Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409574/Gau-76017.inp" -scrdir="/scratch/webmo-1704971/409574/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 76018. 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 SCRF=(PCM,Solvent=Tetrahydrofuran) ------------------------------------------------------------------ 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=1,70=2201,71=1,72=20,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=20,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 THF ------------------------------------- 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 1.08981 B38 1.08861 B39 1.09327 A1 119.18456 A2 119.92069 A3 120.08761 A4 120.14059 A5 120.98484 A6 120.54754 A7 120.2194 A8 119.87939 A9 119.70876 A10 120.93148 A11 108.76603 A12 121.12075 A13 119.97215 A14 120.17307 A15 120.15299 A16 119.29231 A17 120.54867 A18 120.25748 A19 119.89101 A20 119.59998 A21 121.04667 A22 109.99262 A23 120.71305 A24 119.83061 A25 120.16365 A26 120.18452 A27 119.43045 A28 120.89179 A29 120.20194 A30 119.96498 A31 119.62128 A32 120.49947 A33 106.41586 A34 118.10734 A35 108.62655 A36 112.0098 A37 112.61464 A38 104.13047 D1 -179.99466 D2 -0.23737 D3 -0.09097 D4 179.56995 D5 0.17571 D6 -179.80015 D7 -179.998 D8 179.87438 D9 0.55643 D10 -69.09709 D11 160.29155 D12 178.67792 D13 -0.42927 D14 -0.01501 D15 -21.60656 D16 2.09774 D17 -179.95922 D18 179.99338 D19 179.69156 D20 -0.68889 D21 170.05365 D22 110.57968 D23 -179.48087 D24 -0.1013 D25 0.09267 D26 -68.94262 D27 -0.03267 D28 -179.99923 D29 -179.85968 D30 -179.9937 D31 0.67968 D32 51.81631 D33 165.26066 D34 -172.40456 D35 -53.45293 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) 1.5321 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) 108.766 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) 112.0667 estimate D2E/DX2 ! ! A6 A(24,1,35) 109.2606 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.1846 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.9848 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.8292 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9207 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) 120.0876 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.7088 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.2035 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1406 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) 120.2268 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) 119.4829 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) 108.6266 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) 107.7934 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) 110.4729 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) -128.6137 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 160.2916 estimate D2E/DX2 ! ! D8 D(2,1,13,18) -21.6066 estimate D2E/DX2 ! ! D9 D(24,1,13,14) -79.0234 estimate D2E/DX2 ! ! D10 D(24,1,13,18) 99.0784 estimate D2E/DX2 ! ! D11 D(35,1,13,14) 42.9173 estimate D2E/DX2 ! ! D12 D(35,1,13,18) -138.9809 estimate D2E/DX2 ! ! D13 D(2,1,24,25) 110.5797 estimate D2E/DX2 ! ! D14 D(2,1,24,29) -68.9426 estimate D2E/DX2 ! ! D15 D(13,1,24,25) -9.3674 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) 47.5248 estimate D2E/DX2 ! ! D19 D(2,1,35,36) 165.2607 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) -76.0837 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) 0.4303 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) -0.6669 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -0.091 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) -0.1103 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) -0.0434 estimate D2E/DX2 ! ! D49 D(1,13,14,15) 178.6779 estimate D2E/DX2 ! ! D50 D(1,13,14,23) -0.6889 estimate D2E/DX2 ! ! D51 D(18,13,14,15) 0.581 estimate D2E/DX2 ! ! D52 D(18,13,14,23) -178.7858 estimate D2E/DX2 ! ! D53 D(1,13,18,17) -178.423 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) -0.4293 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) -0.4017 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) 0.0394 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) 0.0313 estimate D2E/DX2 ! ! D80 D(25,24,29,30) -179.5591 estimate D2E/DX2 ! ! D81 D(24,25,26,27) -0.1013 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) 0.0927 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) 179.931 estimate D2E/DX2 ! ! D92 D(32,27,28,31) -0.0468 estimate D2E/DX2 ! ! D93 D(27,28,29,24) -0.0403 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) -0.4651 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 1.223666 0.000000 2.493479 4 6 0 1.241493 -0.000112 3.880944 5 6 0 0.045217 0.004769 4.594746 6 6 0 -1.170128 0.011676 3.920071 7 6 0 -1.197804 0.008991 2.529330 8 1 0 -2.148936 0.013272 2.013603 9 1 0 -2.100619 0.018739 4.473559 10 1 0 0.063066 0.004698 5.677559 11 1 0 2.188695 -0.002173 4.405396 12 1 0 2.162987 0.009025 1.953721 13 6 0 0.610878 1.599488 -0.581739 14 6 0 1.100273 1.755225 -1.874608 15 6 0 1.533109 2.986818 -2.300561 16 6 0 1.475881 4.073741 -1.452113 17 6 0 0.983519 3.928336 -0.172713 18 6 0 0.552989 2.698722 0.266412 19 1 0 0.178968 2.595102 1.275545 20 1 0 0.937282 4.779312 0.493533 21 1 0 1.818291 5.042149 -1.792481 22 1 0 1.917197 3.100029 -3.305496 23 1 0 1.137835 0.921663 -2.560045 24 6 0 -1.671900 -0.293187 -0.617560 25 6 0 -2.384199 0.723198 -1.258094 26 6 0 -3.673794 0.480629 -1.716590 27 6 0 -4.253613 -0.769854 -1.540872 28 6 0 -3.546703 -1.786013 -0.902890 29 6 0 -2.260265 -1.552879 -0.440859 30 1 0 -1.725623 -2.351311 0.059993 31 1 0 -3.998199 -2.760451 -0.765838 32 1 0 -5.257669 -0.955985 -1.901368 33 1 0 -4.222799 1.270865 -2.212708 34 1 0 -1.938867 1.698666 -1.402933 35 6 0 1.091429 -1.387771 -0.520157 36 6 0 1.020860 -1.854253 -1.977860 37 1 0 1.621152 -2.759114 -2.083620 38 1 0 0.001815 -2.093288 -2.281314 39 1 0 1.423724 -1.119284 -2.672543 40 1 0 0.821515 -2.206188 0.152587 --------------------------------------------------------------------- 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 4.074682 2.414539 1.387579 0.000000 5 C 4.594971 2.785089 2.409167 1.393059 0.000000 6 C 4.091001 2.412803 2.786674 2.411967 1.390071 7 C 2.798630 1.397216 2.421753 2.788748 2.410614 8 H 2.944945 2.158598 3.406597 3.870678 3.387725 9 H 4.942235 3.392249 3.869360 3.394299 2.149301 10 H 5.677912 3.868048 3.389009 2.148614 1.082961 11 H 4.919136 3.395044 2.141661 1.082703 2.151836 12 H 2.914725 2.167774 1.083395 2.136217 3.385259 13 C 1.808302 2.941442 3.520062 4.782461 5.446016 14 C 2.793845 4.227051 4.709164 6.018931 6.784525 15 C 4.069900 5.307395 5.656824 6.871520 7.658439 16 C 4.569707 5.423574 5.676854 6.715110 7.427505 17 C 4.053266 4.508924 4.753743 5.650787 6.245274 18 C 2.767648 3.157791 3.562687 4.563177 5.123445 19 H 2.897170 2.655608 3.051117 3.827819 4.212459 20 H 4.895294 5.045145 5.188798 5.866003 6.357043 21 H 5.651764 6.458136 6.644268 7.612151 8.325602 22 H 4.920582 6.281274 6.612055 7.855722 8.689002 23 H 2.949230 4.608868 5.137600 6.507438 7.295583 24 C 1.806264 2.962160 4.260144 5.367522 5.495944 25 C 2.791097 3.952315 5.254903 6.330761 6.377612 26 C 4.083435 5.115154 6.476171 7.464820 7.341011 27 C 4.589138 5.469409 6.846112 7.757885 7.531653 28 C 4.072365 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 5.378809 5.408417 31 H 4.918556 5.499161 6.746193 7.527711 7.261647 32 H 5.672054 6.506263 7.888999 8.751453 8.440566 33 H 4.933884 5.969048 7.309397 8.282902 8.133904 34 H 2.934773 4.119198 5.298029 6.396866 6.540492 35 C 1.840568 2.923506 3.320452 4.617121 5.403329 36 C 2.896954 4.339183 4.844818 6.149155 6.899782 37 H 3.818680 5.039974 5.359155 6.582724 7.397512 38 H 3.096167 4.595751 5.354757 6.625074 7.189153 39 H 3.228355 4.834587 5.289669 6.650860 7.481795 40 H 2.359117 2.879108 3.241723 4.352447 5.022325 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 1.082688 2.143641 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 4.952577 4.275121 13 C 5.095038 3.934433 4.107123 5.950380 6.482458 14 C 6.463202 5.265469 5.358167 7.318492 7.821469 15 C 7.406431 6.297078 6.404018 8.240278 8.643175 16 C 7.236165 6.286707 6.452743 8.021720 8.329789 17 C 6.060470 5.236457 5.469916 6.810632 7.104073 18 C 4.851656 3.926924 4.191028 5.650135 6.064511 19 H 3.935437 3.186762 3.553830 4.696963 5.108949 20 H 6.238004 5.608836 5.877967 6.908872 7.101783 21 H 8.177380 7.287494 7.450823 8.936205 9.179228 22 H 8.442648 7.300887 7.372539 9.281751 9.680607 23 H 6.938780 5.673616 5.704936 7.795796 8.357875 24 C 4.575457 3.196716 2.691561 5.118652 6.536618 25 C 5.365969 4.032643 3.356091 5.781741 7.389766 26 C 6.185483 4.937692 4.056840 6.403606 8.298438 27 C 6.319855 5.148895 4.204432 6.436664 8.446266 28 C 5.669281 4.529846 3.700961 5.852734 7.716177 29 C 4.759616 3.519984 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 6.965295 5.764534 4.872798 7.125843 9.067973 34 H 5.636601 4.343602 3.815417 6.114040 7.550539 35 C 5.175782 4.060900 4.345438 6.091359 6.434920 36 C 6.562600 5.358070 5.428355 7.407601 7.935901 37 H 7.177243 6.073568 6.219881 8.035213 8.384640 38 H 6.652931 5.385253 5.244963 7.383034 8.230975 39 H 7.174238 5.933372 6.000546 8.048781 8.534573 40 H 4.804113 3.825386 4.148851 5.670976 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 6.611472 4.339894 1.391141 0.000000 15 C 7.371141 5.230958 2.393647 1.373173 0.000000 16 C 7.171582 5.347311 2.761830 2.386440 1.380051 17 C 6.153083 4.612360 2.393678 2.762696 2.390866 18 C 5.205916 3.559997 1.389614 2.402847 2.762786 19 H 4.536608 3.329272 2.151114 3.387869 3.843913 20 H 6.303278 5.137134 3.372541 3.844445 3.372685 21 H 7.999754 6.283724 3.843911 3.365436 2.136319 22 H 8.315962 6.105250 3.372973 2.126806 1.081774 23 H 7.104586 4.717831 2.156577 1.079843 2.118594 24 C 6.341843 4.627005 2.965565 3.668938 4.884978 25 C 7.315234 5.612727 3.193091 3.686016 4.642845 26 C 8.490028 6.910977 4.571449 4.943812 5.808084 27 C 8.800612 7.347898 5.495180 5.928871 6.940884 28 C 8.015908 6.631965 5.371242 5.922752 7.109001 29 C 6.759003 5.266756 4.266232 4.928733 6.201373 30 H 6.302608 4.927340 4.634638 5.347150 6.684846 31 H 8.522172 7.281910 6.347169 6.900371 8.122921 32 H 9.804763 8.417785 6.535420 6.911932 7.862552 33 H 9.301999 7.728496 5.111995 5.355746 6.006887 34 H 7.325730 5.563023 2.680559 3.076044 3.810471 35 C 5.233063 3.036339 3.026291 3.422432 4.743622 36 C 6.748333 4.498176 3.747742 3.611827 4.878781 37 H 7.073199 4.925069 4.719503 4.549094 5.750700 38 H 7.339434 5.198645 4.110487 4.022819 5.305912 39 H 7.206270 4.818912 3.524756 3.000688 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 2.138565 1.081750 2.127938 2.440770 0.000000 21 H 1.082085 2.135666 3.366256 4.253023 2.463964 22 H 2.139603 3.372266 3.844560 4.925680 4.267651 23 H 3.358182 3.842297 3.389520 4.293200 4.924025 24 C 5.447482 5.007035 3.831848 3.918133 5.811421 25 C 5.115076 4.774148 3.854074 4.061178 5.527431 26 C 6.284867 5.996733 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 6.829369 6.374775 5.146916 5.108977 7.155002 30 H 7.336033 6.843067 5.544143 5.438017 7.623963 31 H 8.783092 8.361172 7.182021 7.092102 9.099068 32 H 8.416690 8.111552 7.198604 7.229109 8.775341 33 H 6.396060 6.191081 5.567133 5.770361 6.801425 34 H 4.159796 3.876237 3.161672 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 6.863513 6.984277 6.037516 6.483171 7.996078 38 H 6.394739 6.455222 5.455095 5.887582 7.470442 39 H 5.334761 5.649903 4.896204 5.561787 6.712235 40 H 6.514657 6.145278 4.913573 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 5.623214 3.625426 0.000000 25 C 6.049779 5.323832 3.760210 1.396672 0.000000 26 C 7.139763 6.375348 4.904864 2.411273 1.390005 27 C 8.408966 7.494584 5.741747 2.782977 2.409124 28 C 8.729166 7.713633 5.658848 2.413469 2.788141 29 C 7.871207 6.878000 4.707588 1.401507 2.421520 30 H 8.405607 7.369787 5.077041 2.167450 3.409352 31 H 9.786017 8.705573 6.569321 3.394267 3.870804 32 H 9.276782 8.360714 6.697901 3.865903 3.389733 33 H 7.133999 6.499199 5.383213 3.390847 2.142820 34 H 5.044488 4.522476 3.377682 2.157675 1.082052 35 C 6.594771 5.346060 3.081684 2.973817 4.132884 36 C 6.944826 5.206817 2.838719 3.396807 4.330790 37 H 7.809182 5.992510 3.742819 4.367415 5.371296 38 H 7.379227 5.629225 3.233908 2.968124 3.830487 39 H 6.236461 4.294968 2.063941 3.806347 4.460458 40 H 7.570682 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 2.411623 1.392595 0.000000 29 C 2.785804 2.407611 1.386631 0.000000 30 H 3.869302 3.384451 2.136127 1.083600 0.000000 31 H 3.393194 2.151370 1.082664 2.141088 2.452345 32 H 2.146314 1.082927 2.147861 3.387300 4.274251 33 H 1.082596 2.148685 3.393705 3.868400 4.951891 34 H 2.142887 3.386838 3.870164 3.406087 4.311374 35 C 5.256397 5.476601 4.670905 3.356695 3.033276 36 C 5.249734 5.402495 4.692852 3.635792 3.455876 37 H 6.218287 6.226122 5.389599 4.383955 3.995282 38 H 4.522616 4.517565 3.819221 2.965859 2.921015 39 H 5.427546 5.799564 5.318021 4.328995 4.347761 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 2.475227 0.000000 34 H 4.952824 4.279025 2.460710 0.000000 35 C 5.277208 6.511930 6.178519 4.414531 0.000000 36 C 5.242247 6.342923 6.108803 4.659802 1.532150 37 H 5.771798 7.113555 7.099941 5.745335 2.146067 38 H 4.329190 5.394440 5.400888 4.349335 2.187849 39 H 5.977140 6.727733 6.148780 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 1.762005 0.000000 39 H 1.088605 1.753525 1.767362 0.000000 40 H 2.168502 2.438394 2.570705 3.086320 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 -1.053236 0.155503 3 6 0 -2.644473 -0.854030 0.770202 4 6 0 -3.724717 -1.651928 0.421193 5 6 0 -3.575603 -2.646806 -0.542444 6 6 0 -2.345214 -2.842556 -1.158984 7 6 0 -1.255975 -2.049379 -0.813497 8 1 0 -0.302254 -2.210441 -1.298388 9 1 0 -2.228715 -3.613266 -1.910415 10 1 0 -4.420964 -3.267576 -0.812283 11 1 0 -4.683418 -1.496406 0.899681 12 1 0 -2.780747 -0.076516 1.512257 13 6 0 -0.313704 1.676957 0.026928 14 6 0 0.357636 2.768511 0.568301 15 6 0 0.125022 4.029520 0.077026 16 6 0 -0.767063 4.216594 -0.959182 17 6 0 -1.428859 3.138155 -1.506377 18 6 0 -1.208246 1.871902 -1.018451 19 1 0 -1.741399 1.035476 -1.448702 20 1 0 -2.127978 3.282773 -2.319089 21 1 0 -0.946987 5.212302 -1.342721 22 1 0 0.646647 4.874662 0.505835 23 1 0 1.072286 2.642166 1.367909 24 6 0 1.523647 -0.648113 -0.086069 25 6 0 2.180993 0.039209 -1.108897 26 6 0 3.350477 -0.480939 -1.650991 27 6 0 3.866853 -1.680445 -1.176317 28 6 0 3.214575 -2.368764 -0.156477 29 6 0 2.046570 -1.858357 0.389413 30 1 0 1.546571 -2.409081 1.177381 31 1 0 3.616673 -3.303390 0.213593 32 1 0 4.779425 -2.081599 -1.599422 33 1 0 3.857286 0.054693 -2.443618 34 1 0 1.788253 0.976029 -1.481672 35 6 0 0.103220 -0.070878 2.462023 36 6 0 1.385021 0.438140 3.129384 37 1 0 1.340881 0.202690 4.193773 38 1 0 2.275599 -0.037948 2.719644 39 1 0 1.501174 1.517182 3.044310 40 1 0 -0.053057 -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 1717.3458903752 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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. Inv3: Mode=1 IEnd= 25351947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1623 47. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 2378 1129. Error on total polarization charges = 0.02091 SCF Done: E(RB3LYP) = -1115.09951422 A.U. after 16 cycles NFock= 16 Conv=0.50D-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 -- -77.10222 -10.19942 -10.19688 -10.19302 -10.19149 Alpha occ. eigenvalues -- -10.18929 -10.18905 -10.18866 -10.18850 -10.18835 Alpha occ. eigenvalues -- -10.18706 -10.18570 -10.18514 -10.18481 -10.18464 Alpha occ. eigenvalues -- -10.18458 -10.18413 -10.18248 -10.18238 -10.14509 Alpha occ. eigenvalues -- -10.12095 -6.59387 -4.75547 -4.75478 -4.75308 Alpha occ. eigenvalues -- -0.88550 -0.87563 -0.87178 -0.80077 -0.76944 Alpha occ. eigenvalues -- -0.76643 -0.76373 -0.76131 -0.76022 -0.72434 Alpha occ. eigenvalues -- -0.67619 -0.62553 -0.62528 -0.62114 -0.61521 Alpha occ. eigenvalues -- -0.61361 -0.59062 -0.55491 -0.53680 -0.53511 Alpha occ. eigenvalues -- -0.50628 -0.47791 -0.47488 -0.47004 -0.46591 Alpha occ. eigenvalues -- -0.46513 -0.45589 -0.44253 -0.43834 -0.43760 Alpha occ. eigenvalues -- -0.42939 -0.42892 -0.40812 -0.39558 -0.39067 Alpha occ. eigenvalues -- -0.38759 -0.38042 -0.38008 -0.36347 -0.36192 Alpha occ. eigenvalues -- -0.36182 -0.35538 -0.34736 -0.33435 -0.31532 Alpha occ. eigenvalues -- -0.27911 -0.27842 -0.27605 -0.27052 -0.26930 Alpha occ. eigenvalues -- -0.26478 -0.15923 Alpha virt. eigenvalues -- -0.04562 -0.04422 -0.04245 -0.03403 -0.02131 Alpha virt. eigenvalues -- -0.01975 -0.00497 0.00721 0.00797 0.01388 Alpha virt. eigenvalues -- 0.02328 0.02447 0.02958 0.03335 0.03462 Alpha virt. eigenvalues -- 0.04276 0.04439 0.04706 0.05419 0.05759 Alpha virt. eigenvalues -- 0.05843 0.06339 0.06429 0.07134 0.07491 Alpha virt. eigenvalues -- 0.07618 0.08056 0.08314 0.08388 0.08806 Alpha virt. eigenvalues -- 0.09204 0.09927 0.10151 0.10331 0.10667 Alpha virt. eigenvalues -- 0.10979 0.11269 0.11491 0.11624 0.11912 Alpha virt. eigenvalues -- 0.12377 0.12539 0.12896 0.13445 0.13688 Alpha virt. eigenvalues -- 0.13783 0.13889 0.14591 0.14766 0.14823 Alpha virt. eigenvalues -- 0.15296 0.15587 0.15880 0.16322 0.16716 Alpha virt. eigenvalues -- 0.17012 0.17248 0.17321 0.17492 0.17753 Alpha virt. eigenvalues -- 0.17931 0.18166 0.18344 0.18497 0.19268 Alpha virt. eigenvalues -- 0.19293 0.19920 0.20175 0.20596 0.20777 Alpha virt. eigenvalues -- 0.20827 0.20908 0.21128 0.21281 0.21735 Alpha virt. eigenvalues -- 0.21895 0.22036 0.22111 0.22388 0.22672 Alpha virt. eigenvalues -- 0.23181 0.23493 0.23682 0.23911 0.24651 Alpha virt. eigenvalues -- 0.24760 0.24963 0.25358 0.25703 0.25788 Alpha virt. eigenvalues -- 0.25936 0.26098 0.26399 0.26912 0.27003 Alpha virt. eigenvalues -- 0.27075 0.27459 0.27594 0.27750 0.28010 Alpha virt. eigenvalues -- 0.28160 0.28883 0.29028 0.29352 0.29950 Alpha virt. eigenvalues -- 0.30003 0.30938 0.31335 0.31786 0.32110 Alpha virt. eigenvalues -- 0.32505 0.32777 0.32959 0.33039 0.33772 Alpha virt. eigenvalues -- 0.34023 0.34830 0.34998 0.35717 0.36129 Alpha virt. eigenvalues -- 0.36605 0.37475 0.37841 0.38632 0.39023 Alpha virt. eigenvalues -- 0.41516 0.43025 0.44048 0.44527 0.46390 Alpha virt. eigenvalues -- 0.46788 0.47227 0.47678 0.49314 0.49428 Alpha virt. eigenvalues -- 0.49532 0.50197 0.50479 0.50790 0.51075 Alpha virt. eigenvalues -- 0.51280 0.51416 0.51782 0.52271 0.52640 Alpha virt. eigenvalues -- 0.52850 0.53763 0.54161 0.54456 0.54846 Alpha virt. eigenvalues -- 0.55216 0.55974 0.56179 0.56576 0.57406 Alpha virt. eigenvalues -- 0.57695 0.58547 0.58895 0.59227 0.59854 Alpha virt. eigenvalues -- 0.60450 0.61331 0.61536 0.62212 0.62967 Alpha virt. eigenvalues -- 0.63227 0.63649 0.63874 0.64088 0.64323 Alpha virt. eigenvalues -- 0.64421 0.64587 0.65040 0.65330 0.65529 Alpha virt. eigenvalues -- 0.65755 0.66224 0.66971 0.67209 0.67644 Alpha virt. eigenvalues -- 0.68380 0.68672 0.68767 0.69083 0.69722 Alpha virt. eigenvalues -- 0.70047 0.70543 0.70910 0.71105 0.71423 Alpha virt. eigenvalues -- 0.71559 0.71920 0.72347 0.72911 0.73218 Alpha virt. eigenvalues -- 0.74348 0.74900 0.75183 0.75377 0.76136 Alpha virt. eigenvalues -- 0.76229 0.76331 0.76763 0.76992 0.77510 Alpha virt. eigenvalues -- 0.78041 0.78491 0.78865 0.79306 0.79416 Alpha virt. eigenvalues -- 0.79765 0.80159 0.80529 0.80826 0.81058 Alpha virt. eigenvalues -- 0.81400 0.81631 0.81847 0.82049 0.82364 Alpha virt. eigenvalues -- 0.82622 0.82843 0.83364 0.83459 0.83808 Alpha virt. eigenvalues -- 0.84121 0.84874 0.85583 0.86087 0.86973 Alpha virt. eigenvalues -- 0.88014 0.88031 0.88390 0.89323 0.90813 Alpha virt. eigenvalues -- 0.91833 0.92349 0.93533 0.93702 0.94573 Alpha virt. eigenvalues -- 0.95287 0.96050 0.96664 0.98041 0.98701 Alpha virt. eigenvalues -- 0.99036 0.99393 1.00194 1.00845 1.01379 Alpha virt. eigenvalues -- 1.02453 1.03100 1.03976 1.04967 1.05629 Alpha virt. eigenvalues -- 1.06028 1.08449 1.08755 1.13147 1.13432 Alpha virt. eigenvalues -- 1.14065 1.14613 1.15504 1.16256 1.16537 Alpha virt. eigenvalues -- 1.17359 1.18309 1.18625 1.19431 1.20505 Alpha virt. eigenvalues -- 1.21286 1.22402 1.22707 1.23794 1.24233 Alpha virt. eigenvalues -- 1.24873 1.25304 1.26117 1.26299 1.26819 Alpha virt. eigenvalues -- 1.27697 1.28955 1.29381 1.30501 1.31653 Alpha virt. eigenvalues -- 1.31884 1.32683 1.33647 1.34226 1.34393 Alpha virt. eigenvalues -- 1.35039 1.35146 1.35373 1.36381 1.36662 Alpha virt. eigenvalues -- 1.37219 1.38057 1.38377 1.38617 1.39053 Alpha virt. eigenvalues -- 1.39780 1.39864 1.41071 1.41896 1.42124 Alpha virt. eigenvalues -- 1.42876 1.44973 1.48101 1.48862 1.49069 Alpha virt. eigenvalues -- 1.50114 1.50826 1.52976 1.54407 1.55187 Alpha virt. eigenvalues -- 1.55595 1.56630 1.56785 1.57020 1.57363 Alpha virt. eigenvalues -- 1.57804 1.58513 1.58977 1.60008 1.60160 Alpha virt. eigenvalues -- 1.60981 1.61937 1.63995 1.64492 1.66041 Alpha virt. eigenvalues -- 1.66798 1.67833 1.68255 1.68545 1.72168 Alpha virt. eigenvalues -- 1.73078 1.75025 1.76431 1.78590 1.79200 Alpha virt. eigenvalues -- 1.79869 1.80290 1.81814 1.83919 1.84608 Alpha virt. eigenvalues -- 1.89325 1.89558 1.90913 1.91936 1.92939 Alpha virt. eigenvalues -- 1.93820 1.97233 1.98752 2.00304 2.00625 Alpha virt. eigenvalues -- 2.01383 2.05266 2.09900 2.10774 2.11564 Alpha virt. eigenvalues -- 2.15133 2.15768 2.16801 2.20732 2.22376 Alpha virt. eigenvalues -- 2.23253 2.24652 2.25770 2.26684 2.28152 Alpha virt. eigenvalues -- 2.29893 2.32050 2.33342 2.34353 2.35363 Alpha virt. eigenvalues -- 2.35576 2.36270 2.36931 2.37548 2.39690 Alpha virt. eigenvalues -- 2.42958 2.44232 2.44871 2.45985 2.48316 Alpha virt. eigenvalues -- 2.49814 2.51254 2.52751 2.56409 2.58837 Alpha virt. eigenvalues -- 2.59796 2.60132 2.66652 2.67001 2.67183 Alpha virt. eigenvalues -- 2.68400 2.69350 2.69424 2.70143 2.71424 Alpha virt. eigenvalues -- 2.72838 2.73086 2.74004 2.74424 2.75262 Alpha virt. eigenvalues -- 2.75694 2.75961 2.76601 2.76754 2.77760 Alpha virt. eigenvalues -- 2.78341 2.78577 2.81148 2.82076 2.83623 Alpha virt. eigenvalues -- 2.84099 2.84296 2.84364 2.84703 2.85115 Alpha virt. eigenvalues -- 2.85600 2.86283 2.87217 2.87809 2.88717 Alpha virt. eigenvalues -- 2.89325 2.92518 2.92799 2.93178 2.94749 Alpha virt. eigenvalues -- 2.95287 2.96983 2.97597 2.98769 2.99132 Alpha virt. eigenvalues -- 3.03149 3.03498 3.04667 3.06154 3.09016 Alpha virt. eigenvalues -- 3.10230 3.11095 3.11360 3.11987 3.12325 Alpha virt. eigenvalues -- 3.12920 3.13466 3.15338 3.15636 3.17012 Alpha virt. eigenvalues -- 3.17550 3.19023 3.20318 3.20928 3.21954 Alpha virt. eigenvalues -- 3.23102 3.23783 3.24170 3.24829 3.25767 Alpha virt. eigenvalues -- 3.26859 3.27703 3.28353 3.28799 3.29265 Alpha virt. eigenvalues -- 3.29671 3.29782 3.30878 3.31505 3.31800 Alpha virt. eigenvalues -- 3.33020 3.33608 3.34270 3.34657 3.34901 Alpha virt. eigenvalues -- 3.36512 3.37159 3.37399 3.38430 3.39708 Alpha virt. eigenvalues -- 3.40496 3.41275 3.42981 3.44354 3.44828 Alpha virt. eigenvalues -- 3.45354 3.46615 3.47208 3.48247 3.49190 Alpha virt. eigenvalues -- 3.49302 3.50691 3.51056 3.51989 3.52341 Alpha virt. eigenvalues -- 3.53715 3.54248 3.55022 3.56181 3.56662 Alpha virt. eigenvalues -- 3.57575 3.57843 3.58658 3.59360 3.59745 Alpha virt. eigenvalues -- 3.60236 3.60974 3.61540 3.62522 3.62933 Alpha virt. eigenvalues -- 3.63357 3.64151 3.64539 3.65359 3.66095 Alpha virt. eigenvalues -- 3.67887 3.69305 3.69919 3.72133 3.72538 Alpha virt. eigenvalues -- 3.73080 3.74715 3.75177 3.75683 3.76206 Alpha virt. eigenvalues -- 3.76501 3.77104 3.77440 3.77720 3.78728 Alpha virt. eigenvalues -- 3.79355 3.79787 3.80816 3.82389 3.85737 Alpha virt. eigenvalues -- 3.86966 3.87358 3.87805 3.88356 3.89291 Alpha virt. eigenvalues -- 3.90512 3.92182 3.92323 3.92649 3.93374 Alpha virt. eigenvalues -- 3.93582 3.94000 3.95275 3.95740 3.96219 Alpha virt. eigenvalues -- 3.97231 3.98375 3.98635 3.98789 3.99629 Alpha virt. eigenvalues -- 4.02239 4.06199 4.07084 4.08391 4.12757 Alpha virt. eigenvalues -- 4.23079 4.23308 4.25974 4.28608 4.44135 Alpha virt. eigenvalues -- 4.45503 4.47609 4.49036 4.52652 4.53270 Alpha virt. eigenvalues -- 4.55320 4.63747 4.64523 4.66566 4.79855 Alpha virt. eigenvalues -- 4.82202 4.83163 4.83478 4.84059 4.85812 Alpha virt. eigenvalues -- 5.27669 5.28106 5.32806 7.63235 14.44761 Alpha virt. eigenvalues -- 14.49957 14.51108 23.67900 23.68781 23.70052 Alpha virt. eigenvalues -- 23.87027 23.99323 23.99875 24.00025 24.00706 Alpha virt. eigenvalues -- 24.02906 24.03064 24.03360 24.06991 24.08735 Alpha virt. eigenvalues -- 24.09082 24.09839 24.10547 24.11756 24.12736 Alpha virt. eigenvalues -- 24.13003 24.16621 163.85784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 18.815329 -0.031232 -0.911340 -0.246399 -0.076926 0.196079 2 C -0.031232 9.056762 -0.905412 -0.407742 -0.970208 0.219461 3 C -0.911340 -0.905412 7.449845 0.021779 0.272678 -0.445237 4 C -0.246399 -0.407742 0.021779 7.332822 0.131823 0.444642 5 C -0.076926 -0.970208 0.272678 0.131823 5.673506 -0.106300 6 C 0.196079 0.219461 -0.445237 0.444642 -0.106300 7.601879 7 C -0.141177 -1.782996 -0.253145 -1.209602 0.784811 -1.849719 8 H -0.048267 -0.022784 -0.010005 -0.023376 0.025716 -0.096037 9 H -0.002714 0.029653 0.002319 0.013506 -0.076084 0.425647 10 H -0.001772 0.001003 0.016867 -0.056449 0.438868 -0.050659 11 H -0.003687 0.014712 -0.041580 0.426387 -0.066286 0.015467 12 H -0.028642 -0.010205 0.385693 -0.072484 0.030396 -0.000849 13 C -0.033305 -0.362539 0.039350 -0.186641 -0.012889 0.105247 14 C -0.314477 -0.046659 0.000318 0.048011 0.003249 -0.031509 15 C 0.060925 0.137073 -0.169996 -0.019617 0.000062 -0.000901 16 C -0.199856 -0.038196 0.056402 0.009433 -0.000291 -0.003519 17 C 0.115363 0.087154 -0.166118 -0.028241 -0.003855 -0.104627 18 C -0.926131 0.056194 0.638383 0.270699 0.007117 -0.024324 19 H -0.064967 -0.029911 0.023696 -0.006695 0.001252 0.015348 20 H -0.002438 -0.001252 -0.000874 -0.000264 -0.000045 0.000551 21 H -0.002299 -0.000203 0.000198 0.000025 0.000002 -0.000007 22 H -0.003336 0.000081 -0.000159 0.000013 -0.000003 0.000016 23 H -0.013099 -0.002431 0.001079 -0.000503 -0.000075 0.000524 24 C -1.337342 0.007192 0.565663 0.118418 0.024256 -0.220983 25 C -0.682267 0.325466 -0.306028 0.015974 -0.050089 0.252461 26 C 0.326454 0.011474 0.102753 0.002843 0.008115 -0.052451 27 C -0.080052 -0.035639 -0.041854 0.001575 -0.005059 0.041545 28 C 0.190555 -0.157911 0.046240 -0.030160 0.022306 -0.115761 29 C -0.020053 0.030396 -0.208817 -0.071270 0.010806 0.030052 30 H 0.004458 -0.013012 -0.007761 0.000232 -0.000805 -0.002249 31 H -0.003308 0.001371 0.000015 -0.000013 0.000005 -0.001252 32 H -0.002087 0.000352 -0.000006 -0.000005 0.000005 -0.000115 33 H -0.002462 0.000362 0.000057 -0.000003 0.000001 -0.000158 34 H -0.076442 -0.010834 -0.006548 -0.000127 -0.000240 -0.002233 35 C -0.762023 -0.216966 0.364723 0.035518 0.010258 0.033432 36 C -0.266863 0.116421 -0.054810 -0.023172 0.003429 -0.019382 37 H 0.029515 0.003696 -0.003624 -0.000232 -0.000027 0.000130 38 H -0.149133 0.010694 0.000252 -0.000324 0.000157 0.000565 39 H 0.101969 -0.008844 0.004585 0.000499 -0.000138 0.000219 40 H 0.080000 0.067689 -0.027411 -0.001818 -0.005360 0.004527 7 8 9 10 11 12 1 P -0.141177 -0.048267 -0.002714 -0.001772 -0.003687 -0.028642 2 C -1.782996 -0.022784 0.029653 0.001003 0.014712 -0.010205 3 C -0.253145 -0.010005 0.002319 0.016867 -0.041580 0.385693 4 C -1.209602 -0.023376 0.013506 -0.056449 0.426387 -0.072484 5 C 0.784811 0.025716 -0.076084 0.438868 -0.066286 0.030396 6 C -1.849719 -0.096037 0.425647 -0.050659 0.015467 -0.000849 7 C 10.429537 0.484015 -0.050056 -0.006133 -0.002716 0.014301 8 H 0.484015 0.540594 -0.003351 -0.000446 0.000080 0.000331 9 H -0.050056 -0.003351 0.559432 -0.005305 -0.000340 0.000078 10 H -0.006133 -0.000446 -0.005305 0.562325 -0.005260 -0.000384 11 H -0.002716 0.000080 -0.000340 -0.005260 0.558919 -0.004231 12 H 0.014301 0.000331 0.000078 -0.000384 -0.004231 0.523406 13 C 0.582641 -0.007309 -0.000198 0.000269 0.000457 0.000211 14 C 0.024710 -0.000697 -0.000032 -0.000011 -0.000150 -0.003539 15 C 0.029894 0.000523 -0.000001 -0.000002 0.000003 0.000339 16 C -0.016677 -0.000448 0.000009 0.000005 0.000008 -0.000933 17 C 0.080575 0.001200 0.000072 -0.000131 -0.000168 0.000457 18 C -0.568272 -0.005894 0.000189 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-0.000203 0.000081 -0.002431 0.007192 3 C 0.023696 -0.000874 0.000198 -0.000159 0.001079 0.565663 4 C -0.006695 -0.000264 0.000025 0.000013 -0.000503 0.118418 5 C 0.001252 -0.000045 0.000002 -0.000003 -0.000075 0.024256 6 C 0.015348 0.000551 -0.000007 0.000016 0.000524 -0.220983 7 C 0.012809 0.001845 -0.000080 0.000136 0.003460 -0.120436 8 H -0.000703 0.000002 0.000000 -0.000000 -0.000009 -0.027089 9 H -0.000023 0.000000 0.000000 -0.000000 -0.000000 -0.000917 10 H 0.000005 -0.000000 -0.000000 0.000000 0.000000 -0.000091 11 H -0.000019 0.000000 0.000000 -0.000000 -0.000000 0.000041 12 H -0.000481 0.000010 0.000000 -0.000001 -0.000083 -0.005265 13 C 0.007147 0.016935 0.005659 0.006514 0.008988 -0.367272 14 C -0.002476 0.004545 0.014272 -0.052631 0.390980 0.176739 15 C -0.003339 0.010045 -0.055387 0.438959 -0.083856 -0.054471 16 C 0.014979 -0.065977 0.434094 -0.062669 0.027759 -0.011299 17 C -0.096638 0.411704 -0.045516 0.009775 -0.000535 -0.001479 18 C 0.447148 -0.030890 -0.008761 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-0.000016 -0.001005 -0.027922 35 C 0.003362 0.000054 0.000087 0.000608 -0.002371 0.235552 36 C 0.000613 0.000002 -0.000032 0.000220 -0.005103 0.070581 37 H 0.000000 0.000000 -0.000000 -0.000002 0.000135 -0.019506 38 H 0.000011 0.000000 -0.000000 0.000003 -0.000939 0.073525 39 H -0.000027 -0.000000 0.000000 -0.000056 0.008861 -0.017954 40 H -0.000157 -0.000000 0.000000 -0.000001 -0.000195 -0.053066 25 26 27 28 29 30 1 P -0.682267 0.326454 -0.080052 0.190555 -0.020053 0.004458 2 C 0.325466 0.011474 -0.035639 -0.157911 0.030396 -0.013012 3 C -0.306028 0.102753 -0.041854 0.046240 -0.208817 -0.007761 4 C 0.015974 0.002843 0.001575 -0.030160 -0.071270 0.000232 5 C -0.050089 0.008115 -0.005059 0.022306 0.010806 -0.000805 6 C 0.252461 -0.052451 0.041545 -0.115761 0.030052 -0.002249 7 C -0.132996 -0.108400 0.044874 0.191361 0.201638 0.010508 8 H 0.014427 0.003244 0.000233 0.008884 0.017456 -0.000855 9 H 0.000769 0.000008 0.000005 0.000243 0.000551 0.000005 10 H 0.000038 0.000013 -0.000002 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0.065788 -0.170805 -0.005970 27 C 0.756477 0.010127 5.691737 0.048484 0.337981 0.032434 28 C -0.670060 0.065788 0.048484 6.884997 -0.498005 -0.024877 29 C 0.720230 -0.170805 0.337981 -0.498005 6.067275 0.382406 30 H 0.022734 -0.005970 0.032434 -0.024877 0.382406 0.533920 31 H -0.003748 0.016430 -0.070477 0.456017 -0.067172 -0.004189 32 H -0.004819 -0.049555 0.436686 -0.059126 0.014996 -0.000398 33 H -0.033905 0.418166 -0.076642 0.019536 -0.005608 0.000093 34 H 0.461469 -0.094178 0.026430 -0.012814 0.022836 0.000187 35 C 0.059608 0.011037 0.003555 -0.046418 -0.041729 0.000849 36 C -0.034865 -0.003898 -0.014979 0.012032 0.027143 -0.003998 37 H 0.004624 -0.001238 0.001064 0.003720 0.005772 0.000176 38 H -0.024745 0.022401 -0.014634 -0.054083 0.022394 -0.002560 39 H 0.005310 -0.002517 0.000678 0.004909 -0.001965 0.000135 40 H 0.006983 -0.001681 0.000416 0.007944 -0.004123 0.001488 31 32 33 34 35 36 1 P -0.003308 -0.002087 -0.002462 -0.076442 -0.762023 -0.266863 2 C 0.001371 0.000352 0.000362 -0.010834 -0.216966 0.116421 3 C 0.000015 -0.000006 0.000057 -0.006548 0.364723 -0.054810 4 C -0.000013 -0.000005 -0.000003 -0.000127 0.035518 -0.023172 5 C 0.000005 0.000005 0.000001 -0.000240 0.010258 0.003429 6 C -0.001252 -0.000115 -0.000158 -0.002233 0.033432 -0.019382 7 C -0.000976 -0.000042 -0.000318 0.009975 -0.155572 -0.037028 8 H -0.000015 0.000005 -0.000024 -0.000297 -0.001138 0.000763 9 H -0.000000 -0.000000 -0.000000 0.000001 0.000158 0.000043 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000089 -0.000009 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000563 0.000084 12 H -0.000000 0.000000 -0.000000 -0.000014 0.021477 0.001150 13 C 0.000026 -0.000153 -0.001938 -0.004166 0.079739 -0.092957 14 C 0.000074 0.000029 0.001085 0.023960 -0.074058 -0.011149 15 C 0.000003 0.000001 -0.000251 0.005447 0.013590 0.025639 16 C -0.000001 0.000003 0.000111 -0.002584 0.022324 -0.007653 17 C 0.000007 -0.000007 0.000662 0.019936 -0.135127 0.010001 18 C 0.000076 -0.000005 0.001048 -0.009890 0.179871 0.003908 19 H -0.000000 -0.000000 0.000000 -0.000742 0.003362 0.000613 20 H -0.000000 0.000000 0.000000 -0.000044 0.000054 0.000002 21 H -0.000000 -0.000000 -0.000000 0.000009 0.000087 -0.000032 22 H -0.000000 0.000000 -0.000000 -0.000016 0.000608 0.000220 23 H -0.000000 -0.000000 0.000008 -0.001005 -0.002371 -0.005103 24 C 0.016079 0.005209 0.022631 -0.027922 0.235552 0.070581 25 C -0.003748 -0.004819 -0.033905 0.461469 0.059608 -0.034865 26 C 0.016430 -0.049555 0.418166 -0.094178 0.011037 -0.003898 27 C -0.070477 0.436686 -0.076642 0.026430 0.003555 -0.014979 28 C 0.456017 -0.059126 0.019536 -0.012814 -0.046418 0.012032 29 C -0.067172 0.014996 -0.005608 0.022836 -0.041729 0.027143 30 H -0.004189 -0.000398 0.000093 0.000187 0.000849 -0.003998 31 H 0.559589 -0.005241 -0.000344 0.000083 0.000014 0.000049 32 H -0.005241 0.563711 -0.005420 -0.000443 0.000095 0.000052 33 H -0.000344 -0.005420 0.562397 -0.003118 -0.000026 -0.000113 34 H 0.000083 -0.000443 -0.003118 0.539416 -0.003688 0.000165 35 C 0.000014 0.000095 -0.000026 -0.003688 6.777867 0.017695 36 C 0.000049 0.000052 -0.000113 0.000165 0.017695 5.725276 37 H 0.000001 -0.000000 0.000000 0.000002 -0.087290 0.427972 38 H -0.000069 0.000000 -0.000026 -0.000169 0.005459 0.448097 39 H 0.000001 0.000000 0.000001 0.000008 -0.093515 0.382345 40 H 0.000008 0.000000 0.000000 0.000012 0.349230 -0.085371 37 38 39 40 1 P 0.029515 -0.149133 0.101969 0.080000 2 C 0.003696 0.010694 -0.008844 0.067689 3 C -0.003624 0.000252 0.004585 -0.027411 4 C -0.000232 -0.000324 0.000499 -0.001818 5 C -0.000027 0.000157 -0.000138 -0.005360 6 C 0.000130 0.000565 0.000219 0.004527 7 C 0.000792 -0.000917 -0.002200 -0.028084 8 H 0.000003 0.000007 0.000002 0.000203 9 H 0.000000 0.000000 -0.000000 -0.000003 10 H -0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 0.000008 12 H 0.000009 0.000057 -0.000039 -0.000075 13 C -0.000118 -0.014151 0.024408 0.004870 14 C 0.002605 0.011114 -0.012308 -0.005422 15 C -0.001101 0.017144 -0.048411 -0.001728 16 C -0.000097 0.000807 -0.002569 -0.000380 17 C 0.000259 -0.003516 0.003446 0.000872 18 C 0.000052 -0.003428 -0.000411 -0.000528 19 H 0.000000 0.000011 -0.000027 -0.000157 20 H 0.000000 0.000000 -0.000000 -0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 22 H -0.000002 0.000003 -0.000056 -0.000001 23 H 0.000135 -0.000939 0.008861 -0.000195 24 C -0.019506 0.073525 -0.017954 -0.053066 25 C 0.004624 -0.024745 0.005310 0.006983 26 C -0.001238 0.022401 -0.002517 -0.001681 27 C 0.001064 -0.014634 0.000678 0.000416 28 C 0.003720 -0.054083 0.004909 0.007944 29 C 0.005772 0.022394 -0.001965 -0.004123 30 H 0.000176 -0.002560 0.000135 0.001488 31 H 0.000001 -0.000069 0.000001 0.000008 32 H -0.000000 0.000000 0.000000 0.000000 33 H 0.000000 -0.000026 0.000001 0.000000 34 H 0.000002 -0.000169 0.000008 0.000012 35 C -0.087290 0.005459 -0.093515 0.349230 36 C 0.427972 0.448097 0.382345 -0.085371 37 H 0.591838 -0.040974 -0.026993 -0.009193 38 H -0.040974 0.659281 -0.056356 -0.006075 39 H -0.026993 -0.056356 0.626006 0.009239 40 H -0.009193 -0.006075 0.009239 0.611318 Mulliken charges: 1 1 P 1.513449 2 C 0.877771 3 C -0.432170 4 C -0.489063 5 C -0.074137 6 C -0.259521 7 C -0.440341 8 H 0.151053 9 H 0.106335 10 H 0.107223 11 H 0.108070 12 H 0.147037 13 C 0.514162 14 C -0.142582 15 C -0.269444 16 C -0.113065 17 C -0.136403 18 C -0.725685 19 H 0.145441 20 H 0.103364 21 H 0.105020 22 H 0.104880 23 H 0.113946 24 C 0.675777 25 C -0.598658 26 C -0.193745 27 C -0.141880 28 C -0.192473 29 C -0.352330 30 H 0.136456 31 H 0.106957 32 H 0.106275 33 H 0.104195 34 H 0.147577 35 C -0.606893 36 C -0.612297 37 H 0.118028 38 H 0.100129 39 H 0.101679 40 H 0.085863 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.513449 2 C 0.877771 3 C -0.285133 4 C -0.380993 5 C 0.033086 6 C -0.153186 7 C -0.289287 13 C 0.514162 14 C -0.028635 15 C -0.164564 16 C -0.008044 17 C -0.033039 18 C -0.580244 24 C 0.675777 25 C -0.451081 26 C -0.089550 27 C -0.035605 28 C -0.085516 29 C -0.215875 35 C -0.521031 36 C -0.292461 Electronic spatial extent (au): = 6198.4865 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3185 Y= -0.3494 Z= -6.0499 Tot= 6.0683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.6582 YY= -113.7254 ZZ= -143.9615 XY= 0.4858 XZ= 1.6928 YZ= -1.9579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7901 YY= 11.7230 ZZ= -18.5131 XY= 0.4858 XZ= 1.6928 YZ= -1.9579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.6332 YYY= 39.4062 ZZZ= -57.8541 XYY= 2.2009 XXY= -41.6338 XXZ= -28.5455 XZZ= 8.5284 YZZ= -2.1897 YYZ= -22.3181 XYZ= 4.3786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3402.6163 YYYY= -3229.8896 ZZZZ= -1612.4551 XXXY= 18.1948 XXXZ= -131.3171 YYYX= -8.9127 YYYZ= -12.1104 ZZZX= 20.7800 ZZZY= -32.6782 XXYY= -1097.7922 XXZZ= -843.6587 YYZZ= -820.9031 XXYZ= 14.7304 YYXZ= 93.9333 ZZXY= -4.9275 N-N= 1.717345890375D+03 E-N=-6.040775282843D+03 KE= 1.111273621485D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.040337120 -0.055888292 -0.017336813 2 6 -0.003347595 0.001969396 -0.000217891 3 6 0.000614086 0.000949740 -0.000819653 4 6 -0.002054063 -0.000570387 0.001349608 5 6 0.000850956 -0.000191177 0.001235437 6 6 -0.000849940 -0.000444204 0.000172914 7 6 0.002321322 0.000700202 0.001717922 8 1 0.000163003 0.000144860 -0.000258048 9 1 -0.000277321 -0.000095999 0.000436526 10 1 -0.000133094 0.000172446 0.000456261 11 1 0.000268010 0.000035800 0.000247176 12 1 -0.002416337 -0.000771004 -0.002033174 13 6 -0.009707604 -0.002964235 0.003363239 14 6 -0.002425311 -0.010620839 -0.002379703 15 6 0.004895222 0.003515818 -0.010416719 16 6 0.003852648 0.011701484 -0.003365551 17 6 0.001654630 0.011960875 0.005865425 18 6 -0.003435139 -0.005455214 0.006241646 19 1 -0.000829275 -0.000394278 0.000470856 20 1 0.000183140 0.001368561 0.000523914 21 1 0.000267559 0.001143566 -0.000353279 22 1 0.000437438 0.000417374 -0.001142496 23 1 -0.000061825 -0.001534015 0.000735976 24 6 -0.010086861 0.015095670 0.006710198 25 6 -0.003597405 -0.003733709 -0.001308587 26 6 -0.000823669 0.000696188 -0.002691391 27 6 -0.002368162 -0.000035393 -0.000696859 28 6 -0.000220375 0.000550688 -0.000317010 29 6 0.000224738 0.001137986 -0.000887897 30 1 0.001997461 0.001280963 -0.000532778 31 1 -0.000361368 -0.000370504 0.000052740 32 1 -0.000427221 0.000031005 -0.000201288 33 1 -0.000851060 0.000236427 -0.000410055 34 1 -0.000075721 0.000278617 0.000748871 35 6 -0.010681566 0.026692791 0.011524717 36 6 -0.000676067 0.005890015 0.011971530 37 1 0.000760935 -0.001088354 -0.000869215 38 1 -0.005169297 -0.003136730 -0.008019627 39 1 0.000755627 0.000202502 -0.003114774 40 1 0.001292380 0.001121356 0.003547851 ------------------------------------------------------------------- Cartesian Forces: Max 0.055888292 RMS 0.007963515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034761703 RMS 0.004100578 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 0.35744 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=-1.58106433D-02 EMin= 3.40668154D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05857194 RMS(Int)= 0.00114361 Iteration 2 RMS(Cart)= 0.00296551 RMS(Int)= 0.00039299 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00039299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42046 0.00229 0.00000 0.00851 0.00851 3.42897 R2 3.41719 0.00648 0.00000 0.02396 0.02396 3.44116 R3 3.41334 0.01273 0.00000 0.04679 0.04679 3.46014 R4 3.47817 -0.03476 0.00000 -0.14047 -0.14047 3.33769 R5 2.64863 -0.00264 0.00000 -0.00582 -0.00582 2.64281 R6 2.64036 0.00024 0.00000 0.00031 0.00031 2.64066 R7 2.62214 0.00262 0.00000 0.00529 0.00530 2.62744 R8 2.04732 -0.00109 0.00000 -0.00293 -0.00293 2.04439 R9 2.63250 -0.00007 0.00000 0.00004 0.00004 2.63254 R10 2.04601 0.00035 0.00000 0.00095 0.00095 2.04696 R11 2.62685 0.00033 0.00000 0.00088 0.00088 2.62773 R12 2.04650 0.00045 0.00000 0.00122 0.00122 2.04772 R13 2.62864 0.00125 0.00000 0.00257 0.00257 2.63121 R14 2.04598 0.00046 0.00000 0.00124 0.00124 2.04723 R15 2.04461 -0.00002 0.00000 -0.00005 -0.00005 2.04456 R16 2.62887 0.00772 0.00000 0.01534 0.01534 2.64421 R17 2.62599 0.00954 0.00000 0.01904 0.01903 2.64502 R18 2.59492 0.01635 0.00000 0.03141 0.03141 2.62633 R19 2.04061 0.00072 0.00000 0.00190 0.00190 2.04251 R20 2.60792 0.01219 0.00000 0.02447 0.02448 2.63240 R21 2.04426 0.00126 0.00000 0.00337 0.00337 2.04763 R22 2.60510 0.01097 0.00000 0.02202 0.02202 2.62712 R23 2.04485 0.00122 0.00000 0.00327 0.00327 2.04811 R24 2.59804 0.01695 0.00000 0.03289 0.03289 2.63093 R25 2.04421 0.00139 0.00000 0.00372 0.00372 2.04793 R26 2.04316 0.00076 0.00000 0.00204 0.00204 2.04520 R27 2.63933 0.00324 0.00000 0.00670 0.00674 2.64607 R28 2.64846 -0.00217 0.00000 -0.00489 -0.00484 2.64362 R29 2.62673 0.00308 0.00000 0.00647 0.00646 2.63319 R30 2.04478 0.00012 0.00000 0.00032 0.00032 2.04510 R31 2.62582 -0.00000 0.00000 0.00024 0.00020 2.62602 R32 2.04581 0.00079 0.00000 0.00213 0.00213 2.04794 R33 2.63162 0.00116 0.00000 0.00247 0.00244 2.63406 R34 2.04643 0.00046 0.00000 0.00123 0.00123 2.04766 R35 2.62035 0.00282 0.00000 0.00554 0.00554 2.62590 R36 2.04594 0.00049 0.00000 0.00132 0.00132 2.04726 R37 2.04771 -0.00020 0.00000 -0.00055 -0.00055 2.04716 R38 2.89534 -0.00034 0.00000 -0.00112 -0.00112 2.89423 R39 2.06598 0.00103 0.00000 0.00285 0.00285 2.06883 R40 2.06172 0.00141 0.00000 0.00388 0.00388 2.06559 R41 2.05943 0.00775 0.00000 0.02129 0.02129 2.08073 R42 2.05717 0.00240 0.00000 0.00657 0.00657 2.06374 A1 1.89833 0.00368 0.00000 -0.01189 -0.01400 1.88432 A2 1.91973 -0.00370 0.00000 -0.03396 -0.03628 1.88346 A3 1.85731 -0.00381 0.00000 -0.00384 -0.00329 1.85401 A4 1.92439 -0.00957 0.00000 -0.06611 -0.06811 1.85628 A5 1.95593 -0.00013 0.00000 0.01241 0.01345 1.96938 A6 1.90696 0.01361 0.00000 0.10396 0.10471 2.01167 A7 2.08016 -0.00231 0.00000 -0.00826 -0.00828 2.07188 A8 2.11158 0.00376 0.00000 0.01457 0.01455 2.12614 A9 2.09141 -0.00144 0.00000 -0.00625 -0.00625 2.08516 A10 2.09301 0.00071 0.00000 0.00246 0.00244 2.09545 A11 2.11065 -0.00339 0.00000 -0.01844 -0.01848 2.09217 A12 2.07948 0.00268 0.00000 0.01611 0.01607 2.09555 A13 2.09592 0.00072 0.00000 0.00326 0.00327 2.09920 A14 2.08931 -0.00027 0.00000 -0.00111 -0.00112 2.08819 A15 2.09795 -0.00045 0.00000 -0.00215 -0.00215 2.09580 A16 2.09685 -0.00131 0.00000 -0.00487 -0.00487 2.09198 A17 2.09229 0.00080 0.00000 0.00327 0.00327 2.09556 A18 2.09405 0.00051 0.00000 0.00159 0.00159 2.09564 A19 2.09745 -0.00037 0.00000 -0.00124 -0.00124 2.09620 A20 2.09822 -0.00005 0.00000 -0.00073 -0.00073 2.09750 A21 2.08751 0.00042 0.00000 0.00197 0.00197 2.08948 A22 2.09170 0.00168 0.00000 0.00662 0.00662 2.09832 A23 2.10395 -0.00115 0.00000 -0.00508 -0.00508 2.09887 A24 2.08753 -0.00053 0.00000 -0.00154 -0.00155 2.08599 A25 2.11396 -0.00232 0.00000 -0.00764 -0.00767 2.10629 A26 2.08204 0.00446 0.00000 0.01788 0.01786 2.09990 A27 2.08671 -0.00213 0.00000 -0.00983 -0.00986 2.07685 A28 2.09391 0.00182 0.00000 0.00634 0.00633 2.10024 A29 2.11266 -0.00240 0.00000 -0.01159 -0.01161 2.10105 A30 2.07656 0.00058 0.00000 0.00536 0.00534 2.08190 A31 2.09742 0.00051 0.00000 0.00269 0.00270 2.10012 A32 2.08741 0.00003 0.00000 0.00028 0.00027 2.08769 A33 2.09835 -0.00054 0.00000 -0.00297 -0.00297 2.09538 A34 2.09707 -0.00213 0.00000 -0.00730 -0.00729 2.08978 A35 2.09249 0.00114 0.00000 0.00408 0.00407 2.09656 A36 2.09363 0.00099 0.00000 0.00322 0.00322 2.09684 A37 2.09741 -0.00044 0.00000 -0.00091 -0.00091 2.09651 A38 2.09889 -0.00028 0.00000 -0.00240 -0.00240 2.09649 A39 2.08687 0.00072 0.00000 0.00332 0.00332 2.09019 A40 2.09381 0.00236 0.00000 0.00901 0.00900 2.10281 A41 2.10397 -0.00163 0.00000 -0.00707 -0.00707 2.09690 A42 2.08537 -0.00073 0.00000 -0.00196 -0.00196 2.08341 A43 2.10684 0.00809 0.00000 0.03098 0.03064 2.13748 A44 2.08445 -0.00391 0.00000 -0.01417 -0.01447 2.06998 A45 2.09186 -0.00416 0.00000 -0.01651 -0.01664 2.07522 A46 2.09144 0.00321 0.00000 0.01342 0.01348 2.10492 A47 2.10311 -0.00180 0.00000 -0.00782 -0.00786 2.09526 A48 2.08863 -0.00141 0.00000 -0.00562 -0.00565 2.08298 A49 2.09725 -0.00075 0.00000 -0.00271 -0.00273 2.09452 A50 2.08779 0.00096 0.00000 0.00465 0.00465 2.09244 A51 2.09815 -0.00020 0.00000 -0.00193 -0.00193 2.09622 A52 2.09762 -0.00181 0.00000 -0.00735 -0.00740 2.09022 A53 2.09378 0.00078 0.00000 0.00298 0.00299 2.09678 A54 2.09179 0.00103 0.00000 0.00437 0.00439 2.09617 A55 2.09544 0.00133 0.00000 0.00511 0.00510 2.10055 A56 2.09792 -0.00083 0.00000 -0.00347 -0.00348 2.09443 A57 2.08982 -0.00050 0.00000 -0.00164 -0.00165 2.08817 A58 2.09276 0.00218 0.00000 0.00806 0.00812 2.10088 A59 2.10996 -0.00342 0.00000 -0.01727 -0.01734 2.09262 A60 2.08044 0.00124 0.00000 0.00929 0.00922 2.08967 A61 2.06136 -0.00276 0.00000 -0.00904 -0.00902 2.05234 A62 1.81742 -0.00065 0.00000 -0.00354 -0.00352 1.81390 A63 1.92427 0.00296 0.00000 0.02432 0.02434 1.94861 A64 1.89589 -0.00115 0.00000 -0.00993 -0.00998 1.88591 A65 1.95494 0.00896 0.00000 0.05525 0.05493 2.00987 A66 1.96550 0.00099 0.00000 0.00482 0.00449 1.96999 A67 1.88135 -0.00332 0.00000 -0.01692 -0.01696 1.86439 A68 1.86970 -0.00165 0.00000 -0.01777 -0.01782 1.85188 A69 1.89277 -0.00446 0.00000 -0.01955 -0.02004 1.87273 D1 -1.20597 -0.00444 0.00000 -0.06193 -0.06207 -1.26805 D2 1.92812 -0.00413 0.00000 -0.05252 -0.05264 1.87547 D3 2.96800 0.00728 0.00000 0.04753 0.04737 3.01536 D4 -0.18110 0.00758 0.00000 0.05694 0.05680 -0.12430 D5 0.90437 -0.00476 0.00000 -0.05587 -0.05559 0.84877 D6 -2.24473 -0.00446 0.00000 -0.04645 -0.04616 -2.29089 D7 2.79762 0.00157 0.00000 0.01758 0.01709 2.81470 D8 -0.37711 0.00203 0.00000 0.03206 0.03163 -0.34547 D9 -1.37922 -0.00654 0.00000 -0.07229 -0.07159 -1.45081 D10 1.72924 -0.00608 0.00000 -0.05782 -0.05704 1.67220 D11 0.74905 0.00401 0.00000 0.02247 0.02216 0.77121 D12 -2.42567 0.00447 0.00000 0.03695 0.03671 -2.38897 D13 1.92998 -0.00122 0.00000 -0.02561 -0.02423 1.90575 D14 -1.20328 -0.00260 0.00000 -0.06808 -0.06704 -1.27032 D15 -0.16349 0.00263 0.00000 0.05253 0.05098 -0.11251 D16 2.98644 0.00125 0.00000 0.01006 0.00817 2.99461 D17 -2.32047 -0.00004 0.00000 0.01069 0.01137 -2.30910 D18 0.82946 -0.00142 0.00000 -0.03179 -0.03145 0.79802 D19 2.88434 -0.00059 0.00000 -0.02273 -0.02211 2.86224 D20 0.74412 -0.00216 0.00000 -0.04579 -0.04517 0.69895 D21 -1.32589 0.00143 0.00000 -0.03264 -0.03373 -1.35962 D22 2.81707 -0.00014 0.00000 -0.05570 -0.05679 2.76028 D23 0.81231 -0.00125 0.00000 -0.03522 -0.03475 0.77757 D24 -1.32791 -0.00282 0.00000 -0.05828 -0.05781 -1.38572 D25 -3.14150 0.00054 0.00000 0.01472 0.01461 -3.12689 D26 0.00971 -0.00009 0.00000 -0.00157 -0.00151 0.00820 D27 0.00751 0.00021 0.00000 0.00532 0.00531 0.01282 D28 -3.12446 -0.00041 0.00000 -0.01096 -0.01081 -3.13527 D29 -3.13919 -0.00051 0.00000 -0.01450 -0.01450 3.12949 D30 0.00307 -0.00033 0.00000 -0.00981 -0.00983 -0.00676 D31 -0.00516 -0.00021 0.00000 -0.00503 -0.00501 -0.01016 D32 3.13711 -0.00003 0.00000 -0.00035 -0.00033 3.13677 D33 -0.00414 -0.00015 0.00000 -0.00373 -0.00377 -0.00792 D34 3.13940 -0.00017 0.00000 -0.00444 -0.00449 3.13491 D35 3.12800 0.00044 0.00000 0.01207 0.01219 3.14019 D36 -0.01164 0.00042 0.00000 0.01137 0.01147 -0.00017 D37 -0.00159 0.00006 0.00000 0.00180 0.00183 0.00024 D38 -3.14156 0.00008 0.00000 0.00204 0.00204 -3.13951 D39 3.13804 0.00008 0.00000 0.00251 0.00255 3.14060 D40 -0.00193 0.00010 0.00000 0.00275 0.00276 0.00084 D41 0.00396 -0.00005 0.00000 -0.00152 -0.00152 0.00244 D42 -3.13810 -0.00005 0.00000 -0.00142 -0.00143 -3.13954 D43 -3.13926 -0.00007 0.00000 -0.00175 -0.00173 -3.14099 D44 0.00186 -0.00006 0.00000 -0.00165 -0.00164 0.00022 D45 -0.00056 0.00013 0.00000 0.00314 0.00313 0.00257 D46 3.14037 -0.00005 0.00000 -0.00151 -0.00151 3.13886 D47 3.14150 0.00012 0.00000 0.00304 0.00304 -3.13865 D48 -0.00076 -0.00006 0.00000 -0.00160 -0.00160 -0.00236 D49 3.11852 0.00070 0.00000 0.01786 0.01772 3.13624 D50 -0.01202 0.00024 0.00000 0.00645 0.00639 -0.00564 D51 0.01014 0.00012 0.00000 0.00283 0.00284 0.01298 D52 -3.12040 -0.00034 0.00000 -0.00858 -0.00849 -3.12889 D53 -3.11407 -0.00075 0.00000 -0.02137 -0.02143 -3.13550 D54 0.03661 -0.00061 0.00000 -0.01764 -0.01768 0.01894 D55 -0.00508 -0.00031 0.00000 -0.00709 -0.00709 -0.01217 D56 -3.13758 -0.00017 0.00000 -0.00336 -0.00334 -3.14092 D57 -0.00749 0.00003 0.00000 0.00079 0.00075 -0.00674 D58 3.13621 -0.00008 0.00000 -0.00196 -0.00198 3.13423 D59 3.12328 0.00047 0.00000 0.01185 0.01185 3.13513 D60 -0.01621 0.00035 0.00000 0.00910 0.00912 -0.00709 D61 -0.00026 -0.00003 0.00000 -0.00029 -0.00026 -0.00053 D62 3.14148 -0.00003 0.00000 -0.00057 -0.00054 3.14093 D63 3.13921 0.00008 0.00000 0.00249 0.00248 -3.14149 D64 -0.00224 0.00008 0.00000 0.00220 0.00221 -0.00003 D65 0.00536 -0.00016 0.00000 -0.00404 -0.00401 0.00135 D66 -3.14088 0.00002 0.00000 0.00022 0.00023 -3.14065 D67 -3.13638 -0.00016 0.00000 -0.00375 -0.00373 -3.14011 D68 0.00057 0.00002 0.00000 0.00051 0.00051 0.00108 D69 -0.00264 0.00032 0.00000 0.00771 0.00772 0.00508 D70 3.12997 0.00018 0.00000 0.00398 0.00397 3.13394 D71 -3.13961 0.00014 0.00000 0.00349 0.00351 -3.13610 D72 -0.00701 -0.00000 0.00000 -0.00023 -0.00024 -0.00725 D73 -3.13253 -0.00152 0.00000 -0.04382 -0.04416 3.10649 D74 0.01186 -0.00130 0.00000 -0.03831 -0.03855 -0.02669 D75 0.00069 -0.00013 0.00000 -0.00115 -0.00121 -0.00052 D76 -3.13810 0.00008 0.00000 0.00436 0.00440 -3.13371 D77 3.13387 0.00116 0.00000 0.03328 0.03260 -3.11671 D78 -0.00057 0.00064 0.00000 0.02008 0.01960 0.01903 D79 0.00055 -0.00026 0.00000 -0.00905 -0.00889 -0.00834 D80 -3.13390 -0.00078 0.00000 -0.02226 -0.02189 3.12739 D81 -0.00177 0.00045 0.00000 0.01073 0.01069 0.00892 D82 -3.14148 0.00013 0.00000 0.00277 0.00282 -3.13867 D83 3.13705 0.00023 0.00000 0.00526 0.00512 -3.14102 D84 -0.00267 -0.00009 0.00000 -0.00269 -0.00276 -0.00543 D85 0.00162 -0.00037 0.00000 -0.01017 -0.01006 -0.00844 D86 -3.13914 -0.00019 0.00000 -0.00482 -0.00472 3.13932 D87 3.14132 -0.00005 0.00000 -0.00216 -0.00216 3.13916 D88 0.00056 0.00013 0.00000 0.00319 0.00318 0.00374 D89 -0.00037 -0.00003 0.00000 -0.00012 -0.00003 -0.00040 D90 -3.14158 0.00029 0.00000 0.00859 0.00858 -3.13300 D91 3.14039 -0.00021 0.00000 -0.00546 -0.00536 3.13502 D92 -0.00082 0.00012 0.00000 0.00325 0.00324 0.00242 D93 -0.00070 0.00034 0.00000 0.00968 0.00957 0.00887 D94 3.13386 0.00083 0.00000 0.02256 0.02245 -3.12688 D95 3.14050 0.00002 0.00000 0.00101 0.00100 3.14150 D96 -0.00812 0.00051 0.00000 0.01389 0.01388 0.00576 D97 -3.00903 -0.00064 0.00000 -0.01120 -0.01119 -3.02022 D98 -0.93293 -0.00004 0.00000 -0.00497 -0.00513 -0.93806 D99 1.20608 0.00157 0.00000 0.01448 0.01464 1.22072 D100 -0.92375 -0.00108 0.00000 -0.00253 -0.00253 -0.92628 D101 1.15235 -0.00049 0.00000 0.00370 0.00354 1.15588 D102 -2.99182 0.00112 0.00000 0.02315 0.02330 -2.96852 Item Value Threshold Converged? Maximum Force 0.034762 0.000450 NO RMS Force 0.004101 0.000300 NO Maximum Displacement 0.246244 0.001800 NO RMS Displacement 0.059037 0.001200 NO Predicted change in Energy=-8.714924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.045693 -0.070777 -0.016222 2 6 0 0.017718 -0.039335 1.797821 3 6 0 1.233668 -0.045210 2.488672 4 6 0 1.244796 -0.039281 3.878996 5 6 0 0.047510 -0.017954 4.590841 6 6 0 -1.163751 -0.002825 3.908051 7 6 0 -1.180785 -0.011902 2.515807 8 1 0 -2.128651 -0.002555 1.994222 9 1 0 -2.097845 0.015709 4.456468 10 1 0 0.060147 -0.011442 5.674355 11 1 0 2.190387 -0.050178 4.407268 12 1 0 2.165488 -0.060473 1.939253 13 6 0 0.594742 1.565132 -0.597878 14 6 0 1.084157 1.733407 -1.897909 15 6 0 1.495323 2.986475 -2.336417 16 6 0 1.416810 4.089040 -1.488687 17 6 0 0.923801 3.932924 -0.198238 18 6 0 0.511770 2.679225 0.245348 19 1 0 0.136617 2.570174 1.254645 20 1 0 0.859170 4.786610 0.466210 21 1 0 1.738941 5.064607 -1.833873 22 1 0 1.878830 3.102212 -3.343208 23 1 0 1.146825 0.890659 -2.571767 24 6 0 -1.676819 -0.275141 -0.602604 25 6 0 -2.383911 0.756457 -1.232283 26 6 0 -3.679202 0.545593 -1.700672 27 6 0 -4.284782 -0.694165 -1.535331 28 6 0 -3.588192 -1.726452 -0.909183 29 6 0 -2.292522 -1.522068 -0.450537 30 1 0 -1.755481 -2.335398 0.022369 31 1 0 -4.053603 -2.696881 -0.785362 32 1 0 -5.292742 -0.859815 -1.896878 33 1 0 -4.214834 1.351420 -2.188721 34 1 0 -1.922789 1.726312 -1.366273 35 6 0 1.155342 -1.367712 -0.470329 36 6 0 1.098938 -1.876570 -1.913781 37 1 0 1.751459 -2.750114 -1.990776 38 1 0 0.102476 -2.191643 -2.260414 39 1 0 1.478984 -1.150029 -2.635132 40 1 0 0.937038 -2.164787 0.247693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.814531 0.000000 3 C 2.772441 1.398514 0.000000 4 C 4.075729 2.415991 1.390382 0.000000 5 C 4.607367 2.793261 2.413883 1.393080 0.000000 6 C 4.106981 2.418734 2.786404 2.408999 1.390535 7 C 2.814051 1.397378 2.414835 2.782531 2.411331 8 H 2.962147 2.155650 3.398748 3.864437 3.387971 9 H 4.960564 3.398094 3.869743 3.392603 2.149824 10 H 5.690905 3.876866 3.395124 2.151158 1.083607 11 H 4.916035 3.395559 2.143910 1.083204 2.150966 12 H 2.884011 2.152525 1.081843 2.147260 3.393900 13 C 1.820982 2.940518 3.539522 4.799907 5.452378 14 C 2.806106 4.235366 4.735812 6.044903 6.800425 15 C 4.102624 5.332051 5.704477 6.917321 7.688281 16 C 4.620843 5.459128 5.739769 6.773821 7.463448 17 C 4.102904 4.536968 4.810515 5.701340 6.269976 18 C 2.801456 3.169358 3.602247 4.596846 5.135525 19 H 2.932233 2.668092 3.092987 3.863228 4.223333 20 H 4.948606 5.076513 5.251389 5.923263 6.383981 21 H 5.704657 6.496310 6.711924 7.676635 8.364826 22 H 4.949453 6.305810 6.658328 7.901343 8.719995 23 H 2.944089 4.607935 5.146983 6.518184 7.303220 24 C 1.831026 2.947728 4.252033 5.355017 5.478260 25 C 2.840087 3.947485 5.251195 6.318694 6.357696 26 C 4.134263 5.123360 6.483513 7.464619 7.334106 27 C 4.631341 5.481807 6.860541 7.766598 7.533658 28 C 4.091914 4.814232 6.133704 7.009350 6.810842 29 C 2.786059 3.548355 4.822248 5.784128 5.757917 30 H 2.893825 3.401230 4.501402 5.398832 5.430678 31 H 4.928714 5.505546 6.760612 7.542686 7.273193 32 H 5.714747 6.521117 7.905102 8.762043 8.444970 33 H 4.989438 5.978396 7.315378 8.280025 8.124361 34 H 2.987823 4.110300 5.287920 6.376814 6.512430 35 C 1.766232 2.864136 3.242041 4.548556 5.353932 36 C 2.823286 4.280241 4.770076 6.078913 6.846172 37 H 3.739967 4.970679 5.258333 6.485334 7.327062 38 H 3.088316 4.594440 5.332971 6.605294 7.188021 39 H 3.174555 4.797918 5.247301 6.612297 7.452879 40 H 2.291075 2.786681 3.098803 4.218869 4.925758 6 7 8 9 10 6 C 0.000000 7 C 1.392378 0.000000 8 H 2.143308 1.081937 0.000000 9 H 1.083345 2.146608 2.462506 0.000000 10 H 2.148914 3.393573 4.281856 2.478087 0.000000 11 H 3.391416 3.865733 4.947641 4.289020 2.478897 12 H 3.868246 3.395927 4.294882 4.951585 4.287873 13 C 5.084701 3.915937 4.073511 5.932719 6.489397 14 C 6.463494 5.258988 5.337077 7.311206 7.837874 15 C 7.416196 6.300468 6.389204 8.238908 8.672929 16 C 7.247582 6.292949 6.437554 8.018086 8.364428 17 C 6.058844 5.230390 5.441722 6.792732 7.126799 18 C 4.839024 3.906647 4.149979 5.624761 6.075999 19 H 3.918142 3.161201 3.506757 4.665810 5.119025 20 H 6.235156 5.602498 5.847905 6.886770 7.126326 21 H 8.189882 7.294893 7.435638 8.932004 9.217272 22 H 8.454544 7.306642 7.361226 9.283071 9.711792 23 H 6.937226 5.667079 5.689888 7.790347 8.366192 24 C 4.547901 3.168569 2.649899 5.084886 6.518190 25 C 5.337446 4.010743 3.324393 5.743903 7.366460 26 C 6.171387 4.932705 4.044368 6.379015 8.287583 27 C 6.312621 5.148980 4.193444 6.417808 8.445359 28 C 5.661674 4.523919 3.678566 5.834936 7.719755 29 C 4.751791 3.509381 2.883162 5.146004 6.732856 30 H 4.570510 3.456318 3.077274 5.030522 6.375125 31 H 6.134925 5.134190 4.323300 6.217710 8.115569 32 H 7.174970 6.090889 5.087929 7.165117 9.311107 33 H 6.950807 5.761656 4.866459 7.101007 9.053222 34 H 5.602190 4.317696 3.784744 6.071335 7.518128 35 C 5.139194 4.026502 4.326925 6.063861 6.387179 36 C 6.521074 5.319340 5.403865 7.374295 7.882741 37 H 7.130372 6.033668 6.203592 8.002117 8.313549 38 H 6.666649 5.404657 5.279391 7.404750 8.228950 39 H 7.149362 5.907781 5.980189 8.027668 8.506295 40 H 4.741900 3.776828 4.138123 5.628398 5.903769 11 12 13 14 15 11 H 0.000000 12 H 2.468163 0.000000 13 C 5.496071 3.398068 0.000000 14 C 6.645312 4.371623 1.399258 0.000000 15 C 7.428437 5.292860 2.419459 1.389794 0.000000 16 C 7.245263 5.434129 2.799902 2.413944 1.393004 17 C 6.219327 4.696581 2.423723 2.784326 2.407118 18 C 5.252520 3.620779 1.399685 2.411586 2.779801 19 H 4.585111 3.391947 2.156810 3.396558 3.862010 20 H 6.379546 5.231686 3.402959 3.868039 3.391150 21 H 8.081873 6.378469 3.883710 3.395547 2.151867 22 H 8.372844 6.163534 3.398285 2.143367 1.083560 23 H 7.119068 4.721401 2.157764 1.080850 2.137589 24 C 6.332828 4.611989 2.923459 3.651721 4.868956 25 C 7.306121 5.605626 3.151000 3.664013 4.608747 26 C 8.491993 6.912074 4.530145 4.913186 5.756543 27 C 8.812322 7.353929 5.458296 5.903395 6.899164 28 C 8.029105 6.632791 5.331826 5.897377 7.077486 29 C 6.772091 5.265094 4.229516 4.908663 6.183145 30 H 6.326092 4.921760 4.595909 5.320356 6.667378 31 H 8.541420 7.283630 6.309280 6.874721 8.093015 32 H 9.818095 8.424965 6.498479 6.884014 7.814408 33 H 9.300452 7.729303 5.070353 5.320695 5.941475 34 H 7.308071 5.552757 2.637114 3.053590 3.769971 35 C 5.157341 2.921532 2.988664 3.414673 4.749402 36 C 6.669531 4.391083 3.719022 3.610043 4.897444 37 H 6.958254 4.780243 4.679691 4.533859 5.752698 38 H 7.307751 5.141508 4.137597 4.062158 5.362715 39 H 7.163182 4.752201 3.507761 3.002264 4.147308 40 H 4.831617 2.966243 3.839850 4.452097 5.790061 16 17 18 19 20 16 C 0.000000 17 C 1.390213 0.000000 18 C 2.411132 1.392229 0.000000 19 H 3.386994 2.141872 1.082272 0.000000 20 H 2.149230 1.083719 2.147217 2.460956 0.000000 21 H 1.083814 2.149526 3.393989 4.281190 2.478237 22 H 2.150939 3.390134 3.863355 4.945567 4.288190 23 H 3.387565 3.865069 3.396822 4.299153 4.948787 24 C 5.422339 4.963320 3.773224 3.851460 5.761504 25 C 5.061357 4.701080 3.776956 3.978372 5.444684 26 C 6.210499 5.909226 5.089560 5.233861 6.578634 27 C 7.442404 7.094160 6.128416 6.163493 7.778516 28 C 7.694532 7.272693 6.128019 6.084189 8.005668 29 C 6.805986 6.337613 5.098939 5.055177 7.111471 30 H 7.322577 6.820489 5.507866 5.400293 7.599763 31 H 8.744645 8.311052 7.127938 7.032883 9.039049 32 H 8.347208 8.031260 7.127853 7.153661 8.678267 33 H 6.300796 6.085373 5.479831 5.681309 6.677927 34 H 4.092725 3.786359 3.071228 3.438382 4.523573 35 C 5.557118 5.312663 4.159817 4.418176 6.232215 36 C 5.989178 6.060032 5.075616 5.544233 7.079536 37 H 6.865721 6.968588 6.001234 6.437852 7.977166 38 H 6.462973 6.514405 5.492879 5.918759 7.530145 39 H 5.363399 5.664194 4.888339 5.547272 6.726528 40 H 6.508114 6.114009 4.862644 4.906575 6.955267 21 22 23 24 25 21 H 0.000000 22 H 2.479649 0.000000 23 H 4.279829 2.453961 0.000000 24 C 6.457271 5.617835 3.634509 0.000000 25 C 5.993328 5.303729 3.778667 1.400239 0.000000 26 C 7.056593 6.334505 4.916138 2.426704 1.393424 27 C 8.338934 7.461301 5.752236 2.801255 2.410281 28 C 8.680546 7.689526 5.659844 2.419430 2.778403 29 C 7.845420 6.866709 4.706376 1.398943 2.410634 30 H 8.391465 7.355470 5.055726 2.154400 3.395385 31 H 9.741337 8.681349 6.565526 3.398136 3.861755 32 H 9.194962 8.319915 6.707284 3.884827 3.393423 33 H 7.025747 6.444444 5.395036 3.406316 2.149659 34 H 4.977061 4.500409 3.402067 2.156270 1.082222 35 C 6.601104 5.362564 3.084858 3.038478 4.197497 36 C 6.971079 5.238298 2.844784 3.462454 4.418995 37 H 7.816307 6.007913 3.736089 4.450349 5.474727 38 H 7.450713 5.687951 3.269280 3.096321 3.991300 39 H 6.271467 4.329296 2.068514 3.854309 4.530413 40 H 7.565719 6.443821 4.162825 3.335568 4.663979 26 27 28 29 30 26 C 0.000000 27 C 1.389628 0.000000 28 C 2.407681 1.393884 0.000000 29 C 2.785847 2.414808 1.389565 0.000000 30 H 3.869067 3.393735 2.144163 1.083309 0.000000 31 H 3.389928 2.150992 1.083361 2.143291 2.462613 32 H 2.148763 1.083577 2.152229 3.395850 4.286381 33 H 1.083721 2.148541 3.391636 3.869561 4.952773 34 H 2.142640 3.386192 3.860580 3.395180 4.295789 35 C 5.342967 5.584160 4.777280 3.451375 3.106777 36 C 5.361242 5.525011 4.795930 3.710628 3.479499 37 H 6.359082 6.393008 5.543429 4.498246 4.064895 38 H 4.701794 4.692144 3.957684 3.075711 2.946824 39 H 5.509559 5.885438 5.383999 4.374372 4.350768 40 H 5.696662 5.710456 4.691291 3.366106 2.707312 31 32 33 34 35 31 H 0.000000 32 H 2.479061 0.000000 33 H 4.287675 2.477220 0.000000 34 H 4.943932 4.280908 2.463826 0.000000 35 C 5.385076 6.623503 6.259820 4.455400 0.000000 36 C 5.338063 6.472067 6.223479 4.734064 1.531559 37 H 5.929131 7.294026 7.242818 5.824817 2.139662 38 H 4.438923 5.569049 5.585482 4.500173 2.234232 39 H 6.035224 6.818029 6.235070 4.631997 2.199660 40 H 5.124141 6.716568 6.696388 5.091576 1.094779 36 37 38 39 40 36 C 0.000000 37 H 1.093065 0.000000 38 H 1.101073 1.761743 0.000000 39 H 1.092083 1.746342 1.766394 0.000000 40 H 2.186607 2.452883 2.643447 3.103888 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 -0.030268 -0.003013 0.705951 2 6 0 -1.731979 -0.299827 0.150428 3 6 0 -2.766457 0.443328 0.727851 4 6 0 -4.082663 0.226426 0.335782 5 6 0 -4.377515 -0.723793 -0.639318 6 6 0 -3.351223 -1.458599 -1.222731 7 6 0 -2.031658 -1.247724 -0.831585 8 1 0 -1.240805 -1.826549 -1.289952 9 1 0 -3.574514 -2.197492 -1.982873 10 1 0 -5.404325 -0.888725 -0.943722 11 1 0 -4.879270 0.801474 0.791926 12 1 0 -2.541190 1.183022 1.484483 13 6 0 0.505516 1.604923 0.040031 14 6 0 1.596337 2.280988 0.597677 15 6 0 2.003045 3.504823 0.079658 16 6 0 1.333765 4.066882 -1.005060 17 6 0 0.254300 3.398200 -1.571020 18 6 0 -0.156994 2.172483 -1.054535 19 1 0 -1.003284 1.665845 -1.499982 20 1 0 -0.270327 3.829338 -2.415611 21 1 0 1.653348 5.021744 -1.406006 22 1 0 2.844996 4.021555 0.524863 23 1 0 2.131529 1.857520 1.435818 24 6 0 1.044019 -1.266397 -0.070210 25 6 0 1.960540 -0.954928 -1.081963 26 6 0 2.788760 -1.939720 -1.616628 27 6 0 2.702344 -3.247097 -1.153635 28 6 0 1.792386 -3.565894 -0.147027 29 6 0 0.972622 -2.583680 0.395312 30 1 0 0.278671 -2.839845 1.186747 31 1 0 1.727333 -4.582234 0.222422 32 1 0 3.343913 -4.014992 -1.569406 33 1 0 3.495846 -1.685217 -2.397465 34 1 0 2.036486 0.059655 -1.450825 35 6 0 -0.075017 -0.033291 2.471357 36 6 0 1.256830 -0.185087 3.212178 37 1 0 1.040260 -0.310327 4.276228 38 1 0 1.866223 -1.049912 2.907091 39 1 0 1.889439 0.701681 3.134105 40 1 0 -0.762041 -0.853434 2.703529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2970739 0.2906746 0.1993816 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 1715.6149383548 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.07D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.12D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.971520 0.001048 0.012703 0.236615 Ang= 27.41 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. Inv3: Mode=1 IEnd= 26355888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2570. