.02 0.02 -0.05 0.03 0.16 2 6 -0.03 0.02 0.07 0.01 -0.08 -0.11 0.01 -0.05 -0.04 3 6 -0.07 -0.01 0.06 0.03 -0.06 -0.12 0.04 -0.03 -0.04 4 6 -0.05 -0.00 -0.00 -0.01 -0.01 -0.04 0.03 0.01 -0.00 5 6 0.00 0.03 -0.05 -0.12 0.00 0.00 -0.01 -0.00 0.03 6 6 0.02 -0.00 0.02 -0.15 0.01 -0.06 -0.03 0.00 -0.02 7 6 -0.01 -0.01 0.08 -0.10 -0.04 -0.14 -0.01 -0.02 -0.07 8 1 0.01 -0.01 0.12 -0.17 -0.05 -0.21 -0.03 -0.01 -0.10 9 1 0.06 -0.00 0.01 -0.20 0.03 -0.06 -0.07 0.02 -0.01 10 1 0.03 0.07 -0.12 -0.15 0.01 0.08 -0.03 -0.01 0.08 11 1 -0.07 -0.01 -0.03 0.06 0.02 0.03 0.07 0.04 0.01 12 1 -0.10 0.01 0.06 0.06 -0.06 -0.13 0.08 -0.05 -0.04 13 6 0.12 -0.12 0.06 -0.02 0.01 -0.00 0.01 0.04 0.10 14 6 0.12 -0.08 0.03 -0.03 -0.02 0.03 0.02 -0.01 -0.10 15 6 0.02 -0.01 0.02 -0.02 -0.04 0.02 0.02 -0.00 -0.10 16 6 -0.10 -0.06 0.04 -0.02 -0.04 0.01 0.03 0.12 0.11 17 6 -0.10 -0.15 0.07 -0.02 -0.01 0.02 0.03 -0.01 -0.06 18 6 0.01 -0.19 0.10 -0.03 0.00 0.02 0.03 -0.05 -0.11 19 1 0.01 -0.28 0.17 -0.03 0.01 0.03 0.03 -0.09 -0.24 20 1 -0.17 -0.18 0.09 -0.00 0.00 0.02 0.01 -0.04 -0.10 21 1 -0.17 -0.02 0.03 -0.01 -0.06 -0.01 0.03 0.21 0.28 22 1 0.02 0.09 -0.02 -0.02 -0.04 0.02 0.01 -0.05 -0.17 23 1 0.18 -0.05 0.01 -0.05 -0.02 0.05 0.04 -0.04 -0.18 24 6 0.05 0.10 -0.15 0.01 0.01 -0.02 0.02 0.05 -0.05 25 6 0.10 0.02 -0.14 -0.02 -0.01 -0.04 0.02 -0.03 -0.07 26 6 0.03 -0.05 -0.04 0.01 -0.01 -0.01 0.01 -0.07 -0.03 27 6 -0.05 -0.00 0.03 0.03 0.01 0.02 0.04 -0.04 0.01 28 6 -0.03 0.12 0.03 -0.02 0.01 -0.00 -0.00 0.01 -0.02 29 6 0.02 0.17 -0.08 -0.02 0.02 -0.02 -0.01 0.03 -0.08 30 1 0.00 0.26 -0.10 -0.02 0.02 -0.03 -0.05 0.02 -0.09 31 1 -0.06 0.17 0.10 -0.04 0.02 0.01 -0.03 0.05 0.03 32 1 -0.12 -0.05 0.10 0.06 0.01 0.04 0.06 -0.05 0.06 33 1 0.04 -0.16 -0.03 0.02 -0.03 -0.00 -0.01 -0.11 -0.03 34 1 0.16 -0.03 -0.20 -0.03 -0.02 -0.05 0.04 -0.07 -0.12 35 6 -0.06 0.20 -0.05 0.19 0.17 0.05 -0.17 0.05 0.19 36 6 -0.02 -0.00 -0.02 0.14 0.03 0.26 0.02 -0.00 -0.03 37 1 0.02 -0.09 0.05 -0.00 -0.06 0.27 0.27 0.07 0.02 38 1 -0.09 -0.10 -0.13 -0.00 -0.06 0.27 0.03 -0.03 -0.13 39 1 0.03 0.01 0.05 0.27 0.05 0.47 -0.06 -0.09 -0.23 40 1 -0.07 0.21 -0.06 0.23 0.06 0.04 0.09 -0.40 0.27 19 20 21 A A A Frequencies -- 406.3070 412.3188 414.5138 Red. masses -- 2.8138 2.8389 2.7929 Frc consts -- 0.2737 0.2844 0.2827 IR Inten -- 0.2621 0.1039 1.4741 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.02 2 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 3 6 -0.00 -0.00 0.01 0.03 0.09 -0.07 0.04 0.13 -0.11 4 6 -0.00 -0.00 0.00 -0.03 -0.09 0.08 -0.03 -0.11 0.09 5 6 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.02 0.02 6 6 0.00 -0.00 0.00 0.03 0.09 -0.07 0.04 0.13 -0.11 7 6 -0.00 -0.00 0.01 -0.03 -0.09 0.08 -0.04 -0.11 0.09 8 1 0.00 -0.00 0.01 -0.07 -0.22 0.19 -0.08 -0.25 0.20 9 1 0.00 -0.01 0.00 0.07 0.19 -0.16 0.08 0.28 -0.23 10 1 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.04 11 1 -0.01 -0.01 0.00 -0.07 -0.21 0.17 -0.07 -0.23 0.20 12 1 -0.00 -0.00 0.01 0.06 0.20 -0.16 0.09 0.29 -0.25 13 6 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 14 6 0.01 0.09 0.17 0.00 0.03 0.05 -0.01 -0.01 -0.04 15 6 -0.01 -0.09 -0.16 -0.00 -0.03 -0.06 0.00 0.03 0.03 16 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 17 6 0.00 0.09 0.17 0.00 0.03 0.05 0.01 -0.01 -0.04 18 6 -0.01 -0.09 -0.16 0.00 -0.03 -0.05 0.01 0.03 0.04 19 1 -0.02 -0.20 -0.37 -0.00 -0.07 -0.13 0.01 0.06 0.08 20 1 0.01 0.19 0.37 -0.00 0.05 0.11 0.00 -0.03 -0.07 21 1 -0.00 -0.01 -0.02 -0.00 0.01 0.00 0.01 0.00 -0.02 22 1 -0.01 -0.19 -0.36 -0.00 -0.06 -0.13 0.00 0.05 0.09 23 1 0.02 0.20 0.39 0.01 0.06 0.11 -0.00 -0.03 -0.08 24 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 25 6 0.07 0.02 0.03 -0.13 -0.04 -0.05 0.11 0.03 0.02 26 6 -0.07 -0.02 -0.02 0.14 0.04 0.05 -0.09 -0.03 -0.04 27 6 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 28 6 0.07 0.02 0.03 -0.13 -0.04 -0.05 0.09 0.04 0.04 29 6 -0.07 -0.02 -0.02 0.15 0.04 0.05 -0.10 -0.02 -0.04 30 1 -0.14 -0.05 -0.04 0.32 0.10 0.11 -0.24 -0.05 -0.09 31 1 0.17 0.05 0.06 -0.29 -0.09 -0.10 0.20 0.08 0.08 32 1 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.00 0.01 33 1 -0.14 -0.04 -0.05 0.30 0.09 0.10 -0.21 -0.08 -0.08 34 1 0.17 0.06 0.07 -0.31 -0.10 -0.11 0.23 0.07 0.06 35 6 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.03 0.01 36 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 37 1 -0.01 0.02 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 38 1 -0.02 -0.00 0.03 -0.01 -0.01 -0.01 0.04 0.03 0.00 39 1 0.02 -0.01 0.02 0.00 -0.01 -0.00 -0.01 0.03 0.00 40 1 0.03 -0.04 -0.02 0.01 -0.04 0.00 -0.10 0.23 0.02 22 23 24 A A A Frequencies -- 438.6855 463.0279 475.7918 Red. masses -- 3.2569 2.8797 2.0834 Frc consts -- 0.3693 0.3638 0.2779 IR Inten -- 16.4836 1.2511 87.9568 Atom AN X Y Z X Y Z X Y Z 1 15 0.06 0.16 -0.05 0.08 0.02 0.03 -0.09 0.08 0.02 2 6 0.05 0.13 -0.11 0.02 -0.00 0.02 0.01 0.04 -0.09 3 6 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.03 -0.04 0.01 4 6 -0.04 -0.08 0.06 -0.03 -0.00 -0.02 0.03 -0.02 0.04 5 6 0.01 0.10 -0.08 -0.05 -0.00 -0.01 0.05 0.06 -0.02 6 6 -0.02 -0.03 0.03 -0.03 0.02 0.01 -0.01 -0.05 0.02 7 6 -0.03 -0.06 0.05 -0.02 0.03 0.01 0.01 -0.04 -0.04 8 1 -0.07 -0.19 0.16 -0.03 0.03 -0.02 0.00 -0.07 -0.01 9 1 -0.04 -0.10 0.09 0.00 0.01 0.01 -0.08 -0.10 0.08 10 1 0.05 0.19 -0.17 -0.05 -0.00 -0.02 0.07 0.12 -0.04 11 1 -0.07 -0.21 0.17 -0.01 0.02 -0.02 0.03 -0.06 0.09 12 1 -0.03 -0.10 0.07 -0.07 0.02 -0.02 0.04 -0.09 0.04 13 6 0.03 0.06 0.05 -0.00 0.02 -0.01 0.01 -0.01 -0.01 14 6 0.01 -0.06 -0.02 -0.01 -0.00 0.02 0.02 -0.01 0.01 15 6 -0.01 -0.05 0.01 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 16 6 -0.05 -0.04 0.09 -0.01 -0.03 0.02 -0.01 -0.00 -0.00 17 6 -0.05 -0.05 -0.03 -0.01 0.00 0.02 -0.01 -0.00 0.01 18 6 -0.04 -0.01 0.01 -0.03 -0.00 -0.02 0.01 -0.01 0.00 19 1 -0.04 -0.07 0.01 -0.03 -0.02 -0.03 0.01 -0.02 0.01 20 1 -0.02 -0.07 -0.10 0.01 0.02 0.02 -0.02 -0.00 0.02 21 1 -0.05 -0.01 0.14 -0.01 -0.03 0.01 -0.02 -0.01 -0.01 22 1 -0.01 -0.03 -0.03 -0.00 -0.03 -0.02 0.00 0.01 -0.02 23 1 -0.04 -0.11 -0.07 -0.03 -0.01 0.04 0.02 -0.00 0.01 24 6 0.01 0.01 0.06 0.23 0.07 0.08 -0.05 0.02 -0.01 25 6 0.01 -0.02 0.07 -0.05 -0.02 -0.03 0.00 -0.03 0.00 26 6 -0.03 -0.01 0.00 -0.09 -0.03 -0.04 0.03 -0.03 0.01 27 6 0.03 -0.03 -0.02 0.16 0.05 0.06 -0.00 -0.05 -0.03 28 6 0.04 -0.03 -0.02 -0.11 -0.04 -0.04 0.02 -0.00 -0.02 29 6 -0.02 -0.05 0.01 -0.03 -0.01 -0.01 0.02 0.01 -0.03 30 1 -0.05 -0.13 0.01 -0.18 -0.04 -0.06 0.05 0.00 -0.01 31 1 0.06 -0.04 -0.03 -0.30 -0.10 -0.10 0.03 0.02 0.00 32 1 0.05 -0.01 -0.04 0.32 0.10 0.12 -0.03 -0.07 -0.03 33 1 -0.09 0.02 -0.02 -0.25 -0.09 -0.10 0.06 0.01 0.02 34 1 0.02 -0.01 0.07 -0.22 -0.07 -0.09 0.04 -0.04 -0.02 35 6 -0.01 -0.03 -0.02 -0.02 -0.07 0.00 0.05 -0.09 0.03 36 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.06 0.03 0.01 0.02 37 1 0.01 0.03 -0.04 0.00 -0.00 -0.06 -0.03 -0.01 0.01 38 1 -0.04 -0.02 0.01 0.05 0.04 -0.08 0.10 0.07 0.03 39 1 -0.00 -0.06 -0.05 -0.09 0.02 -0.12 -0.02 0.07 0.02 40 1 0.26 -0.64 -0.06 -0.32 0.52 -0.04 -0.36 0.82 0.06 25 26 27 A A A Frequencies -- 510.8749 522.8832 555.7519 Red. masses -- 5.0738 2.9234 4.5065 Frc consts -- 0.7802 0.4709 0.8201 IR Inten -- 55.2853 7.4101 80.0337 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 0.21 -0.06 0.04 -0.03 -0.04 0.19 0.07 0.09 2 6 -0.10 -0.25 0.17 -0.00 -0.04 0.04 0.10 -0.05 0.06 3 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.07 -0.06 4 6 0.05 0.11 -0.06 0.00 0.01 -0.02 -0.00 -0.02 -0.06 5 6 -0.00 -0.13 0.14 -0.02 -0.02 0.01 -0.12 -0.01 -0.02 6 6 0.04 0.09 -0.09 -0.00 0.02 -0.01 -0.04 0.06 0.02 7 6 0.01 -0.04 -0.03 -0.01 0.01 0.01 -0.02 0.02 0.04 8 1 0.09 0.15 -0.17 0.00 0.05 -0.03 -0.09 0.03 -0.06 9 1 0.07 0.33 -0.28 0.03 0.05 -0.04 0.04 0.08 -0.03 10 1 -0.03 -0.22 0.22 -0.02 -0.03 0.01 -0.12 -0.01 -0.01 11 1 0.11 0.33 -0.25 0.02 0.06 -0.06 0.08 0.05 -0.04 12 1 0.12 0.17 -0.16 -0.02 0.05 -0.03 -0.07 0.01 -0.08 13 6 0.07 0.02 -0.02 0.00 0.15 0.24 0.00 0.01 -0.11 14 6 0.07 -0.04 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.00 15 6 0.02 -0.02 0.01 -0.00 -0.07 -0.10 0.02 -0.02 0.05 16 6 -0.05 -0.05 0.02 0.00 0.06 0.16 -0.02 -0.08 -0.02 17 6 -0.05 -0.02 0.02 -0.01 -0.05 -0.10 -0.03 0.03 0.03 18 6 0.00 -0.03 0.01 -0.02 0.02 0.01 -0.06 0.03 -0.04 19 1 -0.00 -0.09 0.07 -0.03 -0.08 -0.19 -0.06 0.03 0.05 20 1 -0.04 -0.01 0.03 0.00 -0.18 -0.36 0.04 0.11 0.11 21 1 -0.07 -0.04 0.01 0.01 0.10 0.24 -0.02 -0.09 -0.04 22 1 0.03 0.06 -0.02 -0.01 -0.20 -0.35 0.02 0.04 0.13 23 1 0.05 -0.04 0.04 -0.04 -0.11 -0.19 -0.06 0.00 0.08 24 6 -0.01 0.05 0.06 -0.05 -0.04 -0.02 -0.18 -0.05 -0.07 25 6 -0.02 -0.04 0.07 -0.01 0.01 0.01 -0.03 -0.01 -0.01 26 6 -0.01 -0.03 0.02 0.02 0.02 0.01 0.09 0.02 0.03 27 6 0.05 -0.06 -0.03 -0.04 0.01 -0.01 -0.11 -0.04 -0.04 28 6 0.01 -0.02 -0.05 0.02 -0.00 0.02 0.08 0.03 0.02 29 6 0.01 -0.01 -0.01 -0.01 -0.02 0.02 -0.03 -0.00 -0.02 30 1 0.01 -0.10 0.00 0.03 0.01 0.04 0.14 0.05 0.03 31 1 -0.03 -0.02 -0.04 0.09 0.00 0.02 0.30 0.11 0.11 32 1 0.06 -0.06 -0.04 -0.06 0.01 -0.03 -0.15 -0.06 -0.05 33 1 -0.05 0.03 -0.00 0.08 0.04 0.03 0.31 0.09 0.11 34 1 -0.02 -0.07 0.03 0.02 0.04 0.04 0.13 0.03 0.03 35 6 0.04 -0.07 -0.04 0.06 0.00 -0.08 -0.09 -0.05 0.07 36 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.02 -0.06 -0.03 -0.09 37 1 -0.04 0.00 -0.02 -0.11 -0.05 -0.02 0.11 0.02 -0.06 38 1 -0.02 -0.00 0.02 -0.02 0.00 0.01 0.05 0.02 -0.16 39 1 0.00 -0.02 0.01 0.03 0.04 0.08 -0.18 -0.03 -0.25 40 1 0.09 -0.20 -0.08 -0.17 0.49 -0.08 -0.32 0.31 -0.04 28 29 30 A A A Frequencies -- 634.1112 635.0504 635.6356 Red. masses -- 6.4401 6.4090 6.4280 Frc consts -- 1.5257 1.5228 1.5302 IR Inten -- 0.1201 0.2209 0.1634 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 2 6 0.01 -0.02 -0.02 0.02 -0.07 -0.08 -0.04 0.06 0.06 3 6 -0.04 -0.03 -0.05 -0.13 -0.09 -0.17 0.11 0.10 0.16 4 6 -0.06 0.03 0.02 -0.21 0.13 0.07 0.19 -0.10 -0.05 5 6 -0.01 0.02 0.02 -0.01 0.07 0.08 0.04 -0.06 -0.06 6 6 0.04 0.03 0.06 0.14 0.11 0.18 -0.12 -0.11 -0.18 7 6 0.06 -0.03 -0.01 0.20 -0.11 -0.06 -0.18 0.09 0.04 8 1 0.03 -0.04 -0.04 0.11 -0.15 -0.13 -0.08 0.13 0.12 9 1 0.01 0.04 0.06 0.01 0.15 0.20 -0.03 -0.14 -0.18 10 1 0.01 -0.04 -0.05 0.06 -0.14 -0.14 -0.03 0.12 0.14 11 1 -0.03 0.04 0.05 -0.14 0.15 0.15 0.10 -0.14 -0.13 12 1 -0.01 -0.04 -0.05 -0.02 -0.15 -0.17 0.03 0.13 0.16 13 6 0.00 -0.01 0.01 -0.09 0.04 -0.02 -0.09 0.05 -0.03 14 6 -0.01 -0.01 0.01 -0.04 0.19 -0.10 -0.04 0.20 -0.11 15 6 -0.03 0.00 0.00 0.23 0.05 -0.03 0.25 0.05 -0.03 16 6 -0.00 0.02 -0.01 0.09 -0.05 0.02 0.09 -0.06 0.02 17 6 0.00 0.02 -0.01 0.05 -0.21 0.11 0.05 -0.22 0.12 18 6 0.03 0.00 -0.00 -0.21 -0.05 0.03 -0.23 -0.05 0.03 19 1 0.03 0.00 -0.00 -0.20 0.05 -0.02 -0.22 0.05 -0.03 20 1 -0.02 0.01 -0.01 0.15 -0.17 0.07 0.16 -0.17 0.08 21 1 0.02 0.00 -0.00 -0.16 0.09 -0.06 -0.17 0.09 -0.07 22 1 -0.03 -0.00 -0.00 0.22 -0.06 0.01 0.24 -0.06 0.02 23 1 0.01 -0.00 0.00 -0.13 0.14 -0.08 -0.14 0.15 -0.09 24 6 -0.02 -0.08 0.12 0.00 0.01 -0.01 -0.01 0.01 0.03 25 6 0.05 -0.28 0.10 -0.01 0.03 -0.01 0.01 -0.06 0.04 26 6 0.14 -0.11 -0.30 -0.02 0.01 0.03 0.02 -0.03 -0.05 27 6 0.02 0.08 -0.12 -0.00 -0.01 0.02 0.02 -0.01 -0.03 28 6 -0.05 0.30 -0.12 0.00 -0.04 0.01 -0.01 0.07 -0.04 29 6 -0.13 0.10 0.28 0.02 -0.01 -0.03 -0.02 0.03 0.04 30 1 -0.10 -0.02 0.30 0.01 0.00 -0.03 -0.01 -0.02 0.05 31 1 0.04 0.20 -0.26 -0.01 -0.03 0.03 -0.01 0.06 -0.05 32 1 -0.06 -0.08 0.25 0.01 0.01 -0.03 0.00 -0.04 0.04 33 1 0.11 0.03 -0.32 -0.01 -0.00 0.04 0.00 0.02 -0.06 34 1 -0.02 -0.17 0.23 -0.00 0.02 -0.03 0.00 -0.05 0.05 35 6 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.00 -0.00 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 1 0.02 0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 38 1 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 39 1 -0.00 -0.00 -0.01 0.02 0.00 0.02 -0.01 -0.00 -0.01 40 1 0.00 -0.01 0.02 0.03 -0.04 -0.01 -0.01 0.02 0.01 31 32 33 A A A Frequencies -- 684.4926 707.6284 711.2287 Red. masses -- 6.2018 5.1392 1.9449 Frc consts -- 1.7120 1.5162 0.5797 IR Inten -- 3.2027 32.3187 31.2769 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.03 -0.00 -0.03 0.13 -0.01 0.02 -0.03 0.01 2 6 0.10 -0.00 0.04 0.09 0.03 0.01 -0.01 0.06 -0.06 3 6 0.04 -0.05 -0.06 0.04 -0.09 -0.01 -0.03 -0.03 0.06 4 6 0.03 -0.06 -0.05 0.07 -0.02 -0.08 0.01 0.10 -0.04 5 6 -0.10 0.01 -0.04 -0.10 -0.03 -0.00 0.02 -0.04 0.04 6 6 -0.00 0.05 0.07 0.00 0.08 0.02 0.03 0.06 -0.09 7 6 0.01 0.06 0.07 -0.01 0.02 0.08 -0.01 -0.06 0.01 8 1 -0.06 0.03 0.00 -0.08 -0.07 0.09 -0.07 -0.27 0.22 9 1 0.11 -0.00 0.08 0.10 0.04 0.01 -0.07 -0.09 0.05 10 1 -0.10 0.00 -0.05 -0.13 -0.09 0.08 -0.07 -0.32 0.27 11 1 0.11 -0.04 0.04 0.15 0.01 -0.01 -0.08 -0.08 0.06 12 1 -0.05 -0.02 -0.05 -0.06 -0.11 0.03 -0.06 -0.25 0.23 13 6 -0.09 -0.12 0.06 -0.09 -0.14 0.03 0.01 -0.01 -0.07 14 6 -0.12 0.04 0.00 -0.13 0.05 0.01 0.02 0.02 0.05 15 6 -0.13 0.03 -0.03 -0.13 0.02 -0.08 0.02 -0.05 -0.08 16 6 0.09 0.13 -0.05 0.09 0.14 -0.05 -0.01 -0.00 0.05 17 6 0.09 -0.08 0.02 0.10 -0.15 -0.00 -0.02 -0.02 -0.09 18 6 0.09 -0.08 0.06 0.09 -0.10 0.08 -0.02 0.04 0.03 19 1 0.10 0.04 -0.01 0.11 0.15 0.22 -0.01 0.16 0.31 20 1 -0.07 -0.17 0.04 -0.09 -0.15 0.22 0.02 0.10 0.10 21 1 0.09 0.13 -0.04 0.08 0.28 0.19 -0.00 0.17 0.38 22 1 -0.14 -0.14 0.03 -0.14 -0.09 0.17 0.03 0.08 0.10 23 1 0.01 0.10 -0.02 -0.01 0.21 0.17 0.01 0.14 0.31 24 6 -0.09 0.22 0.08 0.06 -0.12 -0.04 -0.01 0.03 0.01 25 6 -0.05 -0.04 0.19 0.03 0.02 -0.12 -0.01 -0.01 0.02 26 6 -0.05 -0.05 0.17 0.04 0.03 -0.11 0.00 -0.01 0.03 27 6 0.10 -0.21 -0.08 -0.06 0.13 0.05 0.01 -0.03 -0.01 28 6 0.02 0.12 -0.17 0.00 -0.09 0.11 0.01 0.02 -0.02 29 6 0.01 0.13 -0.14 -0.01 -0.09 0.09 -0.01 0.02 -0.02 30 1 0.07 -0.10 -0.10 -0.08 0.03 0.05 -0.01 -0.01 -0.02 31 1 -0.11 0.27 0.03 0.05 -0.21 -0.03 -0.01 0.05 0.01 32 1 0.09 -0.22 -0.06 -0.11 0.12 0.01 -0.01 -0.04 -0.01 33 1 -0.13 0.22 0.12 0.06 -0.16 -0.09 -0.01 0.03 0.02 34 1 0.04 -0.16 0.04 -0.06 0.08 -0.05 -0.02 -0.03 -0.00 35 6 0.06 0.01 -0.10 0.02 -0.02 -0.02 -0.01 0.00 0.01 36 6 -0.03 -0.01 -0.04 -0.01 -0.00 -0.01 0.00 -0.00 0.00 37 1 -0.15 -0.05 -0.06 -0.03 -0.01 -0.02 0.01 0.01 0.00 38 1 -0.08 -0.03 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 39 1 0.04 0.01 0.08 0.00 -0.00 0.01 -0.01 -0.00 -0.01 40 1 0.09 -0.07 -0.12 0.01 -0.01 -0.04 -0.02 0.04 0.01 34 35 36 A A A Frequencies -- 711.8820 716.9997 722.0811 Red. masses -- 1.8374 1.8627 4.7750 Frc consts -- 0.5486 0.5642 1.4669 IR Inten -- 34.3487 24.1215 39.0170 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.14 0.04 0.02 2 6 -0.01 -0.06 0.05 0.02 0.02 -0.01 -0.17 -0.01 -0.05 3 6 0.02 0.05 -0.05 0.00 -0.03 0.00 -0.09 0.11 0.09 4 6 -0.02 -0.08 0.06 0.02 0.01 -0.03 -0.10 0.10 0.12 5 6 0.01 0.04 -0.04 -0.02 -0.01 0.00 0.18 -0.01 0.07 6 6 -0.02 -0.07 0.07 0.01 0.03 -0.01 -0.02 -0.13 -0.12 7 6 0.01 0.05 -0.03 -0.00 -0.01 0.03 -0.02 -0.11 -0.14 8 1 0.08 0.25 -0.21 -0.03 -0.06 0.06 0.13 0.04 -0.13 9 1 0.03 0.07 -0.05 0.02 -0.01 0.02 -0.22 0.07 -0.21 10 1 0.09 0.30 -0.25 -0.04 -0.08 0.06 0.23 0.12 -0.05 11 1 0.03 0.05 -0.05 0.02 -0.02 0.02 -0.25 0.13 -0.13 12 1 0.07 0.23 -0.20 -0.03 -0.07 0.05 0.09 0.14 0.01 13 6 0.01 -0.02 -0.07 0.00 0.01 0.01 -0.06 -0.08 0.05 14 6 0.02 0.02 0.05 0.00 -0.00 -0.01 -0.11 0.01 -0.01 15 6 0.02 -0.05 -0.09 0.00 0.01 0.01 -0.12 0.03 -0.00 16 6 -0.01 0.01 0.05 -0.00 -0.01 -0.00 0.07 0.09 -0.06 17 6 -0.01 -0.04 -0.09 -0.00 0.01 0.01 0.07 -0.06 0.04 18 6 -0.01 0.04 0.04 -0.00 -0.00 -0.01 0.07 -0.07 0.03 19 1 0.00 0.17 0.33 -0.00 -0.02 -0.04 0.07 0.01 -0.02 20 1 0.01 0.09 0.12 0.00 -0.00 -0.02 -0.06 -0.12 0.09 21 1 -0.00 0.19 0.40 -0.00 -0.03 -0.04 0.08 0.08 -0.05 22 1 0.02 0.08 0.12 0.00 -0.00 -0.01 -0.13 -0.11 0.09 23 1 0.01 0.16 0.33 -0.00 -0.02 -0.04 -0.02 0.06 -0.03 24 6 -0.02 -0.00 -0.01 -0.10 -0.03 -0.04 0.00 0.01 0.00 25 6 0.01 0.00 0.00 0.08 0.02 0.02 -0.03 -0.01 -0.00 26 6 -0.02 -0.01 -0.01 -0.13 -0.04 -0.05 -0.02 -0.00 0.00 27 6 0.01 0.00 0.00 0.06 0.02 0.02 -0.03 -0.02 -0.01 28 6 -0.02 -0.01 -0.01 -0.13 -0.05 -0.04 -0.01 -0.00 -0.01 29 6 0.02 0.01 0.00 0.08 0.02 0.03 -0.02 -0.00 -0.01 30 1 0.08 0.03 0.03 0.44 0.14 0.15 0.15 0.05 0.04 31 1 0.03 0.01 0.01 0.16 0.04 0.05 0.23 0.08 0.08 32 1 0.10 0.03 0.04 0.54 0.17 0.19 0.22 0.06 0.07 33 1 0.04 0.01 0.01 0.15 0.04 0.05 0.23 0.08 0.09 34 1 0.09 0.03 0.03 0.44 0.14 0.16 0.16 0.04 0.05 35 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 36 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.02 37 1 0.01 0.01 -0.00 0.00 -0.00 0.00 0.03 0.00 -0.01 38 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.05 39 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.02 -0.07 40 1 0.01 -0.03 0.00 -0.00 0.01 0.01 -0.09 0.07 -0.08 37 38 39 A A A Frequencies -- 761.6817 763.1762 766.1443 Red. masses -- 1.7010 1.9053 1.8397 Frc consts -- 0.5814 0.6538 0.6363 IR Inten -- 13.9467 25.6087 26.6139 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.03 -0.02 -0.02 2 6 -0.02 -0.07 0.07 0.00 -0.01 0.01 0.04 0.10 -0.08 3 6 0.02 0.04 -0.04 0.00 0.00 -0.00 -0.01 -0.06 0.04 4 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 5 6 0.01 0.06 -0.05 -0.01 0.00 -0.01 -0.04 -0.07 0.05 6 6 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.02 0.01 7 6 0.02 0.05 -0.03 0.00 0.01 0.00 -0.02 -0.04 0.06 8 1 -0.03 -0.07 0.07 -0.00 -0.00 0.01 0.02 0.08 -0.05 9 1 -0.08 -0.30 0.26 0.01 -0.02 0.03 0.15 0.35 -0.28 10 1 -0.08 -0.23 0.19 -0.01 -0.02 0.01 0.07 0.26 -0.23 11 1 -0.08 -0.29 0.24 0.00 -0.03 0.02 0.13 0.33 -0.27 12 1 -0.02 -0.05 0.04 -0.01 -0.01 0.00 0.01 0.04 -0.04 13 6 -0.00 -0.02 -0.04 0.01 0.09 0.16 0.00 -0.01 -0.03 14 6 0.01 0.01 0.03 -0.00 -0.05 -0.09 0.01 0.01 0.01 15 6 0.01 -0.00 -0.00 0.01 0.01 0.02 0.01 -0.00 -0.00 16 6 -0.00 0.02 0.03 -0.01 -0.06 -0.11 -0.01 0.00 0.02 17 6 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.01 -0.01 18 6 0.00 0.01 0.03 -0.01 -0.04 -0.09 -0.00 0.01 0.01 19 1 0.00 -0.02 -0.02 -0.00 0.03 0.05 -0.01 -0.01 -0.01 20 1 -0.01 -0.08 -0.14 0.02 0.27 0.49 0.00 -0.03 -0.10 21 1 -0.01 -0.05 -0.11 0.01 0.19 0.36 -0.01 -0.04 -0.06 22 1 0.00 -0.07 -0.15 0.02 0.27 0.50 0.01 -0.03 -0.10 23 1 0.01 -0.01 -0.02 -0.00 0.03 0.07 0.00 -0.01 -0.01 24 6 0.11 0.03 0.04 0.05 0.02 0.02 0.11 0.04 0.04 25 6 -0.06 -0.02 -0.03 -0.03 -0.01 -0.01 -0.06 -0.02 -0.02 26 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 27 6 -0.08 -0.02 -0.03 -0.04 -0.01 -0.02 -0.07 -0.03 -0.03 28 6 0.01 -0.00 0.01 0.01 0.00 -0.00 0.01 0.01 -0.00 29 6 -0.06 -0.02 -0.02 -0.03 -0.01 -0.01 -0.05 -0.01 -0.02 30 1 0.05 0.02 0.02 0.02 -0.00 0.01 0.02 0.01 0.00 31 1 0.37 0.10 0.12 0.17 0.05 0.05 0.31 0.10 0.11 32 1 0.28 0.09 0.10 0.13 0.04 0.04 0.24 0.07 0.08 33 1 0.39 0.11 0.13 0.17 0.06 0.07 0.33 0.11 0.12 34 1 0.08 0.03 0.02 0.03 0.01 0.02 0.06 0.01 0.02 35 6 0.01 0.00 -0.01 0.02 0.00 -0.03 -0.02 0.00 0.02 36 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.02 37 1 -0.01 -0.01 -0.00 -0.07 -0.03 -0.02 0.03 0.02 0.02 38 1 -0.02 -0.01 -0.00 -0.04 -0.01 0.02 0.03 0.01 0.02 39 1 0.01 -0.00 0.01 0.04 0.01 0.06 0.01 0.00 0.00 40 1 0.03 -0.04 -0.01 0.03 0.05 0.01 0.01 -0.04 0.04 40 41 42 A A A Frequencies -- 827.4134 860.8231 867.7240 Red. masses -- 3.6498 1.2472 1.2461 Frc consts -- 1.4722 0.5445 0.5528 IR Inten -- 63.5282 0.5560 0.2011 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.01 0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.01 0.04 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.04 0.03 4 6 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.02 -0.05 0.04 5 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.01 6 6 -0.02 -0.02 -0.02 -0.00 -0.01 0.01 0.02 0.05 -0.04 7 6 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 0.01 0.05 -0.04 8 1 0.00 -0.02 -0.01 0.01 0.04 -0.03 -0.10 -0.30 0.26 9 1 -0.03 0.07 -0.09 0.01 0.04 -0.04 -0.10 -0.31 0.26 10 1 0.03 0.10 -0.04 0.00 0.00 -0.00 0.01 0.05 -0.04 11 1 0.01 0.07 -0.05 -0.01 -0.04 0.03 0.11 0.36 -0.30 12 1 -0.02 -0.02 0.01 -0.01 -0.04 0.03 0.07 0.26 -0.21 13 6 -0.00 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.03 0.00 0.00 0.00 0.03 0.06 0.00 0.00 0.00 15 6 0.04 -0.00 0.00 0.00 0.03 0.07 0.00 0.00 0.00 16 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.02 0.03 -0.01 -0.00 -0.03 -0.07 -0.00 -0.00 -0.00 18 6 -0.01 0.02 -0.00 -0.00 -0.03 -0.06 0.00 -0.00 -0.00 19 1 -0.02 0.02 0.01 0.02 0.22 0.41 0.00 0.01 0.01 20 1 0.02 0.02 -0.09 0.01 0.24 0.45 0.00 0.02 0.03 21 1 -0.02 -0.06 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.01 22 1 0.04 0.01 -0.07 -0.01 -0.23 -0.45 0.00 -0.01 -0.02 23 1 0.01 0.00 0.03 -0.02 -0.21 -0.42 -0.00 -0.01 -0.02 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 -0.00 -0.03 0.01 0.00 0.00 0.04 0.01 0.01 26 6 0.01 -0.01 -0.04 0.01 0.00 0.00 0.04 0.01 0.01 27 6 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 6 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 29 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 30 1 -0.02 -0.03 -0.00 0.03 0.01 0.01 0.20 0.07 0.07 31 1 -0.01 -0.03 -0.01 0.04 0.01 0.01 0.27 0.08 0.09 32 1 -0.01 0.01 0.04 0.01 0.00 0.00 0.03 0.01 0.01 33 1 0.05 -0.05 -0.02 -0.03 -0.01 -0.01 -0.24 -0.07 -0.09 34 1 0.03 0.02 -0.01 -0.04 -0.01 -0.01 -0.24 -0.07 -0.09 35 6 0.20 0.03 -0.19 0.00 0.00 -0.00 0.00 0.00 -0.00 36 6 -0.12 -0.04 -0.18 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.55 -0.22 -0.21 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 38 1 -0.37 -0.14 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 39 1 0.14 0.04 0.26 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.31 -0.08 -0.11 0.00 -0.00 0.00 0.01 -0.01 -0.00 43 44 45 A A A Frequencies -- 871.0772 937.6606 944.7274 Red. masses -- 1.2438 1.3746 1.3584 Frc consts -- 0.5561 0.7121 0.7143 IR Inten -- 0.0346 0.3886 0.3734 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 3 6 0.01 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.01 -0.01 4 6 0.01 0.03 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 6 6 -0.01 -0.03 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.00 7 6 -0.01 -0.02 0.02 0.00 -0.00 -0.00 0.00 0.01 -0.01 8 1 0.06 0.18 -0.15 0.00 0.00 -0.00 -0.02 -0.07 0.06 9 1 0.07 0.21 -0.18 0.00 0.01 -0.01 0.00 0.03 -0.03 10 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.02 0.07 -0.05 11 1 -0.07 -0.22 0.19 -0.00 -0.01 0.01 -0.01 -0.02 0.02 12 1 -0.05 -0.17 0.14 0.00 0.00 -0.00 -0.01 -0.06 0.04 13 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 0.00 0.00 14 6 0.00 -0.00 -0.01 0.00 0.04 0.09 -0.00 -0.00 -0.01 15 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.05 -0.09 0.00 0.00 0.01 17 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.01 0.00 0.05 0.08 -0.00 -0.00 -0.01 19 1 -0.00 -0.02 -0.05 -0.02 -0.24 -0.47 -0.00 0.02 0.04 20 1 -0.00 -0.03 -0.06 -0.01 0.01 0.02 0.00 -0.00 -0.01 21 1 -0.00 -0.00 -0.00 0.01 0.28 0.53 0.00 -0.02 -0.04 22 1 0.00 0.03 0.06 0.01 0.03 0.04 -0.00 -0.00 0.01 23 1 0.01 0.03 0.05 -0.02 -0.26 -0.50 0.00 0.02 0.04 24 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.02 -0.02 25 6 0.05 0.01 0.02 0.01 0.00 0.00 0.09 0.02 0.03 26 6 0.06 0.02 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.10 -0.03 -0.03 28 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 29 6 -0.05 -0.02 -0.02 0.01 0.00 -0.00 0.08 0.02 0.02 30 1 0.32 0.11 0.11 -0.03 -0.01 -0.01 -0.46 -0.16 -0.15 31 1 0.42 0.13 0.14 -0.01 -0.00 0.00 -0.06 -0.01 -0.02 32 1 0.03 0.01 0.01 0.04 0.01 0.02 0.54 0.17 0.20 33 1 -0.39 -0.12 -0.14 0.01 -0.00 0.00 0.07 0.02 0.03 34 1 -0.35 -0.11 -0.13 -0.04 -0.01 -0.01 -0.49 -0.15 -0.18 35 6 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 36 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 37 1 -0.01 -0.01 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 38 1 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 39 1 0.00 0.00 0.01 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 40 1 0.00 0.01 0.01 0.00 -0.03 -0.03 -0.01 0.01 0.00 46 47 48 A A A Frequencies -- 953.0372 987.7512 995.4674 Red. masses -- 1.3620 1.3907 1.3793 Frc consts -- 0.7289 0.7994 0.8053 IR Inten -- 0.1458 0.8023 0.0265 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.01 -0.04 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.02 0.06 -0.05 0.00 0.00 -0.00 -0.00 -0.01 0.01 4 6 0.01 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 5 6 -0.03 -0.08 0.06 0.00 0.00 -0.00 0.00 0.01 -0.01 6 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.02 7 6 0.03 0.07 -0.06 -0.00 -0.00 0.00 0.01 0.01 -0.01 8 1 -0.13 -0.41 0.36 0.00 0.02 -0.02 -0.02 -0.08 0.07 9 1 0.02 0.06 -0.05 -0.01 -0.02 0.01 0.03 0.11 -0.10 10 1 0.14 0.45 -0.38 0.00 -0.01 0.01 -0.03 -0.07 0.06 11 1 -0.03 -0.09 0.08 0.01 0.02 -0.02 -0.01 -0.02 0.02 12 1 -0.09 -0.36 0.29 -0.01 -0.02 0.01 0.02 0.09 -0.07 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.04 0.09 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.04 -0.08 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 0.00 0.04 0.08 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.01 -0.05 -0.09 0.00 0.00 0.00 19 1 0.00 -0.01 -0.00 0.01 0.23 0.47 0.00 -0.00 -0.01 20 1 -0.00 -0.01 -0.01 -0.02 -0.22 -0.41 0.00 0.01 0.01 21 1 -0.00 0.01 0.01 0.00 -0.01 -0.03 -0.00 -0.01 -0.01 22 1 -0.00 0.01 0.01 0.01 0.22 0.42 0.00 0.00 0.00 23 1 0.00 -0.01 -0.01 -0.03 -0.24 -0.44 0.00 0.01 0.01 24 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.08 0.03 0.03 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.03 -0.03 27 6 0.02 0.00 0.01 0.00 -0.00 0.00 0.02 0.00 0.00 28 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.02 29 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.02 -0.03 30 1 0.08 0.03 0.03 0.01 0.00 0.01 0.45 0.16 0.15 31 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.29 -0.09 -0.10 32 1 -0.10 -0.03 -0.03 -0.01 -0.01 -0.00 -0.13 -0.04 -0.05 33 1 0.02 0.01 0.01 0.02 0.00 0.00 0.47 0.15 0.16 34 1 0.07 0.03 0.03 -0.01 0.00 -0.00 -0.47 -0.15 -0.17 35 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 36 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 0.03 0.01 0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.00 38 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 39 1 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 0.00 0.01 40 1 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 1001.2208 1004.9545 1009.3804 Red. masses -- 1.3651 1.3086 1.3293 Frc consts -- 0.8063 0.7787 0.7980 IR Inten -- 0.0058 0.2497 0.0232 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.02 -0.05 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.01 0.04 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.03 -0.08 0.07 -0.00 -0.01 0.01 0.00 0.00 -0.01 7 6 0.03 0.06 -0.06 0.00 0.01 -0.00 -0.00 -0.00 0.01 8 1 -0.12 -0.39 0.34 -0.01 -0.03 0.03 0.01 0.03 -0.03 9 1 0.13 0.43 -0.36 0.01 0.04 -0.03 -0.01 -0.03 0.02 10 1 -0.07 -0.20 