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2583 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2570. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2409 1113. Error on total polarization charges = 0.02059 SCF Done: E(RB3LYP) = -1115.11013026 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.020990400 -0.024581710 -0.006697906 2 6 -0.003772514 0.001987373 0.000853049 3 6 0.000573571 -0.000098150 0.001590282 4 6 -0.000336035 -0.000236789 0.000169420 5 6 0.000677958 -0.000108614 0.000060160 6 6 -0.000400482 -0.000094012 -0.000655852 7 6 0.000726963 0.000457790 0.001257917 8 1 -0.000021283 0.000189301 0.000062219 9 1 -0.000037705 -0.000057979 -0.000061894 10 1 0.000039673 0.000057262 -0.000053434 11 1 0.000129684 0.000107170 0.000047400 12 1 -0.000217872 -0.000161965 -0.000286050 13 6 -0.004129894 0.005068723 0.000734820 14 6 0.000295795 0.000525145 0.000488404 15 6 0.000279289 0.000068304 -0.000349493 16 6 0.000078467 -0.000113144 -0.000169365 17 6 0.000090378 0.000133856 0.000200802 18 6 0.001026872 -0.000476968 -0.001332585 19 1 -0.000312002 0.000177538 -0.000045429 20 1 0.000007309 -0.000286483 0.000024035 21 1 -0.000078156 -0.000288054 0.000025501 22 1 -0.000172534 -0.000048298 0.000038865 23 1 0.000182587 0.000094269 -0.000100753 24 6 -0.007203072 0.009607978 0.001266653 25 6 -0.000637076 -0.001793938 -0.000737175 26 6 0.000978823 0.000621996 0.000360874 27 6 0.000121068 -0.000914820 0.000236666 28 6 -0.000294265 -0.000601067 -0.000076646 29 6 -0.000076785 0.000312523 -0.001385590 30 1 0.000504090 -0.000413749 0.000099162 31 1 -0.000138308 -0.000084029 0.000159713 32 1 0.000107919 -0.000145059 0.000046456 33 1 0.000262000 0.000055661 0.000021685 34 1 -0.000191735 0.000231992 0.000282477 35 6 -0.015695479 0.012018401 0.002113087 36 6 0.002679660 -0.000493892 0.004325121 37 1 0.000158369 -0.000687409 -0.001547351 38 1 0.000046172 0.000081152 -0.000809276 39 1 0.000108183 -0.000048355 -0.000751085 40 1 0.003649965 -0.000061953 0.000595116 ------------------------------------------------------------------- Cartesian Forces: Max 0.024581710 RMS 0.003827293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014629544 RMS 0.001491540 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= -1.06D-02 DEPred=-8.71D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0083D+00 Trust test= 1.22D+00 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00636 0.01029 0.01054 0.01078 Eigenvalues --- 0.01675 0.01697 0.01752 0.02107 0.02113 Eigenvalues --- 0.02141 0.02159 0.02167 0.02178 0.02184 Eigenvalues --- 0.02194 0.02199 0.02205 0.02210 0.02214 Eigenvalues --- 0.02216 0.02220 0.02224 0.02225 0.02235 Eigenvalues --- 0.02248 0.02312 0.02331 0.02362 0.02373 Eigenvalues --- 0.02383 0.02399 0.02405 0.05904 0.06272 Eigenvalues --- 0.06482 0.07174 0.07249 0.11651 0.15189 Eigenvalues --- 0.15999 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 --- 0.16000 0.16125 0.16394 0.17161 0.19754 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22083 0.23451 0.23473 0.23478 0.24212 Eigenvalues --- 0.24829 0.24997 0.25046 0.25356 0.25433 Eigenvalues --- 0.25606 0.29231 0.34443 0.34689 0.34957 Eigenvalues --- 0.34994 0.35567 0.35591 0.35640 0.35645 Eigenvalues --- 0.35669 0.35672 0.35674 0.35686 0.35747 Eigenvalues --- 0.35752 0.35758 0.35782 0.35810 0.35853 Eigenvalues --- 0.36015 0.42166 0.42206 0.42516 0.42619 Eigenvalues --- 0.43636 0.44333 0.46057 0.46155 0.46468 Eigenvalues --- 0.46572 0.47127 0.47252 0.47536 0.47711 Eigenvalues --- 0.47940 0.49078 0.49489 0.53441 RFO step: Lambda=-3.17412460D-03 EMin= 3.40624541D-03 Quartic linear search produced a step of 0.46996. Iteration 1 RMS(Cart)= 0.07014407 RMS(Int)= 0.00172180 Iteration 2 RMS(Cart)= 0.00317134 RMS(Int)= 0.00068379 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00068378 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42897 0.00306 0.00400 0.01475 0.01875 3.44772 R2 3.44116 0.00370 0.01126 0.01347 0.02473 3.46589 R3 3.46014 0.00532 0.02199 0.01541 0.03740 3.49754 R4 3.33769 -0.01463 -0.06602 -0.04688 -0.11290 3.22480 R5 2.64281 0.00112 -0.00273 0.00535 0.00262 2.64543 R6 2.64066 0.00002 0.00014 0.00000 0.00015 2.64081 R7 2.62744 -0.00008 0.00249 -0.00175 0.00074 2.62818 R8 2.04439 -0.00004 -0.00138 0.00071 -0.00067 2.04372 R9 2.63254 -0.00054 0.00002 -0.00170 -0.00168 2.63086 R10 2.04696 0.00013 0.00045 0.00026 0.00071 2.04767 R11 2.62773 0.00039 0.00041 0.00085 0.00126 2.62899 R12 2.04772 -0.00005 0.00057 -0.00058 -0.00000 2.04772 R13 2.63121 -0.00041 0.00121 -0.00206 -0.00086 2.63035 R14 2.04723 0.00000 0.00058 -0.00037 0.00022 2.04744 R15 2.04456 -0.00001 -0.00002 -0.00002 -0.00004 2.04452 R16 2.64421 0.00028 0.00721 -0.00366 0.00355 2.64777 R17 2.64502 -0.00105 0.00894 -0.00883 0.00012 2.64514 R18 2.62633 -0.00023 0.01476 -0.00977 0.00499 2.63132 R19 2.04251 -0.00000 0.00089 -0.00057 0.00032 2.04283 R20 2.63240 -0.00046 0.01150 -0.00841 0.00309 2.63548 R21 2.04763 -0.00010 0.00159 -0.00142 0.00016 2.04779 R22 2.62712 0.00001 0.01035 -0.00635 0.00399 2.63111 R23 2.04811 -0.00029 0.00153 -0.00215 -0.00061 2.04750 R24 2.63093 -0.00012 0.01546 -0.00995 0.00551 2.63644 R25 2.04793 -0.00021 0.00175 -0.00196 -0.00021 2.04772 R26 2.04520 0.00005 0.00096 -0.00041 0.00054 2.04574 R27 2.64607 -0.00121 0.00317 -0.00587 -0.00266 2.64340 R28 2.64362 0.00040 -0.00228 0.00263 0.00039 2.64401 R29 2.63319 -0.00072 0.00304 -0.00413 -0.00109 2.63210 R30 2.04510 0.00009 0.00015 0.00027 0.00042 2.04552 R31 2.62602 0.00105 0.00009 0.00322 0.00327 2.62929 R32 2.04794 -0.00010 0.00100 -0.00104 -0.00004 2.04790 R33 2.63406 -0.00065 0.00114 -0.00261 -0.00150 2.63256 R34 2.04766 -0.00009 0.00058 -0.00075 -0.00017 2.04749 R35 2.62590 -0.00034 0.00261 -0.00261 0.00000 2.62590 R36 2.04726 0.00015 0.00062 0.00023 0.00085 2.04810 R37 2.04716 0.00061 -0.00026 0.00262 0.00236 2.04952 R38 2.89423 -0.00088 -0.00052 -0.00401 -0.00453 2.88970 R39 2.06883 -0.00029 0.00134 -0.00208 -0.00074 2.06809 R40 2.06559 0.00075 0.00182 0.00197 0.00380 2.06939 R41 2.08073 0.00019 0.01001 -0.00560 0.00441 2.08514 R42 2.06374 0.00050 0.00309 0.00011 0.00320 2.06693 A1 1.88432 0.00041 -0.00658 -0.01149 -0.02103 1.86330 A2 1.88346 -0.00212 -0.01705 -0.01908 -0.03942 1.84404 A3 1.85401 -0.00008 -0.00155 0.01739 0.01660 1.87061 A4 1.85628 -0.00400 -0.03201 -0.02816 -0.06273 1.79354 A5 1.96938 0.00062 0.00632 0.01234 0.02000 1.98938 A6 2.01167 0.00492 0.04921 0.02579 0.07590 2.08758 A7 2.07188 -0.00018 -0.00389 0.00149 -0.00241 2.06947 A8 2.12614 0.00117 0.00684 0.00220 0.00903 2.13517 A9 2.08516 -0.00099 -0.00294 -0.00369 -0.00662 2.07854 A10 2.09545 0.00056 0.00114 0.00301 0.00414 2.09959 A11 2.09217 -0.00064 -0.00869 0.00095 -0.00776 2.08441 A12 2.09555 0.00008 0.00755 -0.00394 0.00358 2.09913 A13 2.09920 -0.00011 0.00154 -0.00184 -0.00030 2.09889 A14 2.08819 0.00004 -0.00053 0.00058 0.00005 2.08824 A15 2.09580 0.00007 -0.00101 0.00126 0.00025 2.09605 A16 2.09198 -0.00009 -0.00229 0.00058 -0.00171 2.09027 A17 2.09556 0.00001 0.00154 -0.00091 0.00063 2.09619 A18 2.09564 0.00008 0.00075 0.00032 0.00107 2.09671 A19 2.09620 0.00017 -0.00058 0.00114 0.00055 2.09675 A20 2.09750 -0.00001 -0.00034 0.00055 0.00021 2.09771 A21 2.08948 -0.00016 0.00093 -0.00169 -0.00076 2.08872 A22 2.09832 0.00046 0.00311 0.00079 0.00390 2.10222 A23 2.09887 -0.00016 -0.00239 0.00081 -0.00158 2.09729 A24 2.08599 -0.00030 -0.00073 -0.00159 -0.00232 2.08367 A25 2.10629 -0.00074 -0.00360 -0.00167 -0.00536 2.10093 A26 2.09990 0.00138 0.00839 0.00265 0.01096 2.11086 A27 2.07685 -0.00063 -0.00464 -0.00076 -0.00545 2.07140 A28 2.10024 0.00063 0.00298 0.00204 0.00503 2.10527 A29 2.10105 -0.00012 -0.00546 0.00356 -0.00192 2.09913 A30 2.08190 -0.00052 0.00251 -0.00560 -0.00311 2.07879 A31 2.10012 -0.00033 0.00127 -0.00284 -0.00157 2.09855 A32 2.08769 0.00010 0.00013 0.00030 0.00043 2.08812 A33 2.09538 0.00023 -0.00140 0.00254 0.00114 2.09652 A34 2.08978 -0.00012 -0.00342 0.00167 -0.00175 2.08802 A35 2.09656 -0.00001 0.00191 -0.00162 0.00029 2.09685 A36 2.09684 0.00013 0.00151 -0.00005 0.00146 2.09831 A37 2.09651 0.00008 -0.00043 0.00071 0.00029 2.09679 A38 2.09649 0.00015 -0.00113 0.00226 0.00113 2.09761 A39 2.09019 -0.00023 0.00156 -0.00297 -0.00141 2.08878 A40 2.10281 0.00037 0.00423 -0.00073 0.00351 2.10632 A41 2.09690 -0.00006 -0.00332 0.00238 -0.00096 2.09594 A42 2.08341 -0.00031 -0.00092 -0.00158 -0.00251 2.08090 A43 2.13748 0.00345 0.01440 0.01039 0.02439 2.16187 A44 2.06998 -0.00328 -0.00680 -0.01439 -0.02149 2.04849 A45 2.07522 -0.00018 -0.00782 0.00357 -0.00442 2.07080 A46 2.10492 -0.00019 0.00634 -0.00579 0.00058 2.10551 A47 2.09526 0.00021 -0.00369 0.00431 0.00056 2.09582 A48 2.08298 -0.00001 -0.00266 0.00159 -0.00112 2.08185 A49 2.09452 0.00035 -0.00128 0.00328 0.00198 2.09649 A50 2.09244 -0.00042 0.00219 -0.00491 -0.00272 2.08971 A51 2.09622 0.00007 -0.00091 0.00167 0.00076 2.09698 A52 2.09022 0.00002 -0.00348 0.00286 -0.00066 2.08956 A53 2.09678 0.00015 0.00141 0.00026 0.00168 2.09846 A54 2.09617 -0.00017 0.00206 -0.00311 -0.00103 2.09515 A55 2.10055 -0.00087 0.00240 -0.00697 -0.00457 2.09598 A56 2.09443 0.00042 -0.00164 0.00369 0.00204 2.09648 A57 2.08817 0.00045 -0.00078 0.00331 0.00253 2.09070 A58 2.10088 0.00088 0.00382 0.00310 0.00697 2.10784 A59 2.09262 -0.00061 -0.00815 0.00133 -0.00686 2.08576 A60 2.08967 -0.00027 0.00433 -0.00441 -0.00011 2.08955 A61 2.05234 0.00499 -0.00424 0.05110 0.04400 2.09634 A62 1.81390 0.00011 -0.00165 0.05246 0.04720 1.86110 A63 1.94861 -0.00125 0.01144 0.02088 0.02810 1.97670 A64 1.88591 0.00200 -0.00469 0.02409 0.01927 1.90518 A65 2.00987 0.00052 0.02582 -0.01445 0.01114 2.02102 A66 1.96999 0.00017 0.00211 -0.00192 0.00004 1.97003 A67 1.86439 -0.00102 -0.00797 -0.00004 -0.00820 1.85618 A68 1.85188 -0.00108 -0.00837 -0.00175 -0.01017 1.84172 A69 1.87273 -0.00080 -0.00942 -0.00493 -0.01456 1.85816 D1 -1.26805 -0.00257 -0.02917 -0.04566 -0.07471 -1.34275 D2 1.87547 -0.00250 -0.02474 -0.04717 -0.07176 1.80371 D3 3.01536 0.00296 0.02226 0.00258 0.02433 3.03969 D4 -0.12430 0.00303 0.02669 0.00107 0.02727 -0.09703 D5 0.84877 -0.00167 -0.02613 -0.02760 -0.05337 0.79541 D6 -2.29089 -0.00160 -0.02169 -0.02911 -0.05042 -2.34131 D7 2.81470 0.00134 0.00803 0.00891 0.01617 2.83087 D8 -0.34547 0.00168 0.01487 0.02260 0.03679 -0.30868 D9 -1.45081 -0.00292 -0.03365 -0.03276 -0.06546 -1.51627 D10 1.67220 -0.00258 -0.02681 -0.01907 -0.04485 1.62735 D11 0.77121 0.00082 0.01041 -0.01229 -0.00219 0.76902 D12 -2.38897 0.00116 0.01725 0.00140 0.01843 -2.37054 D13 1.90575 -0.00143 -0.01139 -0.04778 -0.05731 1.84844 D14 -1.27032 -0.00207 -0.03151 -0.06225 -0.09212 -1.36244 D15 -0.11251 0.00112 0.02396 -0.01126 0.01059 -0.10192 D16 2.99461 0.00048 0.00384 -0.02573 -0.02423 2.97038 D17 -2.30910 0.00003 0.00534 -0.02320 -0.01727 -2.32636 D18 0.79802 -0.00061 -0.01478 -0.03766 -0.05208 0.74594 D19 2.86224 0.00026 -0.01039 0.04114 0.03242 2.89466 D20 0.69895 -0.00144 -0.02123 -0.06111 -0.08220 0.61675 D21 -1.35962 0.00105 -0.01585 0.04499 0.02875 -1.33087 D22 2.76028 -0.00065 -0.02669 -0.05727 -0.08587 2.67441 D23 0.77757 0.00003 -0.01633 0.03738 0.02205 0.79961 D24 -1.38572 -0.00167 -0.02717 -0.06488 -0.09257 -1.47829 D25 -3.12689 0.00015 0.00686 -0.00038 0.00641 -3.12048 D26 0.00820 0.00002 -0.00071 0.00225 0.00157 0.00977 D27 0.01282 0.00008 0.00249 0.00110 0.00358 0.01640 D28 -3.13527 -0.00005 -0.00508 0.00373 -0.00126 -3.13654 D29 3.12949 -0.00017 -0.00682 -0.00075 -0.00757 3.12192 D30 -0.00676 -0.00016 -0.00462 -0.00326 -0.00789 -0.01465 D31 -0.01016 -0.00009 -0.00235 -0.00228 -0.00462 -0.01478 D32 3.13677 -0.00008 -0.00016 -0.00479 -0.00494 3.13184 D33 -0.00792 -0.00003 -0.00177 0.00105 -0.00075 -0.00867 D34 3.13491 0.00001 -0.00211 0.00334 0.00120 3.13611 D35 3.14019 0.00011 0.00573 -0.00160 0.00418 -3.13882 D36 -0.00017 0.00014 0.00539 0.00068 0.00613 0.00596 D37 0.00024 -0.00002 0.00086 -0.00203 -0.00116 -0.00092 D38 -3.13951 0.00003 0.00096 0.00036 0.00133 -3.13819 D39 3.14060 -0.00005 0.00120 -0.00433 -0.00312 3.13748 D40 0.00084 -0.00000 0.00130 -0.00194 -0.00063 0.00021 D41 0.00244 -0.00000 -0.00071 0.00083 0.00012 0.00256 D42 -3.13954 0.00001 -0.00067 0.00154 0.00087 -3.13867 D43 -3.14099 -0.00005 -0.00081 -0.00156 -0.00236 3.13983 D44 0.00022 -0.00003 -0.00077 -0.00086 -0.00162 -0.00140 D45 0.00257 0.00006 0.00147 0.00135 0.00282 0.00539 D46 3.13886 0.00005 -0.00071 0.00385 0.00314 -3.14119 D47 -3.13865 0.00005 0.00143 0.00065 0.00208 -3.13656 D48 -0.00236 0.00004 -0.00075 0.00315 0.00240 0.00005 D49 3.13624 0.00027 0.00833 0.00520 0.01335 -3.13360 D50 -0.00564 0.00021 0.00300 0.00951 0.01239 0.00675 D51 0.01298 -0.00009 0.00133 -0.00835 -0.00698 0.00600 D52 -3.12889 -0.00015 -0.00399 -0.00403 -0.00794 -3.13683 D53 -3.13550 -0.00030 -0.01007 -0.00559 -0.01576 3.13193 D54 0.01894 -0.00037 -0.00831 -0.01221 -0.02059 -0.00165 D55 -0.01217 0.00004 -0.00333 0.00786 0.00451 -0.00766 D56 -3.14092 -0.00004 -0.00157 0.00124 -0.00032 -3.14124 D57 -0.00674 0.00009 0.00035 0.00480 0.00512 -0.00162 D58 3.13423 0.00008 -0.00093 0.00600 0.00506 3.13929 D59 3.13513 0.00014 0.00557 0.00053 0.00607 3.14120 D60 -0.00709 0.00013 0.00429 0.00173 0.00601 -0.00108 D61 -0.00053 -0.00002 -0.00012 -0.00060 -0.00070 -0.00122 D62 3.14093 -0.00002 -0.00026 -0.00081 -0.00104 3.13990 D63 -3.14149 -0.00002 0.00117 -0.00180 -0.00064 3.14106 D64 -0.00003 -0.00001 0.00104 -0.00201 -0.00098 -0.00101 D65 0.00135 -0.00004 -0.00188 0.00007 -0.00178 -0.00043 D66 -3.14065 -0.00001 0.00011 -0.00141 -0.00130 3.14123 D67 -3.14011 -0.00004 -0.00175 0.00028 -0.00144 -3.14155 D68 0.00108 -0.00001 0.00024 -0.00120 -0.00096 0.00011 D69 0.00508 0.00004 0.00363 -0.00375 -0.00013 0.00495 D70 3.13394 0.00011 0.00187 0.00284 0.00466 3.13860 D71 -3.13610 0.00001 0.00165 -0.00228 -0.00061 -3.13671 D72 -0.00725 0.00008 -0.00011 0.00432 0.00419 -0.00306 D73 3.10649 -0.00047 -0.02075 0.00149 -0.01983 3.08666 D74 -0.02669 -0.00063 -0.01812 -0.01246 -0.03102 -0.05771 D75 -0.00052 0.00023 -0.00057 0.01633 0.01571 0.01518 D76 -3.13371 0.00007 0.00207 0.00239 0.00453 -3.12918 D77 -3.11671 0.00032 0.01532 0.00416 0.01867 -3.09804 D78 0.01903 0.00025 0.00921 0.00821 0.01679 0.03582 D79 -0.00834 -0.00022 -0.00418 -0.00962 -0.01366 -0.02200 D80 3.12739 -0.00029 -0.01029 -0.00557 -0.01554 3.11186 D81 0.00892 -0.00013 0.00502 -0.01485 -0.00993 -0.00100 D82 -3.13867 -0.00006 0.00132 -0.00619 -0.00485 3.13967 D83 -3.14102 0.00003 0.00240 -0.00098 0.00118 -3.13985 D84 -0.00543 0.00010 -0.00130 0.00768 0.00626 0.00083 D85 -0.00844 0.00001 -0.00473 0.00636 0.00172 -0.00672 D86 3.13932 0.00005 -0.00222 0.00545 0.00332 -3.14054 D87 3.13916 -0.00005 -0.00102 -0.00230 -0.00337 3.13579 D88 0.00374 -0.00002 0.00149 -0.00321 -0.00176 0.00197 D89 -0.00040 0.00000 -0.00001 0.00030 0.00038 -0.00002 D90 -3.13300 0.00000 0.00403 -0.00408 -0.00009 -3.13309 D91 3.13502 -0.00003 -0.00252 0.00122 -0.00121 3.13381 D92 0.00242 -0.00003 0.00152 -0.00316 -0.00168 0.00074 D93 0.00887 0.00010 0.00450 0.00137 0.00574 0.01461 D94 -3.12688 0.00017 0.01055 -0.00269 0.00764 -3.11923 D95 3.14150 0.00010 0.00047 0.00574 0.00621 -3.13548 D96 0.00576 0.00017 0.00652 0.00168 0.00811 0.01387 D97 -3.02022 -0.00150 -0.00526 -0.04917 -0.05477 -3.07499 D98 -0.93806 -0.00103 -0.00241 -0.04106 -0.04375 -0.98181 D99 1.22072 -0.00155 0.00688 -0.06132 -0.05466 1.16607 D100 -0.92628 0.00140 -0.00119 0.07836 0.07740 -0.84888 D101 1.15588 0.00187 0.00166 0.08648 0.08841 1.24430 D102 -2.96852 0.00135 0.01095 0.06622 0.07751 -2.89101 Item Value Threshold Converged? Maximum Force 0.014630 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.343685 0.001800 NO RMS Displacement 0.070260 0.001200 NO Predicted change in Energy=-3.161322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.081068 -0.140484 -0.039389 2 6 0 0.024980 -0.069384 1.782815 3 6 0 1.231800 -0.101124 2.491543 4 6 0 1.229788 -0.074238 3.882056 5 6 0 0.027532 -0.005104 4.580623 6 6 0 -1.175196 0.038254 3.882762 7 6 0 -1.177075 0.009545 2.491136 8 1 0 -2.119399 0.044238 1.960704 9 1 0 -2.114732 0.094852 4.419378 10 1 0 0.029030 0.018897 5.663961 11 1 0 2.169859 -0.104404 4.420106 12 1 0 2.165488 -0.157416 1.948704 13 6 0 0.576240 1.527740 -0.618741 14 6 0 1.066296 1.709735 -1.918707 15 6 0 1.452624 2.972345 -2.360790 16 6 0 1.353845 4.074374 -1.511798 17 6 0 0.865095 3.905880 -0.219010 18 6 0 0.476102 2.641247 0.223499 19 1 0 0.100805 2.526597 1.232431 20 1 0 0.784884 4.755920 0.448225 21 1 0 1.656380 5.055864 -1.856907 22 1 0 1.831449 3.094562 -3.368681 23 1 0 1.150244 0.868333 -2.592207 24 6 0 -1.682330 -0.257509 -0.589173 25 6 0 -2.389674 0.800459 -1.169769 26 6 0 -3.695666 0.619349 -1.618770 27 6 0 -4.310959 -0.622329 -1.494153 28 6 0 -3.612547 -1.685345 -0.925888 29 6 0 -2.306904 -1.505235 -0.485718 30 1 0 -1.761564 -2.342166 -0.063321 31 1 0 -4.082858 -2.657354 -0.832875 32 1 0 -5.326471 -0.765505 -1.843698 33 1 0 -4.230689 1.449603 -2.064681 34 1 0 -1.924724 1.772603 -1.271951 35 6 0 1.179760 -1.375957 -0.461988 36 6 0 1.218206 -1.911664 -1.893727 37 1 0 1.933329 -2.739166 -1.948750 38 1 0 0.263115 -2.299815 -2.286977 39 1 0 1.572323 -1.170267 -2.615719 40 1 0 1.071268 -2.162684 0.290988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.824453 0.000000 3 C 2.780531 1.399899 0.000000 4 C 4.086769 2.420413 1.390774 0.000000 5 C 4.622305 2.798547 2.413241 1.392191 0.000000 6 C 4.122308 2.421113 2.783621 2.407614 1.391202 7 C 2.830016 1.397457 2.411416 2.781127 2.411897 8 H 2.979354 2.154743 3.396094 3.862989 3.387583 9 H 4.975694 3.399530 3.867069 3.391625 2.150647 10 H 5.705814 3.882152 3.394892 2.150739 1.083605 11 H 4.924576 3.399564 2.144602 1.083578 2.150626 12 H 2.880556 2.148730 1.081488 2.149489 3.394267 13 C 1.834070 2.936352 3.571670 4.821891 5.448309 14 C 2.815284 4.236847 4.770421 6.071091 6.801544 15 C 4.118225 5.334768 5.748054 6.950141 7.686306 16 C 4.642519 5.458122 5.785882 6.805883 7.451097 17 C 4.125533 4.529439 4.851562 5.726525 6.247702 18 C 2.821913 3.159510 3.638091 4.618111 5.117511 19 H 2.954867 2.654768 3.125609 3.880652 4.198246 20 H 4.970704 5.063808 5.288267 5.943027 6.349618 21 H 5.725994 6.494398 6.758980 7.709450 8.349151 22 H 4.961203 6.309659 6.701807 7.935772 8.720864 23 H 2.945798 4.613714 5.176004 6.543000 7.312514 24 C 1.850818 2.928588 4.243515 5.339093 5.451066 25 C 2.875360 3.912152 5.228110 6.275869 6.289580 26 C 4.163594 5.088059 6.457064 7.416216 7.258417 27 C 4.651711 5.463025 6.846868 7.739762 7.490419 28 C 4.100642 4.814562 6.136472 7.011434 6.811390 29 C 2.786425 3.556064 4.833015 5.799430 5.776486 30 H 2.871109 3.430086 4.528777 5.445887 5.498084 31 H 4.929760 5.514866 6.769907 7.558258 7.296279 32 H 5.734776 6.501862 7.889653 8.731932 8.397348 33 H 5.022094 5.934750 7.280296 8.215995 8.025501 34 H 3.033532 4.065201 5.257222 6.318667 6.420605 35 C 1.706490 2.842497 3.217337 4.535162 5.351148 36 C 2.805125 4.281909 4.744348 6.061018 6.853457 37 H 3.718827 4.969317 5.212256 6.449427 7.330748 38 H 3.122099 4.647014 5.348537 6.629074 7.244661 39 H 3.149884 4.790962 5.229068 6.598461 7.451934 40 H 2.275728 2.775278 3.019643 4.157223 4.913807 6 7 8 9 10 6 C 0.000000 7 C 1.391923 0.000000 8 H 2.141463 1.081914 0.000000 9 H 1.083461 2.145832 2.459200 0.000000 10 H 2.150163 3.394347 4.281414 2.480014 0.000000 11 H 3.390941 3.864696 4.946564 4.289222 2.479018 12 H 3.865105 3.390403 4.289646 4.948550 4.289367 13 C 5.054664 3.879480 4.015069 5.888730 6.484472 14 C 6.440123 5.231642 5.288891 7.273109 7.837838 15 C 7.382160 6.263760 6.325226 8.183928 8.668685 16 C 7.196360 6.241144 6.353243 7.940181 8.348266 17 C 5.995486 5.166892 5.345151 6.702085 7.100492 18 C 4.784618 3.847211 4.061892 5.549951 6.056007 19 H 3.852828 3.090772 3.409076 4.580242 5.092364 20 H 6.155837 5.527282 5.737805 6.775204 7.086226 21 H 8.132529 7.238735 7.344866 8.844472 9.196888 22 H 8.424035 7.273651 7.301782 9.231710 9.710666 23 H 6.929786 5.656351 5.665572 7.773073 8.375140 24 C 4.510307 3.132875 2.604603 5.039516 6.488978 25 C 5.252046 3.936771 3.231839 5.640217 7.291147 26 C 6.079252 4.858651 3.953227 6.263680 8.201956 27 C 6.259441 5.109112 4.145272 6.348828 8.395551 28 C 5.659911 4.525509 3.681489 5.829616 7.719561 29 C 4.769354 3.526008 2.901897 5.163059 6.752638 30 H 4.645622 3.520997 3.149547 5.114526 6.448457 31 H 6.161009 5.158001 4.354061 6.247745 8.141180 32 H 7.118389 6.050535 5.041276 7.090952 9.255356 33 H 6.833741 5.670431 4.757764 6.953822 8.940024 34 H 5.490066 4.222343 3.670859 5.936513 7.416165 35 C 5.140298 4.024330 4.332533 6.069983 6.387257 36 C 6.549686 5.353078 5.460934 7.415516 7.890491 37 H 7.168231 6.078044 6.281383 8.060491 8.317851 38 H 6.752850 5.498878 5.404975 7.507582 8.285447 39 H 7.158187 5.918709 6.003955 8.042853 8.505819 40 H 4.774052 3.822862 4.223602 5.682487 5.891892 11 12 13 14 15 11 H 0.000000 12 H 2.471974 0.000000 13 C 5.531138 3.457923 0.000000 14 C 6.685021 4.432984 1.401139 0.000000 15 C 7.480732 5.373576 2.426865 1.392433 0.000000 16 C 7.301750 5.526472 2.808482 2.416563 1.394637 17 C 6.269464 4.785434 2.428739 2.784332 2.409129 18 C 5.293290 3.696332 1.399748 2.409376 2.782404 19 H 4.622166 3.461198 2.156523 3.395454 3.864886 20 H 6.427810 5.319622 3.406332 3.867920 3.393757 21 H 8.142046 6.474577 3.891968 3.398323 2.153245 22 H 8.426927 6.241916 3.404799 2.146072 1.083646 23 H 7.152507 4.764740 2.158441 1.081021 2.138189 24 C 6.321050 4.610481 2.879083 3.632169 4.837202 25 C 7.270132 5.602847 3.103097 3.651222 4.571529 26 C 8.449629 6.905314 4.480448 4.894404 5.708947 27 C 8.789068 7.349406 5.410532 5.876534 6.847747 28 C 8.032138 6.632008 5.288118 5.865478 7.029153 29 C 6.787551 5.267382 4.186782 4.875241 6.139924 30 H 6.369049 4.923729 4.555215 5.277988 6.622190 31 H 8.556157 7.282080 6.266422 6.838442 8.041741 32 H 9.791182 8.419116 6.449921 6.855648 7.758546 33 H 9.243074 7.720158 5.020300 5.305378 5.891220 34 H 7.258669 5.552245 2.596432 3.060792 3.745855 35 C 5.141204 2.875402 2.969893 3.414148 4.752646 36 C 6.635986 4.328857 3.723870 3.624670 4.911889 37 H 6.896394 4.680756 4.670878 4.532700 5.746496 38 H 7.310298 5.113696 4.187032 4.105754 5.405188 39 H 7.141144 4.712925 3.501334 3.006044 4.152174 40 H 4.742682 2.822487 3.833000 4.458521 5.791881 16 17 18 19 20 16 C 0.000000 17 C 1.392325 0.000000 18 C 2.415687 1.395143 0.000000 19 H 3.390651 2.143184 1.082560 0.000000 20 H 2.151724 1.083608 2.148881 2.460249 0.000000 21 H 1.083489 2.152046 3.398752 4.284975 2.482560 22 H 2.153173 3.393009 3.866034 4.948530 4.292340 23 H 3.389312 3.865238 3.394980 4.298723 4.948843 24 C 5.369805 4.894915 3.704328 3.774792 5.683116 25 C 4.984921 4.597945 3.679995 3.866860 5.323664 26 C 6.119330 5.793199 4.988554 5.116653 6.438868 27 C 7.358623 6.994441 6.042947 6.067426 7.659374 28 C 7.627759 7.197968 6.062800 6.015628 7.919311 29 C 6.751738 6.277967 5.043949 5.000477 7.045102 30 H 7.278451 6.779502 5.470267 5.371429 7.558366 31 H 8.679564 8.242275 7.069315 6.974373 8.960623 32 H 8.255980 7.924451 7.039113 7.053781 8.549135 33 H 6.195331 5.950362 5.367463 5.549117 6.511713 34 H 4.013064 3.666420 2.958864 3.308051 4.381912 35 C 5.553244 5.296778 4.135573 4.389206 6.211629 36 C 5.999744 6.064090 5.075664 5.542528 7.080197 37 H 6.852084 6.949083 5.982560 6.419215 7.952405 38 H 6.513132 6.568829 5.546346 5.975520 7.585313 39 H 5.364013 5.657884 4.877550 5.535380 6.717701 40 H 6.498522 6.093445 4.841129 4.880315 6.926314 21 22 23 24 25 21 H 0.000000 22 H 2.482502 0.000000 23 H 4.281618 2.454189 0.000000 24 C 6.402036 5.595416 3.647347 0.000000 25 C 5.911952 5.283559 3.815620 1.398829 0.000000 26 C 6.955844 6.303798 4.948981 2.425381 1.392846 27 C 8.245157 7.420129 5.766502 2.803886 2.412652 28 C 8.606526 7.645381 5.655270 2.424424 2.781028 29 C 7.786899 6.826095 4.692866 1.399149 2.406450 30 H 8.344467 7.307062 5.018087 2.151417 3.390404 31 H 9.668569 8.630983 6.550654 3.403114 3.864821 32 H 9.091134 8.274147 6.721423 3.887371 3.395762 33 H 6.906944 6.415281 5.437886 3.403746 2.147462 34 H 4.893493 4.500298 3.466440 2.155527 1.082444 35 C 6.598583 5.372067 3.094438 3.075494 4.240118 36 C 6.981390 5.254889 2.867208 3.584857 4.571272 37 H 7.800489 6.004911 3.747174 4.591303 5.641286 38 H 7.498811 5.720932 3.304138 3.292158 4.230501 39 H 6.272764 4.338532 2.081968 3.941164 4.655313 40 H 7.554022 6.450557 4.184032 3.462178 4.784574 26 27 28 29 30 26 C 0.000000 27 C 1.391359 0.000000 28 C 2.408030 1.393093 0.000000 29 C 2.779627 2.410955 1.389566 0.000000 30 H 3.864032 3.391834 2.145128 1.084559 0.000000 31 H 3.391804 2.151894 1.083810 2.145206 2.465758 32 H 2.151264 1.083487 2.150817 3.392505 4.285343 33 H 1.083701 2.150545 3.392174 3.863307 4.947679 34 H 2.141615 3.388096 3.863407 3.392410 4.291705 35 C 5.393438 5.637493 4.824638 3.489141 3.121519 36 C 5.534236 5.691548 4.931948 3.817601 3.523457 37 H 6.563086 6.608994 5.737032 4.652164 4.167096 38 H 4.963866 4.936060 4.153420 3.237420 3.007617 39 H 5.652286 6.014246 5.477564 4.438187 4.359229 40 H 5.840423 5.876036 4.862794 3.528110 2.860539 31 32 33 34 35 31 H 0.000000 32 H 2.479401 0.000000 33 H 4.290256 2.481184 0.000000 34 H 4.947207 4.282613 2.459721 0.000000 35 C 5.429059 6.679282 6.310735 4.495253 0.000000 36 C 5.457356 6.644470 6.404514 4.882463 1.529162 37 H 6.119344 7.524033 7.453479 5.974838 2.153292 38 H 4.596708 5.813267 5.856776 4.733023 2.241503 39 H 6.113185 6.953646 6.390798 4.763983 2.198857 40 H 5.298375 6.887674 6.834365 5.187025 1.094387 36 37 38 39 40 36 C 0.000000 37 H 1.095074 0.000000 38 H 1.103407 1.759842 0.000000 39 H 1.093774 1.742590 1.760107 0.000000 40 H 2.203992 2.468180 2.705147 3.112057 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 -0.040783 0.003822 0.782425 2 6 0 -1.755314 -0.014816 0.158994 3 6 0 -2.680460 0.875157 0.717357 4 6 0 -4.002894 0.874264 0.286751 5 6 0 -4.415250 -0.004989 -0.710782 6 6 0 -3.498785 -0.884448 -1.278308 7 6 0 -2.174906 -0.887686 -0.848441 8 1 0 -1.472317 -1.576463 -1.298432 9 1 0 -3.811590 -1.569785 -2.056995 10 1 0 -5.445498 -0.001370 -1.046604 11 1 0 -4.711330 1.564166 0.729803 12 1 0 -2.360474 1.556314 1.494050 13 6 0 0.775851 1.468863 0.040417 14 6 0 1.959604 1.975695 0.592723 15 6 0 2.578809 3.093367 0.039309 16 6 0 2.026416 3.721958 -1.076373 17 6 0 0.852190 3.224955 -1.635615 18 6 0 0.232672 2.103938 -1.082494 19 1 0 -0.681301 1.731654 -1.527460 20 1 0 0.415087 3.706604 -2.502311 21 1 0 2.508701 4.592490 -1.504769 22 1 0 3.492723 3.473228 0.480620 23 1 0 2.403821 1.502566 1.457260 24 6 0 0.811382 -1.408342 -0.057298 25 6 0 1.736990 -1.254520 -1.094752 26 6 0 2.387587 -2.361073 -1.635384 27 6 0 2.122004 -3.635726 -1.144869 28 6 0 1.208866 -3.799473 -0.105603 29 6 0 0.566561 -2.693727 0.438146 30 1 0 -0.127567 -2.825798 1.260954 31 1 0 1.003033 -4.788595 0.286719 32 1 0 2.627777 -4.497675 -1.563416 33 1 0 3.100673 -2.225188 -2.440027 34 1 0 1.952685 -0.269282 -1.487776 35 6 0 -0.124497 0.045134 2.486360 36 6 0 1.119652 -0.255421 3.323077 37 1 0 0.849844 -0.246316 4.384354 38 1 0 1.601966 -1.229560 3.133520 39 1 0 1.899663 0.503375 3.212833 40 1 0 -0.993011 -0.556343 2.772002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975007 0.2876961 0.2024096 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 1715.9606205100 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.07D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 8.86D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996490 0.007405 0.005500 0.083202 Ang= 9.60 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. Inv3: Mode=1 IEnd= 25842675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2396 1173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1464 999. Error on total polarization charges = 0.02001 SCF Done: E(RB3LYP) = -1115.11333449 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000887164 0.003438157 0.003465623 2 6 -0.000366386 0.000063804 0.000873839 3 6 -0.000498957 -0.000608976 0.000695072 4 6 0.000503603 0.000048272 -0.000426971 5 6 -0.000255862 0.000039575 -0.000043894 6 6 0.000322351 0.000259892 0.000022129 7 6 0.000016283 0.000234730 -0.000415191 8 1 -0.000030822 -0.000102765 0.000089182 9 1 0.000032168 -0.000028196 -0.000079685 10 1 -0.000024007 -0.000064462 -0.000051484 11 1 -0.000040867 0.000033884 -0.000066356 12 1 0.000451298 0.000058588 0.000198927 13 6 0.000786780 0.003273059 -0.001010589 14 6 0.000311400 0.001949724 0.000800994 15 6 -0.000701889 -0.000554011 0.001651995 16 6 -0.000515894 -0.001749340 0.000655595 17 6 -0.000094269 -0.001921711 -0.001202812 18 6 0.001011412 0.000408570 -0.001532650 19 1 -0.000041429 0.000181182 -0.000088421 20 1 0.000017572 -0.000166472 -0.000006647 21 1 -0.000008666 -0.000072364 0.000048589 22 1 -0.000104359 -0.000052785 0.000127819 23 1 0.000072191 0.000117660 -0.000316151 24 6 -0.002535320 0.000567696 -0.001834664 25 6 0.000299106 -0.000044717 0.000741573 26 6 0.000057887 -0.000399458 0.000302837 27 6 0.000280429 0.000068269 0.000059851 28 6 -0.000283175 -0.000442468 0.000142073 29 6 0.000548058 -0.000186983 -0.000394828 30 1 -0.000046764 -0.000202505 0.000083166 31 1 -0.000002964 0.000135978 -0.000045025 32 1 -0.000007576 0.000126617 -0.000061319 33 1 0.000035457 -0.000039709 -0.000002455 34 1 -0.000211709 -0.000114665 -0.000084021 35 6 -0.006670268 -0.005880340 -0.003451008 36 6 0.003393118 -0.000878680 0.000236244 37 1 -0.000447454 0.000435986 0.000081379 38 1 0.000816918 0.000866025 0.001723945 39 1 -0.000017102 -0.000078847 0.000326866 40 1 0.003062542 0.001281787 -0.001213525 ------------------------------------------------------------------- Cartesian Forces: Max 0.006670268 RMS 0.001270408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004993635 RMS 0.000743378 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= -3.20D-03 DEPred=-3.16D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0978D+00 Trust test= 1.01D+00 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00639 0.01000 0.01055 0.01061 Eigenvalues --- 0.01472 0.01672 0.01725 0.01758 0.02110 Eigenvalues --- 0.02115 0.02159 0.02167 0.02172 0.02178 Eigenvalues --- 0.02194 0.02199 0.02204 0.02210 0.02213 Eigenvalues --- 0.02214 0.02218 0.02224 0.02224 0.02235 Eigenvalues --- 0.02242 0.02311 0.02330 0.02362 0.02373 Eigenvalues --- 0.02383 0.02399 0.02406 0.05407 0.06254 Eigenvalues --- 0.06695 0.07071 0.07782 0.12387 0.15539 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 --- 0.16021 0.16053 0.16545 0.17471 0.19878 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22005 Eigenvalues --- 0.22074 0.23465 0.23474 0.23540 0.24305 Eigenvalues --- 0.24898 0.25000 0.25109 0.25425 0.25598 Eigenvalues --- 0.25782 0.29381 0.34514 0.34724 0.34961 Eigenvalues --- 0.35095 0.35565 0.35594 0.35640 0.35645 Eigenvalues --- 0.35670 0.35672 0.35676 0.35686 0.35749 Eigenvalues --- 0.35751 0.35758 0.35782 0.35808 0.35854 Eigenvalues --- 0.36016 0.42180 0.42205 0.42501 0.42613 Eigenvalues --- 0.43662 0.44320 0.46057 0.46150 0.46468 Eigenvalues --- 0.46567 0.47135 0.47281 0.47537 0.47722 Eigenvalues --- 0.47945 0.49083 0.49490 0.53738 RFO step: Lambda=-1.04692343D-03 EMin= 3.40792667D-03 Quartic linear search produced a step of 0.08563. Iteration 1 RMS(Cart)= 0.03866298 RMS(Int)= 0.00074801 Iteration 2 RMS(Cart)= 0.00114619 RMS(Int)= 0.00037991 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00037991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44772 0.00079 0.00161 0.00351 0.00511 3.45283 R2 3.46589 0.00176 0.00212 0.00893 0.01105 3.47694 R3 3.49754 0.00213 0.00320 0.01226 0.01546 3.51300 R4 3.22480 0.00374 -0.00967 0.00757 -0.00210 3.22270 R5 2.64543 0.00044 0.00022 0.00037 0.00060 2.64602 R6 2.64081 -0.00034 0.00001 -0.00077 -0.00075 2.64006 R7 2.62818 -0.00056 0.00006 -0.00077 -0.00071 2.62747 R8 2.04372 0.00029 -0.00006 0.00060 0.00054 2.04426 R9 2.63086 0.00007 -0.00014 0.00021 0.00007 2.63093 R10 2.04767 -0.00007 0.00006 -0.00014 -0.00008 2.04758 R11 2.62899 -0.00015 0.00011 -0.00032 -0.00021 2.62878 R12 2.04772 -0.00005 -0.00000 -0.00004 -0.00004 2.04768 R13 2.63035 -0.00008 -0.00007 0.00011 0.00003 2.63039 R14 2.04744 -0.00007 0.00002 -0.00009 -0.00007 2.04737 R15 2.04452 -0.00002 -0.00000 -0.00007 -0.00007 2.04445 R16 2.64777 -0.00116 0.00030 -0.00120 -0.00090 2.64687 R17 2.64514 -0.00197 0.00001 -0.00256 -0.00255 2.64259 R18 2.63132 -0.00241 0.00043 -0.00221 -0.00179 2.62953 R19 2.04283 0.00011 0.00003 0.00051 0.00054 2.04338 R20 2.63548 -0.00199 0.00026 -0.00209 -0.00183 2.63365 R21 2.04779 -0.00016 0.00001 -0.00015 -0.00014 2.04766 R22 2.63111 -0.00196 0.00034 -0.00234 -0.00199 2.62912 R23 2.04750 -0.00008 -0.00005 0.00010 0.00005 2.04754 R24 2.63644 -0.00248 0.00047 -0.00233 -0.00185 2.63459 R25 2.04772 -0.00014 -0.00002 -0.00003 -0.00005 2.04767 R26 2.04574 -0.00009 0.00005 -0.00008 -0.00004 2.04571 R27 2.64340 -0.00080 -0.00023 -0.00112 -0.00135 2.64205 R28 2.64401 0.00040 0.00003 0.00049 0.00052 2.64453 R29 2.63210 -0.00015 -0.00009 0.00029 0.00019 2.63229 R30 2.04552 -0.00019 0.00004 -0.00055 -0.00052 2.04501 R31 2.62929 -0.00017 0.00028 -0.00054 -0.00026 2.62903 R32 2.04790 -0.00005 -0.00000 0.00007 0.00006 2.04796 R33 2.63256 -0.00015 -0.00013 -0.00001 -0.00014 2.63242 R34 2.04749 0.00001 -0.00001 0.00016 0.00014 2.04764 R35 2.62590 0.00002 0.00000 0.00065 0.00065 2.62654 R36 2.04810 -0.00012 0.00007 -0.00027 -0.00020 2.04791 R37 2.04952 0.00017 0.00020 0.00036 0.00057 2.05009 R38 2.88970 -0.00225 -0.00039 -0.00825 -0.00864 2.88106 R39 2.06809 -0.00206 -0.00006 -0.00615 -0.00621 2.06188 R40 2.06939 -0.00062 0.00033 -0.00170 -0.00138 2.06801 R41 2.08514 -0.00163 0.00038 -0.00308 -0.00271 2.08243 R42 2.06693 -0.00028 0.00027 -0.00031 -0.00004 2.06689 A1 1.86330 -0.00016 -0.00180 0.00070 -0.00129 1.86201 A2 1.84404 0.00009 -0.00338 -0.00159 -0.00517 1.83887 A3 1.87061 0.00035 0.00142 0.00009 0.00156 1.87218 A4 1.79354 0.00070 -0.00537 0.00084 -0.00469 1.78885 A5 1.98938 -0.00006 0.00171 0.00016 0.00195 1.99133 A6 2.08758 -0.00087 0.00650 -0.00021 0.00634 2.09392 A7 2.06947 0.00041 -0.00021 0.00101 0.00080 2.07027 A8 2.13517 -0.00037 0.00077 -0.00051 0.00027 2.13543 A9 2.07854 -0.00004 -0.00057 -0.00049 -0.00106 2.07748 A10 2.09959 0.00018 0.00035 0.00097 0.00133 2.10091 A11 2.08441 0.00032 -0.00066 0.00071 0.00005 2.08445 A12 2.09913 -0.00049 0.00031 -0.00165 -0.00135 2.09779 A13 2.09889 -0.00017 -0.00003 -0.00053 -0.00055 2.09834 A14 2.08824 0.00005 0.00000 0.00008 0.00008 2.08832 A15 2.09605 0.00012 0.00002 0.00045 0.00047 2.09652 A16 2.09027 0.00003 -0.00015 -0.00035 -0.00049 2.08978 A17 2.09619 0.00001 0.00005 0.00042 0.00047 2.09666 A18 2.09671 -0.00003 0.00009 -0.00007 0.00003 2.09674 A19 2.09675 0.00018 0.00005 0.00070 0.00075 2.09750 A20 2.09771 -0.00003 0.00002 -0.00015 -0.00013 2.09758 A21 2.08872 -0.00014 -0.00007 -0.00055 -0.00062 2.08810 A22 2.10222 -0.00017 0.00033 -0.00027 0.00007 2.10229 A23 2.09729 0.00017 -0.00014 0.00054 0.00041 2.09769 A24 2.08367 -0.00001 -0.00020 -0.00027 -0.00047 2.08320 A25 2.10093 0.00031 -0.00046 0.00066 0.00019 2.10112 A26 2.11086 -0.00024 0.00094 0.00024 0.00116 2.11202 A27 2.07140 -0.00008 -0.00047 -0.00091 -0.00138 2.07002 A28 2.10527 -0.00003 0.00043 0.00055 0.00098 2.10625 A29 2.09913 0.00034 -0.00016 0.00103 0.00086 2.10000 A30 2.07879 -0.00031 -0.00027 -0.00158 -0.00185 2.07694 A31 2.09855 -0.00007 -0.00013 0.00001 -0.00013 2.09842 A32 2.08812 -0.00001 0.00004 -0.00013 -0.00009 2.08802 A33 2.09652 0.00008 0.00010 0.00012 0.00022 2.09674 A34 2.08802 0.00006 -0.00015 -0.00061 -0.00077 2.08726 A35 2.09685 -0.00002 0.00002 0.00048 0.00051 2.09736 A36 2.09831 -0.00005 0.00013 0.00013 0.00026 2.09857 A37 2.09679 0.00021 0.00002 0.00067 0.00070 2.09749 A38 2.09761 -0.00002 0.00010 -0.00009 0.00001 2.09762 A39 2.08878 -0.00019 -0.00012 -0.00058 -0.00070 2.08808 A40 2.10632 -0.00010 0.00030 0.00030 0.00060 2.10692 A41 2.09594 0.00021 -0.00008 0.00066 0.00057 2.09651 A42 2.08090 -0.00011 -0.00021 -0.00094 -0.00116 2.07974 A43 2.16187 0.00101 0.00209 0.00653 0.00860 2.17047 A44 2.04849 -0.00127 -0.00184 -0.00613 -0.00799 2.04050 A45 2.07080 0.00026 -0.00038 -0.00033 -0.00072 2.07009 A46 2.10551 -0.00035 0.00005 -0.00055 -0.00050 2.10501 A47 2.09582 0.00035 0.00005 0.00131 0.00135 2.09717 A48 2.08185 0.00000 -0.00010 -0.00076 -0.00086 2.08100 A49 2.09649 0.00034 0.00017 0.00112 0.00128 2.09778 A50 2.08971 -0.00017 -0.00023 -0.00016 -0.00039 2.08932 A51 2.09698 -0.00017 0.00007 -0.00096 -0.00089 2.09609 A52 2.08956 0.00011 -0.00006 -0.00017 -0.00023 2.08932 A53 2.09846 -0.00019 0.00014 -0.00097 -0.00083 2.09763 A54 2.09515 0.00008 -0.00009 0.00114 0.00105 2.09620 A55 2.09598 -0.00040 -0.00039 -0.00106 -0.00145 2.09453 A56 2.09648 0.00013 0.00018 -0.00002 0.00015 2.09663 A57 2.09070 0.00027 0.00022 0.00107 0.00129 2.09198 A58 2.10784 0.00004 0.00060 0.00098 0.00158 2.10943 A59 2.08576 0.00013 -0.00059 -0.00074 -0.00133 2.08443 A60 2.08955 -0.00017 -0.00001 -0.00024 -0.00025 2.08931 A61 2.09634 0.00499 0.00377 0.03520 0.03636 2.13270 A62 1.86110 -0.00025 0.00404 0.03405 0.03506 1.89616 A63 1.97670 -0.00181 0.00241 0.02075 0.01965 1.99635 A64 1.90518 0.00035 0.00165 0.00118 0.00282 1.90800 A65 2.02102 -0.00192 0.00095 -0.00896 -0.00801 2.01301 A66 1.97003 0.00018 0.00000 0.00215 0.00215 1.97218 A67 1.85618 0.00064 -0.00070 0.00185 0.00113 1.85732 A68 1.84172 0.00011 -0.00087 0.00172 0.00085 1.84256 A69 1.85816 0.00084 -0.00125 0.00295 0.00170 1.85987 D1 -1.34275 0.00003 -0.00640 -0.02152 -0.02790 -1.37065 D2 1.80371 -0.00004 -0.00614 -0.02429 -0.03042 1.77329 D3 3.03969 -0.00073 0.00208 -0.02207 -0.02003 3.01966 D4 -0.09703 -0.00079 0.00234 -0.02485 -0.02255 -0.11959 D5 0.79541 0.00006 -0.00457 -0.02089 -0.02544 0.76997 D6 -2.34131 -0.00000 -0.00432 -0.02366 -0.02796 -2.36928 D7 2.83087 -0.00001 0.00138 0.00137 0.00271 2.83358 D8 -0.30868 0.00005 0.00315 0.00520 0.00831 -0.30038 D9 -1.51627 0.00031 -0.00561 0.00021 -0.00535 -1.52162 D10 1.62735 0.00037 -0.00384 0.00403 0.00025 1.62761 D11 0.76902 -0.00031 -0.00019 0.00070 0.00050 0.76952 D12 -2.37054 -0.00025 0.00158 0.00453 0.00610 -2.36444 D13 1.84844 -0.00035 -0.00491 -0.02969 -0.03448 1.81396 D14 -1.36244 -0.00026 -0.00789 -0.02858 -0.03636 -1.39880 D15 -0.10192 -0.00047 0.00091 -0.03022 -0.02944 -0.13136 D16 2.97038 -0.00039 -0.00207 -0.02911 -0.03132 2.93906 D17 -2.32636 -0.00039 -0.00148 -0.03103 -0.03248 -2.35885 D18 0.74594 -0.00030 -0.00446 -0.02992 -0.03436 0.71157 D19 2.89466 0.00070 0.00278 0.04030 0.04372 2.93837 D20 0.61675 -0.00084 -0.00704 -0.05590 -0.06346 0.55329 D21 -1.33087 0.00070 0.00246 0.04132 0.04431 -1.28656 D22 2.67441 -0.00084 -0.00735 -0.05488 -0.06287 2.61154 D23 0.79961 0.00089 0.00189 0.04250 0.04498 0.84459 D24 -1.47829 -0.00066 -0.00793 -0.05370 -0.06220 -1.54049 D25 -3.12048 -0.00014 0.00055 -0.00598 -0.00543 -3.12591 D26 0.00977 -0.00003 0.00013 -0.00244 -0.00230 0.00747 D27 0.01640 -0.00008 0.00031 -0.00330 -0.00299 0.01341 D28 -3.13654 0.00003 -0.00011 0.00025 0.00014 -3.13639 D29 3.12192 0.00017 -0.00065 0.00692 0.00627 3.12819 D30 -0.01465 0.00013 -0.00068 0.00568 0.00500 -0.00965 D31 -0.01478 0.00010 -0.00040 0.00413 0.00374 -0.01104 D32 3.13184 0.00006 -0.00042 0.00288 0.00246 3.13430 D33 -0.00867 0.00004 -0.00006 0.00125 0.00118 -0.00749 D34 3.13611 0.00006 0.00010 0.00190 0.00200 3.13811 D35 -3.13882 -0.00008 0.00036 -0.00234 -0.00198 -3.14080 D36 0.00596 -0.00006 0.00052 -0.00169 -0.00116 0.00479 D37 -0.00092 -0.00001 -0.00010 0.00003 -0.00007 -0.00099 D38 -3.13819 -0.00003 0.00011 -0.00107 -0.00096 -3.13915 D39 3.13748 -0.00003 -0.00027 -0.00063 -0.00090 3.13658 D40 0.00021 -0.00005 -0.00005 -0.00173 -0.00179 -0.00157 D41 0.00256 0.00002 0.00001 0.00079 0.00080 0.00337 D42 -3.13867 -0.00003 0.00007 -0.00156 -0.00149 -3.14016 D43 3.13983 0.00004 -0.00020 0.00189 0.00169 3.14152 D44 -0.00140 -0.00001 -0.00014 -0.00046 -0.00060 -0.00200 D45 0.00539 -0.00007 0.00024 -0.00290 -0.00266 0.00273 D46 -3.14119 -0.00003 0.00027 -0.00166 -0.00139 3.14061 D47 -3.13656 -0.00002 0.00018 -0.00055 -0.00038 -3.13694 D48 0.00005 0.00002 0.00021 0.00069 0.00089 0.00094 D49 -3.13360 0.00000 0.00114 0.00194 0.00307 -3.13054 D50 0.00675 0.00006 0.00106 0.00310 0.00415 0.01090 D51 0.00600 -0.00005 -0.00060 -0.00180 -0.00240 0.00360 D52 -3.13683 0.00000 -0.00068 -0.00064 -0.00132 -3.13814 D53 3.13193 0.00000 -0.00135 -0.00228 -0.00364 3.12829 D54 -0.00165 -0.00007 -0.00176 -0.00461 -0.00637 -0.00803 D55 -0.00766 0.00006 0.00039 0.00148 0.00186 -0.00580 D56 -3.14124 -0.00001 -0.00003 -0.00084 -0.00087 3.14107 D57 -0.00162 0.00004 0.00044 0.00142 0.00186 0.00025 D58 3.13929 0.00005 0.00043 0.00148 0.00192 3.14121 D59 3.14120 -0.00002 0.00052 0.00028 0.00079 -3.14119 D60 -0.00108 -0.00001 0.00051 0.00033 0.00085 -0.00023 D61 -0.00122 -0.00002 -0.00006 -0.00069 -0.00075 -0.00197 D62 3.13990 -0.00001 -0.00009 -0.00047 -0.00056 3.13934 D63 3.14106 -0.00003 -0.00005 -0.00075 -0.00080 3.14026 D64 -0.00101 -0.00002 -0.00008 -0.00053 -0.00061 -0.00162 D65 -0.00043 0.00002 -0.00015 0.00036 0.00021 -0.00022 D66 3.14123 -0.00001 -0.00011 -0.00030 -0.00041 3.14082 D67 -3.14155 0.00001 -0.00012 0.00015 0.00003 -3.14152 D68 0.00011 -0.00001 -0.00008 -0.00052 -0.00060 -0.00049 D69 0.00495 -0.00004 -0.00001 -0.00077 -0.00079 0.00417 D70 3.13860 0.00003 0.00040 0.00154 0.00193 3.14053 D71 -3.13671 -0.00001 -0.00005 -0.00011 -0.00016 -3.13687 D72 -0.00306 0.00006 0.00036 0.00220 0.00256 -0.00051 D73 3.08666 0.00005 -0.00170 -0.00004 -0.00178 3.08488 D74 -0.05771 0.00004 -0.00266 0.00098 -0.00171 -0.05942 D75 0.01518 0.00002 0.00135 -0.00095 0.00039 0.01558 D76 -3.12918 0.00001 0.00039 0.00007 0.00046 -3.12872 D77 -3.09804 -0.00014 0.00160 -0.00214 -0.00059 -3.09863 D78 0.03582 -0.00007 0.00144 -0.00113 0.00027 0.03609 D79 -0.02200 -0.00002 -0.00117 -0.00079 -0.00196 -0.02395 D80 3.11186 0.00004 -0.00133 0.00022 -0.00109 3.11077 D81 -0.00100 -0.00002 -0.00085 0.00161 0.00075 -0.00025 D82 3.13967 0.00001 -0.00041 0.00126 0.00085 3.14052 D83 -3.13985 -0.00002 0.00010 0.00060 0.00068 -3.13916 D84 0.00083 0.00002 0.00054 0.00025 0.00078 0.00161 D85 -0.00672 0.00002 0.00015 -0.00054 -0.00039 -0.00711 D86 -3.14054 0.00002 0.00028 -0.00017 0.00012 -3.14042 D87 3.13579 -0.00001 -0.00029 -0.00019 -0.00049 3.13530 D88 0.00197 -0.00001 -0.00015 0.00017 0.00002 0.00199 D89 -0.00002 -0.00002 0.00003 -0.00118 -0.00114 -0.00116 D90 -3.13309 -0.00002 -0.00001 0.00049 0.00047 -3.13262 D91 3.13381 -0.00002 -0.00010 -0.00155 -0.00165 3.13216 D92 0.00074 -0.00001 -0.00014 0.00011 -0.00004 0.00070 D93 0.01461 0.00001 0.00049 0.00185 0.00234 0.01694 D94 -3.11923 -0.00005 0.00065 0.00084 0.00147 -3.11776 D95 -3.13548 0.00001 0.00053 0.00019 0.00072 -3.13476 D96 0.01387 -0.00005 0.00069 -0.00082 -0.00014 0.01373 D97 -3.07499 -0.00105 -0.00469 -0.04502 -0.04986 -3.12485 D98 -0.98181 -0.00125 -0.00375 -0.04780 -0.05170 -1.03350 D99 1.16607 -0.00152 -0.00468 -0.04923 -0.05407 1.11200 D100 -0.84888 0.00158 0.00663 0.06356 0.07034 -0.77854 D101 1.24430 0.00137 0.00757 0.06077 0.06850 1.31280 D102 -2.89101 0.00111 0.00664 0.05935 0.06613 -2.82488 Item Value Threshold Converged? Maximum Force 0.004994 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.183118 0.001800 NO RMS Displacement 0.038549 0.001200 NO Predicted change in Energy=-6.349128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.072408 -0.148332 -0.044250 2 6 0 0.016981 -0.073372 1.780529 3 6 0 1.221656 -0.137937 2.491298 4 6 0 1.220600 -0.102863 3.881255 5 6 0 0.020575 0.005872 4.578686 6 6 0 -1.179599 0.080654 3.879311 7 6 0 -1.182140 0.042950 2.487882 8 1 0 -2.123243 0.101148 1.957413 9 1 0 -2.117556 0.166754 4.414686 10 1 0 0.021734 0.035354 5.661870 11 1 0 2.159407 -0.156860 4.419561 12 1 0 2.154332 -0.223173 1.949920 13 6 0 0.569238 1.524701 -0.626838 14 6 0 1.056053 1.706340 -1.927561 15 6 0 1.445846 2.966642 -2.370213 16 6 0 1.356183 4.067584 -1.520390 17 6 0 0.872167 3.899412 -0.226916 18 6 0 0.479180 2.637139 0.215712 19 1 0 0.105938 2.524902 1.225657 20 1 0 0.799049 4.748625 0.442142 21 1 0 1.661944 5.048131 -1.865413 22 1 0 1.820366 3.087797 -3.379760 23 1 0 1.134357 0.865939 -2.603446 24 6 0 -1.702567 -0.252483 -0.586929 25 6 0 -2.425423 0.813805 -1.130284 26 6 0 -3.733305 0.631276 -1.573487 27 6 0 -4.335736 -0.619241 -1.479753 28 6 0 -3.622296 -1.691163 -0.948264 29 6 0 -2.314015 -1.509242 -0.515656 30 1 0 -1.755394 -2.352320 -0.123125 31 1 0 -4.082078 -2.670103 -0.879757 32 1 0 -5.352761 -0.761330 -1.825558 33 1 0 -4.280546 1.468189 -1.991316 34 1 0 -1.972817 1.793664 -1.208493 35 6 0 1.166625 -1.386173 -0.467047 36 6 0 1.281036 -1.917632 -1.891420 37 1 0 2.030231 -2.714754 -1.921364 38 1 0 0.355734 -2.343964 -2.311427 39 1 0 1.627284 -1.162405 -2.602785 40 1 0 1.131274 -2.160281 0.301071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827159 0.000000 3 C 2.783861 1.400215 0.000000 4 C 4.090232 2.421284 1.390400 0.000000 5 C 4.625798 2.799281 2.412565 1.392227 0.000000 6 C 4.124838 2.420829 2.782155 2.407205 1.391091 7 C 2.832344 1.397058 2.410595 2.781350 2.412335 8 H 2.981574 2.154601 3.395665 3.863169 3.387640 9 H 4.977683 3.398924 3.865565 3.391243 2.150438 10 H 5.709301 3.882866 3.394462 2.151040 1.083585 11 H 4.927600 3.400213 2.144279 1.083535 2.150909 12 H 2.883873 2.149280 1.081777 2.148577 3.393493 13 C 1.839915 2.941809 3.593437 4.836956 5.450262 14 C 2.820324 4.242285 4.791148 6.086266 6.804047 15 C 4.123044 5.339662 5.772604 6.968030 7.686661 16 C 4.647690 5.462330 5.813617 6.825598 7.448496 17 C 4.130038 4.532569 4.879652 5.746014 6.243290 18 C 2.826994 3.163724 3.664779 4.636110 5.115606 19 H 2.959725 2.658350 3.152361 3.898695 4.194711 20 H 4.974412 5.065034 5.315649 5.961723 6.341193 21 H 5.731185 6.498352 6.787494 7.729923 8.345351 22 H 4.965231 6.314569 6.725558 7.953765 8.722063 23 H 2.950587 4.620614 5.193438 6.557237 7.318691 24 C 1.859001 2.931515 4.247314 5.341531 5.451563 25 C 2.888656 3.901955 5.227126 6.264925 6.263226 26 C 4.174902 5.080413 6.454905 7.405021 7.234084 27 C 4.659845 5.465671 6.847299 7.738212 7.488184 28 C 4.104681 4.827825 6.140599 7.021437 6.833565 29 C 2.787349 3.573196 4.839754 5.814140 5.805015 30 H 2.864375 3.458153 4.538891 5.472810 5.551771 31 H 4.931243 5.533753 6.775358 7.574718 7.333976 32 H 5.742933 6.504712 7.889666 8.729855 8.394980 33 H 5.035118 5.922159 7.276517 8.198652 7.987674 34 H 3.051189 4.047144 5.255872 6.300814 6.376618 35 C 1.705379 2.845475 3.211375 4.534041 5.358232 36 C 2.829000 4.299110 4.730651 6.051513 6.866652 37 H 3.734053 4.973338 5.173526 6.414660 7.327427 38 H 3.168780 4.691956 5.355609 6.642277 7.287505 39 H 3.161025 4.795051 5.211885 6.582613 7.451169 40 H 2.299648 2.790276 2.982473 4.130214 4.921775 6 7 8 9 10 6 C 0.000000 7 C 1.391942 0.000000 8 H 2.141162 1.081877 0.000000 9 H 1.083422 2.145437 2.458154 0.000000 10 H 2.150063 3.394638 4.281151 2.479777 0.000000 11 H 3.390759 3.864874 4.946699 4.289192 2.479904 12 H 3.863930 3.390026 4.289859 4.947337 4.288751 13 C 5.044708 3.868384 3.994285 5.871954 6.485813 14 C 6.431233 5.222309 5.270445 7.257149 7.839737 15 C 7.367390 6.249430 6.299032 8.159169 8.668038 16 C 7.175136 6.221496 6.319347 7.906229 8.344129 17 C 5.971076 5.144181 5.307597 6.664505 7.094503 18 C 4.765409 3.827866 4.029564 5.520617 6.053030 19 H 3.829992 3.067971 3.373323 4.546943 5.087723 20 H 6.125287 5.500322 5.695164 6.729133 7.075641 21 H 8.108763 7.217467 7.308508 8.806366 9.191202 22 H 8.410518 7.260535 7.277194 9.208317 9.711002 23 H 6.928001 5.653768 5.656704 7.766464 8.381124 24 C 4.509076 3.132505 2.603018 5.036281 6.488725 25 C 5.213984 3.902703 3.183248 5.591077 7.261399 26 C 6.046288 4.832110 3.916707 6.219697 8.173483 27 C 6.258643 5.111339 4.150686 6.346851 8.391592 28 C 5.693117 4.557258 3.728605 5.871739 7.742976 29 C 4.809407 3.565344 2.957333 5.211125 6.782575 30 H 4.719152 3.589331 3.237816 5.202751 6.505793 31 H 6.216090 5.206850 4.423393 6.319670 8.182522 32 H 7.118269 6.053653 5.048220 7.090031 9.251026 33 H 6.782727 5.629799 4.702683 6.885428 8.895723 34 H 5.426725 4.165736 3.593077 5.855589 7.366938 35 C 5.152395 4.036174 4.348950 6.085125 6.394930 36 C 6.584011 5.393460 5.520698 7.460701 7.902669 37 H 7.194800 6.112750 6.342363 8.102639 8.312797 38 H 6.823581 5.576360 5.508802 7.593515 8.327435 39 H 7.172263 5.938067 6.038081 8.064452 8.503936 40 H 4.813079 3.871467 4.295278 5.735139 5.898310 11 12 13 14 15 11 H 0.000000 12 H 2.470536 0.000000 13 C 5.551795 3.493891 0.000000 14 C 6.706330 4.468121 1.400665 0.000000 15 C 7.507760 5.416680 2.426312 1.391488 0.000000 16 C 7.333084 5.575903 2.807841 2.414816 1.393668 17 C 6.300799 4.835108 2.427129 2.781290 2.406842 18 C 5.319957 3.740989 1.398399 2.406821 2.780292 19 H 4.648613 3.503198 2.155641 3.393457 3.862741 20 H 6.460203 5.369262 3.404294 3.864847 3.391629 21 H 8.175591 6.525784 3.891354 3.396842 2.152700 22 H 8.454121 6.283276 3.403993 2.145106 1.083573 23 H 7.170737 4.791623 2.158774 1.081308 2.136440 24 C 6.323680 4.616506 2.884626 3.639267 4.843074 25 C 7.263858 5.615794 3.118785 3.681432 4.599875 26 C 8.441672 6.914387 4.495133 4.921288 5.736925 27 C 8.786500 7.351226 5.420583 5.888994 6.861353 28 C 8.037146 6.627510 5.292829 5.864213 7.028737 29 C 6.796823 5.262999 4.186922 4.867319 6.132656 30 H 6.386056 4.910880 4.548509 5.256705 6.602174 31 H 8.564771 7.272369 6.268579 6.830193 8.034444 32 H 9.787725 8.420232 6.460103 6.868238 7.772740 33 H 9.231096 7.733157 5.038392 5.342290 5.931314 34 H 7.249470 5.574636 2.621584 3.114279 3.796409 35 C 5.135734 2.858297 2.975835 3.421837 4.758887 36 C 6.610622 4.288325 3.735704 3.631129 4.910452 37 H 6.838628 4.605455 4.667256 4.527156 5.728982 38 H 7.303620 5.088398 4.224925 4.128288 5.421654 39 H 7.113903 4.678361 3.499195 3.001988 4.139570 40 H 4.693902 2.741850 3.841353 4.463544 5.789650 16 17 18 19 20 16 C 0.000000 17 C 1.391270 0.000000 18 C 2.414407 1.394163 0.000000 19 H 3.388769 2.141576 1.082541 0.000000 20 H 2.150755 1.083581 2.147548 2.457487 0.000000 21 H 1.083514 2.151273 3.397483 4.282820 2.481753 22 H 2.152371 3.390904 3.863844 4.946310 4.290498 23 H 3.387144 3.862460 3.393237 4.297887 4.946038 24 C 5.374968 4.898683 3.708661 3.777569 5.685785 25 C 5.003979 4.605555 3.684151 3.858251 5.324712 26 C 6.141166 5.805543 4.996974 5.114765 6.446515 27 C 7.373325 7.007858 6.054918 6.077282 7.672919 28 C 7.633855 7.209373 6.075454 6.033313 7.934254 29 C 6.751358 6.284000 5.052654 5.016240 7.054746 30 H 7.269762 6.782256 5.477485 5.391760 7.567571 31 H 8.682253 8.254045 7.083216 6.997166 8.978327 32 H 8.271727 7.939011 7.051802 7.064463 8.564277 33 H 6.225058 5.964428 5.375166 5.541373 6.518073 34 H 4.043542 3.673091 2.958394 3.283446 4.374886 35 C 5.557781 5.299224 4.138331 4.391676 6.212688 36 C 5.997176 6.064301 5.082216 5.552760 7.079323 37 H 6.827535 6.925277 5.967882 6.407858 7.924898 38 H 6.537170 6.602396 5.586865 6.023224 7.621253 39 H 5.347697 5.642424 4.868121 5.528806 6.700585 40 H 6.492658 6.088168 4.842288 4.884375 6.918328 21 22 23 24 25 21 H 0.000000 22 H 2.482187 0.000000 23 H 4.279459 2.451516 0.000000 24 C 6.407102 5.600753 3.655864 0.000000 25 C 5.930978 5.315817 3.852915 1.398115 0.000000 26 C 6.978720 6.335644 4.980965 2.424505 1.392947 27 C 8.260751 7.433018 5.778440 2.804501 2.413513 28 C 8.612922 7.640236 5.648375 2.426051 2.782175 29 C 7.786477 6.813881 4.678848 1.399425 2.405561 30 H 8.335493 7.279191 4.985965 2.151098 3.389344 31 H 9.671424 8.616396 6.533444 3.404807 3.865861 32 H 9.108101 8.287646 6.733187 3.888065 3.396140 33 H 6.938661 6.463129 5.482571 3.402792 2.147342 34 H 4.922863 4.558225 3.530028 2.155481 1.082171 35 C 6.603108 5.378447 3.104392 3.087376 4.264105 36 C 6.976219 5.249796 2.876937 3.657363 4.666681 37 H 7.771818 5.986699 3.753557 4.666613 5.738413 38 H 7.519853 5.726300 3.315872 3.403644 4.370519 39 H 6.254253 4.324950 2.087380 3.997441 4.743215 40 H 7.545626 6.447146 4.194548 3.529715 4.852222 26 27 28 29 30 26 C 0.000000 27 C 1.391223 0.000000 28 C 2.407685 1.393017 0.000000 29 C 2.777626 2.410175 1.389908 0.000000 30 H 3.862321 3.391485 2.145531 1.084859 0.000000 31 H 3.391461 2.151830 1.083705 2.146210 2.467172 32 H 2.150705 1.083564 2.151452 3.392520 4.286091 33 H 1.083733 2.149908 3.391571 3.861335 4.945990 34 H 2.140955 3.388079 3.864262 3.391995 4.291210 35 C 5.413282 5.647100 4.822691 3.483154 3.096760 36 C 5.633971 5.779570 4.998349 3.870905 3.540584 37 H 6.673476 6.716528 5.826296 4.722473 4.206660 38 H 5.110464 5.067173 4.255477 3.324021 3.040658 39 H 5.745664 6.092113 5.529476 4.473281 4.359716 40 H 5.913618 5.952675 4.937340 3.600126 2.923983 31 32 33 34 35 31 H 0.000000 32 H 2.480441 0.000000 33 H 4.289570 2.479491 0.000000 34 H 4.947956 4.281681 2.458528 0.000000 35 C 5.419197 6.688675 6.335808 4.529592 0.000000 36 C 5.509326 6.734140 6.511909 4.982737 1.524591 37 H 6.200586 7.637645 7.571514 6.071113 2.150809 38 H 4.674422 5.943712 6.010830 4.874278 2.230840 39 H 6.151324 7.034626 6.495873 4.862419 2.196282 40 H 5.369666 6.965797 6.907143 5.248604 1.091099 36 37 38 39 40 36 C 0.000000 37 H 1.094346 0.000000 38 H 1.101975 1.758857 0.000000 39 H 1.093753 1.742552 1.760059 0.000000 40 H 2.210955 2.460646 2.731364 3.110331 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 -0.038443 0.004262 0.786603 2 6 0 -1.754119 -0.030884 0.159123 3 6 0 -2.695013 0.834538 0.730406 4 6 0 -4.015027 0.825150 0.293728 5 6 0 -4.410815 -0.039854 -0.722842 6 6 0 -3.479561 -0.895520 -1.302269 7 6 0 -2.157959 -0.890545 -0.865410 8 1 0 -1.444955 -1.562191 -1.324731 9 1 0 -3.779368 -1.570688 -2.094776 10 1 0 -5.439444 -0.044270 -1.063518 11 1 0 -4.734151 1.497562 0.746245 12 1 0 -2.388200 1.506350 1.520833 13 6 0 0.771085 1.472679 0.029170 14 6 0 1.951798 1.991393 0.575715 15 6 0 2.562034 3.109538 0.015712 16 6 0 2.002652 3.729103 -1.100327 17 6 0 0.831146 3.221346 -1.652945 18 6 0 0.221172 2.099489 -1.093428 19 1 0 -0.690452 1.718868 -1.536107 20 1 0 0.387542 3.695915 -2.520210 21 1 0 2.477517 4.600971 -1.534322 22 1 0 3.474909 3.496859 0.452484 23 1 0 2.402726 1.526612 1.441664 24 6 0 0.823574 -1.410174 -0.057306 25 6 0 1.718074 -1.266729 -1.122209 26 6 0 2.372165 -2.375939 -1.653360 27 6 0 2.141112 -3.642873 -1.127060 28 6 0 1.258690 -3.796884 -0.060238 29 6 0 0.614508 -2.687523 0.474729 30 1 0 -0.054661 -2.810005 1.319791 31 1 0 1.080033 -4.779515 0.360398 32 1 0 2.650822 -4.505480 -1.539632 33 1 0 3.061844 -2.248135 -2.479488 34 1 0 1.907673 -0.288788 -1.545030 35 6 0 -0.123052 0.056704 2.489075 36 6 0 1.101022 -0.165194 3.370427 37 1 0 0.805890 -0.102711 4.422371 38 1 0 1.602322 -1.138482 3.244893 39 1 0 1.869606 0.601137 3.235107 40 1 0 -1.013924 -0.484873 2.810848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2954382 0.2865053 0.2026013 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 1713.6948591680 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.07D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 8.89D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 0.004066 0.000157 -0.003631 Ang= 0.62 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. Inv3: Mode=1 IEnd= 26160627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2607 1492. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2528 1718. Error on total polarization charges = 0.01978 SCF Done: E(RB3LYP) = -1115.11413752 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001051969 0.002400498 0.002477959 2 6 0.000471099 -0.000597258 0.000225148 3 6 -0.000197991 -0.000249797 0.000230228 4 6 0.000269828 0.000002595 -0.000276744 5 6 -0.000264663 0.000051653 -0.000039520 6 6 0.000206537 0.000048675 0.000106554 7 6 -0.000177549 0.000386828 -0.000518685 8 1 -0.000076050 -0.000123236 -0.000013484 9 1 0.000011615 0.000001823 -0.000044573 10 1 -0.000015914 -0.000001881 -0.000039893 11 1 -0.000028206 -0.000029311 -0.000042251 12 1 0.000241372 0.000105075 0.000180499 13 6 0.000473132 0.001101324 -0.001034413 14 6 0.000043280 0.000926290 0.000147965 15 6 -0.000385669 -0.000487757 0.001007112 16 6 -0.000297969 -0.000929201 0.000384942 17 6 -0.000023280 -0.001102542 -0.000623335 18 6 0.000355407 0.000262478 -0.000464972 19 1 0.000018706 0.000096508 0.000003364 20 1 -0.000005743 -0.000096643 0.000002831 21 1 -0.000023599 -0.000072898 0.000036644 22 1 -0.000041447 -0.000054477 0.000066690 23 1 -0.000087975 0.000128638 -0.000169553 24 6 -0.000886694 -0.001058852 -0.001693210 25 6 0.000434529 0.000151433 0.000739268 26 6 -0.000034438 -0.000090781 0.000291582 27 6 0.000209732 0.000035299 0.000025775 28 6 -0.000001566 -0.000097496 0.000058935 29 6 0.000448028 -0.000209828 -0.000020591 30 1 0.000001211 -0.000047649 -0.000006423 31 1 0.000027390 0.000046889 0.000006470 32 1 0.000028838 0.000062118 -0.000020944 33 1 0.000055581 -0.000007415 0.000002702 34 1 0.000101645 0.000137531 -0.000131660 35 6 -0.005023602 -0.002710200 -0.002007509 36 6 0.001891886 0.000137026 0.000599106 37 1 -0.000230969 0.000155209 0.000289433 38 1 0.000350732 0.000453107 0.000841692 39 1 -0.000108206 -0.000054168 0.000225053 40 1 0.001219012 0.001330392 -0.000802192 ------------------------------------------------------------------- Cartesian Forces: Max 0.005023602 RMS 0.000787248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002836843 RMS 0.000421057 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 2 3 4 DE= -8.03D-04 DEPred=-6.35D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.4270D+00 7.0198D-01 Trust test= 1.26D+00 RLast= 2.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00340 0.00626 0.00687 0.01045 0.01073 Eigenvalues --- 0.01244 0.01673 0.01738 0.01769 0.02110 Eigenvalues --- 0.02119 0.02159 0.02168 0.02171 0.02179 Eigenvalues --- 0.02194 0.02199 0.02205 0.02210 0.02214 Eigenvalues --- 0.02216 0.02219 0.02224 0.02225 0.02235 Eigenvalues --- 0.02244 0.02314 0.02329 0.02362 0.02373 Eigenvalues --- 0.02383 0.02399 0.02406 0.05369 0.06314 Eigenvalues --- 0.06779 0.07032 0.08144 0.13092 0.15589 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16012 0.16025 0.16449 0.17500 0.19199 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22007 Eigenvalues --- 0.22069 0.23362 0.23471 0.23563 0.23670 Eigenvalues --- 0.24923 0.24999 0.25113 0.25426 0.25583 Eigenvalues --- 0.27472 0.29213 0.34268 0.34700 0.34932 Eigenvalues --- 0.34978 0.35567 0.35590 0.35639 0.35645 Eigenvalues --- 0.35670 0.35672 0.35674 0.35685 0.35751 Eigenvalues --- 0.35757 0.35777 0.35782 0.35802 0.35853 Eigenvalues --- 0.36017 0.42183 0.42258 0.42499 0.42597 Eigenvalues --- 0.43660 0.44313 0.46057 0.46154 0.46470 Eigenvalues --- 0.46560 0.47133 0.47271 0.47532 0.47732 Eigenvalues --- 0.47950 0.48977 0.49491 0.51986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.73918128D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.27512 -1.27512 Iteration 1 RMS(Cart)= 0.05827450 RMS(Int)= 0.00143911 Iteration 2 RMS(Cart)= 0.00222205 RMS(Int)= 0.00091108 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00091107 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00091107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45283 -0.00026 0.00652 -0.00468 0.00184 3.45468 R2 3.47694 0.00001 0.01408 -0.00621 0.00788 3.48481 R3 3.51300 -0.00009 0.01972 -0.00795 0.01177 3.52477 R4 3.22270 -0.00051 -0.00268 -0.02229 -0.02497 3.19773 R5 2.64602 0.00016 0.00076 -0.00030 0.00047 2.64649 R6 2.64006 -0.00016 -0.00096 0.00010 -0.00086 2.63920 R7 2.62747 -0.00030 -0.00090 0.00002 -0.00088 2.62659 R8 2.04426 0.00011 0.00069 -0.00023 0.00046 2.04472 R9 2.63093 0.00017 0.00009 0.00052 0.00060 2.63153 R10 2.04758 -0.00004 -0.00010 -0.00002 -0.00012 2.04746 R11 2.62878 -0.00013 -0.00027 -0.00018 -0.00045 2.62833 R12 2.04768 -0.00004 -0.00005 -0.00006 -0.00011 2.04757 R13 2.63039 -0.00003 0.00004 0.00002 0.00007 2.63046 R14 2.04737 -0.00003 -0.00009 0.00002 -0.00007 2.04730 R15 2.04445 0.00006 -0.00009 0.00039 0.00030 2.04476 R16 2.64687 -0.00070 -0.00114 -0.00021 -0.00136 2.64552 R17 2.64259 -0.00092 -0.00325 0.00059 -0.00266 2.63993 R18 2.62953 -0.00152 -0.00228 -0.00071 -0.00299 2.62655 R19 2.04338 -0.00000 0.00069 -0.00029 0.00040 2.04378 R20 2.63365 -0.00095 -0.00233 0.00051 -0.00183 2.63182 R21 2.04766 -0.00008 -0.00018 0.00003 -0.00014 2.04751 R22 2.62912 -0.00100 -0.00254 0.00028 -0.00227 2.62685 R23 2.04754 -0.00008 0.00006 -0.00020 -0.00014 2.04740 R24 2.63459 -0.00146 -0.00236 -0.00032 -0.00268 2.63191 R25 2.04767 -0.00007 -0.00006 0.00001 -0.00006 2.04762 R26 2.04571 -0.00001 -0.00005 0.00019 0.00014 2.04585 R27 2.64205 -0.00062 -0.00172 -0.00085 -0.00257 2.63948 R28 2.64453 -0.00012 0.00067 -0.00145 -0.00078 2.64375 R29 2.63229 -0.00020 0.00024 -0.00047 -0.00022 2.63207 R30 2.04501 0.00018 -0.00066 0.00143 0.00078 2.04578 R31 2.62903 0.00001 -0.00033 0.00052 0.00019 2.62922 R32 2.04796 -0.00004 0.00008 -0.00004 0.00004 2.04799 R33 2.63242 0.00006 -0.00018 0.00061 0.00042 2.63284 R34 2.04764 -0.00003 0.00018 -0.00017 0.00001 2.04765 R35 2.62654 -0.00017 0.00082 -0.00068 0.00014 2.62669 R36 2.04791 -0.00005 -0.00025 0.00008 -0.00017 2.04774 R37 2.05009 0.00004 0.00072 -0.00024 0.00049 2.05057 R38 2.88106 -0.00192 -0.01101 -0.00483 -0.01584 2.86522 R39 2.06188 -0.00155 -0.00792 -0.00254 -0.01046 2.05142 R40 2.06801 -0.00028 -0.00175 0.00033 -0.00142 2.06659 R41 2.08243 -0.00079 -0.00345 0.00052 -0.00293 2.07950 R42 2.06689 -0.00022 -0.00005 -0.00031 -0.00036 2.06654 A1 1.86201 0.00016 -0.00164 0.00792 0.00622 1.86823 A2 1.83887 0.00037 -0.00659 0.00287 -0.00372 1.83515 A3 1.87218 0.00003 0.00200 -0.00087 0.00110 1.87328 A4 1.78885 0.00033 -0.00598 -0.00206 -0.00804 1.78081 A5 1.99133 0.00023 0.00249 0.00323 0.00570 1.99703 A6 2.09392 -0.00099 0.00809 -0.00911 -0.00101 2.09291 A7 2.07027 0.00074 0.00102 0.00384 0.00484 2.07510 A8 2.13543 -0.00096 0.00034 -0.00551 -0.00519 2.13025 A9 2.07748 0.00022 -0.00135 0.00169 0.00033 2.07781 A10 2.10091 -0.00011 0.00169 -0.00157 0.00012 2.10104 A11 2.08445 0.00034 0.00006 0.00138 0.00143 2.08589 A12 2.09779 -0.00023 -0.00172 0.00019 -0.00153 2.09626 A13 2.09834 -0.00005 -0.00070 0.00043 -0.00028 2.09806 A14 2.08832 -0.00000 0.00010 -0.00031 -0.00020 2.08812 A15 2.09652 0.00005 0.00060 -0.00012 0.00047 2.09699 A16 2.08978 0.00007 -0.00063 0.00049 -0.00014 2.08963 A17 2.09666 -0.00002 0.00060 -0.00022 0.00038 2.09705 A18 2.09674 -0.00005 0.00003 -0.00027 -0.00024 2.09650 A19 2.09750 0.00004 0.00095 -0.00047 0.00048 2.09798 A20 2.09758 0.00001 -0.00016 0.00027 0.00011 2.09769 A21 2.08810 -0.00005 -0.00079 0.00020 -0.00060 2.08751 A22 2.10229 -0.00017 0.00009 -0.00061 -0.00052 2.10177 A23 2.09769 0.00010 0.00052 -0.00005 0.00047 2.09816 A24 2.08320 0.00007 -0.00060 0.00064 0.00004 2.08324 A25 2.10112 0.00017 0.00025 -0.00011 0.00013 2.10126 A26 2.11202 -0.00047 0.00149 -0.00239 -0.00091 2.11111 A27 2.07002 0.00030 -0.00176 0.00252 0.00076 2.07077 A28 2.10625 -0.00023 0.00126 -0.00169 -0.00043 2.10582 A29 2.10000 0.00028 0.00110 0.00078 0.00188 2.10187 A30 2.07694 -0.00006 -0.00236 0.00091 -0.00145 2.07549 A31 2.09842 -0.00001 -0.00016 0.00015 -0.00001 2.09841 A32 2.08802 -0.00004 -0.00012 -0.00036 -0.00048 2.08755 A33 2.09674 0.00005 0.00028 0.00021 0.00049 2.09722 A34 2.08726 0.00014 -0.00098 0.00084 -0.00013 2.08712 A35 2.09736 -0.00006 0.00065 -0.00041 0.00023 2.09759 A36 2.09857 -0.00008 0.00033 -0.00043 -0.00010 2.09847 A37 2.09749 0.00007 0.00089 -0.00026 0.00063 2.09812 A38 2.09762 0.00003 0.00001 0.00031 0.00032 2.09794 A39 2.08808 -0.00010 -0.00090 -0.00006 -0.00095 2.08712 A40 2.10692 -0.00027 0.00077 -0.00159 -0.00082 2.10610 A41 2.09651 0.00024 0.00073 0.00095 0.00168 2.09819 A42 2.07974 0.00004 -0.00148 0.00062 -0.00086 2.07888 A43 2.17047 -0.00045 0.01096 -0.00647 0.00447 2.17494 A44 2.04050 -0.00027 -0.01018 0.00295 -0.00726 2.03324 A45 2.07009 0.00073 -0.00092 0.00441 0.00348 2.07356 A46 2.10501 -0.00041 -0.00063 -0.00184 -0.00247 2.10254 A47 2.09717 0.00022 0.00173 0.00006 0.00179 2.09896 A48 2.08100 0.00019 -0.00109 0.00177 0.00068 2.08167 A49 2.09778 0.00002 0.00164 -0.00109 0.00055 2.09832 A50 2.08932 -0.00005 -0.00050 0.00011 -0.00039 2.08893 A51 2.09609 0.00003 -0.00114 0.00099 -0.00015 2.09593 A52 2.08932 0.00018 -0.00029 0.00129 0.00099 2.09031 A53 2.09763 -0.00015 -0.00105 -0.00051 -0.00156 2.09607 A54 2.09620 -0.00003 0.00134 -0.00077 0.00057 2.09678 A55 2.09453 -0.00019 -0.00185 0.00032 -0.00154 2.09299 A56 2.09663 0.00010 0.00019 0.00039 0.00059 2.09722 A57 2.09198 0.00008 0.00164 -0.00069 0.00095 2.09294 A58 2.10943 -0.00034 0.00202 -0.00301 -0.00099 2.10844 A59 2.08443 0.00020 -0.00169 0.00079 -0.00090 2.08353 A60 2.08931 0.00014 -0.00032 0.00221 0.00189 2.09119 A61 2.13270 0.00284 0.04636 0.00258 0.04215 2.17485 A62 1.89616 -0.00078 0.04470 -0.00776 0.02950 1.92565 A63 1.99635 -0.00080 0.02505 0.00399 0.02083 2.01718 A64 1.90800 -0.00017 0.00359 -0.00422 -0.00064 1.90737 A65 2.01301 -0.00088 -0.01022 0.00192 -0.00830 2.00470 A66 1.97218 0.00011 0.00274 0.00054 0.00327 1.97546 A67 1.85732 0.00042 0.00144 0.00011 0.00154 1.85885 A68 1.84256 0.00025 0.00108 0.00211 0.00318 1.84574 A69 1.85987 0.00039 0.00217 -0.00036 0.00181 1.86168 D1 -1.37065 0.00000 -0.03557 0.00249 -0.03309 -1.40374 D2 1.77329 -0.00009 -0.03879 -0.00405 -0.04284 1.73045 D3 3.01966 -0.00057 -0.02554 0.00053 -0.02501 2.99465 D4 -0.11959 -0.00067 -0.02876 -0.00601 -0.03477 -0.15435 D5 0.76997 0.00038 -0.03243 0.01028 -0.02216 0.74781 D6 -2.36928 0.00028 -0.03565 0.00374 -0.03191 -2.40119 D7 2.83358 0.00007 0.00345 0.02756 0.03103 2.86461 D8 -0.30038 0.00005 0.01060 0.02372 0.03434 -0.26604 D9 -1.52162 0.00066 -0.00682 0.03265 0.02583 -1.49580 D10 1.62761 0.00065 0.00032 0.02881 0.02914 1.65674 D11 0.76952 -0.00020 0.00063 0.02146 0.02207 0.79159 D12 -2.36444 -0.00022 0.00777 0.01763 0.02538 -2.33906 D13 1.81396 -0.00014 -0.04397 -0.01890 -0.06283 1.75113 D14 -1.39880 0.00008 -0.04636 -0.00372 -0.05008 -1.44888 D15 -0.13136 -0.00057 -0.03754 -0.02777 -0.06531 -0.19667 D16 2.93906 -0.00035 -0.03994 -0.01259 -0.05255 2.88651 D17 -2.35885 -0.00046 -0.04142 -0.02372 -0.06513 -2.42398 D18 0.71157 -0.00024 -0.04382 -0.00854 -0.05237 0.65920 D19 2.93837 0.00040 0.05574 0.01787 0.07474 3.01311 D20 0.55329 -0.00056 -0.08092 0.01817 -0.06387 0.48942 D21 -1.28656 0.00075 0.05650 0.02904 0.08665 -1.19991 D22 2.61154 -0.00022 -0.08017 0.02934 -0.05195 2.55959 D23 0.84459 0.00056 0.05735 0.02104 0.07950 0.92409 D24 -1.54049 -0.00040 -0.07932 0.02133 -0.05910 -1.59960 D25 -3.12591 -0.00009 -0.00693 -0.00167 -0.00863 -3.13454 D26 0.00747 -0.00002 -0.00293 -0.00096 -0.00391 0.00356 D27 0.01341 0.00000 -0.00381 0.00463 0.00082 0.01423 D28 -3.13639 0.00007 0.00018 0.00535 0.00554 -3.13086 D29 3.12819 0.00011 0.00800 0.00204 0.01002 3.13821 D30 -0.00965 0.00013 0.00638 0.00625 0.01260 0.00295 D31 -0.01104 0.00001 0.00476 -0.00452 0.00024 -0.01080 D32 3.13430 0.00003 0.00314 -0.00032 0.00283 3.13712 D33 -0.00749 -0.00001 0.00151 -0.00282 -0.00132 -0.00881 D34 3.13811 0.00001 0.00255 -0.00224 0.00031 3.13842 D35 -3.14080 -0.00008 -0.00253 -0.00355 -0.00608 3.13630 D36 0.00479 -0.00007 -0.00148 -0.00297 -0.00445 0.00035 D37 -0.00099 0.00001 -0.00009 0.00085 0.00076 -0.00023 D38 -3.13915 0.00001 -0.00122 0.00173 0.00051 -3.13864 D39 3.13658 -0.00001 -0.00115 0.00026 -0.00088 3.13570 D40 -0.00157 -0.00001 -0.00228 0.00115 -0.00113 -0.00271 D41 0.00337 0.00000 0.00102 -0.00073 0.00030 0.00366 D42 -3.14016 -0.00001 -0.00190 0.00067 -0.00124 -3.14140 D43 3.14152 0.00000 0.00216 -0.00161 0.00055 -3.14111 D44 -0.00200 -0.00001 -0.00077 -0.00022 -0.00099 -0.00299 D45 0.00273 -0.00001 -0.00339 0.00259 -0.00080 0.00193 D46 3.14061 -0.00004 -0.00177 -0.00158 -0.00336 3.13725 D47 -3.13694 0.00000 -0.00048 0.00121 0.00073 -3.13621 D48 0.00094 -0.00003 0.00114 -0.00296 -0.00183 -0.00090 D49 -3.13054 0.00002 0.00391 0.00149 0.00540 -3.12514 D50 0.01090 0.00008 0.00529 0.00337 0.00866 0.01956 D51 0.00360 0.00003 -0.00306 0.00521 0.00216 0.00576 D52 -3.13814 0.00009 -0.00168 0.00709 0.00542 -3.13272 D53 3.12829 -0.00001 -0.00464 -0.00124 -0.00588 3.12241 D54 -0.00803 0.00000 -0.00813 0.00294 -0.00519 -0.01321 D55 -0.00580 -0.00003 0.00238 -0.00500 -0.00262 -0.00843 D56 3.14107 -0.00001 -0.00111 -0.00081 -0.00193 3.13914 D57 0.00025 -0.00001 0.00237 -0.00259 -0.00021 0.00004 D58 3.14121 0.00001 0.00244 -0.00108 0.00137 -3.14061 D59 -3.14119 -0.00007 0.00101 -0.00445 -0.00343 3.13856 D60 -0.00023 -0.00005 0.00108 -0.00294 -0.00185 -0.00208 D61 -0.00197 -0.00001 -0.00095 -0.00035 -0.00130 -0.00327 D62 3.13934 0.00001 -0.00071 0.00092 0.00021 3.13955 D63 3.14026 -0.00004 -0.00102 -0.00186 -0.00288 3.13738 D64 -0.00162 -0.00002 -0.00078 -0.00059 -0.00138 -0.00300 D65 -0.00022 0.00002 0.00027 0.00056 0.00083 0.00061 D66 3.14082 0.00001 -0.00053 0.00095 0.00042 3.14124 D67 -3.14152 -0.00000 0.00003 -0.00071 -0.00068 3.14098 D68 -0.00049 -0.00001 -0.00076 -0.00032 -0.00109 -0.00158 D69 0.00417 0.00000 -0.00100 0.00216 0.00115 0.00532 D70 3.14053 -0.00001 0.00246 -0.00198 0.00048 3.14101 D71 -3.13687 0.00001 -0.00021 0.00177 0.00156 -3.13531 D72 -0.00051 -0.00000 0.00326 -0.00237 0.00088 0.00038 D73 3.08488 0.00021 -0.00227 0.01524 0.01300 3.09788 D74 -0.05942 0.00019 -0.00218 0.01429 0.01214 -0.04728 D75 0.01558 0.00003 0.00050 -0.00012 0.00037 0.01595 D76 -3.12872 0.00001 0.00058 -0.00106 -0.00049 -3.12921 D77 -3.09863 -0.00015 -0.00076 -0.01055 -0.01129 -3.10992 D78 0.03609 -0.00013 0.00034 -0.01162 -0.01126 0.02483 D79 -0.02395 0.00001 -0.00249 0.00326 0.00077 -0.02319 D80 3.11077 0.00003 -0.00139 0.00219 0.00080 3.11156 D81 -0.00025 -0.00005 0.00096 -0.00280 -0.00183 -0.00209 D82 3.14052 -0.00001 0.00108 -0.00044 0.00065 3.14117 D83 -3.13916 -0.00003 0.00087 -0.00186 -0.00098 -3.14014 D84 0.00161 0.00002 0.00100 0.00050 0.00150 0.00311 D85 -0.00711 0.00004 -0.00049 0.00266 0.00217 -0.00494 D86 -3.14042 0.00003 0.00015 0.00161 0.00176 -3.13866 D87 3.13530 -0.00000 -0.00062 0.00029 -0.00032 3.13498 D88 0.00199 -0.00002 0.00002 -0.00076 -0.00073 0.00126 D89 -0.00116 -0.00000 -0.00145 0.00043 -0.00102 -0.00218 D90 -3.13262 -0.00003 0.00061 -0.00201 -0.00140 -3.13402 D91 3.13216 0.00001 -0.00211 0.00148 -0.00063 3.13153 D92 0.00070 -0.00002 -0.00005 -0.00096 -0.00101 -0.00031 D93 0.01694 -0.00003 0.00298 -0.00347 -0.00049 0.01645 D94 -3.11776 -0.00005 0.00188 -0.00240 -0.00051 -3.11827 D95 -3.13476 -0.00000 0.00092 -0.00103 -0.00011 -3.13487 D96 0.01373 -0.00003 -0.00018 0.00004 -0.00013 0.01360 D97 -3.12485 -0.00040 -0.06358 0.00713 -0.05672 3.10162 D98 -1.03350 -0.00058 -0.06592 0.00542 -0.06077 -1.09427 D99 1.11200 -0.00067 -0.06894 0.00694 -0.06228 1.04972 D100 -0.77854 0.00075 0.08969 0.00230 0.09226 -0.68628 D101 1.31280 0.00057 0.08735 0.00058 0.08821 1.40101 D102 -2.82488 0.00049 0.08433 0.00210 0.08670 -2.73818 Item Value Threshold Converged? Maximum Force 0.002837 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.249270 0.001800 NO RMS Displacement 0.058567 0.001200 NO Predicted change in Energy=-4.218582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.067221 -0.158903 -0.045703 2 6 0 0.008819 -0.082719 1.779911 3 6 0 1.205665 -0.183908 2.500062 4 6 0 1.196202 -0.138211 3.889212 5 6 0 -0.004378 0.019343 4.576937 6 6 0 -1.195745 0.131268 3.868005 7 6 0 -1.190187 0.081789 2.476918 8 1 0 -2.125420 0.166187 1.939308 9 1 0 -2.134044 0.254268 4.395441 10 1 0 -0.010352 0.057596 5.659774 11 1 0 2.128876 -0.220585 4.434412 12 1 0 2.140033 -0.301464 1.967234 13 6 0 0.561663 1.514979 -0.640929 14 6 0 1.012629 1.695158 -1.953947 15 6 0 1.405109 2.950819 -2.402410 16 6 0 1.353949 4.048539 -1.546836 17 6 0 0.904083 3.881428 -0.242234 18 6 0 0.507674 2.624057 0.206783 19 1 0 0.160823 2.514127 1.226425 20 1 0 0.860474 4.728498 0.432046 21 1 0 1.661867 5.026629 -1.896646 22 1 0 1.750494 3.071144 -3.422310 23 1 0 1.058292 0.858003 -2.637155 24 6 0 -1.715299 -0.253176 -0.586818 25 6 0 -2.458368 0.829574 -1.062658 26 6 0 -3.770939 0.650715 -1.492936 27 6 0 -4.354586 -0.611698 -1.454937 28 6 0 -3.619324 -1.699951 -0.989950 29 6 0 -2.306790 -1.520872 -0.568957 30 1 0 -1.728601 -2.373299 -0.227574 31 1 0 -4.065214 -2.687240 -0.964182 32 1 0 -5.374965 -0.748958 -1.792740 33 1 0 -4.336057 1.499749 -1.859408 34 1 0 -2.019999 1.818810 -1.097683 35 6 0 1.142844 -1.396288 -0.464438 36 6 0 1.365591 -1.902634 -1.876133 37 1 0 2.140641 -2.674076 -1.865039 38 1 0 0.481437 -2.354574 -2.350432 39 1 0 1.726756 -1.128726 -2.559147 40 1 0 1.169850 -2.152148 0.314276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828135 0.000000 3 C 2.788834 1.400463 0.000000 4 C 4.093724 2.421179 1.389934 0.000000 5 C 4.626629 2.798919 2.412245 1.392545 0.000000 6 C 4.122667 2.420103 2.781613 2.407172 1.390851 7 C 2.828891 1.396602 2.410651 2.781695 2.412493 8 H 2.975504 2.154608 3.396047 3.863671 3.387841 9 H 4.973936 3.398002 3.864986 3.391289 2.150257 10 H 5.710110 3.882447 3.394231 2.151512 1.083529 11 H 4.932104 3.400004 2.143682 1.083471 2.151430 12 H 2.892885 2.150585 1.082021 2.147433 3.392929 13 C 1.844085 2.952752 3.628606 4.863934 5.457422 14 C 2.823603 4.255605 4.838011 6.126781 6.818732 15 C 4.124850 5.351989 5.822416 7.012151 7.700097 16 C 4.648832 5.472103 5.857729 6.863264 7.455204 17 C 4.130767 4.539276 4.913054 5.771627 6.242228 18 C 2.828889 3.170208 3.692016 4.654511 5.113215 19 H 2.961784 2.659523 3.161209 3.898377 4.180570 20 H 4.974352 5.068517 5.341121 5.979094 6.332789 21 H 5.732245 6.508078 6.832925 7.769722 8.352039 22 H 4.966698 6.327985 6.779874 8.004097 8.739624 23 H 2.954987 4.636467 5.243882 6.603403 7.340010 24 C 1.865226 2.933094 4.250371 5.340870 5.446639 25 C 2.896530 3.872917 5.210111 6.230048 6.203513 26 C 4.181081 5.053318 6.434844 7.366302 7.171399 27 C 4.662976 5.457413 6.836769 7.719803 7.463646 28 C 4.105733 4.842622 6.144842 7.030970 6.856678 29 C 2.786518 3.598264 4.852184 5.835921 5.844107 30 H 2.856852 3.506477 4.565451 5.522501 5.637465 31 H 4.930832 5.559794 6.786001 7.598386 7.383765 32 H 5.746102 6.495601 7.877317 8.708491 8.366975 33 H 5.042768 5.884453 7.249162 8.144656 7.898201 34 H 3.061780 4.001557 5.230636 6.248439 6.285070 35 C 1.692166 2.837002 3.203447 4.532094 5.360559 36 C 2.841978 4.303438 4.704326 6.031674 6.871166 37 H 3.732982 4.954337 5.111675 6.358772 7.304428 38 H 3.210035 4.737554 5.363169 6.660053 7.338933 39 H 3.164177 4.782559 5.172989 6.545529 7.432267 40 H 2.306166 2.789016 2.941583 4.103267 4.925897 6 7 8 9 10 6 C 0.000000 7 C 1.391977 0.000000 8 H 2.141351 1.082038 0.000000 9 H 1.083385 2.145075 2.457727 0.000000 10 H 2.149656 3.394580 4.281025 2.479372 0.000000 11 H 3.390829 3.865151 4.947137 4.289463 2.480967 12 H 3.863626 3.390727 4.291103 4.946996 4.288116 13 C 5.033252 3.852789 3.961979 5.849894 6.492306 14 C 6.420108 5.204606 5.229009 7.231352 7.854735 15 C 7.350674 6.226937 6.250546 8.124517 8.681768 16 C 7.153073 6.196639 6.271512 7.865955 8.350101 17 C 5.947019 5.120255 5.266880 6.625295 7.091656 18 C 4.745542 3.807804 3.996992 5.489939 6.048982 19 H 3.807393 3.050448 3.353793 4.518411 5.071334 20 H 6.096587 5.475273 5.657038 6.685385 7.064334 21 H 8.084659 7.191225 7.258235 8.762119 9.197125 22 H 8.394754 7.237731 7.225540 9.172877 9.729662 23 H 6.922856 5.640205 5.617708 7.746801 8.403672 24 C 4.501464 3.126407 2.593333 5.025510 6.482541 25 C 5.137439 3.833544 3.092367 5.497910 7.195820 26 C 5.970019 4.769035 3.837030 6.124507 8.102781 27 C 6.234098 5.094489 4.134632 6.317248 8.362980 28 C 5.729469 4.592872 3.780843 5.918401 7.767399 29 C 4.863189 3.618380 3.028276 5.275056 6.823656 30 H 4.830171 3.692103 3.361820 5.332988 6.597159 31 H 6.287119 5.270149 4.509446 6.411509 8.237283 32 H 7.091171 6.035933 5.032417 7.057168 9.217894 33 H 6.673646 5.541735 4.592989 6.747090 8.793727 34 H 5.308977 4.060000 3.459131 5.712723 7.266621 35 C 5.154851 4.034764 4.347513 6.089397 6.399189 36 C 6.610017 5.423928 5.569988 7.498821 7.907315 37 H 7.202029 6.127136 6.382744 8.126607 8.289247 38 H 6.903716 5.659814 5.617099 7.691138 8.379965 39 H 7.171951 5.944397 6.062356 8.073708 8.483842 40 H 4.841385 3.903494 4.344445 5.776024 5.903405 11 12 13 14 15 11 H 0.000000 12 H 2.468529 0.000000 13 C 5.588151 3.548694 0.000000 14 C 6.762190 4.542378 1.399947 0.000000 15 C 7.571247 5.496476 2.424016 1.389908 0.000000 16 C 7.389267 5.647048 2.804873 2.412600 1.392700 17 C 6.340162 4.889367 2.424106 2.778762 2.404874 18 C 5.347254 3.784502 1.396992 2.405533 2.778499 19 H 4.652211 3.520458 2.155455 3.392794 3.861010 20 H 6.490085 5.412448 3.401069 3.862287 3.389825 21 H 8.236119 6.598999 3.888311 3.394627 2.151909 22 H 8.526825 6.369726 3.401625 2.143332 1.083497 23 H 7.233019 4.869797 2.159439 1.081521 2.134307 24 C 6.323883 4.624834 2.883376 3.620309 4.826894 25 C 7.236257 5.621813 3.125416 3.686659 4.606634 26 C 8.408355 6.915129 4.499368 4.917918 5.736645 27 C 8.767706 7.347624 5.418013 5.863241 6.838371 28 C 8.040773 6.623511 5.285664 5.823319 6.990682 29 C 6.811723 5.262457 4.177271 4.824893 6.093912 30 H 6.422493 4.906731 4.531542 5.200678 6.549525 31 H 8.578808 7.265687 6.258684 6.780083 7.986278 32 H 9.765461 8.415037 6.457216 6.841129 7.747868 33 H 9.185155 7.734811 5.047037 5.353089 5.946549 34 H 7.209463 5.585261 2.639302 3.153618 3.836029 35 C 5.133543 2.847113 2.973953 3.434040 4.766745 36 C 6.575323 4.234970 3.721842 3.615902 4.882063 37 H 6.760387 4.507283 4.641099 4.513372 5.698177 38 H 7.300826 5.060478 4.231108 4.103620 5.385450 39 H 7.063731 4.619879 3.467878 2.974990 4.095206 40 H 4.650396 2.664311 3.837984 4.468928 5.785845 16 17 18 19 20 16 C 0.000000 17 C 1.390069 0.000000 18 C 2.412574 1.392745 0.000000 19 H 3.386584 2.139838 1.082617 0.000000 20 H 2.149846 1.083551 2.145666 2.454381 0.000000 21 H 1.083439 2.150070 3.395428 4.280114 2.480709 22 H 2.151733 3.389079 3.861970 4.944499 4.288942 23 H 3.384631 3.860120 3.392656 4.298308 4.943668 24 C 5.370910 4.906612 3.721542 3.803374 5.699979 25 C 5.012975 4.614432 3.691755 3.864943 5.333897 26 C 6.149194 5.818727 5.008957 5.130885 6.464043 27 C 7.369777 7.022280 6.072313 6.111416 7.699042 28 C 7.621594 7.223023 6.096008 6.079497 7.963392 29 C 6.736141 6.292955 5.069853 5.059025 7.077301 30 H 7.244485 6.786224 5.492099 5.437920 7.587748 31 H 8.664729 8.268162 7.105795 7.050700 9.011382 32 H 8.267691 7.954306 7.069707 7.099862 8.592607 33 H 6.242611 5.978855 5.384695 5.547365 6.532956 34 H 4.069023 3.679189 2.956210 3.262043 4.370752 35 C 5.555384 5.287784 4.125185 4.372040 6.196484 36 C 5.960288 6.028100 5.056233 5.530381 7.039513 37 H 6.775965 6.865654 5.918551 6.355650 7.855796 38 H 6.512058 6.596275 5.597035 6.049872 7.619433 39 H 5.288463 5.580907 4.818705 5.482070 6.633608 40 H 6.476585 6.065012 4.823086 4.860481 6.888604 21 22 23 24 25 21 H 0.000000 22 H 2.481820 0.000000 23 H 4.276693 2.448184 0.000000 24 C 6.402909 5.576992 3.623729 0.000000 25 C 5.940299 5.320443 3.853148 1.396755 0.000000 26 C 6.987631 6.329864 4.967261 2.421513 1.392829 27 C 8.257333 7.396343 5.732095 2.801429 2.413874 28 C 8.599997 7.583842 5.580009 2.425074 2.784169 29 C 7.770635 6.759422 4.610886 1.399011 2.406514 30 H 8.309032 7.207801 4.900425 2.150384 3.389442 31 H 9.652602 8.545398 6.451194 3.404287 3.867768 32 H 9.104132 8.247475 6.684471 3.884998 3.395780 33 H 6.958115 6.477503 5.487780 3.400089 2.147012 34 H 4.948190 4.603135 3.573374 2.155679 1.082581 35 C 6.601096 5.392235 3.132041 3.080692 4.275635 36 C 6.935625 5.222766 2.880053 3.724906 4.769629 37 H 7.715640 5.965305 3.774020 4.728940 5.836974 38 H 7.488758 5.674314 3.276526 3.514520 4.521019 39 H 6.191246 4.287718 2.097623 4.062562 4.856921 40 H 7.527622 6.448411 4.217156 3.569614 4.893932 26 27 28 29 30 26 C 0.000000 27 C 1.391321 0.000000 28 C 2.408653 1.393240 0.000000 29 C 2.777275 2.409362 1.389982 0.000000 30 H 3.862246 3.391969 2.146962 1.085116 0.000000 31 H 3.392362 2.152313 1.083615 2.146782 2.470002 32 H 2.149853 1.083570 2.152007 3.392226 4.287680 33 H 1.083752 2.149918 3.392306 3.861002 4.945928 34 H 2.141603 3.388996 3.866668 3.393416 4.291361 35 C 5.421558 5.640781 4.800689 3.453465 3.042343 36 C 5.748945 5.879145 5.067127 3.916738 3.537414 37 H 6.792604 6.827120 5.906936 4.773819 4.212219 38 H 5.277287 5.217916 4.369860 3.412173 3.064497 39 H 5.876042 6.202364 5.600826 4.514879 4.350252 40 H 5.960994 6.001874 4.984142 3.642202 2.956946 31 32 33 34 35 31 H 0.000000 32 H 2.481712 0.000000 33 H 4.290182 2.477995 0.000000 34 H 4.950274 4.281628 2.458892 0.000000 35 C 5.388893 6.683207 6.352270 4.554276 0.000000 36 C 5.562454 6.839080 6.639675 5.090908 1.516208 37 H 6.270913 7.758585 7.705093 6.171368 2.142434 38 H 4.764912 6.098071 6.189116 5.024310 2.216471 39 H 6.206431 7.153045 6.645015 4.986183 2.190970 40 H 5.415410 7.017340 6.955305 5.285571 1.085564 36 37 38 39 40 36 C 0.000000 37 H 1.093594 0.000000 38 H 1.100426 1.758023 0.000000 39 H 1.093564 1.743902 1.759854 0.000000 40 H 2.213248 2.442183 2.759630 3.100661 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 -0.038460 0.011441 0.792921 2 6 0 -1.755096 0.050321 0.165441 3 6 0 -2.668168 0.938865 0.746893 4 6 0 -3.983217 0.988193 0.299536 5 6 0 -4.401469 0.160479 -0.739279 6 6 0 -3.497439 -0.716869 -1.328733 7 6 0 -2.180801 -0.771646 -0.880332 8 1 0 -1.490039 -1.462140 -1.346028 9 1 0 -3.814750 -1.364047 -2.137558 10 1 0 -5.426143 0.201665 -1.089112 11 1 0 -4.680316 1.678099 0.759964 12 1 0 -2.343730 1.586243 1.550890 13 6 0 0.852615 1.427523 0.017458 14 6 0 2.075653 1.865826 0.538918 15 6 0 2.742350 2.944946 -0.029289 16 6 0 2.198747 3.605147 -1.128491 17 6 0 0.986730 3.175662 -1.656553 18 6 0 0.319747 2.092415 -1.089591 19 1 0 -0.623326 1.773325 -1.514862 20 1 0 0.554499 3.682169 -2.511370 21 1 0 2.718159 4.447433 -1.569633 22 1 0 3.688429 3.269350 0.387438 23 1 0 2.518471 1.366913 1.390202 24 6 0 0.754231 -1.453462 -0.046584 25 6 0 1.595311 -1.371285 -1.158680 26 6 0 2.182956 -2.518700 -1.686018 27 6 0 1.938922 -3.760017 -1.106921 28 6 0 1.108192 -3.851949 0.007777 29 6 0 0.529480 -2.704616 0.537653 30 1 0 -0.099778 -2.775323 1.418852 31 1 0 0.919349 -4.814555 0.468157 32 1 0 2.399346 -4.650964 -1.517225 33 1 0 2.833185 -2.440383 -2.549492 34 1 0 1.794730 -0.413543 -1.622301 35 6 0 -0.117610 0.075147 2.482034 36 6 0 1.071854 -0.094232 3.406897 37 1 0 0.744915 0.032794 4.442718 38 1 0 1.563810 -1.077071 3.352646 39 1 0 1.851423 0.655934 3.247506 40 1 0 -1.049242 -0.358009 2.832584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2947045 0.2854853 0.2033120 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 1713.3183280947 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.07D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 8.88D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999679 0.005325 -0.000727 0.024749 Ang= 2.90 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. Inv3: Mode=1 IEnd= 26019075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2342. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2087 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2342. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-12 for 2307 2273. Error on total polarization charges = 0.01987 SCF Done: E(RB3LYP) = -1115.11467500 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001260291 0.004365919 0.001734136 2 6 0.000579842 -0.000217318 -0.000401745 3 6 -0.000134515 0.000028853 -0.000177768 4 6 -0.000038018 0.000048851 0.000033192 5 6 -0.000085834 0.000014426 -0.000060518 6 6 -0.000040333 -0.000042855 0.000145708 7 6 -0.000248661 0.000102896 -0.000092919 8 1 0.000027571 -0.000042800 0.000022433 9 1 0.000004848 0.000025550 0.000030268 10 1 0.000022218 0.000006515 -0.000001551 11 1 -0.000019738 -0.000046103 0.000027087 12 1 -0.000033795 -0.000028041 0.000050717 13 6 -0.000233161 -0.001085272 -0.000165034 14 6 -0.000320375 -0.000102468 -0.000392437 15 6 0.000047891 0.000011306 0.000094318 16 6 -0.000008825 0.000040755 -0.000044955 17 6 0.000025471 0.000030537 0.000052178 18 6 0.000351923 0.000118858 0.000443601 19 1 0.000044587 -0.000061006 -0.000044558 20 1 -0.000048022 0.000051989 -0.000039199 21 1 0.000009437 -0.000009761 -0.000000319 22 1 0.000050688 0.000032004 -0.000001657 23 1 -0.000244745 0.000107195 -0.000061282 24 6 0.001197928 -0.002049255 -0.000745621 25 6 0.000003043 0.000400706 0.000657799 26 6 -0.000122733 0.000113708 -0.000045032 27 6 0.000073736 -0.000065729 0.000075789 28 6 -0.000083523 0.000255121 -0.000098179 29 6 0.000051352 0.000028587 -0.000008890 30 1 0.000036778 0.000140579 -0.000052520 31 1 -0.000038645 -0.000016955 -0.000044044 32 1 -0.000002027 -0.000026753 0.000017850 33 1 -0.000044853 -0.000028562 0.000004670 34 1 0.000110566 -0.000041655 -0.000126046 35 6 -0.000669392 -0.001655580 -0.000894957 36 6 0.000809941 0.000016459 -0.000298699 37 1 0.000021942 -0.000120091 -0.000055759 38 1 -0.000114814 -0.000063219 -0.000243030 39 1 0.000023661 -0.000092082 0.000033593 40 1 0.000298875 -0.000145308 0.000673380 ------------------------------------------------------------------- Cartesian Forces: Max 0.004365919 RMS 0.000568188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936531 RMS 0.000268595 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 3 4 5 DE= -5.37D-04 DEPred=-4.22D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.4270D+00 9.5752D-01 Trust test= 1.27D+00 RLast= 3.19D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00300 0.00386 0.00654 0.01036 0.01075 Eigenvalues --- 0.01417 0.01675 0.01740 0.01781 0.02109 Eigenvalues --- 0.02119 0.02160 0.02169 0.02171 0.02183 Eigenvalues --- 0.02194 0.02200 0.02205 0.02210 0.02214 Eigenvalues --- 0.02215 0.02219 0.02224 0.02225 0.02235 Eigenvalues --- 0.02249 0.02317 0.02329 0.02362 0.02374 Eigenvalues --- 0.02384 0.02402 0.02408 0.05397 0.06363 Eigenvalues --- 0.06653 0.07050 0.08162 0.14052 0.15814 Eigenvalues --- 0.15978 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 0.16006 Eigenvalues --- 0.16011 0.16188 0.16409 0.17554 0.20123 Eigenvalues --- 0.21998 0.22000 0.22000 0.22001 0.22010 Eigenvalues --- 0.22051 0.22710 0.23471 0.23494 0.23834 Eigenvalues --- 0.24893 0.24998 0.25120 0.25434 0.25583 Eigenvalues --- 0.27793 0.29587 0.34607 0.34745 0.34972 Eigenvalues --- 0.35027 0.35568 0.35596 0.35639 0.35645 Eigenvalues --- 0.35670 0.35672 0.35677 0.35685 0.35750 Eigenvalues --- 0.35758 0.35779 0.35782 0.35804 0.35853 Eigenvalues --- 0.36018 0.42183 0.42249 0.42506 0.42628 Eigenvalues --- 0.43677 0.44309 0.46070 0.46169 0.46473 Eigenvalues --- 0.46557 0.47131 0.47281 0.47539 0.47729 Eigenvalues --- 0.47949 0.49061 0.49491 0.52490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.70842972D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78101 1.21357 -0.99458 Iteration 1 RMS(Cart)= 0.03027917 RMS(Int)= 0.00110002 Iteration 2 RMS(Cart)= 0.00050147 RMS(Int)= 0.00106896 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00106896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45468 -0.00043 0.00468 -0.00419 0.00049 3.45517 R2 3.48481 -0.00082 0.00926 -0.00699 0.00227 3.48709 R3 3.52477 -0.00096 0.01280 -0.00899 0.00382 3.52858 R4 3.19773 0.00194 0.00338 -0.00782 -0.00443 3.19330 R5 2.64649 -0.00022 0.00049 -0.00054 -0.00005 2.64645 R6 2.63920 0.00027 -0.00056 0.00052 -0.00004 2.63915 R7 2.62659 0.00010 -0.00051 0.00032 -0.00019 2.62640 R8 2.04472 -0.00005 0.00044 -0.00034 0.00010 2.04483 R9 2.63153 0.00003 -0.00006 0.00025 0.00018 2.63171 R10 2.04746 -0.00000 -0.00005 0.00002 -0.00003 2.04743 R11 2.62833 -0.00010 -0.00011 -0.00012 -0.00023 2.62810 R12 2.04757 -0.00000 -0.00001 -0.00001 -0.00003 2.04755 R13 2.63046 0.00007 0.00002 0.00009 0.00011 2.63057 R14 2.04730 0.00001 -0.00006 0.00006 -0.00000 2.04730 R15 2.04476 -0.00004 -0.00014 0.00016 0.00002 2.04478 R16 2.64552 0.00020 -0.00060 0.00044 -0.00015 2.64536 R17 2.63993 0.00030 -0.00195 0.00136 -0.00059 2.63934 R18 2.62655 0.00009 -0.00112 0.00042 -0.00071 2.62584 R19 2.04378 -0.00006 0.00045 -0.00033 0.00012 2.04390 R20 2.63182 0.00004 -0.00142 0.00091 -0.00051 2.63131 R21 2.04751 0.00002 -0.00011 0.00010 -0.00001 2.04751 R22 2.62685 0.00004 -0.00149 0.00082 -0.00066 2.62619 R23 2.04740 -0.00001 0.00008 -0.00009 -0.00002 2.04739 R24 2.63191 0.00006 -0.00126 0.00061 -0.00065 2.63126 R25 2.04762 0.00002 -0.00004 0.00006 0.00003 2.04764 R26 2.04585 -0.00005 -0.00007 0.00005 -0.00001 2.04584 R27 2.63948 0.00015 -0.00078 0.00012 -0.00066 2.63882 R28 2.64375 -0.00028 0.00069 -0.00114 -0.00045 2.64330 R29 2.63207 0.00008 0.00024 -0.00015 0.00009 2.63216 R30 2.04578 0.00001 -0.00068 0.00084 0.00015 2.04594 R31 2.62922 -0.00002 -0.00030 0.00031 0.00002 2.62923 R32 2.04799 -0.00000 0.00005 -0.00002 0.00003 2.04802 R33 2.63284 -0.00009 -0.00024 0.00025 0.00002 2.63286 R34 2.04765 -0.00000 0.00014 -0.00011 0.00003 2.04768 R35 2.62669 0.00012 0.00061 -0.00035 0.00026 2.62694 R36 2.04774 0.00003 -0.00016 0.00014 -0.00002 2.04772 R37 2.05057 -0.00011 0.00046 -0.00039 0.00007 2.05064 R38 2.86522 0.00072 -0.00512 0.00097 -0.00415 2.86107 R39 2.05142 0.00059 -0.00389 0.00116 -0.00273 2.04869 R40 2.06659 0.00010 -0.00106 0.00068 -0.00038 2.06622 R41 2.07950 0.00022 -0.00205 0.00139 -0.00066 2.07884 R42 2.06654 -0.00008 0.00004 -0.00018 -0.00014 2.06639 A1 1.86823 0.00007 -0.00264 0.00579 0.00309 1.87132 A2 1.83515 0.00031 -0.00433 0.00285 -0.00149 1.83366 A3 1.87328 -0.00000 0.00131 -0.00089 0.00042 1.87371 A4 1.78081 0.00023 -0.00290 0.00023 -0.00268 1.77813 A5 1.99703 0.00035 0.00070 0.00242 0.00313 2.00016 A6 2.09291 -0.00088 0.00653 -0.00877 -0.00223 2.09069 A7 2.07510 0.00043 -0.00026 0.00233 0.00205 2.07716 A8 2.13025 -0.00044 0.00140 -0.00339 -0.00199 2.12825 A9 2.07781 0.00002 -0.00112 0.00105 -0.00008 2.07773 A10 2.10104 -0.00008 0.00129 -0.00123 0.00006 2.10110 A11 2.08589 0.00007 -0.00027 0.00065 0.00037 2.08626 A12 2.09626 0.00001 -0.00100 0.00058 -0.00043 2.09582 A13 2.09806 0.00008 -0.00049 0.00052 0.00003 2.09809 A14 2.08812 -0.00001 0.00012 -0.00016 -0.00004 2.08808 A15 2.09699 -0.00007 0.00036 -0.00035 0.00001 2.09700 A16 2.08963 0.00004 -0.00046 0.00039 -0.00007 2.08956 A17 2.09705 -0.00004 0.00038 -0.00029 0.00009 2.09714 A18 2.09650 0.00000 0.00008 -0.00010 -0.00002 2.09648 A19 2.09798 -0.00010 0.00064 -0.00061 0.00002 2.09801 A20 2.09769 0.00002 -0.00015 0.00018 0.00002 2.09771 A21 2.08751 0.00008 -0.00049 0.00044 -0.00005 2.08746 A22 2.10177 0.00004 0.00018 -0.00015 0.00003 2.10180 A23 2.09816 -0.00002 0.00030 -0.00022 0.00009 2.09825 A24 2.08324 -0.00002 -0.00048 0.00035 -0.00012 2.08312 A25 2.10126 0.00021 0.00016 0.00018 0.00033 2.10159 A26 2.11111 -0.00023 0.00136 -0.00171 -0.00036 2.11074 A27 2.07077 0.00003 -0.00154 0.00156 0.00002 2.07079 A28 2.10582 -0.00013 0.00107 -0.00125 -0.00017 2.10565 A29 2.10187 0.00009 0.00045 0.00025 0.00069 2.10257 A30 2.07549 0.00004 -0.00152 0.00099 -0.00053 2.07496 A31 2.09841 0.00009 -0.00012 0.00028 0.00016 2.09858 A32 2.08755 -0.00001 0.00001 -0.00012 -0.00010 2.08744 A33 2.09722 -0.00009 0.00011 -0.00017 -0.00006 2.09716 A34 2.08712 0.00006 -0.00073 0.00061 -0.00012 2.08700 A35 2.09759 -0.00003 0.00045 -0.00035 0.00011 2.09770 A36 2.09847 -0.00002 0.00028 -0.00027 0.00001 2.09848 A37 2.09812 -0.00003 0.00056 -0.00039 0.00017 2.09829 A38 2.09794 -0.00003 -0.00006 0.00005 -0.00001 2.09793 A39 2.08712 0.00006 -0.00049 0.00033 -0.00016 2.08697 A40 2.10610 -0.00002 0.00078 -0.00085 -0.00007 2.10603 A41 2.09819 -0.00005 0.00020 0.00008 0.00028 2.09848 A42 2.07888 0.00007 -0.00096 0.00075 -0.00022 2.07866 A43 2.17494 -0.00085 0.00757 -0.00650 0.00108 2.17603 A44 2.03324 0.00074 -0.00635 0.00464 -0.00171 2.03153 A45 2.07356 0.00011 -0.00148 0.00240 0.00092 2.07449 A46 2.10254 0.00001 0.00005 -0.00061 -0.00057 2.10198 A47 2.09896 -0.00007 0.00096 -0.00057 0.00039 2.09935 A48 2.08167 0.00006 -0.00100 0.00118 0.00018 2.08186 A49 2.09832 -0.00014 0.00116 -0.00112 0.00003 2.09836 A50 2.08893 0.00012 -0.00030 0.00046 0.00015 2.08908 A51 2.09593 0.00002 -0.00086 0.00067 -0.00019 2.09574 A52 2.09031 0.00005 -0.00045 0.00072 0.00028 2.09059 A53 2.09607 0.00001 -0.00048 0.00003 -0.00045 2.09562 A54 2.09678 -0.00006 0.00092 -0.00075 0.00017 2.09695 A55 2.09299 0.00011 -0.00111 0.00076 -0.00035 2.09264 A56 2.09722 -0.00010 0.00002 -0.00009 -0.00007 2.09715 A57 2.09294 -0.00001 0.00107 -0.00065 0.00042 2.09336 A58 2.10844 -0.00015 0.00179 -0.00208 -0.00030 2.10814 A59 2.08353 -0.00003 -0.00112 0.00042 -0.00071 2.08283 A60 2.09119 0.00018 -0.00066 0.00166 0.00100 2.09219 A61 2.17485 0.00111 0.02693 -0.00302 0.01579 2.19064 A62 1.92565 -0.00065 0.02841 -0.00939 0.01040 1.93605 A63 2.01718 -0.00013 0.01498 0.00159 0.00695 2.02413 A64 1.90737 0.00005 0.00294 -0.00265 0.00028 1.90765 A65 2.00470 0.00020 -0.00615 0.00406 -0.00210 2.00261 A66 1.97546 -0.00001 0.00142 -0.00031 0.00110 1.97655 A67 1.85885 -0.00011 0.00079 -0.00064 0.00014 1.85899 A68 1.84574 -0.00005 0.00014 0.00036 0.00049 1.84623 A69 1.86168 -0.00010 0.00130 -0.00106 0.00024 1.86192 D1 -1.40374 -0.00005 -0.02050 0.00558 -0.01492 -1.41866 D2 1.73045 -0.00004 -0.02087 0.00329 -0.01760 1.71285 D3 2.99465 -0.00046 -0.01444 0.00193 -0.01250 2.98215 D4 -0.15435 -0.00046 -0.01482 -0.00036 -0.01518 -0.16953 D5 0.74781 0.00042 -0.02045 0.01129 -0.00915 0.73866 D6 -2.40119 0.00042 -0.02082 0.00899 -0.01183 -2.41302 D7 2.86461 0.00038 -0.00410 0.03127 0.02717 2.89178 D8 -0.26604 0.00036 0.00074 0.02789 0.02864 -0.23740 D9 -1.49580 0.00084 -0.01098 0.03646 0.02548 -1.47031 D10 1.65674 0.00082 -0.00613 0.03308 0.02696 1.68370 D11 0.79159 0.00012 -0.00434 0.02696 0.02262 0.81420 D12 -2.33906 0.00010 0.00051 0.02359 0.02409 -2.31497 D13 1.75113 -0.00011 -0.02053 -0.01061 -0.03111 1.72002 D14 -1.44888 0.00006 -0.02520 0.00038 -0.02479 -1.47366 D15 -0.19667 -0.00038 -0.01498 -0.01795 -0.03297 -0.22964 D16 2.88651 -0.00022 -0.01964 -0.00697 -0.02665 2.85986 D17 -2.42398 -0.00044 -0.01804 -0.01520 -0.03324 -2.45723 D18 0.65920 -0.00027 -0.02271 -0.00422 -0.02692 0.63228 D19 3.01311 0.00013 0.02711 0.00505 0.03349 3.04660 D20 0.48942 -0.00029 -0.04913 0.02279 -0.02767 0.46175 D21 -1.19991 0.00044 0.02509 0.01314 0.03956 -1.16035 D22 2.55959 0.00001 -0.05115 0.03089 -0.02161 2.53798 D23 0.92409 0.00033 0.02732 0.00800 0.03666 0.96075 D24 -1.59960 -0.00010 -0.04893 0.02575 -0.02450 -1.62410 D25 -3.13454 -0.00000 -0.00351 0.00088 -0.00263 -3.13718 D26 0.00356 -0.00002 -0.00143 -0.00038 -0.00181 0.00174 D27 0.01423 -0.00000 -0.00315 0.00313 -0.00003 0.01421 D28 -3.13086 -0.00002 -0.00107 0.00186 0.00080 -3.13006 D29 3.13821 0.00000 0.00405 -0.00087 0.00317 3.14138 D30 0.00295 0.00002 0.00221 0.00188 0.00409 0.00704 D31 -0.01080 0.00000 0.00366 -0.00316 0.00050 -0.01030 D32 3.13712 0.00002 0.00183 -0.00041 0.00142 3.13854 D33 -0.00881 -0.00001 0.00146 -0.00193 -0.00047 -0.00927 D34 3.13842 -0.00003 0.00192 -0.00225 -0.00032 3.13810 D35 3.13630 0.00001 -0.00064 -0.00066 -0.00130 3.13501 D36 0.00035 -0.00000 -0.00018 -0.00097 -0.00115 -0.00081 D37 -0.00023 0.00001 -0.00024 0.00072 0.00049 0.00026 D38 -3.13864 0.00000 -0.00107 0.00121 0.00014 -3.13849 D39 3.13570 0.00003 -0.00070 0.00104 0.00034 3.13604 D40 -0.00271 0.00002 -0.00153 0.00153 -0.00000 -0.00271 D41 0.00366 -0.00001 0.00073 -0.00075 -0.00001 0.00365 D42 -3.14140 0.00000 -0.00121 0.00069 -0.00053 3.14126 D43 -3.14111 0.00000 0.00156 -0.00123 0.00033 -3.14078 D44 -0.00299 0.00001 -0.00038 0.00020 -0.00019 -0.00317 D45 0.00193 -0.00000 -0.00247 0.00199 -0.00048 0.00145 D46 3.13725 -0.00002 -0.00065 -0.00074 -0.00139 3.13585 D47 -3.13621 -0.00001 -0.00053 0.00056 0.00003 -3.13618 D48 -0.00090 -0.00002 0.00129 -0.00217 -0.00088 -0.00178 D49 -3.12514 0.00005 0.00187 0.00122 0.00309 -3.12205 D50 0.01956 0.00012 0.00223 0.00302 0.00525 0.02481 D51 0.00576 0.00007 -0.00286 0.00450 0.00165 0.00740 D52 -3.13272 0.00014 -0.00250 0.00630 0.00380 -3.12892 D53 3.12241 -0.00001 -0.00233 -0.00034 -0.00267 3.11974 D54 -0.01321 0.00001 -0.00520 0.00278 -0.00243 -0.01564 D55 -0.00843 -0.00003 0.00243 -0.00365 -0.00122 -0.00965 D56 3.13914 -0.00001 -0.00045 -0.00053 -0.00098 3.13816 D57 0.00004 -0.00006 0.00190 -0.00277 -0.00088 -0.00084 D58 -3.14061 -0.00002 0.00161 -0.00141 0.00019 -3.14042 D59 3.13856 -0.00013 0.00154 -0.00454 -0.00300 3.13556 D60 -0.00208 -0.00009 0.00125 -0.00318 -0.00193 -0.00401 D61 -0.00327 0.00001 -0.00046 0.00011 -0.00034 -0.00361 D62 3.13955 0.00002 -0.00060 0.00105 0.00045 3.13999 D63 3.13738 -0.00003 -0.00016 -0.00126 -0.00142 3.13596 D64 -0.00300 -0.00001 -0.00031 -0.00032 -0.00063 -0.00363 D65 0.00061 0.00003 0.00003 0.00074 0.00077 0.00138 D66 3.14124 0.00004 -0.00050 0.00127 0.00076 -3.14119 D67 3.14098 0.00001 0.00018 -0.00020 -0.00002 3.14096 D68 -0.00158 0.00002 -0.00036 0.00033 -0.00003 -0.00161 D69 0.00532 -0.00002 -0.00103 0.00106 0.00003 0.00535 D70 3.14101 -0.00004 0.00182 -0.00202 -0.00021 3.14080 D71 -3.13531 -0.00003 -0.00050 0.00053 0.00003 -3.13528 D72 0.00038 -0.00004 0.00235 -0.00255 -0.00021 0.00017 D73 3.09788 0.00016 -0.00462 0.01029 0.00571 3.10359 D74 -0.04728 0.00020 -0.00436 0.01085 0.00652 -0.04076 D75 0.01595 -0.00002 0.00031 -0.00099 -0.00068 0.01527 D76 -3.12921 0.00002 0.00056 -0.00043 0.00013 -3.12908 D77 -3.10992 -0.00008 0.00188 -0.00684 -0.00492 -3.11484 D78 0.02483 -0.00010 0.00273 -0.00838 -0.00561 0.01922 D79 -0.02319 0.00004 -0.00211 0.00315 0.00103 -0.02216 D80 3.11156 0.00002 -0.00126 0.00162 0.00034 3.11190 D81 -0.00209 0.00001 0.00115 -0.00114 0.00001 -0.00207 D82 3.14117 0.00001 0.00070 -0.00015 0.00056 -3.14146 D83 -3.14014 -0.00003 0.00089 -0.00170 -0.00079 -3.14093 D84 0.00311 -0.00003 0.00045 -0.00070 -0.00025 0.00286 D85 -0.00494 -0.00001 -0.00086 0.00120 0.00033 -0.00461 D86 -3.13866 0.00000 -0.00027 0.00070 0.00043 -3.13823 D87 3.13498 -0.00000 -0.00041 0.00020 -0.00021 3.13477 D88 0.00126 0.00000 0.00018 -0.00030 -0.00012 0.00115 D89 -0.00218 0.00002 -0.00091 0.00092 0.00001 -0.00217 D90 -3.13402 0.00001 0.00078 -0.00083 -0.00005 -3.13407 D91 3.13153 0.00002 -0.00151 0.00142 -0.00009 3.13145 D92 -0.00031 0.00001 0.00018 -0.00033 -0.00015 -0.00045 D93 0.01645 -0.00004 0.00243 -0.00315 -0.00071 0.01574 D94 -3.11827 -0.00001 0.00158 -0.00160 -0.00001 -3.11828 D95 -3.13487 -0.00003 0.00074 -0.00140 -0.00065 -3.13552 D96 0.01360 -0.00000 -0.00011 0.00015 0.00005 0.01364 D97 3.10162 -0.00012 -0.03717 0.01753 -0.01975 3.08187 D98 -1.09427 -0.00010 -0.03811 0.01746 -0.02076 -1.11503 D99 1.04972 -0.00009 -0.04013 0.01903 -0.02122 1.02850 D100 -0.68628 0.00019 0.04975 -0.00450 0.04538 -0.64091 D101 1.40101 0.00022 0.04882 -0.00457 0.04436 1.44538 D102 -2.73818 0.00023 0.04679 -0.00299 0.04390 -2.69428 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.114124 0.001800 NO RMS Displacement 0.030324 0.001200 NO Predicted change in Energy=-1.513835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.065314 -0.161780 -0.044994 2 6 0 0.003977 -0.084141 1.780723 3 6 0 1.196294 -0.200960 2.505954 4 6 0 1.182064 -0.151172 3.894822 5 6 0 -0.018729 0.026653 4.577409 6 6 0 -1.205391 0.154126 3.863466 7 6 0 -1.195161 0.100036 2.472519 8 1 0 -2.127158 0.195424 1.931119 9 1 0 -2.143867 0.292438 4.386777 10 1 0 -0.028428 0.068217 5.660084 11 1 0 2.111242 -0.246084 4.443904 12 1 0 2.131272 -0.333094 1.977518 13 6 0 0.558412 1.511532 -0.646628 14 6 0 0.979239 1.693426 -1.969293 15 6 0 1.373657 2.946893 -2.421027 16 6 0 1.353715 4.040896 -1.559854 17 6 0 0.932592 3.872249 -0.246260 18 6 0 0.534659 2.617095 0.206527 19 1 0 0.210643 2.506256 1.233548 20 1 0 0.912687 4.716676 0.432460 21 1 0 1.662828 5.017571 -1.912523 22 1 0 1.695287 3.068715 -3.448486 23 1 0 0.997950 0.859989 -2.658392 24 6 0 -1.719153 -0.254643 -0.586900 25 6 0 -2.472492 0.834286 -1.030363 26 6 0 -3.786387 0.656311 -1.457109 27 6 0 -4.360326 -0.611087 -1.447632 28 6 0 -3.614485 -1.705299 -1.014547 29 6 0 -2.300740 -1.526739 -0.596672 30 1 0 -1.713243 -2.382382 -0.280006 31 1 0 -4.053138 -2.696143 -1.011236 32 1 0 -5.381652 -0.747124 -1.783112 33 1 0 -4.360117 1.509826 -1.799016 34 1 0 -2.041350 1.827312 -1.043561 35 6 0 1.134658 -1.402275 -0.461126 36 6 0 1.403220 -1.897403 -1.866457 37 1 0 2.183234 -2.663054 -1.836970 38 1 0 0.536429 -2.353243 -2.367505 39 1 0 1.777554 -1.117102 -2.534830 40 1 0 1.185616 -2.148955 0.323212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828396 0.000000 3 C 2.790697 1.400439 0.000000 4 C 4.095045 2.421115 1.389832 0.000000 5 C 4.627005 2.798972 2.412263 1.392642 0.000000 6 C 4.121959 2.420157 2.781549 2.407100 1.390730 7 C 2.827581 1.396579 2.410554 2.781591 2.412455 8 H 2.973138 2.154649 3.396011 3.863575 3.387744 9 H 4.972664 3.398023 3.864920 3.391257 2.150161 10 H 5.710481 3.882487 3.394250 2.151644 1.083516 11 H 4.933877 3.399901 2.143552 1.083454 2.151508 12 H 2.896219 2.150835 1.082076 2.147125 3.392839 13 C 1.845287 2.957297 3.643940 4.876299 5.461549 14 C 2.824885 4.263039 4.864530 6.150734 6.828864 15 C 4.125668 5.358907 5.849408 7.037375 7.710035 16 C 4.649437 5.476968 5.877832 6.881597 7.460813 17 C 4.131110 4.541366 4.922931 5.779162 6.241906 18 C 2.829433 3.171181 3.696831 4.656818 5.110893 19 H 2.962128 2.655611 3.149530 3.884322 4.169226 20 H 4.974469 5.068670 5.344432 5.979670 6.328068 21 H 5.732834 6.513011 6.853733 7.789242 8.357997 22 H 4.967561 6.336060 6.811397 8.034627 8.752541 23 H 2.956970 4.645977 5.275929 6.633321 7.354243 24 C 1.867246 2.933238 4.250701 5.339812 5.444323 25 C 2.898889 3.857280 5.199737 6.211630 6.174166 26 C 4.183174 5.039711 6.424009 7.347156 7.141927 27 C 4.664286 5.454089 6.831916 7.711772 7.453677 28 C 4.106507 4.851283 6.148216 7.037336 6.870159 29 C 2.786695 3.611760 4.859344 5.847702 5.864445 30 H 2.854745 3.532330 4.581002 5.548899 5.680607 31 H 4.931356 5.574744 6.793608 7.612728 7.411007 32 H 5.747444 6.491953 7.871706 8.699222 8.355590 33 H 5.045324 5.865200 7.234173 8.117541 7.855332 34 H 3.064581 3.976631 5.214910 6.220323 6.239284 35 C 1.689819 2.835807 3.201644 4.532305 5.362739 36 C 2.849580 4.306707 4.694541 6.024165 6.873670 37 H 3.735390 4.948500 5.088905 6.337612 7.295712 38 H 3.227772 4.758164 5.368272 6.669535 7.362332 39 H 3.169178 4.778763 5.156228 6.529016 7.424200 40 H 2.310739 2.789994 2.925605 4.092377 4.927668 6 7 8 9 10 6 C 0.000000 7 C 1.392036 0.000000 8 H 2.141338 1.082050 0.000000 9 H 1.083384 2.145098 2.457631 0.000000 10 H 2.149525 3.394532 4.280891 2.479247 0.000000 11 H 3.390742 3.865030 4.947025 4.289432 2.481142 12 H 3.863612 3.390837 4.291353 4.946982 4.287965 13 C 5.029364 3.846611 3.948317 5.841547 6.496318 14 C 6.415850 5.195825 5.206432 7.219154 7.865373 15 C 7.344786 6.216928 6.226352 8.109580 8.692351 16 C 7.146216 6.187663 6.252281 7.851524 8.355836 17 C 5.940140 5.113578 5.255672 6.613975 7.090777 18 C 4.739957 3.802970 3.990486 5.482063 6.046083 19 H 3.801859 3.049791 3.360337 4.515258 5.059190 20 H 6.088918 5.469756 5.650519 6.674805 7.058464 21 H 8.077241 7.181841 7.238141 8.746370 9.203305 22 H 8.388885 7.226758 7.197710 9.156318 9.743727 23 H 6.920085 5.631474 5.592097 7.734825 8.418871 24 C 4.498533 3.124165 2.590259 5.021667 6.479783 25 C 5.100757 3.800115 3.049225 5.454081 7.163964 26 C 5.934834 4.739818 3.800730 6.081224 8.069854 27 C 6.224703 5.088374 4.129583 6.306297 8.351432 28 C 5.749452 4.612157 3.808127 5.943734 7.781764 29 C 4.890596 3.645358 3.063609 5.307427 6.845018 30 H 4.884684 3.742619 3.421327 5.396198 6.642943 31 H 6.324272 5.303131 4.552802 6.458752 8.267193 32 H 7.080766 6.029492 5.027487 7.044960 9.204506 33 H 6.622229 5.500042 4.541768 6.682651 8.745280 34 H 5.251409 4.007784 3.393986 5.644016 7.217002 35 C 5.157549 4.036244 4.349129 6.092860 6.401900 36 C 6.621604 5.437651 5.591518 7.515329 7.909620 37 H 7.205154 6.133507 6.399130 8.135955 8.279921 38 H 6.938720 5.695859 5.662911 7.733300 8.403851 39 H 7.173017 5.949117 6.075705 8.079170 8.474854 40 H 4.853297 3.917343 4.365312 5.792963 5.905248 11 12 13 14 15 11 H 0.000000 12 H 2.468002 0.000000 13 C 5.604821 3.572489 0.000000 14 C 6.795015 4.583806 1.399866 0.000000 15 C 7.606997 5.538906 2.423504 1.389535 0.000000 16 C 7.416007 5.678854 2.804312 2.412154 1.392429 17 C 6.351970 4.905806 2.423487 2.778181 2.404253 18 C 5.351521 3.793309 1.396677 2.405205 2.777899 19 H 4.636166 3.507736 2.155337 3.392584 3.860399 20 H 6.492858 5.419625 3.400425 3.861722 3.389250 21 H 8.265065 6.631853 3.887741 3.394179 2.151721 22 H 8.570340 6.419027 3.401133 2.142931 1.083494 23 H 7.273612 4.919301 2.159837 1.081584 2.133697 24 C 6.323053 4.626896 2.882750 3.603791 4.814491 25 C 7.221178 5.621811 3.129264 3.678880 4.603250 26 C 8.391562 6.913340 4.501729 4.903992 5.727299 27 C 8.759260 7.345051 5.416744 5.838996 6.818012 28 C 8.044125 6.621867 5.281708 5.793546 6.964383 29 C 6.820049 5.262506 4.172330 4.797063 6.069830 30 H 6.442498 4.906759 4.522985 5.168691 6.520283 31 H 8.588419 7.263854 6.253309 6.746185 7.954965 32 H 9.755523 8.411764 6.455810 6.815562 7.725729 33 H 9.161646 7.732832 5.051725 5.345225 5.943754 34 H 7.187160 5.586148 2.648780 3.162098 3.848784 35 C 5.133208 2.843127 2.976028 3.447040 4.776357 36 C 6.561159 4.213462 3.717866 3.617235 4.876025 37 H 6.730253 4.470093 4.635098 4.521729 5.698074 38 H 7.301743 5.050123 4.230649 4.090254 5.366120 39 H 7.040792 4.593589 3.458516 2.975938 4.085602 40 H 4.632258 2.632175 3.838377 4.479069 5.790843 16 17 18 19 20 16 C 0.000000 17 C 1.389718 0.000000 18 C 2.412087 1.392401 0.000000 19 H 3.385975 2.139388 1.082610 0.000000 20 H 2.149535 1.083566 2.145272 2.453684 0.000000 21 H 1.083430 2.149754 3.394912 4.279405 2.480363 22 H 2.151450 3.388454 3.861365 4.943882 4.288354 23 H 3.384010 3.859581 3.392612 4.298516 4.943144 24 C 5.370364 4.917217 3.735783 3.828930 5.716616 25 C 5.020215 4.630187 3.708269 3.888442 5.354646 26 C 6.155210 5.837566 5.028299 5.161219 6.491404 27 C 7.369112 7.039786 6.092478 6.148196 7.728162 28 C 7.615716 7.237073 6.114696 6.117412 7.989423 29 C 6.729139 6.302879 5.084876 5.091345 7.096862 30 H 7.232063 6.791317 5.503139 5.467262 7.602614 31 H 8.655792 8.281695 7.124699 7.091110 9.038450 32 H 8.266810 7.973092 7.090794 7.138520 8.624417 33 H 6.253909 6.000405 5.404357 5.575048 6.562456 34 H 4.085704 3.696185 2.970235 3.273784 4.387869 35 C 5.557274 5.282764 4.118384 4.359167 6.187837 36 C 5.946415 6.011274 5.043050 5.515839 7.019380 37 H 6.760758 6.841393 5.896919 6.327793 7.824642 38 H 6.496558 6.588883 5.597312 6.057099 7.613483 39 H 5.266419 5.553840 4.796254 5.457527 6.601953 40 H 6.472128 6.053364 4.811714 4.842548 6.871922 21 22 23 24 25 21 H 0.000000 22 H 2.481587 0.000000 23 H 4.275964 2.447243 0.000000 24 C 6.402446 5.558038 3.593902 0.000000 25 C 5.948020 5.311343 3.833419 1.396404 0.000000 26 C 6.994421 6.311420 4.937048 2.420859 1.392878 27 C 8.256894 7.363071 5.686926 2.800662 2.413947 28 C 8.593798 7.543802 5.527883 2.424782 2.784582 29 C 7.763331 6.724527 4.563826 1.398773 2.406663 30 H 8.295918 7.167412 4.849769 2.149765 3.389166 31 H 9.642923 8.498127 6.393175 3.404184 3.868171 32 H 9.103469 8.210795 6.636885 3.884245 3.395689 33 H 6.970869 6.466745 5.465317 3.399598 2.147163 34 H 4.965257 4.613805 3.575015 2.155664 1.082662 35 C 6.603024 5.406327 3.156660 3.078493 4.282261 36 C 6.919999 5.220196 2.897347 3.753018 4.814803 37 H 7.698606 5.973965 3.806766 4.753078 5.878587 38 H 7.470252 5.648813 3.259214 3.558416 4.582782 39 H 6.167223 4.285161 2.128836 4.094537 4.912660 40 H 7.522322 6.458293 4.240156 3.585304 4.910564 26 27 28 29 30 26 C 0.000000 27 C 1.391329 0.000000 28 C 2.408862 1.393249 0.000000 29 C 2.777266 2.409242 1.390119 0.000000 30 H 3.862273 3.392327 2.147723 1.085152 0.000000 31 H 3.392479 2.152270 1.083605 2.147154 2.471488 32 H 2.149600 1.083586 2.152132 3.392265 4.288429 33 H 1.083768 2.149824 3.392402 3.861009 4.945969 34 H 2.141826 3.389206 3.867162 3.393619 4.290943 35 C 5.426458 5.638619 4.790872 3.440323 3.017276 36 C 5.798366 5.920177 5.093135 3.933073 3.530492 37 H 6.840969 6.868794 5.933567 4.789109 4.205407 38 H 5.345370 5.278209 4.413662 3.445067 3.069125 39 H 5.938343 6.253929 5.633056 4.533954 4.344057 40 H 5.979956 6.021495 5.002739 3.658964 2.970142 31 32 33 34 35 31 H 0.000000 32 H 2.481817 0.000000 33 H 4.290106 2.477420 0.000000 34 H 4.950756 4.281621 2.459306 0.000000 35 C 5.374937 6.681255 6.361040 4.566890 0.000000 36 C 5.580434 6.882193 6.695507 5.139623 1.514012 37 H 6.290888 7.803921 7.760787 6.216108 2.140566 38 H 4.798039 6.159936 6.262798 5.086729 2.212803 39 H 6.229902 7.208065 6.716634 5.047523 2.189722 40 H 5.433665 7.037808 6.974645 5.300196 1.084119 36 37 38 39 40 36 C 0.000000 37 H 1.093395 0.000000 38 H 1.100075 1.757674 0.000000 39 H 1.093489 1.744004 1.759668 0.000000 40 H 2.214786 2.434322 2.775452 3.095725 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 -0.038577 0.014080 0.794400 2 6 0 -1.755232 0.065126 0.167087 3 6 0 -2.666864 0.951355 0.754245 4 6 0 -3.980203 1.009977 0.303316 5 6 0 -4.398181 0.194349 -0.745253 6 6 0 -3.495617 -0.680542 -1.340294 7 6 0 -2.180713 -0.745022 -0.887929 8 1 0 -1.491487 -1.434529 -1.357375 9 1 0 -3.812734 -1.318690 -2.156337 10 1 0 -5.421523 0.242840 -1.097995 11 1 0 -4.676209 1.697776 0.768483 12 1 0 -2.342768 1.590419 1.565077 13 6 0 0.870400 1.417158 0.013237 14 6 0 2.112891 1.823135 0.514259 15 6 0 2.790827 2.893839 -0.055656 16 6 0 2.240099 3.577215 -1.136654 17 6 0 1.009590 3.178921 -1.645108 18 6 0 0.330790 2.104440 -1.076336 19 1 0 -0.626928 1.810119 -1.486453 20 1 0 0.571825 3.703242 -2.486276 21 1 0 2.768706 4.412874 -1.579450 22 1 0 3.752048 3.193046 0.344954 23 1 0 2.563476 1.304361 1.349525 24 6 0 0.740241 -1.462106 -0.042813 25 6 0 1.552146 -1.395476 -1.176972 26 6 0 2.125117 -2.550772 -1.703380 27 6 0 1.895110 -3.783732 -1.101133 28 6 0 1.093018 -3.859809 0.035530 29 6 0 0.528697 -2.704520 0.563999 30 1 0 -0.078168 -2.761271 1.461802 31 1 0 0.915521 -4.815940 0.513555 32 1 0 2.344658 -4.680455 -1.510953 33 1 0 2.753401 -2.485215 -2.584014 34 1 0 1.740827 -0.444186 -1.658225 35 6 0 -0.116192 0.078325 2.481213 36 6 0 1.062783 -0.055404 3.421620 37 1 0 0.722054 0.086702 4.450806 38 1 0 1.567301 -1.032498 3.391388 39 1 0 1.834495 0.701540 3.256653 40 1 0 -1.058083 -0.320083 2.840972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2944750 0.2849752 0.2034923 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 1712.9655626941 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.08D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 8.93D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 0.001629 -0.000729 0.004835 Ang= 0.59 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. Inv3: Mode=1 IEnd= 25895532. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2267 2119. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-12 for 2301 2267. Error on total polarization charges = 0.01988 SCF Done: E(RB3LYP) = -1115.11484244 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001460773 0.003868546 0.001073430 2 6 0.000505387 -0.000099726 -0.000516232 3 6 -0.000082280 0.000069951 -0.000260037 4 6 -0.000114871 0.000055743 0.000129978 5 6 0.000013487 -0.000003110 -0.000060367 6 6 -0.000118968 -0.000063121 0.000073187 7 6 -0.000264588 0.000028147 0.000034430 8 1 0.000046692 -0.000012481 0.000027519 9 1 0.000004150 0.000026603 0.000034568 10 1 0.000034502 0.000010331 0.000007807 11 1 -0.000011179 -0.000040285 0.000036918 12 1 -0.000090841 -0.000031900 0.000008599 13 6 -0.000391694 -0.001595524 0.000117900 14 6 -0.000503063 -0.000389035 -0.000488084 15 6 0.000152532 0.000115972 -0.000194228 16 6 0.000069331 0.000285007 -0.000174753 17 6 0.000044828 0.000302767 0.000259782 18 6 0.000459049 0.000080196 0.000724082 19 1 0.000046429 -0.000088962 -0.000061823 20 1 -0.000068827 0.000070172 -0.000046177 21 1 0.000013461 -0.000004775 -0.000013781 22 1 0.000071266 0.000036207 -0.000014937 23 1 -0.000274981 -0.000056194 -0.000063868 24 6 0.001740657 -0.002292258 -0.000520792 25 6 -0.000147725 0.000443776 0.000526755 26 6 -0.000068003 0.000232206 -0.000054008 27 6 0.000039531 -0.000141387 0.000080476 28 6 -0.000100833 0.000348397 -0.000118194 29 6 -0.000074040 0.000089208 -0.000044428 30 1 0.000052007 0.000178253 -0.000040527 31 1 -0.000035394 -0.000035379 -0.000041187 32 1 -0.000003537 -0.000053031 0.000026321 33 1 -0.000048403 -0.000024362 0.000014505 34 1 0.000119411 -0.000026792 -0.000112631 35 6 0.000275182 -0.000792758 -0.000226201 36 6 0.000261638 0.000148906 -0.000545795 37 1 0.000065740 -0.000178412 -0.000040209 38 1 -0.000179496 -0.000186624 -0.000507925 39 1 0.000092701 0.000120008 -0.000047557 40 1 -0.000068490 -0.000394279 0.001017480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003868546 RMS 0.000545308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001312514 RMS 0.000283504 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 4 5 6 DE= -1.67D-04 DEPred=-1.51D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.6104D+00 4.6734D-01 Trust test= 1.11D+00 RLast= 1.56D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00354 0.00693 0.01030 0.01075 Eigenvalues --- 0.01600 0.01684 0.01750 0.01804 0.02109 Eigenvalues --- 0.02120 0.02162 0.02168 0.02171 0.02183 Eigenvalues --- 0.02195 0.02200 0.02205 0.02210 0.02214 Eigenvalues --- 0.02216 0.02220 0.02224 0.02225 0.02235 Eigenvalues --- 0.02249 0.02317 0.02328 0.02362 0.02375 Eigenvalues --- 0.02384 0.02403 0.02411 0.05499 0.06373 Eigenvalues --- 0.06656 0.07062 0.08161 0.14462 0.15824 Eigenvalues --- 0.15986 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 0.16003 0.16011 Eigenvalues --- 0.16080 0.16198 0.16642 0.17734 0.20894 Eigenvalues --- 0.21998 0.22000 0.22000 0.22001 0.22011 Eigenvalues --- 0.22109 0.23377 0.23487 0.23703 0.23894 Eigenvalues --- 0.24889 0.25123 0.25414 0.25549 0.26302 Eigenvalues --- 0.29200 0.30302 0.34670 0.34810 0.34971 Eigenvalues --- 0.35551 0.35574 0.35638 0.35644 0.35656 Eigenvalues --- 0.35671 0.35672 0.35685 0.35725 0.35750 Eigenvalues --- 0.35773 0.35780 0.35790 0.35835 0.35869 Eigenvalues --- 0.36268 0.42184 0.42248 0.42506 0.42666 Eigenvalues --- 0.43676 0.44319 0.46070 0.46186 0.46473 Eigenvalues --- 0.46566 0.47149 0.47357 0.47544 0.47734 Eigenvalues --- 0.47950 0.49214 0.49497 0.54105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-6.70241646D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.95630 1.94351 1.24594 -1.23315 Iteration 1 RMS(Cart)= 0.02214320 RMS(Int)= 0.00156177 Iteration 2 RMS(Cart)= 0.00026100 RMS(Int)= 0.00155314 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00155314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45517 -0.00048 0.00532 -0.00509 0.00023 3.45540 R2 3.48709 -0.00124 0.00907 -0.00674 0.00233 3.48942 R3 3.52858 -0.00126 0.01145 -0.01007 0.00138 3.52996 R4 3.19330 0.00131 0.00641 -0.00558 0.00082 3.19412 R5 2.64645 -0.00027 0.00082 -0.00067 0.00016 2.64660 R6 2.63915 0.00033 -0.00083 0.00059 -0.00025 2.63891 R7 2.62640 0.00018 -0.00049 0.00032 -0.00016 2.62624 R8 2.04483 -0.00008 0.00046 -0.00041 0.00005 2.04488 R9 2.63171 -0.00002 -0.00028 0.00044 0.00015 2.63187 R10 2.04743 0.00001 -0.00003 0.00000 -0.00003 2.04740 R11 2.62810 -0.00003 0.00020 -0.00033 -0.00014 2.62796 R12 2.04755 0.00001 0.00001 -0.00003 -0.00002 2.04753 R13 2.63057 0.00004 -0.00018 0.00027 0.00009 2.63066 R14 2.04730 0.00002 -0.00009 0.00009 -0.00000 2.04730 R15 2.04478 -0.00005 -0.00013 0.00024 0.00010 2.04488 R16 2.64536 0.00035 -0.00079 0.00049 -0.00030 2.64506 R17 2.63934 0.00059 -0.00194 0.00140 -0.00054 2.63879 R18 2.62584 0.00044 -0.00078 0.00026 -0.00052 2.62532 R19 2.04390 0.00008 0.00043 -0.00104 -0.00061 2.04329 R20 2.63131 0.00034 -0.00123 0.00080 -0.00044 2.63087 R21 2.04751 0.00004 -0.00016 0.00012 -0.00004 2.04747 R22 2.62619 0.00040 -0.00113 0.00048 -0.00066 2.62553 R23 2.04739 0.00000 0.00009 -0.00010 -0.00001 2.04738 R24 2.63126 0.00042 -0.00098 0.00042 -0.00055 2.63070 R25 2.04764 0.00003 -0.00011 0.00011 -0.00000 2.04764 R26 2.04584 -0.00006 -0.00002 0.00014 0.00012 2.04596 R27 2.63882 0.00036 -0.00034 -0.00021 -0.00055 2.63827 R28 2.64330 -0.00034 0.00154 -0.00126 0.00027 2.64357 R29 2.63216 0.00005 0.00006 0.00004 0.00010 2.63226 R30 2.04594 0.00002 -0.00095 0.00094 -0.00001 2.04593 R31 2.62923 0.00004 -0.00035 0.00018 -0.00016 2.62907 R32 2.04802 0.00000 0.00002 -0.00001 0.00000 2.04803 R33 2.63286 -0.00012 -0.00022 0.00041 0.00020 2.63306 R34 2.04768 0.00000 0.00012 -0.00014 -0.00001 2.04767 R35 2.62694 0.00014 0.00029 -0.00043 -0.00014 2.62680 R36 2.04772 0.00005 -0.00021 0.00016 -0.00005 2.04767 R37 2.05064 -0.00012 0.00056 -0.00048 0.00008 2.05072 R38 2.86107 0.00113 -0.00233 0.00072 -0.00161 2.85946 R39 2.04869 0.00100 -0.00219 0.00078 -0.00141 2.04728 R40 2.06622 0.00017 -0.00094 0.00079 -0.00016 2.06606 R41 2.07884 0.00045 -0.00200 0.00143 -0.00057 2.07827 R42 2.06639 0.00015 0.00023 -0.00111 -0.00087 2.06552 A1 1.87132 0.00022 -0.00771 0.00528 -0.00250 1.86882 A2 1.83366 0.00021 -0.00341 0.00243 -0.00099 1.83266 A3 1.87371 0.00007 0.00109 -0.00290 -0.00178 1.87193 A4 1.77813 0.00024 -0.00044 0.00070 0.00024 1.77836 A5 2.00016 0.00002 -0.00378 0.00766 0.00390 2.00406 A6 2.09069 -0.00067 0.01219 -0.01173 0.00047 2.09116 A7 2.07716 0.00029 -0.00309 0.00327 0.00017 2.07732 A8 2.12825 -0.00028 0.00430 -0.00460 -0.00032 2.12793 A9 2.07773 -0.00000 -0.00115 0.00130 0.00014 2.07787 A10 2.10110 -0.00007 0.00151 -0.00159 -0.00008 2.10102 A11 2.08626 -0.00000 -0.00069 0.00102 0.00032 2.08658 A12 2.09582 0.00007 -0.00079 0.00056 -0.00024 2.09558 A13 2.09809 0.00009 -0.00074 0.00073 -0.00000 2.09809 A14 2.08808 -0.00001 0.00018 -0.00025 -0.00007 2.08801 A15 2.09700 -0.00008 0.00056 -0.00049 0.00007 2.09707 A16 2.08956 0.00004 -0.00046 0.00044 -0.00002 2.08954 A17 2.09714 -0.00005 0.00039 -0.00027 0.00013 2.09727 A18 2.09648 0.00001 0.00007 -0.00018 -0.00011 2.09638 A19 2.09801 -0.00011 0.00087 -0.00079 0.00007 2.09808 A20 2.09771 0.00002 -0.00020 0.00019 -0.00002 2.09769 A21 2.08746 0.00009 -0.00066 0.00061 -0.00006 2.08740 A22 2.10180 0.00006 0.00002 -0.00014 -0.00011 2.10168 A23 2.09825 -0.00003 0.00033 -0.00033 0.00000 2.09825 A24 2.08312 -0.00003 -0.00034 0.00045 0.00011 2.08323 A25 2.10159 -0.00031 -0.00041 0.00337 0.00294 2.10453 A26 2.11074 0.00021 0.00216 -0.00461 -0.00247 2.10827 A27 2.07079 0.00010 -0.00175 0.00130 -0.00046 2.07033 A28 2.10565 -0.00012 0.00155 -0.00145 0.00011 2.10575 A29 2.10257 -0.00002 -0.00031 0.00099 0.00068 2.10324 A30 2.07496 0.00014 -0.00122 0.00045 -0.00078 2.07418 A31 2.09858 0.00006 -0.00047 0.00064 0.00017 2.09874 A32 2.08744 0.00001 0.00009 -0.00026 -0.00016 2.08728 A33 2.09716 -0.00008 0.00038 -0.00038 -0.00000 2.09716 A34 2.08700 0.00007 -0.00071 0.00050 -0.00021 2.08679 A35 2.09770 -0.00005 0.00042 -0.00021 0.00021 2.09791 A36 2.09848 -0.00002 0.00030 -0.00030 0.00000 2.09848 A37 2.09829 -0.00005 0.00052 -0.00052 0.00000 2.09829 A38 2.09793 -0.00003 0.00002 0.00006 0.00008 2.09802 A39 2.08697 0.00008 -0.00055 0.00047 -0.00008 2.08688 A40 2.10603 -0.00006 0.00088 -0.00050 0.00039 2.10642 A41 2.09848 -0.00006 0.00013 -0.00008 0.00005 2.09852 A42 2.07866 0.00012 -0.00099 0.00056 -0.00044 2.07822 A43 2.17603 -0.00102 0.00843 -0.00720 0.00125 2.17728 A44 2.03153 0.00102 -0.00641 0.00465 -0.00173 2.02980 A45 2.07449 0.00001 -0.00273 0.00309 0.00037 2.07486 A46 2.10198 0.00009 0.00053 -0.00090 -0.00038 2.10160 A47 2.09935 -0.00012 0.00089 -0.00066 0.00023 2.09958 A48 2.08186 0.00003 -0.00143 0.00157 0.00014 2.08200 A49 2.09836 -0.00018 0.00151 -0.00127 0.00024 2.09859 A50 2.08908 0.00014 -0.00078 0.00060 -0.00018 2.08890 A51 2.09574 0.00004 -0.00073 0.00068 -0.00006 2.09569 A52 2.09059 0.00003 -0.00084 0.00090 0.00006 2.09065 A53 2.09562 0.00004 -0.00012 -0.00010 -0.00022 2.09540 A54 2.09695 -0.00007 0.00096 -0.00080 0.00016 2.09710 A55 2.09264 0.00017 -0.00108 0.00084 -0.00024 2.09240 A56 2.09715 -0.00012 0.00032 -0.00017 0.00014 2.09729 A57 2.09336 -0.00005 0.00075 -0.00065 0.00009 2.09345 A58 2.10814 -0.00011 0.00254 -0.00259 -0.00006 2.10808 A59 2.08283 -0.00009 -0.00024 0.00074 0.00050 2.08333 A60 2.09219 0.00020 -0.00228 0.00183 -0.00045 2.09174 A61 2.19064 -0.00000 0.01341 0.00096 0.00262 2.19326 A62 1.93605 -0.00045 0.02251 -0.01138 -0.00136 1.93469 A63 2.02413 0.00052 0.01036 -0.00180 -0.00544 2.01869 A64 1.90765 -0.00000 0.00294 -0.00281 0.00010 1.90775 A65 2.00261 0.00051 -0.00567 0.00365 -0.00203 2.00058 A66 1.97655 -0.00018 0.00047 0.00126 0.00171 1.97826 A67 1.85899 -0.00020 0.00111 -0.00086 0.00024 1.85923 A68 1.84623 0.00000 0.00005 -0.00012 -0.00010 1.84612 A69 1.86192 -0.00017 0.00161 -0.00147 0.00014 1.86206 D1 -1.41866 0.00007 -0.00479 0.00432 -0.00047 -1.41913 D2 1.71285 0.00010 -0.00254 0.00090 -0.00166 1.71119 D3 2.98215 -0.00036 0.00008 0.00053 0.00062 2.98277 D4 -0.16953 -0.00034 0.00233 -0.00290 -0.00056 -0.17009 D5 0.73866 0.00027 -0.01318 0.01488 0.00171 0.74037 D6 -2.41302 0.00029 -0.01093 0.01146 0.00053 -2.41249 D7 2.89178 0.00049 -0.05021 0.02418 -0.02604 2.86574 D8 -0.23740 0.00049 -0.04622 0.01863 -0.02760 -0.26500 D9 -1.47031 0.00090 -0.05678 0.02891 -0.02787 -1.49818 D10 1.68370 0.00089 -0.05280 0.02336 -0.02943 1.65426 D11 0.81420 0.00024 -0.04391 0.01948 -0.02443 0.78977 D12 -2.31497 0.00023 -0.03993 0.01394 -0.02599 -2.34096 D13 1.72002 -0.00009 0.01915 -0.00963 0.00956 1.72958 D14 -1.47366 0.00006 0.00430 0.00289 0.00725 -1.46642 D15 -0.22964 -0.00049 0.02903 -0.01644 0.01252 -0.21711 D16 2.85986 -0.00034 0.01418 -0.00392 0.01021 2.87007 D17 -2.45723 -0.00026 0.02581 -0.01911 0.00670 -2.45052 D18 0.63228 -0.00010 0.01096 -0.00659 0.00438 0.63666 D19 3.04660 0.00014 -0.01257 -0.01445 -0.02503 3.02157 D20 0.46175 -0.00013 -0.02331 0.01015 -0.01514 0.44661 D21 -1.16035 0.00049 -0.02385 -0.00515 -0.02704 -1.18739 D22 2.53798 0.00021 -0.03460 0.01945 -0.01714 2.52084 D23 0.96075 0.00026 -0.01728 -0.00727 -0.02255 0.93821 D24 -1.62410 -0.00002 -0.02802 0.01733 -0.01265 -1.63675 D25 -3.13718 0.00002 -0.00143 0.00084 -0.00060 -3.13778 D26 0.00174 -0.00001 0.00076 -0.00123 -0.00047 0.00127 D27 0.01421 -0.00000 -0.00365 0.00420 0.00055 0.01476 D28 -3.13006 -0.00003 -0.00145 0.00213 0.00068 -3.12938 D29 3.14138 -0.00002 0.00141 -0.00057 0.00083 -3.14097 D30 0.00704 -0.00002 -0.00200 0.00324 0.00124 0.00827 D31 -0.01030 -0.00000 0.00362 -0.00398 -0.00036 -0.01066 D32 3.13854 0.00001 0.00022 -0.00017 0.00005 3.13859 D33 -0.00927 -0.00001 0.00239 -0.00275 -0.00037 -0.00964 D34 3.13810 -0.00003 0.00310 -0.00326 -0.00017 3.13793 D35 3.13501 0.00003 0.00017 -0.00067 -0.00050 3.13451 D36 -0.00081 0.00001 0.00088 -0.00118 -0.00030 -0.00111 D37 0.00026 0.00001 -0.00105 0.00103 -0.00002 0.00024 D38 -3.13849 0.00000 -0.00147 0.00146 -0.00001 -3.13850 D39 3.13604 0.00003 -0.00177 0.00154 -0.00022 3.13582 D40 -0.00271 0.00003 -0.00219 0.00198 -0.00021 -0.00292 D41 0.00365 -0.00001 0.00101 -0.00080 0.00022 0.00387 D42 3.14126 0.00001 -0.00079 0.00070 -0.00009 3.14117 D43 -3.14078 -0.00001 0.00143 -0.00123 0.00020 -3.14058 D44 -0.00317 0.00001 -0.00037 0.00027 -0.00010 -0.00328 D45 0.00145 0.00001 -0.00232 0.00230 -0.00003 0.00142 D46 3.13585 -0.00000 0.00105 -0.00148 -0.00043 3.13543 D47 -3.13618 -0.00001 -0.00053 0.00081 0.00028 -3.13590 D48 -0.00178 -0.00002 0.00285 -0.00297 -0.00012 -0.00190 D49 -3.12205 0.00005 -0.00233 0.00077 -0.00156 -3.12362 D50 0.02481 0.00012 -0.00526 0.00294 -0.00232 0.02249 D51 0.00740 0.00006 -0.00620 0.00615 -0.00005 0.00735 D52 -3.12892 0.00013 -0.00914 0.00832 -0.00081 -3.12973 D53 3.11974 -0.00001 0.00081 -0.00025 0.00055 3.12030 D54 -0.01564 -0.00000 -0.00305 0.00444 0.00139 -0.01425 D55 -0.00965 -0.00001 0.00472 -0.00572 -0.00100 -0.01065 D56 3.13816 -0.00001 0.00086 -0.00102 -0.00016 3.13800 D57 -0.00084 -0.00006 0.00401 -0.00315 0.00086 0.00002 D58 -3.14042 -0.00003 0.00197 -0.00151 0.00045 -3.13997 D59 3.13556 -0.00013 0.00689 -0.00528 0.00161 3.13718 D60 -0.00401 -0.00009 0.00485 -0.00365 0.00120 -0.00281 D61 -0.00361 0.00002 -0.00023 -0.00039 -0.00062 -0.00423 D62 3.13999 0.00003 -0.00157 0.00096 -0.00061 3.13939 D63 3.13596 -0.00002 0.00183 -0.00204 -0.00021 3.13574 D64 -0.00363 -0.00000 0.00049 -0.00069 -0.00020 -0.00382 D65 0.00138 0.00003 -0.00125 0.00082 -0.00042 0.00095 D66 -3.14119 0.00004 -0.00201 0.00130 -0.00071 3.14129 D67 3.14096 0.00002 0.00009 -0.00053 -0.00044 3.14052 D68 -0.00161 0.00003 -0.00067 -0.00006 -0.00073 -0.00233 D69 0.00535 -0.00003 -0.00104 0.00228 0.00125 0.00660 D70 3.14080 -0.00004 0.00279 -0.00236 0.00042 3.14122 D71 -3.13528 -0.00004 -0.00028 0.00181 0.00153 -3.13375 D72 0.00017 -0.00005 0.00354 -0.00283 0.00071 0.00088 D73 3.10359 0.00017 -0.01352 0.01076 -0.00270 3.10089 D74 -0.04076 0.00020 -0.01501 0.01268 -0.00228 -0.04305 D75 0.01527 -0.00002 0.00181 -0.00208 -0.00027 0.01501 D76 -3.12908 0.00001 0.00032 -0.00016 0.00015 -3.12893 D77 -3.11484 -0.00007 0.00904 -0.00722 0.00190 -3.11294 D78 0.01922 -0.00009 0.01145 -0.00983 0.00169 0.02091 D79 -0.02216 0.00004 -0.00443 0.00421 -0.00024 -0.02240 D80 3.11190 0.00002 -0.00202 0.00160 -0.00045 3.11145 D81 -0.00207 0.00000 0.00093 -0.00054 0.00040 -0.00168 D82 -3.14146 -0.00000 -0.00005 0.00066 0.00061 -3.14085 D83 -3.14093 -0.00002 0.00240 -0.00244 -0.00001 -3.14095 D84 0.00286 -0.00003 0.00142 -0.00124 0.00020 0.00306 D85 -0.00461 -0.00001 -0.00116 0.00115 -0.00002 -0.00463 D86 -3.13823 -0.00000 -0.00072 0.00075 0.00003 -3.13820 D87 3.13477 -0.00000 -0.00018 -0.00006 -0.00023 3.13454 D88 0.00115 0.00001 0.00026 -0.00045 -0.00018 0.00096 D89 -0.00217 0.00003 -0.00141 0.00094 -0.00048 -0.00265 D90 -3.13407 0.00002 0.00070 -0.00076 -0.00006 -3.13413 D91 3.13145 0.00002 -0.00186 0.00134 -0.00053 3.13092 D92 -0.00045 0.00001 0.00025 -0.00036 -0.00011 -0.00056 D93 0.01574 -0.00004 0.00428 -0.00368 0.00061 0.01635 D94 -3.11828 -0.00002 0.00185 -0.00105 0.00082 -3.11746 D95 -3.13552 -0.00003 0.00217 -0.00198 0.00019 -3.13534 D96 0.01364 -0.00000 -0.00026 0.00065 0.00040 0.01404 D97 3.08187 -0.00001 -0.02213 0.01916 -0.00310 3.07877 D98 -1.11503 0.00007 -0.02236 0.01844 -0.00407 -1.11909 D99 1.02850 0.00010 -0.02436 0.02041 -0.00410 1.02440 D100 -0.64091 0.00000 -0.00321 -0.00908 -0.01214 -0.65305 D101 1.44538 0.00008 -0.00344 -0.00981 -0.01310 1.43228 D102 -2.69428 0.00012 -0.00544 -0.00783 -0.01314 -2.70742 Item Value Threshold Converged? Maximum Force 0.001313 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.108202 0.001800 NO RMS Displacement 0.022134 0.001200 NO Predicted change in Energy=-2.202350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.068405 -0.160361 -0.051370 2 6 0 0.010016 -0.084449 1.774638 3 6 0 1.203424 -0.202216 2.498082 4 6 0 1.191183 -0.152998 3.886902 5 6 0 -0.008567 0.025628 4.571279 6 6 0 -1.196029 0.154473 3.859057 7 6 0 -1.187890 0.100728 2.468034 8 1 0 -2.120621 0.196795 1.927908 9 1 0 -2.133662 0.293323 4.383732 10 1 0 -0.016857 0.066758 5.653971 11 1 0 2.121090 -0.248790 4.434567 12 1 0 2.137751 -0.334515 1.968478 13 6 0 0.560669 1.516251 -0.648272 14 6 0 1.010225 1.701228 -1.960851 15 6 0 1.401109 2.958164 -2.405100 16 6 0 1.349992 4.052747 -1.546328 17 6 0 0.900542 3.881058 -0.242921 18 6 0 0.504979 2.622625 0.201869 19 1 0 0.158193 2.509955 1.221295 20 1 0 0.856756 4.725725 0.434375 21 1 0 1.656949 5.032247 -1.892981 22 1 0 1.744866 3.082133 -3.425089 23 1 0 1.055208 0.867790 -2.648227 24 6 0 -1.718230 -0.251159 -0.588981 25 6 0 -2.469754 0.835579 -1.039923 26 6 0 -3.784050 0.656180 -1.465012 27 6 0 -4.359992 -0.610107 -1.445871 28 6 0 -3.615823 -1.702360 -1.004697 29 6 0 -2.301604 -1.522633 -0.589072 30 1 0 -1.715383 -2.377134 -0.266863 31 1 0 -4.056000 -2.692445 -0.993748 32 1 0 -5.381605 -0.746794 -1.780183 33 1 0 -4.356461 1.507950 -1.813426 34 1 0 -2.037102 1.827811 -1.060736 35 6 0 1.135467 -1.403381 -0.467594 36 6 0 1.382300 -1.922429 -1.867350 37 1 0 2.168411 -2.681702 -1.837925 38 1 0 0.509395 -2.394111 -2.341748 39 1 0 1.737616 -1.153440 -2.558084 40 1 0 1.195806 -2.140877 0.323708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828518 0.000000 3 C 2.791008 1.400522 0.000000 4 C 4.095201 2.421056 1.389746 0.000000 5 C 4.627029 2.798868 2.412256 1.392724 0.000000 6 C 4.121814 2.420006 2.781520 2.407093 1.390657 7 C 2.827339 1.396449 2.410614 2.781646 2.412484 8 H 2.972698 2.154578 3.396113 3.863685 3.387843 9 H 4.972430 3.397858 3.864890 3.391259 2.150085 10 H 5.710496 3.882371 3.394269 2.151786 1.083504 11 H 4.934062 3.399832 2.143421 1.083439 2.151612 12 H 2.896948 2.151131 1.082105 2.146926 3.392780 13 C 1.846522 2.955664 3.642226 4.873576 5.457994 14 C 2.828189 4.259453 4.852063 6.137354 6.820139 15 C 4.128116 5.353769 5.836804 7.022299 7.697845 16 C 4.650553 5.471813 5.872261 6.872663 7.449060 17 C 4.130643 4.537492 4.927268 5.780443 6.234368 18 C 2.828381 3.169675 3.706771 4.664164 5.108803 19 H 2.959447 2.656892 3.174676 3.906897 4.173976 20 H 4.973056 5.064686 5.353846 5.986127 6.320891 21 H 5.733950 6.507257 6.847388 7.778865 8.344269 22 H 4.970541 6.330412 6.794415 8.014852 8.738344 23 H 2.962185 4.643373 5.258458 6.615769 7.345891 24 C 1.867976 2.932801 4.250696 5.339274 5.443146 25 C 2.900239 3.862314 5.204492 6.217182 6.180538 26 C 4.184081 5.043690 6.427897 7.351918 7.147634 27 C 4.664504 5.453894 6.831745 7.711223 7.452862 28 C 4.106109 4.846551 6.143699 7.031044 6.862197 29 C 2.786010 3.605425 4.853787 5.840360 5.855284 30 H 2.853492 3.521524 4.571063 5.536124 5.665165 31 H 4.930541 5.567593 6.786432 7.602793 7.398591 32 H 5.747635 6.491921 7.871641 8.698850 8.355073 33 H 5.046537 5.871632 7.240586 8.125813 7.865489 34 H 3.066727 3.985823 5.223716 6.230935 6.251593 35 C 1.690255 2.834400 3.200414 4.530806 5.361075 36 C 2.851138 4.304116 4.695544 6.023192 6.869162 37 H 3.736170 4.945200 5.087240 6.334270 7.290183 38 H 3.229542 4.746425 5.358175 6.654585 7.342572 39 H 3.171133 4.785376 5.172524 6.545022 7.434189 40 H 2.309580 2.782120 2.913137 4.080201 4.917939 6 7 8 9 10 6 C 0.000000 7 C 1.392084 0.000000 8 H 2.141494 1.082106 0.000000 9 H 1.083383 2.145105 2.457755 0.000000 10 H 2.149386 3.394505 4.280920 2.479053 0.000000 11 H 3.390739 3.865069 4.947120 4.289451 2.481397 12 H 3.863611 3.391000 4.291581 4.946979 4.287914 13 C 5.025578 3.843505 3.945501 5.837468 6.492521 14 C 6.413371 5.196954 5.214207 7.219415 7.855692 15 C 7.337947 6.214121 6.229181 8.104580 8.678679 16 C 7.134209 6.178544 6.243703 7.838030 8.342703 17 C 5.925307 5.099189 5.235811 6.594252 7.082644 18 C 4.728659 3.789627 3.969588 5.465899 6.044020 19 H 3.786818 3.028312 3.323101 4.490775 5.064431 20 H 6.069490 5.450408 5.621976 6.647270 7.050769 21 H 8.063380 7.171572 7.228473 8.730593 9.187719 22 H 8.383247 7.226254 7.205674 9.154132 9.727563 23 H 6.922544 5.638794 5.610448 7.742567 8.409367 24 C 4.496918 3.122567 2.587916 5.019653 6.478440 25 C 5.107473 3.806435 3.055807 5.461046 7.170495 26 C 5.940982 4.745253 3.806565 6.087959 8.075833 27 C 6.223945 5.087845 4.128953 6.305315 8.350372 28 C 5.741022 4.604981 3.800341 5.934199 7.773043 29 C 4.880659 3.636146 3.053584 5.296666 6.835336 30 H 4.868467 3.727963 3.406808 5.379063 6.626754 31 H 6.311425 5.292618 4.541968 6.444182 8.253487 32 H 7.080420 6.029336 5.027357 7.044489 9.203751 33 H 6.633045 5.509176 4.551449 6.694842 8.756210 34 H 5.264202 4.019478 3.405757 5.657403 7.229799 35 C 5.155840 4.034631 4.347539 6.091089 6.400212 36 C 6.614608 5.430893 5.582611 7.506502 7.904731 37 H 7.198538 6.127639 6.392421 8.128200 8.273931 38 H 6.917639 5.677940 5.644443 7.709742 8.382382 39 H 7.176113 5.949234 6.069040 8.078906 8.485570 40 H 4.846463 3.912153 4.363125 5.787442 5.895414 11 12 13 14 15 11 H 0.000000 12 H 2.467634 0.000000 13 C 5.602279 3.572101 0.000000 14 C 6.777755 4.566749 1.399707 0.000000 15 C 7.588410 5.523818 2.423200 1.389257 0.000000 16 C 7.407356 5.676487 2.804166 2.411828 1.392198 17 C 6.358009 4.918540 2.423249 2.777584 2.403605 18 C 5.364007 3.812024 1.396389 2.404496 2.777035 19 H 4.667842 3.545130 2.155160 3.392057 3.859595 20 H 6.507370 5.440629 3.400075 3.861119 3.388689 21 H 8.254855 6.629040 3.887590 3.393898 2.151637 22 H 8.544635 6.396751 3.400739 2.142567 1.083474 23 H 7.249056 4.891973 2.159836 1.081262 2.132703 24 C 6.322691 4.627757 2.884551 3.624680 4.829940 25 C 7.226461 5.625718 3.130522 3.702393 4.620894 26 C 8.396111 6.916507 4.503707 4.931841 5.750546 27 C 8.758682 7.345365 5.419452 5.869131 6.844191 28 C 8.038074 6.619244 5.284845 5.822281 6.989365 29 C 6.813211 5.259331 4.175037 4.821128 6.089794 30 H 6.430537 4.900580 4.525962 5.189563 6.538347 31 H 8.578723 7.259282 6.256685 6.775417 7.981311 32 H 9.755078 8.412084 6.458577 6.846965 7.753866 33 H 9.169635 7.737717 5.053298 5.372188 5.966809 34 H 7.197304 5.592960 2.648700 3.180005 3.860869 35 C 5.131834 2.842797 2.981156 3.447332 4.779913 36 C 6.562091 4.219687 3.739753 3.643908 4.910164 37 H 6.727961 4.472017 4.650046 4.535039 5.720011 38 H 7.288237 5.046933 4.261622 4.143394 5.426418 39 H 7.061346 4.617414 3.487096 3.005813 4.128186 40 H 4.619016 2.618296 3.837022 4.473860 5.786947 16 17 18 19 20 16 C 0.000000 17 C 1.389371 0.000000 18 C 2.411533 1.392108 0.000000 19 H 3.385311 2.138910 1.082675 0.000000 20 H 2.149271 1.083563 2.144956 2.452931 0.000000 21 H 1.083425 2.149438 3.394364 4.278662 2.480091 22 H 2.151223 3.387825 3.860479 4.943057 4.287843 23 H 3.383051 3.858653 3.391938 4.298202 4.942214 24 C 5.371602 4.904381 3.718432 3.797606 5.696243 25 C 5.019669 4.611839 3.685732 3.850032 5.326581 26 C 6.156433 5.817109 5.004115 5.118008 6.458015 27 C 7.372666 7.020745 6.069064 6.104306 7.695510 28 C 7.620626 7.221663 6.094448 6.077979 7.962108 29 C 6.733154 6.290743 5.068102 5.058636 7.075639 30 H 7.237190 6.782964 5.490656 5.441372 7.586714 31 H 8.661853 8.266921 7.105068 7.052006 9.011323 32 H 8.270712 7.952708 7.066356 7.092576 8.588939 33 H 6.253874 5.977810 5.379360 5.531333 6.525666 34 H 4.081488 3.676194 2.947555 3.239183 4.359780 35 C 5.565880 5.294428 4.129699 4.372826 6.201384 36 C 5.983880 6.045769 5.070392 5.539332 7.054933 37 H 6.790261 6.871779 5.921457 6.352410 7.858356 38 H 6.549906 6.628410 5.624735 6.071942 7.649809 39 H 5.317733 5.604180 4.836879 5.495338 6.655471 40 H 6.471614 6.055737 4.814877 4.848974 6.875858 21 22 23 24 25 21 H 0.000000 22 H 2.481537 0.000000 23 H 4.274949 2.445907 0.000000 24 C 6.403642 5.580984 3.631046 0.000000 25 C 5.947219 5.338450 3.874666 1.396115 0.000000 26 C 6.995541 6.347918 4.986301 2.420394 1.392932 27 C 8.260728 7.404001 5.740577 2.800358 2.414083 28 C 8.599192 7.581996 5.579013 2.424801 2.784932 29 C 7.767675 6.754317 4.606781 1.398918 2.406804 30 H 8.301554 7.193839 4.886368 2.150241 3.389427 31 H 9.649728 8.538572 6.444921 3.404244 3.868495 32 H 9.107759 8.255482 6.692752 3.883932 3.395698 33 H 6.970516 6.503976 5.512971 3.399116 2.147103 34 H 4.960550 4.633225 3.606127 2.155540 1.082657 35 C 6.612184 5.407216 3.149574 3.079925 4.282303 36 C 6.960143 5.253917 2.915832 3.747087 4.809321 37 H 7.731082 5.993353 3.807191 4.751145 5.875428 38 H 7.527885 5.717453 3.321421 3.553413 4.582682 39 H 6.221863 4.323405 2.135222 4.078523 4.895199 40 H 7.521972 6.452503 4.231340 3.591051 4.914785 26 27 28 29 30 26 C 0.000000 27 C 1.391243 0.000000 28 C 2.408921 1.393355 0.000000 29 C 2.777075 2.409101 1.390042 0.000000 30 H 3.862116 3.392108 2.147416 1.085193 0.000000 31 H 3.392541 2.152431 1.083579 2.147120 2.471087 32 H 2.149383 1.083578 2.152317 3.392208 4.288278 33 H 1.083770 2.149714 3.392443 3.860817 4.945808 34 H 2.141958 3.389334 3.867506 3.393804 4.291305 35 C 5.425706 5.637940 4.790890 3.441284 3.019243 36 C 5.788115 5.905400 5.076795 3.919820 3.516242 37 H 6.834641 6.860412 5.925433 4.783735 4.200578 38 H 5.339158 5.262717 4.391315 3.425356 3.042215 39 H 5.912557 6.221981 5.601218 4.508727 4.320917 40 H 5.985150 6.028396 5.010862 3.667052 2.979868 31 32 33 34 35 31 H 0.000000 32 H 2.482189 0.000000 33 H 4.290158 2.477074 0.000000 34 H 4.951075 4.281576 2.459324 0.000000 35 C 5.374928 6.680286 6.359904 4.567014 0.000000 36 C 5.561584 6.865867 6.686089 5.138798 1.513161 37 H 6.281405 7.794225 7.754207 6.214988 2.139833 38 H 4.769584 6.142710 6.259533 5.094140 2.210422 39 H 6.195294 7.173130 6.691434 5.037699 2.189795 40 H 5.442553 7.045010 6.979180 5.302723 1.083375 36 37 38 39 40 36 C 0.000000 37 H 1.093312 0.000000 38 H 1.099773 1.757521 0.000000 39 H 1.093026 1.743502 1.759146 0.000000 40 H 2.209805 2.431278 2.764045 3.094077 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 -0.036373 0.012300 0.796902 2 6 0 -1.752356 0.056831 0.166906 3 6 0 -2.669915 0.935625 0.756203 4 6 0 -3.982468 0.989402 0.302655 5 6 0 -4.393736 0.176684 -0.750923 6 6 0 -3.485166 -0.690306 -1.348213 7 6 0 -2.170940 -0.750161 -0.893104 8 1 0 -1.476980 -1.433902 -1.364136 9 1 0 -3.797040 -1.326171 -2.168049 10 1 0 -5.416503 0.221304 -1.105802 11 1 0 -4.683092 1.671280 0.769567 12 1 0 -2.351178 1.572852 1.570635 13 6 0 0.863337 1.425213 0.019827 14 6 0 2.088060 1.861274 0.538562 15 6 0 2.755848 2.937703 -0.031872 16 6 0 2.212340 3.597815 -1.130537 17 6 0 0.999618 3.169875 -1.656394 18 6 0 0.331721 2.088863 -1.087808 19 1 0 -0.612264 1.771297 -1.512342 20 1 0 0.566976 3.676215 -2.511116 21 1 0 2.732782 4.438481 -1.573518 22 1 0 3.703643 3.259901 0.382602 23 1 0 2.532884 1.362608 1.388616 24 6 0 0.750777 -1.456358 -0.047358 25 6 0 1.572414 -1.380711 -1.173558 26 6 0 2.152138 -2.531736 -1.702066 27 6 0 1.918779 -3.768976 -1.110172 28 6 0 1.106339 -3.854041 0.018606 29 6 0 0.535748 -2.703097 0.549615 30 1 0 -0.078609 -2.767024 1.441873 31 1 0 0.926038 -4.813566 0.488656 32 1 0 2.373793 -4.662054 -1.521894 33 1 0 2.788570 -2.459304 -2.576288 34 1 0 1.763910 -0.425979 -1.646806 35 6 0 -0.120232 0.066282 2.484212 36 6 0 1.048734 -0.095808 3.431260 37 1 0 0.704299 0.049083 4.458734 38 1 0 1.530807 -1.083779 3.399305 39 1 0 1.838235 0.643860 3.275422 40 1 0 -1.066911 -0.325845 2.835973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2938237 0.2851616 0.2037455 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 1712.8716943029 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.08D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 8.94D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 -0.001761 0.001320 -0.003019 Ang= -0.43 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. Inv3: Mode=1 IEnd= 26107500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2393 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-12 for 2326 2272. Error on total polarization charges = 0.01986 SCF Done: E(RB3LYP) = -1115.11469184 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001688354 0.003995575 0.001159601 2 6 0.000713000 0.000038492 -0.000605738 3 6 -0.000107207 0.000094966 -0.000285605 4 6 -0.000148301 0.000051725 0.000161681 5 6 0.000042898 -0.000005768 -0.000053467 6 6 -0.000144362 -0.000104996 0.000067167 7 6 -0.000316714 -0.000021438 0.000088948 8 1 0.000084461 0.000007036 0.000071498 9 1 0.000002458 0.000038727 0.000036507 10 1 0.000052519 0.000017917 0.000013734 11 1 -0.000007583 -0.000042500 0.000051660 12 1 -0.000100334 -0.000008312 0.000024467 13 6 -0.000571863 -0.001842556 0.000088068 14 6 -0.000455803 -0.000611897 -0.000329733 15 6 0.000202942 0.000184329 -0.000413549 16 6 0.000117704 0.000487388 -0.000267341 17 6 0.000014498 0.000551396 0.000423950 18 6 0.000369920 0.000054039 0.001035228 19 1 0.000077946 -0.000085592 -0.000078974 20 1 -0.000078502 0.000085401 -0.000051622 21 1 0.000036295 -0.000007644 -0.000024819 22 1 0.000085986 0.000036306 -0.000028086 23 1 -0.000170842 -0.000380419 -0.000099084 24 6 0.002275700 -0.002633180 -0.000535525 25 6 -0.000174415 0.000506683 0.000418532 26 6 -0.000078809 0.000294989 -0.000057280 27 6 0.000029223 -0.000178489 0.000103178 28 6 -0.000124349 0.000447524 -0.000153936 29 6 -0.000126216 0.000043516 -0.000074620 30 1 0.000060886 0.000247144 -0.000024592 31 1 -0.000042633 -0.000044132 -0.000045142 32 1 -0.000006868 -0.000073018 0.000032241 33 1 -0.000056152 -0.000025051 0.000029889 34 1 0.000118108 -0.000050578 -0.000129373 35 6 0.000091136 -0.000585114 -0.000253584 36 6 0.000223787 0.000169064 -0.000845924 37 1 0.000127177 -0.000222223 -0.000054112 38 1 -0.000259812 -0.000279001 -0.000700923 39 1 0.000075845 0.000385410 -0.000295012 40 1 -0.000143372 -0.000535718 0.001601693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995575 RMS 0.000623816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001761208 RMS 0.000368410 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 4 5 6 7 DE= 1.51D-04 DEPred=-2.20D-04 R=-6.84D-01 Trust test=-6.84D-01 RLast= 8.99D-02 DXMaxT set to 4.79D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00351 0.00429 0.00840 0.01072 Eigenvalues --- 0.01133 0.01677 0.01739 0.01786 0.02110 Eigenvalues --- 0.02121 0.02161 0.02169 0.02172 0.02182 Eigenvalues --- 0.02194 0.02200 0.02205 0.02210 0.02214 Eigenvalues --- 0.02215 0.02219 0.02224 0.02225 0.02235 Eigenvalues --- 0.02286 0.02326 0.02346 0.02363 0.02377 Eigenvalues --- 0.02384 0.02405 0.02408 0.06062 0.06385 Eigenvalues --- 0.06783 0.07031 0.09302 0.14807 0.15552 Eigenvalues --- 0.15913 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16011 Eigenvalues --- 0.16065 0.16165 0.16760 0.18176 0.20393 Eigenvalues --- 0.21998 0.21999 0.22000 0.22003 0.22008 Eigenvalues --- 0.22122 0.23346 0.23481 0.23678 0.24019 Eigenvalues --- 0.24865 0.25100 0.25418 0.25539 0.26852 Eigenvalues --- 0.29225 0.33142 0.34689 0.34853 0.34951 Eigenvalues --- 0.35564 0.35590 0.35639 0.35645 0.35669 Eigenvalues --- 0.35672 0.35674 0.35685 0.35744 0.35751 Eigenvalues --- 0.35770 0.35782 0.35802 0.35844 0.35886 Eigenvalues --- 0.42112 0.42229 0.42478 0.42585 0.43403 Eigenvalues --- 0.44099 0.46065 0.46118 0.46467 0.46545 Eigenvalues --- 0.46977 0.47181 0.47534 0.47701 0.47816 Eigenvalues --- 0.48418 0.49486 0.50308 1.96138 Eigenvalue 1 is 1.86D-05 Eigenvector: D10 D9 D8 D21 D7 1 -0.32715 -0.31126 -0.30967 -0.29428 -0.29379 D12 D11 D19 D23 D22 1 -0.29219 -0.27630 -0.27203 -0.24719 -0.18236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.66812705D-03. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.56477 0.00000 0.43523 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.17144690 RMS(Int)= 0.01554689 Iteration 2 RMS(Cart)= 0.05045146 RMS(Int)= 0.00099856 Iteration 3 RMS(Cart)= 0.00174129 RMS(Int)= 0.00013230 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00013230 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45540 -0.00043 -0.00031 -0.00403 -0.00434 3.45106 R2 3.48942 -0.00157 -0.00201 -0.02490 -0.02690 3.46252 R3 3.52996 -0.00160 -0.00226 -0.01609 -0.01835 3.51161 R4 3.19412 0.00099 0.00157 0.00017 0.00174 3.19586 R5 2.64660 -0.00027 -0.00005 -0.00195 -0.00199 2.64461 R6 2.63891 0.00042 0.00013 0.00278 0.00291 2.64181 R7 2.62624 0.00022 0.00015 0.00167 0.00182 2.62806 R8 2.04488 -0.00010 -0.00007 -0.00060 -0.00066 2.04422 R9 2.63187 -0.00007 -0.00015 -0.00135 -0.00150 2.63036 R10 2.04740 0.00002 0.00003 0.00024 0.00027 2.04767 R11 2.62796 -0.00002 0.00016 0.00111 0.00127 2.62923 R12 2.04753 0.00001 0.00002 0.00019 0.00021 2.04773 R13 2.63066 0.00006 -0.00009 -0.00076 -0.00085 2.62981 R14 2.04730 0.00002 0.00000 0.00004 0.00004 2.04734 R15 2.04488 -0.00011 -0.00006 -0.00101 -0.00107 2.04382 R16 2.64506 0.00029 0.00020 0.00324 0.00344 2.64851 R17 2.63879 0.00087 0.00050 0.00537 0.00587 2.64466 R18 2.62532 0.00070 0.00054 0.00469 0.00523 2.63054 R19 2.04329 0.00035 0.00021 0.00539 0.00560 2.04889 R20 2.63087 0.00060 0.00041 0.00383 0.00424 2.63511 R21 2.04747 0.00006 0.00002 0.00037 0.00039 2.04786 R22 2.62553 0.00071 0.00057 0.00587 0.00644 2.63197 R23 2.04738 0.00001 0.00001 0.00005 0.00006 2.04743 R24 2.63070 0.00073 0.00052 0.00484 0.00537 2.63607 R25 2.04764 0.00004 -0.00001 0.00006 0.00005 2.04768 R26 2.04596 -0.00009 -0.00005 -0.00129 -0.00134 2.04462 R27 2.63827 0.00049 0.00053 0.00536 0.00590 2.64417 R28 2.64357 -0.00037 0.00008 -0.00323 -0.00314 2.64043 R29 2.63226 0.00006 -0.00008 -0.00087 -0.00096 2.63130 R30 2.04593 0.00000 -0.00006 0.00020 0.00014 2.04606 R31 2.62907 0.00006 0.00006 0.00153 0.00158 2.63064 R32 2.04803 -0.00000 -0.00001 -0.00004 -0.00006 2.04797 R33 2.63306 -0.00016 -0.00009 -0.00204 -0.00215 2.63091 R34 2.04767 0.00001 -0.00001 0.00013 0.00012 2.04779 R35 2.62680 0.00017 -0.00005 0.00155 0.00150 2.62830 R36 2.04767 0.00006 0.00003 0.00052 0.00054 2.04821 R37 2.05072 -0.00017 -0.00006 -0.00096 -0.00102 2.04970 R38 2.85946 0.00176 0.00251 0.01591 0.01842 2.87788 R39 2.04728 0.00153 0.00180 0.01388 0.01568 2.06296 R40 2.06606 0.00024 0.00023 0.00153 0.00177 2.06783 R41 2.07827 0.00063 0.00054 0.00559 0.00613 2.08440 R42 2.06552 0.00048 0.00044 0.00774 0.00818 2.07370 A1 1.86882 0.00017 -0.00026 0.02786 0.02776 1.89658 A2 1.83266 0.00039 0.00108 0.00922 0.01024 1.84291 A3 1.87193 0.00029 0.00059 0.01538 0.01632 1.88825 A4 1.77836 0.00041 0.00106 0.00001 0.00040 1.77876 A5 2.00406 -0.00017 -0.00306 -0.03377 -0.03713 1.96693 A6 2.09116 -0.00096 0.00076 -0.01138 -0.01110 2.08006 A7 2.07732 0.00024 -0.00097 0.00022 -0.00076 2.07656 A8 2.12793 -0.00016 0.00101 0.00087 0.00186 2.12979 A9 2.07787 -0.00008 -0.00003 -0.00100 -0.00104 2.07683 A10 2.10102 -0.00003 0.00001 0.00031 0.00032 2.10134 A11 2.08658 -0.00001 -0.00030 -0.00259 -0.00289 2.08369 A12 2.09558 0.00004 0.00029 0.00228 0.00257 2.09815 A13 2.09809 0.00011 -0.00001 0.00028 0.00027 2.09836 A14 2.08801 -0.00001 0.00005 0.00065 0.00070 2.08870 A15 2.09707 -0.00010 -0.00003 -0.00092 -0.00095 2.09612 A16 2.08954 0.00002 0.00004 0.00043 0.00047 2.09001 A17 2.09727 -0.00006 -0.00010 -0.00139 -0.00148 2.09578 A18 2.09638 0.00004 0.00005 0.00096 0.00101 2.09739 A19 2.09808 -0.00010 -0.00004 -0.00108 -0.00112 2.09696 A20 2.09769 0.00002 -0.00000 0.00021 0.00020 2.09790 A21 2.08740 0.00008 0.00005 0.00088 0.00093 2.08833 A22 2.10168 0.00008 0.00004 0.00112 0.00116 2.10284 A23 2.09825 -0.00002 -0.00004 -0.00008 -0.00012 2.09813 A24 2.08323 -0.00006 0.00001 -0.00103 -0.00103 2.08220 A25 2.10453 -0.00091 -0.00143 -0.02659 -0.02804 2.07649 A26 2.10827 0.00065 0.00123 0.02205 0.02326 2.13154 A27 2.07033 0.00026 0.00019 0.00443 0.00461 2.07494 A28 2.10575 -0.00013 0.00003 -0.00156 -0.00155 2.10421 A29 2.10324 -0.00016 -0.00060 -0.00562 -0.00623 2.09702 A30 2.07418 0.00029 0.00057 0.00714 0.00769 2.08187 A31 2.09874 0.00004 -0.00014 -0.00122 -0.00137 2.09737 A32 2.08728 0.00003 0.00012 0.00156 0.00168 2.08896 A33 2.09716 -0.00006 0.00003 -0.00035 -0.00033 2.09683 A34 2.08679 0.00009 0.00014 0.00214 0.00228 2.08907 A35 2.09791 -0.00008 -0.00014 -0.00205 -0.00218 2.09573 A36 2.09848 -0.00001 -0.00001 -0.00009 -0.00009 2.09839 A37 2.09829 -0.00009 -0.00007 -0.00009 -0.00017 2.09811 A38 2.09802 -0.00001 -0.00003 -0.00094 -0.00097 2.09705 A39 2.08688 0.00011 0.00011 0.00103 0.00114 2.08802 A40 2.10642 -0.00017 -0.00014 -0.00366 -0.00381 2.10261 A41 2.09852 -0.00000 -0.00014 -0.00077 -0.00092 2.09760 A42 2.07822 0.00017 0.00029 0.00447 0.00475 2.08298 A43 2.17728 -0.00114 -0.00102 -0.01505 -0.01619 2.16109 A44 2.02980 0.00120 0.00150 0.01908 0.02047 2.05028 A45 2.07486 -0.00005 -0.00056 -0.00276 -0.00338 2.07148 A46 2.10160 0.00013 0.00041 0.00343 0.00387 2.10547 A47 2.09958 -0.00014 -0.00027 -0.00248 -0.00276 2.09682 A48 2.08200 0.00001 -0.00014 -0.00096 -0.00111 2.08089 A49 2.09859 -0.00021 -0.00012 -0.00273 -0.00285 2.09575 A50 2.08890 0.00016 0.00001 0.00224 0.00225 2.09115 A51 2.09569 0.00005 0.00011 0.00049 0.00060 2.09628 A52 2.09065 0.00002 -0.00015 -0.00025 -0.00041 2.09024 A53 2.09540 0.00007 0.00029 0.00199 0.00229 2.09769 A54 2.09710 -0.00009 -0.00014 -0.00174 -0.00187 2.09523 A55 2.09240 0.00023 0.00026 0.00259 0.00285 2.09524 A56 2.09729 -0.00015 -0.00003 -0.00174 -0.00177 2.09552 A57 2.09345 -0.00008 -0.00022 -0.00082 -0.00105 2.09241 A58 2.10808 -0.00012 0.00015 -0.00020 -0.00002 2.10806 A59 2.08333 -0.00014 0.00009 -0.00492 -0.00484 2.07849 A60 2.09174 0.00026 -0.00024 0.00512 0.00487 2.09661 A61 2.19326 -0.00068 -0.00801 -0.01813 -0.02653 2.16672 A62 1.93469 -0.00042 -0.00393 0.01260 0.00804 1.94273 A63 2.01869 0.00112 -0.00066 0.05254 0.05174 2.07044 A64 1.90775 0.00001 -0.00017 -0.00124 -0.00148 1.90627 A65 2.00058 0.00070 0.00179 0.01964 0.02145 2.02203 A66 1.97826 -0.00025 -0.00122 -0.01624 -0.01745 1.96081 A67 1.85923 -0.00026 -0.00016 -0.00259 -0.00281 1.85642 A68 1.84612 0.00004 -0.00017 0.00075 0.00051 1.84663 A69 1.86206 -0.00029 -0.00016 -0.00094 -0.00103 1.86103 D1 -1.41913 0.00023 0.00670 -0.00044 0.00616 -1.41297 D2 1.71119 0.00026 0.00838 0.00959 0.01787 1.72906 D3 2.98277 -0.00045 0.00517 -0.01480 -0.00963 2.97313 D4 -0.17009 -0.00042 0.00685 -0.00478 0.00208 -0.16802 D5 0.74037 0.00029 0.00324 -0.01581 -0.01247 0.72790 D6 -2.41249 0.00032 0.00492 -0.00579 -0.00076 -2.41325 D7 2.86574 0.00030 -0.00049 0.25779 0.25713 3.12287 D8 -0.26500 0.00034 -0.00045 0.26954 0.26890 0.00391 D9 -1.49818 0.00095 0.00104 0.27727 0.27825 -1.21994 D10 1.65426 0.00100 0.00108 0.28902 0.29002 1.94428 D11 0.78977 -0.00008 0.00079 0.23947 0.24052 1.03029 D12 -2.34096 -0.00003 0.00083 0.25122 0.25229 -2.08867 D13 1.72958 -0.00013 0.00938 -0.09992 -0.09053 1.63905 D14 -1.46642 0.00003 0.00764 -0.07214 -0.06446 -1.53088 D15 -0.21711 -0.00059 0.00890 -0.13327 -0.12449 -0.34160 D16 2.87007 -0.00043 0.00716 -0.10549 -0.09841 2.77166 D17 -2.45052 -0.00004 0.01155 -0.07937 -0.06777 -2.51829 D18 0.63666 0.00012 0.00981 -0.05159 -0.04170 0.59496 D19 3.02157 0.00034 -0.00368 0.20924 0.20531 -3.05631 D20 0.44661 -0.00007 0.01863 0.10198 0.12097 0.56758 D21 -1.18739 0.00065 -0.00545 0.23450 0.22847 -0.95893 D22 2.52084 0.00024 0.01687 0.12723 0.14413 2.66497 D23 0.93821 0.00022 -0.00614 0.19183 0.18561 1.12381 D24 -1.63675 -0.00019 0.01617 0.08457 0.10127 -1.53548 D25 -3.13778 0.00003 0.00141 0.00487 0.00627 -3.13151 D26 0.00127 0.00001 0.00099 0.00261 0.00360 0.00487 D27 0.01476 0.00000 -0.00023 -0.00487 -0.00510 0.00966 D28 -3.12938 -0.00002 -0.00064 -0.00713 -0.00777 -3.13714 D29 -3.14097 -0.00004 -0.00174 -0.00665 -0.00839 3.13382 D30 0.00827 -0.00004 -0.00232 -0.00953 -0.01185 -0.00358 D31 -0.01066 -0.00001 -0.00006 0.00338 0.00332 -0.00734 D32 3.13859 -0.00000 -0.00064 0.00050 -0.00014 3.13846 D33 -0.00964 -0.00001 0.00036 0.00287 0.00323 -0.00641 D34 3.13793 -0.00002 0.00021 0.00035 0.00056 3.13849 D35 3.13451 0.00002 0.00078 0.00515 0.00593 3.14044 D36 -0.00111 0.00000 0.00063 0.00262 0.00326 0.00215 D37 0.00024 0.00001 -0.00020 0.00065 0.00045 0.00069 D38 -3.13850 0.00001 -0.00006 0.00010 0.00005 -3.13846 D39 3.13582 0.00003 -0.00005 0.00320 0.00314 3.13896 D40 -0.00292 0.00003 0.00009 0.00264 0.00273 -0.00018 D41 0.00387 -0.00002 -0.00009 -0.00215 -0.00223 0.00163 D42 3.14117 0.00001 0.00027 0.00060 0.00087 -3.14114 D43 -3.14058 -0.00002 -0.00023 -0.00160 -0.00183 3.14078 D44 -0.00328 0.00001 0.00013 0.00115 0.00128 -0.00200 D45 0.00142 0.00001 0.00022 0.00010 0.00032 0.00175 D46 3.13543 0.00001 0.00079 0.00296 0.00375 3.13918 D47 -3.13590 -0.00002 -0.00013 -0.00263 -0.00277 -3.13867 D48 -0.00190 -0.00002 0.00044 0.00023 0.00066 -0.00124 D49 -3.12362 0.00005 -0.00066 0.01605 0.01524 -3.10837 D50 0.02249 0.00006 -0.00127 0.02646 0.02504 0.04752 D51 0.00735 0.00000 -0.00069 0.00466 0.00399 0.01134 D52 -3.12973 0.00002 -0.00130 0.01507 0.01378 -3.11595 D53 3.12030 0.00000 0.00092 -0.00577 -0.00503 3.11526 D54 -0.01425 -0.00002 0.00045 -0.01208 -0.01177 -0.02601 D55 -0.01065 0.00005 0.00097 0.00594 0.00692 -0.00372 D56 3.13800 0.00003 0.00050 -0.00037 0.00019 3.13819 D57 0.00002 -0.00005 0.00001 -0.01030 -0.01032 -0.01030 D58 -3.13997 -0.00003 -0.00028 -0.00482 -0.00508 3.13814 D59 3.13718 -0.00007 0.00060 -0.02057 -0.02006 3.11711 D60 -0.00281 -0.00005 0.00032 -0.01509 -0.01483 -0.01764 D61 -0.00423 0.00004 0.00042 0.00529 0.00572 0.00149 D62 3.13939 0.00002 0.00007 0.00665 0.00674 -3.13706 D63 3.13574 0.00002 0.00071 -0.00023 0.00046 3.13621 D64 -0.00382 0.00001 0.00036 0.00113 0.00148 -0.00234 D65 0.00095 0.00002 -0.00015 0.00526 0.00515 0.00610 D66 3.14129 0.00002 -0.00002 0.00831 0.00829 -3.13361 D67 3.14052 0.00004 0.00020 0.00390 0.00412 -3.13854 D68 -0.00233 0.00004 0.00033 0.00695 0.00727 0.00494 D69 0.00660 -0.00007 -0.00055 -0.01098 -0.01155 -0.00496 D70 3.14122 -0.00005 -0.00009 -0.00476 -0.00490 3.13632 D71 -3.13375 -0.00007 -0.00068 -0.01400 -0.01468 3.13476 D72 0.00088 -0.00005 -0.00022 -0.00778 -0.00802 -0.00714 D73 3.10089 0.00021 -0.00131 0.02943 0.02786 3.12875 D74 -0.04305 0.00022 -0.00184 0.02790 0.02585 -0.01720 D75 0.01501 0.00001 0.00041 0.00038 0.00081 0.01582 D76 -3.12893 0.00002 -0.00012 -0.00115 -0.00120 -3.13013 D77 -3.11294 -0.00009 0.00131 -0.02098 -0.01992 -3.13286 D78 0.02091 -0.00009 0.00171 -0.02067 -0.01917 0.00174 D79 -0.02240 0.00002 -0.00034 0.00463 0.00430 -0.01810 D80 3.11145 0.00002 0.00005 0.00494 0.00505 3.11649 D81 -0.00168 -0.00001 -0.00018 -0.00270 -0.00293 -0.00460 D82 -3.14085 -0.00003 -0.00051 -0.00456 -0.00506 3.13727 D83 -3.14095 -0.00002 0.00035 -0.00119 -0.00093 3.14131 D84 0.00306 -0.00004 0.00002 -0.00304 -0.00307 -0.00000 D85 -0.00463 -0.00001 -0.00014 0.00009 -0.00003 -0.00465 D86 -3.13820 -0.00000 -0.00020 -0.00020 -0.00038 -3.13858 D87 3.13454 0.00000 0.00019 0.00195 0.00212 3.13666 D88 0.00096 0.00001 0.00013 0.00166 0.00177 0.00273 D89 -0.00265 0.00004 0.00020 0.00484 0.00507 0.00242 D90 -3.13413 0.00002 0.00005 0.00086 0.00088 -3.13324 D91 3.13092 0.00003 0.00027 0.00515 0.00544 3.13635 D92 -0.00056 0.00001 0.00011 0.00117 0.00125 0.00069 D93 0.01635 -0.00004 0.00004 -0.00720 -0.00721 0.00914 D94 -3.11746 -0.00004 -0.00035 -0.00747 -0.00792 -3.12538 D95 -3.13534 -0.00002 0.00020 -0.00324 -0.00303 -3.13837 D96 0.01404 -0.00002 -0.00019 -0.00351 -0.00375 0.01029 D97 3.07877 -0.00004 0.00995 0.01177 0.02138 3.10015 D98 -1.11909 0.00009 0.01080 0.02054 0.03106 -1.08804 D99 1.02440 0.00006 0.01102 0.02177 0.03240 1.05679 D100 -0.65305 -0.00007 -0.01447 0.11101 0.09689 -0.55616 D101 1.43228 0.00006 -0.01361 0.11978 0.10657 1.53884 D102 -2.70742 0.00003 -0.01339 0.12101 0.10791 -2.59951 Item Value Threshold Converged? Maximum Force 0.001761 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 1.072229 0.001800 NO RMS Displacement 0.209222 0.001200 NO Predicted change in Energy=-1.374773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.044621 -0.164417 0.007857 2 6 0 -0.044787 -0.079183 1.829894 3 6 0 1.136274 -0.189021 2.572551 4 6 0 1.100986 -0.140122 3.961954 5 6 0 -0.110552 0.026411 4.626716 6 6 0 -1.288680 0.143228 3.895851 7 6 0 -1.256655 0.091870 2.505531 8 1 0 -2.180910 0.181866 1.951108 9 1 0 -2.235682 0.273505 4.405734 10 1 0 -0.134934 0.067102 5.709291 11 1 0 2.022232 -0.229248 4.525436 12 1 0 2.078069 -0.317379 2.056086 13 6 0 0.545923 1.477650 -0.632133 14 6 0 0.703773 1.648362 -2.014243 15 6 0 1.121713 2.870501 -2.533309 16 6 0 1.376344 3.943898 -1.680402 17 6 0 1.212312 3.787216 -0.306218 18 6 0 0.802295 2.560599 0.216442 19 1 0 0.684077 2.453066 1.286543 20 1 0 1.400961 4.618529 0.362731 21 1 0 1.697523 4.895680 -2.086395 22 1 0 1.242188 2.985865 -3.604074 23 1 0 0.487809 0.830251 -2.692182 24 6 0 -1.716419 -0.281564 -0.573663 25 6 0 -2.487644 0.823775 -0.949557 26 6 0 -3.798000 0.657791 -1.390309 27 6 0 -4.352419 -0.616869 -1.466072 28 6 0 -3.590273 -1.724580 -1.104990 29 6 0 -2.280767 -1.556325 -0.667598 30 1 0 -1.680907 -2.419573 -0.400310 31 1 0 -4.014461 -2.719907 -1.169463 32 1 0 -5.371086 -0.748373 -1.811483 33 1 0 -4.384701 1.523580 -1.674353 34 1 0 -2.070174 1.821364 -0.896267 35 6 0 1.134217 -1.388267 -0.410534 36 6 0 1.564090 -1.698658 -1.838160 37 1 0 2.304294 -2.504439 -1.824374 38 1 0 0.762278 -2.024877 -2.521772 39 1 0 2.059503 -0.845943 -2.319442 40 1 0 1.118293 -2.200117 0.319122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.826220 0.000000 3 C 2.787466 1.399467 0.000000 4 C 4.092845 2.421195 1.390710 0.000000 5 C 4.625403 2.799587 2.412587 1.391928 0.000000 6 C 4.121751 2.421759 2.782429 2.407313 1.391329 7 C 2.827964 1.397988 2.410291 2.780910 2.411900 8 H 2.974748 2.155426 3.395211 3.862385 3.386655 9 H 4.973216 3.399906 3.865822 3.391368 2.150829 10 H 5.708957 3.883200 3.394216 2.150261 1.083614 11 H 4.931903 3.400151 2.144830 1.083582 2.150438 12 H 2.890251 2.148119 1.081753 2.149056 3.393581 13 C 1.832287 2.972247 3.660097 4.902134 5.494775 14 C 2.794555 4.280438 4.960012 6.250711 6.884489 15 C 4.102240 5.394340 5.952369 7.159100 7.802133 16 C 4.637020 5.525122 5.935172 6.970741 7.572140 17 C 4.132499 4.592637 4.909537 5.801179 6.342513 18 C 2.836069 3.207682 3.636372 4.627307 5.167776 19 H 2.982475 2.690494 2.973033 3.749168 4.204384 20 H 4.984192 5.129450 5.297726 5.974040 6.446223 21 H 5.720364 6.566752 6.919174 7.892888 8.487920 22 H 4.940090 6.370153 6.945634 8.187583 8.850660 23 H 2.911355 4.643264 5.401559 6.752417 7.387182 24 C 1.858265 2.934689 4.247950 5.341310 5.451385 25 C 2.881932 3.808968 5.154007 6.158758 6.114015 26 C 4.170927 4.999945 6.385015 7.299551 7.085232 27 C 4.659522 5.450523 6.827832 7.709110 7.451799 28 C 4.109135 4.887878 6.182434 7.084654 6.930143 29 C 2.793041 3.663199 4.903494 5.905475 5.936720 30 H 2.868759 3.623276 4.663666 5.653686 5.806879 31 H 4.938902 5.632751 6.851140 7.691197 7.508559 32 H 5.742898 6.486671 7.866280 8.694265 8.350085 33 H 5.029717 5.803745 7.172891 8.039193 7.759726 34 H 3.038605 3.891815 5.133776 6.124213 6.129055 35 C 1.691177 2.850135 3.215119 4.547265 5.378164 36 C 2.840856 4.320394 4.681496 6.023688 6.897456 37 H 3.733483 4.975311 5.104741 6.365495 7.338476 38 H 3.221082 4.834675 5.427925 6.760601 7.488023 39 H 3.152863 4.715183 5.021503 6.393189 7.329341 40 H 2.322441 2.851937 3.020393 4.184985 5.002284 6 7 8 9 10 6 C 0.000000 7 C 1.391637 0.000000 8 H 2.139999 1.081541 0.000000 9 H 1.083405 2.145287 2.456947 0.000000 10 H 2.150695 3.394547 4.280552 2.480928 0.000000 11 H 3.390760 3.864484 4.945967 4.289163 2.478447 12 H 3.864181 3.389672 4.289426 4.947569 4.288486 13 C 5.064494 3.874870 3.973388 5.879405 6.531988 14 C 6.415957 5.166653 5.118204 7.193520 7.928227 15 C 7.387971 6.226342 6.184341 8.134298 8.796514 16 C 7.255484 6.268401 6.324145 7.972426 8.480629 17 C 6.098442 5.259022 5.441326 6.814494 7.200046 18 C 4.873798 3.946369 4.191294 5.657762 6.104695 19 H 4.004449 3.290535 3.715932 4.796335 5.091591 20 H 6.304397 5.669670 5.919183 6.960624 7.187500 21 H 8.203078 7.272520 7.318724 8.887201 9.351245 22 H 8.410396 7.207407 7.102117 9.143824 9.856694 23 H 6.857849 5.532141 5.394683 7.622846 8.459016 24 C 4.509985 3.135645 2.608637 5.037076 6.488310 25 C 5.037722 3.740141 2.986635 5.389381 7.102679 26 C 5.874092 4.685752 3.742533 6.015200 8.010698 27 C 6.222095 5.085243 4.126808 6.304875 8.351098 28 C 5.813299 4.667025 3.867890 6.016256 7.847542 29 C 4.969687 3.719422 3.144662 5.393423 6.921331 30 H 5.017847 3.864098 3.542125 5.537012 6.775014 31 H 6.425327 5.386758 4.638982 6.573233 8.374688 32 H 7.073518 6.022554 5.019925 7.037669 9.200235 33 H 6.520575 5.413492 4.449815 6.568747 8.642919 34 H 5.137243 3.901947 3.287515 5.525801 7.103237 35 C 5.173090 4.050989 4.362652 6.108530 6.417250 36 C 6.664062 5.479986 5.649774 7.570595 7.935275 37 H 7.255383 6.178128 6.448841 8.194059 8.325788 38 H 7.077641 5.816399 5.791263 7.890543 8.540009 39 H 7.128720 5.929314 6.105333 8.057901 8.373156 40 H 4.906911 3.959037 4.384286 5.836810 5.980366 11 12 13 14 15 11 H 0.000000 12 H 2.471553 0.000000 13 C 5.629699 3.577168 0.000000 14 C 6.930451 4.724448 1.401530 0.000000 15 C 7.761782 5.669193 2.426115 1.392023 0.000000 16 C 7.506314 5.710713 2.805502 2.415220 1.394442 17 C 6.335049 4.814325 2.425776 2.784000 2.410085 18 C 5.276260 3.646183 1.399495 2.412020 2.785534 19 H 4.413150 3.195431 2.156813 3.397517 3.867434 20 H 6.419893 5.262045 3.403816 3.867554 3.394205 21 H 8.371776 6.669405 3.888957 3.396737 2.152357 22 H 8.776922 6.606629 3.404692 2.146246 1.083680 23 H 7.454596 5.137318 2.160163 1.084226 2.142357 24 C 6.323057 4.616817 2.866434 3.414266 4.672335 25 C 7.171010 5.584072 3.119430 3.463906 4.441263 26 C 8.346136 6.881627 4.485161 4.651503 5.514174 27 C 8.756974 7.338016 5.392237 5.567481 6.577755 28 C 8.089371 6.640987 5.252236 5.535549 6.734810 29 C 6.873466 5.287050 4.146859 4.581588 5.886810 30 H 6.540163 4.958125 4.494537 4.983931 6.355253 31 H 8.664693 7.300358 6.221359 6.485148 7.713171 32 H 9.751265 8.404389 6.430944 6.533709 7.468180 33 H 9.086175 7.685877 5.039780 5.101339 5.733462 34 H 7.095608 5.522548 2.651767 2.995761 3.737478 35 C 5.147397 2.849890 2.934055 3.460965 4.758511 36 C 6.547092 4.163803 3.546843 3.460303 4.642859 37 H 6.751010 4.460087 4.513351 4.454602 5.548970 38 H 7.380712 5.060004 3.985629 3.708597 4.908569 39 H 6.872703 4.407377 3.246077 2.855295 3.838899 40 H 4.732283 2.735492 3.841675 4.519647 5.817863 16 17 18 19 20 16 C 0.000000 17 C 1.392781 0.000000 18 C 2.416830 1.394947 0.000000 19 H 3.391840 2.143800 1.081968 0.000000 20 H 2.151773 1.083588 2.148227 2.461012 0.000000 21 H 1.083455 2.152476 3.399573 4.286041 2.482535 22 H 2.153216 3.393952 3.869200 4.951111 4.292592 23 H 3.392343 3.867993 3.398985 4.301430 4.951504 24 C 5.352063 5.020354 3.878927 4.086679 5.882670 25 C 5.019931 4.783884 3.898694 4.208865 5.589590 26 C 6.136489 6.005979 5.231161 5.520649 6.766816 27 C 7.325658 7.190790 6.284762 6.509047 7.990951 28 C 7.558440 7.354097 6.277228 6.437563 8.203758 29 C 6.682267 6.394187 5.218799 5.355762 7.262611 30 H 7.174899 6.848635 5.598999 5.672851 7.721077 31 H 8.586508 8.390887 7.280495 7.407285 9.248084 32 H 8.219635 8.135017 7.291941 7.517444 8.910189 33 H 6.248809 6.190508 5.617423 5.943346 6.870393 34 H 4.122925 3.871362 3.167913 3.570659 4.632277 35 C 5.486635 5.177123 4.012083 4.223569 6.062234 36 C 5.647882 5.706611 4.789884 5.270200 6.691590 37 H 6.516354 6.563699 5.663527 6.072871 7.505739 38 H 6.058981 6.236316 5.340975 5.878891 7.270703 39 H 4.880333 5.122203 4.428974 5.077242 6.122759 40 H 6.466344 6.020635 4.772296 4.772479 6.824641 21 22 23 24 25 21 H 0.000000 22 H 2.481546 0.000000 23 H 4.284635 2.459128 0.000000 24 C 6.383354 5.349097 3.253133 0.000000 25 C 5.948818 5.062879 3.448203 1.399235 0.000000 26 C 6.974598 5.976972 4.482496 2.425341 1.392424 27 C 8.208215 6.989305 5.198587 2.803092 2.412391 28 C 8.529465 7.196276 5.067256 2.424032 2.781018 29 C 7.711559 6.454890 4.178480 1.397258 2.405655 30 H 8.232229 6.930177 4.529609 2.145319 3.387005 31 H 9.563717 8.131145 5.932345 3.403159 3.864868 32 H 9.049648 7.803416 6.131421 3.886734 3.395408 33 H 6.966655 6.125682 5.025736 3.404379 2.147994 34 H 5.006333 4.433963 3.278855 2.156739 1.082730 35 C 6.527926 5.416954 3.247396 3.062275 4.278032 36 C 6.600358 5.016656 2.878040 3.790626 4.854774 37 H 7.429576 5.868462 3.895237 4.761469 5.899575 38 H 6.997024 5.148712 2.873348 3.602528 4.598769 39 H 5.757740 4.123232 2.327828 4.198077 5.033994 40 H 7.514809 6.503939 4.318401 3.537442 4.874039 26 27 28 29 30 26 C 0.000000 27 C 1.392077 0.000000 28 C 2.408370 1.392217 0.000000 29 C 2.779679 2.410784 1.390837 0.000000 30 H 3.864240 3.394490 2.150643 1.084653 0.000000 31 H 3.391824 2.150572 1.083867 2.147437 2.475332 32 H 2.151576 1.083643 2.150211 3.392835 4.289725 33 H 1.083739 2.150802 3.392025 3.863407 4.947943 34 H 2.140879 3.387964 3.863674 3.391964 4.287546 35 C 5.428911 5.640247 4.787084 3.428766 2.998103 36 C 5.874132 6.026093 5.206310 4.021616 3.621759 37 H 6.886662 6.928429 5.989291 4.822845 4.232846 38 H 5.410458 5.408985 4.587172 3.594110 3.259684 39 H 6.118403 6.472516 5.845243 4.697997 4.488881 40 H 5.937990 5.968440 4.942147 3.597456 2.898493 31 32 33 34 35 31 H 0.000000 32 H 2.477815 0.000000 33 H 4.289426 2.480631 0.000000 34 H 4.947527 4.282194 2.459904 0.000000 35 C 5.371975 6.685139 6.366674 4.561336 0.000000 36 C 5.710545 7.000029 6.767404 5.146415 1.522908 37 H 6.356257 7.873715 7.809616 6.221730 2.147991 38 H 5.012887 6.304929 6.308808 5.045654 2.236278 39 H 6.459662 7.448570 6.896270 5.118026 2.189566 40 H 5.369472 6.982770 6.937060 5.274068 1.091674 36 37 38 39 40 36 C 0.000000 37 H 1.094247 0.000000 38 H 1.103017 1.759022 0.000000 39 H 1.097356 1.748035 1.764545 0.000000 40 H 2.259217 2.468559 2.868472 3.111540 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 -0.062929 0.035936 0.769788 2 6 0 -1.780130 0.123581 0.154468 3 6 0 -2.654413 1.061240 0.715657 4 6 0 -3.971707 1.145330 0.277775 5 6 0 -4.430557 0.301297 -0.729463 6 6 0 -3.566136 -0.629202 -1.297569 7 6 0 -2.248224 -0.717425 -0.859419 8 1 0 -1.588688 -1.447226 -1.309013 9 1 0 -3.915430 -1.289471 -2.082301 10 1 0 -5.456635 0.370850 -1.070852 11 1 0 -4.639376 1.873749 0.722492 12 1 0 -2.297721 1.718011 1.497714 13 6 0 0.915845 1.360921 -0.032518 14 6 0 2.268611 1.504633 0.304612 15 6 0 3.033056 2.524509 -0.255034 16 6 0 2.460713 3.408450 -1.169113 17 6 0 1.119849 3.267431 -1.518448 18 6 0 0.349912 2.251579 -0.951774 19 1 0 -0.691604 2.157918 -1.229491 20 1 0 0.669489 3.945595 -2.233593 21 1 0 3.058219 4.199118 -1.606955 22 1 0 4.076963 2.624526 0.018127 23 1 0 2.734065 0.811498 0.996322 24 6 0 0.663884 -1.494161 0.005788 25 6 0 1.395047 -1.497030 -1.187214 26 6 0 1.923382 -2.682001 -1.692735 27 6 0 1.731893 -3.879094 -1.008499 28 6 0 1.015365 -3.885859 0.185156 29 6 0 0.490933 -2.700457 0.689358 30 1 0 -0.054587 -2.701794 1.626842 31 1 0 0.869955 -4.813864 0.725925 32 1 0 2.144647 -4.801893 -1.398830 33 1 0 2.484156 -2.669536 -2.620026 34 1 0 1.552530 -0.573826 -1.730534 35 6 0 -0.097869 0.179478 2.454499 36 6 0 1.144592 0.260208 3.331439 37 1 0 0.841334 0.390718 4.374692 38 1 0 1.807648 -0.620970 3.308446 39 1 0 1.769331 1.129681 3.090799 40 1 0 -1.004640 -0.262701 2.871626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3004053 0.2837862 0.2013438 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 1714.2339886691 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.04D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.27D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999533 0.016033 -0.008310 0.024659 Ang= 3.50 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. Inv3: Mode=1 IEnd= 26072112. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1916 1835. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2611 1282. Error on total polarization charges = 0.01973 SCF Done: E(RB3LYP) = -1115.11573548 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002679320 -0.001395931 -0.000683782 2 6 -0.001551641 -0.000587336 0.000544609 3 6 0.000102325 -0.000156002 0.000254359 4 6 0.000231183 0.000047183 -0.000201673 5 6 -0.000208301 0.000036604 -0.000036630 6 6 0.000193614 0.000234885 0.000012278 7 6 0.000263416 0.000454571 -0.000208729 8 1 -0.000293014 -0.000183200 -0.000321825 9 1 0.000015687 -0.000091174 -0.000002399 10 1 -0.000120390 -0.000058560 -0.000045077 11 1 -0.000025927 0.000008710 -0.000102141 12 1 0.000079738 -0.000211493 -0.000098672 13 6 0.000794522 0.002420476 -0.000916004 14 6 -0.000323719 0.001244256 -0.000296254 15 6 -0.000043984 -0.000241984 0.001520270 16 6 -0.000407716 -0.001677585 0.000569160 17 6 -0.000294346 -0.001914471 -0.000845254 18 6 0.000761792 0.000021688 -0.002434630 19 1 -0.000191726 0.000080263 0.000305899 20 1 0.000040436 -0.000099924 -0.000017492 21 1 -0.000097634 0.000021274 0.000111525 22 1 -0.000015827 0.000015615 0.000136285 23 1 0.000039141 0.001430693 0.000278112 24 6 -0.003388651 0.001749639 -0.000336765 25 6 -0.000184350 -0.000259124 0.001159294 26 6 0.000151028 -0.000368639 0.000034629 27 6 0.000097915 0.000192156 -0.000144938 28 6 0.000108883 -0.000634372 0.000203312 29 6 0.000556144 0.000304914 0.000149763 30 1 -0.000067790 -0.000436144 -0.000159470 31 1 0.000072571 0.000064429 0.000028725 32 1 0.000022617 0.000142842 -0.000024030 33 1 0.000050150 0.000008581 -0.000099560 34 1 -0.000050920 0.000048146 0.000060487 35 6 0.000225618 -0.001375909 0.000310683 36 6 0.000671548 0.000046595 0.002979322 37 1 -0.000467322 0.000141502 0.000127706 38 1 0.000316641 0.000438783 0.001578427 39 1 -0.001036316 -0.001170604 0.000845616 40 1 0.001295286 0.001708646 -0.004235136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235136 RMS 0.000909413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005222219 RMS 0.000806921 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 7 8 DE= -1.04D-03 DEPred=-1.37D-03 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 8.32D-01 DXNew= 8.0518D-01 2.4959D+00 Trust test= 7.59D-01 RLast= 8.32D-01 DXMaxT set to 8.05D-01 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00290 0.00438 0.00717 0.01076 Eigenvalues --- 0.01085 0.01675 0.01713 0.01816 0.02108 Eigenvalues --- 0.02122 0.02157 0.02167 0.02172 0.02175 Eigenvalues --- 0.02194 0.02200 0.02204 0.02210 0.02214 Eigenvalues --- 0.02215 0.02219 0.02224 0.02225 0.02234 Eigenvalues --- 0.02278 0.02322 0.02348 0.02362 0.02377 Eigenvalues --- 0.02383 0.02405 0.02410 0.05875 0.06231 Eigenvalues --- 0.06405 0.07106 0.08553 0.14818 0.15462 Eigenvalues --- 0.15821 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16013 Eigenvalues --- 0.16059 0.16189 0.16636 0.17412 0.19110 Eigenvalues --- 0.21995 0.21999 0.22000 0.22001 0.22007 Eigenvalues --- 0.22131 0.23192 0.23481 0.23667 0.23850 Eigenvalues --- 0.24937 0.25117 0.25407 0.25544 0.26871 Eigenvalues --- 0.29795 0.33289 0.34695 0.34868 0.34937 Eigenvalues --- 0.35564 0.35589 0.35639 0.35645 0.35669 Eigenvalues --- 0.35672 0.35674 0.35685 0.35735 0.35750 Eigenvalues --- 0.35769 0.35782 0.35802 0.35833 0.35884 Eigenvalues --- 0.42079 0.42225 0.42475 0.42567 0.43172 Eigenvalues --- 0.44131 0.45987 0.46101 0.46464 0.46543 Eigenvalues --- 0.46971 0.47183 0.47527 0.47663 0.47805 Eigenvalues --- 0.48500 0.49492 0.50258 0.97556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-8.26695477D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.22486 -2.00000 0.68449 2.51588 -0.09800 RFO-DIIS coefs: -0.32723 Iteration 1 RMS(Cart)= 0.01961444 RMS(Int)= 0.00058614 Iteration 2 RMS(Cart)= 0.00019137 RMS(Int)= 0.00057593 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00057593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45106 -0.00016 0.00416 -0.00108 0.00307 3.45413 R2 3.46252 0.00180 0.01659 -0.00863 0.00796 3.47048 R3 3.51161 0.00216 0.01248 -0.00381 0.00866 3.52028 R4 3.19586 0.00040 -0.00567 -0.00780 -0.01347 3.18239 R5 2.64461 0.00004 0.00160 -0.00091 0.00069 2.64530 R6 2.64181 -0.00040 -0.00209 0.00126 -0.00083 2.64098 R7 2.62806 -0.00024 -0.00116 0.00074 -0.00042 2.62764 R8 2.04422 0.00014 0.00052 -0.00028 0.00024 2.04446 R9 2.63036 0.00029 0.00063 -0.00044 0.00019 2.63055 R10 2.04767 -0.00008 -0.00014 0.00010 -0.00004 2.04763 R11 2.62923 -0.00009 -0.00038 0.00032 -0.00006 2.62917 R12 2.04773 -0.00004 -0.00010 0.00008 -0.00003 2.04771 R13 2.62981 -0.00013 0.00021 -0.00021 0.00000 2.62982 R14 2.04734 -0.00002 -0.00008 0.00006 -0.00002 2.04732 R15 2.04382 0.00040 0.00060 -0.00023 0.00037 2.04418 R16 2.64851 -0.00038 -0.00239 0.00097 -0.00142 2.64709 R17 2.64466 -0.00224 -0.00376 0.00179 -0.00197 2.64269 R18 2.63054 -0.00179 -0.00297 0.00215 -0.00082 2.62972 R19 2.04889 -0.00126 -0.00256 0.00227 -0.00029 2.04860 R20 2.63511 -0.00195 -0.00238 0.00151 -0.00087 2.63424 R21 2.04786 -0.00014 -0.00029 0.00019 -0.00010 2.04776 R22 2.63197 -0.00191 -0.00340 0.00246 -0.00094 2.63103 R23 2.04743 -0.00005 -0.00003 0.00006 0.00003 2.04746 R24 2.63607 -0.00243 -0.00301 0.00188 -0.00113 2.63494 R25 2.04768 -0.00008 -0.00012 0.00009 -0.00003 2.04766 R26 2.04462 0.00032 0.00077 -0.00021 0.00056 2.04518 R27 2.64417 -0.00070 -0.00320 0.00203 -0.00118 2.64299 R28 2.64043 0.00008 0.00245 -0.00165 0.00079 2.64122 R29 2.63130 -0.00014 0.00024 -0.00021 0.00002 2.63132 R30 2.04606 0.00003 -0.00024 0.00003 -0.00021 2.04585 R31 2.63064 -0.00006 -0.00081 0.00067 -0.00013 2.63051 R32 2.04797 0.00000 0.00001 0.00003 0.00004 2.04801 R33 2.63091 0.00019 0.00121 -0.00078 0.00044 2.63135 R34 2.04779 -0.00003 -0.00006 0.00006 -0.00000 2.04779 R35 2.62830 -0.00026 -0.00103 0.00072 -0.00032 2.62799 R36 2.04821 -0.00009 -0.00038 0.00022 -0.00016 2.04805 R37 2.04970 0.00027 0.00082 -0.00034 0.00048 2.05018 R38 2.87788 -0.00522 -0.01070 0.00256 -0.00815 2.86973 R39 2.06296 -0.00412 -0.00902 0.00328 -0.00575 2.05722 R40 2.06783 -0.00042 -0.00120 0.00075 -0.00045 2.06737 R41 2.08440 -0.00134 -0.00391 0.00224 -0.00167 2.08273 R42 2.07370 -0.00175 -0.00378 0.00308 -0.00070 2.07300 A1 1.89658 0.00065 -0.01881 0.01306 -0.00582 1.89076 A2 1.84291 -0.00195 -0.00534 0.00014 -0.00524 1.83767 A3 1.88825 -0.00016 -0.00762 0.00889 0.00110 1.88935 A4 1.77876 0.00031 -0.00032 -0.00018 -0.00021 1.77856 A5 1.96693 -0.00054 0.01448 -0.01653 -0.00185 1.96508 A6 2.08006 0.00161 0.01360 -0.00329 0.01040 2.09046 A7 2.07656 0.00036 -0.00184 0.00091 -0.00094 2.07562 A8 2.12979 -0.00079 0.00149 -0.00031 0.00117 2.13096 A9 2.07683 0.00043 0.00037 -0.00060 -0.00023 2.07660 A10 2.10134 -0.00023 0.00033 0.00013 0.00046 2.10180 A11 2.08369 0.00007 0.00120 -0.00144 -0.00024 2.08345 A12 2.09815 0.00016 -0.00151 0.00129 -0.00022 2.09793 A13 2.09836 -0.00010 -0.00056 0.00026 -0.00030 2.09806 A14 2.08870 -0.00002 -0.00033 0.00017 -0.00016 2.08855 A15 2.09612 0.00012 0.00088 -0.00043 0.00045 2.09657 A16 2.09001 0.00010 -0.00037 0.00006 -0.00031 2.08970 A17 2.09578 0.00007 0.00092 -0.00041 0.00051 2.09629 A18 2.09739 -0.00017 -0.00055 0.00035 -0.00019 2.09720 A19 2.09696 -0.00001 0.00107 -0.00050 0.00056 2.09752 A20 2.09790 -0.00000 -0.00015 0.00002 -0.00013 2.09777 A21 2.08833 0.00001 -0.00091 0.00048 -0.00043 2.08790 A22 2.10284 -0.00019 -0.00085 0.00066 -0.00019 2.10266 A23 2.09813 -0.00005 0.00024 -0.00027 -0.00003 2.09810 A24 2.08220 0.00024 0.00061 -0.00039 0.00022 2.08242 A25 2.07649 0.00234 0.01299 -0.01181 0.00115 2.07764 A26 2.13154 -0.00183 -0.01042 0.00950 -0.00095 2.13059 A27 2.07494 -0.00051 -0.00247 0.00201 -0.00048 2.07446 A28 2.10421 -0.00004 0.00139 -0.00068 0.00072 2.10493 A29 2.09702 0.00066 0.00258 -0.00252 0.00007 2.09708 A30 2.08187 -0.00062 -0.00391 0.00319 -0.00072 2.08115 A31 2.09737 -0.00005 0.00022 -0.00066 -0.00044 2.09693 A32 2.08896 0.00005 -0.00087 0.00086 -0.00001 2.08895 A33 2.09683 -0.00001 0.00067 -0.00020 0.00047 2.09730 A34 2.08907 -0.00000 -0.00123 0.00093 -0.00030 2.08876 A35 2.09573 0.00011 0.00115 -0.00077 0.00038 2.09611 A36 2.09839 -0.00011 0.00009 -0.00016 -0.00007 2.09831 A37 2.09811 0.00021 0.00028 -0.00013 0.00015 2.09826 A38 2.09705 -0.00007 0.00068 -0.00045 0.00023 2.09728 A39 2.08802 -0.00014 -0.00096 0.00059 -0.00037 2.08765 A40 2.10261 0.00039 0.00187 -0.00148 0.00039 2.10300 A41 2.09760 -0.00013 0.00090 -0.00008 0.00081 2.09840 A42 2.08298 -0.00026 -0.00276 0.00157 -0.00120 2.08178 A43 2.16109 0.00122 0.01152 -0.00392 0.00770 2.16879 A44 2.05028 -0.00161 -0.01319 0.00542 -0.00769 2.04259 A45 2.07148 0.00040 0.00090 -0.00105 -0.00010 2.07138 A46 2.10547 -0.00035 -0.00198 0.00135 -0.00066 2.10481 A47 2.09682 0.00022 0.00189 -0.00097 0.00094 2.09776 A48 2.08089 0.00013 0.00009 -0.00038 -0.00028 2.08061 A49 2.09575 0.00021 0.00213 -0.00111 0.00102 2.09677 A50 2.09115 -0.00012 -0.00186 0.00105 -0.00081 2.09034 A51 2.09628 -0.00008 -0.00027 0.00006 -0.00021 2.09608 A52 2.09024 0.00007 -0.00008 -0.00012 -0.00019 2.09004 A53 2.09769 -0.00018 -0.00116 0.00071 -0.00046 2.09723 A54 2.09523 0.00011 0.00124 -0.00058 0.00066 2.09589 A55 2.09524 -0.00036 -0.00193 0.00092 -0.00101 2.09423 A56 2.09552 0.00023 0.00142 -0.00067 0.00076 2.09628 A57 2.09241 0.00013 0.00049 -0.00025 0.00025 2.09266 A58 2.10806 0.00003 0.00089 0.00007 0.00095 2.10901 A59 2.07849 0.00034 0.00301 -0.00244 0.00058 2.07907 A60 2.09661 -0.00037 -0.00390 0.00236 -0.00153 2.09509 A61 2.16672 0.00172 0.01012 -0.00716 -0.00139 2.16534 A62 1.94273 0.00152 -0.00018 0.01349 0.00899 1.95172 A63 2.07044 -0.00314 -0.02426 0.02263 -0.00683 2.06361 A64 1.90627 0.00014 0.00093 0.00146 0.00240 1.90867 A65 2.02203 -0.00148 -0.01277 0.00677 -0.00601 2.01602 A66 1.96081 0.00011 0.00859 -0.00672 0.00186 1.96267 A67 1.85642 0.00048 0.00226 -0.00109 0.00118 1.85760 A68 1.84663 0.00034 0.00050 0.00284 0.00335 1.84998 A69 1.86103 0.00058 0.00124 -0.00328 -0.00206 1.85897 D1 -1.41297 -0.00016 0.00453 -0.00665 -0.00207 -1.41505 D2 1.72906 -0.00024 -0.00063 -0.00257 -0.00316 1.72590 D3 2.97313 0.00010 0.01469 -0.01185 0.00284 2.97598 D4 -0.16802 0.00002 0.00952 -0.00777 0.00176 -0.16626 D5 0.72790 -0.00051 0.00631 -0.01342 -0.00717 0.72073 D6 -2.41325 -0.00059 0.00114 -0.00934 -0.00825 -2.42150 D7 3.12287 0.00116 -0.16977 0.14341 -0.02628 3.09659 D8 0.00391 0.00124 -0.17441 0.15958 -0.01474 -0.01083 D9 -1.21994 -0.00064 -0.18237 0.14814 -0.03426 -1.25420 D10 1.94428 -0.00056 -0.18701 0.16431 -0.02272 1.92156 D11 1.03029 0.00125 -0.15637 0.13385 -0.02259 1.00771 D12 -2.08867 0.00133 -0.16100 0.15002 -0.01104 -2.09972 D13 1.63905 -0.00021 0.07067 -0.07772 -0.00702 1.63203 D14 -1.53088 -0.00009 0.04849 -0.05897 -0.01048 -1.54135 D15 -0.34160 -0.00036 0.09326 -0.09200 0.00125 -0.34035 D16 2.77166 -0.00024 0.07107 -0.07326 -0.00220 2.76945 D17 -2.51829 -0.00095 0.06511 -0.06802 -0.00290 -2.52119 D18 0.59496 -0.00083 0.04292 -0.04927 -0.00636 0.58861 D19 -3.05631 -0.00119 -0.11360 0.13408 0.02143 -3.03488 D20 0.56758 -0.00051 -0.04184 0.06406 0.02131 0.58889 D21 -0.95893 -0.00081 -0.13340 0.14610 0.01375 -0.94518 D22 2.66497 -0.00013 -0.06163 0.07608 0.01363 2.67859 D23 1.12381 0.00043 -0.10942 0.12876 0.02014 1.14396 D24 -1.53548 0.00111 -0.03766 0.05874 0.02002 -1.51546 D25 -3.13151 -0.00011 -0.00313 0.00174 -0.00141 -3.13292 D26 0.00487 -0.00016 -0.00011 -0.00048 -0.00061 0.00426 D27 0.00966 -0.00003 0.00185 -0.00222 -0.00036 0.00929 D28 -3.13714 -0.00008 0.00487 -0.00444 0.00044 -3.13671 D29 3.13382 0.00012 0.00389 -0.00271 0.00114 3.13496 D30 -0.00358 0.00018 0.00420 -0.00241 0.00177 -0.00181 D31 -0.00734 0.00004 -0.00131 0.00137 0.00006 -0.00727 D32 3.13846 0.00010 -0.00099 0.00167 0.00069 3.13914 D33 -0.00641 0.00002 -0.00069 0.00122 0.00053 -0.00588 D34 3.13849 -0.00001 0.00149 -0.00049 0.00100 3.13949 D35 3.14044 0.00007 -0.00374 0.00347 -0.00028 3.14016 D36 0.00215 0.00004 -0.00156 0.00175 0.00019 0.00234 D37 0.00069 -0.00001 -0.00101 0.00063 -0.00038 0.00031 D38 -3.13846 -0.00006 -0.00041 -0.00023 -0.00063 -3.13909 D39 3.13896 0.00003 -0.00321 0.00236 -0.00085 3.13811 D40 -0.00018 -0.00003 -0.00260 0.00150 -0.00111 -0.00129 D41 0.00163 0.00001 0.00155 -0.00148 0.00008 0.00171 D42 -3.14114 -0.00008 -0.00033 -0.00049 -0.00083 3.14122 D43 3.14078 0.00006 0.00095 -0.00062 0.00033 3.14111 D44 -0.00200 -0.00002 -0.00094 0.00037 -0.00057 -0.00257 D45 0.00175 -0.00003 -0.00038 0.00047 0.00008 0.00183 D46 3.13918 -0.00009 -0.00069 0.00017 -0.00053 3.13864 D47 -3.13867 0.00006 0.00150 -0.00051 0.00098 -3.13769 D48 -0.00124 -0.00000 0.00118 -0.00081 0.00036 -0.00088 D49 -3.10837 0.00027 -0.01063 0.01482 0.00420 -3.10417 D50 0.04752 0.00032 -0.01889 0.01604 -0.00282 0.04470 D51 0.01134 0.00017 -0.00625 -0.00071 -0.00697 0.00436 D52 -3.11595 0.00023 -0.01451 0.00050 -0.01399 -3.12995 D53 3.11526 -0.00026 0.00425 -0.01043 -0.00615 3.10912 D54 -0.02601 -0.00017 0.00603 -0.01367 -0.00762 -0.03363 D55 -0.00372 -0.00022 -0.00055 0.00590 0.00535 0.00163 D56 3.13819 -0.00012 0.00124 0.00266 0.00389 -3.14111 D57 -0.01030 -0.00003 0.00796 -0.00402 0.00393 -0.00637 D58 3.13814 -0.00001 0.00349 -0.00284 0.00064 3.13878 D59 3.11711 -0.00007 0.01615 -0.00528 0.01090 3.12801 D60 -0.01764 -0.00005 0.01168 -0.00409 0.00760 -0.01003 D61 0.00149 -0.00007 -0.00278 0.00361 0.00082 0.00231 D62 -3.13706 0.00003 -0.00457 0.00282 -0.00175 -3.13881 D63 3.13621 -0.00009 0.00171 0.00242 0.00413 3.14034 D64 -0.00234 0.00001 -0.00008 0.00164 0.00156 -0.00078 D65 0.00610 0.00002 -0.00400 0.00157 -0.00244 0.00366 D66 -3.13361 0.00005 -0.00600 0.00266 -0.00334 -3.13695 D67 -3.13854 -0.00007 -0.00221 0.00235 0.00014 -3.13840 D68 0.00494 -0.00005 -0.00422 0.00345 -0.00077 0.00417 D69 -0.00496 0.00012 0.00567 -0.00637 -0.00070 -0.00565 D70 3.13632 0.00003 0.00391 -0.00316 0.00076 3.13708 D71 3.13476 0.00010 0.00767 -0.00746 0.00020 3.13497 D72 -0.00714 0.00001 0.00590 -0.00425 0.00166 -0.00549 D73 3.12875 -0.00015 -0.02109 0.01623 -0.00464 3.12411 D74 -0.01720 -0.00001 -0.02271 0.01729 -0.00525 -0.02245 D75 0.01582 -0.00023 0.00182 -0.00282 -0.00102 0.01480 D76 -3.13013 -0.00010 0.00020 -0.00177 -0.00163 -3.13177 D77 -3.13286 0.00003 0.01545 -0.01289 0.00278 -3.13008 D78 0.00174 -0.00011 0.01720 -0.01439 0.00298 0.00472 D79 -0.01810 0.00016 -0.00513 0.00481 -0.00033 -0.01843 D80 3.11649 0.00002 -0.00338 0.00331 -0.00013 3.11636 D81 -0.00460 0.00013 0.00061 0.00020 0.00085 -0.00376 D82 3.13727 0.00016 0.00163 -0.00059 0.00104 3.13831 D83 3.14131 -0.00000 0.00221 -0.00084 0.00145 -3.14043 D84 -0.00000 0.00003 0.00323 -0.00163 0.00164 0.00164 D85 -0.00465 0.00004 0.00017 0.00052 0.00067 -0.00398 D86 -3.13858 0.00000 0.00011 -0.00012 -0.00003 -3.13861 D87 3.13666 0.00002 -0.00086 0.00131 0.00048 3.13713 D88 0.00273 -0.00003 -0.00092 0.00067 -0.00023 0.00251 D89 0.00242 -0.00011 -0.00342 0.00144 -0.00200 0.00041 D90 -3.13324 -0.00003 -0.00086 -0.00004 -0.00088 -3.13413 D91 3.13635 -0.00007 -0.00337 0.00208 -0.00131 3.13505 D92 0.00069 0.00001 -0.00081 0.00060 -0.00019 0.00051 D93 0.00914 0.00000 0.00594 -0.00414 0.00184 0.01098 D94 -3.12538 0.00014 0.00415 -0.00260 0.00163 -3.12375 D95 -3.13837 -0.00008 0.00339 -0.00267 0.00072 -3.13765 D96 0.01029 0.00006 0.00160 -0.00113 0.00051 0.01080 D97 3.10015 -0.00001 -0.00711 -0.00557 -0.01243 3.08772 D98 -1.08804 -0.00030 -0.01215 -0.00126 -0.01317 -1.10121 D99 1.05679 -0.00060 -0.01353 -0.00597 -0.01925 1.03755 D100 -0.55616 0.00056 -0.07404 0.06606 -0.00822 -0.56438 D101 1.53884 0.00028 -0.07908 0.07037 -0.00896 1.52988 D102 -2.59951 -0.00003 -0.08046 0.06565 -0.01504 -2.61455 Item Value Threshold Converged? Maximum Force 0.005222 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.113315 0.001800 NO RMS Displacement 0.019600 0.001200 NO Predicted change in Energy=-3.801681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039378 -0.172798 -0.000322 2 6 0 -0.047352 -0.081722 1.823191 3 6 0 1.135328 -0.193511 2.563665 4 6 0 1.104227 -0.138890 3.952732 5 6 0 -0.105057 0.034802 4.619972 6 6 0 -1.284329 0.153377 3.891299 7 6 0 -1.256388 0.096654 2.501098 8 1 0 -2.181940 0.187656 1.948627 9 1 0 -2.229703 0.288440 4.402930 10 1 0 -0.127106 0.079462 5.702426 11 1 0 2.026881 -0.228708 4.513755 12 1 0 2.075411 -0.327179 2.045163 13 6 0 0.543529 1.474146 -0.637613 14 6 0 0.732990 1.641234 -2.015427 15 6 0 1.157838 2.862762 -2.529129 16 6 0 1.392506 3.938295 -1.673945 17 6 0 1.202415 3.783472 -0.303419 18 6 0 0.783604 2.557869 0.213020 19 1 0 0.644703 2.453313 1.281230 20 1 0 1.378342 4.615484 0.368101 21 1 0 1.720784 4.889769 -2.074993 22 1 0 1.302152 2.974793 -3.597244 23 1 0 0.542653 0.818354 -2.695024 24 6 0 -1.730454 -0.280542 -0.571545 25 6 0 -2.507424 0.822443 -0.940124 26 6 0 -3.818741 0.651690 -1.376211 27 6 0 -4.368865 -0.624650 -1.453715 28 6 0 -3.601316 -1.730664 -1.098021 29 6 0 -2.290550 -1.557531 -0.666883 30 1 0 -1.686445 -2.419910 -0.405381 31 1 0 -4.021539 -2.727563 -1.162760 32 1 0 -5.388423 -0.758261 -1.795664 33 1 0 -4.409736 1.516093 -1.655615 34 1 0 -2.095020 1.821895 -0.884586 35 6 0 1.127950 -1.388456 -0.416512 36 6 0 1.573499 -1.681005 -1.838496 37 1 0 2.321806 -2.478978 -1.827138 38 1 0 0.778041 -2.009311 -2.527087 39 1 0 2.058729 -0.818268 -2.311373 40 1 0 1.108343 -2.210807 0.296561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827845 0.000000 3 C 2.788470 1.399833 0.000000 4 C 4.094104 2.421641 1.390488 0.000000 5 C 4.627211 2.799802 2.412278 1.392029 0.000000 6 C 4.123507 2.421250 2.781670 2.407154 1.391297 7 C 2.829968 1.397549 2.410066 2.781227 2.412264 8 H 2.977009 2.155171 3.395266 3.862895 3.387166 9 H 4.974947 3.399224 3.865050 3.391221 2.150712 10 H 5.710752 3.883401 3.394124 2.150648 1.083599 11 H 4.932564 3.400468 2.144518 1.083561 2.150786 12 H 2.890203 2.148405 1.081881 2.148830 3.393392 13 C 1.836500 2.970762 3.657797 4.897706 5.489497 14 C 2.798653 4.279311 4.949368 6.239036 6.878333 15 C 4.106147 5.391212 5.939516 7.143340 7.791143 16 C 4.640372 5.519392 5.924128 6.954569 7.556014 17 C 4.134803 4.585207 4.903169 5.788729 6.324697 18 C 2.838297 3.201653 3.635840 4.621770 5.155271 19 H 2.984167 2.683108 2.981783 3.750680 4.190291 20 H 4.985600 5.119925 5.292068 5.960603 6.423514 21 H 5.723720 6.560326 6.906492 7.874073 8.469177 22 H 4.943660 6.367462 6.929847 8.169231 8.840047 23 H 2.914976 4.644622 5.387852 6.739758 7.385300 24 C 1.862850 2.933790 4.248508 5.340839 5.449147 25 C 2.891355 3.808593 5.155419 6.156965 6.107898 26 C 4.178269 4.999744 6.385905 7.297825 7.079986 27 C 4.663596 5.450537 6.827984 7.708460 7.450142 28 C 4.109324 4.887039 6.181147 7.084206 6.930811 29 C 2.791120 3.662024 4.902411 5.905750 5.938244 30 H 2.862176 3.622193 4.662027 5.655444 5.812106 31 H 4.936510 5.631211 6.848426 7.690445 7.510624 32 H 5.746916 6.486976 7.866513 8.693801 8.348850 33 H 5.038548 5.803921 7.174455 8.037183 7.752901 34 H 3.052274 3.892140 5.136871 6.122050 6.119952 35 C 1.684051 2.846956 3.210825 4.544476 5.377001 36 C 2.829682 4.311939 4.667296 6.011377 6.890091 37 H 3.723600 4.968365 5.090210 6.353377 7.333074 38 H 3.209820 4.829264 5.416690 6.752253 7.485901 39 H 3.136139 4.698159 5.000898 6.372726 7.311172 40 H 2.320411 2.863431 3.034793 4.202433 5.020655 6 7 8 9 10 6 C 0.000000 7 C 1.391638 0.000000 8 H 2.140294 1.081736 0.000000 9 H 1.083393 2.145015 2.456836 0.000000 10 H 2.150537 3.394713 4.280778 2.480580 0.000000 11 H 3.390804 3.864777 4.946455 4.289316 2.479429 12 H 3.863548 3.389454 4.289454 4.946924 4.288591 13 C 5.059302 3.871523 3.971382 5.873993 6.526177 14 C 6.416596 5.171301 5.130636 7.197424 7.921120 15 C 7.384229 6.227602 6.193594 8.133634 8.783868 16 C 7.243134 6.261456 6.321945 7.960543 8.462308 17 C 6.079239 5.244393 5.427289 6.792968 7.180355 18 C 4.856713 3.931215 4.174290 5.637879 6.091426 19 H 3.977855 3.264364 3.683550 4.763812 5.077188 20 H 6.277988 5.649009 5.897400 6.929729 7.162185 21 H 8.189063 7.264855 7.316464 8.873673 9.329630 22 H 8.410027 7.212461 7.117845 9.148403 9.844267 23 H 6.867293 5.545907 5.420764 7.638568 8.456460 24 C 4.506028 3.131797 2.602751 5.031738 6.485602 25 C 5.028545 3.732810 2.975530 5.376850 7.095168 26 C 5.866704 4.680517 3.734834 6.004619 8.003918 27 C 6.220038 5.084126 4.125338 6.301590 8.348571 28 C 5.814754 4.668130 3.869967 6.018186 7.848106 29 C 4.971591 3.720473 3.146166 5.395768 6.923029 30 H 5.024437 3.868548 3.547713 5.545281 6.781129 31 H 6.429281 5.389444 4.643635 6.579046 8.377158 32 H 7.072215 6.022188 5.019562 7.035315 9.198075 33 H 6.511023 5.407095 4.440538 6.554818 8.633979 34 H 5.123499 3.891351 3.271908 5.507036 7.092071 35 C 5.172386 4.050070 4.362726 6.108423 6.416490 36 C 6.660532 5.477263 5.651329 7.569574 7.928228 37 H 7.254931 6.178267 6.453763 8.196864 8.320884 38 H 7.079991 5.818645 5.798290 7.896285 8.538568 39 H 7.112895 5.914978 6.094486 8.043464 8.354925 40 H 4.923047 3.971941 4.394077 5.852440 5.999587 11 12 13 14 15 11 H 0.000000 12 H 2.471031 0.000000 13 C 5.624645 3.576132 0.000000 14 C 6.913830 4.707986 1.400780 0.000000 15 C 7.740454 5.651708 2.425585 1.391588 0.000000 16 C 7.486920 5.700210 2.804778 2.414138 1.393980 17 C 6.323172 4.814085 2.424625 2.782178 2.409041 18 C 5.273241 3.653631 1.398452 2.410136 2.784311 19 H 4.421863 3.218952 2.156609 3.396353 3.866496 20 H 6.408841 5.265772 3.402408 3.865727 3.393316 21 H 8.348898 6.657176 3.888248 3.395918 2.152186 22 H 8.750769 6.583138 3.403949 2.145803 1.083627 23 H 7.434095 5.111846 2.159399 1.084073 2.141396 24 C 6.323016 4.618869 2.873029 3.441886 4.696246 25 C 7.170051 5.588913 3.134413 3.510979 4.485753 26 C 8.344944 6.885130 4.500151 4.701707 5.566363 27 C 8.756314 7.338892 5.403941 5.610586 6.622915 28 C 8.088541 6.638871 5.259517 5.567544 6.767361 29 C 6.873499 5.284939 4.150172 4.603527 5.907481 30 H 6.541258 4.953408 4.493372 4.993877 6.364501 31 H 8.663168 7.295575 6.226555 6.512985 7.742393 32 H 9.750688 8.405153 6.443041 6.578569 7.516868 33 H 9.084905 7.690939 5.056968 5.156817 5.794344 34 H 7.094865 5.531224 2.672801 3.051079 3.790648 35 C 5.143989 2.843209 2.930004 3.448412 4.747304 36 C 6.531907 4.143376 3.529580 3.431476 4.614711 37 H 6.734806 4.436853 4.494933 4.419947 5.511968 38 H 7.369098 5.041647 3.969833 3.686503 4.886854 39 H 6.850618 4.384160 3.217525 2.809683 3.795919 40 H 4.749437 2.746067 3.843251 4.508259 5.807588 16 17 18 19 20 16 C 0.000000 17 C 1.392281 0.000000 18 C 2.415983 1.394351 0.000000 19 H 3.390787 2.142773 1.082265 0.000000 20 H 2.151450 1.083574 2.147450 2.459067 0.000000 21 H 1.083471 2.151993 3.398686 4.284682 2.482178 22 H 2.153040 3.393110 3.867923 4.950120 4.292043 23 H 3.391001 3.866134 3.397160 4.300477 4.949677 24 C 5.363464 5.018946 3.872029 4.067937 5.875254 25 C 5.045441 4.789153 3.895165 4.186891 5.585498 26 C 6.168266 6.014228 5.228838 5.498197 6.764906 27 C 7.352711 7.196796 6.281271 6.487653 7.988016 28 C 7.576744 7.356149 6.271991 6.418347 8.198786 29 C 6.692023 6.392122 5.211638 5.338326 7.255210 30 H 7.177463 6.843819 5.591230 5.659259 7.712844 31 H 8.602724 8.391766 7.274473 7.388395 9.242434 32 H 8.249452 8.142068 7.288721 7.495338 8.907756 33 H 6.287560 6.202070 5.616749 5.920371 6.870480 34 H 4.155126 3.880543 3.167471 3.549018 4.630076 35 C 5.479544 5.173701 4.011031 4.227889 6.060166 36 C 5.624621 5.688117 4.775008 5.261932 6.674797 37 H 6.486020 6.541639 5.647844 6.066475 7.486026 38 H 6.039821 6.219416 5.326101 5.868225 7.254680 39 H 4.845107 5.093248 4.404181 5.060584 6.096570 40 H 6.463366 6.024966 4.780451 4.789421 6.832003 21 22 23 24 25 21 H 0.000000 22 H 2.481861 0.000000 23 H 4.283556 2.457859 0.000000 24 C 6.395585 5.380405 3.299053 0.000000 25 C 5.975684 5.119156 3.518900 1.398609 0.000000 26 C 7.009703 6.045936 4.559474 2.424352 1.392437 27 C 8.238848 7.050612 5.267458 2.803185 2.413051 28 C 8.550401 7.240956 5.120585 2.424903 2.782066 29 C 7.722775 6.483555 4.217253 1.397676 2.405405 30 H 8.235789 6.944244 4.549472 2.146263 3.387154 31 H 9.582807 8.172225 5.979399 3.403897 3.865832 32 H 9.084002 7.870526 6.202598 3.886826 3.395693 33 H 7.010053 6.206722 5.108167 3.403183 2.147527 34 H 5.038778 4.497607 3.352924 2.156651 1.082620 35 C 6.520592 5.402347 3.225555 3.069525 4.286979 36 C 6.576677 4.984303 2.836032 3.805597 4.871166 37 H 7.397370 5.823795 3.845908 4.778122 5.916725 38 H 6.977854 5.124570 2.842411 3.620129 4.618610 39 H 5.722916 4.075928 2.263671 4.204053 5.042024 40 H 7.511161 6.487660 4.294812 3.540947 4.878911 26 27 28 29 30 26 C 0.000000 27 C 1.392008 0.000000 28 C 2.408376 1.392450 0.000000 29 C 2.778340 2.410138 1.390670 0.000000 30 H 3.863150 3.393721 2.149777 1.084907 0.000000 31 H 3.392056 2.151170 1.083783 2.147369 2.474053 32 H 2.151234 1.083642 2.150819 3.392609 4.289359 33 H 1.083760 2.150631 3.392033 3.862086 4.946870 34 H 2.140628 3.388194 3.864603 3.392071 4.288296 35 C 5.436264 5.645721 4.790356 3.431823 2.997472 36 C 5.893338 6.047779 5.227761 4.039653 3.636900 37 H 6.907295 6.952917 6.014562 4.844490 4.253347 38 H 5.434689 5.436916 4.615045 3.616727 3.277792 39 H 6.130249 6.487451 5.860102 4.708193 4.497154 40 H 5.938705 5.964828 4.935209 3.592697 2.889168 31 32 33 34 35 31 H 0.000000 32 H 2.479332 0.000000 33 H 4.289781 2.479946 0.000000 34 H 4.948376 4.281796 2.458844 0.000000 35 C 5.372832 6.690465 6.374774 4.573071 0.000000 36 C 5.732047 7.022937 6.786309 5.161229 1.518597 37 H 6.382885 7.899967 7.829666 6.236526 2.145786 38 H 5.041155 6.334460 6.332533 5.062650 2.227650 39 H 6.475676 7.465228 6.907988 5.124433 2.186770 40 H 5.358391 6.978200 6.939019 5.283875 1.088632 36 37 38 39 40 36 C 0.000000 37 H 1.094007 0.000000 38 H 1.102133 1.758899 0.000000 39 H 1.096984 1.749757 1.762180 0.000000 40 H 2.248451 2.460590 2.850033 3.105434 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 -0.054343 0.033880 0.775048 2 6 0 -1.772659 0.141038 0.161105 3 6 0 -2.633941 1.091429 0.721890 4 6 0 -3.950294 1.193059 0.285604 5 6 0 -4.421836 0.353438 -0.719597 6 6 0 -3.570469 -0.589458 -1.286896 7 6 0 -2.253250 -0.694953 -0.850476 8 1 0 -1.604245 -1.434835 -1.299383 9 1 0 -3.929696 -1.246948 -2.069458 10 1 0 -5.447305 0.435623 -1.059958 11 1 0 -4.606906 1.931850 0.729624 12 1 0 -2.267212 1.744937 1.502213 13 6 0 0.933977 1.348665 -0.041833 14 6 0 2.280920 1.504448 0.309823 15 6 0 3.048123 2.518292 -0.255894 16 6 0 2.482513 3.387292 -1.187615 17 6 0 1.145821 3.237553 -1.547167 18 6 0 0.374311 2.226472 -0.975588 19 1 0 -0.664289 2.126583 -1.263043 20 1 0 0.699281 3.905910 -2.273825 21 1 0 3.081254 4.174777 -1.629524 22 1 0 4.088020 2.626900 0.028827 23 1 0 2.739066 0.829046 1.023369 24 6 0 0.647560 -1.509688 0.003724 25 6 0 1.367815 -1.533468 -1.194932 26 6 0 1.876580 -2.730347 -1.692444 27 6 0 1.675630 -3.918488 -0.995575 28 6 0 0.967925 -3.905015 0.203546 29 6 0 0.464587 -2.707556 0.700238 30 1 0 -0.072593 -2.693550 1.642717 31 1 0 0.814037 -4.825608 0.754375 32 1 0 2.073751 -4.849758 -1.380953 33 1 0 2.430131 -2.733737 -2.624166 34 1 0 1.532002 -0.618411 -1.749710 35 6 0 -0.082320 0.192772 2.451353 36 6 0 1.161305 0.289699 3.317459 37 1 0 0.866264 0.441077 4.359999 38 1 0 1.818679 -0.594832 3.304762 39 1 0 1.789857 1.149081 3.053341 40 1 0 -0.978738 -0.247402 2.884713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2989518 0.2847422 0.2013173 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 1714.0919101163 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999980 0.002838 -0.001592 0.005416 Ang= 0.72 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. Inv3: Mode=1 IEnd= 26551875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2216 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2386 1220. Error on total polarization charges = 0.01973 SCF Done: E(RB3LYP) = -1115.11575956 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000227020 0.003901490 0.001272792 2 6 -0.001206877 -0.000911829 0.000323354 3 6 -0.000005622 -0.000113119 -0.000062146 4 6 0.000159411 0.000105241 -0.000121395 5 6 -0.000248240 0.000038387 -0.000114621 6 6 0.000063879 0.000211537 0.000173809 7 6 0.000101120 0.000384226 -0.000219491 8 1 -0.000191565 -0.000177723 -0.000213232 9 1 0.000009982 -0.000054995 0.000037972 10 1 -0.000090669 -0.000050714 -0.000034972 11 1 -0.000032863 -0.000023001 -0.000052610 12 1 -0.000004563 -0.000215052 -0.000126029 13 6 0.001108967 0.000248439 -0.000548711 14 6 -0.000609514 0.000822147 -0.000920062 15 6 0.000056346 -0.000118834 0.001290641 16 6 -0.000234983 -0.001279724 0.000355978 17 6 -0.000227759 -0.001467352 -0.000667734 18 6 0.000277264 0.000340909 -0.001425703 19 1 -0.000139563 0.000007834 0.000106208 20 1 0.000031475 -0.000055853 -0.000028851 21 1 -0.000117174 0.000024580 0.000086251 22 1 -0.000022497 0.000039759 0.000098737 23 1 -0.000479933 0.001692438 0.000235410 24 6 -0.002097607 0.000093313 -0.000360655 25 6 0.000155808 -0.000144114 0.001157241 26 6 0.000021567 -0.000205345 -0.000001210 27 6 0.000125022 0.000084765 -0.000031742 28 6 0.000009081 -0.000295278 0.000043136 29 6 0.000487384 0.000308937 0.000195649 30 1 -0.000068430 -0.000268203 -0.000180196 31 1 0.000014230 0.000030516 0.000003233 32 1 0.000026123 0.000101432 -0.000016226 33 1 0.000017553 -0.000005308 -0.000093873 34 1 0.000175888 0.000194933 0.000003955 35 6 0.001972356 -0.002382019 -0.000694168 36 6 0.000737332 -0.000331964 0.001086296 37 1 -0.000301522 0.000142758 0.000025193 38 1 0.000248040 -0.000006692 0.000820703 39 1 -0.000534678 -0.001409517 0.000956292 40 1 0.001042251 0.000742994 -0.002359220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901490 RMS 0.000734648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004429960 RMS 0.000704832 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= -2.41D-05 DEPred=-3.80D-05 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 9.20D-02 DXNew= 1.3541D+00 2.7589D-01 Trust test= 6.33D-01 RLast= 9.20D-02 DXMaxT set to 8.05D-01 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00281 0.00436 0.00775 0.01068 Eigenvalues --- 0.01078 0.01676 0.01713 0.01838 0.02111 Eigenvalues --- 0.02120 0.02160 0.02167 0.02172 0.02177 Eigenvalues --- 0.02194 0.02200 0.02204 0.02210 0.02214 Eigenvalues --- 0.02215 0.02221 0.02224 0.02225 0.02234 Eigenvalues --- 0.02282 0.02324 0.02355 0.02364 0.02381 Eigenvalues --- 0.02384 0.02405 0.02427 0.06064 0.06305 Eigenvalues --- 0.06383 0.07060 0.08607 0.14366 0.15070 Eigenvalues --- 0.15869 0.15954 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16019 Eigenvalues --- 0.16061 0.16105 0.16664 0.17384 0.20164 Eigenvalues --- 0.21993 0.21999 0.22000 0.22001 0.22013 Eigenvalues --- 0.22081 0.23249 0.23482 0.23577 0.23834 Eigenvalues --- 0.25011 0.25103 0.25444 0.25664 0.26126 Eigenvalues --- 0.31928 0.33490 0.34704 0.34905 0.35445 Eigenvalues --- 0.35566 0.35591 0.35639 0.35645 0.35669 Eigenvalues --- 0.35672 0.35674 0.35685 0.35739 0.35751 Eigenvalues --- 0.35782 0.35790 0.35802 0.35842 0.36237 Eigenvalues --- 0.42076 0.42228 0.42473 0.42580 0.43253 Eigenvalues --- 0.44038 0.45998 0.46104 0.46464 0.46547 Eigenvalues --- 0.46770 0.47178 0.47530 0.47616 0.47792 Eigenvalues --- 0.48216 0.49476 0.49985 0.92986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-7.11619080D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.21015 0.40508 -2.00000 0.46772 2.30045 RFO-DIIS coefs: 0.00380 -0.38720 Iteration 1 RMS(Cart)= 0.05948719 RMS(Int)= 0.00140654 Iteration 2 RMS(Cart)= 0.00192135 RMS(Int)= 0.00069164 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00069164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45413 -0.00038 0.00044 0.00010 0.00054 3.45467 R2 3.47048 0.00063 0.00144 -0.00350 -0.00207 3.46842 R3 3.52028 0.00086 0.00011 0.00077 0.00087 3.52115 R4 3.18239 0.00443 0.00612 -0.01362 -0.00750 3.17490 R5 2.64530 -0.00028 0.00034 -0.00044 -0.00009 2.64521 R6 2.64098 -0.00012 -0.00042 0.00058 0.00017 2.64115 R7 2.62764 -0.00008 -0.00022 0.00040 0.00017 2.62782 R8 2.04446 0.00008 0.00013 -0.00013 -0.00001 2.04445 R9 2.63055 0.00030 -0.00004 -0.00026 -0.00029 2.63026 R10 2.04763 -0.00005 -0.00002 0.00007 0.00005 2.04768 R11 2.62917 -0.00016 0.00007 0.00026 0.00033 2.62950 R12 2.04771 -0.00003 -0.00001 0.00005 0.00003 2.04774 R13 2.62982 -0.00002 -0.00007 -0.00020 -0.00026 2.62955 R14 2.04732 0.00000 -0.00005 0.00003 -0.00002 2.04730 R15 2.04418 0.00026 -0.00008 -0.00006 -0.00014 2.04404 R16 2.64709 0.00030 -0.00007 0.00063 0.00056 2.64765 R17 2.64269 -0.00136 -0.00027 0.00079 0.00052 2.64321 R18 2.62972 -0.00126 -0.00059 0.00129 0.00069 2.63041 R19 2.04860 -0.00135 -0.00034 0.00151 0.00117 2.04977 R20 2.63424 -0.00154 -0.00033 0.00094 0.00061 2.63485 R21 2.04776 -0.00010 -0.00008 0.00012 0.00004 2.04780 R22 2.63103 -0.00148 -0.00054 0.00151 0.00097 2.63200 R23 2.04746 -0.00005 -0.00003 0.00003 0.00000 2.04747 R24 2.63494 -0.00183 -0.00035 0.00117 0.00082 2.63576 R25 2.04766 -0.00005 -0.00008 0.00006 -0.00002 2.04764 R26 2.04518 0.00012 -0.00016 -0.00006 -0.00021 2.04497 R27 2.64299 -0.00066 -0.00027 0.00098 0.00071 2.64370 R28 2.64122 -0.00015 0.00069 -0.00111 -0.00042 2.64081 R29 2.63132 -0.00007 -0.00008 -0.00021 -0.00029 2.63103 R30 2.04585 0.00025 -0.00006 0.00012 0.00006 2.04591 R31 2.63051 -0.00004 -0.00017 0.00056 0.00039 2.63090 R32 2.04801 0.00001 -0.00004 0.00004 0.00000 2.04801 R33 2.63135 0.00011 0.00008 -0.00043 -0.00035 2.63100 R34 2.04779 -0.00003 -0.00001 0.00005 0.00004 2.04783 R35 2.62799 -0.00007 -0.00018 0.00047 0.00029 2.62828 R36 2.04805 -0.00003 -0.00007 0.00013 0.00006 2.04811 R37 2.05018 0.00013 0.00010 -0.00004 0.00006 2.05024 R38 2.86973 -0.00235 0.00172 -0.00136 0.00036 2.87009 R39 2.05722 -0.00213 0.00068 0.00027 0.00095 2.05816 R40 2.06737 -0.00031 -0.00031 0.00034 0.00003 2.06741 R41 2.08273 -0.00069 -0.00058 0.00117 0.00059 2.08332 R42 2.07300 -0.00176 -0.00039 0.00206 0.00167 2.07467 A1 1.89076 0.00072 -0.00415 0.00842 0.00426 1.89502 A2 1.83767 -0.00142 0.00199 -0.00186 0.00009 1.83776 A3 1.88935 -0.00047 -0.00269 0.00610 0.00335 1.89269 A4 1.77856 -0.00023 -0.00032 -0.00314 -0.00339 1.77517 A5 1.96508 0.00029 0.00339 -0.01054 -0.00707 1.95801 A6 2.09046 0.00107 0.00127 0.00202 0.00320 2.09367 A7 2.07562 0.00029 -0.00113 0.00081 -0.00034 2.07528 A8 2.13096 -0.00070 0.00106 -0.00034 0.00070 2.13167 A9 2.07660 0.00041 0.00011 -0.00047 -0.00036 2.07624 A10 2.10180 -0.00027 0.00014 0.00023 0.00037 2.10217 A11 2.08345 0.00002 0.00039 -0.00114 -0.00075 2.08270 A12 2.09793 0.00024 -0.00052 0.00090 0.00038 2.09831 A13 2.09806 -0.00003 -0.00024 0.00008 -0.00016 2.09790 A14 2.08855 -0.00002 0.00005 0.00007 0.00012 2.08867 A15 2.09657 0.00004 0.00019 -0.00015 0.00004 2.09661 A16 2.08970 0.00013 0.00001 -0.00005 -0.00004 2.08966 A17 2.09629 0.00002 0.00002 -0.00015 -0.00014 2.09615 A18 2.09720 -0.00016 -0.00003 0.00021 0.00018 2.09737 A19 2.09752 -0.00014 0.00024 -0.00019 0.00005 2.09757 A20 2.09777 0.00003 0.00001 0.00003 0.00004 2.09781 A21 2.08790 0.00011 -0.00025 0.00016 -0.00009 2.08780 A22 2.10266 -0.00011 -0.00026 0.00042 0.00015 2.10281 A23 2.09810 -0.00005 0.00024 -0.00019 0.00005 2.09815 A24 2.08242 0.00016 0.00003 -0.00023 -0.00020 2.08222 A25 2.07764 0.00271 0.00235 -0.00809 -0.00573 2.07191 A26 2.13059 -0.00214 -0.00151 0.00661 0.00511 2.13569 A27 2.07446 -0.00056 -0.00059 0.00111 0.00053 2.07499 A28 2.10493 -0.00015 0.00031 -0.00022 0.00009 2.10502 A29 2.09708 0.00077 0.00046 -0.00160 -0.00114 2.09595 A30 2.08115 -0.00062 -0.00078 0.00181 0.00103 2.08218 A31 2.09693 0.00011 0.00012 -0.00052 -0.00041 2.09652 A32 2.08895 -0.00001 -0.00027 0.00052 0.00024 2.08919 A33 2.09730 -0.00011 0.00015 0.00001 0.00016 2.09746 A34 2.08876 0.00003 -0.00025 0.00046 0.00021 2.08898 A35 2.09611 0.00008 0.00012 -0.00041 -0.00029 2.09582 A36 2.09831 -0.00010 0.00013 -0.00006 0.00007 2.09839 A37 2.09826 0.00020 0.00014 0.00004 0.00018 2.09844 A38 2.09728 -0.00010 0.00014 -0.00022 -0.00008 2.09719 A39 2.08765 -0.00010 -0.00028 0.00018 -0.00010 2.08755 A40 2.10300 0.00037 0.00028 -0.00090 -0.00062 2.10238 A41 2.09840 -0.00020 -0.00007 0.00008 0.00000 2.09841 A42 2.08178 -0.00017 -0.00020 0.00082 0.00061 2.08239 A43 2.16879 -0.00037 0.00013 -0.00069 -0.00052 2.16827 A44 2.04259 -0.00017 -0.00028 0.00163 0.00139 2.04398 A45 2.07138 0.00054 -0.00022 -0.00057 -0.00077 2.07061 A46 2.10481 -0.00028 -0.00012 0.00067 0.00054 2.10534 A47 2.09776 0.00006 0.00024 -0.00037 -0.00012 2.09763 A48 2.08061 0.00022 -0.00012 -0.00031 -0.00042 2.08019 A49 2.09677 0.00003 0.00037 -0.00053 -0.00017 2.09660 A50 2.09034 -0.00000 -0.00039 0.00049 0.00010 2.09044 A51 2.09608 -0.00003 0.00002 0.00004 0.00006 2.09614 A52 2.09004 0.00011 -0.00007 -0.00006 -0.00013 2.08991 A53 2.09723 -0.00015 -0.00005 0.00032 0.00026 2.09749 A54 2.09589 0.00005 0.00012 -0.00025 -0.00013 2.09576 A55 2.09423 -0.00020 -0.00020 0.00026 0.00006 2.09429 A56 2.09628 0.00011 0.00016 -0.00023 -0.00007 2.09621 A57 2.09266 0.00010 0.00004 -0.00003 0.00001 2.09267 A58 2.10901 -0.00019 0.00020 0.00028 0.00047 2.10948 A59 2.07907 0.00035 0.00070 -0.00192 -0.00123 2.07784 A60 2.09509 -0.00016 -0.00088 0.00164 0.00076 2.09584 A61 2.16534 0.00339 0.00504 -0.00190 -0.00229 2.16304 A62 1.95172 0.00004 -0.00200 0.01275 0.00518 1.95690 A63 2.06361 -0.00318 0.00072 0.01606 0.01066 2.07427 A64 1.90867 -0.00001 -0.00126 0.00103 -0.00023 1.90843 A65 2.01602 -0.00058 -0.00094 0.00375 0.00281 2.01883 A66 1.96267 0.00005 0.00116 -0.00417 -0.00302 1.95965 A67 1.85760 0.00011 0.00034 -0.00057 -0.00024 1.85736 A68 1.84998 0.00001 -0.00198 0.00208 0.00008 1.85006 A69 1.85897 0.00047 0.00259 -0.00206 0.00054 1.85951 D1 -1.41505 -0.00053 0.00551 -0.01058 -0.00507 -1.42012 D2 1.72590 -0.00061 0.00510 -0.00853 -0.00342 1.72248 D3 2.97598 0.00006 0.00660 -0.00959 -0.00299 2.97299 D4 -0.16626 -0.00002 0.00619 -0.00753 -0.00134 -0.16760 D5 0.72073 -0.00004 0.00558 -0.01464 -0.00907 0.71166 D6 -2.42150 -0.00011 0.00517 -0.01259 -0.00742 -2.42893 D7 3.09659 0.00153 -0.05522 0.12425 0.06905 -3.11754 D8 -0.01083 0.00123 -0.06453 0.13682 0.07231 0.06148 D9 -1.25420 0.00011 -0.05455 0.12378 0.06917 -1.18503 D10 1.92156 -0.00019 -0.06386 0.13635 0.07243 1.99399 D11 1.00771 0.00146 -0.05114 0.11754 0.06643 1.07414 D12 -2.09972 0.00116 -0.06045 0.13011 0.06969 -2.03003 D13 1.63203 0.00001 0.03977 -0.06848 -0.02869 1.60334 D14 -1.54135 0.00012 0.03004 -0.05451 -0.02445 -1.56581 D15 -0.34035 -0.00020 0.04380 -0.07583 -0.03207 -0.37242 D16 2.76945 -0.00009 0.03407 -0.06186 -0.02783 2.74162 D17 -2.52119 -0.00110 0.03856 -0.06052 -0.02193 -2.54312 D18 0.58861 -0.00098 0.02883 -0.04655 -0.01769 0.57092 D19 -3.03488 -0.00123 -0.05484 0.12750 0.07348 -2.96141 D20 0.58889 -0.00079 -0.02329 0.06356 0.03951 0.62840 D21 -0.94518 -0.00047 -0.05973 0.13556 0.07664 -0.86854 D22 2.67859 -0.00003 -0.02818 0.07162 0.04267 2.72127 D23 1.14396 0.00033 -0.05594 0.12333 0.06813 1.21208 D24 -1.51546 0.00077 -0.02439 0.05939 0.03416 -1.48130 D25 -3.13292 -0.00012 -0.00022 0.00046 0.00021 -3.13271 D26 0.00426 -0.00017 0.00131 -0.00049 0.00079 0.00505 D27 0.00929 -0.00004 0.00014 -0.00153 -0.00138 0.00791 D28 -3.13671 -0.00010 0.00167 -0.00248 -0.00080 -3.13751 D29 3.13496 0.00013 0.00054 -0.00108 -0.00057 3.13439 D30 -0.00181 0.00017 -0.00086 -0.00074 -0.00162 -0.00343 D31 -0.00727 0.00005 0.00010 0.00097 0.00108 -0.00620 D32 3.13914 0.00009 -0.00129 0.00131 0.00002 3.13917 D33 -0.00588 0.00002 0.00006 0.00084 0.00089 -0.00499 D34 3.13949 -0.00003 0.00091 -0.00004 0.00087 3.14036 D35 3.14016 0.00007 -0.00149 0.00181 0.00031 3.14047 D36 0.00234 0.00003 -0.00064 0.00093 0.00029 0.00263 D37 0.00031 0.00000 -0.00050 0.00041 -0.00008 0.00023 D38 -3.13909 -0.00005 0.00005 -0.00013 -0.00007 -3.13916 D39 3.13811 0.00005 -0.00135 0.00130 -0.00005 3.13806 D40 -0.00129 -0.00001 -0.00080 0.00076 -0.00005 -0.00134 D41 0.00171 0.00001 0.00074 -0.00097 -0.00023 0.00148 D42 3.14122 -0.00006 0.00050 -0.00052 -0.00003 3.14119 D43 3.14111 0.00006 0.00019 -0.00043 -0.00024 3.14087 D44 -0.00257 -0.00001 -0.00005 0.00002 -0.00004 -0.00261 D45 0.00183 -0.00003 -0.00054 0.00027 -0.00028 0.00155 D46 3.13864 -0.00007 0.00084 -0.00007 0.00077 3.13941 D47 -3.13769 0.00003 -0.00030 -0.00018 -0.00048 -3.13817 D48 -0.00088 -0.00001 0.00108 -0.00051 0.00056 -0.00031 D49 -3.10417 0.00012 -0.00812 0.01161 0.00346 -3.10071 D50 0.04470 0.00039 -0.00700 0.01297 0.00595 0.05065 D51 0.00436 0.00038 0.00084 -0.00043 0.00041 0.00478 D52 -3.12995 0.00065 0.00196 0.00092 0.00290 -3.12705 D53 3.10912 -0.00006 0.00692 -0.00875 -0.00186 3.10726 D54 -0.03363 0.00009 0.00741 -0.01117 -0.00378 -0.03741 D55 0.00163 -0.00042 -0.00245 0.00397 0.00152 0.00316 D56 -3.14111 -0.00027 -0.00196 0.00155 -0.00040 -3.14151 D57 -0.00637 -0.00010 0.00113 -0.00276 -0.00164 -0.00800 D58 3.13878 0.00001 0.00127 -0.00171 -0.00044 3.13833 D59 3.12801 -0.00037 0.00001 -0.00411 -0.00411 3.12390 D60 -0.01003 -0.00025 0.00015 -0.00306 -0.00292 -0.01295 D61 0.00231 -0.00013 -0.00149 0.00241 0.00092 0.00323 D62 -3.13881 0.00007 -0.00076 0.00209 0.00134 -3.13747 D63 3.14034 -0.00024 -0.00163 0.00136 -0.00028 3.14006 D64 -0.00078 -0.00004 -0.00090 0.00104 0.00014 -0.00064 D65 0.00366 0.00009 -0.00012 0.00112 0.00101 0.00467 D66 -3.13695 0.00014 -0.00032 0.00197 0.00165 -3.13530 D67 -3.13840 -0.00011 -0.00085 0.00144 0.00059 -3.13781 D68 0.00417 -0.00007 -0.00105 0.00229 0.00124 0.00540 D69 -0.00565 0.00019 0.00211 -0.00435 -0.00225 -0.00790 D70 3.13708 0.00004 0.00162 -0.00195 -0.00034 3.13674 D71 3.13497 0.00014 0.00231 -0.00519 -0.00289 3.13208 D72 -0.00549 -0.00000 0.00182 -0.00279 -0.00098 -0.00647 D73 3.12411 -0.00007 -0.00726 0.01245 0.00528 3.12939 D74 -0.02245 0.00007 -0.00885 0.01246 0.00369 -0.01876 D75 0.01480 -0.00017 0.00273 -0.00178 0.00095 0.01574 D76 -3.13177 -0.00003 0.00115 -0.00176 -0.00064 -3.13241 D77 -3.13008 0.00004 0.00580 -0.00989 -0.00399 -3.13407 D78 0.00472 -0.00010 0.00753 -0.01095 -0.00333 0.00139 D79 -0.01843 0.00013 -0.00325 0.00326 0.00000 -0.01843 D80 3.11636 -0.00001 -0.00152 0.00221 0.00066 3.11702 D81 -0.00376 0.00010 -0.00092 -0.00023 -0.00114 -0.00489 D82 3.13831 0.00013 -0.00081 -0.00049 -0.00131 3.13700 D83 -3.14043 -0.00003 0.00065 -0.00024 0.00043 -3.13999 D84 0.00164 -0.00000 0.00076 -0.00051 0.00027 0.00190 D85 -0.00398 0.00002 -0.00043 0.00080 0.00035 -0.00363 D86 -3.13861 0.00001 0.00000 0.00014 0.00014 -3.13848 D87 3.13713 -0.00002 -0.00055 0.00106 0.00052 3.13766 D88 0.00251 -0.00002 -0.00011 0.00041 0.00031 0.00281 D89 0.00041 -0.00006 -0.00007 0.00067 0.00059 0.00100 D90 -3.13413 -0.00000 0.00024 -0.00035 -0.00011 -3.13424 D91 3.13505 -0.00005 -0.00051 0.00133 0.00081 3.13586 D92 0.00051 0.00000 -0.00020 0.00030 0.00011 0.00062 D93 0.01098 -0.00002 0.00195 -0.00273 -0.00076 0.01022 D94 -3.12375 0.00012 0.00020 -0.00166 -0.00142 -3.12517 D95 -3.13765 -0.00007 0.00164 -0.00171 -0.00007 -3.13771 D96 0.01080 0.00007 -0.00010 -0.00063 -0.00072 0.01008 D97 3.08772 -0.00010 0.00580 0.00851 0.01432 3.10204 D98 -1.10121 -0.00036 0.00463 0.01110 0.01575 -1.08546 D99 1.03755 -0.00014 0.00840 0.00781 0.01621 1.05376 D100 -0.56438 0.00040 -0.02622 0.07495 0.04871 -0.51566 D101 1.52988 0.00014 -0.02739 0.07754 0.05015 1.58003 D102 -2.61455 0.00036 -0.02362 0.07425 0.05060 -2.56395 Item Value Threshold Converged? Maximum Force 0.004430 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.284914 0.001800 NO RMS Displacement 0.059750 0.001200 NO Predicted change in Energy=-2.072948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.032952 -0.180963 0.009267 2 6 0 -0.061001 -0.084542 1.832434 3 6 0 1.118159 -0.200538 2.577767 4 6 0 1.082438 -0.142406 3.966673 5 6 0 -0.128395 0.037995 4.628979 6 6 0 -1.304593 0.159857 3.895564 7 6 0 -1.271785 0.099985 2.505739 8 1 0 -2.194872 0.194334 1.949866 9 1 0 -2.251287 0.300133 4.403316 10 1 0 -0.154071 0.085319 5.711257 11 1 0 2.002692 -0.234765 4.531263 12 1 0 2.059237 -0.339711 2.062538 13 6 0 0.539274 1.460294 -0.637750 14 6 0 0.649278 1.632643 -2.023828 15 6 0 1.076916 2.845925 -2.555440 16 6 0 1.391915 3.908414 -1.709287 17 6 0 1.280317 3.748515 -0.330210 18 6 0 0.860946 2.530186 0.203849 19 1 0 0.783832 2.420939 1.277708 20 1 0 1.517539 4.570974 0.334169 21 1 0 1.721050 4.853738 -2.123950 22 1 0 1.159568 2.962113 -3.629666 23 1 0 0.391882 0.820302 -2.694952 24 6 0 -1.735164 -0.286429 -0.569157 25 6 0 -2.518224 0.820817 -0.912648 26 6 0 -3.829358 0.653984 -1.350309 27 6 0 -4.373576 -0.623084 -1.456045 28 6 0 -3.600202 -1.732927 -1.126582 29 6 0 -2.289745 -1.563169 -0.692673 30 1 0 -1.680864 -2.427771 -0.450147 31 1 0 -4.015740 -2.730159 -1.213254 32 1 0 -5.393039 -0.754069 -1.799357 33 1 0 -4.424983 1.521728 -1.608746 34 1 0 -2.110874 1.820878 -0.834679 35 6 0 1.124254 -1.389820 -0.403533 36 6 0 1.641309 -1.620091 -1.812909 37 1 0 2.366950 -2.438776 -1.803469 38 1 0 0.879349 -1.887686 -2.563370 39 1 0 2.175922 -0.746390 -2.208066 40 1 0 1.082716 -2.232529 0.285182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828131 0.000000 3 C 2.788413 1.399783 0.000000 4 C 4.094382 2.421936 1.390581 0.000000 5 C 4.627711 2.800039 2.412108 1.391874 0.000000 6 C 4.124134 2.421313 2.781402 2.407143 1.391470 7 C 2.830838 1.397637 2.409841 2.781267 2.412328 8 H 2.978250 2.155219 3.395049 3.862857 3.387095 9 H 4.975627 3.399230 3.864773 3.391198 2.150886 10 H 5.711267 3.883656 3.393972 2.150439 1.083617 11 H 4.932669 3.400746 2.144695 1.083587 2.150693 12 H 2.889110 2.147898 1.081877 2.149138 3.393378 13 C 1.835406 2.974669 3.665108 4.905546 5.496103 14 C 2.793296 4.280652 4.975448 6.262949 6.885312 15 C 4.102393 5.397770 5.969292 7.174127 7.807247 16 C 4.639312 5.531586 5.944515 6.980074 7.580573 17 C 4.136661 4.600923 4.906898 5.800140 6.351849 18 C 2.841437 3.215444 3.627464 4.620676 5.174126 19 H 2.990428 2.701647 2.945177 3.726987 4.212077 20 H 4.989034 5.139107 5.287775 5.966603 6.457738 21 H 5.722631 6.573834 6.929309 7.903478 8.497875 22 H 4.938626 6.372317 6.966800 8.206604 8.855197 23 H 2.905885 4.639081 5.419517 6.766160 7.383946 24 C 1.863312 2.934488 4.248760 5.341664 5.450465 25 C 2.891711 3.793824 5.142902 6.140060 6.085534 26 C 4.178879 4.987564 6.374788 7.282189 7.058927 27 C 4.664772 5.449993 6.827103 7.707464 7.448899 28 C 4.110785 4.898866 6.191393 7.099163 6.950977 29 C 2.792514 3.678288 4.915928 5.924499 5.962812 30 H 2.862930 3.650322 4.686508 5.689202 5.855568 31 H 4.938103 5.649377 6.864964 7.714889 7.543594 32 H 5.748126 6.486047 7.865196 8.692125 8.346697 33 H 5.038880 5.784995 7.156781 8.011637 7.718247 34 H 3.052147 3.866018 5.114446 6.091363 6.079511 35 C 1.680083 2.847477 3.209763 4.544941 5.379030 36 C 2.824575 4.306308 4.644012 5.991615 6.883242 37 H 3.719043 4.965597 5.075867 6.341753 7.330589 38 H 3.201210 4.843415 5.416159 6.762300 7.513566 39 H 3.135059 4.665566 4.931634 6.299834 7.257432 40 H 2.321003 2.883734 3.063689 4.233437 5.048826 6 7 8 9 10 6 C 0.000000 7 C 1.391500 0.000000 8 H 2.139983 1.081660 0.000000 9 H 1.083384 2.144826 2.456378 0.000000 10 H 2.150814 3.394826 4.280750 2.480962 0.000000 11 H 3.390866 3.864842 4.946442 4.289385 2.479207 12 H 3.863276 3.389022 4.288980 4.946641 4.288652 13 C 5.063784 3.874519 3.971645 5.877546 6.533083 14 C 6.405147 5.153301 5.093934 7.176144 7.929132 15 C 7.382546 6.218691 6.167115 8.122947 8.801963 16 C 7.262037 6.274223 6.328414 7.978504 8.489440 17 C 6.116975 5.278978 5.468811 6.838848 7.209425 18 C 4.892522 3.969020 4.224074 5.682839 6.110579 19 H 4.040690 3.334734 3.779186 4.845533 5.098151 20 H 6.332923 5.699630 5.962168 7.000150 7.199199 21 H 8.211064 7.279372 7.323965 8.894942 9.361857 22 H 8.399631 7.193500 7.074181 9.124081 9.861766 23 H 6.837332 5.507617 5.353267 7.592255 8.455923 24 C 4.507581 3.133532 2.605367 5.033480 6.487037 25 C 5.002866 3.709256 2.948054 5.348068 7.071513 26 C 5.842755 4.660173 3.711331 5.976598 7.981030 27 C 6.218631 5.083274 4.124942 6.299884 8.347232 28 C 5.837328 4.687734 3.892791 6.044226 7.870063 29 C 4.999126 3.745953 3.175032 5.426091 6.949024 30 H 5.071745 3.910775 3.591615 5.596690 6.827124 31 H 6.465488 5.419402 4.676916 6.621315 8.413576 32 H 7.069850 6.020632 5.018408 7.032432 9.195689 33 H 6.472168 5.375221 4.404439 6.508620 8.595720 34 H 5.077822 3.850187 3.225894 5.456095 7.049151 35 C 5.175232 4.052701 4.366306 6.111956 6.418786 36 C 6.665824 5.485936 5.671587 7.581623 7.921167 37 H 7.260310 6.185061 6.467690 8.206943 8.318517 38 H 7.118978 5.854407 5.844222 7.944944 8.569140 39 H 7.084459 5.901101 6.105506 8.025320 8.296764 40 H 4.945464 3.989382 4.404931 5.872732 6.028628 11 12 13 14 15 11 H 0.000000 12 H 2.471601 0.000000 13 C 5.633251 3.583555 0.000000 14 C 6.948969 4.751479 1.401078 0.000000 15 C 7.782613 5.695520 2.426225 1.391955 0.000000 16 C 7.515547 5.720013 2.805081 2.414453 1.394304 17 C 6.326316 4.800579 2.424806 2.782709 2.409915 18 C 5.260708 3.623111 1.398725 2.411003 2.785679 19 H 4.373100 3.140669 2.156764 3.397008 3.867756 20 H 6.398914 5.234073 3.402640 3.866241 3.394080 21 H 8.382366 6.679294 3.888554 3.396200 2.152303 22 H 8.805206 6.641734 3.404671 2.146299 1.083648 23 H 7.478373 5.172951 2.159489 1.084692 2.142867 24 C 6.323648 4.618023 2.868590 3.388874 4.654541 25 C 7.154656 5.581372 3.135728 3.453528 4.441267 26 C 8.330401 6.878264 4.499202 4.633528 5.507129 27 C 8.755309 7.337698 5.398718 5.535318 6.553667 28 C 8.102353 6.643854 5.250797 5.494560 6.699473 29 C 6.890514 5.291662 4.140977 4.541260 5.851872 30 H 6.572085 4.966078 4.481211 4.938926 6.312644 31 H 8.686080 7.304136 6.216047 6.438436 7.670027 32 H 9.749014 8.403711 6.437785 6.500491 7.442576 33 H 9.060904 7.680390 5.058701 5.092418 5.737649 34 H 7.066854 5.518318 2.681806 3.011303 3.764803 35 C 5.143736 2.838738 2.918939 3.462115 4.751260 36 C 6.503710 4.102819 3.476240 3.407182 4.562366 37 H 6.717082 4.409850 4.461171 4.424411 5.491604 38 H 7.370744 5.018704 3.877193 3.568858 4.737738 39 H 6.760942 4.291511 3.164485 2.832734 3.772692 40 H 4.781905 2.774049 3.845006 4.523157 5.818922 16 17 18 19 20 16 C 0.000000 17 C 1.392794 0.000000 18 C 2.416925 1.394782 0.000000 19 H 3.391826 2.143445 1.082153 0.000000 20 H 2.151854 1.083564 2.147769 2.459927 0.000000 21 H 1.083473 2.152502 3.399606 4.285810 2.482684 22 H 2.153445 3.394026 3.869311 4.951400 4.292850 23 H 3.392350 3.867267 3.398054 4.300895 4.950779 24 C 5.354925 5.042916 3.907767 4.133533 5.915271 25 C 5.045501 4.831104 3.948076 4.273363 5.648505 26 C 6.162944 6.060158 5.285310 5.595546 6.838829 27 C 7.337540 7.234977 6.332344 6.583186 8.055330 28 C 7.555495 7.382404 6.312370 6.500382 8.250105 29 C 6.672806 6.410204 5.242724 5.403924 7.292292 30 H 7.153645 6.850510 5.609799 5.707030 7.734815 31 H 8.576679 8.414345 7.311735 7.468239 9.290760 32 H 8.233011 8.183236 7.342445 7.596233 8.981320 33 H 6.288297 6.256492 5.678339 6.022620 6.956032 34 H 4.170405 3.933250 3.226976 3.633398 4.700491 35 C 5.463325 5.141228 3.975511 4.179036 6.019131 36 C 5.535097 5.581276 4.679858 5.159176 6.553971 37 H 6.422335 6.452429 5.566683 5.967977 7.377506 38 H 5.881067 6.075734 5.213006 5.772975 7.107552 39 H 4.746646 4.953042 4.275798 4.911263 5.930496 40 H 6.464108 6.015866 4.768569 4.767515 6.817559 21 22 23 24 25 21 H 0.000000 22 H 2.482073 0.000000 23 H 4.285013 2.459753 0.000000 24 C 6.386244 5.319700 3.204401 0.000000 25 C 5.975212 5.049108 3.412526 1.398986 0.000000 26 C 7.003106 5.950824 4.433351 2.424918 1.392283 27 C 8.221080 6.942186 5.131067 2.803770 2.412978 28 C 8.526114 7.138924 4.991543 2.425169 2.781736 29 C 7.701411 6.403270 4.108672 1.397455 2.404991 30 H 8.209447 6.872281 4.459306 2.145334 3.386504 31 H 9.552781 8.063797 5.850499 3.404072 3.865533 32 H 9.064388 7.752206 6.061853 3.887433 3.395745 33 H 7.010096 6.111140 4.987388 3.403719 2.147454 34 H 5.054117 4.450860 3.274989 2.156942 1.082651 35 C 6.503693 5.417426 3.266743 3.069393 4.291126 36 C 6.481787 4.952704 2.880032 3.837466 4.906141 37 H 7.328074 5.827725 3.913723 4.794108 5.939987 38 H 6.807962 4.973536 2.754657 3.657401 4.648050 39 H 5.619201 4.099624 2.423712 4.265464 5.115589 40 H 7.511762 6.505094 4.321832 3.529540 4.870779 26 27 28 29 30 26 C 0.000000 27 C 1.392213 0.000000 28 C 2.408301 1.392266 0.000000 29 C 2.778248 2.410155 1.390824 0.000000 30 H 3.863100 3.394028 2.150403 1.084939 0.000000 31 H 3.392042 2.150990 1.083815 2.147540 2.474958 32 H 2.151594 1.083663 2.150594 3.392614 4.289743 33 H 1.083761 2.150856 3.391980 3.861997 4.946826 34 H 2.140258 3.388048 3.864302 3.391744 4.287632 35 C 5.441672 5.649938 4.791764 3.430603 2.991354 36 C 5.942526 6.107390 5.287458 4.087952 3.680529 37 H 6.940084 6.989430 6.046760 4.866762 4.268067 38 H 5.486668 5.515306 4.706876 3.694316 3.363345 39 H 6.225768 6.593683 5.958730 4.785992 4.559837 40 H 5.927501 5.949227 4.916544 3.574596 2.866392 31 32 33 34 35 31 H 0.000000 32 H 2.478992 0.000000 33 H 4.289806 2.480468 0.000000 34 H 4.948107 4.281771 2.458408 0.000000 35 C 5.373238 6.695342 6.381511 4.578265 0.000000 36 C 5.796036 7.087470 6.834662 5.184213 1.518786 37 H 6.416540 7.940762 7.864723 6.255726 2.145793 38 H 5.147277 6.419630 6.377409 5.067863 2.229965 39 H 6.577360 7.579992 7.005390 5.182053 2.185486 40 H 5.337340 6.961793 6.929369 5.280455 1.089134 36 37 38 39 40 36 C 0.000000 37 H 1.094025 0.000000 38 H 1.102444 1.759008 0.000000 39 H 1.097867 1.750532 1.763490 0.000000 40 H 2.255901 2.460541 2.876547 3.101612 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 -0.062446 0.039576 0.774233 2 6 0 -1.779617 0.135347 0.154382 3 6 0 -2.645374 1.087846 0.704477 4 6 0 -3.961127 1.181625 0.264347 5 6 0 -4.427912 0.330997 -0.733579 6 6 0 -3.572391 -0.614974 -1.289825 7 6 0 -2.255909 -0.712192 -0.849715 8 1 0 -1.603765 -1.454044 -1.290568 9 1 0 -3.927869 -1.281132 -2.066735 10 1 0 -5.452884 0.406993 -1.076920 11 1 0 -4.620844 1.922838 0.699704 12 1 0 -2.281858 1.749522 1.479395 13 6 0 0.931489 1.341714 -0.053563 14 6 0 2.296487 1.439500 0.246834 15 6 0 3.077044 2.442492 -0.320859 16 6 0 2.506425 3.357178 -1.205068 17 6 0 1.151530 3.264665 -1.514222 18 6 0 0.366478 2.265777 -0.938607 19 1 0 -0.685604 2.210414 -1.185817 20 1 0 0.701478 3.967881 -2.204911 21 1 0 3.115448 4.135289 -1.649532 22 1 0 4.130709 2.506309 -0.075887 23 1 0 2.757680 0.724976 0.920119 24 6 0 0.645581 -1.511570 0.022851 25 6 0 1.340963 -1.551851 -1.190403 26 6 0 1.851507 -2.752763 -1.675798 27 6 0 1.678649 -3.929110 -0.951517 28 6 0 0.997058 -3.899174 0.262132 29 6 0 0.490942 -2.697409 0.745867 30 1 0 -0.027107 -2.669745 1.698733 31 1 0 0.865064 -4.810269 0.834091 32 1 0 2.078186 -4.863782 -1.327129 33 1 0 2.384308 -2.768784 -2.619410 34 1 0 1.482880 -0.646455 -1.766815 35 6 0 -0.088755 0.226716 2.443654 36 6 0 1.153348 0.430093 3.293671 37 1 0 0.859234 0.564574 4.338804 38 1 0 1.882636 -0.396531 3.279071 39 1 0 1.704275 1.337945 3.015110 40 1 0 -0.963783 -0.239076 2.894846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3002422 0.2845645 0.2008802 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 1714.4456987749 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.00D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.67D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 0.006130 -0.000250 0.000107 Ang= 0.70 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. Inv3: Mode=1 IEnd= 26373675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2417 482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-14 for 2078 2075. Error on total polarization charges = 0.01979 SCF Done: E(RB3LYP) = -1115.11585979 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000551713 0.005139364 0.001608108 2 6 -0.001789336 -0.001058126 0.000595280 3 6 -0.000018513 -0.000074909 -0.000131405 4 6 0.000189697 0.000166522 -0.000159794 5 6 -0.000343753 0.000059230 -0.000130459 6 6 0.000072674 0.000244707 0.000277247 7 6 0.000183624 0.000515616 -0.000148312 8 1 -0.000245805 -0.000239039 -0.000257957 9 1 0.000005797 -0.000071196 0.000075022 10 1 -0.000122972 -0.000072917 -0.000040029 11 1 -0.000042022 -0.000030748 -0.000062716 12 1 -0.000058602 -0.000330312 -0.000152824 13 6 0.001343902 0.000732758 -0.001165122 14 6 -0.000370071 0.000885963 -0.000525586 15 6 0.000103051 -0.000084363 0.001541690 16 6 -0.000390825 -0.001672943 0.000465229 17 6 -0.000404637 -0.001773078 -0.000752750 18 6 0.000129358 0.000239603 -0.001905465 19 1 -0.000169145 -0.000000390 0.000206995 20 1 0.000061580 -0.000072108 -0.000034538 21 1 -0.000118222 0.000034233 0.000117555 22 1 0.000007532 0.000045923 0.000121271 23 1 -0.000112628 0.001641583 0.000319889 24 6 -0.002675148 0.000204531 -0.000311765 25 6 0.000154112 -0.000205177 0.001451650 26 6 0.000016417 -0.000318190 -0.000051648 27 6 0.000140750 0.000132231 -0.000063805 28 6 0.000031468 -0.000373259 0.000053441 29 6 0.000662098 0.000357976 0.000372446 30 1 -0.000141170 -0.000332015 -0.000245785 31 1 0.000026205 0.000039710 0.000009877 32 1 0.000033864 0.000132622 -0.000013586 33 1 0.000024162 -0.000002837 -0.000128271 34 1 0.000165198 0.000208489 0.000015287 35 6 0.002965882 -0.003096605 -0.001043589 36 6 0.000745940 -0.000522841 0.001139164 37 1 -0.000372880 0.000139220 