0.18 -0.01 -0.03 0.02 0.01 0.01 -0.01 11 1 -0.04 -0.13 0.11 0.00 0.00 -0.00 0.00 0.01 -0.00 12 1 0.08 0.32 -0.26 0.00 0.02 -0.02 -0.01 -0.02 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.01 -0.00 0.04 0.07 -0.00 0.00 0.00 16 6 -0.00 0.00 0.01 -0.00 -0.05 -0.09 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.04 0.08 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 0.00 -0.00 19 1 0.00 0.01 0.01 0.01 0.13 0.26 -0.00 0.00 -0.00 20 1 -0.00 0.01 0.02 -0.00 -0.23 -0.45 0.00 0.00 -0.00 21 1 -0.00 -0.03 -0.05 0.02 0.26 0.50 0.00 0.00 0.00 22 1 0.00 0.03 0.05 -0.02 -0.23 -0.43 -0.00 -0.00 -0.00 23 1 -0.01 -0.02 -0.04 0.02 0.13 0.24 0.00 0.00 0.01 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.02 26 6 0.02 0.00 0.01 -0.00 0.00 0.00 -0.06 -0.02 -0.02 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 0.05 0.04 28 6 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.09 -0.02 -0.03 29 6 0.02 0.01 0.01 -0.00 0.00 0.00 0.07 0.01 -0.00 30 1 -0.13 -0.05 -0.04 -0.00 0.00 0.00 -0.35 -0.14 -0.14 31 1 0.10 0.03 0.04 0.00 -0.00 -0.00 0.51 0.16 0.17 32 1 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.48 -0.12 -0.15 33 1 -0.08 -0.03 -0.03 -0.00 0.00 0.00 0.37 0.10 0.14 34 1 0.12 0.04 0.05 0.00 -0.00 -0.00 -0.20 -0.09 -0.06 35 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 36 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 37 1 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.00 38 1 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.01 39 1 -0.01 -0.00 -0.01 0.02 0.01 0.02 -0.01 -0.00 -0.01 40 1 -0.00 -0.02 -0.02 0.01 0.01 0.03 -0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 1013.9022 1017.4190 1018.3124 Red. masses -- 1.3256 5.7918 5.8707 Frc consts -- 0.8029 3.5324 3.5868 IR Inten -- 0.0833 3.6653 3.1829 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 2 6 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 3 6 0.02 0.07 -0.05 -0.03 -0.07 -0.09 -0.08 -0.17 -0.22 4 6 -0.02 -0.08 0.07 0.00 0.00 -0.01 0.00 0.00 -0.00 5 6 0.01 0.06 -0.05 0.11 -0.01 0.05 0.28 -0.00 0.10 6 6 -0.01 -0.03 0.03 0.00 0.00 -0.00 -0.01 -0.01 0.00 7 6 0.01 0.01 -0.01 -0.08 0.07 0.05 -0.19 0.18 0.12 8 1 -0.02 -0.09 0.07 -0.07 0.10 0.04 -0.19 0.14 0.19 9 1 0.08 0.21 -0.18 -0.02 -0.02 0.03 -0.02 0.05 -0.02 10 1 -0.12 -0.33 0.27 0.13 0.03 0.03 0.29 -0.01 0.12 11 1 0.14 0.45 -0.37 -0.01 -0.03 0.01 -0.01 -0.03 -0.00 12 1 -0.10 -0.43 0.36 -0.04 -0.05 -0.11 -0.10 -0.13 -0.26 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 14 6 0.01 -0.01 0.01 -0.03 0.05 -0.03 0.10 -0.19 0.09 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.01 0.01 -0.00 -0.04 -0.05 0.03 0.13 0.19 -0.10 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 18 6 -0.01 0.00 0.00 0.06 -0.00 0.00 -0.23 0.01 0.01 19 1 -0.02 -0.01 -0.03 0.06 -0.02 -0.02 -0.25 -0.01 -0.03 20 1 -0.00 0.01 0.02 0.01 0.00 0.01 -0.04 0.01 0.04 21 1 0.01 0.01 -0.02 -0.04 -0.05 0.02 0.14 0.19 -0.12 22 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.03 -0.00 23 1 0.01 -0.01 0.01 -0.02 0.05 -0.03 0.10 -0.20 0.12 24 6 -0.00 0.00 0.00 -0.02 0.04 0.02 0.01 -0.01 -0.00 25 6 -0.00 0.01 -0.01 -0.00 0.28 -0.21 -0.00 -0.04 0.03 26 6 0.00 0.00 -0.00 -0.01 -0.00 -0.03 0.00 0.00 0.01 27 6 0.00 -0.01 -0.00 0.16 -0.31 -0.11 -0.02 0.05 0.01 28 6 -0.00 -0.00 0.00 -0.03 -0.03 0.01 0.01 0.01 -0.00 29 6 -0.00 0.00 0.01 -0.10 0.05 0.33 0.01 -0.01 -0.05 30 1 -0.02 -0.00 0.01 -0.27 0.03 0.28 0.06 0.01 -0.03 31 1 0.01 0.00 0.01 0.13 0.04 0.11 -0.04 -0.01 -0.03 32 1 0.00 -0.01 -0.00 0.03 -0.37 -0.16 0.01 0.06 0.02 33 1 -0.00 -0.00 -0.00 0.10 0.07 -0.02 -0.03 -0.01 0.00 34 1 0.01 0.01 -0.00 -0.07 0.28 -0.23 0.04 -0.04 0.04 35 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 36 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 37 1 0.03 0.00 0.01 0.00 0.01 -0.00 -0.04 -0.05 0.01 38 1 -0.00 -0.01 -0.02 0.01 0.01 0.00 -0.09 -0.05 -0.00 39 1 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.11 0.01 0.11 40 1 -0.01 0.02 -0.01 0.01 -0.02 -0.02 0.03 0.01 0.12 55 56 57 A A A Frequencies -- 1018.8293 1027.0779 1045.8242 Red. masses -- 5.5772 1.3731 3.0436 Frc consts -- 3.4109 0.8534 1.9614 IR Inten -- 0.5621 13.8807 1.1546 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.01 0.02 0.01 -0.03 -0.01 0.01 0.01 2 6 -0.02 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 3 6 -0.06 -0.10 -0.18 0.01 0.01 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 5 6 0.21 0.01 0.07 -0.00 -0.00 -0.01 -0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 7 6 -0.14 0.13 0.09 -0.00 0.01 0.00 0.00 -0.00 -0.00 8 1 -0.14 0.09 0.14 -0.01 -0.02 0.03 0.01 -0.00 0.01 9 1 -0.02 0.07 -0.04 0.04 0.00 -0.02 -0.01 0.01 0.00 10 1 0.19 -0.06 0.14 -0.00 -0.04 -0.02 -0.00 0.01 0.01 11 1 0.03 0.07 -0.09 -0.01 0.02 -0.01 0.01 -0.00 -0.00 12 1 -0.13 -0.21 -0.09 0.05 -0.03 0.01 -0.01 0.00 0.00 13 6 0.01 0.01 -0.00 0.02 0.01 -0.03 -0.00 -0.00 0.00 14 6 -0.12 0.22 -0.11 -0.01 0.03 -0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.01 -0.03 0.00 -0.01 0.02 -0.00 0.00 16 6 -0.16 -0.21 0.12 -0.02 -0.02 0.01 0.00 0.01 -0.00 17 6 0.01 0.00 0.00 0.02 -0.02 0.01 -0.01 0.01 -0.00 18 6 0.27 -0.01 -0.01 0.02 0.00 0.00 0.01 -0.00 0.00 19 1 0.28 -0.01 -0.01 0.03 -0.01 -0.03 0.01 -0.02 0.00 20 1 0.05 -0.00 -0.02 0.03 -0.01 0.02 -0.04 -0.00 0.00 21 1 -0.16 -0.23 0.12 -0.01 -0.03 0.00 -0.01 0.01 -0.01 22 1 -0.01 0.05 0.01 -0.03 0.02 0.03 0.02 -0.02 0.01 23 1 -0.12 0.23 -0.13 -0.01 0.00 -0.07 -0.03 -0.01 0.01 24 6 0.01 -0.01 -0.00 0.00 -0.02 -0.01 0.05 -0.11 -0.04 25 6 -0.00 -0.09 0.07 -0.00 -0.01 0.00 0.03 0.02 -0.11 26 6 0.01 -0.00 0.01 -0.01 0.00 0.02 -0.07 -0.04 0.25 27 6 -0.05 0.11 0.04 0.00 0.00 -0.00 -0.03 0.07 0.02 28 6 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.03 0.16 -0.20 29 6 0.03 -0.02 -0.11 0.00 0.00 0.00 -0.02 -0.07 0.09 30 1 0.09 -0.03 -0.09 -0.03 0.03 -0.01 0.10 -0.33 0.15 31 1 -0.04 -0.02 -0.04 0.02 0.01 -0.01 0.15 -0.04 -0.48 32 1 -0.01 0.13 0.06 -0.00 0.01 -0.02 -0.03 0.09 0.02 33 1 -0.04 -0.03 0.00 -0.01 0.02 0.02 0.00 -0.39 0.32 34 1 0.04 -0.09 0.08 0.01 -0.01 0.00 0.16 -0.15 -0.31 35 6 0.01 0.00 -0.02 -0.08 -0.04 0.07 0.02 0.00 0.00 36 6 -0.00 0.00 0.03 0.05 0.03 -0.08 -0.02 0.00 0.00 37 1 0.11 0.04 0.04 -0.35 -0.20 -0.07 0.04 0.00 0.02 38 1 0.05 0.01 -0.05 -0.26 -0.09 0.12 -0.01 -0.01 -0.03 39 1 -0.06 -0.03 -0.09 0.35 0.10 0.40 -0.02 -0.02 -0.03 40 1 -0.06 -0.03 -0.17 0.16 0.11 0.60 0.00 0.00 -0.02 58 59 60 A A A Frequencies -- 1048.4559 1049.0355 1055.3474 Red. masses -- 2.7440 2.6952 1.3203 Frc consts -- 1.7772 1.7475 0.8664 IR Inten -- 3.4762 2.4265 4.3966 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 0.01 0.02 0.01 -0.01 -0.00 0.00 -0.00 2 6 -0.08 0.00 -0.02 -0.04 -0.00 -0.01 0.02 -0.00 0.01 3 6 -0.05 0.06 0.05 -0.02 0.03 0.02 -0.00 -0.00 -0.01 4 6 0.10 -0.14 -0.13 0.04 -0.07 -0.06 -0.01 0.01 0.01 5 6 0.09 -0.00 0.04 0.04 -0.00 0.02 0.00 0.00 0.00 6 6 -0.00 0.14 0.16 -0.00 0.07 0.08 -0.01 -0.01 -0.02 7 6 -0.01 -0.06 -0.07 -0.00 -0.03 -0.04 0.00 0.00 0.00 8 1 -0.19 -0.14 -0.23 -0.10 -0.08 -0.11 0.00 -0.01 0.02 9 1 -0.32 0.27 0.19 -0.15 0.13 0.09 -0.01 -0.01 -0.02 10 1 0.10 0.02 0.05 0.05 0.00 0.02 -0.00 0.01 0.02 11 1 -0.12 -0.25 -0.35 -0.07 -0.12 -0.18 0.01 0.03 0.01 12 1 -0.34 0.15 0.07 -0.16 0.06 0.05 -0.03 -0.02 0.01 13 6 0.03 0.03 -0.02 -0.04 -0.06 0.03 -0.00 0.00 -0.00 14 6 0.04 -0.01 0.01 -0.09 0.02 -0.01 -0.01 0.00 0.00 15 6 -0.10 0.03 -0.01 0.20 -0.06 0.03 0.01 -0.01 0.00 16 6 -0.02 -0.03 0.02 0.05 0.06 -0.03 0.00 0.01 -0.00 17 6 0.07 -0.07 0.03 -0.15 0.13 -0.07 -0.01 0.01 -0.00 18 6 -0.03 0.03 -0.01 0.06 -0.06 0.03 0.01 -0.01 0.00 19 1 -0.03 0.13 -0.07 0.04 -0.31 0.15 0.00 -0.03 0.01 20 1 0.22 -0.00 0.00 -0.45 0.01 0.01 -0.04 -0.01 0.00 21 1 -0.02 -0.04 0.02 0.06 0.07 -0.03 0.00 0.01 -0.01 22 1 -0.10 0.17 -0.08 0.19 -0.36 0.18 0.01 -0.03 0.02 23 1 0.15 0.04 -0.04 -0.32 -0.08 0.06 -0.03 -0.02 -0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 28 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 30 1 -0.00 -0.01 -0.00 -0.02 0.04 -0.01 0.00 -0.03 0.00 31 1 0.00 0.01 0.00 -0.00 0.00 0.03 0.01 -0.01 -0.02 32 1 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 -0.00 33 1 0.00 -0.01 0.00 -0.00 0.04 -0.01 0.00 -0.02 0.01 34 1 -0.01 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.02 35 6 0.00 0.01 0.01 -0.02 -0.02 0.01 -0.02 0.07 0.02 36 6 -0.00 -0.02 -0.01 0.01 0.02 -0.01 0.04 -0.13 -0.02 37 1 -0.08 0.01 -0.06 -0.03 -0.05 0.02 -0.45 0.11 -0.36 38 1 0.06 0.05 0.07 -0.08 -0.04 -0.01 0.42 0.33 0.46 39 1 -0.05 0.03 -0.01 0.10 0.01 0.09 -0.27 0.20 -0.05 40 1 0.02 -0.01 0.02 0.01 0.02 0.09 0.02 -0.01 0.03 61 62 63 A A A Frequencies -- 1089.9038 1097.5084 1099.9761 Red. masses -- 2.2446 1.9073 1.7098 Frc consts -- 1.5710 1.3536 1.2189 IR Inten -- 39.7752 7.4238 2.4854 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 2 6 -0.03 -0.02 -0.03 0.01 0.00 0.00 -0.04 -0.03 -0.05 3 6 0.03 0.01 0.02 -0.00 0.00 0.00 0.08 0.01 0.05 4 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.05 0.02 0.01 5 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 -0.05 -0.05 6 6 0.02 0.02 0.03 -0.00 -0.00 -0.00 0.05 0.04 0.07 7 6 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.10 0.04 0.00 8 1 -0.09 -0.01 -0.04 -0.00 -0.01 -0.01 -0.27 -0.04 -0.14 9 1 0.11 -0.01 0.03 -0.03 0.01 -0.00 0.25 -0.03 0.06 10 1 0.04 -0.12 -0.13 0.00 0.01 0.01 0.11 -0.32 -0.34 11 1 -0.06 -0.02 -0.04 -0.01 -0.01 -0.01 -0.18 -0.04 -0.10 12 1 0.19 -0.04 0.00 -0.03 0.01 0.01 0.47 -0.10 0.01 13 6 0.02 -0.00 0.00 -0.02 -0.02 0.01 -0.04 0.01 -0.00 14 6 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.03 15 6 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.05 0.01 -0.01 16 6 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.04 0.02 -0.01 17 6 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.01 -0.04 0.02 18 6 -0.02 -0.01 0.01 0.00 0.01 -0.00 0.05 0.03 -0.02 19 1 -0.03 -0.08 0.04 0.00 0.06 -0.03 0.07 0.21 -0.10 20 1 0.03 0.03 -0.02 0.03 0.01 -0.01 -0.10 -0.09 0.04 21 1 0.10 -0.06 0.03 -0.04 0.01 -0.01 -0.26 0.14 -0.07 22 1 -0.02 -0.06 0.03 0.02 0.06 -0.03 0.06 0.13 -0.07 23 1 0.06 0.05 -0.03 0.02 -0.01 -0.01 -0.16 -0.12 0.08 24 6 -0.10 0.19 0.11 -0.05 0.15 -0.01 0.01 -0.02 -0.01 25 6 -0.00 0.07 -0.05 0.04 -0.10 -0.02 0.00 -0.01 0.01 26 6 0.05 -0.07 -0.09 -0.01 -0.00 0.04 -0.01 0.01 0.01 27 6 -0.04 0.04 0.07 -0.00 0.07 -0.06 0.00 -0.00 -0.01 28 6 0.02 -0.02 -0.01 0.03 -0.12 0.03 -0.00 0.00 0.00 29 6 0.02 -0.07 -0.01 -0.05 0.06 0.09 -0.00 0.01 0.00 30 1 0.17 -0.58 0.09 -0.11 0.22 0.06 -0.02 0.06 -0.01 31 1 0.04 -0.08 -0.09 0.19 -0.34 -0.24 -0.00 0.01 0.01 32 1 -0.08 -0.06 0.30 0.08 0.25 -0.45 0.01 0.01 -0.03 33 1 0.15 -0.45 -0.03 -0.03 0.06 0.03 -0.01 0.05 0.00 34 1 0.02 0.03 -0.12 0.25 -0.38 -0.37 -0.01 -0.01 0.01 35 6 -0.05 -0.02 -0.03 -0.02 -0.01 -0.02 0.04 0.02 0.03 36 6 0.04 0.02 0.01 0.02 0.01 0.01 -0.04 -0.02 -0.01 37 1 -0.01 -0.02 0.01 0.01 -0.01 0.02 -0.00 0.02 -0.02 38 1 -0.01 -0.00 0.04 -0.01 -0.01 -0.00 0.03 0.02 -0.01 39 1 0.09 0.03 0.08 0.04 0.00 0.03 -0.09 -0.02 -0.08 40 1 -0.07 -0.01 -0.06 -0.03 -0.01 -0.04 0.05 0.05 0.05 64 65 66 A A A Frequencies -- 1101.2386 1110.2172 1115.4765 Red. masses -- 1.7874 2.6457 2.9022 Frc consts -- 1.2771 1.9214 2.1277 IR Inten -- 0.3636 20.7589 60.2371 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.03 0.02 0.01 -0.03 -0.03 -0.03 2 6 -0.07 -0.01 -0.04 0.27 -0.03 0.06 0.17 0.00 0.05 3 6 0.04 -0.00 0.02 0.03 0.04 0.06 -0.01 0.01 0.01 4 6 -0.00 0.01 0.00 -0.11 0.05 0.02 -0.05 0.02 0.00 5 6 -0.01 -0.02 -0.03 0.07 -0.03 -0.01 0.04 -0.00 0.01 6 6 0.03 0.02 0.04 -0.05 -0.01 -0.02 -0.04 -0.02 -0.04 7 6 -0.05 0.02 0.01 -0.05 -0.00 -0.03 -0.00 -0.01 -0.01 8 1 -0.08 0.01 -0.02 -0.39 -0.17 -0.32 -0.14 -0.07 -0.15 9 1 0.18 -0.03 0.03 -0.17 0.05 -0.02 -0.17 0.04 -0.03 10 1 0.04 -0.14 -0.15 0.13 -0.20 -0.18 0.04 -0.01 0.01 11 1 -0.02 -0.01 -0.01 -0.38 -0.05 -0.22 -0.15 -0.02 -0.09 12 1 0.28 -0.08 -0.01 -0.12 0.07 0.10 -0.20 0.09 0.03 13 6 0.07 -0.00 -0.00 -0.02 -0.05 0.03 0.12 0.17 -0.09 14 6 0.01 0.09 -0.05 0.02 0.02 -0.01 -0.03 0.01 -0.01 15 6 -0.08 -0.02 0.01 -0.01 0.01 -0.00 -0.05 -0.03 0.02 16 6 0.07 -0.03 0.01 0.01 -0.02 0.01 0.03 0.04 -0.02 17 6 -0.02 0.06 -0.03 0.00 0.04 -0.02 -0.01 -0.07 0.04 18 6 -0.08 -0.05 0.03 -0.03 -0.01 0.01 0.03 -0.01 0.01 19 1 -0.11 -0.36 0.18 -0.04 -0.03 0.02 0.03 -0.22 0.10 20 1 0.13 0.13 -0.06 0.13 0.09 -0.06 -0.23 -0.17 0.10 21 1 0.43 -0.24 0.11 0.11 -0.08 0.04 -0.01 0.06 -0.03 22 1 -0.10 -0.24 0.14 -0.01 0.03 -0.00 -0.07 -0.24 0.11 23 1 0.24 0.20 -0.12 0.16 0.08 -0.06 -0.26 -0.08 0.08 24 6 0.02 -0.03 -0.02 0.02 -0.05 -0.02 -0.02 0.06 0.02 25 6 0.00 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 26 6 -0.01 0.01 0.03 -0.01 0.01 0.02 0.01 -0.01 -0.02 27 6 0.01 -0.00 -0.02 0.01 -0.01 -0.00 -0.01 0.02 0.01 28 6 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.01 -0.02 0.00 29 6 -0.01 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 30 1 -0.05 0.16 -0.02 -0.02 0.07 -0.01 0.03 -0.09 0.03 31 1 0.01 -0.02 -0.01 -0.01 0.03 0.01 0.03 -0.05 -0.04 32 1 0.03 0.04 -0.12 0.01 -0.01 -0.00 -0.01 0.01 0.01 33 1 -0.04 0.10 0.01 -0.02 0.04 0.01 0.02 -0.08 -0.01 34 1 0.03 -0.05 -0.02 -0.02 0.03 0.04 0.04 -0.03 -0.05 35 6 0.05 0.02 0.02 -0.08 -0.03 -0.08 0.13 0.04 0.11 36 6 -0.04 -0.02 -0.00 0.08 0.03 0.02 -0.14 -0.03 -0.02 37 1 0.01 0.03 -0.02 -0.02 -0.01 0.01 0.13 0.03 0.05 38 1 0.03 0.01 -0.02 0.02 0.01 0.06 -0.04 -0.04 -0.16 39 1 -0.10 -0.02 -0.09 0.13 0.05 0.11 -0.20 -0.12 -0.21 40 1 0.06 0.03 0.06 -0.15 -0.09 -0.25 0.24 0.10 0.35 67 68 69 A A A Frequencies -- 1122.6440 1182.7952 1184.3780 Red. masses -- 2.8266 1.1471 1.1400 Frc consts -- 2.0989 0.9455 0.9422 IR Inten -- 30.5890 0.0711 0.2834 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.06 -0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.00 4 6 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.04 5 6 -0.02 -0.00 -0.01 -0.00 0.01 0.01 -0.02 0.05 0.05 6 6 0.02 0.01 0.02 0.01 -0.00 -0.00 0.04 -0.02 -0.00 7 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 8 1 0.02 0.02 0.03 -0.01 -0.01 -0.01 -0.08 -0.04 -0.07 9 1 0.09 -0.02 0.01 0.05 -0.02 -0.00 0.38 -0.14 -0.03 10 1 -0.01 -0.03 -0.04 -0.02 0.05 0.05 -0.15 0.43 0.46 11 1 0.04 0.01 0.03 -0.04 -0.02 -0.04 -0.37 -0.16 -0.34 12 1 0.09 -0.03 -0.00 0.02 -0.01 -0.00 0.21 -0.08 -0.02 13 6 0.14 0.19 -0.12 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.06 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.01 16 6 0.02 0.05 -0.03 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 -0.00 -0.09 0.04 -0.00 -0.00 0.00 0.01 0.01 -0.00 18 6 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.03 -0.22 0.10 0.00 0.00 -0.00 -0.00 -0.03 0.02 20 1 -0.24 -0.19 0.12 -0.01 -0.01 0.00 0.09 0.04 -0.02 21 1 -0.05 0.09 -0.05 0.02 -0.01 0.01 -0.12 0.07 -0.03 22 1 -0.08 -0.24 0.12 0.00 0.02 -0.01 -0.00 -0.09 0.05 23 1 -0.32 -0.13 0.08 -0.01 -0.00 0.00 0.03 0.01 -0.01 24 6 0.02 -0.04 -0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.01 -0.02 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 26 6 -0.01 0.01 0.02 -0.01 0.05 -0.01 0.00 -0.00 0.00 27 6 0.01 -0.01 -0.01 -0.02 -0.03 0.07 0.00 0.00 -0.01 28 6 -0.00 0.01 0.00 0.03 -0.03 -0.04 -0.00 0.00 0.00 29 6 -0.01 0.02 0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 30 1 -0.04 0.12 -0.02 -0.05 0.18 -0.04 0.01 -0.02 0.00 31 1 -0.00 0.01 0.00 0.22 -0.28 -0.37 -0.02 0.03 0.04 32 1 0.02 0.02 -0.07 -0.13 -0.27 0.60 0.01 0.03 -0.06 33 1 -0.03 0.08 0.01 -0.10 0.43 -0.08 0.01 -0.05 0.01 34 1 -0.00 -0.02 -0.00 0.06 -0.07 -0.10 -0.01 0.01 0.01 35 6 -0.12 -0.04 -0.13 0.00 0.00 -0.00 -0.00 -0.00 -0.00 36 6 0.13 0.03 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 37 1 -0.05 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.04 0.02 0.11 0.00 0.00 -0.00 0.00 0.00 0.00 39 1 0.18 0.09 0.17 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 1 -0.26 -0.15 -0.47 0.00 -0.00 0.00 -0.01 0.01 -0.01 70 71 72 A A A Frequencies -- 1185.0931 1204.0491 1207.8558 Red. masses -- 1.1417 1.1592 1.1580 Frc consts -- 0.9447 0.9901 0.9954 IR Inten -- 0.4752 5.3233 7.6449 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 3 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 0.02 0.01 4 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.03 0.01 0.03 5 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 6 6 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.06 -0.02 0.00 7 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.05 -0.02 -0.04 8 1 -0.02 -0.01 -0.01 0.08 0.03 0.07 -0.35 -0.15 -0.29 9 1 0.08 -0.03 -0.01 -0.13 0.05 0.01 0.52 -0.19 -0.03 10 1 -0.03 0.09 0.10 0.00 -0.01 -0.01 -0.01 0.03 0.03 11 1 -0.08 -0.04 -0.07 -0.07 -0.03 -0.06 0.28 0.12 0.25 12 1 0.05 -0.02 -0.00 0.10 -0.04 -0.01 -0.43 0.15 0.04 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 15 6 0.00 0.05 -0.02 -0.00 0.00 -0.00 0.00 0.01 -0.00 16 6 0.06 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.05 -0.02 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 18 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 19 1 0.01 0.14 -0.07 -0.00 -0.02 0.01 -0.00 -0.09 0.04 20 1 -0.43 -0.20 0.11 0.03 0.01 -0.01 0.08 0.04 -0.02 21 1 0.54 -0.31 0.15 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.02 0.43 -0.23 0.00 0.02 -0.01 0.01 0.09 -0.05 23 1 -0.15 -0.06 0.05 -0.02 -0.01 0.00 -0.08 -0.04 0.02 24 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.03 -0.04 -0.05 0.01 -0.01 -0.01 26 6 0.00 -0.00 0.00 -0.02 0.06 -0.00 -0.00 0.01 -0.00 27 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 -0.00 0.00 0.00 -0.02 0.03 0.03 -0.00 0.01 0.01 29 6 -0.00 -0.00 0.00 0.01 -0.05 0.01 0.00 -0.01 0.00 30 1 0.00 -0.01 0.00 0.12 -0.45 0.09 0.03 -0.11 0.02 31 1 -0.02 0.02 0.03 -0.19 0.25 0.31 -0.04 0.05 0.07 32 1 0.01 0.02 -0.04 -0.01 -0.01 0.02 -0.00 0.00 0.00 33 1 0.01 -0.02 0.00 -0.13 0.51 -0.08 -0.03 0.11 -0.02 34 1 -0.00 0.00 0.00 0.21 -0.27 -0.34 0.05 -0.06 -0.07 35 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 40 1 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1212.8033 1303.3747 1308.9499 Red. masses -- 1.1576 4.1494 4.1330 Frc consts -- 1.0032 4.1531 4.1722 IR Inten -- 2.7039 0.8674 5.2864 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 2 6 0.00 -0.00 -0.00 0.01 -0.04 -0.03 -0.07 0.22 0.24 3 6 -0.01 0.00 0.00 -0.02 0.01 0.01 0.14 -0.08 -0.04 4 6 0.01 0.00 0.01 0.02 0.01 0.02 -0.11 -0.06 -0.12 5 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.03 0.09 0.10 6 6 0.01 -0.00 0.00 -0.02 0.01 0.00 0.16 -0.08 -0.03 7 6 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.09 -0.07 -0.12 8 1 -0.07 -0.03 -0.06 0.01 0.01 0.02 -0.20 -0.13 -0.22 9 1 0.09 -0.03 -0.01 0.06 -0.02 -0.00 -0.39 0.14 0.00 10 1 -0.00 0.01 0.01 -0.01 0.02 0.03 0.05 -0.13 -0.14 11 1 0.05 0.02 0.04 -0.04 -0.01 -0.04 0.32 0.12 0.26 12 1 -0.08 0.03 0.01 -0.04 0.02 0.01 0.25 -0.13 -0.04 13 6 -0.01 -0.01 0.00 0.22 -0.13 0.06 -0.01 0.01 0.00 14 6 0.06 0.02 -0.01 -0.14 -0.03 0.02 0.01 0.00 -0.00 15 6 -0.01 -0.04 0.02 -0.01 0.12 -0.06 0.00 -0.01 0.00 16 6 -0.00 -0.01 0.00 0.09 -0.05 0.03 -0.00 0.00 -0.00 17 6 -0.04 -0.02 0.01 -0.12 -0.04 0.03 0.01 0.00 -0.00 18 6 0.00 0.05 -0.03 -0.02 0.12 -0.06 0.00 -0.00 0.00 19 1 0.02 0.45 -0.23 -0.02 0.22 -0.10 0.00 -0.02 0.01 20 1 -0.42 -0.20 0.11 0.26 0.13 -0.08 -0.01 -0.01 0.00 21 1 -0.00 -0.01 0.00 -0.16 0.09 -0.05 0.01 -0.00 0.00 22 1 -0.03 -0.42 0.22 -0.03 -0.27 0.14 0.00 0.01 -0.01 23 1 0.43 0.19 -0.12 -0.20 -0.05 0.05 0.01 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.04 -0.09 0.21 -0.01 -0.04 0.09 25 6 0.00 -0.00 -0.00 0.05 -0.04 -0.10 0.02 -0.02 -0.04 26 6 -0.00 0.01 0.00 -0.02 0.11 -0.03 -0.01 0.05 -0.01 27 6 -0.00 0.00 0.00 -0.02 -0.04 0.08 -0.01 -0.02 0.04 28 6 -0.00 0.00 0.00 0.05 -0.05 -0.09 0.02 -0.03 -0.05 29 6 0.00 -0.00 0.00 -0.02 0.10 -0.05 -0.01 0.05 -0.02 30 1 0.01 -0.04 0.01 -0.05 0.23 -0.07 -0.01 0.07 -0.02 31 1 -0.02 0.02 0.03 -0.13 0.19 0.21 -0.06 0.08 0.10 32 1 -0.00 0.00 0.00 0.03 0.06 -0.13 0.01 0.03 -0.06 33 1 -0.01 0.05 -0.01 0.07 -0.28 0.04 0.03 -0.13 0.02 34 1 0.02 -0.03 -0.03 0.10 -0.10 -0.18 0.03 -0.03 -0.05 35 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.06 0.01 0.00 0.06 36 6 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.00 0.01 -0.03 37 1 -0.00 -0.00 0.00 0.05 0.05 0.01 -0.03 -0.06 0.00 38 1 -0.00 -0.00 0.00 0.07 0.02 -0.02 -0.06 -0.01 0.04 39 1 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.07 0.02 0.07 40 1 -0.00 -0.01 -0.01 0.12 0.02 0.19 -0.12 -0.05 -0.20 76 77 78 A A A Frequencies -- 1311.3257 1322.8115 1352.0347 Red. masses -- 4.6210 1.8679 1.5082 Frc consts -- 4.6817 1.9258 1.6244 IR Inten -- 3.7488 12.4482 2.7580 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.00 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 2 6 0.02 -0.06 -0.07 0.01 -0.03 -0.04 0.00 -0.02 -0.02 3 6 -0.04 0.02 0.01 -0.02 0.01 0.00 0.07 -0.02 0.01 4 6 0.03 0.02 0.03 0.02 0.01 0.02 -0.03 -0.00 -0.01 5 6 0.01 -0.02 -0.03 0.01 -0.02 -0.02 -0.02 0.04 0.04 6 6 -0.04 0.02 0.01 -0.03 0.01 0.00 0.03 -0.00 0.01 7 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.06 -0.01 -0.03 8 1 0.05 0.03 0.05 0.03 0.02 0.03 0.26 0.13 0.25 9 1 0.10 -0.03 -0.00 0.05 -0.02 -0.00 0.12 -0.04 0.00 10 1 -0.01 0.04 0.04 -0.01 0.02 0.02 0.04 -0.12 -0.13 11 1 -0.08 -0.03 -0.06 -0.05 -0.02 -0.04 -0.12 -0.04 -0.10 12 1 -0.07 0.04 0.01 -0.02 0.00 0.01 -0.33 0.13 0.05 13 6 -0.21 0.13 -0.05 0.02 -0.01 0.01 -0.00 0.00 0.00 14 6 0.13 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 15 6 0.01 -0.12 0.06 -0.00 0.01 -0.01 0.00 -0.00 0.00 16 6 -0.10 0.06 -0.03 0.01 -0.01 0.00 -0.00 0.00 -0.00 17 6 0.13 0.04 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.00 18 6 0.02 -0.12 0.06 -0.00 0.01 -0.01 -0.00 -0.00 0.00 19 1 0.02 -0.18 0.09 -0.00 -0.00 0.01 0.00 0.01 -0.01 20 1 -0.26 -0.13 0.08 0.03 0.02 -0.01 -0.00 -0.00 0.00 21 1 0.14 -0.08 0.04 -0.02 0.01 -0.00 0.00 -0.00 0.00 22 1 0.03 0.26 -0.13 -0.00 -0.03 0.02 0.00 0.00 -0.00 23 1 0.16 0.04 -0.04 0.00 0.01 0.01 -0.01 -0.00 0.00 24 6 -0.06 -0.11 0.23 -0.00 -0.00 0.02 -0.01 -0.02 0.04 25 6 0.06 -0.06 -0.11 0.00 -0.01 -0.01 -0.04 0.07 0.05 26 6 -0.03 0.13 -0.04 -0.00 0.01 -0.00 0.01 -0.03 -0.01 27 6 -0.02 -0.04 0.10 -0.00 -0.00 0.01 0.02 0.04 -0.07 28 6 0.06 -0.06 -0.11 0.01 -0.01 -0.01 -0.01 0.03 0.01 29 6 -0.02 0.12 -0.05 -0.00 0.01 -0.00 0.03 -0.09 -0.01 30 1 -0.05 0.22 -0.07 -0.00 0.00 -0.00 -0.11 0.45 -0.11 31 1 -0.14 0.21 0.24 -0.01 0.01 0.01 -0.08 0.12 0.13 32 1 0.03 0.07 -0.14 0.00 0.01 -0.01 -0.05 -0.09 0.21 33 1 0.08 -0.31 0.04 0.01 -0.02 0.00 0.04 -0.16 0.01 34 1 0.09 -0.10 -0.17 0.00 -0.00 -0.00 0.22 -0.26 -0.38 35 6 0.00 -0.00 -0.01 0.07 0.03 0.22 0.00 0.00 0.00 36 6 -0.01 -0.00 0.00 0.00 0.02 -0.10 -0.00 -0.00 -0.00 37 1 0.03 0.01 0.00 -0.18 -0.18 -0.03 0.00 -0.00 0.00 38 1 0.02 0.01 -0.00 -0.24 -0.06 0.10 -0.00 0.00 0.00 39 1 0.00 -0.00 0.01 0.13 0.07 0.13 0.00 0.00 0.01 40 1 0.02 0.01 0.04 -0.39 -0.18 -0.74 -0.00 -0.01 -0.02 79 80 81 A A A Frequencies -- 1354.1358 1361.4256 1417.2743 Red. masses -- 1.4975 1.4282 1.1863 Frc consts -- 1.6179 1.5597 1.4040 IR Inten -- 4.1382 1.9587 8.9038 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.03 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.10 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.03 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.05 -0.06 0.00 -0.01 -0.01 0.00 -0.00 -0.00 6 6 -0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.07 0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.00 8 1 -0.34 -0.17 -0.33 -0.04 -0.02 -0.03 -0.00 -0.00 -0.00 9 1 -0.16 0.05 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 10 1 -0.05 0.15 0.17 -0.01 0.02 0.02 0.00 -0.00 -0.00 11 1 0.17 0.06 0.13 0.02 0.01 0.01 -0.01 -0.00 -0.00 12 1 0.44 -0.17 -0.06 0.06 -0.02 -0.01 0.01 -0.00 -0.00 13 6 0.01 -0.00 0.00 -0.05 0.03 -0.01 0.00 -0.00 -0.00 14 6 0.01 0.01 -0.01 -0.07 -0.06 0.03 -0.00 -0.00 0.00 15 6 -0.00 -0.01 0.00 0.01 0.03 -0.01 0.00 0.00 -0.00 16 6 -0.01 0.01 -0.00 0.08 -0.05 0.02 0.00 -0.00 0.00 17 6 0.01 0.00 -0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.01 0.01 0.03 0.09 -0.05 -0.00 0.00 -0.00 19 1 -0.00 0.07 -0.04 -0.00 -0.54 0.29 -0.00 -0.01 0.00 20 1 0.02 0.01 -0.01 -0.20 -0.11 0.06 -0.00 -0.00 0.00 21 1 0.03 -0.02 0.01 -0.24 0.14 -0.07 -0.01 0.00 -0.00 22 1 -0.00 -0.02 0.01 0.03 0.20 -0.10 0.00 0.01 -0.00 23 1 -0.08 -0.03 0.02 0.56 0.23 -0.14 0.01 0.00 -0.01 24 6 -0.01 -0.01 0.03 -0.00 -0.00 0.01 0.00 -0.00 -0.00 25 6 -0.03 0.05 0.04 -0.00 0.01 0.01 -0.00 0.00 -0.00 26 6 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 27 6 0.01 0.03 -0.06 0.00 0.00 -0.01 -0.00 0.00 -0.00 28 6 -0.01 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.02 -0.07 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 30 1 -0.08 0.33 -0.08 -0.01 0.05 -0.01 -0.00 0.00 -0.00 31 1 -0.06 0.09 0.10 -0.01 0.02 0.02 0.01 -0.01 -0.01 32 1 -0.03 -0.07 0.16 -0.01 -0.01 0.03 0.00 0.01 -0.01 33 1 0.03 -0.12 0.01 0.01 -0.03 0.00 -0.00 0.02 -0.00 34 1 0.17 -0.20 -0.28 0.03 -0.03 -0.05 -0.00 0.00 0.00 35 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 36 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.04 -0.07 37 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.56 0.08 0.12 38 1 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.32 0.34 0.24 39 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.30 0.06 0.52 40 1 -0.01 -0.00 -0.01 0.01 0.00 0.02 0.00 -0.01 -0.02 82 83 84 A A A Frequencies -- 1467.7825 1470.4887 1471.6119 Red. masses -- 2.0153 2.0439 2.0514 Frc consts -- 2.5581 2.6039 2.6175 IR Inten -- 15.6990 3.1104 25.1759 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.01 0.02 0.01 0.02 -0.05 -0.06 0.03 -0.08 -0.08 3 6 -0.01 -0.01 -0.01 0.03 0.03 0.04 0.04 0.03 0.06 4 6 0.02 0.00 0.01 -0.08 -0.00 -0.03 -0.11 -0.00 -0.05 5 6 -0.00 0.01 0.01 0.01 -0.04 -0.04 0.02 -0.06 -0.06 6 6 -0.02 0.00 -0.01 0.08 -0.01 0.02 0.11 -0.01 0.03 7 6 0.01 -0.01 -0.00 -0.05 0.03 0.01 -0.07 0.04 0.02 8 1 -0.00 -0.01 -0.02 0.01 0.06 0.07 0.02 0.08 0.10 9 1 0.06 -0.03 -0.01 -0.24 0.12 0.05 -0.33 0.17 0.07 10 1 0.02 -0.06 -0.07 -0.08 0.24 0.26 -0.12 0.34 0.36 11 1 -0.05 -0.03 -0.06 0.17 0.11 0.20 0.23 0.15 0.27 12 1 0.01 -0.01 -0.02 -0.04 0.06 0.05 -0.06 0.07 0.08 13 6 -0.07 0.04 -0.02 -0.08 0.05 -0.02 0.05 -0.03 0.01 14 6 0.01 -0.05 0.03 0.02 -0.06 0.03 -0.01 0.03 -0.02 15 6 0.04 0.07 -0.04 0.05 0.08 -0.04 -0.03 -0.04 0.02 16 6 -0.05 0.03 -0.01 -0.06 0.03 -0.02 0.03 -0.02 0.01 17 6 -0.06 -0.06 0.04 -0.06 -0.07 0.04 0.03 0.04 -0.02 18 6 0.06 0.01 -0.01 0.06 0.02 -0.01 -0.04 -0.01 0.01 19 1 0.06 -0.07 0.03 0.07 -0.09 0.05 -0.04 0.05 -0.03 20 1 0.28 0.08 -0.05 0.30 0.08 -0.05 -0.16 -0.05 0.03 21 1 0.32 -0.19 0.09 0.36 -0.21 0.10 -0.20 0.12 -0.06 22 1 0.03 -0.27 0.14 0.03 -0.30 0.16 -0.02 0.16 -0.08 23 1 0.09 -0.03 0.01 0.10 -0.03 0.01 -0.06 0.01 -0.01 24 6 0.02 0.04 -0.10 -0.02 -0.03 0.06 0.01 0.02 -0.06 25 6 0.01 -0.07 0.03 -0.00 0.04 -0.02 0.01 -0.04 0.02 26 6 -0.04 0.10 0.02 0.02 -0.06 -0.01 -0.03 0.06 0.02 27 6 0.02 0.03 -0.07 -0.01 -0.02 0.04 0.01 0.02 -0.05 28 6 0.05 -0.09 -0.05 -0.02 0.05 0.02 0.03 -0.06 -0.02 29 6 -0.03 0.03 0.06 0.02 -0.02 -0.04 -0.02 0.02 0.04 30 1 -0.01 -0.07 0.09 -0.00 0.05 -0.05 -0.00 -0.06 0.06 31 1 -0.15 0.16 0.30 0.08 -0.08 -0.16 -0.09 0.09 0.17 32 1 -0.09 -0.20 0.44 0.05 0.11 -0.25 -0.06 -0.12 0.26 33 1 0.07 -0.35 0.12 -0.04 0.20 -0.07 0.04 -0.21 0.07 34 1 -0.03 -0.02 0.11 0.02 0.01 -0.07 -0.02 -0.01 0.07 35 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 36 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.02 0.03 -0.01 38 1 0.02 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 39 1 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.01 0.03 0.03 40 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 85 86 87 A A A Frequencies -- 1484.0151 1509.2189 1515.6930 Red. masses -- 1.0455 1.0477 1.9735 Frc consts -- 1.3566 1.4061 2.6712 IR Inten -- 3.6904 3.6442 2.3831 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 9 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 11 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 19 1 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.02 0.01 20 1 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 21 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.01 23 1 0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.03 -0.01 0.01 24 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.10 0.03 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.04 -0.12 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.11 0.07 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.08 0.02 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.03 -0.11 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.12 0.06 30 1 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.13 0.45 -0.04 31 1 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.19 0.29 0.29 32 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.09 0.04 33 1 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.12 0.43 -0.02 34 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.22 0.32 0.33 35 6 0.01 -0.01 0.00 0.00 -0.00 -0.03 0.00 0.00 -0.00 36 6 0.03 -0.05 0.00 0.03 0.01 -0.04 0.00 0.00 -0.00 37 1 0.26 0.45 -0.22 0.27 -0.38 0.33 0.02 -0.02 0.02 38 1 -0.35 -0.28 -0.08 -0.33 0.04 0.61 -0.03 -0.00 0.04 39 1 -0.30 0.55 0.27 -0.31 0.17 -0.25 -0.02 0.01 -0.02 40 1 -0.00 0.01 0.00 0.04 0.02 0.06 0.01 -0.00 0.00 88 89 90 A A A Frequencies -- 1517.9892 1522.7155 1609.9829 Red. masses -- 2.0035 1.9790 4.8928 Frc consts -- 2.7201 2.7036 7.4722 IR Inten -- 9.3159 5.6108 0.2631 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.11 -0.01 0.03 -0.00 0.00 -0.00 -0.02 0.05 0.05 3 6 -0.11 0.07 0.04 0.00 -0.00 -0.00 0.05 -0.04 -0.02 4 6 -0.05 -0.07 -0.10 0.00 0.00 0.00 -0.01 0.04 0.04 5 6 0.08 0.01 0.04 -0.00 0.00 -0.00 0.04 -0.08 -0.08 6 6 -0.10 0.06 0.04 0.00 -0.00 -0.00 -0.04 0.05 0.04 7 6 -0.06 -0.06 -0.10 0.00 0.00 0.00 -0.01 -0.04 -0.05 8 1 0.40 0.13 0.30 -0.01 -0.00 -0.01 0.10 0.01 0.05 9 1 0.44 -0.14 0.01 -0.01 0.00 -0.00 0.09 0.00 0.04 10 1 0.11 -0.03 0.01 -0.00 -0.00 -0.00 -0.03 0.12 0.13 11 1 0.36 0.10 0.26 -0.01 -0.00 -0.01 -0.05 0.03 0.01 12 1 0.45 -0.13 0.00 -0.01 0.00 -0.00 -0.09 0.02 -0.01 13 6 -0.00 -0.00 0.00 -0.05 -0.08 0.05 -0.09 0.04 -0.02 14 6 0.00 -0.00 -0.00 0.13 0.02 -0.01 0.09 0.01 -0.01 15 6 0.00 0.00 -0.00 -0.04 0.11 -0.06 -0.07 0.05 -0.03 16 6 -0.00 -0.00 0.00 -0.04 -0.07 0.04 0.14 -0.08 0.04 17 6 0.00 -0.00 0.00 0.13 0.02 -0.01 -0.09 0.02 -0.01 18 6 -0.00 0.00 -0.00 -0.04 0.11 -0.06 0.04 -0.06 0.03 19 1 -0.00 -0.01 0.01 -0.08 -0.42 0.23 0.05 0.11 -0.06 20 1 -0.01 -0.01 0.00 -0.38 -0.22 0.13 0.03 0.09 -0.05 21 1 0.00 -0.01 0.00 -0.07 -0.07 0.04 -0.21 0.12 -0.06 22 1 -0.00 -0.01 0.01 -0.08 -0.38 0.20 -0.08 -0.05 0.03 23 1 -0.01 -0.01 0.00 -0.42 -0.24 0.14 -0.13 -0.10 0.05 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 0.07 -0.18 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.07 0.03 0.16 26 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 0.09 -0.14 27 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.06 -0.11 0.28 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.06 0.02 -0.17 29 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.12 0.10 30 1 -0.00 0.00 0.00 0.01 -0.03 0.00 -0.09 0.23 0.04 31 1 -0.00 0.00 0.01 0.01 -0.02 -0.02 -0.07 0.20 0.03 32 1 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.08 0.20 -0.42 33 1 -0.00 0.00 0.00 0.01 -0.03 0.00 0.08 -0.11 -0.12 34 1 -0.01 0.00 0.00 0.01 -0.02 -0.02 0.13 -0.22 -0.16 35 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 36 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.00 0.00 -0.00 -0.02 0.02 -0.02 0.01 0.01 -0.00 38 1 0.00 0.00 -0.00 0.02 -0.00 -0.04 0.00 -0.00 -0.01 39 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.01 40 1 -0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 91 92 93 A A A Frequencies -- 1611.0709 1611.7070 1623.9238 Red. masses -- 4.9424 4.9505 5.0957 Frc consts -- 7.5582 7.5766 7.9174 IR Inten -- 0.1122 0.9992 0.2083 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.05 -0.13 -0.14 -0.03 0.07 0.07 -0.01 -0.01 -0.01 3 6 -0.12 0.09 0.07 0.07 -0.05 -0.03 0.01 0.00 0.01 4 6 0.01 -0.11 -0.13 -0.01 0.05 0.06 -0.02 -0.01 -0.02 5 6 -0.08 0.21 0.22 0.05 -0.11 -0.11 0.01 0.01 0.01 6 6 0.10 -0.12 -0.11 -0.06 0.06 0.05 -0.02 -0.00 -0.01 7 6 0.04 0.09 0.13 -0.01 -0.05 -0.06 0.02 0.01 0.02 8 1 -0.26 -0.03 -0.14 0.13 0.01 0.06 -0.03 -0.01 -0.03 9 1 -0.19 -0.02 -0.10 0.12 0.00 0.05 0.02 -0.01 -0.01 10 1 0.10 -0.31 -0.34 -0.04 0.16 0.18 0.02 -0.01 -0.01 11 1 0.16 -0.05 -0.00 -0.07 0.03 0.01 0.02 0.01 0.02 12 1 0.24 -0.04 0.04 -0.13 0.03 -0.02 -0.01 0.01 0.01 13 6 -0.11 0.06 -0.02 -0.15 0.08 -0.03 0.00 -0.01 0.00 14 6 0.12 0.01 -0.01 0.16 0.02 -0.01 0.00 0.01 -0.00 15 6 -0.08 0.06 -0.03 -0.11 0.07 -0.04 0.00 -0.01 0.01 16 6 0.17 -0.09 0.04 0.23 -0.11 0.05 -0.00 0.01 -0.00 17 6 -0.12 0.02 -0.01 -0.16 0.02 -0.01 -0.00 -0.01 0.00 18 6 0.05 -0.07 0.04 0.07 -0.09 0.05 0.00 0.01 -0.01 19 1 0.07 0.14 -0.08 0.09 0.17 -0.09 0.00 -0.02 0.01 20 1 0.06 0.11 -0.06 0.09 0.15 -0.08 0.01 0.00 -0.00 21 1 -0.25 0.15 -0.07 -0.33 0.21 -0.10 0.01 -0.00 0.00 22 1 -0.10 -0.05 0.03 -0.13 -0.05 0.03 0.00 0.02 -0.01 23 1 -0.15 -0.12 0.07 -0.21 -0.15 0.09 -0.00 0.00 -0.00 24 6 -0.00 -0.00 -0.01 -0.03 -0.05 0.12 -0.05 0.14 0.02 25 6 -0.01 0.01 0.01 0.05 -0.03 -0.11 0.10 -0.20 -0.12 26 6 0.00 -0.00 -0.01 -0.02 -0.05 0.09 -0.09 0.29 0.00 27 6 -0.00 -0.00 0.01 0.04 0.07 -0.18 0.05 -0.14 -0.02 28 6 0.01 -0.00 -0.01 -0.04 -0.00 0.12 -0.12 0.22 0.14 29 6 -0.00 -0.00 0.01 0.00 0.07 -0.07 0.09 -0.28 -0.01 30 1 -0.01 0.01 0.00 0.06 -0.14 -0.03 -0.07 0.36 -0.15 31 1 -0.01 0.01 0.01 0.06 -0.14 -0.04 0.15 -0.14 -0.33 32 1 0.00 0.01 -0.02 -0.05 -0.13 0.26 0.07 -0.13 -0.10 33 1 0.00 0.01 -0.01 -0.05 0.05 0.08 0.07 -0.38 0.13 34 1 0.01 -0.01 -0.02 -0.08 0.14 0.10 -0.14 0.11 0.29 35 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 36 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 38 1 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1627.2110 1627.7610 2949.5486 Red. masses -- 5.1376 5.0923 1.0619 Frc consts -- 8.0148 7.9495 5.4429 IR Inten -- 0.4317 0.0877 128.9656 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.13 0.01 0.06 -0.05 -0.00 -0.02 -0.00 0.00 0.00 3 6 -0.24 0.04 -0.05 0.09 -0.02 0.02 0.00 -0.00 0.00 4 6 0.23 0.05 0.15 -0.09 -0.02 -0.06 0.00 -0.00 -0.00 5 6 -0.13 -0.01 -0.06 0.05 0.00 0.02 0.00 0.00 0.00 6 6 0.26 -0.05 0.04 -0.10 0.02 -0.02 0.00 0.00 0.00 7 6 -0.23 -0.04 -0.14 0.09 0.01 0.05 0.00 -0.00 -0.00 8 1 0.21 0.16 0.26 -0.08 -0.06 -0.10 0.00 -0.00 -0.00 9 1 -0.30 0.17 0.08 0.12 -0.07 -0.03 -0.00 -0.00 -0.00 10 1 -0.16 0.02 -0.03 0.06 -0.01 0.01 -0.00 0.00 -0.00 11 1 -0.22 -0.15 -0.27 0.09 0.06 0.10 -0.00 0.00 0.00 12 1 0.26 -0.16 -0.09 -0.10 0.06 0.04 -0.00 0.00 -0.00 13 6 0.01 0.05 -0.03 0.06 0.12 -0.07 -0.00 0.00 -0.00 14 6 -0.06 -0.06 0.03 -0.17 -0.16 0.09 0.00 -0.00 0.00 15 6 0.02 0.10 -0.05 0.06 0.24 -0.13 -0.00 -0.00 -0.00 16 6 -0.01 -0.05 0.03 -0.04 -0.12 0.06 -0.00 -0.00 0.00 17 6 0.06 0.06 -0.04 0.18 0.16 -0.09 0.00 -0.00 0.00 18 6 -0.03 -0.10 0.05 -0.07 -0.23 0.13 -0.00 -0.00 0.00 19 1 -0.01 0.14 -0.08 -0.05 0.34 -0.18 0.00 0.00 -0.00 20 1 -0.13 -0.02 0.01 -0.34 -0.06 0.05 -0.00 0.00 -0.00 21 1 -0.07 -0.02 0.01 -0.13 -0.09 0.05 0.00 0.00 -0.00 22 1 0.01 -0.13 0.07 0.04 -0.33 0.17 0.00 -0.00 0.00 23 1 0.12 0.02 -0.01 0.33 0.06 -0.04 0.00 0.00 0.00 24 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.02 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 26 6 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 28 6 -0.01 0.02 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 29 6 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 -0.00 0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 1 0.01 -0.01 -0.03 0.00 -0.01 -0.00 0.00 -0.00 0.00 32 1 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 33 1 0.01 -0.03 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.01 0.01 0.03 -0.01 0.01 0.01 0.00 0.00 -0.00 35 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 36 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 -0.05 0.03 37 1 0.01 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.10 -0.11 38 1 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.49 0.78 -0.32 39 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.11 0.09 40 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 3018.0558 3054.1451 3146.8759 Red. masses -- 1.0722 1.0982 1.0846 Frc consts -- 5.7539 6.0352 6.3282 IR Inten -- 44.4964 29.1715 9.0846 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 30 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.14 31 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.03 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 35 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.03 0.04 36 6 0.00 -0.07 -0.03 -0.05 -0.02 0.07 -0.00 -0.00 0.01 37 1 -0.25 0.42 0.66 0.16 -0.30 -0.43 0.01 -0.02 -0.03 38 1 -0.10 0.14 -0.07 -0.04 0.04 0.01 -0.00 0.00 -0.00 39 1 0.35 0.30 -0.28 0.53 0.49 -0.42 0.04 0.03 -0.03 40 1 -0.00 -0.00 -0.00 -0.05 -0.03 0.03 0.79 0.37 -0.46 100 101 102 A A A Frequencies -- 3149.8061 3157.1986 3159.8115 Red. masses -- 1.0870 1.0861 1.0854 Frc consts -- 6.3537 6.3787 6.3847 IR Inten -- 1.1982 2.1756 0.2744 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.02 10 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.03 0.00 -0.01 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 12 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 -0.02 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.02 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.19 -0.01 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.22 0.38 -0.20 21 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.31 -0.43 0.24 22 1 -0.00 0.00 0.00 0.02 -0.00 0.00 0.55 -0.03 0.00 23 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.13 0.22 -0.11 24 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.01 0.01 0.00 -0.03 0.03 -0.00 0.00 -0.00 26 6 0.01 -0.00 -0.01 0.02 -0.00 -0.05 -0.00 0.00 0.00 27 6 -0.01 0.02 0.01 -0.01 0.03 0.01 0.00 -0.00 -0.00 28 6 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 29 6 0.02 -0.01 -0.07 -0.01 0.00 0.03 0.00 -0.00 -0.00 30 1 -0.29 0.07 0.80 0.11 -0.03 -0.32 -0.00 0.00 0.01 31 1 -0.01 0.30 -0.24 -0.00 0.08 -0.06 0.00 -0.00 0.00 32 1 0.08 -0.18 -0.06 0.15 -0.35 -0.13 -0.01 0.01 0.01 33 1 -0.06 0.01 0.16 -0.24 0.05 0.63 0.01 -0.00 -0.02 34 1 -0.00 0.08 -0.06 -0.01 0.39 -0.31 0.00 -0.01 0.01 35 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.13 -0.06 0.07 0.01 0.01 -0.01 -0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 3160.3119 3166.3021 3167.9371 Red. masses -- 1.0857 1.0896 1.0877 Frc consts -- 6.3890 6.4359 6.4313 IR Inten -- 0.1329 1.6668 3.8024 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.05 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.07 0.07 0.05 -0.01 0.01 0.01 0.00 -0.00 -0.00 9 1 -0.13 -0.27 -0.38 -0.00 -0.00 -0.00 0.00 0.01 0.01 10 1 0.62 -0.02 0.22 -0.01 0.00 -0.00 -0.01 0.00 -0.00 11 1 -0.36 0.32 0.24 0.01 -0.01 -0.00 -0.01 0.01 0.00 12 1 -0.04 -0.09 -0.13 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 0.01 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.02 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.00 0.00 19 1 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.32 0.02 0.00 20 1 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.29 -0.48 0.25 21 1 -0.02 -0.02 0.01 0.01 0.01 -0.01 0.05 0.08 -0.04 22 1 0.03 -0.00 0.00 0.02 -0.00 0.00 0.53 -0.03 0.00 23 1 -0.01 0.01 -0.01 -0.02 0.03 -0.01 -0.21 0.36 -0.17 24 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 0.00 -0.00 0.00 -0.04 0.03 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 27 6 0.00 -0.00 -0.00 0.02 -0.04 -0.01 -0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.04 -0.03 0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.00 30 1 -0.00 0.00 0.00 -0.09 0.03 0.26 0.01 -0.00 -0.01 31 1 0.00 -0.00 0.00 0.02 -0.43 0.34 -0.00 0.03 -0.02 32 1 -0.00 0.01 0.00 -0.20 0.46 0.16 0.01 -0.02 -0.01 33 1 0.00 -0.00 -0.01 -0.04 0.01 0.11 0.01 -0.00 -0.02 34 1 0.00 -0.00 0.00 -0.01 0.44 -0.35 0.00 -0.02 0.02 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 3170.5842 3173.6921 3176.8082 Red. masses -- 1.0891 1.0931 1.0911 Frc consts -- 6.4507 6.4868 6.4880 IR Inten -- 10.9863 24.9750 10.0535 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.04 -0.03 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.12 -0.11 -0.08 0.01 -0.01 -0.01 0.01 -0.01 -0.00 9 1 0.18 0.39 0.53 -0.00 -0.01 -0.01 0.00 0.01 0.01 10 1 -0.06 -0.00 -0.03 0.01 -0.00 0.00 0.01 -0.00 0.00 11 1 -0.44 0.39 0.30 0.01 -0.01 -0.01 -0.00 0.00 0.00 12 1 -0.07 -0.15 -0.20 0.00 0.01 0.01 0.00 0.01 0.01 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.04 0.02 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.04 0.02 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.42 -0.03 -0.00 20 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.13 0.21 -0.11 21 1 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.31 0.43 -0.24 22 1 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.08 0.00 0.00 23 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.29 0.50 -0.24 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 0.04 -0.03 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.02 -0.01 -0.04 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.04 -0.03 0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 30 1 -0.00 0.00 0.00 -0.06 0.02 0.16 -0.00 0.00 0.00 31 1 0.00 -0.01 0.01 0.02 -0.43 0.34 0.00 -0.01 0.01 32 1 0.00 0.00 -0.00 0.06 -0.13 -0.05 0.00 -0.01 -0.00 33 1 -0.01 0.00 0.02 -0.19 0.05 0.49 -0.00 0.00 0.01 34 1 -0.00 -0.00 0.00 0.01 -0.47 0.37 0.00 -0.02 0.01 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 40 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 109 110 111 A A A Frequencies -- 3181.4093 3183.4026 3183.5407 Red. masses -- 1.0932 1.0937 1.0969 Frc consts -- 6.5189 6.5301 6.5497 IR Inten -- 13.6992 7.5879 33.9620 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.06 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.15 -0.14 -0.10 -0.01 0.01 0.01 0.01 -0.01 -0.01 9 1 0.11 0.25 0.34 -0.01 -0.02 -0.02 -0.00 -0.00 -0.01 10 1 0.66 -0.02 0.23 -0.05 0.00 -0.02 -0.01 0.00 -0.00 11 1 0.18 -0.16 -0.13 -0.03 0.03 0.02 -0.00 0.00 0.00 12 1 0.11 0.24 0.33 0.00 0.00 0.01 0.00 0.01 0.01 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.02 0.03 -0.02 0.01 -0.01 0.00 15 6 -0.00 0.00 0.00 -0.04 0.00 0.00 0.01 -0.00 -0.00 16 6 0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 18 6 -0.00 0.00 0.00 -0.05 0.00 0.00 0.02 -0.00 -0.00 19 1 0.03 -0.00 -0.00 0.58 -0.04 -0.01 -0.18 0.01 0.00 20 1 0.01 -0.02 0.01 0.09 -0.16 0.08 -0.03 0.06 -0.03 21 1 0.00 0.00 -0.00 0.13 0.19 -0.10 -0.03 -0.04 0.02 22 1 0.03 -0.00 0.00 0.48 -0.03 0.00 -0.13 0.01 -0.00 23 1 0.02 -0.03 0.02 0.23 -0.38 0.19 -0.06 0.11 -0.05 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 26 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 27 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.02 -0.05 -0.02 28 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.03 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 30 1 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.04 -0.01 -0.10 31 1 -0.00 0.01 -0.01 -0.00 0.11 -0.09 -0.01 0.35 -0.29 32 1 -0.01 0.02 0.01 -0.08 0.17 0.06 -0.25 0.58 0.21 33 1 -0.00 0.00 0.00 -0.05 0.01 0.12 -0.16 0.03 0.41 34 1 -0.00 0.01 -0.01 0.00 -0.05 0.04 0.00 -0.18 0.14 35 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 36 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 3188.7148 3189.4289 3198.3435 Red. masses -- 1.0967 1.0942 1.0923 Frc consts -- 6.5702 6.5580 6.5832 IR Inten -- 15.4064 14.6529 6.8643 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.01 -0.01 -0.02 -0.02 -0.04 -0.05 -0.00 -0.00 -0.00 4 6 0.01 -0.01 -0.01 0.03 -0.02 -0.02 0.00 -0.00 -0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.01 0.01 -0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.02 7 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.05 0.05 0.04 8 1 -0.02 0.02 0.01 -0.08 0.08 0.06 0.62 -0.57 -0.42 9 1 -0.01 -0.02 -0.03 -0.02 -0.05 -0.07 -0.08 -0.17 -0.24 10 1 -0.08 0.00 -0.03 -0.21 0.00 -0.08 -0.11 0.00 -0.04 11 1 -0.10 0.09 0.07 -0.28 0.24 0.19 -0.05 0.04 0.03 12 1 0.07 0.15 0.21 0.22 0.45 0.62 0.01 0.02 0.03 13 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 0.01 -0.02 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 15 6 0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 16 6 0.02 0.03 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 17 6 -0.02 0.03 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 18 6 -0.04 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.50 -0.03 -0.01 -0.21 0.01 0.00 -0.01 0.00 0.00 20 1 0.22 -0.38 0.19 -0.08 0.13 -0.07 -0.00 0.00 -0.00 21 1 -0.25 -0.34 0.19 0.08 0.10 -0.06 0.00 0.00 -0.00 22 1 -0.36 0.02 -0.00 0.11 -0.01 0.00 0.00 -0.00 -0.00 23 1 -0.11 0.20 -0.09 0.03 -0.05 0.03 0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 31 1 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 32 1 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 33 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 34 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.02 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 290.12244 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6069.975058 6298.103271 9013.755721 X 0.999104 -0.041829 0.006456 Y 0.041797 0.999114 0.005010 Z -0.006660 -0.004735 0.999967 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01427 0.01375 0.00961 Rotational constants (GHZ): 0.29732 0.28655 0.20022 Zero-point vibrational energy 856704.1 (Joules/Mol) 204.75718 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.11 44.85 64.38 77.71 91.84 (Kelvin) 99.21 115.14 163.40 207.96 271.52 273.82 304.30 337.61 346.03 378.87 392.74 461.90 545.61 584.59 593.23 596.39 631.17 666.19 684.56 735.04 752.31 799.60 912.34 913.70 914.54 984.83 1018.12 1023.30 1024.24 1031.60 1038.91 1095.89 1098.04 1102.31 1190.46 1238.53 1248.46 1253.29 1349.08 1359.25 1371.21 1421.15 1432.26 1440.53 1445.91 1452.27 1458.78 1463.84 1465.12 1465.87 1477.74 1504.71 1508.49 1509.33 1518.41 1568.13 1579.07 1582.62 1584.44 1597.35 1604.92 1615.23 1701.78 1704.06 1705.08 1732.36 1737.84 1744.95 1875.27 1883.29 1886.71 1903.23 1945.28 1948.30 1958.79 2039.14 2111.81 2115.71 2117.32 2135.17 2171.43 2180.74 2184.05 2190.85 2316.41 2317.97 2318.89 2336.46 2341.19 2341.99 4243.74 4342.31 4394.23 4527.65 4531.87 4542.50 4546.26 4546.98 4555.60 4557.95 4561.76 4566.24 4570.72 4577.34 4580.21 4580.40 4587.85 4588.88 4601.70 Zero-point correction= 0.326301 (Hartree/Particle) Thermal correction to Energy= 0.345553 Thermal correction to Enthalpy= 0.346498 Thermal correction to Gibbs Free Energy= 0.276996 Sum of electronic and zero-point Energies= -1114.785173 Sum of electronic and thermal Energies= -1114.765921 Sum of electronic and thermal Enthalpies= -1114.764977 Sum of electronic and thermal Free Energies= -1114.834478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 216.838 74.813 146.278 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.893 Rotational 0.889 2.981 34.199 Vibrational 215.061 68.851 69.186 Vibration 1 0.593 1.984 5.926 Vibration 2 0.594 1.983 5.753 Vibration 3 0.595 1.979 5.037 Vibration 4 0.596 1.976 4.665 Vibration 5 0.597 1.972 4.335 Vibration 6 0.598 1.969 4.183 Vibration 7 0.600 1.963 3.890 Vibration 8 0.607 1.938 3.207 Vibration 9 0.616 1.909 2.743 Vibration 10 0.633 1.855 2.240 Vibration 11 0.634 1.853 2.225 Vibration 12 0.643 1.823 2.031 Vibration 13 0.654 1.788 1.843 Vibration 14 0.658 1.778 1.799 Vibration 15 0.670 1.740 1.640 Vibration 16 0.676 1.723 1.577 Vibration 17 0.706 1.633 1.305 Vibration 18 0.749 1.514 1.042 Vibration 19 0.771 1.457 0.940 Vibration 20 0.776 1.443 0.918 Vibration 21 0.778 1.439 0.911 Vibration 22 0.799 1.386 0.831 Vibration 23 0.821 1.332 0.757 Vibration 24 0.832 1.304 0.722 Vibration 25 0.866 1.226 0.631 Vibration 26 0.878 1.199 0.603 Vibration 27 0.911 1.127 0.532 Q Log10(Q) Ln(Q) Total Bot 0.389617-127 -127.409362 -293.370898 Total V=0 0.477203D+23 22.678703 52.219643 Vib (Bot) 0.301867-142 -142.520185 -328.164853 Vib (Bot) 1 0.724592D+01 0.860093 1.980438 Vib (Bot) 2 0.664098D+01 0.822232 1.893260 Vib (Bot) 3 0.462176D+01 0.664807 1.530775 Vib (Bot) 4 0.382585D+01 0.582728 1.341780 Vib (Bot) 5 0.323366D+01 0.509694 1.173613 Vib (Bot) 6 0.299150D+01 0.475889 1.095774 Vib (Bot) 7 0.257353D+01 0.410529 0.945279 Vib (Bot) 8 0.180197D+01 0.255748 0.588883 Vib (Bot) 9 0.140501D+01 0.147680 0.340046 Vib (Bot) 10 0.106103D+01 0.025729 0.059244 Vib (Bot) 11 0.105151D+01 0.021814 0.050228 Vib (Bot) 12 0.938530D+00 -0.027552 -0.063440 Vib (Bot) 13 0.837632D+00 -0.076947 -0.177176 Vib (Bot) 14 0.815108D+00 -0.088785 -0.204435 Vib (Bot) 15 0.736395D+00 -0.132889 -0.305989 Vib (Bot) 16 0.706919D+00 -0.150631 -0.346840 Vib (Bot) 17 0.585189D+00 -0.232704 -0.535820 Vib (Bot) 18 0.477042D+00 -0.321444 -0.740151 Vib (Bot) 19 0.436639D+00 -0.359878 -0.828649 Vib (Bot) 20 0.428344D+00 -0.368207 -0.847828 Vib (Bot) 21 0.425372D+00 -0.371231 -0.854791 Vib (Bot) 22 0.394478D+00 -0.403978 -0.930193 Vib (Bot) 23 0.366417D+00 -0.436025 -1.003984 Vib (Bot) 24 0.352778D+00 -0.452499 -1.041917 Vib (Bot) 25 0.318591D+00 -0.496767 -1.143849 Vib (Bot) 26 0.307882D+00 -0.511615 -1.178038 Vib (Bot) 27 0.280817D+00 -0.551577 -1.270052 Vib (V=0) 0.369726D+08 7.567880 17.425688 Vib (V=0) 1 0.776315D+01 0.890038 2.049388 Vib (V=0) 2 0.715978D+01 0.854900 1.968479 Vib (V=0) 3 0.514873D+01 0.711700 1.638749 Vib (V=0) 4 0.435838D+01 0.639325 1.472101 Vib (V=0) 5 0.377208D+01 0.576581 1.327627 Vib (V=0) 6 0.353299D+01 0.548143 1.262146 Vib (V=0) 7 0.312165D+01 0.494385 1.138362 Vib (V=0) 8 0.237006D+01 0.374759 0.862914 Vib (V=0) 9 0.199133D+01 0.299143 0.688802 Vib (V=0) 10 0.167294D+01 0.223481 0.514584 Vib (V=0) 11 0.166433D+01 0.221241 0.509425 Vib (V=0) 12 0.156341D+01 0.194073 0.446869 Vib (V=0) 13 0.147551D+01 0.168943 0.389007 Vib (V=0) 14 0.145624D+01 0.163234 0.375860 Vib (V=0) 15 0.139010D+01 0.143046 0.329375 Vib (V=0) 16 0.136587D+01 0.135410 0.311793 Vib (V=0) 17 0.126971D+01 0.103703 0.238785 Vib (V=0) 18 0.119106D+01 0.075935 0.174847 Vib (V=0) 19 0.116382D+01 0.065885 0.151705 Vib (V=0) 20 0.115839D+01 0.063855 0.147032 Vib (V=0) 21 0.115646D+01 0.063131 0.145365 Vib (V=0) 22 0.113688D+01 0.055714 0.128285 Vib (V=0) 23 0.111989D+01 0.049175 0.113229 Vib (V=0) 24 0.111192D+01 0.046075 0.106093 Vib (V=0) 25 0.109287D+01 0.038570 0.088811 Vib (V=0) 26 0.108719D+01 0.036305 0.083596 Vib (V=0) 27 0.107346D+01 0.030786 0.070889 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.194234D+09 8.288326 19.084576 Rotational 0.664503D+07 6.822497 15.709380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002158 0.000007497 -0.000000902 2 6 -0.000003293 -0.000000290 -0.000000292 3 6 0.000000570 0.000000008 -0.000000654 4 6 -0.000000347 -0.000000330 0.000000681 5 6 0.000001051 -0.000000687 -0.000000137 6 6 0.000000227 -0.000000139 -0.000000557 7 6 -0.000000099 0.000001977 0.000001079 8 1 0.000000579 -0.000000306 0.000000590 9 1 0.000000542 0.000000526 0.000000172 10 1 0.000000699 0.000000509 -0.000000075 11 1 0.000000289 -0.000000436 -0.000000087 12 1 0.000000018 -0.000000466 -0.000000865 13 6 -0.000001267 -0.000005244 -0.000005410 14 6 -0.000001459 -0.000000323 0.000001467 15 6 0.000000252 0.000001396 0.000000104 16 6 0.000000031 -0.000000481 -0.000001176 17 6 0.000001478 0.000000423 0.000001491 18 6 0.000001316 0.000000557 0.000001416 19 1 0.000000538 -0.000001994 -0.000000023 20 1 0.000001173 -0.000000197 -0.000000713 21 1 0.000000788 -0.000000438 -0.000000198 22 1 0.000000343 -0.000000273 -0.000000354 23 1 0.000001925 0.000000457 0.000000901 24 6 -0.000001414 -0.000000669 0.000000665 25 6 0.000001376 -0.000000236 0.000000782 26 6 -0.000001731 -0.000000448 -0.000000720 27 6 -0.000000771 0.000002562 0.000000176 28 6 0.000000290 0.000000515 0.000000759 29 6 -0.000001544 -0.000000100 0.000001007 30 1 -0.000000932 0.000000162 -0.000000149 31 1 -0.000001059 0.000000744 0.000000119 32 1 -0.000000493 0.000000608 0.000000653 33 1 0.000000164 0.000000878 0.000000423 34 1 0.000000028 0.000000197 -0.000000022 35 6 0.000005928 -0.000000592 0.000004544 36 6 -0.000001357 -0.000000053 -0.000005247 37 1 -0.000002278 -0.000001684 0.000001294 38 1 -0.000000371 -0.000000492 -0.000000802 39 1 0.000000679 -0.000000362 -0.000000915 40 1 0.000000288 -0.000002777 0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007497 RMS 0.000001590 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007155 RMS 0.000001198 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00113 0.00192 0.00229 0.00438 0.00558 Eigenvalues --- 0.00720 0.01177 0.01331 0.01375 0.01659 Eigenvalues --- 0.01699 0.01716 0.01718 0.01726 0.01737 Eigenvalues --- 0.02090 0.02110 0.02151 0.02342 0.02397 Eigenvalues --- 0.02447 0.02486 0.02493 0.02506 0.02668 Eigenvalues --- 0.02695 0.02703 0.02830 0.02833 0.02854 Eigenvalues --- 0.02868 0.02872 0.02877 0.05150 0.05628 Eigenvalues --- 0.05939 0.06037 0.07789 0.09362 0.09627 Eigenvalues --- 0.10884 0.10900 0.10936 0.11414 0.11461 Eigenvalues --- 0.11597 0.11694 0.11930 0.11989 0.12163 Eigenvalues --- 0.12356 0.12373 0.12386 0.12769 0.12824 Eigenvalues --- 0.12839 0.12979 0.14089 0.15132 0.15478 Eigenvalues --- 0.15882 0.15915 0.16807 0.17085 0.17873 Eigenvalues --- 0.19168 0.19207 0.19263 0.19577 0.19592 Eigenvalues --- 0.19611 0.20412 0.22138 0.23509 0.24675 Eigenvalues --- 0.27027 0.27283 0.27626 0.29649 0.31216 Eigenvalues --- 0.32453 0.33828 0.34815 0.34959 0.35233 Eigenvalues --- 0.35258 0.35308 0.35381 0.35385 0.35403 Eigenvalues --- 0.35456 0.35532 0.35640 0.35681 0.35690 Eigenvalues --- 0.35717 0.35863 0.35929 0.36428 0.39929 Eigenvalues --- 0.40338 0.40604 0.40693 0.40810 0.40901 Eigenvalues --- 0.45380 0.45493 0.45594 0.45682 0.45757 Eigenvalues --- 0.45863 0.50040 0.50160 0.50199 Angle between quadratic step and forces= 75.