0.000039179 38 1 0.000427100 -0.000138518 0.001066218 39 1 -0.001096220 -0.001370504 0.000687031 40 1 0.001533251 0.000919794 -0.002837172 ------------------------------------------------------------------- Cartesian Forces: Max 0.005139364 RMS 0.000934042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005891622 RMS 0.000816151 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 8 9 10 DE= -1.00D-04 DEPred=-2.07D-04 R= 4.83D-01 Trust test= 4.83D-01 RLast= 2.50D-01 DXMaxT set to 8.05D-01 ITU= 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00358 0.00472 0.00758 0.01051 Eigenvalues --- 0.01127 0.01672 0.01720 0.01772 0.02111 Eigenvalues --- 0.02119 0.02156 0.02168 0.02171 0.02179 Eigenvalues --- 0.02194 0.02199 0.02203 0.02210 0.02213 Eigenvalues --- 0.02216 0.02217 0.02224 0.02225 0.02234 Eigenvalues --- 0.02285 0.02307 0.02327 0.02362 0.02379 Eigenvalues --- 0.02381 0.02405 0.02415 0.05471 0.06213 Eigenvalues --- 0.06364 0.07036 0.08408 0.12929 0.15174 Eigenvalues --- 0.15776 0.15963 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16012 Eigenvalues --- 0.16050 0.16108 0.16361 0.18188 0.19239 Eigenvalues --- 0.21772 0.21999 0.22000 0.22002 0.22005 Eigenvalues --- 0.22028 0.22365 0.23489 0.23573 0.23702 Eigenvalues --- 0.24836 0.25105 0.25457 0.25526 0.26280 Eigenvalues --- 0.30124 0.32927 0.34674 0.34736 0.34931 Eigenvalues --- 0.35564 0.35589 0.35639 0.35645 0.35669 Eigenvalues --- 0.35672 0.35674 0.35685 0.35733 0.35750 Eigenvalues --- 0.35768 0.35782 0.35802 0.35823 0.35854 Eigenvalues --- 0.42049 0.42223 0.42481 0.42565 0.43176 Eigenvalues --- 0.44044 0.45998 0.46097 0.46465 0.46536 Eigenvalues --- 0.46773 0.47176 0.47529 0.47617 0.47804 Eigenvalues --- 0.48196 0.49478 0.49998 0.87111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.91504887D-04. DIIS inversion failure, remove point 8. RFO-DIIS uses 6 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.18380 0.37911 0.20014 -1.86819 0.00000 RFO-DIIS coefs: 3.00000 -0.89486 0.00000 Iteration 1 RMS(Cart)= 0.02377286 RMS(Int)= 0.00073648 Iteration 2 RMS(Cart)= 0.00052210 RMS(Int)= 0.00058143 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00058143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45467 -0.00007 -0.00062 -0.00048 -0.00110 3.45356 R2 3.46842 0.00057 0.00193 -0.00363 -0.00169 3.46672 R3 3.52115 0.00115 -0.00056 -0.00167 -0.00223 3.51892 R4 3.17490 0.00589 -0.00315 0.01114 0.00799 3.18289 R5 2.64521 -0.00042 0.00043 -0.00085 -0.00041 2.64479 R6 2.64115 -0.00004 -0.00062 0.00107 0.00045 2.64160 R7 2.62782 -0.00007 -0.00043 0.00051 0.00007 2.62789 R8 2.04445 0.00006 0.00014 -0.00023 -0.00009 2.04436 R9 2.63026 0.00038 0.00034 -0.00013 0.00021 2.63047 R10 2.04768 -0.00007 -0.00006 0.00003 -0.00004 2.04765 R11 2.62950 -0.00025 -0.00017 -0.00014 -0.00032 2.62918 R12 2.04774 -0.00004 -0.00006 0.00004 -0.00002 2.04772 R13 2.62955 0.00005 0.00005 0.00018 0.00023 2.62978 R14 2.04730 0.00002 -0.00004 0.00008 0.00004 2.04734 R15 2.04404 0.00032 0.00022 -0.00012 0.00009 2.04413 R16 2.64765 -0.00020 -0.00092 0.00052 -0.00039 2.64726 R17 2.64321 -0.00194 -0.00093 0.00064 -0.00029 2.64291 R18 2.63041 -0.00155 -0.00153 0.00113 -0.00039 2.63002 R19 2.04977 -0.00140 -0.00077 0.00036 -0.00040 2.04937 R20 2.63485 -0.00190 -0.00076 0.00024 -0.00052 2.63433 R21 2.04780 -0.00011 -0.00012 0.00012 0.00000 2.04780 R22 2.63200 -0.00178 -0.00116 0.00064 -0.00052 2.63148 R23 2.04747 -0.00005 -0.00010 0.00008 -0.00002 2.04745 R24 2.63576 -0.00231 -0.00131 0.00057 -0.00073 2.63502 R25 2.04764 -0.00006 -0.00008 0.00012 0.00003 2.04767 R26 2.04497 0.00022 0.00014 -0.00001 0.00013 2.04511 R27 2.64370 -0.00078 -0.00122 0.00116 -0.00005 2.64365 R28 2.64081 -0.00016 0.00041 -0.00083 -0.00042 2.64039 R29 2.63103 -0.00006 -0.00015 0.00036 0.00020 2.63123 R30 2.04591 0.00026 0.00040 -0.00040 -0.00000 2.04591 R31 2.63090 -0.00011 -0.00016 -0.00001 -0.00017 2.63073 R32 2.04801 0.00002 -0.00004 0.00005 0.00001 2.04802 R33 2.63100 0.00014 0.00052 -0.00053 -0.00001 2.63099 R34 2.04783 -0.00004 -0.00008 0.00006 -0.00002 2.04780 R35 2.62828 -0.00009 -0.00057 0.00062 0.00005 2.62833 R36 2.04811 -0.00005 -0.00012 0.00013 0.00001 2.04813 R37 2.05024 0.00013 0.00011 -0.00033 -0.00022 2.05002 R38 2.87009 -0.00253 -0.00315 0.00292 -0.00023 2.86986 R39 2.05816 -0.00256 -0.00263 0.00221 -0.00041 2.05775 R40 2.06741 -0.00035 -0.00040 0.00051 0.00012 2.06752 R41 2.08332 -0.00099 -0.00123 0.00107 -0.00016 2.08316 R42 2.07467 -0.00187 -0.00117 0.00043 -0.00074 2.07393 A1 1.89502 0.00090 -0.00318 0.00641 0.00323 1.89826 A2 1.83776 -0.00235 0.00169 -0.00293 -0.00126 1.83650 A3 1.89269 0.00036 -0.00324 0.00452 0.00123 1.89392 A4 1.77517 0.00057 0.00071 0.00355 0.00424 1.77941 A5 1.95801 -0.00072 0.00569 -0.00535 0.00030 1.95831 A6 2.09367 0.00120 -0.00174 -0.00512 -0.00697 2.08669 A7 2.07528 0.00016 0.00053 0.00091 0.00143 2.07670 A8 2.13167 -0.00057 -0.00130 -0.00036 -0.00167 2.13000 A9 2.07624 0.00041 0.00081 -0.00056 0.00024 2.07648 A10 2.10217 -0.00027 -0.00044 -0.00001 -0.00044 2.10173 A11 2.08270 -0.00002 0.00123 -0.00082 0.00040 2.08310 A12 2.09831 0.00029 -0.00077 0.00081 0.00003 2.09834 A13 2.09790 -0.00000 -0.00011 0.00042 0.00032 2.09821 A14 2.08867 -0.00004 -0.00015 0.00008 -0.00007 2.08860 A15 2.09661 0.00004 0.00025 -0.00049 -0.00024 2.09637 A16 2.08966 0.00014 0.00013 0.00002 0.00014 2.08980 A17 2.09615 0.00005 0.00012 -0.00015 -0.00003 2.09612 A18 2.09737 -0.00019 -0.00025 0.00014 -0.00011 2.09726 A19 2.09757 -0.00019 0.00021 -0.00057 -0.00036 2.09721 A20 2.09781 0.00002 0.00006 -0.00010 -0.00004 2.09777 A21 2.08780 0.00017 -0.00027 0.00067 0.00040 2.08820 A22 2.10281 -0.00008 -0.00061 0.00071 0.00010 2.10291 A23 2.09815 -0.00008 0.00024 -0.00040 -0.00016 2.09799 A24 2.08222 0.00016 0.00038 -0.00031 0.00006 2.08228 A25 2.07191 0.00284 0.00404 -0.00243 0.00162 2.07353 A26 2.13569 -0.00245 -0.00411 0.00192 -0.00219 2.13350 A27 2.07499 -0.00038 0.00029 0.00012 0.00041 2.07539 A28 2.10502 -0.00023 -0.00028 -0.00031 -0.00058 2.10443 A29 2.09595 0.00080 0.00117 -0.00058 0.00059 2.09654 A30 2.08218 -0.00057 -0.00088 0.00089 0.00001 2.08219 A31 2.09652 0.00004 0.00015 0.00004 0.00020 2.09672 A32 2.08919 0.00004 -0.00046 0.00059 0.00012 2.08932 A33 2.09746 -0.00008 0.00031 -0.00063 -0.00032 2.09714 A34 2.08898 0.00008 -0.00001 0.00025 0.00024 2.08922 A35 2.09582 0.00007 0.00013 -0.00014 -0.00001 2.09580 A36 2.09839 -0.00015 -0.00012 -0.00010 -0.00023 2.09816 A37 2.09844 0.00016 0.00004 -0.00028 -0.00024 2.09820 A38 2.09719 -0.00008 0.00033 -0.00044 -0.00010 2.09709 A39 2.08755 -0.00008 -0.00037 0.00072 0.00035 2.08790 A40 2.10238 0.00034 -0.00017 0.00015 -0.00002 2.10236 A41 2.09841 -0.00020 0.00067 -0.00074 -0.00007 2.09834 A42 2.08239 -0.00014 -0.00049 0.00059 0.00010 2.08249 A43 2.16827 -0.00025 -0.00002 -0.00161 -0.00167 2.16660 A44 2.04398 -0.00036 -0.00188 0.00290 0.00098 2.04496 A45 2.07061 0.00061 0.00186 -0.00103 0.00082 2.07143 A46 2.10534 -0.00033 -0.00129 0.00103 -0.00026 2.10509 A47 2.09763 0.00010 0.00064 -0.00078 -0.00014 2.09749 A48 2.08019 0.00024 0.00065 -0.00022 0.00042 2.08060 A49 2.09660 0.00006 0.00029 -0.00059 -0.00031 2.09629 A50 2.09044 -0.00002 -0.00056 0.00097 0.00041 2.09086 A51 2.09614 -0.00004 0.00027 -0.00038 -0.00010 2.09604 A52 2.08991 0.00011 0.00047 -0.00021 0.00025 2.09016 A53 2.09749 -0.00019 -0.00054 0.00038 -0.00016 2.09733 A54 2.09576 0.00008 0.00008 -0.00017 -0.00009 2.09568 A55 2.09429 -0.00023 -0.00041 0.00067 0.00025 2.09455 A56 2.09621 0.00013 0.00052 -0.00078 -0.00026 2.09595 A57 2.09267 0.00011 -0.00010 0.00011 0.00000 2.09267 A58 2.10948 -0.00022 -0.00093 0.00021 -0.00071 2.10877 A59 2.07784 0.00048 0.00151 -0.00115 0.00036 2.07820 A60 2.09584 -0.00027 -0.00057 0.00092 0.00034 2.09619 A61 2.16304 0.00292 0.00774 -0.00048 0.00264 2.16568 A62 1.95690 0.00090 -0.00269 0.00857 0.00105 1.95795 A63 2.07427 -0.00364 -0.00252 0.00582 -0.00177 2.07250 A64 1.90843 -0.00000 -0.00188 0.00270 0.00081 1.90924 A65 2.01883 -0.00068 -0.00349 0.00238 -0.00111 2.01772 A66 1.95965 0.00012 0.00281 -0.00207 0.00074 1.96038 A67 1.85736 0.00006 0.00093 -0.00131 -0.00038 1.85698 A68 1.85006 0.00022 0.00038 0.00133 0.00169 1.85175 A69 1.85951 0.00036 0.00153 -0.00312 -0.00159 1.85792 D1 -1.42012 -0.00019 0.00638 -0.00882 -0.00246 -1.42257 D2 1.72248 -0.00030 0.00214 -0.00580 -0.00368 1.71880 D3 2.97299 -0.00015 0.00610 -0.01408 -0.00797 2.96501 D4 -0.16760 -0.00025 0.00186 -0.01106 -0.00920 -0.17680 D5 0.71166 -0.00030 0.00933 -0.00871 0.00063 0.71229 D6 -2.42893 -0.00040 0.00508 -0.00569 -0.00059 -2.42952 D7 -3.11754 0.00151 -0.08041 0.06425 -0.01615 -3.13369 D8 0.06148 0.00137 -0.08776 0.07641 -0.01135 0.05013 D9 -1.18503 -0.00054 -0.07927 0.06478 -0.01454 -1.19957 D10 1.99399 -0.00067 -0.08662 0.07694 -0.00974 1.98425 D11 1.07414 0.00091 -0.07777 0.05769 -0.02002 1.05411 D12 -2.03003 0.00078 -0.08512 0.06985 -0.01523 -2.04525 D13 1.60334 -0.00014 0.03707 -0.04690 -0.00981 1.59353 D14 -1.56581 0.00003 0.03193 -0.03590 -0.00398 -1.56979 D15 -0.37242 -0.00054 0.03972 -0.05427 -0.01455 -0.38697 D16 2.74162 -0.00038 0.03458 -0.04326 -0.00872 2.73290 D17 -2.54312 -0.00084 0.03281 -0.04686 -0.01401 -2.55713 D18 0.57092 -0.00068 0.02767 -0.03586 -0.00818 0.56274 D19 -2.96141 -0.00180 -0.06891 0.03176 -0.03662 -2.99802 D20 0.62840 -0.00119 -0.03726 -0.00296 -0.04070 0.58770 D21 -0.86854 -0.00088 -0.07150 0.03942 -0.03158 -0.90012 D22 2.72127 -0.00028 -0.03985 0.00469 -0.03567 2.68560 D23 1.21208 0.00022 -0.06696 0.03559 -0.03088 1.18120 D24 -1.48130 0.00083 -0.03531 0.00086 -0.03497 -1.51627 D25 -3.13271 -0.00016 -0.00195 0.00112 -0.00086 -3.13357 D26 0.00505 -0.00025 0.00008 -0.00275 -0.00269 0.00236 D27 0.00791 -0.00006 0.00213 -0.00181 0.00032 0.00823 D28 -3.13751 -0.00015 0.00415 -0.00567 -0.00151 -3.13902 D29 3.13439 0.00016 0.00250 -0.00149 0.00098 3.13537 D30 -0.00343 0.00023 0.00343 -0.00072 0.00268 -0.00075 D31 -0.00620 0.00006 -0.00178 0.00153 -0.00024 -0.00644 D32 3.13917 0.00012 -0.00085 0.00230 0.00146 3.14063 D33 -0.00499 0.00003 -0.00116 0.00074 -0.00043 -0.00541 D34 3.14036 -0.00004 0.00003 -0.00150 -0.00147 3.13889 D35 3.14047 0.00013 -0.00320 0.00464 0.00142 -3.14129 D36 0.00263 0.00005 -0.00202 0.00240 0.00038 0.00301 D37 0.00023 -0.00000 -0.00018 0.00062 0.00044 0.00067 D38 -3.13916 -0.00008 0.00050 -0.00083 -0.00034 -3.13950 D39 3.13806 0.00007 -0.00137 0.00286 0.00149 3.13954 D40 -0.00134 -0.00000 -0.00070 0.00141 0.00071 -0.00062 D41 0.00148 0.00000 0.00053 -0.00088 -0.00036 0.00112 D42 3.14119 -0.00008 0.00037 -0.00094 -0.00057 3.14062 D43 3.14087 0.00008 -0.00015 0.00057 0.00042 3.14129 D44 -0.00261 -0.00001 -0.00030 0.00051 0.00020 -0.00240 D45 0.00155 -0.00003 0.00047 -0.00020 0.00026 0.00181 D46 3.13941 -0.00009 -0.00045 -0.00096 -0.00143 3.13798 D47 -3.13817 0.00005 0.00062 -0.00014 0.00047 -3.13769 D48 -0.00031 -0.00001 -0.00030 -0.00091 -0.00122 -0.00153 D49 -3.10071 0.00021 -0.00665 0.01076 0.00410 -3.09661 D50 0.05065 0.00035 -0.00796 0.01008 0.00212 0.05277 D51 0.00478 0.00029 0.00034 -0.00093 -0.00059 0.00418 D52 -3.12705 0.00043 -0.00096 -0.00161 -0.00257 -3.12962 D53 3.10726 -0.00013 0.00458 -0.00849 -0.00392 3.10334 D54 -0.03741 -0.00001 0.00674 -0.00985 -0.00313 -0.04054 D55 0.00316 -0.00033 -0.00290 0.00375 0.00086 0.00401 D56 -3.14151 -0.00021 -0.00075 0.00238 0.00164 -3.13987 D57 -0.00800 -0.00007 0.00190 -0.00205 -0.00015 -0.00816 D58 3.13833 -0.00002 0.00115 -0.00198 -0.00083 3.13750 D59 3.12390 -0.00020 0.00320 -0.00138 0.00182 3.12571 D60 -0.01295 -0.00014 0.00245 -0.00131 0.00114 -0.01181 D61 0.00323 -0.00010 -0.00159 0.00223 0.00064 0.00388 D62 -3.13747 0.00005 -0.00140 0.00127 -0.00013 -3.13760 D63 3.14006 -0.00016 -0.00083 0.00216 0.00132 3.14138 D64 -0.00064 -0.00001 -0.00064 0.00119 0.00055 -0.00009 D65 0.00467 0.00006 -0.00096 0.00058 -0.00038 0.00429 D66 -3.13530 0.00008 -0.00159 0.00082 -0.00077 -3.13607 D67 -3.13781 -0.00009 -0.00115 0.00155 0.00040 -3.13741 D68 0.00540 -0.00007 -0.00178 0.00178 0.00000 0.00541 D69 -0.00790 0.00016 0.00323 -0.00360 -0.00038 -0.00828 D70 3.13674 0.00004 0.00109 -0.00225 -0.00116 3.13558 D71 3.13208 0.00014 0.00385 -0.00384 0.00001 3.13209 D72 -0.00647 0.00001 0.00172 -0.00248 -0.00077 -0.00723 D73 3.12939 -0.00010 -0.00358 0.00581 0.00230 3.13169 D74 -0.01876 0.00009 -0.00489 0.01034 0.00552 -0.01324 D75 0.01574 -0.00025 0.00181 -0.00540 -0.00361 0.01213 D76 -3.13241 -0.00006 0.00050 -0.00087 -0.00040 -3.13281 D77 -3.13407 0.00004 0.00301 -0.00533 -0.00228 -3.13635 D78 0.00139 -0.00013 0.00414 -0.00855 -0.00438 -0.00300 D79 -0.01843 0.00018 -0.00185 0.00502 0.00318 -0.01525 D80 3.11702 0.00001 -0.00072 0.00180 0.00108 3.11810 D81 -0.00489 0.00015 -0.00125 0.00334 0.00210 -0.00279 D82 3.13700 0.00018 -0.00006 0.00212 0.00206 3.13907 D83 -3.13999 -0.00003 0.00004 -0.00114 -0.00108 -3.14107 D84 0.00190 0.00000 0.00123 -0.00236 -0.00112 0.00078 D85 -0.00363 0.00002 0.00070 -0.00077 -0.00007 -0.00370 D86 -3.13848 -0.00000 0.00060 -0.00082 -0.00022 -3.13870 D87 3.13766 -0.00001 -0.00049 0.00046 -0.00003 3.13763 D88 0.00281 -0.00003 -0.00059 0.00040 -0.00018 0.00263 D89 0.00100 -0.00009 -0.00073 0.00036 -0.00037 0.00063 D90 -3.13424 -0.00002 -0.00076 0.00078 0.00002 -3.13422 D91 3.13586 -0.00007 -0.00064 0.00042 -0.00022 3.13563 D92 0.00062 0.00000 -0.00067 0.00083 0.00017 0.00078 D93 0.01022 -0.00002 0.00130 -0.00253 -0.00122 0.00900 D94 -3.12517 0.00015 0.00017 0.00072 0.00091 -3.12426 D95 -3.13771 -0.00009 0.00134 -0.00294 -0.00161 -3.13932 D96 0.01008 0.00008 0.00020 0.00031 0.00052 0.01060 D97 3.10204 -0.00018 -0.01397 -0.02290 -0.03701 3.06503 D98 -1.08546 -0.00057 -0.01658 -0.02094 -0.03765 -1.12311 D99 1.05376 -0.00052 -0.01491 -0.02503 -0.04008 1.01368 D100 -0.51566 0.00040 -0.04654 0.01448 -0.03191 -0.54757 D101 1.58003 0.00001 -0.04914 0.01645 -0.03256 1.54747 D102 -2.56395 0.00006 -0.04747 0.01236 -0.03499 -2.59893 Item Value Threshold Converged? Maximum Force 0.005892 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.154013 0.001800 NO RMS Displacement 0.023806 0.001200 NO Predicted change in Energy=-1.236867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.036061 -0.170695 0.008070 2 6 0 -0.059395 -0.079321 1.830833 3 6 0 1.117600 -0.199514 2.578508 4 6 0 1.078231 -0.143922 3.967458 5 6 0 -0.133799 0.038558 4.627235 6 6 0 -1.307902 0.164577 3.891493 7 6 0 -1.271598 0.107170 2.501532 8 1 0 -2.193182 0.203379 1.943393 9 1 0 -2.255432 0.305949 4.397429 10 1 0 -0.161973 0.083533 5.709540 11 1 0 1.996577 -0.240870 4.534346 12 1 0 2.059471 -0.341609 2.065629 13 6 0 0.541614 1.469664 -0.639283 14 6 0 0.671106 1.638176 -2.023938 15 6 0 1.103896 2.850897 -2.552104 16 6 0 1.404263 3.916025 -1.704403 17 6 0 1.273760 3.759573 -0.326867 18 6 0 0.849589 2.541990 0.204083 19 1 0 0.758623 2.434735 1.277131 20 1 0 1.500346 4.584252 0.338500 21 1 0 1.737568 4.860912 -2.116704 22 1 0 1.202677 2.964605 -3.625235 23 1 0 0.426929 0.823288 -2.696567 24 6 0 -1.730702 -0.285207 -0.568968 25 6 0 -2.522331 0.820302 -0.897991 26 6 0 -3.833690 0.648896 -1.333545 27 6 0 -4.369590 -0.630748 -1.448964 28 6 0 -3.588108 -1.738412 -1.131547 29 6 0 -2.277330 -1.564359 -0.700224 30 1 0 -1.661901 -2.426980 -0.467906 31 1 0 -3.997671 -2.737415 -1.226002 32 1 0 -5.389190 -0.765398 -1.790410 33 1 0 -4.435949 1.514776 -1.582706 34 1 0 -2.120469 1.822016 -0.813098 35 6 0 1.127051 -1.383824 -0.410212 36 6 0 1.610862 -1.642072 -1.826395 37 1 0 2.369527 -2.430280 -1.813027 38 1 0 0.837824 -1.966326 -2.542266 39 1 0 2.094421 -0.761748 -2.268718 40 1 0 1.112940 -2.211325 0.297445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827546 0.000000 3 C 2.788854 1.399565 0.000000 4 C 4.094336 2.421474 1.390620 0.000000 5 C 4.627021 2.799874 2.412459 1.391985 0.000000 6 C 4.123059 2.421689 2.782005 2.407193 1.391300 7 C 2.829228 1.397874 2.410030 2.780950 2.412034 8 H 2.975724 2.155374 3.395140 3.862591 3.386921 9 H 4.974394 3.399768 3.865399 3.391249 2.150729 10 H 5.710569 3.883479 3.394228 2.150510 1.083605 11 H 4.933124 3.400309 2.144671 1.083568 2.150630 12 H 2.890838 2.147911 1.081831 2.149155 3.393640 13 C 1.834511 2.976918 3.670435 4.910568 5.499132 14 C 2.793627 4.282836 4.975838 6.264060 6.888015 15 C 4.101803 5.399034 5.968951 7.174559 7.809229 16 C 4.637437 5.531996 5.946693 6.982799 7.582218 17 C 4.134137 4.601096 4.913243 5.806611 6.353763 18 C 2.838822 3.216184 3.636697 4.629189 5.176726 19 H 2.986783 2.701151 2.960019 3.740252 4.214413 20 H 4.986265 5.138947 5.296088 5.975211 6.459645 21 H 5.720740 6.574042 6.930893 7.905702 8.499284 22 H 4.938827 6.373931 6.964575 8.205329 8.857267 23 H 2.907893 4.642043 5.417524 6.765273 7.387035 24 C 1.862132 2.931672 4.245795 5.337530 5.445681 25 C 2.889359 3.784423 5.135676 6.129142 6.069953 26 C 4.176917 4.978844 6.367042 7.270225 7.042201 27 C 4.663085 5.444164 6.820246 7.697623 7.437076 28 C 4.109874 4.896947 6.186792 7.093446 6.946469 29 C 2.792089 3.678426 4.913088 5.921545 5.962037 30 H 2.863643 3.655643 4.686990 5.691497 5.862972 31 H 4.937812 5.649754 6.861577 7.711227 7.542938 32 H 5.746438 6.480031 7.857861 8.681406 8.333765 33 H 5.036890 5.774740 7.148174 7.997611 7.697472 34 H 3.048908 3.854022 5.106336 6.078678 6.060100 35 C 1.684311 2.851608 3.214829 4.550136 5.384123 36 C 2.830231 4.313614 4.661271 6.008068 6.893308 37 H 3.723867 4.970351 5.082246 6.348928 7.337491 38 H 3.220455 4.846626 5.424226 6.764279 7.507686 39 H 3.125693 4.680914 4.976534 6.348563 7.291065 40 H 2.325419 2.875950 3.041489 4.212406 5.036210 6 7 8 9 10 6 C 0.000000 7 C 1.391620 0.000000 8 H 2.140169 1.081709 0.000000 9 H 1.083406 2.145196 2.456967 0.000000 10 H 2.150584 3.394575 4.280658 2.480660 0.000000 11 H 3.390756 3.864509 4.946158 4.289212 2.479043 12 H 3.863834 3.389312 4.289175 4.947223 4.288782 13 C 5.064770 3.874125 3.968980 5.877598 6.536355 14 C 6.409391 5.157320 5.099265 7.181462 7.932062 15 C 7.386003 6.221756 6.171675 8.127598 8.804288 16 C 7.262456 6.273556 6.327066 7.978619 8.491622 17 C 6.114208 5.274347 5.460795 6.833863 7.211990 18 C 4.889157 3.963086 4.213402 5.676722 6.113699 19 H 4.032249 3.322426 3.759788 4.832444 5.101166 20 H 6.327997 5.692684 5.950620 6.991756 7.201934 21 H 8.211509 7.278822 7.323100 8.895260 9.363850 22 H 8.405020 7.198906 7.082785 9.131818 9.864120 23 H 6.844420 5.515256 5.364559 7.601807 8.459118 24 C 4.502975 3.129330 2.600877 5.028907 6.482016 25 C 4.984373 3.691835 2.926157 5.327031 7.055039 26 C 5.823675 4.643878 3.691622 5.954206 7.962800 27 C 6.207009 5.074298 4.115897 6.287080 8.334172 28 C 5.835378 4.687393 3.895077 6.043592 7.865008 29 C 5.001288 3.749233 3.181303 5.429972 6.948047 30 H 5.083882 3.923241 3.607688 5.611833 6.834713 31 H 6.468785 5.423804 4.685031 6.627249 8.412613 32 H 7.057321 6.011381 5.009418 7.018373 9.181161 33 H 6.447835 5.354948 4.379855 6.479037 8.572757 34 H 5.053766 3.827278 3.197423 5.428284 7.028715 35 C 5.179886 4.056456 4.368366 6.116366 6.423868 36 C 6.669139 5.486289 5.664604 7.581490 7.931643 37 H 7.266246 6.189658 6.470330 8.212610 8.325669 38 H 7.109019 5.847131 5.832303 7.930374 8.561181 39 H 7.098034 5.902575 6.087437 8.031109 8.334172 40 H 4.941920 3.989917 4.412526 5.873029 6.015193 11 12 13 14 15 11 H 0.000000 12 H 2.471572 0.000000 13 C 5.639971 3.591817 0.000000 14 C 6.949732 4.750964 1.400869 0.000000 15 C 7.782909 5.694618 2.425459 1.391747 0.000000 16 C 7.520146 5.724499 2.804162 2.414170 1.394028 17 C 6.336986 4.812595 2.424319 2.782727 2.409611 18 C 5.273620 3.639274 1.398570 2.410978 2.785079 19 H 4.393272 3.165758 2.156640 3.396943 3.867227 20 H 6.413515 5.249734 3.402335 3.866280 3.393712 21 H 8.386401 6.682945 3.887627 3.395876 2.152039 22 H 8.802506 6.637099 3.404080 2.146191 1.083650 23 H 7.475449 5.167271 2.159484 1.084479 2.142511 24 C 6.319682 4.616242 2.871922 3.403677 4.669360 25 C 7.145411 5.579068 3.142668 3.483492 4.473134 26 C 8.319606 6.874942 4.505435 4.663529 5.541972 27 C 8.745289 7.332721 5.402522 5.557627 6.580108 28 C 8.095287 6.638384 5.252493 5.508049 6.715254 29 C 6.886118 5.287051 4.141915 4.549915 5.861454 30 H 6.571611 4.961470 4.479809 4.938588 6.312646 31 H 8.680170 7.298198 6.216822 6.448254 7.682042 32 H 9.737927 8.398284 6.441663 6.523717 7.471140 33 H 9.048647 7.677695 5.066381 5.127565 5.780557 34 H 7.056963 5.517268 2.690920 3.048413 3.805163 35 C 5.148890 2.843485 2.921918 3.456079 4.745641 36 C 6.524659 4.127990 3.497917 3.417921 4.579349 37 H 6.724712 4.416181 4.464136 4.413780 5.480775 38 H 7.375524 5.036350 3.938923 3.645394 4.824576 39 H 6.823677 4.354802 3.169459 2.800960 3.756681 40 H 4.755506 2.741939 3.841035 4.516933 5.809139 16 17 18 19 20 16 C 0.000000 17 C 1.392521 0.000000 18 C 2.416186 1.394395 0.000000 19 H 3.391256 2.143215 1.082224 0.000000 20 H 2.151561 1.083582 2.147647 2.460001 0.000000 21 H 1.083465 2.152111 3.398817 4.285182 2.482104 22 H 2.153005 3.393561 3.868715 4.950872 4.292209 23 H 3.391842 3.867088 3.397992 4.300820 4.950627 24 C 5.363541 5.044368 3.904939 4.123458 5.913950 25 C 5.064775 4.834853 3.943174 4.254669 5.646075 26 C 6.184482 6.064301 5.280265 5.576216 6.836278 27 C 7.353623 7.237501 6.327611 6.567141 8.052789 28 C 7.564693 7.383299 6.308637 6.489295 8.247999 29 C 6.678107 6.410451 5.239990 5.396267 7.290762 30 H 7.152902 6.849192 5.608014 5.704416 7.733529 31 H 8.583591 8.414706 7.308433 7.459165 9.288847 32 H 8.250704 8.186099 7.337518 7.579331 8.978681 33 H 6.315765 6.262350 5.673156 6.000714 6.953584 34 H 4.195597 3.938444 3.220911 3.610215 4.697492 35 C 5.462616 5.146164 3.983260 4.190973 6.026430 36 C 5.563273 5.616047 4.712616 5.194086 6.592882 37 H 6.420212 6.459385 5.576954 5.984351 7.388383 38 H 5.968662 6.154994 5.278967 5.827813 7.186642 39 H 4.761966 4.988648 4.310341 4.957308 5.977476 40 H 6.452649 6.005601 4.761520 4.761428 6.806735 21 22 23 24 25 21 H 0.000000 22 H 2.481482 0.000000 23 H 4.284440 2.459563 0.000000 24 C 6.395852 5.339172 3.226578 0.000000 25 C 5.996543 5.090342 3.454420 1.398958 0.000000 26 C 7.028039 5.998278 4.476730 2.424807 1.392390 27 C 8.240242 6.979461 5.165009 2.803127 2.412775 28 C 8.537238 7.161597 5.013194 2.424511 2.781626 29 C 7.707784 6.416982 4.123016 1.397233 2.405357 30 H 8.209037 6.873407 4.460312 2.145259 3.386762 31 H 9.561427 8.081645 5.866707 3.403552 3.865433 32 H 9.085841 7.793087 6.096907 3.886777 3.395546 33 H 7.042307 6.169930 5.036509 3.403817 2.147804 34 H 5.081213 4.500769 3.321769 2.156829 1.082650 35 C 6.502429 5.408413 3.254065 3.065765 4.291165 36 C 6.510694 4.962249 2.869999 3.819457 4.899847 37 H 7.324826 5.809512 3.891020 4.791753 5.944228 38 H 6.899408 5.061623 2.823932 3.649300 4.664716 39 H 5.636023 4.064610 2.340069 4.212815 5.069140 40 H 7.498987 6.495054 4.317823 3.542160 4.882112 26 27 28 29 30 26 C 0.000000 27 C 1.392121 0.000000 28 C 2.408392 1.392260 0.000000 29 C 2.778822 2.410351 1.390853 0.000000 30 H 3.863549 3.394187 2.150539 1.084823 0.000000 31 H 3.391985 2.150833 1.083823 2.147575 2.475258 32 H 2.151402 1.083651 2.150524 3.392715 4.289820 33 H 1.083764 2.150712 3.391992 3.862574 4.947278 34 H 2.140607 3.388056 3.864197 3.391885 4.287588 35 C 5.439986 5.644395 4.783177 3.421478 2.978214 36 C 5.927443 6.077090 5.246082 4.048745 3.629400 37 H 6.941983 6.984737 6.036266 4.856072 4.249914 38 H 5.488482 5.486003 4.650907 3.641275 3.280822 39 H 6.164979 6.517100 5.876918 4.713446 4.486188 40 H 5.942233 5.967101 4.936143 3.592748 2.886522 31 32 33 34 35 31 H 0.000000 32 H 2.478656 0.000000 33 H 4.289575 2.480121 0.000000 34 H 4.948009 4.281867 2.459297 0.000000 35 C 5.362882 6.689454 6.381505 4.581061 0.000000 36 C 5.745945 7.054826 6.825613 5.191291 1.518663 37 H 6.401573 7.935366 7.869627 6.264340 2.146324 38 H 5.070418 6.386173 6.391518 5.108136 2.229039 39 H 6.488768 7.498881 6.949742 5.153636 2.185596 40 H 5.358732 6.980511 6.943267 5.287351 1.088914 36 37 38 39 40 36 C 0.000000 37 H 1.094086 0.000000 38 H 1.102361 1.758738 0.000000 39 H 1.097475 1.751382 1.762066 0.000000 40 H 2.254478 2.465977 2.863507 3.106408 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 -0.055178 0.043532 0.769553 2 6 0 -1.772038 0.186770 0.159797 3 6 0 -2.611732 1.156726 0.719154 4 6 0 -3.926334 1.285422 0.284318 5 6 0 -4.417507 0.453215 -0.717581 6 6 0 -3.587903 -0.509975 -1.283033 7 6 0 -2.272589 -0.642305 -0.848238 8 1 0 -1.640724 -1.398049 -1.295107 9 1 0 -3.962776 -1.162214 -2.062663 10 1 0 -5.441619 0.556486 -1.056299 11 1 0 -4.566546 2.038906 0.727611 12 1 0 -2.229960 1.803257 1.498003 13 6 0 0.972355 1.319945 -0.055295 14 6 0 2.336753 1.391608 0.254084 15 6 0 3.139480 2.379158 -0.309241 16 6 0 2.592137 3.303563 -1.197614 17 6 0 1.237918 3.237176 -1.515098 18 6 0 0.430544 2.254241 -0.943850 19 1 0 -0.621191 2.219526 -1.196548 20 1 0 0.805925 3.948833 -2.208695 21 1 0 3.218626 4.069727 -1.638520 22 1 0 4.192450 2.423914 -0.057154 23 1 0 2.779710 0.670310 0.932032 24 6 0 0.602081 -1.527128 0.015514 25 6 0 1.277973 -1.587737 -1.207834 26 6 0 1.749338 -2.802752 -1.698041 27 6 0 1.553831 -3.972815 -0.969528 28 6 0 0.889263 -3.922842 0.252862 29 6 0 0.422720 -2.707213 0.741796 30 1 0 -0.081074 -2.664072 1.701573 31 1 0 0.740133 -4.829463 0.827729 32 1 0 1.922632 -4.918542 -1.348850 33 1 0 2.269172 -2.834812 -2.648456 34 1 0 1.437600 -0.686819 -1.786624 35 6 0 -0.066048 0.219935 2.444565 36 6 0 1.185840 0.340231 3.295826 37 1 0 0.901393 0.522450 4.336456 38 1 0 1.843677 -0.544300 3.303352 39 1 0 1.812171 1.190847 2.998147 40 1 0 -0.968415 -0.190290 2.895324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2995385 0.2847371 0.2009464 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 1714.2061082985 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.01D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.68D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999897 -0.002338 -0.001860 0.014011 Ang= -1.64 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. Inv3: Mode=1 IEnd= 26125203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 797. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2398 455. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1917 1909. Error on total polarization charges = 0.01985 SCF Done: E(RB3LYP) = -1115.11600413 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000546574 0.002087814 0.000416413 2 6 -0.001533775 -0.000761697 0.000477137 3 6 0.000022884 -0.000164777 0.000045141 4 6 0.000190982 0.000063704 -0.000123839 5 6 -0.000183441 0.000031028 -0.000092109 6 6 0.000108797 0.000237740 0.000056532 7 6 0.000158420 0.000385574 -0.000158447 8 1 -0.000185963 -0.000165540 -0.000183215 9 1 0.000011523 -0.000064282 0.000013759 10 1 -0.000097437 -0.000048522 -0.000038529 11 1 -0.000024419 -0.000000844 -0.000066853 12 1 0.000083542 -0.000186518 -0.000137499 13 6 0.001118859 0.000736458 -0.000726310 14 6 -0.000513668 0.000905918 -0.000713186 15 6 0.000106573 -0.000081132 0.001318550 16 6 -0.000256143 -0.001393739 0.000361203 17 6 -0.000322869 -0.001569307 -0.000640053 18 6 0.000096335 0.000310580 -0.001680460 19 1 -0.000195875 0.000010600 0.000171060 20 1 0.000055732 -0.000084102 -0.000023389 21 1 -0.000126432 0.000040271 0.000093046 22 1 -0.000034272 0.000029722 0.000112316 23 1 -0.000329065 0.001752197 0.000289951 24 6 -0.002710548 0.000754132 -0.000063043 25 6 0.000114131 -0.000336053 0.000900822 26 6 0.000143122 -0.000186245 0.000075706 27 6 0.000100979 0.000045456 -0.000057448 28 6 -0.000023769 -0.000388923 0.000054601 29 6 0.000617309 0.000331037 0.000075477 30 1 -0.000045859 -0.000312357 -0.000157121 31 1 0.000034662 0.000040588 0.000028023 32 1 0.000025180 0.000124976 -0.000025090 33 1 0.000036838 0.000009424 -0.000090949 34 1 0.000198830 0.000267861 0.000033826 35 6 0.001943227 -0.001707040 0.000005777 36 6 0.000501451 -0.000272116 0.001358467 37 1 -0.000277517 0.000218383 0.000042018 38 1 0.000225448 -0.000012857 0.001011497 39 1 -0.000665699 -0.001531710 0.000893541 40 1 0.001085355 0.000884296 -0.002857325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857325 RMS 0.000702931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003453936 RMS 0.000715498 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 8 9 10 11 DE= -1.44D-04 DEPred=-1.24D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.3541D+00 3.9910D-01 Trust test= 1.17D+00 RLast= 1.33D-01 DXMaxT set to 8.05D-01 ITU= 1 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00363 0.00478 0.00736 0.01039 Eigenvalues --- 0.01070 0.01676 0.01739 0.01876 0.02111 Eigenvalues --- 0.02128 0.02160 0.02167 0.02175 0.02186 Eigenvalues --- 0.02196 0.02200 0.02205 0.02210 0.02214 Eigenvalues --- 0.02218 0.02224 0.02225 0.02233 0.02250 Eigenvalues --- 0.02273 0.02324 0.02360 0.02365 0.02382 Eigenvalues --- 0.02388 0.02405 0.02467 0.06149 0.06381 Eigenvalues --- 0.06512 0.07052 0.08736 0.14733 0.15423 Eigenvalues --- 0.15878 0.15970 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16018 Eigenvalues --- 0.16047 0.16214 0.16605 0.19920 0.20636 Eigenvalues --- 0.21993 0.21998 0.22001 0.22010 0.22054 Eigenvalues --- 0.22085 0.23244 0.23554 0.23608 0.23946 Eigenvalues --- 0.25090 0.25359 0.25474 0.25846 0.27758 Eigenvalues --- 0.32272 0.33525 0.34713 0.34978 0.35488 Eigenvalues --- 0.35572 0.35604 0.35639 0.35645 0.35669 Eigenvalues --- 0.35673 0.35674 0.35686 0.35750 0.35757 Eigenvalues --- 0.35782 0.35802 0.35818 0.35850 0.36448 Eigenvalues --- 0.41649 0.42260 0.42401 0.42594 0.42772 Eigenvalues --- 0.44065 0.46013 0.46148 0.46411 0.46566 Eigenvalues --- 0.46667 0.47164 0.47412 0.47557 0.47736 Eigenvalues --- 0.48200 0.49459 0.49553 0.60371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.73524766D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.09384 -0.03980 -2.00000 -0.15294 -2.06432 RFO-DIIS coefs: 2.41157 0.75165 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07890420 RMS(Int)= 0.00348451 Iteration 2 RMS(Cart)= 0.00460912 RMS(Int)= 0.00032879 Iteration 3 RMS(Cart)= 0.00001804 RMS(Int)= 0.00032857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45356 -0.00016 0.00013 0.00060 0.00073 3.45429 R2 3.46672 0.00099 0.00891 -0.00370 0.00521 3.47193 R3 3.51892 0.00117 0.00322 -0.00141 0.00181 3.52073 R4 3.18289 0.00345 0.01239 -0.00296 0.00943 3.19232 R5 2.64479 -0.00011 0.00052 0.00000 0.00053 2.64532 R6 2.64160 -0.00023 -0.00094 0.00081 -0.00013 2.64147 R7 2.62789 -0.00015 -0.00068 0.00010 -0.00058 2.62731 R8 2.04436 0.00016 0.00015 0.00040 0.00055 2.04491 R9 2.63047 0.00025 0.00076 -0.00039 0.00038 2.63085 R10 2.04765 -0.00006 -0.00014 0.00001 -0.00012 2.04753 R11 2.62918 -0.00010 -0.00074 0.00014 -0.00059 2.62858 R12 2.04772 -0.00004 -0.00010 -0.00001 -0.00011 2.04760 R13 2.62978 -0.00009 0.00053 -0.00027 0.00026 2.63004 R14 2.04734 -0.00001 0.00001 -0.00004 -0.00003 2.04731 R15 2.04413 0.00024 0.00043 -0.00039 0.00004 2.04417 R16 2.64726 0.00014 -0.00122 -0.00043 -0.00166 2.64560 R17 2.64291 -0.00160 -0.00220 -0.00059 -0.00280 2.64012 R18 2.63002 -0.00132 -0.00247 0.00034 -0.00214 2.62788 R19 2.04937 -0.00142 -0.00326 0.00029 -0.00296 2.04640 R20 2.63433 -0.00166 -0.00199 -0.00044 -0.00242 2.63191 R21 2.04780 -0.00011 -0.00016 0.00001 -0.00015 2.04765 R22 2.63148 -0.00154 -0.00316 0.00039 -0.00275 2.62873 R23 2.04745 -0.00004 -0.00006 0.00003 -0.00003 2.04742 R24 2.63502 -0.00199 -0.00253 -0.00067 -0.00320 2.63182 R25 2.04767 -0.00007 -0.00001 -0.00001 -0.00003 2.04765 R26 2.04511 0.00018 0.00048 0.00029 0.00077 2.04588 R27 2.64365 -0.00076 -0.00244 0.00039 -0.00206 2.64158 R28 2.64039 -0.00015 0.00127 -0.00175 -0.00049 2.63989 R29 2.63123 -0.00018 0.00055 -0.00066 -0.00011 2.63113 R30 2.04591 0.00032 0.00002 0.00080 0.00083 2.04674 R31 2.63073 0.00003 -0.00089 0.00072 -0.00016 2.63057 R32 2.04802 0.00001 0.00000 0.00000 0.00000 2.04802 R33 2.63099 0.00015 0.00092 -0.00041 0.00053 2.63152 R34 2.04780 -0.00003 -0.00009 0.00003 -0.00006 2.04774 R35 2.62833 -0.00007 -0.00072 0.00082 0.00010 2.62843 R36 2.04813 -0.00005 -0.00020 0.00004 -0.00016 2.04796 R37 2.05002 0.00019 0.00019 -0.00005 0.00014 2.05016 R38 2.86986 -0.00288 -0.00421 -0.00214 -0.00635 2.86351 R39 2.05775 -0.00254 -0.00475 -0.00097 -0.00572 2.05203 R40 2.06752 -0.00035 -0.00058 0.00020 -0.00038 2.06715 R41 2.08316 -0.00081 -0.00240 0.00028 -0.00212 2.08104 R42 2.07393 -0.00188 -0.00451 -0.00004 -0.00455 2.06938 A1 1.89826 0.00054 -0.01139 0.00450 -0.00701 1.89124 A2 1.83650 -0.00138 -0.00332 0.00052 -0.00280 1.83370 A3 1.89392 -0.00060 -0.00879 0.00417 -0.00482 1.88910 A4 1.77941 -0.00037 0.00209 0.00006 0.00240 1.78181 A5 1.95831 0.00035 0.02074 -0.00601 0.01492 1.97323 A6 2.08669 0.00139 -0.00172 -0.00247 -0.00398 2.08271 A7 2.07670 -0.00001 0.00086 -0.00061 0.00025 2.07695 A8 2.13000 -0.00038 -0.00173 0.00107 -0.00067 2.12933 A9 2.07648 0.00039 0.00086 -0.00046 0.00039 2.07688 A10 2.10173 -0.00021 -0.00067 0.00047 -0.00019 2.10153 A11 2.08310 0.00003 0.00176 -0.00004 0.00172 2.08482 A12 2.09834 0.00018 -0.00109 -0.00043 -0.00152 2.09682 A13 2.09821 -0.00009 0.00015 -0.00020 -0.00005 2.09817 A14 2.08860 -0.00000 -0.00032 0.00017 -0.00015 2.08845 A15 2.09637 0.00009 0.00017 0.00002 0.00019 2.09656 A16 2.08980 0.00012 0.00002 0.00005 0.00008 2.08988 A17 2.09612 0.00003 0.00049 -0.00023 0.00027 2.09639 A18 2.09726 -0.00016 -0.00052 0.00017 -0.00034 2.09692 A19 2.09721 -0.00006 0.00011 0.00022 0.00033 2.09754 A20 2.09777 0.00001 -0.00006 -0.00017 -0.00022 2.09755 A21 2.08820 0.00005 -0.00005 -0.00006 -0.00011 2.08809 A22 2.10291 -0.00016 -0.00050 -0.00008 -0.00058 2.10233 A23 2.09799 -0.00000 -0.00003 0.00062 0.00059 2.09857 A24 2.08228 0.00016 0.00052 -0.00053 -0.00002 2.08226 A25 2.07353 0.00298 0.01589 -0.00118 0.01481 2.08834 A26 2.13350 -0.00240 -0.01359 -0.00042 -0.01388 2.11962 A27 2.07539 -0.00058 -0.00218 0.00110 -0.00102 2.07438 A28 2.10443 -0.00012 0.00026 -0.00075 -0.00052 2.10392 A29 2.09654 0.00078 0.00357 -0.00000 0.00357 2.10011 A30 2.08219 -0.00066 -0.00381 0.00076 -0.00304 2.07915 A31 2.09672 0.00008 0.00106 -0.00026 0.00080 2.09752 A32 2.08932 -0.00001 -0.00085 0.00046 -0.00039 2.08893 A33 2.09714 -0.00007 -0.00021 -0.00020 -0.00041 2.09673 A34 2.08922 0.00000 -0.00096 0.00061 -0.00033 2.08889 A35 2.09580 0.00009 0.00097 -0.00038 0.00058 2.09639 A36 2.09816 -0.00010 -0.00001 -0.00023 -0.00025 2.09791 A37 2.09820 0.00020 -0.00015 -0.00042 -0.00056 2.09763 A38 2.09709 -0.00008 0.00040 -0.00010 0.00029 2.09738 A39 2.08790 -0.00012 -0.00024 0.00052 0.00027 2.08817 A40 2.10236 0.00042 0.00197 -0.00030 0.00165 2.10401 A41 2.09834 -0.00024 -0.00018 -0.00097 -0.00114 2.09720 A42 2.08249 -0.00018 -0.00180 0.00127 -0.00051 2.08198 A43 2.16660 -0.00016 0.00335 -0.00374 -0.00024 2.16636 A44 2.04496 -0.00043 -0.00593 0.00280 -0.00300 2.04196 A45 2.07143 0.00060 0.00202 0.00114 0.00322 2.07465 A46 2.10509 -0.00031 -0.00173 -0.00009 -0.00186 2.10323 A47 2.09749 0.00007 0.00084 -0.00062 0.00023 2.09772 A48 2.08060 0.00024 0.00091 0.00071 0.00163 2.08224 A49 2.09629 0.00007 0.00087 -0.00072 0.00014 2.09643 A50 2.09086 -0.00005 -0.00068 0.00064 -0.00004 2.09082 A51 2.09604 -0.00002 -0.00019 0.00008 -0.00011 2.09593 A52 2.09016 0.00010 0.00038 0.00039 0.00078 2.09095 A53 2.09733 -0.00017 -0.00095 -0.00028 -0.00124 2.09609 A54 2.09568 0.00008 0.00057 -0.00011 0.00045 2.09613 A55 2.09455 -0.00027 -0.00080 0.00017 -0.00063 2.09391 A56 2.09595 0.00016 0.00047 -0.00023 0.00025 2.09620 A57 2.09267 0.00011 0.00032 0.00006 0.00038 2.09305 A58 2.10877 -0.00018 -0.00075 -0.00091 -0.00168 2.10709 A59 2.07820 0.00036 0.00281 -0.00145 0.00137 2.07957 A60 2.09619 -0.00017 -0.00207 0.00237 0.00032 2.09650 A61 2.16568 0.00300 0.01079 0.00015 0.01346 2.17914 A62 1.95795 0.00052 -0.01424 0.01277 0.00142 1.95938 A63 2.07250 -0.00337 -0.02912 0.00640 -0.02026 2.05224 A64 1.90924 0.00001 -0.00053 0.00216 0.00161 1.91086 A65 2.01772 -0.00080 -0.00816 -0.00078 -0.00893 2.00878 A66 1.96038 0.00015 0.00881 -0.00079 0.00801 1.96839 A67 1.85698 0.00020 0.00045 -0.00035 0.00012 1.85710 A68 1.85175 0.00001 -0.00182 0.00268 0.00082 1.85258 A69 1.85792 0.00050 0.00130 -0.00265 -0.00135 1.85657 D1 -1.42257 -0.00058 -0.00012 -0.01465 -0.01465 -1.43722 D2 1.71880 -0.00067 -0.00581 -0.01678 -0.02247 1.69633 D3 2.96501 0.00025 0.00345 -0.01676 -0.01332 2.95169 D4 -0.17680 0.00015 -0.00223 -0.01889 -0.02114 -0.19793 D5 0.71229 -0.00019 0.01308 -0.01667 -0.00370 0.70859 D6 -2.42952 -0.00028 0.00740 -0.01880 -0.01152 -2.44103 D7 -3.13369 0.00133 -0.14064 0.07223 -0.06833 3.08117 D8 0.05013 0.00106 -0.15197 0.08595 -0.06590 -0.01576 D9 -1.19957 -0.00018 -0.14734 0.07444 -0.07288 -1.27245 D10 1.98425 -0.00045 -0.15868 0.08816 -0.07045 1.91380 D11 1.05411 0.00150 -0.13455 0.06778 -0.06693 0.98718 D12 -2.04525 0.00122 -0.14588 0.08151 -0.06450 -2.10975 D13 1.59353 -0.00004 0.05828 -0.06472 -0.00644 1.58709 D14 -1.56979 0.00000 0.04633 -0.05385 -0.00755 -1.57734 D15 -0.38697 -0.00000 0.07105 -0.06985 0.00128 -0.38569 D16 2.73290 0.00004 0.05910 -0.05897 0.00017 2.73307 D17 -2.55713 -0.00105 0.04257 -0.06039 -0.01785 -2.57497 D18 0.56274 -0.00101 0.03062 -0.04952 -0.01895 0.54379 D19 -2.99802 -0.00123 -0.15447 0.04145 -0.11296 -3.11098 D20 0.58770 -0.00062 -0.08729 -0.00698 -0.09446 0.49324 D21 -0.90012 -0.00073 -0.16202 0.04609 -0.11565 -1.01577 D22 2.68560 -0.00013 -0.09484 -0.00234 -0.09715 2.58845 D23 1.18120 0.00015 -0.14123 0.03896 -0.10224 1.07896 D24 -1.51627 0.00075 -0.07405 -0.00947 -0.08374 -1.60001 D25 -3.13357 -0.00013 -0.00239 -0.00305 -0.00544 -3.13901 D26 0.00236 -0.00016 -0.00264 -0.00278 -0.00542 -0.00306 D27 0.00823 -0.00004 0.00312 -0.00099 0.00214 0.01037 D28 -3.13902 -0.00007 0.00287 -0.00071 0.00216 -3.13687 D29 3.13537 0.00015 0.00360 0.00361 0.00721 -3.14061 D30 -0.00075 0.00018 0.00559 0.00339 0.00898 0.00823 D31 -0.00644 0.00005 -0.00209 0.00148 -0.00061 -0.00705 D32 3.14063 0.00008 -0.00010 0.00126 0.00117 -3.14139 D33 -0.00541 0.00002 -0.00207 -0.00021 -0.00228 -0.00769 D34 3.13889 -0.00001 -0.00148 0.00006 -0.00142 3.13747 D35 -3.14129 0.00005 -0.00182 -0.00049 -0.00231 3.13958 D36 0.00301 0.00002 -0.00123 -0.00021 -0.00145 0.00156 D37 0.00067 0.00000 -0.00005 0.00092 0.00087 0.00154 D38 -3.13950 -0.00004 0.00003 0.00059 0.00062 -3.13888 D39 3.13954 0.00003 -0.00064 0.00064 0.00001 3.13955 D40 -0.00062 -0.00002 -0.00056 0.00031 -0.00025 -0.00087 D41 0.00112 0.00001 0.00108 -0.00043 0.00065 0.00178 D42 3.14062 -0.00006 -0.00014 -0.00040 -0.00055 3.14007 D43 3.14129 0.00006 0.00101 -0.00009 0.00091 -3.14099 D44 -0.00240 -0.00002 -0.00022 -0.00007 -0.00029 -0.00269 D45 0.00181 -0.00004 0.00001 -0.00078 -0.00078 0.00103 D46 3.13798 -0.00007 -0.00197 -0.00056 -0.00254 3.13544 D47 -3.13769 0.00003 0.00122 -0.00081 0.00041 -3.13728 D48 -0.00153 0.00000 -0.00075 -0.00059 -0.00134 -0.00287 D49 -3.09661 0.00015 -0.00997 0.01437 0.00469 -3.09192 D50 0.05277 0.00039 -0.01285 0.01415 0.00153 0.05430 D51 0.00418 0.00037 0.00093 0.00108 0.00199 0.00618 D52 -3.12962 0.00061 -0.00196 0.00086 -0.00117 -3.13079 D53 3.10334 -0.00008 0.00535 -0.01266 -0.00700 3.09634 D54 -0.04054 0.00006 0.01013 -0.01421 -0.00382 -0.04436 D55 0.00401 -0.00043 -0.00605 0.00113 -0.00496 -0.00094 D56 -3.13987 -0.00029 -0.00126 -0.00042 -0.00178 3.14154 D57 -0.00816 -0.00008 0.00366 -0.00228 0.00143 -0.00672 D58 3.13750 0.00001 0.00203 -0.00204 -0.00001 3.13749 D59 3.12571 -0.00031 0.00654 -0.00206 0.00459 3.13030 D60 -0.01181 -0.00022 0.00492 -0.00183 0.00314 -0.00867 D61 0.00388 -0.00014 -0.00316 0.00126 -0.00193 0.00195 D62 -3.13760 0.00006 -0.00290 0.00190 -0.00103 -3.13863 D63 3.14138 -0.00024 -0.00153 0.00103 -0.00048 3.14091 D64 -0.00009 -0.00003 -0.00126 0.00166 0.00042 0.00033 D65 0.00429 0.00008 -0.00194 0.00094 -0.00103 0.00327 D66 -3.13607 0.00013 -0.00337 0.00145 -0.00190 -3.13797 D67 -3.13741 -0.00012 -0.00220 0.00030 -0.00193 -3.13934 D68 0.00541 -0.00008 -0.00363 0.00082 -0.00279 0.00261 D69 -0.00828 0.00021 0.00661 -0.00215 0.00451 -0.00376 D70 3.13558 0.00007 0.00187 -0.00061 0.00136 3.13695 D71 3.13209 0.00016 0.00803 -0.00266 0.00538 3.13747 D72 -0.00723 0.00002 0.00330 -0.00112 0.00223 -0.00501 D73 3.13169 -0.00009 -0.01390 0.01324 -0.00055 3.13114 D74 -0.01324 0.00002 -0.01118 0.01429 0.00321 -0.01004 D75 0.01213 -0.00012 -0.00153 0.00219 0.00065 0.01278 D76 -3.13281 -0.00001 0.00119 0.00325 0.00441 -3.12840 D77 -3.13635 0.00005 0.01024 -0.01124 -0.00090 -3.13725 D78 -0.00300 -0.00006 0.00881 -0.00943 -0.00054 -0.00354 D79 -0.01525 0.00008 -0.00094 -0.00105 -0.00199 -0.01724 D80 3.11810 -0.00003 -0.00237 0.00076 -0.00163 3.11647 D81 -0.00279 0.00008 0.00226 -0.00179 0.00048 -0.00231 D82 3.13907 0.00012 0.00312 -0.00091 0.00221 3.14128 D83 -3.14107 -0.00003 -0.00044 -0.00283 -0.00323 3.13888 D84 0.00078 0.00001 0.00043 -0.00195 -0.00150 -0.00072 D85 -0.00370 0.00002 -0.00050 0.00023 -0.00028 -0.00398 D86 -3.13870 0.00001 -0.00006 0.00051 0.00043 -3.13826 D87 3.13763 -0.00002 -0.00137 -0.00065 -0.00201 3.13561 D88 0.00263 -0.00003 -0.00093 -0.00038 -0.00130 0.00133 D89 0.00063 -0.00006 -0.00194 0.00091 -0.00104 -0.00041 D90 -3.13422 -0.00001 -0.00001 0.00002 0.00002 -3.13420 D91 3.13563 -0.00006 -0.00239 0.00063 -0.00176 3.13387 D92 0.00078 -0.00000 -0.00045 -0.00026 -0.00070 0.00008 D93 0.00900 0.00001 0.00265 -0.00050 0.00217 0.01117 D94 -3.12426 0.00011 0.00407 -0.00230 0.00181 -3.12245 D95 -3.13932 -0.00004 0.00072 0.00039 0.00111 -3.13821 D96 0.01060 0.00006 0.00215 -0.00142 0.00075 0.01135 D97 3.06503 -0.00009 -0.01246 -0.06077 -0.07274 2.99229 D98 -1.12311 -0.00037 -0.01778 -0.06013 -0.07745 -1.20056 D99 1.01368 -0.00019 -0.01522 -0.06500 -0.07977 0.93391 D100 -0.54757 0.00032 -0.07797 -0.00807 -0.08649 -0.63407 D101 1.54747 0.00004 -0.08329 -0.00743 -0.09120 1.45627 D102 -2.59893 0.00021 -0.08073 -0.01231 -0.09352 -2.69245 Item Value Threshold Converged? Maximum Force 0.003454 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.484343 0.001800 NO RMS Displacement 0.079873 0.001200 NO Predicted change in Energy=-2.444622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.047197 -0.161283 -0.011082 2 6 0 -0.043686 -0.071569 1.812382 3 6 0 1.133743 -0.203597 2.557897 4 6 0 1.098019 -0.143057 3.946431 5 6 0 -0.110125 0.058914 4.608075 6 6 0 -1.283707 0.198365 3.874522 7 6 0 -1.251825 0.134286 2.484606 8 1 0 -2.173746 0.238827 1.928483 9 1 0 -2.228008 0.354396 4.382150 10 1 0 -0.135694 0.108336 5.690190 11 1 0 2.016177 -0.250580 4.511590 12 1 0 2.073775 -0.358777 2.044821 13 6 0 0.543260 1.489230 -0.647700 14 6 0 0.755758 1.667073 -2.019993 15 6 0 1.188547 2.892340 -2.515196 16 6 0 1.407679 3.959998 -1.648115 17 6 0 1.193795 3.794384 -0.283606 18 6 0 0.766331 2.565928 0.214171 19 1 0 0.608568 2.451918 1.279162 20 1 0 1.358590 4.620691 0.397700 21 1 0 1.742231 4.914961 -2.035391 22 1 0 1.352253 3.013450 -3.579459 23 1 0 0.580594 0.851588 -2.710643 24 6 0 -1.723167 -0.282530 -0.578721 25 6 0 -2.522382 0.819762 -0.895326 26 6 0 -3.834767 0.641212 -1.324690 27 6 0 -4.361929 -0.641522 -1.444956 28 6 0 -3.571224 -1.746236 -1.139082 29 6 0 -2.258816 -1.565469 -0.715376 30 1 0 -1.635072 -2.424956 -0.493506 31 1 0 -3.974486 -2.747318 -1.237563 32 1 0 -5.382377 -0.780243 -1.782107 33 1 0 -4.444259 1.504017 -1.566837 34 1 0 -2.124829 1.823536 -0.808901 35 6 0 1.135092 -1.385026 -0.426626 36 6 0 1.522593 -1.754672 -1.844142 37 1 0 2.350035 -2.469804 -1.821493 38 1 0 0.723321 -2.222630 -2.439883 39 1 0 1.877711 -0.896382 -2.424145 40 1 0 1.185553 -2.164315 0.327904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827930 0.000000 3 C 2.789627 1.399844 0.000000 4 C 4.094687 2.421315 1.390313 0.000000 5 C 4.627077 2.799524 2.412333 1.392184 0.000000 6 C 4.122933 2.421351 2.781932 2.407147 1.390985 7 C 2.829007 1.397806 2.410492 2.781298 2.412111 8 H 2.975666 2.155685 3.395788 3.862951 3.386902 9 H 4.974231 3.399473 3.865311 3.391130 2.150298 10 H 5.710573 3.883069 3.394118 2.150800 1.083545 11 H 4.933499 3.400118 2.144252 1.083504 2.150874 12 H 2.893572 2.149455 1.082122 2.148198 3.393251 13 C 1.837268 2.971970 3.672898 4.906950 5.485971 14 C 2.807253 4.283584 4.959774 6.244352 6.875115 15 C 4.110704 5.388051 5.943408 7.139640 7.775335 16 C 4.638507 5.507725 5.924618 6.944775 7.527423 17 C 4.127501 4.568383 4.905262 5.779778 6.291461 18 C 2.829412 3.188542 3.646685 4.623677 5.134168 19 H 2.967943 2.660404 2.993782 3.753370 4.162289 20 H 4.975353 5.097550 5.290630 5.945981 6.379200 21 H 5.721820 6.546781 6.904215 7.860073 8.434930 22 H 4.951305 6.366942 6.932840 8.164999 8.826298 23 H 2.932244 4.658294 5.401565 6.750829 7.393853 24 C 1.863090 2.929596 4.243410 5.334373 5.442548 25 C 2.889130 3.777577 5.132178 6.121840 6.056838 26 C 4.176029 4.972079 6.361939 7.261692 7.029205 27 C 4.661225 5.438962 6.813003 7.689379 7.430183 28 C 4.108215 4.894810 6.179328 7.087627 6.947487 29 C 2.790245 3.678057 4.906981 5.918111 5.966123 30 H 2.861289 3.658969 4.681007 5.691211 5.875474 31 H 4.936169 5.649158 6.853468 7.706249 7.548490 32 H 5.744555 6.474889 7.850348 8.672813 8.326779 33 H 5.036545 5.767724 7.144472 7.989107 7.681313 34 H 3.048561 3.846259 5.105182 6.071855 6.042892 35 C 1.689301 2.850938 3.209852 4.546151 5.383655 36 C 2.841794 4.319287 4.683480 6.025638 6.898259 37 H 3.729600 4.968549 5.078790 6.344308 7.333904 38 H 3.256589 4.826709 5.405806 6.726815 7.454783 39 H 3.116733 4.724431 5.084700 6.462171 7.369952 40 H 2.328712 2.845046 2.969843 4.145707 4.994136 6 7 8 9 10 6 C 0.000000 7 C 1.391758 0.000000 8 H 2.140297 1.081729 0.000000 9 H 1.083391 2.145240 2.456986 0.000000 10 H 2.150044 3.394435 4.280317 2.479777 0.000000 11 H 3.390670 3.864793 4.946454 4.289039 2.479610 12 H 3.864052 3.390596 4.290932 4.947430 4.288200 13 C 5.045259 3.856105 3.947448 5.853817 6.522016 14 C 6.407951 5.164421 5.119799 7.184248 7.916519 15 C 7.361933 6.209694 6.171907 8.104776 8.765424 16 C 7.203678 6.228035 6.282179 7.910922 8.430186 17 C 6.029876 5.200036 5.373608 6.731385 7.144280 18 C 4.817280 3.891107 4.122901 5.588291 6.069613 19 H 3.923660 3.207114 3.613954 4.698330 5.050097 20 H 6.215062 5.594396 5.832789 6.851336 7.113697 21 H 8.144302 7.228388 7.274160 8.817391 9.290578 22 H 8.392546 7.200257 7.104128 9.125572 9.827516 23 H 6.875080 5.555439 5.429858 7.644813 8.464012 24 C 4.500640 3.127278 2.600174 5.027005 6.478587 25 C 4.967082 3.675341 2.903951 5.306126 7.040698 26 C 5.808255 4.630259 3.674785 5.935652 7.948311 27 C 6.203040 5.071102 4.116218 6.284952 8.326683 28 C 5.843837 4.695433 3.911953 6.058125 7.866464 29 C 5.012895 3.760730 3.201986 5.447165 6.952737 30 H 5.107341 3.945345 3.640321 5.643438 6.848634 31 H 6.484655 5.437928 4.709944 6.652216 8.419313 32 H 7.053667 6.008549 5.010219 7.016802 9.173466 33 H 6.426679 5.336852 4.355824 6.451655 8.554303 34 H 5.028232 3.803010 3.163379 5.395927 7.009761 35 C 5.182431 4.059675 4.373997 6.120487 6.423431 36 C 6.662793 5.477557 5.645322 7.568481 7.936428 37 H 7.264145 6.188471 6.470208 8.210954 8.321720 38 H 7.054154 5.805760 5.790888 7.867118 8.501141 39 H 7.132058 5.912031 6.053790 8.046554 8.420552 40 H 4.925241 3.984438 4.429653 5.867982 5.971997 11 12 13 14 15 11 H 0.000000 12 H 2.469812 0.000000 13 C 5.640452 3.606560 0.000000 14 C 6.922979 4.729054 1.399990 0.000000 15 C 7.742006 5.669846 2.423356 1.390616 0.000000 16 C 7.486068 5.721300 2.802275 2.412633 1.392746 17 C 6.327081 4.841971 2.422705 2.780714 2.407012 18 C 5.287972 3.689795 1.397090 2.408224 2.781053 19 H 4.442235 3.260839 2.154955 3.394418 3.863612 20 H 6.409821 5.293354 3.400541 3.864261 3.391324 21 H 8.343909 6.676104 3.885724 3.394428 2.151226 22 H 8.749844 6.597351 3.401901 2.144871 1.083569 23 H 7.445558 5.129232 2.159563 1.082910 2.138334 24 C 6.316247 4.615794 2.877600 3.467461 4.723115 25 C 7.139950 5.581942 3.147644 3.567774 4.548687 26 C 8.312100 6.874915 4.510496 4.754867 5.631924 27 C 8.735760 7.326443 5.407087 5.643668 6.666437 28 C 8.086169 6.627842 5.257249 5.581169 6.787156 29 C 6.879366 5.276945 4.145769 4.608580 5.915719 30 H 6.565859 4.946488 4.482159 4.979049 6.350881 31 H 8.670323 7.284273 6.221439 6.517227 7.752097 32 H 9.727783 8.391497 6.445972 6.612310 7.563222 33 H 9.042297 7.681071 5.071526 5.222271 5.878379 34 H 7.053901 5.525803 2.693779 3.128739 3.877144 35 C 5.142884 2.835906 2.942870 3.463816 4.760341 36 C 6.549905 4.168497 3.593531 3.511025 4.707082 37 H 6.718955 4.413744 4.507346 4.437891 5.530178 38 H 7.340534 5.040858 4.125802 3.912435 5.136635 39 H 6.967112 4.505455 3.260009 2.827264 3.851967 40 H 4.674992 2.645130 3.835717 4.514075 5.801119 16 17 18 19 20 16 C 0.000000 17 C 1.391064 0.000000 18 C 2.413062 1.392700 0.000000 19 H 3.388485 2.141716 1.082633 0.000000 20 H 2.150415 1.083567 2.146277 2.458268 0.000000 21 H 1.083449 2.150633 3.395712 4.282292 2.480667 22 H 2.151537 3.390813 3.864610 4.947179 4.289646 23 H 3.387513 3.863492 3.395290 4.298881 4.947041 24 C 5.380041 5.021652 3.865228 4.045482 5.873006 25 C 5.086566 4.799224 3.885320 4.146707 5.583988 26 C 6.213066 6.026010 5.219457 5.459114 6.765637 27 C 7.382657 7.203615 6.272119 6.457246 7.988154 28 C 7.590104 7.357698 6.264218 6.398676 8.197714 29 C 6.696564 6.390226 5.204231 5.323484 7.252113 30 H 7.166525 6.835696 5.583589 5.653333 7.706971 31 H 8.609549 8.391367 7.267287 7.373625 9.241393 32 H 8.282071 8.149771 7.279326 7.463890 8.908551 33 H 6.346938 6.219335 5.608020 5.876163 6.873581 34 H 4.212762 3.895311 3.155412 3.496617 4.627545 35 C 5.489592 5.181717 4.019533 4.231912 6.066144 36 C 5.719186 5.773683 4.845222 5.318447 6.760031 37 H 6.500803 6.553018 5.657795 6.072077 7.495526 38 H 6.270576 6.409004 5.475047 5.974601 7.435488 39 H 4.940403 5.201244 4.492601 5.151341 6.218553 40 H 6.439037 5.990001 4.750145 4.748411 6.787571 21 22 23 24 25 21 H 0.000000 22 H 2.480317 0.000000 23 H 4.279762 2.454373 0.000000 24 C 6.414419 5.415360 3.337459 0.000000 25 C 6.021405 5.199003 3.595115 1.397866 0.000000 26 C 7.062077 6.133244 4.632552 2.422525 1.392332 27 C 8.275499 7.111034 5.316002 2.800411 2.412753 28 C 8.567830 7.269847 5.143548 2.423170 2.782773 29 C 7.729605 6.496868 4.229126 1.396971 2.406486 30 H 8.225446 6.929897 4.534381 2.145929 3.387768 31 H 9.593117 8.188106 5.989228 3.402600 3.866496 32 H 9.124666 7.935857 6.251566 3.884028 3.394992 33 H 7.080024 6.318907 5.194527 3.401833 2.147731 34 H 5.100523 4.602390 3.446828 2.156347 1.083089 35 C 6.530435 5.416098 3.244480 3.067291 4.296264 36 C 6.675988 5.076941 2.903581 3.781991 4.887718 37 H 7.412822 5.843979 3.866931 4.787445 5.951426 38 H 7.221287 5.395435 3.089417 3.634998 4.709181 39 H 5.825907 4.110675 2.195449 4.092521 4.964197 40 H 7.484063 6.488800 4.323704 3.581024 4.914242 26 27 28 29 30 26 C 0.000000 27 C 1.392038 0.000000 28 C 2.409110 1.392539 0.000000 29 C 2.779268 2.410196 1.390905 0.000000 30 H 3.864054 3.394354 2.150840 1.084897 0.000000 31 H 3.392528 2.151162 1.083736 2.147782 2.475964 32 H 2.150549 1.083619 2.151022 3.392805 4.290439 33 H 1.083766 2.150575 3.392537 3.863016 4.947768 34 H 2.141919 3.389055 3.865792 3.392942 4.288242 35 C 5.441660 5.639772 4.773623 3.410946 2.959685 36 C 5.891639 6.002171 5.142388 3.950819 3.499192 37 H 6.940967 6.966696 6.004211 4.825228 4.200790 38 H 5.497400 5.417522 4.512443 3.506982 3.064529 39 H 6.017093 6.321145 5.662555 4.525310 4.289936 40 H 5.983783 6.019674 4.995374 3.648387 2.949334 31 32 33 34 35 31 H 0.000000 32 H 2.479529 0.000000 33 H 4.289867 2.478760 0.000000 34 H 4.949514 4.282338 2.460958 0.000000 35 C 5.349883 6.684347 6.385595 4.590000 0.000000 36 C 5.618823 6.973663 6.804358 5.213348 1.515305 37 H 6.357481 7.914946 7.875185 6.283512 2.144407 38 H 4.877526 6.308145 6.430707 5.209944 2.219086 39 H 6.251572 7.289347 6.816466 5.101696 2.186398 40 H 5.423705 7.036014 6.981510 5.306026 1.085887 36 37 38 39 40 36 C 0.000000 37 H 1.093886 0.000000 38 H 1.101239 1.757755 0.000000 39 H 1.095068 1.749839 1.758351 0.000000 40 H 2.235886 2.463584 2.806725 3.108136 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 -0.040514 0.030195 0.775645 2 6 0 -1.765465 0.082718 0.173056 3 6 0 -2.663729 0.979208 0.763811 4 6 0 -3.983302 1.041466 0.330430 5 6 0 -4.420987 0.217586 -0.702928 6 6 0 -3.532997 -0.670927 -1.300303 7 6 0 -2.212437 -0.738430 -0.866075 8 1 0 -1.535441 -1.438592 -1.336806 9 1 0 -3.866351 -1.316349 -2.104071 10 1 0 -5.449121 0.269262 -1.041072 11 1 0 -4.669233 1.737191 0.798882 12 1 0 -2.324386 1.621492 1.565874 13 6 0 0.897825 1.384809 -0.036816 14 6 0 2.235370 1.606898 0.311930 15 6 0 2.945587 2.663431 -0.247660 16 6 0 2.332802 3.508580 -1.169593 17 6 0 1.005806 3.292343 -1.526499 18 6 0 0.291687 2.238291 -0.962033 19 1 0 -0.741604 2.085953 -1.246981 20 1 0 0.522288 3.942990 -2.245517 21 1 0 2.887959 4.329764 -1.606993 22 1 0 3.979092 2.824792 0.035097 23 1 0 2.731743 0.953989 1.019050 24 6 0 0.701759 -1.486001 -0.012571 25 6 0 1.366601 -1.484849 -1.242211 26 6 0 1.904300 -2.661882 -1.756081 27 6 0 1.785715 -3.852725 -1.045025 28 6 0 1.131723 -3.862575 0.184350 29 6 0 0.599995 -2.684430 0.698020 30 1 0 0.105619 -2.685856 1.663727 31 1 0 1.042602 -4.785582 0.745243 32 1 0 2.207009 -4.767994 -1.443801 33 1 0 2.417198 -2.647840 -2.710694 34 1 0 1.468695 -0.565304 -1.805322 35 6 0 -0.064669 0.159666 2.459805 36 6 0 1.165846 0.194938 3.343397 37 1 0 0.871635 0.435041 4.369251 38 1 0 1.731156 -0.748733 3.394773 39 1 0 1.881468 0.967525 3.043116 40 1 0 -0.981192 -0.233351 2.889544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2966860 0.2853044 0.2020824 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 1713.6885796438 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.05D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.36D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999452 -0.010446 -0.001192 -0.031396 Ang= -3.79 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. Inv3: Mode=1 IEnd= 26231547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1653 5. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-11 for 2327 2273. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1115.11589985 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000220889 -0.000407377 -0.000430209 2 6 -0.000203337 -0.000288724 -0.000036176 3 6 0.000120582 -0.000245794 0.000050009 4 6 0.000056362 -0.000034570 -0.000023615 5 6 -0.000021222 0.000003904 0.000016473 6 6 0.000049392 0.000069945 -0.000053380 7 6 0.000180394 0.000086165 -0.000280317 8 1 -0.000090580 -0.000056588 -0.000150102 9 1 -0.000004760 -0.000024441 -0.000020361 10 1 -0.000043620 0.000004395 -0.000005493 11 1 -0.000008667 -0.000003724 -0.000033192 12 1 -0.000090056 0.000060394 -0.000005561 13 6 0.000519679 -0.000481655 0.000369331 14 6 -0.000697856 0.000565090 -0.000997383 15 6 0.000093056 -0.000248623 0.000339394 16 6 0.000120131 -0.000079248 0.000091963 17 6 -0.000026894 -0.000328535 -0.000278572 18 6 0.000244532 0.000416740 -0.000007362 19 1 -0.000003590 0.000137142 -0.000150514 20 1 -0.000015618 -0.000005602 -0.000011985 21 1 -0.000057785 0.000024840 0.000026006 22 1 -0.000078365 0.000007015 0.000020152 23 1 -0.000697736 0.000977487 -0.000004524 24 6 -0.000547748 0.000245359 -0.000137812 25 6 -0.000011937 0.000062135 0.000227591 26 6 0.000125264 0.000076168 0.000043532 27 6 0.000067405 -0.000129306 0.000024076 28 6 -0.000115230 -0.000089007 -0.000057595 29 6 0.000113161 0.000098626 0.000035686 30 1 0.000002724 -0.000086675 0.000022816 31 1 0.000014024 0.000010521 -0.000029542 32 1 0.000005012 0.000024545 -0.000002736 33 1 -0.000010206 -0.000008292 -0.000010412 34 1 0.000033298 0.000042999 0.000040703 35 6 0.000591805 0.000179580 0.000902334 36 6 -0.000065445 -0.000093992 0.000444367 37 1 0.000044603 0.000167998 -0.000099433 38 1 -0.000127975 -0.000066950 0.000227310 39 1 0.000426773 -0.000666709 0.000812142 40 1 -0.000110460 0.000084765 -0.000867610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997383 RMS 0.000281052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001953752 RMS 0.000394949 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 8 9 10 11 12 DE= 1.04D-04 DEPred=-2.44D-04 R=-4.27D-01 Trust test=-4.27D-01 RLast= 3.70D-01 DXMaxT set to 4.03D-01 ITU= -1 1 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00317 0.00504 0.00711 0.00992 Eigenvalues --- 0.01091 0.01678 0.01741 0.01892 0.02113 Eigenvalues --- 0.02125 0.02160 0.02166 0.02175 0.02186 Eigenvalues --- 0.02196 0.02200 0.02205 0.02210 0.02214 Eigenvalues --- 0.02218 0.02224 0.02225 0.02233 0.02250 Eigenvalues --- 0.02271 0.02324 0.02361 0.02367 0.02382 Eigenvalues --- 0.02387 0.02405 0.02494 0.06149 0.06408 Eigenvalues --- 0.06506 0.07041 0.08462 0.14411 0.15441 Eigenvalues --- 0.15844 0.15971 0.15992 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16019 Eigenvalues --- 0.16043 0.16195 0.16487 0.19891 0.20974 Eigenvalues --- 0.21988 0.21997 0.22002 0.22008 0.22057 Eigenvalues --- 0.22122 0.23124 0.23573 0.23700 0.23872 Eigenvalues --- 0.25089 0.25344 0.25513 0.25838 0.28523 Eigenvalues --- 0.31849 0.33083 0.34714 0.34967 0.35470 Eigenvalues --- 0.35572 0.35603 0.35639 0.35645 0.35669 Eigenvalues --- 0.35672 0.35674 0.35685 0.35750 0.35757 Eigenvalues --- 0.35782 0.35802 0.35813 0.35852 0.36787 Eigenvalues --- 0.39215 0.42247 0.42301 0.42549 0.42614 Eigenvalues --- 0.44169 0.45448 0.46046 0.46146 0.46479 Eigenvalues --- 0.46571 0.47162 0.47373 0.47558 0.47730 Eigenvalues --- 0.48168 0.49143 0.49490 0.53836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.45006506D-04. 