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021890 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46528 0.00000 0.00000 0.00000 0.00000 3.46529 R2 3.47165 -0.00000 0.00000 -0.00001 -0.00001 3.47163 R3 3.54011 0.00000 0.00000 0.00001 0.00001 3.54012 R4 3.17158 0.00001 0.00000 0.00003 0.00003 3.17162 R5 2.64401 -0.00000 0.00000 0.00000 0.00000 2.64401 R6 2.64096 0.00000 0.00000 0.00000 0.00000 2.64096 R7 2.62715 0.00000 0.00000 0.00000 0.00000 2.62715 R8 2.04555 0.00000 0.00000 0.00000 0.00000 2.04555 R9 2.62904 -0.00000 0.00000 -0.00000 -0.00000 2.62904 R10 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R11 2.62794 0.00000 0.00000 0.00000 0.00000 2.62795 R12 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R13 2.62826 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R14 2.04775 -0.00000 0.00000 -0.00000 -0.00000 2.04775 R15 2.04390 -0.00000 0.00000 -0.00000 -0.00000 2.04390 R16 2.64165 -0.00000 0.00000 -0.00001 -0.00001 2.64164 R17 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R18 2.62959 0.00000 0.00000 0.00001 0.00001 2.62960 R19 2.04689 -0.00000 0.00000 -0.00001 -0.00001 2.04688 R20 2.62732 0.00000 0.00000 -0.00000 -0.00000 2.62732 R21 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R22 2.63000 0.00000 0.00000 0.00001 0.00001 2.63000 R23 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 R24 2.62689 0.00000 0.00000 -0.00000 -0.00000 2.62689 R25 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R26 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 R27 2.64261 -0.00000 0.00000 -0.00000 -0.00000 2.64260 R28 2.63607 0.00000 0.00000 0.00001 0.00001 2.63607 R29 2.62894 0.00000 0.00000 0.00001 0.00001 2.62895 R30 2.04817 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R31 2.63112 -0.00000 0.00000 -0.00001 -0.00001 2.63112 R32 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R33 2.62849 0.00000 0.00000 0.00000 0.00000 2.62849 R34 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R35 2.62949 -0.00000 0.00000 -0.00000 -0.00000 2.62949 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R38 2.85402 0.00000 0.00000 0.00003 0.00003 2.85405 R39 2.05008 0.00000 0.00000 0.00001 0.00001 2.05009 R40 2.06866 -0.00000 0.00000 -0.00001 -0.00001 2.06865 R41 2.07810 0.00000 0.00000 0.00000 0.00000 2.07811 R42 2.06767 0.00000 0.00000 0.00000 0.00000 2.06767 A1 1.91447 -0.00000 0.00000 -0.00001 -0.00001 1.91446 A2 1.80902 -0.00000 0.00000 -0.00002 -0.00002 1.80900 A3 1.89335 0.00000 0.00000 -0.00000 -0.00000 1.89335 A4 1.77613 0.00000 0.00000 0.00005 0.00005 1.77618 A5 1.93981 -0.00000 0.00000 -0.00003 -0.00003 1.93977 A6 2.12041 -0.00000 0.00000 0.00002 0.00002 2.12043 A7 2.06976 -0.00000 0.00000 -0.00001 -0.00001 2.06975 A8 2.13819 0.00000 0.00000 0.00001 0.00001 2.13819 A9 2.07514 -0.00000 0.00000 0.00000 0.00000 2.07514 A10 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A11 2.07486 -0.00000 0.00000 -0.00001 -0.00001 2.07485 A12 2.10546 0.00000 0.00000 0.00001 0.00001 2.10547 A13 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A14 2.08845 0.00000 0.00000 0.00000 0.00000 2.08846 A15 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A16 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A17 2.09754 -0.00000 0.00000 0.00000 0.00000 2.09754 A18 2.09662 0.00000 0.00000 -0.00000 -0.00000 2.09662 A19 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A20 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 A21 2.08806 -0.00000 0.00000 -0.00000 -0.00000 2.08806 A22 2.10303 -0.00000 0.00000 -0.00000 -0.00000 2.10303 A23 2.09868 0.00000 0.00000 0.00000 0.00000 2.09868 A24 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A25 2.10068 0.00001 0.00000 0.00006 0.00006 2.10074 A26 2.10392 -0.00001 0.00000 -0.00006 -0.00006 2.10386 A27 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A28 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10353 A29 2.09707 -0.00000 0.00000 0.00000 0.00000 2.09707 A30 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A31 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A32 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A33 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A34 2.08970 0.00000 0.00000 0.00000 0.00000 2.08970 A35 2.09668 0.00000 0.00000 -0.00000 -0.00000 2.09668 A36 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A37 2.09739 -0.00000 0.00000 -0.00001 -0.00001 2.09738 A38 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09655 A39 2.08924 0.00000 0.00000 0.00001 0.00001 2.08925 A40 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A41 2.09422 -0.00000 0.00000 -0.00001 -0.00001 2.09420 A42 2.08519 0.00000 0.00000 0.00001 0.00001 2.08520 A43 2.17347 -0.00000 0.00000 0.00001 0.00001 2.17348 A44 2.03597 0.00000 0.00000 -0.00001 -0.00001 2.03597 A45 2.07373 -0.00000 0.00000 -0.00001 -0.00001 2.07372 A46 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A47 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A48 2.08217 -0.00000 0.00000 -0.00001 -0.00001 2.08217 A49 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A50 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A51 2.09516 0.00000 0.00000 0.00000 0.00000 2.09517 A52 2.09085 -0.00000 0.00000 -0.00000 -0.00000 2.09084 A53 2.09527 0.00000 0.00000 0.00001 0.00001 2.09528 A54 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A55 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A56 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A57 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A58 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A59 2.07474 0.00000 0.00000 0.00001 0.00001 2.07475 A60 2.10040 -0.00000 0.00000 -0.00001 -0.00001 2.10039 A61 2.17649 -0.00000 0.00000 -0.00007 -0.00007 2.17643 A62 1.99202 0.00000 0.00000 0.00000 0.00000 1.99202 A63 2.05937 -0.00000 0.00000 -0.00003 -0.00003 2.05934 A64 1.92266 -0.00000 0.00000 -0.00005 -0.00005 1.92261 A65 2.00351 0.00000 0.00000 0.00003 0.00003 2.00354 A66 1.95102 0.00000 0.00000 0.00001 0.00001 1.95103 A67 1.86070 0.00000 0.00000 -0.00001 -0.00001 1.86069 A68 1.85490 0.00000 0.00000 0.00001 0.00001 1.85491 A69 1.86282 -0.00000 0.00000 0.00001 0.00001 1.86283 D1 -1.56146 0.00000 0.00000 -0.00014 -0.00014 -1.56161 D2 1.56461 0.00000 0.00000 -0.00017 -0.00017 1.56443 D3 2.83599 -0.00000 0.00000 -0.00019 -0.00019 2.83580 D4 -0.32112 -0.00000 0.00000 -0.00022 -0.00022 -0.32134 D5 0.56033 -0.00000 0.00000 -0.00019 -0.00019 0.56014 D6 -2.59678 -0.00000 0.00000 -0.00022 -0.00022 -2.59701 D7 -2.78469 0.00000 0.00000 0.00014 0.00014 -2.78455 D8 0.44573 0.00000 0.00000 0.00013 0.00013 0.44586 D9 -0.87701 -0.00000 0.00000 0.00013 0.00013 -0.87688 D10 2.35341 -0.00000 0.00000 0.00012 0.00012 2.35353 D11 1.40482 0.00000 0.00000 0.00017 0.00017 1.40499 D12 -1.64795 0.00000 0.00000 0.00016 0.00016 -1.64779 D13 1.41853 0.00000 0.00000 0.00012 0.00012 1.41865 D14 -1.72952 0.00000 0.00000 0.00013 0.00013 -1.72939 D15 -0.56898 0.00000 0.00000 0.00012 0.00012 -0.56886 D16 2.56616 0.00000 0.00000 0.00014 0.00014 2.56629 D17 -2.73373 -0.00000 0.00000 0.00011 0.00011 -2.73362 D18 0.40140 -0.00000 0.00000 0.00012 0.00012 0.40153 D19 -2.91032 -0.00000 0.00000 -0.00014 -0.00014 -2.91047 D20 0.59125 0.00000 0.00000 0.00015 0.00015 0.59140 D21 -0.80415 -0.00000 0.00000 -0.00018 -0.00018 -0.80433 D22 2.69742 -0.00000 0.00000 0.00011 0.00011 2.69754 D23 1.28248 0.00000 0.00000 -0.00012 -0.00012 1.28236 D24 -1.49913 0.00000 0.00000 0.00017 0.00017 -1.49896 D25 3.13214 -0.00000 0.00000 -0.00002 -0.00002 3.13212 D26 -0.01566 -0.00000 0.00000 -0.00001 -0.00001 -0.01567 D27 0.00550 0.00000 0.00000 0.00001 0.00001 0.00551 D28 3.14089 0.00000 0.00000 0.00002 0.00002 3.14091 D29 -3.12412 0.00000 0.00000 0.00003 0.00003 -3.12409 D30 0.03204 0.00000 0.00000 0.00004 0.00004 0.03208 D31 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D32 -3.12512 0.00000 0.00000 0.00001 0.00001 -3.12511 D33 -0.00981 -0.00000 0.00000 -0.00001 -0.00001 -0.00982 D34 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13422 D35 3.13810 -0.00000 0.00000 -0.00002 -0.00002 3.13807 D36 -0.00105 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D37 0.00662 0.00000 0.00000 0.00001 0.00001 0.00663 D38 -3.13757 0.00000 0.00000 0.00002 0.00002 -3.13755 D39 -3.13742 -0.00000 0.00000 -0.00000 -0.00000 -3.13742 D40 0.00157 0.00000 0.00000 0.00001 0.00001 0.00158 D41 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D42 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D43 -3.13823 -0.00000 0.00000 -0.00001 -0.00001 -3.13824 D44 -0.00441 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D45 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D46 3.12213 -0.00000 0.00000 -0.00002 -0.00002 3.12211 D47 -3.13890 -0.00000 0.00000 -0.00001 -0.00001 -3.13891 D48 -0.01173 -0.00000 0.00000 -0.00002 -0.00002 -0.01175 D49 -3.04543 -0.00000 0.00000 -0.00004 -0.00004 -3.04546 D50 0.10307 -0.00000 0.00000 -0.00007 -0.00007 0.10300 D51 0.00879 -0.00000 0.00000 -0.00003 -0.00003 0.00876 D52 -3.12590 -0.00000 0.00000 -0.00006 -0.00006 -3.12596 D53 3.06005 0.00000 0.00000 0.00003 0.00003 3.06008 D54 -0.08279 0.00000 0.00000 0.00005 0.00005 -0.08275 D55 0.00600 0.00000 0.00000 0.00002 0.00002 0.00602 D56 -3.13684 0.00000 0.00000 0.00003 0.00003 -3.13681 D57 -0.01540 0.00000 0.00000 0.00002 0.00002 -0.01539 D58 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D59 3.11934 0.00000 0.00000 0.00005 0.00005 3.11939 D60 -0.01743 0.00000 0.00000 0.00003 0.00003 -0.01740 D61 0.00713 0.00000 0.00000 0.00001 0.00001 0.00713 D62 -3.13263 -0.00000 0.00000 -0.00001 -0.00001 -3.13264 D63 -3.13932 0.00000 0.00000 0.00003 0.00003 -3.13929 D64 0.00411 0.00000 0.00000 0.00001 0.00001 0.00413 D65 0.00761 -0.00000 0.00000 -0.00002 -0.00002 0.00759 D66 -3.13633 -0.00000 0.00000 -0.00002 -0.00002 -3.13636 D67 -3.13582 -0.00000 0.00000 -0.00001 -0.00001 -3.13582 D68 0.00342 -0.00000 0.00000 -0.00001 -0.00001 0.00341 D69 -0.01424 0.00000 0.00000 0.00001 0.00001 -0.01423 D70 3.12860 0.00000 0.00000 -0.00001 -0.00001 3.12859 D71 3.12969 0.00000 0.00000 0.00001 0.00001 3.12971 D72 -0.01065 -0.00000 0.00000 -0.00000 -0.00000 -0.01065 D73 -3.13853 -0.00000 0.00000 0.00001 0.00001 -3.13852 D74 0.00915 0.00000 0.00000 0.00001 0.00001 0.00916 D75 0.00965 -0.00000 0.00000 -0.00001 -0.00001 0.00964 D76 -3.12585 -0.00000 0.00000 -0.00001 -0.00001 -3.12586 D77 3.13492 -0.00000 0.00000 -0.00002 -0.00002 3.13490 D78 -0.01696 -0.00000 0.00000 -0.00002 -0.00002 -0.01699 D79 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01274 D80 3.11855 -0.00000 0.00000 -0.00000 -0.00000 3.11855 D81 -0.00179 0.00000 0.00000 0.00001 0.00001 -0.00178 D82 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D83 3.13376 0.00000 0.00000 0.00001 0.00001 3.13377 D84 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D85 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00317 D86 -3.13742 -0.00000 0.00000 -0.00001 -0.00001 -3.13743 D87 3.13484 0.00000 0.00000 0.00000 0.00000 3.13485 D88 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D89 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D90 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13415 D91 3.13436 0.00000 0.00000 0.00000 0.00000 3.13437 D92 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D93 0.00796 -0.00000 0.00000 0.00000 0.00000 0.00797 D94 -3.12318 0.00000 0.00000 0.00001 0.00001 -3.12318 D95 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D96 0.01110 0.00000 0.00000 0.00000 0.00000 0.01110 D97 2.67552 0.00000 0.00000 0.00059 0.00059 2.67611 D98 -1.50747 0.00000 0.00000 0.00056 0.00056 -1.50691 D99 0.61736 0.00000 0.00000 0.00060 0.00060 0.61797 D100 -0.83870 0.00000 0.00000 0.00029 0.00029 -0.83841 D101 1.26150 -0.00000 0.00000 0.00026 0.00026 1.26177 D102 -2.89685 0.00000 0.00000 0.00030 0.00030 -2.89655 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-3.039129D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8337 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8371 -DE/DX = 0.0 ! ! R3 R(1,24) 1.8733 -DE/DX = 0.0 ! ! R4 R(1,35) 1.6783 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3992 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3975 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3902 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0825 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0838 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3908 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0836 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0816 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3979 -DE/DX = 0.0 ! ! R17 R(13,18) 1.3969 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3915 -DE/DX = 0.0 ! ! R19 R(14,23) 1.0832 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3903 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0837 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3917 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0836 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3901 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0836 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0829 -DE/DX = 0.0 ! ! R27 R(24,25) 1.3984 -DE/DX = 0.0 ! ! R28 R(24,29) 1.3949 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3912 -DE/DX = 0.0 ! ! R30 R(25,34) 1.0838 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3923 -DE/DX = 0.0 ! ! R32 R(26,33) 1.084 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3909 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0838 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3915 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0839 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0853 -DE/DX = 0.0 ! ! R38 R(35,36) 1.5103 -DE/DX = 0.0 ! ! R39 R(35,40) 1.0849 -DE/DX = 0.0 ! ! R40 R(36,37) 1.0947 -DE/DX = 0.0 ! ! R41 R(36,38) 1.0997 -DE/DX = 0.0 ! ! R42 R(36,39) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.6912 -DE/DX = 0.0 ! ! A2 A(2,1,24) 103.649 -DE/DX = 0.0 ! ! A3 A(2,1,35) 108.481 -DE/DX = 0.0 ! ! A4 A(13,1,24) 101.7646 -DE/DX = 0.0 ! ! A5 A(13,1,35) 111.1427 -DE/DX = 0.0 ! ! A6 A(24,1,35) 121.4907 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5882 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.5091 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8968 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.484 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.8808 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.6342 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2073 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6597 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1329 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6922 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1803 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1273 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2227 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1385 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6372 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4946 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.2457 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.2545 -DE/DX = 0.0 ! ! A25 A(1,13,14) 120.36 -DE/DX = 0.0 ! ! A26 A(1,13,18) 120.546 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.9021 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.5233 -DE/DX = 0.0 ! ! A29 A(13,14,23) 120.1533 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.3223 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.1264 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.7119 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.1611 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.731 -DE/DX = 0.0 ! ! A35 A(15,16,21) 120.1311 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.1379 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.1715 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1239 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.7045 -DE/DX = 0.0 ! ! A40 A(13,18,17) 120.5376 -DE/DX = 0.0 ! ! A41 A(13,18,19) 119.9899 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.4725 -DE/DX = 0.0 ! ! A43 A(1,24,25) 124.5304 -DE/DX = 0.0 ! ! A44 A(1,24,29) 116.6527 -DE/DX = 0.0 ! ! A45 A(25,24,29) 118.8159 -DE/DX = 0.0 ! ! A46 A(24,25,26) 120.5393 -DE/DX = 0.0 ! ! A47 A(24,25,34) 120.1602 -DE/DX = 0.0 ! ! A48 A(26,25,34) 119.2996 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.1011 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.8546 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.044 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.7967 -DE/DX = 0.0 ! ! A53 A(26,27,32) 120.0503 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.1517 -DE/DX = 0.0 ! ! A55 A(27,28,29) 119.9638 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.1057 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.9292 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.7795 -DE/DX = 0.0 ! ! A59 A(24,29,30) 118.8738 -DE/DX = 0.0 ! ! A60 A(28,29,30) 120.344 -DE/DX = 0.0 ! ! A61 A(1,35,36) 124.7039 -DE/DX = 0.0 ! ! A62 A(1,35,40) 114.1343 -DE/DX = 0.0 ! ! A63 A(36,35,40) 117.9933 -DE/DX = 0.0 ! ! A64 A(35,36,37) 110.1601 -DE/DX = 0.0 ! ! A65 A(35,36,38) 114.7929 -DE/DX = 0.0 ! ! A66 A(35,36,39) 111.785 -DE/DX = 0.0 ! ! A67 A(37,36,38) 106.6103 -DE/DX = 0.0 ! ! A68 A(37,36,39) 106.2781 -DE/DX = 0.0 ! ! A69 A(38,36,39) 106.7317 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -89.4652 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 89.6453 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 162.4904 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -18.399 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 32.1046 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -148.7848 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -159.5508 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) 25.5385 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) -50.2491 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) 134.8402 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) 80.4904 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) -94.4204 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) 81.2759 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) -99.0942 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) -32.6 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) 147.0299 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) -156.6312 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) 22.9988 -DE/DX = 0.0 ! ! D19 D(2,1,35,36) -166.7493 -DE/DX = 0.0 ! ! D20 D(2,1,35,40) 33.876 -DE/DX = 0.0 ! ! D21 D(13,1,35,36) -46.0744 -DE/DX = 0.0 ! ! D22 D(13,1,35,40) 154.5509 -DE/DX = 0.0 ! ! D23 D(24,1,35,36) 73.4809 -DE/DX = 0.0 ! ! D24 D(24,1,35,40) -85.8938 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 179.4583 -DE/DX = 0.0 ! ! D26 D(1,2,3,12) -0.8972 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 0.315 -DE/DX = 0.0 ! ! D28 D(7,2,3,12) 179.9595 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) -178.9988 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 1.836 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.1091 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -179.0561 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.562 -DE/DX = 0.0 ! ! D34 D(2,3,4,11) 179.5779 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) 179.7998 -DE/DX = 0.0 ! ! D36 D(12,3,4,11) -0.0603 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.3795 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) -179.7695 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) -179.761 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 0.0899 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) 0.0439 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 179.5985 -DE/DX = 0.0 ! ! D43 D(10,5,6,7) -179.8071 -DE/DX = 0.0 ! ! D44 D(10,5,6,9) -0.2525 -DE/DX = 0.0 ! ! D45 D(5,6,7,2) -0.2888 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 178.8846 -DE/DX = 0.0 ! ! D47 D(9,6,7,2) -179.8456 -DE/DX = 0.0 ! ! D48 D(9,6,7,8) -0.6722 -DE/DX = 0.0 ! ! D49 D(1,13,14,15) -174.4902 -DE/DX = 0.0 ! ! D50 D(1,13,14,23) 5.9054 -DE/DX = 0.0 ! ! D51 D(18,13,14,15) 0.5034 -DE/DX = 0.0 ! ! D52 D(18,13,14,23) -179.1009 -DE/DX = 0.0 ! ! D53 D(1,13,18,17) 175.3281 -DE/DX = 0.0 ! ! D54 D(1,13,18,19) -4.7437 -DE/DX = 0.0 ! ! D55 D(14,13,18,17) 0.3441 -DE/DX = 0.0 ! ! D56 D(14,13,18,19) -179.7278 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) -0.8826 -DE/DX = 0.0 ! ! D58 D(13,14,15,22) 179.3939 -DE/DX = 0.0 ! ! D59 D(23,14,15,16) 178.725 -DE/DX = 0.0 ! ! D60 D(23,14,15,22) -0.9984 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.4082 -DE/DX = 0.0 ! ! D62 D(14,15,16,21) -179.4865 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) -179.8695 -DE/DX = 0.0 ! ! D64 D(22,15,16,21) 0.2357 -DE/DX = 0.0 ! ! D65 D(15,16,17,18) 0.4363 -DE/DX = 0.0 ! ! D66 D(15,16,17,20) -179.6986 -DE/DX = 0.0 ! ! D67 D(21,16,17,18) -179.669 -DE/DX = 0.0 ! ! D68 D(21,16,17,20) 0.1962 -DE/DX = 0.0 ! ! D69 D(16,17,18,13) -0.816 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 179.2555 -DE/DX = 0.0 ! ! D71 D(20,17,18,13) 179.3182 -DE/DX = 0.0 ! ! D72 D(20,17,18,19) -0.6103 -DE/DX = 0.0 ! ! D73 D(1,24,25,26) -179.8248 -DE/DX = 0.0 ! ! D74 D(1,24,25,34) 0.5242 -DE/DX = 0.0 ! ! D75 D(29,24,25,26) 0.5527 -DE/DX = 0.0 ! ! D76 D(29,24,25,34) -179.0983 -DE/DX = 0.0 ! ! D77 D(1,24,29,28) 179.6177 -DE/DX = 0.0 ! ! D78 D(1,24,29,30) -0.972 -DE/DX = 0.0 ! ! D79 D(25,24,29,28) -0.7303 -DE/DX = 0.0 ! ! D80 D(25,24,29,30) 178.68 -DE/DX = 0.0 ! ! D81 D(24,25,26,27) -0.1026 -DE/DX = 0.0 ! ! D82 D(24,25,26,33) -179.8975 -DE/DX = 0.0 ! ! D83 D(34,25,26,27) 179.5514 -DE/DX = 0.0 ! ! D84 D(34,25,26,33) -0.2435 -DE/DX = 0.0 ! ! D85 D(25,26,27,28) -0.1812 -DE/DX = 0.0 ! ! D86 D(25,26,27,32) -179.761 -DE/DX = 0.0 ! ! D87 D(33,26,27,28) 179.6133 -DE/DX = 0.0 ! ! D88 D(33,26,27,32) 0.0335 -DE/DX = 0.0 ! ! D89 D(26,27,28,29) 0.0065 -DE/DX = 0.0 ! ! D90 D(26,27,28,31) -179.574 -DE/DX = 0.0 ! ! D91 D(32,27,28,29) 179.5859 -DE/DX = 0.0 ! ! D92 D(32,27,28,31) 0.0054 -DE/DX = 0.0 ! ! D93 D(27,28,29,24) 0.4563 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -178.9453 -DE/DX = 0.0 ! ! D95 D(31,28,29,24) -179.9625 -DE/DX = 0.0 ! ! D96 D(31,28,29,30) 0.6359 -DE/DX = 0.0 ! ! D97 D(1,35,36,37) 153.2958 -DE/DX = 0.0 ! ! D98 D(1,35,36,38) -86.3715 -DE/DX = 0.0 ! ! D99 D(1,35,36,39) 35.3723 -DE/DX = 0.0 ! ! D100 D(40,35,36,37) -48.0539 -DE/DX = 0.0 ! ! D101 D(40,35,36,38) 72.2789 -DE/DX = 0.0 ! ! D102 D(40,35,36,39) -165.9774 -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 0.105542D+01 0.268260D+01 0.894820D+01 x -0.691578D+00 -0.175782D+01 -0.586344D+01 y 0.717553D+00 0.182384D+01 0.608367D+01 z 0.347482D+00 0.883211D+00 0.294608D+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 0.264368D+03 0.391753D+02 0.435884D+02 aniso 0.465376D+02 0.689616D+01 0.767302D+01 xx 0.268904D+03 0.398474D+02 0.443362D+02 yx 0.156235D+02 0.231517D+01 0.257597D+01 yy 0.247803D+03 0.367206D+02 0.408571D+02 zx 0.151694D+02 0.224787D+01 0.250110D+01 zy -0.527913D+01 -0.782287D+00 -0.870412D+00 zz 0.276397D+03 0.409578D+02 0.455717D+02 ---------------------------------------------------------------------- Dipole orientation: 15 -0.05885012 -0.21174951 -0.25316695 6 2.07234947 -2.51586198 1.21558830 6 4.32642651 -3.12462188 -0.02511822 6 6.00649068 -4.84588360 1.03156016 6 5.47046223 -5.96515341 3.34927132 6 3.23771031 -5.36576937 4.59893166 6 1.54568464 -3.65700105 3.53832405 1 -0.19787464 -3.23832484 4.51925453 1 2.80069024 -6.23876427 6.39898299 1 6.78408438 -7.30153259 4.17559599 1 7.73901081 -5.30873083 0.04256114 1 4.73327369 -2.24141723 -1.82475853 6 0.76577097 2.98837005 0.81059282 6 -0.99653293 4.94861004 0.63714455 6 -0.31316767 7.41588419 1.23741847 6 2.12792529 7.94733246 2.05070847 6 3.88949570 6.00428896 2.24652965 6 3.21751339 3.54445285 1.61549187 1 4.61161198 2.05291821 1.75396990 1 5.79282804 6.40343185 2.88794040 1 2.65577097 9.86614020 2.53322546 1 -1.69421063 8.91936245 1.07630377 1 -2.91581097 4.55622151 0.04372197 6 -3.14111397 -0.75091682 1.40252836 6 -3.76047651 0.23692022 3.77401328 6 -6.09879720 -0.27034460 4.86317769 6 -7.84910491 -1.76872304 3.59270591 6 -7.25530984 -2.75097153 1.22806157 6 -4.91754231 -2.23448677 0.14071947 1 -4.45442145 -2.96814085 -1.71765358 1 -8.61573971 -3.90776519 0.22495060 1 -9.67303966 -2.15687436 4.43939167 1 -6.55820680 0.50884219 6.70121169 1 -2.42184535 1.41763745 4.77848228 6 0.19698901 -0.47141693 -3.40373289 6 -0.82026754 1.42498712 -5.27837715 1 0.28179758 1.35974981 -7.02782252 1 -2.80689404 1.13862828 -5.81673362 1 -0.66875008 3.36154075 -4.56982408 1 0.54932494 -2.38085213 -4.06157022 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105542D+01 0.268260D+01 0.894820D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.105542D+01 0.268260D+01 0.894820D+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 0.264368D+03 0.391753D+02 0.435884D+02 aniso 0.465376D+02 0.689616D+01 0.767302D+01 xx 0.287980D+03 0.426743D+02 0.474815D+02 yx -0.400125D+01 -0.592924D+00 -0.659717D+00 yy 0.267990D+03 0.397120D+02 0.441856D+02 zx -0.549840D+01 -0.814779D+00 -0.906564D+00 zy -0.441386D+01 -0.654066D+00 -0.727747D+00 zz 0.237133D+03 0.351395D+02 0.390980D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-311+G(2d,p)\C20H19P1\ANZOVINO\24-S ep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C20H19P triethylphosphonium ylide\\0,1\P,0.0291483957, -0.1746079944,0.01166791\C,-0.125307783,-0.0634940116,1.835518801\C,1. 004445713,-0.3202149909,2.6199778736\C,0.9346342123,-0.2361905327,4.00 59080934\C,-0.2595716917,0.116268507,4.6265266691\C,-1.3864532619,0.37 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WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 15 hours 24 minutes 28.0 seconds. Elapsed time: 0 days 1 hours 20 minutes 45.5 seconds. File lengths (MBytes): RWF= 1564 Int= 0 D2E= 0 Chk= 41 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 14:55:21 2026.