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 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42921 0.57079 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13987164 RMS(Int)= 0.00558946 Iteration 2 RMS(Cart)= 0.00989022 RMS(Int)= 0.00008140 Iteration 3 RMS(Cart)= 0.00005148 RMS(Int)= 0.00007759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45429 -0.00056 -0.00041 0.00191 0.00150 3.45579 R2 3.47193 0.00093 -0.00297 -0.00224 -0.00521 3.46672 R3 3.52073 0.00024 -0.00103 0.00213 0.00110 3.52183 R4 3.19232 0.00043 -0.00538 -0.00222 -0.00760 3.18471 R5 2.64532 -0.00001 -0.00030 -0.00029 -0.00059 2.64473 R6 2.64147 -0.00039 0.00007 0.00059 0.00066 2.64213 R7 2.62731 -0.00003 0.00033 0.00011 0.00044 2.62775 R8 2.04491 -0.00008 -0.00031 0.00024 -0.00007 2.04484 R9 2.63085 0.00011 -0.00021 -0.00019 -0.00041 2.63044 R10 2.04753 -0.00002 0.00007 -0.00003 0.00004 2.04756 R11 2.62858 0.00004 0.00034 0.00014 0.00048 2.62906 R12 2.04760 -0.00000 0.00006 -0.00003 0.00003 2.04764 R13 2.63004 -0.00008 -0.00015 -0.00038 -0.00053 2.62951 R14 2.04731 -0.00001 0.00002 -0.00001 0.00001 2.04732 R15 2.04417 0.00015 -0.00002 0.00004 0.00002 2.04419 R16 2.64560 0.00089 0.00095 -0.00069 0.00027 2.64587 R17 2.64012 0.00028 0.00160 -0.00163 -0.00003 2.64009 R18 2.62788 -0.00034 0.00122 -0.00052 0.00070 2.62858 R19 2.04640 -0.00062 0.00169 0.00023 0.00192 2.04832 R20 2.63191 -0.00031 0.00138 -0.00165 -0.00027 2.63164 R21 2.04765 -0.00003 0.00009 -0.00012 -0.00003 2.04762 R22 2.62873 -0.00042 0.00157 -0.00031 0.00125 2.62998 R23 2.04742 -0.00001 0.00002 -0.00002 -0.00001 2.04741 R24 2.63182 -0.00027 0.00183 -0.00211 -0.00028 2.63154 R25 2.04765 -0.00001 0.00002 -0.00012 -0.00010 2.04754 R26 2.04588 -0.00016 -0.00044 0.00027 -0.00017 2.04571 R27 2.64158 -0.00010 0.00118 0.00013 0.00131 2.64290 R28 2.63989 -0.00000 0.00028 -0.00199 -0.00170 2.63819 R29 2.63113 -0.00009 0.00006 -0.00105 -0.00099 2.63013 R30 2.04674 0.00005 -0.00047 0.00096 0.00049 2.04723 R31 2.63057 0.00013 0.00009 0.00104 0.00112 2.63169 R32 2.04802 0.00000 -0.00000 0.00001 0.00001 2.04803 R33 2.63152 -0.00004 -0.00030 -0.00066 -0.00097 2.63055 R34 2.04774 -0.00001 0.00003 -0.00001 0.00002 2.04776 R35 2.62843 0.00004 -0.00006 0.00096 0.00091 2.62934 R36 2.04796 -0.00001 0.00009 -0.00001 0.00008 2.04805 R37 2.05016 0.00008 -0.00008 0.00016 0.00008 2.05024 R38 2.86351 -0.00106 0.00362 -0.00613 -0.00250 2.86101 R39 2.05203 -0.00067 0.00326 -0.00385 -0.00059 2.05144 R40 2.06715 -0.00008 0.00022 -0.00000 0.00021 2.06736 R41 2.08104 -0.00000 0.00121 -0.00049 0.00072 2.08176 R42 2.06938 -0.00081 0.00260 -0.00050 0.00210 2.07148 A1 1.89124 0.00042 0.00400 0.01128 0.01535 1.90659 A2 1.83370 0.00001 0.00160 -0.00928 -0.00770 1.82599 A3 1.88910 -0.00136 0.00275 0.00931 0.01213 1.90124 A4 1.78181 -0.00109 -0.00137 0.00038 -0.00099 1.78083 A5 1.97323 0.00109 -0.00852 -0.01513 -0.02367 1.94956 A6 2.08271 0.00093 0.00227 0.00439 0.00660 2.08932 A7 2.07695 0.00043 -0.00014 -0.00032 -0.00045 2.07650 A8 2.12933 -0.00069 0.00038 0.00061 0.00100 2.13032 A9 2.07688 0.00026 -0.00022 -0.00030 -0.00053 2.07635 A10 2.10153 -0.00013 0.00011 0.00045 0.00056 2.10210 A11 2.08482 0.00002 -0.00098 -0.00098 -0.00196 2.08286 A12 2.09682 0.00012 0.00087 0.00052 0.00139 2.09821 A13 2.09817 -0.00007 0.00003 -0.00033 -0.00030 2.09786 A14 2.08845 0.00001 0.00008 0.00009 0.00018 2.08863 A15 2.09656 0.00006 -0.00011 0.00024 0.00013 2.09669 A16 2.08988 0.00001 -0.00004 0.00014 0.00009 2.08997 A17 2.09639 0.00004 -0.00015 0.00004 -0.00011 2.09628 A18 2.09692 -0.00005 0.00020 -0.00018 0.00002 2.09693 A19 2.09754 -0.00000 -0.00019 0.00009 -0.00010 2.09744 A20 2.09755 0.00002 0.00013 -0.00023 -0.00010 2.09745 A21 2.08809 -0.00002 0.00006 0.00013 0.00019 2.08829 A22 2.10233 -0.00007 0.00033 -0.00002 0.00030 2.10263 A23 2.09857 -0.00006 -0.00033 0.00022 -0.00012 2.09846 A24 2.08226 0.00013 0.00001 -0.00020 -0.00019 2.08207 A25 2.08834 0.00119 -0.00845 -0.00352 -0.01201 2.07633 A26 2.11962 -0.00046 0.00792 0.00163 0.00950 2.12912 A27 2.07438 -0.00071 0.00058 0.00118 0.00174 2.07612 A28 2.10392 0.00014 0.00029 -0.00063 -0.00032 2.10359 A29 2.10011 0.00033 -0.00204 0.00035 -0.00169 2.09842 A30 2.07915 -0.00047 0.00174 0.00028 0.00201 2.08115 A31 2.09752 0.00020 -0.00046 -0.00071 -0.00116 2.09636 A32 2.08893 -0.00011 0.00022 0.00076 0.00098 2.08991 A33 2.09673 -0.00009 0.00023 -0.00005 0.00018 2.09691 A34 2.08889 -0.00010 0.00019 0.00084 0.00103 2.08992 A35 2.09639 0.00009 -0.00033 -0.00030 -0.00063 2.09576 A36 2.09791 0.00001 0.00014 -0.00055 -0.00040 2.09750 A37 2.09763 0.00022 0.00032 -0.00008 0.00024 2.09788 A38 2.09738 -0.00011 -0.00017 -0.00028 -0.00045 2.09693 A39 2.08817 -0.00011 -0.00015 0.00036 0.00021 2.08837 A40 2.10401 0.00025 -0.00094 -0.00064 -0.00157 2.10244 A41 2.09720 -0.00001 0.00065 -0.00011 0.00054 2.09774 A42 2.08198 -0.00024 0.00029 0.00074 0.00103 2.08301 A43 2.16636 -0.00016 0.00014 -0.00269 -0.00261 2.16375 A44 2.04196 -0.00001 0.00171 0.00132 0.00297 2.04493 A45 2.07465 0.00017 -0.00184 0.00171 -0.00016 2.07449 A46 2.10323 -0.00011 0.00106 -0.00066 0.00041 2.10364 A47 2.09772 0.00003 -0.00013 -0.00021 -0.00034 2.09737 A48 2.08224 0.00008 -0.00093 0.00087 -0.00006 2.08217 A49 2.09643 0.00002 -0.00008 -0.00049 -0.00057 2.09586 A50 2.09082 0.00001 0.00002 0.00055 0.00058 2.09140 A51 2.09593 -0.00002 0.00006 -0.00007 -0.00001 2.09592 A52 2.09095 0.00007 -0.00045 0.00067 0.00022 2.09117 A53 2.09609 -0.00006 0.00071 -0.00067 0.00004 2.09613 A54 2.09613 -0.00001 -0.00026 0.00000 -0.00025 2.09588 A55 2.09391 -0.00010 0.00036 -0.00037 -0.00001 2.09390 A56 2.09620 0.00005 -0.00014 0.00012 -0.00002 2.09617 A57 2.09305 0.00005 -0.00022 0.00026 0.00004 2.09309 A58 2.10709 -0.00004 0.00096 -0.00081 0.00017 2.10725 A59 2.07957 0.00007 -0.00078 -0.00097 -0.00176 2.07781 A60 2.09650 -0.00002 -0.00018 0.00177 0.00159 2.09809 A61 2.17914 0.00195 -0.00768 -0.00277 -0.01104 2.16810 A62 1.95938 -0.00062 -0.00081 0.02185 0.02043 1.97981 A63 2.05224 -0.00123 0.01156 0.00461 0.01553 2.06778 A64 1.91086 0.00010 -0.00092 0.00412 0.00320 1.91406 A65 2.00878 -0.00018 0.00510 -0.00173 0.00336 2.01215 A66 1.96839 -0.00022 -0.00457 -0.00359 -0.00816 1.96023 A67 1.85710 0.00009 -0.00007 -0.00094 -0.00101 1.85609 A68 1.85258 -0.00029 -0.00047 0.00545 0.00500 1.85758 A69 1.85657 0.00051 0.00077 -0.00270 -0.00194 1.85463 D1 -1.43722 -0.00071 0.00836 -0.02802 -0.01973 -1.45695 D2 1.69633 -0.00067 0.01282 -0.02936 -0.01661 1.67972 D3 2.95169 0.00036 0.00760 -0.02881 -0.02121 2.93048 D4 -0.19793 0.00039 0.01206 -0.03016 -0.01809 -0.21603 D5 0.70859 0.00005 0.00211 -0.03389 -0.03170 0.67689 D6 -2.44103 0.00008 0.00657 -0.03524 -0.02859 -2.46962 D7 3.08117 0.00102 0.03900 0.13125 0.17022 -3.03180 D8 -0.01576 0.00064 0.03761 0.14985 0.18742 0.17165 D9 -1.27245 0.00070 0.04160 0.12508 0.16665 -1.10580 D10 1.91380 0.00031 0.04021 0.14368 0.18384 2.09764 D11 0.98718 0.00176 0.03820 0.12136 0.15966 1.14684 D12 -2.10975 0.00137 0.03681 0.13997 0.17685 -1.93290 D13 1.58709 0.00027 0.00367 -0.10192 -0.09823 1.48886 D14 -1.57734 0.00030 0.00431 -0.08383 -0.07951 -1.65684 D15 -0.38569 0.00024 -0.00073 -0.11116 -0.11193 -0.49762 D16 2.73307 0.00026 -0.00010 -0.09307 -0.09320 2.63987 D17 -2.57497 -0.00091 0.01019 -0.09435 -0.08414 -2.65911 D18 0.54379 -0.00088 0.01082 -0.07625 -0.06541 0.47838 D19 -3.11098 -0.00014 0.06447 0.05907 0.12367 -2.98732 D20 0.49324 0.00003 0.05391 0.00139 0.05530 0.54854 D21 -1.01577 0.00014 0.06601 0.07009 0.13612 -0.87965 D22 2.58845 0.00031 0.05545 0.01241 0.06776 2.65621 D23 1.07896 0.00034 0.05836 0.06066 0.11907 1.19802 D24 -1.60001 0.00051 0.04780 0.00299 0.05070 -1.54930 D25 -3.13901 0.00001 0.00311 -0.00490 -0.00180 -3.14081 D26 -0.00306 0.00003 0.00309 -0.00568 -0.00259 -0.00565 D27 0.01037 -0.00001 -0.00122 -0.00360 -0.00482 0.00555 D28 -3.13687 0.00001 -0.00123 -0.00438 -0.00561 3.14071 D29 -3.14061 -0.00001 -0.00411 0.00477 0.00065 -3.13995 D30 0.00823 0.00001 -0.00513 0.00630 0.00118 0.00941 D31 -0.00705 0.00002 0.00035 0.00342 0.00377 -0.00328 D32 -3.14139 0.00004 -0.00067 0.00496 0.00429 -3.13710 D33 -0.00769 -0.00000 0.00130 0.00142 0.00272 -0.00497 D34 3.13747 0.00000 0.00081 0.00026 0.00107 3.13854 D35 3.13958 -0.00002 0.00132 0.00221 0.00353 -3.14007 D36 0.00156 -0.00002 0.00083 0.00105 0.00188 0.00344 D37 0.00154 0.00001 -0.00050 0.00099 0.00050 0.00204 D38 -3.13888 -0.00000 -0.00035 -0.00108 -0.00143 -3.14031 D39 3.13955 0.00000 -0.00000 0.00216 0.00216 -3.14148 D40 -0.00087 -0.00001 0.00014 0.00009 0.00023 -0.00064 D41 0.00178 0.00000 -0.00037 -0.00118 -0.00155 0.00023 D42 3.14007 -0.00003 0.00031 -0.00262 -0.00231 3.13776 D43 -3.14099 0.00001 -0.00052 0.00089 0.00037 -3.14061 D44 -0.00269 -0.00002 0.00016 -0.00055 -0.00038 -0.00308 D45 0.00103 -0.00002 0.00045 -0.00106 -0.00061 0.00042 D46 3.13544 -0.00004 0.00145 -0.00257 -0.00113 3.13432 D47 -3.13728 0.00001 -0.00024 0.00038 0.00014 -3.13714 D48 -0.00287 -0.00001 0.00077 -0.00114 -0.00037 -0.00324 D49 -3.09192 -0.00003 -0.00268 0.02221 0.01943 -3.07249 D50 0.05430 0.00030 -0.00087 0.02277 0.02182 0.07612 D51 0.00618 0.00035 -0.00114 0.00410 0.00297 0.00915 D52 -3.13079 0.00068 0.00067 0.00467 0.00536 -3.12543 D53 3.09634 0.00006 0.00399 -0.01999 -0.01611 3.08023 D54 -0.04436 0.00017 0.00218 -0.02133 -0.01925 -0.06361 D55 -0.00094 -0.00037 0.00283 -0.00142 0.00143 0.00048 D56 3.14154 -0.00026 0.00102 -0.00276 -0.00171 3.13983 D57 -0.00672 -0.00010 -0.00082 -0.00354 -0.00437 -0.01109 D58 3.13749 0.00004 0.00001 -0.00237 -0.00236 3.13513 D59 3.13030 -0.00043 -0.00262 -0.00409 -0.00675 3.12355 D60 -0.00867 -0.00028 -0.00179 -0.00292 -0.00473 -0.01341 D61 0.00195 -0.00014 0.00110 0.00023 0.00135 0.00330 D62 -3.13863 0.00006 0.00059 0.00317 0.00377 -3.13486 D63 3.14091 -0.00028 0.00027 -0.00094 -0.00067 3.14024 D64 0.00033 -0.00008 -0.00024 0.00200 0.00175 0.00208 D65 0.00327 0.00012 0.00059 0.00244 0.00304 0.00631 D66 -3.13797 0.00016 0.00108 0.00320 0.00427 -3.13369 D67 -3.13934 -0.00008 0.00110 -0.00050 0.00061 -3.13873 D68 0.00261 -0.00004 0.00159 0.00026 0.00184 0.00446 D69 -0.00376 0.00014 -0.00258 -0.00184 -0.00444 -0.00820 D70 3.13695 0.00003 -0.00078 -0.00051 -0.00133 3.13561 D71 3.13747 0.00010 -0.00307 -0.00260 -0.00567 3.13180 D72 -0.00501 -0.00001 -0.00127 -0.00127 -0.00256 -0.00756 D73 3.13114 -0.00002 0.00031 0.01524 0.01552 -3.13652 D74 -0.01004 -0.00001 -0.00183 0.01798 0.01613 0.00609 D75 0.01278 -0.00004 -0.00037 -0.00317 -0.00354 0.00924 D76 -3.12840 -0.00004 -0.00251 -0.00042 -0.00293 -3.13133 D77 -3.13725 0.00004 0.00051 -0.01298 -0.01249 3.13345 D78 -0.00354 0.00000 0.00031 -0.01368 -0.01339 -0.01693 D79 -0.01724 0.00006 0.00113 0.00407 0.00520 -0.01203 D80 3.11647 0.00002 0.00093 0.00337 0.00431 3.12077 D81 -0.00231 0.00000 -0.00028 0.00045 0.00017 -0.00214 D82 3.14128 0.00002 -0.00126 0.00155 0.00029 3.14157 D83 3.13888 -0.00000 0.00185 -0.00227 -0.00044 3.13844 D84 -0.00072 0.00001 0.00086 -0.00117 -0.00032 -0.00104 D85 -0.00398 0.00002 0.00016 0.00146 0.00162 -0.00236 D86 -3.13826 0.00001 -0.00025 0.00057 0.00033 -3.13793 D87 3.13561 0.00001 0.00115 0.00035 0.00150 3.13711 D88 0.00133 0.00000 0.00074 -0.00053 0.00021 0.00154 D89 -0.00041 -0.00000 0.00060 -0.00057 0.00003 -0.00039 D90 -3.13420 0.00000 -0.00001 -0.00092 -0.00094 -3.13514 D91 3.13387 0.00000 0.00101 0.00031 0.00132 3.13519 D92 0.00008 0.00001 0.00040 -0.00004 0.00035 0.00043 D93 0.01117 -0.00004 -0.00124 -0.00223 -0.00348 0.00770 D94 -3.12245 -0.00000 -0.00103 -0.00151 -0.00256 -3.12501 D95 -3.13821 -0.00004 -0.00063 -0.00188 -0.00252 -3.14073 D96 0.01135 -0.00001 -0.00043 -0.00116 -0.00159 0.00975 D97 2.99229 -0.00002 0.04152 -0.09376 -0.05226 2.94003 D98 -1.20056 0.00005 0.04421 -0.09309 -0.04889 -1.24945 D99 0.93391 0.00042 0.04553 -0.10107 -0.05553 0.87837 D100 -0.63407 0.00000 0.04937 -0.02942 0.01995 -0.61412 D101 1.45627 0.00007 0.05206 -0.02874 0.02332 1.47959 D102 -2.69245 0.00044 0.05338 -0.03672 0.01668 -2.67577 Item Value Threshold Converged? Maximum Force 0.001954 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.704352 0.001800 NO RMS Displacement 0.142451 0.001200 NO Predicted change in Energy=-6.134343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.037287 -0.167732 0.012500 2 6 0 -0.082926 -0.069499 1.834622 3 6 0 1.079135 -0.220324 2.599839 4 6 0 1.022685 -0.152021 3.987558 5 6 0 -0.192137 0.073376 4.628634 6 6 0 -1.351754 0.227907 3.875671 7 6 0 -1.298570 0.157330 2.487002 8 1 0 -2.209976 0.272745 1.915879 9 1 0 -2.301553 0.400083 4.367587 10 1 0 -0.234237 0.127516 5.710025 11 1 0 1.929632 -0.273371 4.567855 12 1 0 2.023106 -0.396932 2.101208 13 6 0 0.539929 1.467787 -0.649202 14 6 0 0.565003 1.659585 -2.035908 15 6 0 1.018959 2.858705 -2.575231 16 6 0 1.441327 3.886688 -1.736067 17 6 0 1.411118 3.708035 -0.356184 18 6 0 0.967652 2.503881 0.184690 19 1 0 0.955153 2.377823 1.259793 20 1 0 1.731316 4.506157 0.302965 21 1 0 1.788926 4.822743 -2.156578 22 1 0 1.038551 2.991253 -3.650469 23 1 0 0.223746 0.875170 -2.701591 24 6 0 -1.728595 -0.296218 -0.569234 25 6 0 -2.561070 0.805822 -0.789384 26 6 0 -3.872710 0.626449 -1.218982 27 6 0 -4.366803 -0.657366 -1.436042 28 6 0 -3.544328 -1.760393 -1.224856 29 6 0 -2.232509 -1.577821 -0.798532 30 1 0 -1.583385 -2.433931 -0.647525 31 1 0 -3.922190 -2.761285 -1.398099 32 1 0 -5.386924 -0.797158 -1.773778 33 1 0 -4.507907 1.488526 -1.386023 34 1 0 -2.188941 1.810263 -0.627329 35 6 0 1.141798 -1.372441 -0.398467 36 6 0 1.649924 -1.618515 -1.803242 37 1 0 2.498658 -2.308098 -1.772274 38 1 0 0.917510 -2.059310 -2.498103 39 1 0 2.012969 -0.701226 -2.281138 40 1 0 1.172855 -2.190955 0.313955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828723 0.000000 3 C 2.789719 1.399532 0.000000 4 C 4.095405 2.421636 1.390545 0.000000 5 C 4.628116 2.799794 2.412136 1.391968 0.000000 6 C 4.124325 2.421623 2.781704 2.407244 1.391238 7 C 2.830784 1.398157 2.410152 2.781293 2.412018 8 H 2.977761 2.155940 3.395463 3.862949 3.386807 9 H 4.975878 3.399812 3.865085 3.391135 2.150470 10 H 5.711627 3.883357 3.393994 2.150555 1.083564 11 H 4.933902 3.400370 2.144586 1.083524 2.150775 12 H 2.891143 2.147941 1.082084 2.149219 3.393579 13 C 1.834508 2.986734 3.700910 4.935219 5.507800 14 C 2.795272 4.288420 5.028772 6.306627 6.892420 15 C 4.101141 5.406971 6.022076 7.220436 7.817960 16 C 4.633264 5.542976 5.983211 7.017573 7.597301 17 C 4.128548 4.615362 4.927504 5.824004 6.374134 18 C 2.834209 3.232379 3.642344 4.638820 5.196259 19 H 2.979608 2.719820 2.925998 3.720938 4.239792 20 H 4.979894 5.155005 5.295337 5.981389 6.485417 21 H 5.716465 6.585403 6.968488 7.942658 8.515879 22 H 4.939540 6.380606 7.027249 8.259533 8.864093 23 H 2.913538 4.643670 5.480598 6.814554 7.385664 24 C 1.863670 2.922012 4.234635 5.324912 5.432784 25 C 2.888302 3.713866 5.078475 6.048136 5.958460 26 C 4.175565 4.916432 6.310403 7.188808 6.931603 27 C 4.661977 5.421664 6.792465 7.662727 7.398792 28 C 4.110425 4.919435 6.194879 7.114333 6.990225 29 C 2.792508 3.718769 4.935455 5.961196 6.028574 30 H 2.863193 3.742055 4.747046 5.786425 6.005000 31 H 4.939005 5.695274 6.888632 7.763076 7.633486 32 H 5.745349 6.456194 7.827591 8.642470 8.290629 33 H 5.035658 5.690383 7.072645 7.883795 7.536884 34 H 3.045971 3.745666 5.021775 5.955022 5.884654 35 C 1.685278 2.860820 3.212653 4.554210 5.398288 36 C 2.828832 4.316975 4.654875 6.006447 6.901066 37 H 3.718189 4.968460 5.048685 6.324779 7.340532 38 H 3.264352 4.871625 5.421901 6.761111 7.521307 39 H 3.073876 4.661688 4.992720 6.370153 7.294344 40 H 2.339620 2.896548 3.019510 4.204184 5.060322 6 7 8 9 10 6 C 0.000000 7 C 1.391479 0.000000 8 H 2.139940 1.081741 0.000000 9 H 1.083395 2.145111 2.456719 0.000000 10 H 2.150297 3.394344 4.280208 2.479966 0.000000 11 H 3.390854 3.864809 4.946472 4.289123 2.479434 12 H 3.863784 3.389628 4.289732 4.947159 4.288847 13 C 5.058681 3.864344 3.945852 5.863632 6.544879 14 C 6.377337 5.117264 5.023988 7.127990 7.936341 15 C 7.359044 6.188261 6.106004 8.079192 8.813363 16 C 7.258071 6.264939 6.303119 7.963677 8.507830 17 C 6.136233 5.294679 5.484142 6.858607 7.233686 18 C 4.917626 3.992832 4.251153 5.710542 6.133594 19 H 4.097167 3.393508 3.857440 4.916906 5.126704 20 H 6.369692 5.732585 6.004753 7.045923 7.229952 21 H 8.207583 7.270594 7.299219 8.880128 9.381993 22 H 8.366148 7.152748 6.994815 9.064197 9.871161 23 H 6.794227 5.454744 5.254231 7.521709 8.457187 24 C 4.491537 3.119488 2.594463 5.018497 6.468520 25 C 4.853780 3.570596 2.779548 5.179413 6.936611 26 C 5.698205 4.536582 3.566110 5.807712 7.842101 27 C 6.171590 5.046588 4.092968 6.250245 8.292190 28 C 5.897127 4.743309 3.972199 6.122709 7.912869 29 C 5.087687 3.831152 3.285290 5.532238 7.018731 30 H 5.253412 4.076888 3.780179 5.805062 6.985675 31 H 6.584456 5.522291 4.808271 6.772284 8.513025 32 H 7.017809 5.981633 4.985104 6.976336 9.133045 33 H 6.263856 5.203100 4.202519 6.257534 8.394671 34 H 4.845797 3.636482 2.971920 5.191384 6.842117 35 C 5.200690 4.076950 4.392861 6.141154 6.438712 36 C 6.683517 5.500312 5.683973 7.600528 7.940269 37 H 7.290835 6.216003 6.514173 8.250706 8.329809 38 H 7.141843 5.888614 5.890916 7.971742 8.572170 39 H 7.077496 5.868438 6.032979 8.002095 8.342388 40 H 4.991028 4.042835 4.481018 5.934384 6.039271 11 12 13 14 15 11 H 0.000000 12 H 2.471509 0.000000 13 C 5.672795 3.638921 0.000000 14 C 7.014858 4.844694 1.400132 0.000000 15 C 7.852574 5.785894 2.423574 1.390984 0.000000 16 C 7.568618 5.780359 2.800870 2.412019 1.392602 17 C 6.353473 4.823283 2.421475 2.780923 2.408178 18 C 5.277374 3.633420 1.397073 2.409568 2.783109 19 H 4.349910 3.089946 2.155190 3.395546 3.865583 20 H 6.408784 5.230593 3.399664 3.864400 3.391985 21 H 8.438494 6.740073 3.884315 3.393835 2.150712 22 H 8.887781 6.747661 3.402524 2.145785 1.083553 23 H 7.554737 5.284204 2.159506 1.083927 2.140735 24 C 6.306571 4.606155 2.874771 3.352147 4.639679 25 C 7.073266 5.551290 3.173963 3.472040 4.496686 26 C 8.244048 6.843363 4.528121 4.629042 5.545341 27 C 8.708578 7.308277 5.404758 5.481862 6.531994 28 C 8.107465 6.627070 5.237717 5.407463 6.631981 29 C 6.915427 5.283300 4.121219 4.453984 5.780266 30 H 6.649023 4.971085 4.442057 4.827013 6.204857 31 H 8.719298 7.292590 6.193255 6.331334 7.575281 32 H 9.696529 8.371633 6.443774 6.444356 7.419097 33 H 8.943985 7.640017 5.101371 5.117229 5.817032 34 H 6.949397 5.482515 2.750364 3.096936 3.896689 35 C 5.147134 2.824304 2.914105 3.493864 4.759831 36 C 6.517556 4.108073 3.476947 3.460798 4.586893 37 H 6.682899 4.345407 4.399456 4.421654 5.434160 38 H 7.358107 5.013931 4.000177 3.764049 4.919666 39 H 6.862851 4.392910 3.088314 2.780319 3.707783 40 H 4.727104 2.671277 3.835970 4.551703 5.819806 16 17 18 19 20 16 C 0.000000 17 C 1.391728 0.000000 18 C 2.413676 1.392550 0.000000 19 H 3.389428 2.142137 1.082541 0.000000 20 H 2.150695 1.083514 2.146225 2.459219 0.000000 21 H 1.083445 2.150983 3.396049 4.283037 2.480503 22 H 2.151503 3.391886 3.866652 4.949134 4.290046 23 H 3.388802 3.864701 3.396574 4.299476 4.948151 24 C 5.376486 5.092861 3.959634 4.206940 5.982853 25 C 5.138786 4.938500 4.035356 4.362813 5.771506 26 C 6.255839 6.177332 5.378117 5.702622 6.983807 27 C 7.380570 7.321694 6.409108 6.693513 8.177602 28 C 7.550339 7.430663 6.366225 6.598761 8.332846 29 C 6.651083 6.435214 5.279020 5.481334 7.344386 30 H 7.091124 6.839275 5.619819 5.764982 7.749549 31 H 8.548513 8.448779 7.357836 7.567252 9.363304 32 H 8.280389 8.277664 7.423819 7.713948 9.116324 33 H 6.423947 6.404815 5.786176 6.134836 7.133490 34 H 4.326625 4.078662 3.332351 3.710617 4.847856 35 C 5.434825 5.087785 3.923808 4.104771 5.949576 36 C 5.509563 5.524776 4.627258 5.082875 6.477217 37 H 6.284475 6.275500 5.415609 5.790828 7.164460 38 H 6.017473 6.172013 5.293638 5.814754 7.184262 39 H 4.655409 4.848635 4.176806 4.810168 5.820117 40 H 6.419689 5.941712 4.701096 4.670732 6.720365 21 22 23 24 25 21 H 0.000000 22 H 2.479743 0.000000 23 H 4.281374 2.458066 0.000000 24 C 6.410646 5.287587 3.119412 0.000000 25 C 6.076786 5.091089 3.378837 1.398562 0.000000 26 C 7.109296 5.968661 4.363593 2.422956 1.391807 27 C 8.273075 6.887232 5.002341 2.800344 2.412417 28 C 8.523461 7.033102 4.829629 2.422919 2.782426 29 C 7.680069 6.301573 3.958786 1.396071 2.406199 30 H 8.143037 6.732373 4.293607 2.144069 3.387034 31 H 9.524160 7.922993 5.666717 3.402268 3.866191 32 H 9.122644 7.691603 5.927658 3.883972 3.394706 33 H 7.166649 6.176496 4.949289 3.402504 2.147612 34 H 5.218914 4.577207 3.316327 2.156979 1.083348 35 C 6.472251 5.443161 3.346484 3.070273 4.313801 36 C 6.452439 5.003598 3.009897 3.832184 4.963647 37 H 7.176371 5.808842 4.021448 4.833697 6.021911 38 H 6.945406 5.181775 3.022232 3.718992 4.819671 39 H 5.529914 4.056964 2.421389 4.134483 5.041662 40 H 7.461570 6.526099 4.404026 3.576096 4.913270 26 27 28 29 30 26 C 0.000000 27 C 1.392632 0.000000 28 C 2.409332 1.392025 0.000000 29 C 2.779540 2.410159 1.391386 0.000000 30 H 3.864388 3.394902 2.152270 1.084938 0.000000 31 H 3.392826 2.150720 1.083779 2.148276 2.478009 32 H 2.151116 1.083630 2.150417 3.392767 4.291198 33 H 1.083769 2.151108 3.392629 3.863298 4.948119 34 H 2.141622 3.389143 3.865708 3.392687 4.287225 35 C 5.460229 5.650893 4.774224 3.404143 2.935203 36 C 5.990050 6.104068 5.228280 4.010534 3.529146 37 H 7.036477 7.069124 6.092399 4.885224 4.236032 38 H 5.638764 5.569326 4.649571 3.611509 3.133602 39 H 6.126346 6.435651 5.755095 4.581553 4.313319 40 H 5.978744 6.008510 4.980476 3.634565 2.929222 31 32 33 34 35 31 H 0.000000 32 H 2.478784 0.000000 33 H 4.290000 2.479391 0.000000 34 H 4.949474 4.282532 2.461043 0.000000 35 C 5.345291 6.696764 6.409335 4.612571 0.000000 36 C 5.702501 7.084682 6.909896 5.279790 1.513980 37 H 6.447687 8.029030 7.978439 6.343925 2.145662 38 H 5.012532 6.470205 6.577159 5.303154 2.220488 39 H 6.344267 7.417886 6.936719 5.167080 2.180348 40 H 5.405172 7.023673 6.978507 5.310126 1.085576 36 37 38 39 40 36 C 0.000000 37 H 1.093998 0.000000 38 H 1.101618 1.757484 0.000000 39 H 1.096178 1.754101 1.758265 0.000000 40 H 2.244505 2.474636 2.826694 3.107988 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 -0.045078 0.056354 0.767679 2 6 0 -1.764357 0.219793 0.166351 3 6 0 -2.595369 1.186822 0.743381 4 6 0 -3.908177 1.336784 0.310180 5 6 0 -4.406298 0.528344 -0.707599 6 6 0 -3.586174 -0.433222 -1.289262 7 6 0 -2.272917 -0.587245 -0.855851 8 1 0 -1.649848 -1.343936 -1.313418 9 1 0 -3.967781 -1.068586 -2.079473 10 1 0 -5.429154 0.647268 -1.044841 11 1 0 -4.541468 2.087578 0.767647 12 1 0 -2.208237 1.814158 1.535521 13 6 0 1.011537 1.294540 -0.078419 14 6 0 2.395466 1.261524 0.131392 15 6 0 3.218227 2.233843 -0.427621 16 6 0 2.670875 3.244184 -1.214358 17 6 0 1.297315 3.279384 -1.435721 18 6 0 0.471205 2.313163 -0.867254 19 1 0 -0.595923 2.356938 -1.043937 20 1 0 0.865386 4.058287 -2.052769 21 1 0 3.312979 3.997648 -1.654640 22 1 0 4.286913 2.199489 -0.252070 23 1 0 2.838384 0.471962 0.727472 24 6 0 0.562015 -1.542875 0.027971 25 6 0 1.111892 -1.652261 -1.253296 26 6 0 1.537630 -2.885915 -1.737003 27 6 0 1.420856 -4.024734 -0.943983 28 6 0 0.879798 -3.925196 0.334719 29 6 0 0.458066 -2.690013 0.816819 30 1 0 0.050025 -2.605327 1.818528 31 1 0 0.792276 -4.807426 0.958088 32 1 0 1.755374 -4.984773 -1.319051 33 1 0 1.962052 -2.957635 -2.731628 34 1 0 1.211400 -0.774113 -1.879872 35 6 0 -0.028896 0.262187 2.440262 36 6 0 1.230868 0.386601 3.270715 37 1 0 0.974080 0.714201 4.282431 38 1 0 1.813471 -0.541481 3.383856 39 1 0 1.922317 1.135966 2.868277 40 1 0 -0.937443 -0.079772 2.926145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2988003 0.2855827 0.2009120 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 1714.3999237918 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.01D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.60D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998944 0.014277 -0.005545 0.043328 Ang= 5.27 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. Inv3: Mode=1 IEnd= 26766507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2908 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2672 1304. Error on total polarization charges = 0.01982 SCF Done: E(RB3LYP) = -1115.11670699 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000410062 -0.000153128 -0.000201757 2 6 -0.000526585 -0.000517109 0.000225017 3 6 0.000108759 -0.000181332 0.000060333 4 6 0.000071056 -0.000051240 -0.000040173 5 6 -0.000058684 -0.000001776 0.000015072 6 6 0.000139662 0.000110849 -0.000004430 7 6 0.000188105 0.000211819 -0.000194159 8 1 -0.000007651 -0.000098642 0.000058999 9 1 -0.000007518 -0.000017654 -0.000011812 10 1 -0.000063244 0.000007648 -0.000008925 11 1 -0.000013541 -0.000011402 -0.000030296 12 1 -0.000010281 -0.000014235 -0.000074457 13 6 0.000098955 -0.000077155 -0.000781220 14 6 -0.000491571 0.000458121 -0.000477647 15 6 0.000216754 0.000045983 0.000455606 16 6 -0.000083697 -0.000281080 -0.000066565 17 6 -0.000186198 -0.000530112 -0.000144949 18 6 0.000144175 0.000173160 -0.000286777 19 1 -0.000045329 0.000009676 0.000060914 20 1 0.000032891 -0.000021132 0.000016792 21 1 -0.000013901 0.000042266 0.000057813 22 1 -0.000047889 0.000001769 0.000021501 23 1 -0.000349234 0.000984231 0.000204623 24 6 -0.001377507 0.000633407 0.000128414 25 6 0.000168242 -0.000132227 0.000030159 26 6 0.000111546 -0.000029638 -0.000015791 27 6 0.000017994 -0.000092801 0.000051590 28 6 -0.000137077 -0.000141675 -0.000122794 29 6 0.000382553 0.000196889 -0.000028464 30 1 -0.000004651 -0.000137037 0.000007095 31 1 0.000013457 0.000027410 -0.000006477 32 1 -0.000003927 0.000072594 -0.000007026 33 1 -0.000021248 -0.000000555 -0.000020492 34 1 0.000038798 0.000094386 -0.000000192 35 6 0.001263706 0.000595307 0.001093966 36 6 -0.000271939 -0.000354199 -0.000017440 37 1 0.000146612 0.000309855 -0.000044033 38 1 0.000008440 -0.000184829 0.000420891 39 1 0.000151762 -0.000946315 0.000719003 40 1 0.000008143 -0.000000095 -0.001041911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377507 RMS 0.000331634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169350 RMS 0.000416413 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 10 11 12 13 DE= -8.07D-04 DEPred=-6.13D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 6.7707D-01 1.6623D+00 Trust test= 1.32D+00 RLast= 5.54D-01 DXMaxT set to 6.77D-01 ITU= 1 -1 1 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00340 0.00517 0.00669 0.00980 Eigenvalues --- 0.01116 0.01679 0.01764 0.01894 0.02113 Eigenvalues --- 0.02124 0.02160 0.02165 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02205 0.02210 0.02214 Eigenvalues --- 0.02218 0.02224 0.02225 0.02233 0.02252 Eigenvalues --- 0.02274 0.02324 0.02362 0.02368 0.02382 Eigenvalues --- 0.02387 0.02405 0.02468 0.06131 0.06456 Eigenvalues --- 0.06496 0.07097 0.08211 0.14295 0.15382 Eigenvalues --- 0.15856 0.15971 0.15991 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16018 Eigenvalues --- 0.16060 0.16185 0.16429 0.19828 0.21725 Eigenvalues --- 0.21990 0.21997 0.22002 0.22007 0.22073 Eigenvalues --- 0.22267 0.23082 0.23567 0.23694 0.24116 Eigenvalues --- 0.25116 0.25343 0.25572 0.25854 0.29145 Eigenvalues --- 0.30594 0.32877 0.34724 0.34961 0.35298 Eigenvalues --- 0.35568 0.35608 0.35639 0.35645 0.35669 Eigenvalues --- 0.35672 0.35674 0.35685 0.35750 0.35772 Eigenvalues --- 0.35782 0.35804 0.35811 0.35876 0.36515 Eigenvalues --- 0.37714 0.42249 0.42274 0.42532 0.42607 Eigenvalues --- 0.44055 0.44622 0.46040 0.46159 0.46473 Eigenvalues --- 0.46567 0.47166 0.47389 0.47566 0.47728 Eigenvalues --- 0.48055 0.49169 0.49497 0.53518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.17953617D-04. 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: 1.26994 -1.88170 2.53597 -2.00000 0.17634 RFO-DIIS coefs: -0.03457 1.98402 -1.04999 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11561478 RMS(Int)= 0.00409539 Iteration 2 RMS(Cart)= 0.00668353 RMS(Int)= 0.00033080 Iteration 3 RMS(Cart)= 0.00002068 RMS(Int)= 0.00033063 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45579 -0.00002 -0.00083 0.00123 0.00040 3.45618 R2 3.46672 0.00086 0.01127 -0.00614 0.00513 3.47184 R3 3.52183 0.00073 0.00518 -0.00271 0.00247 3.52429 R4 3.18471 0.00100 0.00955 -0.00193 0.00762 3.19233 R5 2.64473 0.00006 0.00012 0.00051 0.00063 2.64536 R6 2.64213 -0.00027 -0.00161 0.00124 -0.00036 2.64177 R7 2.62775 -0.00005 -0.00056 0.00008 -0.00048 2.62727 R8 2.04484 0.00003 -0.00052 0.00102 0.00050 2.04535 R9 2.63044 0.00007 0.00119 -0.00072 0.00047 2.63090 R10 2.04756 -0.00003 -0.00013 0.00004 -0.00009 2.04748 R11 2.62906 -0.00005 -0.00084 0.00013 -0.00071 2.62835 R12 2.04764 -0.00001 -0.00005 -0.00002 -0.00008 2.04756 R13 2.62951 -0.00003 0.00081 -0.00036 0.00045 2.62996 R14 2.04732 -0.00000 0.00009 -0.00008 0.00001 2.04732 R15 2.04419 -0.00004 0.00096 -0.00122 -0.00026 2.04393 R16 2.64587 0.00039 -0.00048 -0.00087 -0.00138 2.64449 R17 2.64009 -0.00020 -0.00061 -0.00105 -0.00170 2.63839 R18 2.62858 -0.00021 -0.00217 0.00118 -0.00099 2.62759 R19 2.04832 -0.00073 -0.00194 -0.00034 -0.00228 2.04605 R20 2.63164 -0.00051 -0.00095 -0.00057 -0.00148 2.63016 R21 2.04762 -0.00002 -0.00011 0.00004 -0.00007 2.04755 R22 2.62998 -0.00042 -0.00260 0.00096 -0.00160 2.62838 R23 2.04741 0.00001 -0.00006 0.00005 -0.00001 2.04740 R24 2.63154 -0.00059 -0.00105 -0.00105 -0.00209 2.62945 R25 2.04754 0.00000 0.00005 0.00001 0.00005 2.04760 R26 2.04571 0.00006 -0.00007 0.00100 0.00094 2.04664 R27 2.64290 -0.00026 -0.00215 0.00026 -0.00192 2.64098 R28 2.63819 -0.00006 0.00291 -0.00180 0.00108 2.63927 R29 2.63013 -0.00004 0.00138 -0.00061 0.00078 2.63091 R30 2.04723 0.00010 -0.00122 0.00097 -0.00025 2.04698 R31 2.63169 0.00006 -0.00155 0.00059 -0.00093 2.63076 R32 2.04803 0.00001 0.00002 -0.00000 0.00002 2.04805 R33 2.63055 -0.00000 0.00107 -0.00030 0.00080 2.63134 R34 2.04776 -0.00000 -0.00009 0.00004 -0.00005 2.04771 R35 2.62934 0.00012 -0.00145 0.00082 -0.00063 2.62871 R36 2.04805 -0.00003 -0.00018 0.00003 -0.00016 2.04789 R37 2.05024 0.00011 0.00013 0.00006 0.00019 2.05043 R38 2.86101 -0.00080 -0.00261 0.00022 -0.00239 2.85862 R39 2.05144 -0.00068 -0.00330 0.00081 -0.00249 2.04895 R40 2.06736 -0.00008 -0.00067 0.00037 -0.00030 2.06705 R41 2.08176 -0.00020 -0.00199 0.00044 -0.00154 2.08021 R42 2.07148 -0.00106 -0.00251 -0.00099 -0.00351 2.06797 A1 1.90659 0.00028 -0.00947 0.00003 -0.00972 1.89687 A2 1.82599 0.00025 -0.00472 0.00993 0.00525 1.83125 A3 1.90124 -0.00150 -0.00951 -0.00223 -0.01221 1.88903 A4 1.78083 -0.00108 0.00349 -0.00115 0.00296 1.78379 A5 1.94956 0.00106 0.01789 -0.00291 0.01531 1.96487 A6 2.08932 0.00099 -0.00019 -0.00278 -0.00246 2.08686 A7 2.07650 -0.00027 0.00289 -0.00443 -0.00155 2.07495 A8 2.13032 0.00017 -0.00407 0.00532 0.00124 2.13156 A9 2.07635 0.00011 0.00117 -0.00090 0.00027 2.07662 A10 2.10210 -0.00002 -0.00114 0.00091 -0.00022 2.10187 A11 2.08286 -0.00006 0.00113 -0.00016 0.00097 2.08383 A12 2.09821 0.00008 0.00001 -0.00076 -0.00076 2.09746 A13 2.09786 -0.00007 0.00048 -0.00040 0.00008 2.09794 A14 2.08863 0.00001 -0.00049 0.00040 -0.00009 2.08853 A15 2.09669 0.00005 0.00001 0.00000 0.00001 2.09671 A16 2.08997 -0.00001 -0.00011 0.00002 -0.00009 2.08989 A17 2.09628 0.00007 0.00072 -0.00026 0.00046 2.09674 A18 2.09693 -0.00006 -0.00062 0.00025 -0.00037 2.09656 A19 2.09744 0.00007 -0.00033 0.00068 0.00035 2.09779 A20 2.09745 -0.00002 0.00017 -0.00026 -0.00010 2.09735 A21 2.08829 -0.00005 0.00016 -0.00042 -0.00026 2.08803 A22 2.10263 -0.00007 -0.00010 -0.00031 -0.00042 2.10222 A23 2.09846 0.00008 -0.00104 0.00191 0.00086 2.09932 A24 2.08207 -0.00001 0.00114 -0.00158 -0.00045 2.08161 A25 2.07633 0.00213 0.00879 0.00335 0.01242 2.08875 A26 2.12912 -0.00165 -0.00605 -0.00593 -0.01164 2.11747 A27 2.07612 -0.00047 -0.00243 0.00190 -0.00037 2.07574 A28 2.10359 -0.00000 0.00101 -0.00148 -0.00053 2.10306 A29 2.09842 0.00035 0.00202 -0.00003 0.00201 2.10043 A30 2.08115 -0.00035 -0.00301 0.00151 -0.00147 2.07969 A31 2.09636 0.00014 0.00087 -0.00021 0.00067 2.09702 A32 2.08991 -0.00009 -0.00098 0.00042 -0.00057 2.08934 A33 2.09691 -0.00006 0.00012 -0.00021 -0.00009 2.09682 A34 2.08992 -0.00010 -0.00127 0.00079 -0.00044 2.08948 A35 2.09576 0.00012 0.00111 -0.00035 0.00073 2.09649 A36 2.09750 -0.00001 0.00016 -0.00043 -0.00029 2.09721 A37 2.09788 0.00014 0.00059 -0.00078 -0.00017 2.09770 A38 2.09693 -0.00005 0.00018 0.00023 0.00040 2.09734 A39 2.08837 -0.00009 -0.00077 0.00055 -0.00023 2.08815 A40 2.10244 0.00029 0.00118 -0.00023 0.00089 2.10333 A41 2.09774 -0.00014 0.00209 -0.00203 0.00011 2.09784 A42 2.08301 -0.00014 -0.00329 0.00226 -0.00100 2.08201 A43 2.16375 0.00005 0.00821 -0.00428 0.00416 2.16791 A44 2.04493 -0.00026 -0.00898 0.00334 -0.00543 2.03951 A45 2.07449 0.00021 -0.00002 0.00093 0.00101 2.07550 A46 2.10364 -0.00012 -0.00113 0.00010 -0.00110 2.10254 A47 2.09737 0.00006 0.00152 -0.00074 0.00080 2.09817 A48 2.08217 0.00006 -0.00037 0.00065 0.00030 2.08247 A49 2.09586 0.00006 0.00150 -0.00070 0.00080 2.09666 A50 2.09140 -0.00001 -0.00107 0.00057 -0.00050 2.09090 A51 2.09592 -0.00005 -0.00043 0.00012 -0.00030 2.09562 A52 2.09117 0.00003 -0.00021 0.00015 -0.00003 2.09113 A53 2.09613 -0.00009 -0.00037 -0.00020 -0.00058 2.09554 A54 2.09588 0.00006 0.00058 0.00003 0.00060 2.09647 A55 2.09390 -0.00012 -0.00081 0.00034 -0.00047 2.09343 A56 2.09617 0.00006 0.00055 -0.00020 0.00036 2.09653 A57 2.09309 0.00006 0.00024 -0.00013 0.00011 2.09320 A58 2.10725 -0.00005 0.00070 -0.00091 -0.00027 2.10698 A59 2.07781 0.00011 0.00350 -0.00124 0.00229 2.08010 A60 2.09809 -0.00006 -0.00423 0.00219 -0.00202 2.09607 A61 2.16810 0.00217 0.00901 -0.00238 0.00903 2.17713 A62 1.97981 -0.00039 -0.01840 0.00450 -0.01122 1.96859 A63 2.06778 -0.00174 -0.02415 0.00110 -0.02062 2.04716 A64 1.91406 0.00005 -0.00140 0.00114 -0.00025 1.91382 A65 2.01215 -0.00030 -0.00549 -0.00064 -0.00612 2.00603 A66 1.96023 -0.00002 0.00524 -0.00028 0.00493 1.96516 A67 1.85609 0.00013 0.00125 0.00060 0.00191 1.85800 A68 1.85758 -0.00032 -0.00209 0.00088 -0.00125 1.85632 A69 1.85463 0.00047 0.00258 -0.00159 0.00096 1.85559 D1 -1.45695 -0.00065 0.01709 -0.00708 0.01023 -1.44672 D2 1.67972 -0.00068 0.01641 -0.01209 0.00454 1.68427 D3 2.93048 0.00034 0.01869 -0.01032 0.00835 2.93883 D4 -0.21603 0.00031 0.01801 -0.01533 0.00266 -0.21337 D5 0.67689 -0.00011 0.02765 -0.01204 0.01541 0.69230 D6 -2.46962 -0.00014 0.02697 -0.01705 0.00972 -2.45990 D7 -3.03180 0.00048 -0.17700 0.04161 -0.13522 3.11617 D8 0.17165 0.00024 -0.19837 0.05457 -0.14350 0.02815 D9 -1.10580 0.00038 -0.18374 0.05220 -0.13151 -1.23731 D10 2.09764 0.00013 -0.20511 0.06516 -0.13979 1.95785 D11 1.14684 0.00150 -0.16899 0.04625 -0.12313 1.02371 D12 -1.93290 0.00125 -0.19035 0.05921 -0.13141 -2.06431 D13 1.48886 0.00039 0.10657 -0.03100 0.07553 1.56439 D14 -1.65684 0.00027 0.09056 -0.03573 0.05478 -1.60206 D15 -0.49762 0.00040 0.11708 -0.03405 0.08318 -0.41444 D16 2.63987 0.00029 0.10107 -0.03878 0.06243 2.70230 D17 -2.65911 -0.00074 0.08964 -0.02749 0.06206 -2.59705 D18 0.47838 -0.00086 0.07363 -0.03222 0.04131 0.51968 D19 -2.98732 -0.00033 -0.13477 0.00611 -0.12879 -3.11610 D20 0.54854 0.00003 -0.06100 -0.00331 -0.06445 0.48409 D21 -0.87965 -0.00031 -0.14265 0.00281 -0.13948 -1.01912 D22 2.65621 0.00005 -0.06887 -0.00661 -0.07514 2.58107 D23 1.19802 -0.00011 -0.12006 -0.00348 -0.12375 1.07428 D24 -1.54930 0.00025 -0.04629 -0.01289 -0.05941 -1.60872 D25 -3.14081 -0.00002 0.00205 -0.00382 -0.00177 3.14061 D26 -0.00565 -0.00003 0.00139 -0.00404 -0.00265 -0.00831 D27 0.00555 0.00000 0.00271 0.00102 0.00373 0.00928 D28 3.14071 -0.00001 0.00206 0.00080 0.00285 -3.13963 D29 -3.13995 0.00006 -0.00224 0.00593 0.00370 -3.13626 D30 0.00941 0.00007 0.00085 0.00386 0.00471 0.01412 D31 -0.00328 0.00003 -0.00292 0.00091 -0.00200 -0.00528 D32 -3.13710 0.00005 0.00017 -0.00116 -0.00099 -3.13809 D33 -0.00497 -0.00003 -0.00082 -0.00213 -0.00296 -0.00793 D34 3.13854 -0.00001 -0.00132 -0.00039 -0.00171 3.13683 D35 -3.14007 -0.00002 -0.00016 -0.00191 -0.00208 3.14104 D36 0.00344 -0.00000 -0.00065 -0.00017 -0.00082 0.00262 D37 0.00204 0.00002 -0.00089 0.00129 0.00041 0.00245 D38 -3.14031 0.00001 -0.00109 0.00216 0.00106 -3.13924 D39 -3.14148 0.00001 -0.00039 -0.00045 -0.00085 3.14085 D40 -0.00064 -0.00000 -0.00060 0.00041 -0.00019 -0.00083 D41 0.00023 0.00001 0.00069 0.00063 0.00133 0.00155 D42 3.13776 -0.00003 -0.00041 0.00088 0.00047 3.13824 D43 -3.14061 0.00002 0.00090 -0.00023 0.00067 -3.13994 D44 -0.00308 -0.00002 -0.00020 0.00001 -0.00018 -0.00326 D45 0.00042 -0.00004 0.00123 -0.00174 -0.00051 -0.00009 D46 3.13432 -0.00005 -0.00184 0.00032 -0.00151 3.13281 D47 -3.13714 -0.00000 0.00232 -0.00199 0.00033 -3.13680 D48 -0.00324 -0.00001 -0.00074 0.00008 -0.00066 -0.00390 D49 -3.07249 0.00004 -0.02191 0.01165 -0.00978 -3.08227 D50 0.07612 0.00028 -0.02430 0.01167 -0.01225 0.06387 D51 0.00915 0.00024 -0.00091 -0.00119 -0.00212 0.00703 D52 -3.12543 0.00047 -0.00329 -0.00118 -0.00459 -3.13001 D53 3.08023 0.00007 0.01612 -0.00999 0.00670 3.08693 D54 -0.06361 0.00015 0.02144 -0.01116 0.01073 -0.05288 D55 0.00048 -0.00027 -0.00480 0.00292 -0.00197 -0.00148 D56 3.13983 -0.00018 0.00051 0.00175 0.00206 -3.14129 D57 -0.01109 -0.00006 0.00514 -0.00153 0.00369 -0.00740 D58 3.13513 0.00003 0.00374 -0.00206 0.00167 3.13680 D59 3.12355 -0.00029 0.00752 -0.00156 0.00614 3.12970 D60 -0.01341 -0.00020 0.00612 -0.00208 0.00412 -0.00928 D61 0.00330 -0.00009 -0.00367 0.00256 -0.00116 0.00213 D62 -3.13486 0.00003 -0.00424 0.00071 -0.00359 -3.13845 D63 3.14024 -0.00018 -0.00226 0.00309 0.00087 3.14110 D64 0.00208 -0.00007 -0.00284 0.00124 -0.00156 0.00052 D65 0.00631 0.00006 -0.00201 -0.00084 -0.00291 0.00340 D66 -3.13369 0.00008 -0.00376 -0.00064 -0.00436 -3.13805 D67 -3.13873 -0.00006 -0.00144 0.00102 -0.00048 -3.13920 D68 0.00446 -0.00003 -0.00318 0.00121 -0.00193 0.00253 D69 -0.00820 0.00012 0.00632 -0.00192 0.00449 -0.00371 D70 3.13561 0.00004 0.00107 -0.00076 0.00049 3.13611 D71 3.13180 0.00010 0.00805 -0.00212 0.00594 3.13774 D72 -0.00756 0.00001 0.00281 -0.00095 0.00194 -0.00562 D73 -3.13652 -0.00010 -0.02316 0.00590 -0.01697 3.12969 D74 0.00609 -0.00007 -0.02150 0.00642 -0.01486 -0.00877 D75 0.00924 0.00002 -0.00648 0.01070 0.00419 0.01344 D76 -3.13133 0.00005 -0.00483 0.01121 0.00631 -3.12502 D77 3.13345 0.00010 0.01836 -0.00502 0.01364 -3.13610 D78 -0.01693 0.00008 0.01379 -0.00063 0.01341 -0.00352 D79 -0.01203 -0.00001 0.00357 -0.00950 -0.00596 -0.01799 D80 3.12077 -0.00003 -0.00100 -0.00511 -0.00618 3.11459 D81 -0.00214 -0.00000 0.00482 -0.00482 0.00005 -0.00209 D82 3.14157 0.00001 0.00425 -0.00341 0.00084 -3.14078 D83 3.13844 -0.00003 0.00318 -0.00533 -0.00205 3.13640 D84 -0.00104 -0.00002 0.00262 -0.00392 -0.00126 -0.00229 D85 -0.00236 -0.00002 -0.00016 -0.00242 -0.00260 -0.00497 D86 -3.13793 0.00001 -0.00055 0.00083 0.00025 -3.13768 D87 3.13711 -0.00003 0.00041 -0.00383 -0.00340 3.13371 D88 0.00154 -0.00000 0.00001 -0.00058 -0.00054 0.00100 D89 -0.00039 0.00002 -0.00273 0.00361 0.00086 0.00048 D90 -3.13514 0.00002 -0.00025 0.00229 0.00207 -3.13306 D91 3.13519 -0.00001 -0.00233 0.00036 -0.00200 3.13319 D92 0.00043 -0.00000 0.00015 -0.00096 -0.00079 -0.00035 D93 0.00770 -0.00001 0.00097 0.00242 0.00346 0.01115 D94 -3.12501 0.00001 0.00555 -0.00200 0.00366 -3.12135 D95 -3.14073 -0.00001 -0.00150 0.00375 0.00225 -3.13848 D96 0.00975 0.00001 0.00308 -0.00068 0.00245 0.01221 D97 2.94003 -0.00012 0.04148 -0.05452 -0.01268 2.92735 D98 -1.24945 -0.00013 0.03846 -0.05332 -0.01456 -1.26401 D99 0.87837 0.00026 0.04184 -0.05620 -0.01403 0.86434 D100 -0.61412 -0.00016 -0.03296 -0.04402 -0.07728 -0.69140 D101 1.47959 -0.00016 -0.03598 -0.04282 -0.07916 1.40043 D102 -2.67577 0.00022 -0.03260 -0.04570 -0.07864 -2.75441 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.526471 0.001800 NO RMS Displacement 0.116730 0.001200 NO Predicted change in Energy=-6.059877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.043079 -0.156158 -0.006563 2 6 0 -0.054433 -0.067852 1.817632 3 6 0 1.120167 -0.212078 2.565390 4 6 0 1.083207 -0.149207 3.953766 5 6 0 -0.123624 0.067616 4.613165 6 6 0 -1.294403 0.218449 3.877620 7 6 0 -1.261495 0.151284 2.487916 8 1 0 -2.182128 0.262457 1.931194 9 1 0 -2.237829 0.384359 4.383752 10 1 0 -0.150798 0.118587 5.695148 11 1 0 1.999149 -0.266887 4.520446 12 1 0 2.058724 -0.380152 2.053195 13 6 0 0.540762 1.491268 -0.649740 14 6 0 0.715255 1.673850 -2.026164 15 6 0 1.159525 2.893130 -2.525525 16 6 0 1.426771 3.948245 -1.658072 17 6 0 1.249994 3.777104 -0.289129 18 6 0 0.811770 2.555437 0.212469 19 1 0 0.683983 2.436647 1.281359 20 1 0 1.452720 4.594623 0.392507 21 1 0 1.770131 4.899000 -2.047953 22 1 0 1.294464 3.019091 -3.593201 23 1 0 0.501586 0.867462 -2.716358 24 6 0 -1.728089 -0.283292 -0.576591 25 6 0 -2.540304 0.815794 -0.868919 26 6 0 -3.850019 0.630071 -1.302997 27 6 0 -4.361079 -0.656277 -1.451904 28 6 0 -3.556631 -1.757606 -1.171113 29 6 0 -2.246650 -1.569418 -0.742674 30 1 0 -1.611719 -2.425924 -0.541247 31 1 0 -3.946811 -2.761261 -1.292897 32 1 0 -5.379448 -0.799689 -1.793304 33 1 0 -4.470136 1.490117 -1.527391 34 1 0 -2.154582 1.822374 -0.762309 35 6 0 1.140842 -1.372142 -0.418956 36 6 0 1.528311 -1.739963 -1.834190 37 1 0 2.403394 -2.396032 -1.817326 38 1 0 0.751270 -2.271186 -2.404955 39 1 0 1.808162 -0.868198 -2.433564 40 1 0 1.207636 -2.150392 0.333028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828932 0.000000 3 C 2.788940 1.399866 0.000000 4 C 4.094645 2.421551 1.390290 0.000000 5 C 4.628147 2.799669 2.412183 1.392214 0.000000 6 C 4.125053 2.421373 2.781627 2.407072 1.390863 7 C 2.831759 1.397964 2.410466 2.781481 2.412143 8 H 2.980215 2.156174 3.395958 3.862987 3.386497 9 H 4.976903 3.399513 3.865012 3.390997 2.150074 10 H 5.711618 3.883191 3.394124 2.151021 1.083524 11 H 4.932776 3.400296 2.144262 1.083478 2.150966 12 H 2.890606 2.149059 1.082351 2.148753 3.393610 13 C 1.837221 2.978764 3.684312 4.917080 5.492392 14 C 2.807052 4.289605 4.980265 6.262467 6.882180 15 C 4.109718 5.394823 5.963327 7.158411 7.784015 16 C 4.635538 5.513939 5.936322 6.957002 7.536009 17 C 4.123959 4.574238 4.907006 5.783243 6.299176 18 C 2.826943 3.195074 3.645611 4.624509 5.141045 19 H 2.965155 2.665588 2.975690 3.740024 4.167189 20 H 4.971546 5.103054 5.285487 5.943318 6.386909 21 H 5.718795 6.552969 6.915815 7.872540 8.443878 22 H 4.950975 6.373841 6.956944 8.187763 8.835532 23 H 2.932749 4.662728 5.426316 6.772182 7.399496 24 C 1.864975 2.929137 4.241423 5.333432 5.443437 25 C 2.891749 3.765360 5.123479 6.108956 6.037661 26 C 4.177931 4.963053 6.354240 7.251038 7.014509 27 C 4.662160 5.439055 6.810288 7.688865 7.434050 28 C 4.108372 4.904412 6.182439 7.097847 6.969565 29 C 2.789627 3.689944 4.911325 5.929713 5.989335 30 H 2.859384 3.681026 4.692069 5.714124 5.916091 31 H 4.935629 5.663961 6.859955 7.723431 7.582933 32 H 5.745466 6.475356 7.847834 8.672823 8.331792 33 H 5.039072 5.754553 7.134410 7.973085 7.656507 34 H 3.052123 3.826183 5.092794 6.050766 6.008302 35 C 1.689310 2.851697 3.201952 4.540880 5.384609 36 C 2.838058 4.317040 4.675181 6.019058 6.896711 37 H 3.723840 4.967318 5.062067 6.332189 7.335298 38 H 3.275235 4.830536 5.392619 6.711655 7.449123 39 H 3.084292 4.709828 5.088553 6.468423 7.366406 40 H 2.334199 2.851988 2.957727 4.138836 5.001138 6 7 8 9 10 6 C 0.000000 7 C 1.391715 0.000000 8 H 2.139758 1.081602 0.000000 9 H 1.083397 2.145168 2.456217 0.000000 10 H 2.149700 3.394267 4.279526 2.479131 0.000000 11 H 3.390613 3.864951 4.946464 4.288915 2.480078 12 H 3.863976 3.390467 4.290997 4.947358 4.288887 13 C 5.048256 3.858572 3.947826 5.855072 6.528408 14 C 6.404029 5.157778 5.103679 7.174296 7.923860 15 C 7.360431 6.205937 6.160311 8.097781 8.774651 16 C 7.208332 6.231606 6.284268 7.914179 8.439482 17 C 6.041505 5.212114 5.390922 6.746217 7.152520 18 C 4.830198 3.905898 4.144297 5.604751 6.076557 19 H 3.946516 3.234741 3.655678 4.730086 5.054878 20 H 6.232463 5.612572 5.860660 6.875791 7.122090 21 H 8.149316 7.232267 7.276778 8.821143 9.300426 22 H 8.388027 7.192860 7.085525 9.113215 9.837435 23 H 6.864935 5.541285 5.400749 7.625572 8.469938 24 C 4.503312 3.130139 2.606334 5.030964 6.479511 25 C 4.943553 3.653117 2.876648 5.279032 7.020171 26 C 5.791321 4.615270 3.657457 5.915965 7.932205 27 C 6.210755 5.077574 4.127621 6.296507 8.331100 28 C 5.874706 4.722288 3.948952 6.097851 7.890839 29 C 5.044835 3.790522 3.241836 5.486126 6.977644 30 H 5.159436 3.992554 3.696718 5.704851 6.892129 31 H 6.530558 5.476166 4.759385 6.711177 8.457896 32 H 7.062831 6.015874 5.022241 7.030489 9.179266 33 H 6.396606 5.311360 4.324806 6.414633 8.526597 34 H 4.984118 3.762195 3.112726 5.343853 6.972574 35 C 5.188541 4.067181 4.386028 6.129170 6.424397 36 C 6.665423 5.480916 5.652890 7.573597 7.935020 37 H 7.276099 6.201237 6.491993 8.229514 8.323729 38 H 7.060723 5.818915 5.816043 7.878654 8.493315 39 H 7.116021 5.889237 6.020956 8.025880 8.419455 40 H 4.943251 4.004730 4.457182 5.891058 5.978790 11 12 13 14 15 11 H 0.000000 12 H 2.470568 0.000000 13 C 5.652330 3.621088 0.000000 14 C 6.947874 4.760777 1.399402 0.000000 15 C 7.767650 5.699790 2.422117 1.390461 0.000000 16 C 7.501270 5.736540 2.799729 2.411352 1.391819 17 C 6.328279 4.839763 2.420350 2.779732 2.406462 18 C 5.285267 3.682506 1.396175 2.407901 2.780572 19 H 4.419326 3.228002 2.154855 3.394488 3.863532 20 H 6.400996 5.279536 3.398346 3.863255 3.390568 21 H 8.359588 6.691199 3.883167 3.393351 2.150448 22 H 8.782113 6.634812 3.400922 2.144939 1.083516 23 H 7.476682 5.170092 2.159068 1.082721 2.138372 24 C 6.314456 4.611411 2.881337 3.449870 4.714480 25 C 7.129101 5.578538 3.161846 3.560076 4.555041 26 C 8.302396 6.870067 4.521876 4.738583 5.631300 27 C 8.733447 7.319552 5.411420 5.615019 6.650415 28 C 8.092143 6.620103 5.255058 5.545720 6.760614 29 C 6.886496 5.269487 4.140785 4.575917 5.890239 30 H 6.581834 4.938468 4.470944 4.942463 6.317396 31 H 8.681664 7.275470 6.215784 6.476323 7.717913 32 H 9.725791 8.384389 6.450202 6.581644 7.545279 33 H 9.028568 7.677534 5.087177 5.212563 5.887088 34 H 7.037471 5.525408 2.717937 3.139324 3.903684 35 C 5.133807 2.817460 2.934701 3.470203 4.757155 36 C 6.540111 4.152372 3.580367 3.514546 4.698883 37 H 6.698061 4.377614 4.465843 4.411050 5.479415 38 H 7.316802 5.016029 4.157061 3.963343 5.181831 39 H 6.982572 4.520174 3.217982 2.796860 3.817955 40 H 4.659243 2.610953 3.830436 4.520293 5.797478 16 17 18 19 20 16 C 0.000000 17 C 1.390879 0.000000 18 C 2.411859 1.391442 0.000000 19 H 3.387760 2.140941 1.083036 0.000000 20 H 2.150199 1.083542 2.145113 2.457208 0.000000 21 H 1.083438 2.150036 3.394150 4.281030 2.479766 22 H 2.150710 3.390199 3.864077 4.947046 4.288731 23 H 3.386319 3.862327 3.394628 4.298529 4.945849 24 C 5.387824 5.043652 3.889972 4.082663 5.903453 25 C 5.115925 4.844777 3.928377 4.200819 5.640477 26 C 6.243466 6.077982 5.266492 5.522661 6.834577 27 C 7.398874 7.245071 6.312179 6.518402 8.048234 28 C 7.591321 7.383397 6.292818 6.448968 8.239497 29 C 6.691530 6.404492 5.223088 5.360399 7.278006 30 H 7.149108 6.835972 5.590647 5.677741 7.716914 31 H 8.603849 8.412167 7.292290 7.422217 9.279254 32 H 8.299746 8.195064 7.321965 7.529451 8.975238 33 H 6.390069 6.283589 5.662203 5.945582 6.957312 34 H 4.260024 3.954238 3.207306 3.551248 4.693782 35 C 5.470254 5.152039 3.991598 4.196030 6.029761 36 C 5.691840 5.736088 4.811726 5.278599 6.714974 37 H 6.420981 6.463229 5.583044 5.992746 7.392997 38 H 6.300433 6.427072 5.490979 5.979727 7.446956 39 H 4.893360 5.146745 4.440221 5.097689 6.160798 40 H 6.419180 5.960208 4.723988 4.713223 6.749728 21 22 23 24 25 21 H 0.000000 22 H 2.479538 0.000000 23 H 4.278933 2.454999 0.000000 24 C 6.423286 5.398287 3.297619 0.000000 25 C 6.053308 5.194389 3.559325 1.397547 0.000000 26 C 7.096816 6.117038 4.581529 2.421670 1.392218 27 C 8.295066 7.076627 5.250346 2.799630 2.412901 28 C 8.570510 7.226096 5.074237 2.422937 2.783277 29 C 7.725200 6.459056 4.169725 1.396642 2.406534 30 H 8.207411 6.885384 4.477003 2.146080 3.387975 31 H 9.588177 8.134792 5.914568 3.402375 3.866956 32 H 9.146387 7.897076 6.182069 3.883231 3.394852 33 H 7.129685 6.311572 5.149695 3.401150 2.147685 34 H 5.149939 4.619740 3.432985 2.156437 1.083213 35 C 6.509751 5.420550 3.271472 3.072655 4.305852 36 C 6.646804 5.079114 2.937865 3.782537 4.900742 37 H 7.326097 5.805775 3.882721 4.803358 5.971218 38 H 7.251007 5.449223 3.163926 3.666314 4.766897 39 H 5.780200 4.088968 2.190806 4.036773 4.918648 40 H 7.461863 6.492024 4.347954 3.596102 4.928487 26 27 28 29 30 26 C 0.000000 27 C 1.392138 0.000000 28 C 2.409247 1.392446 0.000000 29 C 2.778939 2.409905 1.391051 0.000000 30 H 3.863852 3.394101 2.150828 1.085041 0.000000 31 H 3.392728 2.151246 1.083696 2.147972 2.475900 32 H 2.150295 1.083604 2.151137 3.392747 4.290462 33 H 1.083779 2.150488 3.392511 3.862696 4.947565 34 H 2.142064 3.389379 3.866410 3.393098 4.288544 35 C 5.449686 5.643632 4.772900 3.408638 2.949916 36 C 5.901327 6.000453 5.128023 3.933297 3.464395 37 H 6.966133 6.994167 6.028853 4.843664 4.213123 38 H 5.550087 5.445397 4.510448 3.499026 3.013481 39 H 5.961376 6.250448 5.582637 4.448856 4.207489 40 H 5.998952 6.035640 5.011483 3.664255 2.964632 31 32 33 34 35 31 H 0.000000 32 H 2.480045 0.000000 33 H 4.289880 2.478058 0.000000 34 H 4.950084 4.282281 2.461207 0.000000 35 C 5.345806 6.688103 6.395641 4.602460 0.000000 36 C 5.595803 6.971580 6.819744 5.234776 1.512717 37 H 6.382282 7.944905 7.901369 6.299457 2.144255 38 H 4.852712 6.334440 6.494659 5.281997 2.214551 39 H 6.164781 7.216396 6.767557 5.073028 2.181266 40 H 5.439221 7.052331 6.996539 5.318566 1.084258 36 37 38 39 40 36 C 0.000000 37 H 1.093838 0.000000 38 H 1.100801 1.757956 0.000000 39 H 1.094322 1.751664 1.756763 0.000000 40 H 2.228928 2.472691 2.778383 3.107843 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 -0.039964 0.031871 0.769010 2 6 0 -1.768626 0.037446 0.171775 3 6 0 -2.688660 0.905131 0.772013 4 6 0 -4.010553 0.936633 0.342461 5 6 0 -4.429104 0.110373 -0.696947 6 6 0 -3.519970 -0.750093 -1.303224 7 6 0 -2.197154 -0.787433 -0.872371 8 1 0 -1.504804 -1.468130 -1.348989 9 1 0 -3.838922 -1.398316 -2.110581 10 1 0 -5.459078 0.137410 -1.032279 11 1 0 -4.713269 1.609850 0.818795 12 1 0 -2.363633 1.548056 1.579779 13 6 0 0.868729 1.404892 -0.046142 14 6 0 2.212935 1.630576 0.270881 15 6 0 2.897241 2.707214 -0.282252 16 6 0 2.250985 3.566990 -1.165598 17 6 0 0.916814 3.346190 -1.490837 18 6 0 0.228971 2.273007 -0.932928 19 1 0 -0.810995 2.117686 -1.192374 20 1 0 0.407505 4.009041 -2.180254 21 1 0 2.785498 4.404052 -1.598567 22 1 0 3.936580 2.872575 -0.024496 23 1 0 2.734480 0.965466 0.947567 24 6 0 0.734031 -1.473122 -0.014608 25 6 0 1.370429 -1.471722 -1.258849 26 6 0 1.934967 -2.639664 -1.764299 27 6 0 1.871605 -3.820914 -1.030348 28 6 0 1.246962 -3.830073 0.214096 29 6 0 0.688369 -2.660539 0.719259 30 1 0 0.217626 -2.660490 1.696866 31 1 0 1.201719 -4.744956 0.793181 32 1 0 2.314527 -4.728516 -1.423125 33 1 0 2.426558 -2.626116 -2.730079 34 1 0 1.431594 -0.558920 -1.838851 35 6 0 -0.061690 0.177453 2.451895 36 6 0 1.170151 0.244024 3.327367 37 1 0 0.887167 0.553245 4.337705 38 1 0 1.716055 -0.705977 3.433431 39 1 0 1.898812 0.979409 2.972683 40 1 0 -0.966555 -0.221646 2.896365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2965885 0.2855029 0.2015953 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 1713.5016002723 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.05D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.55D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998401 -0.013377 0.003500 -0.054819 Ang= -6.48 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. Inv3: Mode=1 IEnd= 26284800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2390 453. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2003 883. Error on total polarization charges = 0.01978 SCF Done: E(RB3LYP) = -1115.11602565 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000197930 -0.000831351 -0.000229561 2 6 0.000236663 0.000032664 -0.000281673 3 6 0.000209870 -0.000343943 0.000061225 4 6 0.000001010 -0.000079201 -0.000007321 5 6 0.000076129 -0.000006535 0.000064001 6 6 -0.000021293 -0.000072371 -0.000102136 7 6 0.000254430 0.000042504 -0.000440982 8 1 -0.000101598 0.000051212 -0.000273841 9 1 -0.000006796 0.000005237 -0.000038715 10 1 0.000004754 0.000037882 0.000011335 11 1 0.000002067 -0.000004611 -0.000019529 12 1 -0.000162020 0.000236937 0.000129205 13 6 -0.000142030 -0.001309744 0.000692263 14 6 -0.000809661 0.000618796 -0.001083522 15 6 0.000084922 -0.000497682 -0.000102599 16 6 0.000360551 0.000612296 0.000135251 17 6 0.000173801 0.000453957 -0.000205605 18 6 0.000192660 0.000366571 0.000841595 19 1 -0.000020025 0.000109514 -0.000419210 20 1 -0.000023085 0.000058365 -0.000027483 21 1 -0.000051682 0.000040225 -0.000015137 22 1 -0.000090307 -0.000004983 -0.000027210 23 1 -0.000799681 0.000914795 -0.000097976 24 6 0.000485948 -0.000133691 -0.000192647 25 6 0.000016016 0.000205125 0.000032180 26 6 0.000067249 0.000178512 0.000073103 27 6 0.000070470 -0.000144260 -0.000049487 28 6 -0.000147873 0.000034984 -0.000013808 29 6 -0.000073613 -0.000156637 0.000040145 30 1 0.000012010 0.000067936 0.000099658 31 1 -0.000005535 -0.000003046 -0.000039715 32 1 -0.000010567 -0.000010660 0.000015181 33 1 -0.000013537 -0.000004340 0.000033046 34 1 0.000047192 0.000039811 0.000108218 35 6 0.000105724 0.000581047 0.001126979 36 6 -0.000092928 0.000040462 -0.000200044 37 1 0.000240300 0.000173985 -0.000289308 38 1 -0.000222714 -0.000258512 -0.000045738 39 1 0.000893584 -0.000629119 0.000485500 40 1 -0.000542476 -0.000412132 0.000254362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309744 RMS 0.000342139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002305369 RMS 0.000480464 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 8 9 10 11 12 13 14 DE= 6.81D-04 DEPred=-6.06D-04 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.70D-01 DXMaxT set to 3.39D-01 ITU= -1 1 -1 1 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00311 0.00515 0.00702 0.00998 Eigenvalues --- 0.01127 0.01670 0.01753 0.01882 0.02123 Eigenvalues --- 0.02125 0.02159 0.02167 0.02176 0.02186 Eigenvalues --- 0.02197 0.02201 0.02206 0.02211 0.02214 Eigenvalues --- 0.02219 0.02224 0.02225 0.02233 0.02255 Eigenvalues --- 0.02268 0.02324 0.02362 0.02371 0.02382 Eigenvalues --- 0.02388 0.02405 0.02459 0.06098 0.06438 Eigenvalues --- 0.06486 0.07071 0.08237 0.14091 0.15138 Eigenvalues --- 0.15875 0.15970 0.15986 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16014 0.16038 Eigenvalues --- 0.16047 0.16237 0.16419 0.19708 0.21661 Eigenvalues --- 0.21986 0.21997 0.22002 0.22007 0.22068 Eigenvalues --- 0.22266 0.23081 0.23514 0.23710 0.24143 Eigenvalues --- 0.25075 0.25374 0.25527 0.26176 0.28602 Eigenvalues --- 0.30559 0.32878 0.34730 0.34935 0.35261 Eigenvalues --- 0.35567 0.35606 0.35639 0.35645 0.35669 Eigenvalues --- 0.35673 0.35674 0.35685 0.35751 0.35782 Eigenvalues --- 0.35789 0.35804 0.35811 0.35882 0.36394 Eigenvalues --- 0.38673 0.42246 0.42277 0.42535 0.42612 Eigenvalues --- 0.43988 0.44649 0.46079 0.46163 0.46474 Eigenvalues --- 0.46565 0.47172 0.47338 0.47564 0.47734 Eigenvalues --- 0.48043 0.49174 0.49433 0.54870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.33180948D-03. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=T En-DIIS coefs: 0.01764 0.98236 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.16982733 RMS(Int)= 0.01505324 Iteration 2 RMS(Cart)= 0.05076406 RMS(Int)= 0.00106465 Iteration 3 RMS(Cart)= 0.00187112 RMS(Int)= 0.00006480 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00006479 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45618 -0.00093 -0.00039 0.00341 0.00302 3.45920 R2 3.47184 0.00103 -0.00504 0.00029 -0.00475 3.46710 R3 3.52429 -0.00046 -0.00242 0.00530 0.00287 3.52716 R4 3.19233 0.00029 -0.00748 0.00149 -0.00599 3.18634 R5 2.64536 0.00009 -0.00062 0.00016 -0.00046 2.64490 R6 2.64177 -0.00060 0.00036 0.00000 0.00036 2.64213 R7 2.62727 -0.00003 0.00047 0.00004 0.00051 2.62778 R8 2.04535 -0.00024 -0.00049 0.00014 -0.00035 2.04499 R9 2.63090 0.00006 -0.00046 -0.00010 -0.00056 2.63034 R10 2.04748 -0.00001 0.00009 -0.00008 0.00000 2.04748 R11 2.62835 0.00016 0.00070 -0.00011 0.00059 2.62894 R12 2.04756 0.00001 0.00007 -0.00002 0.00005 2.04762 R13 2.62996 -0.00007 -0.00044 -0.00024 -0.00067 2.62928 R14 2.04732 -0.00001 -0.00001 0.00004 0.00003 2.04735 R15 2.04393 0.00023 0.00026 -0.00036 -0.00010 2.04383 R16 2.64449 0.00130 0.00135 -0.00125 0.00011 2.64460 R17 2.63839 0.00117 0.00167 -0.00173 -0.00005 2.63834 R18 2.62759 0.00007 0.00097 -0.00007 0.00090 2.62849 R19 2.04605 -0.00046 0.00224 -0.00044 0.00180 2.04784 R20 2.63016 0.00039 0.00145 -0.00236 -0.00092 2.62924 R21 2.04755 0.00001 0.00007 -0.00009 -0.00002 2.04753 R22 2.62838 -0.00008 0.00158 -0.00023 0.00133 2.62971 R23 2.04740 0.00002 0.00001 0.00004 0.00005 2.04745 R24 2.62945 0.00074 0.00206 -0.00305 -0.00099 2.62845 R25 2.04760 0.00002 -0.00005 -0.00002 -0.00007 2.04752 R26 2.04664 -0.00042 -0.00092 0.00065 -0.00027 2.04637 R27 2.64098 0.00007 0.00188 -0.00031 0.00158 2.64256 R28 2.63927 0.00008 -0.00106 -0.00158 -0.00264 2.63663 R29 2.63091 -0.00008 -0.00076 -0.00084 -0.00160 2.62931 R30 2.04698 0.00006 0.00025 0.00061 0.00086 2.04784 R31 2.63076 0.00017 0.00092 0.00086 0.00178 2.63254 R32 2.04805 -0.00000 -0.00002 0.00005 0.00003 2.04808 R33 2.63134 -0.00001 -0.00078 -0.00076 -0.00154 2.62980 R34 2.04771 0.00001 0.00005 -0.00002 0.00003 2.04774 R35 2.62871 0.00010 0.00062 0.00120 0.00182 2.63053 R36 2.04789 0.00001 0.00015 -0.00012 0.00003 2.04792 R37 2.05043 -0.00003 -0.00019 0.00033 0.00014 2.05057 R38 2.85862 0.00042 0.00235 -0.00439 -0.00204 2.85658 R39 2.04895 0.00044 0.00245 -0.00312 -0.00068 2.04827 R40 2.06705 0.00008 0.00030 0.00034 0.00064 2.06769 R41 2.08021 0.00031 0.00152 -0.00117 0.00035 2.08056 R42 2.06797 -0.00054 0.00345 -0.00241 0.00103 2.06900 A1 1.89687 -0.00004 0.00955 0.01093 0.02052 1.91739 A2 1.83125 0.00046 -0.00516 -0.00633 -0.01153 1.81971 A3 1.88903 -0.00153 0.01199 -0.00067 0.01139 1.90042 A4 1.78379 -0.00151 -0.00291 0.00017 -0.00265 1.78114 A5 1.96487 0.00191 -0.01504 -0.01418 -0.02917 1.93570 A6 2.08686 0.00065 0.00242 0.01135 0.01371 2.10057 A7 2.07495 0.00091 0.00152 -0.00275 -0.00123 2.07373 A8 2.13156 -0.00122 -0.00122 0.00334 0.00213 2.13369 A9 2.07662 0.00031 -0.00027 -0.00061 -0.00088 2.07574 A10 2.10187 -0.00016 0.00022 0.00086 0.00108 2.10295 A11 2.08383 0.00011 -0.00096 -0.00195 -0.00290 2.08093 A12 2.09746 0.00005 0.00074 0.00107 0.00182 2.09927 A13 2.09794 -0.00006 -0.00008 -0.00053 -0.00060 2.09734 A14 2.08853 0.00001 0.00009 0.00015 0.00024 2.08878 A15 2.09671 0.00005 -0.00001 0.00038 0.00036 2.09707 A16 2.08989 -0.00001 0.00008 -0.00020 -0.00012 2.08977 A17 2.09674 0.00001 -0.00045 0.00068 0.00023 2.09697 A18 2.09656 0.00001 0.00036 -0.00048 -0.00011 2.09645 A19 2.09779 -0.00000 -0.00035 0.00064 0.00029 2.09808 A20 2.09735 0.00004 0.00010 -0.00041 -0.00032 2.09704 A21 2.08803 -0.00004 0.00025 -0.00024 0.00002 2.08805 A22 2.10222 -0.00007 0.00041 -0.00014 0.00026 2.10248 A23 2.09932 -0.00014 -0.00085 0.00105 0.00020 2.09952 A24 2.08161 0.00022 0.00045 -0.00092 -0.00047 2.08114 A25 2.08875 0.00126 -0.01220 0.00281 -0.00949 2.07926 A26 2.11747 -0.00024 0.01144 -0.00464 0.00670 2.12417 A27 2.07574 -0.00100 0.00037 0.00104 0.00135 2.07710 A28 2.10306 0.00032 0.00052 -0.00090 -0.00036 2.10270 A29 2.10043 0.00025 -0.00198 0.00066 -0.00133 2.09910 A30 2.07969 -0.00058 0.00144 0.00023 0.00165 2.08134 A31 2.09702 0.00036 -0.00066 -0.00035 -0.00101 2.09602 A32 2.08934 -0.00022 0.00056 0.00033 0.00088 2.09022 A33 2.09682 -0.00015 0.00009 0.00002 0.00011 2.09693 A34 2.08948 -0.00021 0.00043 0.00048 0.00090 2.09038 A35 2.09649 0.00011 -0.00072 0.00044 -0.00028 2.09622 A36 2.09721 0.00011 0.00029 -0.00092 -0.00063 2.09658 A37 2.09770 0.00015 0.00017 0.00002 0.00019 2.09790 A38 2.09734 -0.00013 -0.00040 -0.00029 -0.00069 2.09665 A39 2.08815 -0.00003 0.00023 0.00027 0.00049 2.08864 A40 2.10333 0.00037 -0.00087 -0.00032 -0.00117 2.10216 A41 2.09784 -0.00015 -0.00010 -0.00010 -0.00022 2.09762 A42 2.08201 -0.00023 0.00098 0.00042 0.00139 2.08340 A43 2.16791 -0.00063 -0.00409 -0.00006 -0.00418 2.16373 A44 2.03951 0.00050 0.00533 -0.00159 0.00370 2.04321 A45 2.07550 0.00013 -0.00099 0.00175 0.00074 2.07624 A46 2.10254 -0.00004 0.00108 -0.00115 -0.00006 2.10248 A47 2.09817 -0.00004 -0.00078 0.00073 -0.00006 2.09811 A48 2.08247 0.00008 -0.00029 0.00041 0.00012 2.08259 A49 2.09666 -0.00004 -0.00078 0.00013 -0.00066 2.09601 A50 2.09090 0.00003 0.00049 0.00041 0.00090 2.09180 A51 2.09562 0.00002 0.00030 -0.00054 -0.00025 2.09538 A52 2.09113 0.00008 0.00003 0.00056 0.00059 2.09173 A53 2.09554 -0.00003 0.00057 -0.00110 -0.00053 2.09501 A54 2.09647 -0.00005 -0.00059 0.00053 -0.00005 2.09642 A55 2.09343 -0.00002 0.00046 -0.00073 -0.00027 2.09316 A56 2.09653 -0.00001 -0.00035 0.00035 0.00000 2.09653 A57 2.09320 0.00003 -0.00011 0.00039 0.00028 2.09348 A58 2.10698 -0.00011 0.00027 -0.00054 -0.00026 2.10672 A59 2.08010 -0.00002 -0.00225 0.00017 -0.00209 2.07801 A60 2.09607 0.00013 0.00199 0.00037 0.00235 2.09842 A61 2.17713 0.00231 -0.00887 -0.00246 -0.01167 2.16547 A62 1.96859 -0.00147 0.01102 0.01644 0.02720 1.99579 A63 2.04716 -0.00070 0.02026 -0.00668 0.01312 2.06028 A64 1.91382 0.00018 0.00024 0.00556 0.00580 1.91962 A65 2.00603 -0.00001 0.00601 -0.00304 0.00296 2.00899 A66 1.96516 0.00016 -0.00484 -0.00473 -0.00957 1.95559 A67 1.85800 -0.00005 -0.00187 0.00005 -0.00184 1.85616 A68 1.85632 -0.00069 0.00123 0.00238 0.00363 1.85995 A69 1.85559 0.00034 -0.00095 0.00028 -0.00068 1.85492 D1 -1.44672 -0.00105 -0.01005 -0.03423 -0.04433 -1.49105 D2 1.68427 -0.00099 -0.00446 -0.03650 -0.04102 1.64325 D3 2.93883 0.00047 -0.00820 -0.03592 -0.04413 2.89470 D4 -0.21337 0.00052 -0.00261 -0.03819 -0.04082 -0.25419 D5 0.69230 0.00031 -0.01513 -0.04527 -0.06034 0.63195 D6 -2.45990 0.00037 -0.00955 -0.04755 -0.05703 -2.51693 D7 3.11617 0.00107 0.13283 0.13153 0.26433 -2.90269 D8 0.02815 0.00062 0.14097 0.14886 0.28977 0.31792 D9 -1.23731 0.00090 0.12919 0.12846 0.25760 -0.97971 D10 1.95785 0.00045 0.13732 0.14580 0.28304 2.24090 D11 1.02371 0.00182 0.12095 0.13392 0.25501 1.27872 D12 -2.06431 0.00137 0.12909 0.15126 0.28045 -1.78386 D13 1.56439 0.00016 -0.07420 -0.06486 -0.13904 1.42535 D14 -1.60206 0.00025 -0.05382 -0.06021 -0.11403 -1.71609 D15 -0.41444 0.00063 -0.08171 -0.07465 -0.15639 -0.57083 D16 2.70230 0.00072 -0.06133 -0.07000 -0.13137 2.57092 D17 -2.59705 -0.00105 -0.06096 -0.06350 -0.12442 -2.72148 D18 0.51968 -0.00096 -0.04058 -0.05885 -0.09941 0.42027 D19 -3.11610 0.00026 0.12652 0.02396 0.15072 -2.96539 D20 0.48409 0.00025 0.06332 0.00771 0.07088 0.55497 D21 -1.01912 0.00036 0.13701 0.02833 0.16556 -0.85356 D22 2.58107 0.00035 0.07381 0.01208 0.08572 2.66679 D23 1.07428 0.00047 0.12156 0.02504 0.14673 1.22101 D24 -1.60872 0.00046 0.05836 0.00880 0.06689 -1.54182 D25 3.14061 0.00007 0.00174 -0.00412 -0.00239 3.13822 D26 -0.00831 0.00013 0.00261 -0.00631 -0.00371 -0.01201 D27 0.00928 0.00002 -0.00367 -0.00194 -0.00561 0.00367 D28 -3.13963 0.00009 -0.00280 -0.00414 -0.00693 3.13663 D29 -3.13626 -0.00008 -0.00363 0.00554 0.00190 -3.13436 D30 0.01412 -0.00007 -0.00463 0.00828 0.00364 0.01776 D31 -0.00528 -0.00002 0.00196 0.00325 0.00522 -0.00006 D32 -3.13809 -0.00002 0.00097 0.00599 0.00696 -3.13113 D33 -0.00793 -0.00001 0.00291 -0.00072 0.00219 -0.00574 D34 3.13683 0.00002 0.00168 -0.00104 0.00064 3.13747 D35 3.14104 -0.00008 0.00204 0.00151 0.00354 -3.13860 D36 0.00262 -0.00005 0.00081 0.00118 0.00199 0.00460 D37 0.00245 0.00001 -0.00040 0.00209 0.00170 0.00414 D38 -3.13924 0.00003 -0.00104 0.00023 -0.00081 -3.14006 D39 3.14085 -0.00003 0.00084 0.00242 0.00326 -3.13907 D40 -0.00083 -0.00000 0.00019 0.00056 0.00075 -0.00009 D41 0.00155 -0.00000 -0.00130 -0.00079 -0.00210 -0.00054 D42 3.13824 0.00001 -0.00047 -0.00300 -0.00347 3.13477 D43 -3.13994 -0.00003 -0.00066 0.00107 0.00041 -3.13953 D44 -0.00326 -0.00001 0.00018 -0.00114 -0.00096 -0.00422 D45 -0.00009 0.00001 0.00050 -0.00190 -0.00140 -0.00149 D46 3.13281 0.00000 0.00148 -0.00460 -0.00312 3.12968 D47 -3.13680 -0.00000 -0.00033 0.00030 -0.00003 -3.13684 D48 -0.00390 -0.00001 0.00065 -0.00240 -0.00176 -0.00566 D49 -3.08227 -0.00007 0.00961 0.02181 0.03137 -3.05091 D50 0.06387 0.00030 0.01204 0.02551 0.03750 0.10137 D51 0.00703 0.00040 0.00208 0.00471 0.00679 0.01382 D52 -3.13001 0.00076 0.00451 0.00841 0.01293 -3.11709 D53 3.08693 0.00011 -0.00658 -0.01903 -0.02568 3.06125 D54 -0.05288 0.00020 -0.01054 -0.01921 -0.02980 -0.08268 D55 -0.00148 -0.00040 0.00193 -0.00188 0.00006 -0.00142 D56 -3.14129 -0.00031 -0.00203 -0.00206 -0.00406 3.13783 D57 -0.00740 -0.00013 -0.00362 -0.00419 -0.00782 -0.01522 D58 3.13680 0.00005 -0.00164 -0.00151 -0.00314 3.13366 D59 3.12970 -0.00049 -0.00604 -0.00785 -0.01390 3.11580 D60 -0.00928 -0.00031 -0.00405 -0.00517 -0.00923 -0.01851 D61 0.00213 -0.00015 0.00114 0.00078 0.00193 0.00407 D62 -3.13845 0.00008 0.00353 0.00225 0.00578 -3.13267 D63 3.14110 -0.00032 -0.00085 -0.00191 -0.00276 3.13834 D64 0.00052 -0.00009 0.00154 -0.00045 0.00109 0.00161 D65 0.00340 0.00014 0.00286 0.00204 0.00490 0.00830 D66 -3.13805 0.00019 0.00429 0.00170 0.00598 -3.13207 D67 -3.13920 -0.00009 0.00047 0.00058 0.00106 -3.13815 D68 0.00253 -0.00004 0.00190 0.00024 0.00213 0.00466 D69 -0.00371 0.00014 -0.00441 -0.00148 -0.00590 -0.00962 D70 3.13611 0.00005 -0.00048 -0.00130 -0.00181 3.13430 D71 3.13774 0.00009 -0.00583 -0.00114 -0.00698 3.13076 D72 -0.00562 -0.00000 -0.00191 -0.00097 -0.00289 -0.00851 D73 3.12969 0.00006 0.01667 0.00442 0.02110 -3.13239 D74 -0.00877 0.00000 0.01460 0.00749 0.02209 0.01333 D75 0.01344 -0.00004 -0.00412 -0.00027 -0.00439 0.00904 D76 -3.12502 -0.00009 -0.00619 0.00280 -0.00340 -3.12843 D77 -3.13610 -0.00001 -0.01340 -0.00291 -0.01632 3.13077 D78 -0.00352 0.00000 -0.01318 -0.00300 -0.01618 -0.01970 D79 -0.01799 0.00007 0.00585 0.00146 0.00732 -0.01068 D80 3.11459 0.00007 0.00607 0.00137 0.00745 3.12204 D81 -0.00209 -0.00002 -0.00005 -0.00026 -0.00031 -0.00240 D82 -3.14078 -0.00003 -0.00082 0.00045 -0.00038 -3.14116 D83 3.13640 0.00004 0.00201 -0.00330 -0.00129 3.13511 D84 -0.00229 0.00003 0.00124 -0.00259 -0.00136 -0.00365 D85 -0.00497 0.00005 0.00256 -0.00036 0.00219 -0.00277 D86 -3.13768 0.00000 -0.00025 0.00036 0.00012 -3.13757 D87 3.13371 0.00006 0.00334 -0.00107 0.00227 3.13598 D88 0.00100 0.00001 0.00053 -0.00034 0.00019 0.00119 D89 0.00048 -0.00002 -0.00085 0.00154 0.00069 0.00117 D90 -3.13306 -0.00003 -0.00204 0.00061 -0.00142 -3.13449 D91 3.13319 0.00003 0.00196 0.00081 0.00277 3.13596 D92 -0.00035 0.00002 0.00077 -0.00012 0.00065 0.00030 D93 0.01115 -0.00004 -0.00340 -0.00211 -0.00551 0.00564 D94 -3.12135 -0.00005 -0.00360 -0.00203 -0.00562 -3.12697 D95 -3.13848 -0.00003 -0.00221 -0.00119 -0.00340 3.14131 D96 0.01221 -0.00004 -0.00241 -0.00110 -0.00351 0.00869 D97 2.92735 0.00003 0.01245 -0.10902 -0.09643 2.83092 D98 -1.26401 0.00008 0.01430 -0.10691 -0.09246 -1.35647 D99 0.86434 0.00067 0.01379 -0.11272 -0.09877 0.76557 D100 -0.69140 -0.00009 0.07592 -0.08666 -0.01090 -0.70230 D101 1.40043 -0.00004 0.07776 -0.08454 -0.00693 1.39349 D102 -2.75441 0.00055 0.07725 -0.09035 -0.01324 -2.76765 Item Value Threshold Converged? Maximum Force 0.002305 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 1.043806 0.001800 NO RMS Displacement 0.208179 0.001200 NO Predicted change in Energy=-1.067139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.032427 -0.162108 0.023598 2 6 0 -0.109514 -0.061397 1.845835 3 6 0 1.039437 -0.246999 2.623270 4 6 0 0.972212 -0.173935 4.010283 5 6 0 -0.240930 0.092011 4.638767 6 6 0 -1.387719 0.279688 3.873905 7 6 0 -1.324019 0.202862 2.486132 8 1 0 -2.227292 0.340327 1.907386 9 1 0 -2.336723 0.480778 4.356337 10 1 0 -0.292643 0.150278 5.719516 11 1 0 1.869101 -0.323545 4.599465 12 1 0 1.981121 -0.456395 2.132898 13 6 0 0.534568 1.467505 -0.653432 14 6 0 0.423365 1.697164 -2.029434 15 6 0 0.895264 2.880615 -2.587524 16 6 0 1.466843 3.855412 -1.775811 17 6 0 1.569032 3.640041 -0.404798 18 6 0 1.110964 2.450926 0.152719 19 1 0 1.203338 2.294635 1.220286 20 1 0 2.005079 4.398899 0.233932 21 1 0 1.826966 4.780812 -2.209222 22 1 0 0.809902 3.043215 -3.655352 23 1 0 -0.041153 0.957508 -2.670899 24 6 0 -1.732230 -0.302900 -0.567985 25 6 0 -2.593103 0.787831 -0.725062 26 6 0 -3.900489 0.597482 -1.161433 27 6 0 -4.361231 -0.685473 -1.448504 28 6 0 -3.509778 -1.776300 -1.301010 29 6 0 -2.201731 -1.582515 -0.866080 30 1 0 -1.529551 -2.428027 -0.762352 31 1 0 -3.861532 -2.775575 -1.529386 32 1 0 -5.378470 -0.832272 -1.791874 33 1 0 -4.559111 1.449976 -1.280111 34 1 0 -2.245882 1.791824 -0.511115 35 6 0 1.160850 -1.351216 -0.371051 36 6 0 1.706270 -1.572379 -1.763403 37 1 0 2.626804 -2.161882 -1.715186 38 1 0 1.031597 -2.106804 -2.449972 39 1 0 1.964358 -0.630370 -2.258122 40 1 0 1.204324 -2.176450 0.330333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830529 0.000000 3 C 2.789189 1.399623 0.000000 4 C 4.095972 2.422319 1.390561 0.000000 5 C 4.630236 2.800228 2.411741 1.391918 0.000000 6 C 4.127574 2.421408 2.780751 2.407000 1.391173 7 C 2.834999 1.398154 2.409795 2.781671 2.412304 8 H 2.984531 2.156421 3.395432 3.863090 3.386404 9 H 4.979839 3.399564 3.864148 3.390789 2.150175 10 H 5.713732 3.883780 3.393965 2.150918 1.083553 11 H 4.933355 3.400899 2.144655 1.083480 2.150922 12 H 2.886721 2.146901 1.082164 2.149942 3.393765 13 C 1.834708 2.999786 3.732452 4.963476 5.522749 14 C 2.797261 4.288847 5.080057 6.346686 6.890771 15 C 4.101294 5.414765 6.079073 7.270987 7.828572 16 C 4.629892 5.562609 6.030288 7.068181 7.630629 17 C 4.123229 4.645805 4.955679 5.864772 6.426666 18 C 2.829817 3.266186 3.658899 4.667970 5.245639 19 H 2.972993 2.768714 2.907771 3.732471 4.315493 20 H 4.973770 5.192685 5.312793 6.019838 6.557165 21 H 5.712996 6.606090 7.017982 7.997647 8.553129 22 H 4.940975 6.383337 7.092199 8.314947 8.866018 23 H 2.918779 4.630737 5.535950 6.851661 7.363438 24 C 1.866495 2.918571 4.227218 5.318944 5.430487 25 C 2.890723 3.674086 5.047529 6.004993 5.898096 26 C 4.177212 4.883572 6.280127 7.147373 6.876787 27 C 4.663177 5.414724 6.777819 7.648898 7.391632 28 C 4.111863 4.940174 6.199524 7.132015 7.032560 29 C 2.792945 3.747754 4.946144 5.986395 6.078826 30 H 2.862146 3.797379 4.776926 5.841044 6.097805 31 H 4.940130 5.730316 6.903460 7.798817 7.705707 32 H 5.746552 6.448959 7.811887 8.627259 8.282618 33 H 5.037925 5.643997 7.032770 7.824378 7.451434 34 H 3.048681 3.681535 4.977398 5.887560 5.781909 35 C 1.686139 2.862174 3.193743 4.540667 5.398719 36 C 2.825595 4.313553 4.630788 5.985811 6.895619 37 H 3.708538 4.957857 5.000871 6.282563 7.326435 38 H 3.301322 4.892830 5.403399 6.743470 7.530228 39 H 3.026198 4.633264 4.983016 6.362828 7.276827 40 H 2.350532 2.914853 3.001255 4.195947 5.079103 6 7 8 9 10 6 C 0.000000 7 C 1.391358 0.000000 8 H 2.139102 1.081547 0.000000 9 H 1.083414 2.144871 2.455415 0.000000 10 H 2.149934 3.394300 4.279172 2.479062 0.000000 11 H 3.390753 3.865139 4.946559 4.288939 2.480355 12 H 3.862901 3.388708 4.289097 4.946286 4.289741 13 C 5.059929 3.861415 3.931436 5.857962 6.560017 14 C 6.335510 5.067211 4.936147 7.062277 7.934214 15 C 7.329864 6.151224 6.033874 8.026342 8.824555 16 C 7.270050 6.268508 6.290342 7.966085 8.544222 17 C 6.192064 5.342417 5.535918 6.921291 7.290507 18 C 4.980454 4.053116 4.321740 5.782597 6.184846 19 H 4.220816 3.516449 4.007574 5.065266 5.203777 20 H 6.459751 5.810510 6.097985 7.155217 7.309031 21 H 8.221847 7.275485 7.287070 8.884434 9.423347 22 H 8.316029 7.095001 6.890153 8.980784 9.872833 23 H 6.716186 5.367514 5.110852 7.408033 8.432907 24 C 4.493160 3.122508 2.605050 5.022799 6.466099 25 C 4.781386 3.502074 2.695155 5.097119 6.872493 26 C 5.636456 4.483152 3.504764 5.736268 7.782288 27 C 6.172629 5.049272 4.107062 6.257392 8.284467 28 C 5.959024 4.799694 4.051998 6.202905 7.959236 29 C 5.157313 3.898112 3.374921 5.616854 7.072288 30 H 5.370914 4.185268 3.908725 5.942529 7.084646 31 H 6.682061 5.606643 4.918434 6.897146 8.593263 32 H 7.018803 5.984263 4.998944 6.984041 9.124254 33 H 6.163699 5.119150 4.102297 6.135789 8.299804 34 H 4.717139 3.515411 2.820698 5.041743 6.732798 35 C 5.212936 4.093070 4.419513 6.159335 6.439109 36 C 6.691948 5.512956 5.710170 7.616591 7.934562 37 H 7.301753 6.233144 6.553344 8.275484 8.315289 38 H 7.179127 5.937054 5.966186 8.022905 8.578377 39 H 7.047438 5.832293 5.988626 7.967748 8.327435 40 H 5.030726 4.086700 4.538419 5.984027 6.057876 11 12 13 14 15 11 H 0.000000 12 H 2.472680 0.000000 13 C 5.708044 3.682057 0.000000 14 C 7.079246 4.938566 1.399462 0.000000 15 C 7.928922 5.881931 2.422332 1.390938 0.000000 16 C 7.633455 5.842446 2.798388 2.410645 1.391334 17 C 6.390830 4.836374 2.419059 2.779706 2.407277 18 C 5.295848 3.623644 1.396147 2.408888 2.782102 19 H 4.326310 3.000995 2.154580 3.394998 3.864932 20 H 6.432562 5.213495 3.397483 3.863162 3.390795 21 H 8.509668 6.804859 3.881853 3.392832 2.149867 22 H 8.977693 6.864609 3.401499 2.145897 1.083504 23 H 7.625507 5.400480 2.159103 1.083672 2.140601 24 C 6.298614 4.594268 2.877500 3.283700 4.595327 25 C 7.035410 5.535300 3.201470 3.409891 4.474060 26 C 8.205145 6.823240 4.548047 4.545156 5.499607 27 C 8.690567 7.287273 5.407061 5.376505 6.453301 28 C 8.115321 6.609376 5.224784 5.297658 6.538072 29 C 6.930286 5.268612 4.103069 4.358993 5.698621 30 H 6.687956 4.959297 4.409945 4.736726 6.114954 31 H 8.741591 7.275130 6.172254 6.214160 7.465872 32 H 9.676533 8.349173 6.445854 6.333701 7.333370 33 H 8.890259 7.619548 5.132114 5.044567 5.788460 34 H 6.893902 5.469263 2.802916 3.072318 3.919661 35 C 5.124817 2.782680 2.901234 3.547780 4.784525 36 C 6.486307 4.062281 3.441776 3.522291 4.600659 37 H 6.620303 4.258327 4.321715 4.454899 5.402405 38 H 7.319561 4.962675 4.031164 3.875173 4.991178 39 H 6.865108 4.394498 3.003400 2.800780 3.684899 40 H 4.701135 2.609836 3.833376 4.602530 5.846650 16 17 18 19 20 16 C 0.000000 17 C 1.391583 0.000000 18 C 2.412149 1.390916 0.000000 19 H 3.388519 2.141203 1.082894 0.000000 20 H 2.150382 1.083503 2.144910 2.458375 0.000000 21 H 1.083466 2.150310 3.394082 4.281532 2.479230 22 H 2.150328 3.390955 3.865598 4.948435 4.288689 23 H 3.387195 3.863146 3.395658 4.298603 4.946543 24 C 5.383723 5.145070 4.023273 4.308441 6.059494 25 C 5.195892 5.055792 4.154094 4.524135 5.924758 26 C 6.308710 6.304389 5.502446 5.882344 7.160555 27 C 7.395487 7.414002 6.507368 6.853315 8.319335 28 C 7.530497 7.478921 6.429154 6.718848 8.420379 29 C 6.622470 6.458059 5.317946 5.565943 7.394903 30 H 7.034706 6.822793 5.622620 5.805435 7.751974 31 H 8.510129 8.480321 7.407530 7.675978 9.433954 32 H 8.296563 8.378146 7.528186 7.884850 9.272854 33 H 6.507224 6.566330 5.933351 6.338080 7.353710 34 H 4.431950 4.240375 3.484753 3.892003 5.042083 35 C 5.401478 5.008034 3.838373 3.978239 5.843163 36 C 5.433084 5.388318 4.495875 4.910106 6.303555 37 H 6.128377 6.041383 5.202387 5.523024 6.872369 38 H 6.015975 6.123545 5.249114 5.733494 7.104589 39 H 4.538985 4.671992 4.004350 4.608050 5.612980 40 H 6.394382 5.874096 4.631724 4.558796 6.624630 21 22 23 24 25 21 H 0.000000 22 H 2.478902 0.000000 23 H 4.280266 2.458377 0.000000 24 C 6.419164 5.214476 2.978358 0.000000 25 C 6.138700 5.025316 3.213646 1.398381 0.000000 26 C 7.169509 5.864216 4.159637 2.421615 1.391370 27 C 8.291728 6.746400 4.780869 2.798808 2.412524 28 C 8.503024 6.886966 4.624031 2.422377 2.783303 29 C 7.650253 6.184444 3.791726 1.395244 2.406573 30 H 8.082512 6.616417 4.161697 2.143600 3.387370 31 H 9.482625 7.758888 5.462074 3.401814 3.867003 32 H 9.143260 7.535774 5.697626 3.882423 3.394273 33 H 7.262210 6.083295 4.752763 3.401611 2.147488 34 H 5.329701 4.559608 3.197121 2.157531 1.083669 35 C 6.436175 5.497347 3.473373 3.083449 4.335090 36 C 6.369958 5.068201 3.205833 3.855371 5.013317 37 H 7.006055 5.844519 4.214495 4.875762 6.076888 38 H 6.937566 5.293844 3.254168 3.799300 4.949007 39 H 5.413147 4.096370 2.591103 4.077813 5.013184 40 H 7.432396 6.579221 4.514454 3.597292 4.931659 26 27 28 29 30 26 C 0.000000 27 C 1.393079 0.000000 28 C 2.409768 1.391629 0.000000 29 C 2.779460 2.409843 1.392014 0.000000 30 H 3.864495 3.394954 2.153184 1.085116 0.000000 31 H 3.393291 2.150527 1.083714 2.149024 2.479368 32 H 2.150832 1.083618 2.150383 3.392879 4.291914 33 H 1.083796 2.151199 3.392698 3.863245 4.948254 34 H 2.141749 3.389750 3.866895 3.393245 4.287586 35 C 5.480810 5.665465 4.781243 3.406685 2.924191 36 C 6.042054 6.140060 5.240473 4.009709 3.493533 37 H 7.108184 7.147274 6.162617 4.936739 4.272471 38 H 5.770526 5.666191 4.696109 3.638407 3.083946 39 H 6.091533 6.377428 5.674098 4.494514 4.204318 40 H 5.998264 6.030147 5.004413 3.658603 2.954881 31 32 33 34 35 31 H 0.000000 32 H 2.479199 0.000000 33 H 4.289993 2.478287 0.000000 34 H 4.950589 4.282444 2.461553 0.000000 35 C 5.347416 6.711985 6.433586 4.637255 0.000000 36 C 5.701128 7.123350 6.973035 5.339063 1.511635 37 H 6.519942 8.115303 8.054327 6.389416 2.147766 38 H 5.023689 6.568598 6.728691 5.449801 2.215746 39 H 6.250916 7.360385 6.916646 5.161896 2.174002 40 H 5.429585 7.045832 6.997262 5.325331 1.083900 36 37 38 39 40 36 C 0.000000 37 H 1.094175 0.000000 38 H 1.100986 1.757164 0.000000 39 H 1.094869 1.754748 1.756902 0.000000 40 H 2.236197 2.491547 2.786535 3.109359 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 -0.049053 0.069144 0.758188 2 6 0 -1.771282 0.202390 0.152371 3 6 0 -2.622320 1.145045 0.740655 4 6 0 -3.936045 1.278583 0.304815 5 6 0 -4.415160 0.477978 -0.728101 6 6 0 -3.575785 -0.460391 -1.319941 7 6 0 -2.262159 -0.598986 -0.882845 8 1 0 -1.626592 -1.341127 -1.346553 9 1 0 -3.943545 -1.091432 -2.120144 10 1 0 -5.438481 0.583310 -1.068404 11 1 0 -4.584581 2.009965 0.772158 12 1 0 -2.248768 1.764631 1.545423 13 6 0 1.010727 1.295362 -0.101701 14 6 0 2.402106 1.177686 -0.008376 15 6 0 3.230768 2.150480 -0.557648 16 6 0 2.680108 3.242014 -1.221830 17 6 0 1.297729 3.359348 -1.330294 18 6 0 0.467483 2.394973 -0.768761 19 1 0 -0.606509 2.503188 -0.855305 20 1 0 0.862885 4.202383 -1.853917 21 1 0 3.325613 3.995605 -1.656943 22 1 0 4.306355 2.051497 -0.472230 23 1 0 2.845975 0.320970 0.484945 24 6 0 0.565102 -1.543534 0.046931 25 6 0 1.044492 -1.689589 -1.258566 26 6 0 1.474913 -2.930659 -1.717253 27 6 0 1.433597 -4.039404 -0.874849 28 6 0 0.963847 -3.902299 0.427905 29 6 0 0.535693 -2.658977 0.884564 30 1 0 0.181229 -2.543664 1.903649 31 1 0 0.935945 -4.760467 1.089121 32 1 0 1.772542 -5.004754 -1.231840 33 1 0 1.844999 -3.032503 -2.730801 34 1 0 1.087752 -0.834216 -1.922497 35 6 0 -0.035312 0.325579 2.424656 36 6 0 1.222326 0.510486 3.242700 37 1 0 0.977542 0.965357 4.207269 38 1 0 1.773600 -0.415593 3.467744 39 1 0 1.935992 1.181268 2.753344 40 1 0 -0.931120 -0.008090 2.935570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2990002 0.2858066 0.2000598 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 1714.0962669623 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.25D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.94D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998398 0.019613 -0.004839 0.052849 Ang= 6.49 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. Inv3: Mode=1 IEnd= 26946027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2686 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2179 599. Error on total polarization charges = 0.01950 SCF Done: E(RB3LYP) = -1115.11709906 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000620398 -0.001340409 -0.000143016 2 6 0.000209711 -0.000191129 0.000035461 3 6 0.000078021 -0.000214336 0.000093796 4 6 -0.000065088 -0.000033818 -0.000043112 5 6 0.000026334 -0.000038764 0.000079490 6 6 0.000025445 0.000015952 -0.000018083 7 6 0.000178259 0.000154669 -0.000180404 8 1 0.000019095 -0.000017370 0.000095110 9 1 -0.000008234 0.000029990 -0.000025509 10 1 -0.000004226 0.000021736 0.000005871 11 1 0.000009892 -0.000014640 0.000001333 12 1 -0.000026134 0.000142461 0.000060370 13 6 -0.001093724 -0.000466646 -0.001123948 14 6 -0.000331604 0.000291075 -0.000046575 15 6 0.000013634 0.000170571 -0.000172706 16 6 0.000147439 0.000341858 -0.000231097 17 6 0.000084641 0.000304033 0.000220037 18 6 0.000228345 -0.000184983 0.000606074 19 1 0.000037847 -0.000070400 -0.000023734 20 1 0.000020403 0.000010130 0.000017095 21 1 0.000017169 0.000016811 -0.000000664 22 1 -0.000020183 -0.000030490 -0.000035092 23 1 0.000074910 0.000374612 0.000127535 24 6 0.000025433 0.000304356 0.000260405 25 6 0.000047583 -0.000012244 -0.000332847 26 6 -0.000040815 0.000002761 -0.000033625 27 6 -0.000039263 0.000017216 -0.000044289 28 6 -0.000012545 -0.000016508 0.000035961 29 6 0.000031043 -0.000060764 -0.000098648 30 1 -0.000032817 -0.000017682 0.000055874 31 1 0.000001519 -0.000002970 -0.000012142 32 1 -0.000011074 0.000011490 -0.000005600 33 1 -0.000013850 0.000000350 0.000016864 34 1 -0.000049718 -0.000007411 0.000032358 35 6 0.000414107 0.001585162 0.000877106 36 6 -0.000555778 -0.000455528 -0.000618282 37 1 0.000323628 0.000278318 -0.000013471 38 1 -0.000042385 -0.000217689 0.000107023 39 1 0.000394299 -0.000256633 0.000192060 40 1 -0.000681715 -0.000423137 0.000283022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585162 RMS 0.000319766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002075440 RMS 0.000318244 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= -1.07D-03 DEPred=-1.07D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.27D-01 DXNew= 5.6935D-01 2.4811D+00 Trust test= 1.01D+00 RLast= 8.27D-01 DXMaxT set to 5.69D-01 ITU= 1 -1 1 -1 1 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00334 0.00483 0.00663 0.00969 Eigenvalues --- 0.01104 0.01669 0.01745 0.01880 0.02120 Eigenvalues --- 0.02127 0.02159 0.02167 0.02176 0.02186 Eigenvalues --- 0.02197 0.02201 0.02206 0.02211 0.02214 Eigenvalues --- 0.02219 0.02224 0.02225 0.02233 0.02256 Eigenvalues --- 0.02275 0.02323 0.02362 0.02372 0.02382 Eigenvalues --- 0.02389 0.02405 0.02464 0.05967 0.06416 Eigenvalues --- 0.06446 0.07048 0.07925 0.13807 0.15163 Eigenvalues --- 0.15889 0.15970 0.15981 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16014 0.16041 Eigenvalues --- 0.16047 0.16247 0.16350 0.19070 0.20545 Eigenvalues --- 0.21955 0.21996 0.22002 0.22006 0.22036 Eigenvalues --- 0.22100 0.22762 0.23517 0.23701 0.23839 Eigenvalues --- 0.24885 0.25091 0.25462 0.25558 0.26292 Eigenvalues --- 0.30924 0.33167 0.34738 0.34915 0.35044 Eigenvalues --- 0.35565 0.35605 0.35639 0.35645 0.35669 Eigenvalues --- 0.35673 0.35674 0.35685 0.35751 0.35782 Eigenvalues --- 0.35788 0.35804 0.35813 0.35876 0.36066 Eigenvalues --- 0.38737 0.42250 0.42285 0.42522 0.42615 Eigenvalues --- 0.43796 0.44572 0.46076 0.46160 0.46470 Eigenvalues --- 0.46571 0.47173 0.47342 0.47561 0.47744 Eigenvalues --- 0.48019 0.49221 0.49430 0.55737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.44371772D-04. 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: 2.19747 -0.38046 -1.97976 0.69679 -0.56601 RFO-DIIS coefs: -0.04553 0.82875 0.24874 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05219593 RMS(Int)= 0.00081660 Iteration 2 RMS(Cart)= 0.00124803 RMS(Int)= 0.00015266 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00015266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45920 0.00006 0.00165 0.00006 0.00171 3.46091 R2 3.46710 0.00069 0.00413 0.00182 0.00595 3.47304 R3 3.52716 0.00012 0.00254 -0.00095 0.00160 3.52876 R4 3.18634 -0.00065 0.00668 -0.00419 0.00249 3.18883 R5 2.64490 0.00014 0.00076 -0.00004 0.00071 2.64562 R6 2.64213 -0.00017 -0.00101 0.00022 -0.00079 2.64134 R7 2.62778 -0.00002 -0.00018 0.00003 -0.00016 2.62762 R8 2.04499 -0.00008 -0.00015 -0.00047 -0.00062 2.04438 R9 2.63034 -0.00004 0.00006 -0.00003 0.00004 2.63038 R10 2.04748 0.00001 -0.00006 0.00009 0.00003 2.04751 R11 2.62894 0.00001 -0.00016 -0.00006 -0.00023 2.62871 R12 2.04762 0.00001 0.00001 -0.00000 0.00001 2.04762 R13 2.62928 0.00001 0.00009 0.00012 0.00022 2.62950 R14 2.04735 -0.00000 0.00003 0.00001 0.00004 2.04739 R15 2.04383 -0.00007 -0.00041 0.00020 -0.00021 2.04362 R16 2.64460 0.00029 -0.00038 0.00005 -0.00035 2.64425 R17 2.63834 0.00059 0.00013 0.00124 0.00133 2.63967 R18 2.62849 0.00047 0.00032 0.00063 0.00095 2.62945 R19 2.04784 -0.00036 -0.00133 -0.00059 -0.00192 2.04592 R20 2.62924 0.00026 -0.00076 0.00065 -0.00008 2.62916 R21 2.04753 0.00003 0.00000 0.00007 0.00007 2.04760 R22 2.62971 0.00026 -0.00017 0.00048 0.00035 2.63006 R23 2.04745 0.00002 0.00008 -0.00007 0.00001 2.04746 R24 2.62845 0.00039 -0.00092 0.00099 0.00006 2.62851 R25 2.04752 0.00002 0.00008 -0.00003 0.00005 2.04757 R26 2.04637 -0.00001 0.00023 -0.00006 0.00017 2.04654 R27 2.64256 0.00009 -0.00066 0.00077 0.00009 2.64264 R28 2.63663 0.00012 0.00061 0.00073 0.00134 2.63797 R29 2.62931 0.00006 0.00002 0.00036 0.00038 2.62968 R30 2.04784 -0.00002 -0.00015 -0.00054 -0.00069 2.04715 R31 2.63254 -0.00003 -0.00007 -0.00042 -0.00048 2.63206 R32 2.04808 0.00001 0.00003 -0.00003 0.00000 2.04808 R33 2.62980 0.00003 -0.00004 0.00009 0.00007 2.62987 R34 2.04774 0.00001 -0.00002 0.00001 -0.00001 2.04773 R35 2.63053 0.00006 0.00027 -0.00038 -0.00011 2.63041 R36 2.04792 0.00000 -0.00015 0.00009 -0.00006 2.04787 R37 2.05057 -0.00000 0.00022 -0.00021 0.00001 2.05058 R38 2.85658 0.00045 0.00335 0.00067 0.00402 2.86060 R39 2.04827 0.00048 0.00134 0.00141 0.00275 2.05103 R40 2.06769 0.00012 0.00040 0.00047 0.00087 2.06856 R41 2.08056 0.00007 -0.00074 -0.00013 -0.00088 2.07969 R42 2.06900 -0.00022 -0.00280 0.00131 -0.00149 2.06751 A1 1.91739 -0.00033 -0.00442 -0.00276 -0.00729 1.91010 A2 1.81971 0.00073 0.00325 -0.00210 0.00124 1.82095 A3 1.90042 -0.00109 -0.01334 0.00034 -0.01310 1.88732 A4 1.78114 -0.00083 -0.00140 0.00282 0.00132 1.78246 A5 1.93570 0.00127 0.00591 0.00579 0.01168 1.94738 A6 2.10057 0.00021 0.00974 -0.00459 0.00518 2.10575 A7 2.07373 0.00010 -0.00319 0.00367 0.00048 2.07420 A8 2.13369 -0.00003 0.00339 -0.00317 0.00022 2.13392 A9 2.07574 -0.00007 -0.00021 -0.00051 -0.00071 2.07503 A10 2.10295 0.00003 0.00048 -0.00025 0.00024 2.10319 A11 2.08093 0.00002 -0.00075 0.00092 0.00017 2.08109 A12 2.09927 -0.00005 0.00026 -0.00065 -0.00039 2.09888 A13 2.09734 0.00002 -0.00036 0.00068 0.00032 2.09766 A14 2.08878 -0.00002 0.00006 -0.00037 -0.00030 2.08847 A15 2.09707 -0.00000 0.00030 -0.00032 -0.00002 2.09705 A16 2.08977 -0.00007 -0.00039 -0.00027 -0.00065 2.08911 A17 2.09697 0.00004 0.00071 -0.00010 0.00061 2.09758 A18 2.09645 0.00003 -0.00033 0.00037 0.00004 2.09649 A19 2.09808 0.00005 0.00078 -0.00045 0.00033 2.09842 A20 2.09704 0.00000 -0.00022 0.00026 0.00004 2.09708 A21 2.08805 -0.00005 -0.00057 0.00020 -0.00037 2.08767 A22 2.10248 0.00004 -0.00033 0.00079 0.00046 2.10294 A23 2.09952 0.00005 0.00093 -0.00031 0.00061 2.10013 A24 2.08114 -0.00009 -0.00061 -0.00048 -0.00109 2.08005 A25 2.07926 0.00208 0.01008 0.00678 0.01713 2.09640 A26 2.12417 -0.00170 -0.00907 -0.00605 -0.01484 2.10933 A27 2.07710 -0.00037 -0.00110 -0.00115 -0.00212 2.07497 A28 2.10270 0.00011 0.00008 0.00061 0.00061 2.10331 A29 2.09910 0.00008 0.00095 0.00003 0.00101 2.10011 A30 2.08134 -0.00019 -0.00107 -0.00057 -0.00161 2.07974 A31 2.09602 0.00016 0.00066 0.00034 0.00100 2.09701 A32 2.09022 -0.00012 -0.00075 -0.00032 -0.00107 2.08915 A33 2.09693 -0.00004 0.00007 0.00001 0.00008 2.09701 A34 2.09038 -0.00014 -0.00073 -0.00027 -0.00097 2.08941 A35 2.09622 0.00008 0.00096 -0.00013 0.00082 2.09704 A36 2.09658 0.00006 -0.00023 0.00041 0.00016 2.09674 A37 2.09790 -0.00003 0.00009 -0.00047 -0.00038 2.09752 A38 2.09665 0.00002 0.00003 0.00026 0.00029 2.09693 A39 2.08864 0.00001 -0.00012 0.00021 0.00010 2.08873 A40 2.10216 0.00026 0.00097 0.00099 0.00190 2.10405 A41 2.09762 -0.00018 -0.00040 -0.00066 -0.00102 2.09660 A42 2.08340 -0.00008 -0.00057 -0.00034 -0.00087 2.08253 A43 2.16373 0.00016 0.00191 0.00162 0.00364 2.16737 A44 2.04321 -0.00004 -0.00266 -0.00011 -0.00265 2.04056 A45 2.07624 -0.00012 0.00040 -0.00151 -0.00105 2.07519 A46 2.10248 0.00007 -0.00073 0.00093 0.00018 2.10266 A47 2.09811 -0.00000 0.00093 -0.00003 0.00092 2.09903 A48 2.08259 -0.00007 -0.00021 -0.00090 -0.00109 2.08149 A49 2.09601 0.00001 0.00071 -0.00009 0.00062 2.09662 A50 2.09180 -0.00000 -0.00031 -0.00006 -0.00037 2.09143 A51 2.09538 -0.00001 -0.00039 0.00014 -0.00025 2.09513 A52 2.09173 -0.00003 -0.00001 -0.00036 -0.00035 2.09137 A53 2.09501 -0.00000 -0.00058 0.00047 -0.00011 2.09491 A54 2.09642 0.00003 0.00057 -0.00010 0.00047 2.09689 A55 2.09316 0.00004 -0.00048 0.00046 -0.00002 2.09314 A56 2.09653 -0.00002 0.00036 -0.00028 0.00008 2.09661 A57 2.09348 -0.00001 0.00012 -0.00019 -0.00007 2.09342 A58 2.10672 0.00003 0.00005 0.00061 0.00063 2.10734 A59 2.07801 0.00001 0.00159 0.00019 0.00179 2.07980 A60 2.09842 -0.00003 -0.00162 -0.00080 -0.00241 2.09601 A61 2.16547 0.00137 0.00006 0.00256 0.00338 2.16885 A62 1.99579 -0.00103 -0.00992 -0.00847 -0.01785 1.97793 A63 2.06028 -0.00036 -0.01772 0.00267 -0.01390 2.04637 A64 1.91962 -0.00003 0.00109 -0.00099 0.00010 1.91972 A65 2.00899 -0.00007 -0.00159 -0.00028 -0.00184 2.00714 A66 1.95559 0.00013 0.00036 0.00044 0.00084 1.95643 A67 1.85616 0.00010 0.00083 0.00095 0.00178 1.85794 A68 1.85995 -0.00037 -0.00555 -0.00060 -0.00615 1.85380 A69 1.85492 0.00022 0.00443 0.00050 0.00499 1.85991 D1 -1.49105 -0.00056 -0.00645 -0.00679 -0.01312 -1.50417 D2 1.64325 -0.00058 -0.00735 -0.00803 -0.01526 1.62800 D3 2.89470 0.00017 -0.00442 -0.00793 -0.01234 2.88236 D4 -0.25419 0.00015 -0.00532 -0.00917 -0.01448 -0.26866 D5 0.63195 0.00011 -0.01018 -0.00116 -0.01148 0.62048 D6 -2.51693 0.00009 -0.01108 -0.00240 -0.01361 -2.53054 D7 -2.90269 -0.00001 -0.01124 0.00015 -0.01104 -2.91373 D8 0.31792 -0.00010 -0.02000 0.00635 -0.01353 0.30439 D9 -0.97971 0.00031 -0.00979 -0.00189 -0.01167 -0.99138 D10 2.24090 0.00022 -0.01855 0.00431 -0.01416 2.22674 D11 1.27872 0.00075 0.00501 -0.00219 0.00265 1.28136 D12 -1.78386 0.00066 -0.00375 0.00400 0.00016 -1.78370 D13 1.42535 0.00024 0.05522 -0.00267 0.05253 1.47787 D14 -1.71609 0.00015 0.03724 0.00292 0.04017 -1.67591 D15 -0.57083 0.00065 0.05949 0.00001 0.05954 -0.51129 D16 2.57092 0.00056 0.04152 0.00560 0.04719 2.61811 D17 -2.72148 -0.00046 0.04666 -0.00709 0.03950 -2.68198 D18 0.42027 -0.00055 0.02868 -0.00150 0.02714 0.44742 D19 -2.96539 0.00006 -0.06261 -0.00685 -0.07006 -3.03544 D20 0.55497 0.00026 0.00606 0.00233 0.00878 0.56375 D21 -0.85356 -0.00026 -0.07350 -0.00641 -0.08038 -0.93394 D22 2.66679 -0.00006 -0.00483 0.00276 -0.00154 2.66525 D23 1.22101 -0.00014 -0.06274 -0.00090 -0.06407 1.15694 D24 -1.54182 0.00006 0.00593 0.00828 0.01477 -1.52706 D25 3.13822 0.00002 0.00133 0.00016 0.00150 3.13972 D26 -0.01201 0.00005 0.00101 0.00212 0.00313 -0.00889 D27 0.00367 0.00004 0.00219 0.00137 0.00356 0.00724 D28 3.13663 0.00007 0.00187 0.00332 0.00519 -3.14137 D29 -3.13436 0.00001 0.00050 -0.00009 0.00041 -3.13395 D30 0.01776 0.00001 0.00120 0.00030 0.00150 0.01927 D31 -0.00006 -0.00001 -0.00041 -0.00131 -0.00172 -0.00179 D32 -3.13113 -0.00001 0.00029 -0.00092 -0.00063 -3.13176 D33 -0.00574 -0.00003 -0.00255 -0.00004 -0.00259 -0.00833 D34 3.13747 -0.00001 -0.00089 -0.00033 -0.00122 3.13625 D35 -3.13860 -0.00007 -0.00222 -0.00202 -0.00424 3.14034 D36 0.00460 -0.00004 -0.00055 -0.00231 -0.00286 0.00174 D37 0.00414 0.00000 0.00111 -0.00137 -0.00027 0.00387 D38 -3.14006 0.00003 0.00185 -0.00017 0.00167 -3.13838 D39 -3.13907 -0.00003 -0.00057 -0.00108 -0.00165 -3.14073 D40 -0.00009 0.00000 0.00017 0.00012 0.00029 0.00020 D41 -0.00054 0.00002 0.00067 0.00144 0.00211 0.00156 D42 3.13477 0.00002 -0.00000 0.00178 0.00178 3.13655 D43 -3.13953 -0.00000 -0.00007 0.00024 0.00016 -3.13937 D44 -0.00422 -0.00000 -0.00074 0.00058 -0.00017 -0.00438 D45 -0.00149 -0.00002 -0.00101 -0.00008 -0.00110 -0.00259 D46 3.12968 -0.00002 -0.00170 -0.00047 -0.00217 3.12752 D47 -3.13684 -0.00002 -0.00034 -0.00042 -0.00077 -3.13761 D48 -0.00566 -0.00002 -0.00103 -0.00081 -0.00184 -0.00750 D49 -3.05091 0.00001 -0.00421 -0.00178 -0.00595 -3.05686 D50 0.10137 0.00005 0.00092 -0.00885 -0.00789 0.09348 D51 0.01382 0.00003 0.00392 -0.00805 -0.00411 0.00971 D52 -3.11709 0.00008 0.00906 -0.01511 -0.00606 -3.12315 D53 3.06125 0.00015 0.00430 0.00260 0.00699 3.06824 D54 -0.08268 0.00017 0.00644 0.00184 0.00836 -0.07433 D55 -0.00142 -0.00005 -0.00474 0.00844 0.00367 0.00225 D56 3.13783 -0.00003 -0.00260 0.00768 0.00504 -3.14032 D57 -0.01522 0.00001 -0.00099 0.00328 0.00228 -0.01294 D58 3.13366 0.00000 0.00152 -0.00152 -0.00001 3.13365 D59 3.11580 -0.00003 -0.00607 0.01027 0.00422 3.12002 D60 -0.01851 -0.00004 -0.00356 0.00548 0.00193 -0.01658 D61 0.00407 -0.00003 -0.00116 0.00119 0.00002 0.00408 D62 -3.13267 -0.00002 -0.00079 -0.00187 -0.00267 -3.13534 D63 3.13834 -0.00003 -0.00369 0.00600 0.00231 3.14065 D64 0.00161 -0.00001 -0.00332 0.00294 -0.00038 0.00123 D65 0.00830 0.00002 0.00035 -0.00081 -0.00046 0.00784 D66 -3.13207 0.00001 -0.00064 -0.00261 -0.00324 -3.13531 D67 -3.13815 -0.00000 -0.00002 0.00226 0.00223 -3.13592 D68 0.00466 -0.00000 -0.00101 0.00045 -0.00055 0.00411 D69 -0.00962 0.00003 0.00264 -0.00408 -0.00142 -0.01104 D70 3.13430 0.00001 0.00052 -0.00332 -0.00278 3.13152 D71 3.13076 0.00003 0.00363 -0.00228 0.00135 3.13211 D72 -0.00851 0.00001 0.00150 -0.00152 -0.00001 -0.00852 D73 -3.13239 -0.00007 -0.01330 0.00038 -0.01293 3.13786 D74 0.01333 -0.00009 -0.01430 0.00048 -0.01384 -0.00051 D75 0.00904 0.00003 0.00494 -0.00530 -0.00035 0.00869 D76 -3.12843 0.00001 0.00393 -0.00521 -0.00126 -3.12968 D77 3.13077 0.00006 0.01251 -0.00157 0.01095 -3.14147 D78 -0.01970 0.00009 0.01478 -0.00220 0.01259 -0.00711 D79 -0.01068 -0.00003 -0.00443 0.00372 -0.00072 -0.01140 D80 3.12204 -0.00000 -0.00216 0.00310 0.00092 3.12296 D81 -0.00240 -0.00002 -0.00191 0.00225 0.00035 -0.00205 D82 -3.14116 -0.00002 -0.00212 0.00166 -0.00046 3.14157 D83 3.13511 0.00000 -0.00092 0.00216 0.00124 3.13635 D84 -0.00365 -0.00000 -0.00112 0.00157 0.00044 -0.00321 D85 -0.00277 0.00001 -0.00173 0.00245 0.00072 -0.00205 D86 -3.13757 0.00000 -0.00015 -0.00034 -0.00050 -3.13806 D87 3.13598 0.00001 -0.00152 0.00304 0.00153 3.13751 D88 0.00119 0.00001 0.00006 0.00025 0.00031 0.00149 D89 0.00117 -0.00001 0.00224 -0.00402 -0.00179 -0.00062 D90 -3.13449 0.00000 0.00139 -0.00172 -0.00033 -3.13481 D91 3.13596 -0.00000 0.00066 -0.00123 -0.00057 3.13539 D92 0.00030 0.00001 -0.00019 0.00108 0.00089 0.00119 D93 0.00564 0.00002 0.00088 0.00092 0.00180 0.00744 D94 -3.12697 -0.00001 -0.00143 0.00155 0.00012 -3.12685 D95 3.14131 0.00001 0.00173 -0.00138 0.00035 -3.14153 D96 0.00869 -0.00002 -0.00058 -0.00075 -0.00133 0.00736 D97 2.83092 -0.00004 -0.00532 0.00738 0.00169 2.83262 D98 -1.35647 0.00001 -0.00452 0.00768 0.00282 -1.35365 D99 0.76557 0.00036 0.00068 0.00850 0.00878 0.77435 D100 -0.70230 -0.00037 -0.07660 -0.00431 -0.08053 -0.78283 D101 1.39349 -0.00031 -0.07580 -0.00401 -0.07941 1.31408 D102 -2.76765 0.00004 -0.07060 -0.00319 -0.07345 -2.84110 Item Value Threshold Converged? Maximum Force 0.002075 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.225466 0.001800 NO RMS Displacement 0.052310 0.001200 NO Predicted change in Energy=-5.640083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.038109 -0.156783 0.009871 2 6 0 -0.095626 -0.055820 1.833624 3 6 0 1.054722 -0.252019 2.607061 4 6 0 0.993086 -0.180869 3.994350 5 6 0 -0.214793 0.096735 4.627953 6 6 0 -1.361757 0.298251 3.867102 7 6 0 -1.304122 0.221208 2.478961 8 1 0 -2.208736 0.367774 1.904772 9 1 0 -2.306764 0.510150 4.352789 10 1 0 -0.262134 0.155105 5.708899 11 1 0 1.890816 -0.339885 4.579804 12 1 0 1.993141 -0.466561 2.113387 13 6 0 0.531279 1.482465 -0.658980 14 6 0 0.435946 1.738304 -2.031361 15 6 0 0.900358 2.938652 -2.560133 16 6 0 1.451298 3.904113 -1.723450 17 6 0 1.540415 3.662146 -0.355779 18 6 0 1.089443 2.456776 0.171903 19 1 0 1.174102 2.279355 1.236896 20 1 0 1.962894 4.411514 0.303000 21 1 0 1.807625 4.841161 -2.134403 22 1 0 0.826729 3.119984 -3.625853 23 1 0 -0.008194 1.006598 -2.694299 24 6 0 -1.728902 -0.303964 -0.575766 25 6 0 -2.579144 0.785573 -0.789297 26 6 0 -3.883490 0.586807 -1.231610 27 6 0 -4.352585 -0.703160 -1.468045 28 6 0 -3.512516 -1.793586 -1.263140 29 6 0 -2.207257 -1.591745 -0.823714 30 1 0 -1.545666 -2.439106 -0.676203 31 1 0 -3.870457 -2.798938 -1.451601 32 1 0 -5.367522 -0.855904 -1.815590 33 1 0 -4.533524 1.438748 -1.393679 34 1 0 -2.227343 1.795149 -0.614530 35 6 0 1.171850 -1.347990 -0.368504 36 6 0 1.662638 -1.643147 -1.769750 37 1 0 2.594972 -2.215117 -1.727006 38 1 0 0.967624 -2.226115 -2.392849 39 1 0 1.889964 -0.729560 -2.327144 40 1 0 1.194243 -2.163051 0.347858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831435 0.000000 3 C 2.790694 1.400001 0.000000 4 C 4.097394 2.422740 1.390479 0.000000 5 C 4.631945 2.801026 2.411908 1.391937 0.000000 6 C 4.128549 2.421464 2.780265 2.406457 1.391053 7 C 2.835643 1.397736 2.409253 2.781229 2.412529 8 H 2.985652 2.156322 3.395219 3.862513 3.385998 9 H 4.980378 3.399359 3.863684 3.390427 2.150110 10 H 5.715448 3.884581 3.394297 2.151310 1.083555 11 H 4.934606 3.401198 2.144408 1.083495 2.150940 12 H 2.888407 2.147074 1.081838 2.149361 3.393423 13 C 1.837856 2.995397 3.734897 4.963207 5.516206 14 C 2.813584 4.294131 5.085197 6.348450 6.889461 15 C 4.114622 5.409616 6.074875 7.259563 7.809522 16 C 4.635988 5.543178 6.015317 7.042036 7.590277 17 C 4.120054 4.614476 4.933053 5.830262 6.374206 18 C 2.821746 3.237105 3.642633 4.645165 5.208379 19 H 2.954800 2.724213 2.880879 3.699868 4.265223 20 H 4.965890 5.151445 5.280342 5.971312 6.485742 21 H 5.719138 6.583922 6.999202 7.965291 8.504658 22 H 4.957582 6.382974 7.090248 8.306070 8.851560 23 H 2.944170 4.651716 5.551426 6.866634 7.381457 24 C 1.867340 2.921357 4.228671 5.320746 5.434315 25 C 2.894256 3.708843 5.081027 6.047985 5.950736 26 C 4.180088 4.914930 6.310702 7.188948 6.930655 27 C 4.664864 5.426026 6.785941 7.660727 7.410961 28 C 4.111766 4.927973 6.181792 7.109326 7.010939 29 C 2.792068 3.725519 4.919918 5.953697 6.044961 30 H 2.861474 3.752585 4.724954 5.775722 6.027917 31 H 4.939004 5.706728 6.871457 7.756721 7.662230 32 H 5.748210 6.461407 7.821109 8.641088 8.305262 33 H 5.041378 5.687192 7.077649 7.886535 7.530769 34 H 3.054863 3.736811 5.034034 5.959663 5.866736 35 C 1.687456 2.850538 3.173147 4.519804 5.382805 36 C 2.831152 4.312238 4.632631 5.984263 6.890757 37 H 3.713628 4.957820 5.001027 6.279978 7.322906 38 H 3.304420 4.868650 5.376220 6.706712 7.489018 39 H 3.036294 4.659237 5.027133 6.408334 7.313422 40 H 2.340083 2.882999 2.962348 4.155288 5.040955 6 7 8 9 10 6 C 0.000000 7 C 1.391472 0.000000 8 H 2.138445 1.081435 0.000000 9 H 1.083435 2.144763 2.454112 0.000000 10 H 2.149855 3.394497 4.278536 2.479033 0.000000 11 H 3.390338 3.864711 4.945998 4.288796 2.480940 12 H 3.862098 3.388011 4.288987 4.945511 4.289574 13 C 5.046917 3.847875 3.914465 5.841037 6.552959 14 C 6.332247 5.066796 4.936176 7.056075 7.931296 15 C 7.307410 6.134876 6.017579 7.998234 8.802068 16 C 7.222866 6.230280 6.250243 7.909658 8.498866 17 C 6.129529 5.288403 5.478970 6.848830 7.233867 18 C 4.931745 4.006175 4.271387 5.727424 6.146769 19 H 4.156121 3.452577 3.942561 4.995528 5.155000 20 H 6.377700 5.741678 6.026607 7.060553 7.231286 21 H 8.167073 7.232570 7.242739 8.818702 9.368052 22 H 8.300363 7.086056 6.883060 8.960399 9.854630 23 H 6.736904 5.390630 5.138281 7.429087 8.450045 24 C 4.498504 3.128514 2.614296 5.028654 6.469866 25 C 4.837517 3.553267 2.751321 5.156656 6.927668 26 C 5.695548 4.533777 3.562256 5.803227 7.840360 27 C 6.197715 5.072124 4.137497 6.288053 8.305235 28 C 5.943142 4.789543 4.050554 6.188675 7.935472 29 C 5.127447 3.874289 3.359219 5.587848 7.036336 30 H 5.307407 4.134087 3.870357 5.879467 7.010486 31 H 6.646409 5.581816 4.904551 6.861934 8.545123 32 H 7.047781 6.009539 5.031541 7.020202 9.149047 33 H 6.247932 5.187367 4.175093 6.232386 8.386842 34 H 4.803641 3.591562 2.895622 5.131450 6.821843 35 C 5.202849 4.086671 4.420406 6.151751 6.422650 36 C 6.685065 5.507180 5.703810 7.607780 7.928975 37 H 7.298410 6.231274 6.552614 8.271518 8.311059 38 H 7.140408 5.906331 5.940291 7.982004 8.533512 39 H 7.070982 5.848487 5.992712 7.985669 8.366131 40 H 4.997622 4.058093 4.517667 5.953362 6.019605 11 12 13 14 15 11 H 0.000000 12 H 2.471787 0.000000 13 C 5.710881 3.690767 0.000000 14 C 7.081173 4.946233 1.399275 0.000000 15 C 7.918870 5.884848 2.423032 1.391443 0.000000 16 C 7.611550 5.841036 2.800698 2.411738 1.391290 17 C 6.363883 4.831973 2.421012 2.780035 2.406718 18 C 5.281392 3.623800 1.396853 2.407827 2.780643 19 H 4.306870 2.996518 2.154669 3.393981 3.863552 20 H 6.393124 5.203271 3.399155 3.863530 3.390551 21 H 8.481198 6.800738 3.884169 3.394089 2.150329 22 H 8.968600 6.867510 3.401631 2.145730 1.083542 23 H 7.637528 5.411967 2.158704 1.082655 2.139229 24 C 6.299488 4.594735 2.882129 3.313032 4.622259 25 C 7.076330 5.558706 3.190199 3.397233 4.458536 26 C 8.244628 6.843491 4.540956 4.541263 5.493756 27 C 8.699914 7.290464 5.411438 5.404452 6.484510 28 C 8.090071 6.593496 5.239255 5.353015 6.599222 29 C 6.896330 5.247471 4.120374 4.419746 5.761677 30 H 6.621310 4.918933 4.437647 4.818090 6.201009 31 H 8.695806 7.247820 6.191441 6.282340 7.543836 32 H 9.687662 8.352713 6.449927 6.360559 7.364735 33 H 8.950875 7.650299 5.117999 5.019164 5.756510 34 H 6.964101 5.510839 2.776642 3.017242 3.856876 35 C 5.100876 2.758844 2.916536 3.582158 4.822058 36 C 6.485938 4.070913 3.504744 3.606581 4.711545 37 H 6.617264 4.262425 4.367108 4.514817 5.488821 38 H 7.282035 4.945086 4.117070 4.016214 5.167914 39 H 6.917932 4.449509 3.085750 2.879585 3.806492 40 H 4.660313 2.575540 3.839665 4.632091 5.879639 16 17 18 19 20 16 C 0.000000 17 C 1.391766 0.000000 18 C 2.412071 1.390950 0.000000 19 H 3.388262 2.140773 1.082984 0.000000 20 H 2.150741 1.083527 2.145018 2.457734 0.000000 21 H 1.083471 2.150577 3.394130 4.281338 2.479847 22 H 2.150369 3.390675 3.864171 4.947085 4.288917 23 H 3.386482 3.862487 3.394546 4.297910 4.945952 24 C 5.398033 5.144595 4.015441 4.287973 6.052877 25 C 5.180965 5.043152 4.144317 4.519259 5.913601 26 C 6.301301 6.296311 5.495152 5.876859 7.152875 27 C 7.414665 7.417580 6.503099 6.837863 8.317558 28 C 7.570675 7.491357 6.426738 6.693535 8.422362 29 C 6.663258 6.470501 5.315074 5.537609 7.395861 30 H 7.093303 6.844841 5.624300 5.772431 7.758855 31 H 8.563053 8.498469 7.406680 7.646218 9.439133 32 H 8.316403 8.382328 7.524385 7.870220 9.271953 33 H 6.481117 6.550838 5.924963 6.340626 7.342990 34 H 4.382903 4.212913 3.472362 3.902827 5.024472 35 C 5.431257 5.023690 3.843836 3.966730 5.852226 36 C 5.551478 5.491847 4.572520 4.966347 6.406665 37 H 6.225190 6.126548 5.262990 5.568112 6.959360 38 H 6.185607 6.256946 5.340624 5.789382 7.233000 39 H 4.693378 4.826546 4.127809 4.718941 5.775259 40 H 6.416141 5.877742 4.624364 4.530537 6.619496 21 22 23 24 25 21 H 0.000000 22 H 2.479724 0.000000 23 H 4.279551 2.455868 0.000000 24 C 6.434957 5.249543 3.027638 0.000000 25 C 6.123793 5.009541 3.207440 1.398427 0.000000 26 C 7.162635 5.859654 4.163364 2.421952 1.391569 27 C 8.314548 6.789541 4.827080 2.799863 2.412906 28 C 8.548852 6.968116 4.708452 2.423373 2.783482 29 C 7.695418 6.265576 3.884115 1.395952 2.406476 30 H 8.146974 6.725487 4.278950 2.145342 3.388130 31 H 9.543477 7.862860 5.562687 3.402681 3.867151 32 H 9.167383 7.579808 5.741380 3.883472 3.394521 33 H 7.234311 6.044954 4.728316 3.401754 2.147443 34 H 5.279126 4.488944 3.141954 2.157828 1.083305 35 C 6.467472 5.540056 3.513675 3.089872 4.335795 36 C 6.496171 5.179892 3.266133 3.836867 4.985247 37 H 7.111747 5.932589 4.253420 4.865568 6.054332 38 H 7.121713 5.488254 3.390211 3.777262 4.921505 39 H 5.574662 4.199536 2.598471 4.042852 4.963218 40 H 7.456328 6.620868 4.554915 3.585256 4.921987 26 27 28 29 30 26 C 0.000000 27 C 1.392827 0.000000 28 C 2.409333 1.391665 0.000000 29 C 2.778889 2.409808 1.391954 0.000000 30 H 3.863942 3.394012 2.151671 1.085119 0.000000 31 H 3.392910 2.150582 1.083684 2.148905 2.476968 32 H 2.150535 1.083612 2.150696 3.393015 4.290841 33 H 1.083796 2.150823 3.392268 3.862675 4.947708 34 H 2.140957 3.389201 3.866702 3.393406 4.289219 35 C 5.481318 5.669583 4.789803 3.418332 2.944504 36 C 6.001818 6.095696 5.202067 3.984183 3.481754 37 H 7.075780 7.114888 6.139567 4.926047 4.277762 38 H 5.726632 5.610640 4.640579 3.597843 3.051043 39 H 6.022108 6.301442 5.608124 4.448695 4.177525 40 H 5.986635 6.016318 4.988527 3.642688 2.938028 31 32 33 34 35 31 H 0.000000 32 H 2.479733 0.000000 33 H 4.289638 2.477698 0.000000 34 H 4.950368 4.281512 2.460196 0.000000 35 C 5.357537 6.715623 6.431810 4.636201 0.000000 36 C 5.661467 7.074249 6.930507 5.318681 1.513763 37 H 6.497574 8.078157 8.017313 6.369817 2.150050 38 H 4.961965 6.507287 6.685222 5.435145 2.216029 39 H 6.183151 7.276590 6.843546 5.124395 2.175871 40 H 5.412355 7.031778 6.986645 5.319848 1.085357 36 37 38 39 40 36 C 0.000000 37 H 1.094635 0.000000 38 H 1.100522 1.758332 0.000000 39 H 1.094079 1.750453 1.759178 0.000000 40 H 2.230236 2.503960 2.750783 3.113609 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 -0.051741 0.050289 0.762216 2 6 0 -1.775089 0.022993 0.142959 3 6 0 -2.724270 0.853671 0.750439 4 6 0 -4.041945 0.862216 0.306488 5 6 0 -4.427911 0.049635 -0.755694 6 6 0 -3.490232 -0.775040 -1.368636 7 6 0 -2.172440 -0.790278 -0.922109 8 1 0 -1.460578 -1.447580 -1.402429 9 1 0 -3.783639 -1.413981 -2.192952 10 1 0 -5.454082 0.058557 -1.103523 11 1 0 -4.766411 1.506814 0.789813 12 1 0 -2.422792 1.485619 1.575137 13 6 0 0.877626 1.397123 -0.074459 14 6 0 2.272622 1.451480 0.020423 15 6 0 2.976567 2.521196 -0.523896 16 6 0 2.297917 3.541508 -1.182748 17 6 0 0.911305 3.490115 -1.290828 18 6 0 0.205479 2.428389 -0.734691 19 1 0 -0.874022 2.407180 -0.818846 20 1 0 0.376210 4.277988 -1.807509 21 1 0 2.846539 4.371548 -1.611649 22 1 0 4.056082 2.553639 -0.436386 23 1 0 2.818520 0.656224 0.512059 24 6 0 0.727735 -1.479297 0.027545 25 6 0 1.285191 -1.539021 -1.253578 26 6 0 1.850965 -2.720691 -1.722640 27 6 0 1.868403 -3.855892 -0.915804 28 6 0 1.320506 -3.805064 0.362459 29 6 0 0.758055 -2.620896 0.830361 30 1 0 0.342404 -2.574406 1.831638 31 1 0 1.337089 -4.683625 0.996673 32 1 0 2.312315 -4.774297 -1.281438 33 1 0 2.280073 -2.755301 -2.717267 34 1 0 1.283603 -0.663163 -1.891089 35 6 0 -0.097878 0.273969 2.434146 36 6 0 1.125909 0.483774 3.300060 37 1 0 0.833024 0.909387 4.265097 38 1 0 1.699866 -0.428376 3.523003 39 1 0 1.828975 1.193457 2.853903 40 1 0 -0.968148 -0.173357 2.903751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973878 0.2859586 0.2002100 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 1713.0453125602 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.29D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.94D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998564 -0.009402 0.004568 -0.052535 Ang= -6.14 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. Inv3: Mode=1 IEnd= 26802363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1462 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2926 2259. Error on total polarization charges = 0.01961 SCF Done: E(RB3LYP) = -1115.11715777 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000153758 -0.000295540 0.000190394 2 6 0.000676844 0.000006792 -0.000103508 3 6 -0.000137110 -0.000177422 0.000156250 4 6 -0.000035346 -0.000030136 -0.000018265 5 6 0.000001036 0.000074035 0.000013075 6 6 -0.000071454 -0.000065165 -0.000001665 7 6 -0.000090175 0.000102240 -0.000215922 8 1 -0.000097225 0.000121211 -0.000238105 9 1 -0.000001406 0.000008571 -0.000023639 10 1 0.000026040 -0.000003950 0.000004039 11 1 0.000009272 -0.000006093 -0.000002206 12 1 0.000080436 0.000031465 -0.000062843 13 6 -0.000046646 -0.000566262 -0.000005799 14 6 -0.000216803 0.000087924 0.000176784 15 6 0.000054795 -0.000196444 -0.000125432 16 6 0.000145538 0.000185073 0.000062655 17 6 0.000180423 0.000138889 -0.000083854 18 6 0.000182883 0.000111894 0.000538879 19 1 -0.000081131 0.000149688 -0.000204217 20 1 -0.000022225 0.000009680 0.000007226 21 1 -0.000084816 0.000019855 -0.000030788 22 1 -0.000042186 -0.000019560 0.000003807 23 1 -0.000367810 -0.000173386 -0.000192174 24 6 0.000387506 0.000090441 -0.000220791 25 6 0.000081805 -0.000075500 -0.000058606 26 6 -0.000151193 -0.000049887 0.000061544 27 6 -0.000073872 0.000153537 0.000052150 28 6 0.000189871 -0.000007990 0.000068009 29 6 -0.000150997 -0.000159288 -0.000020039 30 1 0.000046611 0.000088744 -0.000041528 31 1 0.000007327 -0.000022022 0.000026901 32 1 0.000011087 -0.000031457 -0.000044477 33 1 0.000013864 0.000014889 0.000009233 34 1 0.000085226 0.000032662 0.000081631 35 6 0.000114536 -0.000211361 -0.000343711 36 6 0.000037877 0.000179453 0.000476174 37 1 -0.000000787 0.000081809 0.000040921 38 1 -0.000101029 0.000017071 -0.000036117 39 1 -0.000036089 0.000378219 -0.000097188 40 1 -0.000370919 0.000007320 0.000201204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676844 RMS 0.000164961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137518 RMS 0.000198434 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 15 16 DE= -5.87D-05 DEPred=-5.64D-07 R= 1.04D+02 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 9.5752D-01 6.7753D-01 Trust test= 1.04D+02 RLast= 2.26D-01 DXMaxT set to 6.78D-01 ITU= 1 1 -1 1 -1 1 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00374 0.00419 0.00735 0.00875 Eigenvalues --- 0.01062 0.01671 0.01755 0.01867 0.02123 Eigenvalues --- 0.02129 0.02159 0.02169 0.02176 0.02188 Eigenvalues --- 0.02194 0.02202 0.02206 0.02210 0.02214 Eigenvalues --- 0.02220 0.02223 0.02225 0.02233 0.02255 Eigenvalues --- 0.02274 0.02324 0.02362 0.02372 0.02383 Eigenvalues --- 0.02392 0.02405 0.02486 0.06029 0.06441 Eigenvalues --- 0.06539 0.07004 0.07904 0.14550 0.15085 Eigenvalues --- 0.15633 0.15970 0.15977 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16013 0.16030 0.16038 Eigenvalues --- 0.16048 0.16209 0.16316 0.17646 0.20051 Eigenvalues --- 0.21972 0.21996 0.22003 0.22007 0.22031 Eigenvalues --- 0.22081 0.22936 0.23469 0.23526 0.23752 Eigenvalues --- 0.24738 0.25100 0.25528 0.25645 0.27385 Eigenvalues --- 0.30558 0.33285 0.34717 0.34969 0.35213 Eigenvalues --- 0.35569 0.35605 0.35639 0.35645 0.35669 Eigenvalues --- 0.35673 0.35674 0.35685 0.35751 0.35782 Eigenvalues --- 0.35790 0.35803 0.35827 0.35906 0.36434 Eigenvalues --- 0.38665 0.42254 0.42287 0.42515 0.42616 Eigenvalues --- 0.43772 0.44734 0.46067 0.46157 0.46472 Eigenvalues --- 0.46567 0.47170 0.47349 0.47560 0.47752 Eigenvalues --- 0.48053 0.49231 0.49427 0.55043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.97146467D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81925 1.30246 -1.11955 -1.44636 1.26537 RFO-DIIS coefs: 0.14276 -0.11174 0.41761 -0.26980 0.00000 Iteration 1 RMS(Cart)= 0.03729832 RMS(Int)= 0.00042350 Iteration 2 RMS(Cart)= 0.00069067 RMS(Int)= 0.00008225 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46091 -0.00051 0.00157 -0.00088 0.00069 3.46160 R2 3.47304 -0.00036 0.00272 -0.00373 -0.00100 3.47204 R3 3.52876 -0.00040 0.00332 -0.00297 0.00035 3.52911 R4 3.18883 -0.00061 -0.00068 -0.00143 -0.00211 3.18672 R5 2.64562 -0.00008 0.00033 -0.00044 -0.00011 2.64550 R6 2.64134 -0.00007 -0.00065 0.00086 0.00021 2.64155 R7 2.62762 0.00001 -0.00007 0.00017 0.00010 2.62772 R8 2.04438 0.00009 -0.00021 0.00036 0.00015 2.04453 R9 2.63038 0.00010 -0.00002 -0.00001 -0.00003 2.63035 R10 2.04751 0.00001 -0.00005 0.00008 0.00003 2.04754 R11 2.62871 0.00009 0.00006 0.00004 0.00010 2.62881 R12 2.04762 0.00000 0.00002 -0.00002 -0.00000 2.04762 R13 2.62950 -0.00003 -0.00005 -0.00008 -0.00013 2.62937 R14 2.04739 -0.00001 0.00002 -0.00002 0.00000 2.04740 R15 2.04362 0.00022 0.00000 0.00009 0.00009 2.04371 R16 2.64425 0.00000 -0.00035 -0.00007 -0.00043 2.64382 R17 2.63967 0.00051 -0.00035 0.00069 0.00034 2.64000 R18 2.62945 -0.00003 -0.00009 0.00037 0.00028 2.62973 R19 2.04592 0.00039 -0.00012 0.00048 0.00035 2.04628 R20 2.62916 0.00023 -0.00050 0.00028 -0.00021 2.62894 R21 2.04760 -0.00000 0.00000 -0.00002 -0.00002 2.04758 R22 2.63006 0.00012 -0.00027 0.00066 0.00039 2.63045 R23 2.04746 0.00000 0.00008 -0.00010 -0.00002 2.04744 R24 2.62851 0.00029 -0.00055 0.00028 -0.00027 2.62825 R25 2.04757 0.00000 0.00005 -0.00010 -0.00004 2.04753 R26 2.04654 -0.00023 -0.00004 -0.00003 -0.00007 2.04647 R27 2.64264 -0.00010 -0.00020 0.00041 0.00021 2.64285 R28 2.63797 -0.00002 -0.00037 0.00001 -0.00035 2.63761 R29 2.62968 0.00008 -0.00037 0.00024 -0.00013 2.62956 R30 2.04715 0.00007 0.00017 0.00001 0.00018 2.04733 R31 2.63206 -0.00002 0.00040 -0.00022 0.00018 2.63224 R32 2.04808 0.00000 0.00004 -0.00003 0.00001 2.04809 R33 2.62987 0.00014 -0.00026 0.00015 -0.00011 2.62975 R34 2.04773 0.00001 0.00001 0.00001 0.00001 2.04774 R35 2.63041 -0.00014 0.00060 -0.00050 0.00010 2.63052 R36 2.04787 0.00001 -0.00009 0.00011 0.00002 2.04789 R37 2.05058 -0.00005 0.00015 -0.00014 0.00001 2.05059 R38 2.86060 -0.00052 -0.00052 -0.00095 -0.00147 2.85913 R39 2.05103 0.00012 -0.00106 0.00120 0.00013 2.05116 R40 2.06856 -0.00004 0.00019 -0.00005 0.00014 2.06870 R41 2.07969 0.00007 -0.00064 0.00048 -0.00016 2.07953 R42 2.06751 0.00036 -0.00120 0.00174 0.00054 2.06804 A1 1.91010 0.00021 0.00109 0.00226 0.00327 1.91337 A2 1.82095 -0.00013 -0.00291 0.00090 -0.00193 1.81902 A3 1.88732 0.00015 -0.00178 0.00391 0.00206 1.88938 A4 1.78246 -0.00023 -0.00192 0.00090 -0.00108 1.78138 A5 1.94738 -0.00013 -0.00275 -0.00204 -0.00485 1.94253 A6 2.10575 0.00013 0.00820 -0.00538 0.00288 2.10863 A7 2.07420 0.00090 -0.00111 0.00219 0.00108 2.07528 A8 2.13392 -0.00114 0.00131 -0.00228 -0.00098 2.13294 A9 2.07503 0.00024 -0.00019 0.00009 -0.00010 2.07493 A10 2.10319 -0.00017 0.00047 -0.00051 -0.00003 2.10315 A11 2.08109 0.00007 -0.00073 0.00032 -0.00041 2.08068 A12 2.09888 0.00011 0.00025 0.00019 0.00044 2.09933 A13 2.09766 0.00002 -0.00035 0.00046 0.00010 2.09776 A14 2.08847 -0.00002 0.00004 -0.00015 -0.00011 2.08836 A15 2.09705 -0.00000 0.00031 -0.00031 0.00001 2.09706 A16 2.08911 0.00004 -0.00025 0.00021 -0.00004 2.08908 A17 2.09758 -0.00005 0.00042 -0.00041 0.00001 2.09759 A18 2.09649 0.00000 -0.00017 0.00020 0.00003 2.09652 A19 2.09842 -0.00007 0.00051 -0.00060 -0.00009 2.09832 A20 2.09708 0.00006 -0.00022 0.00031 0.00009 2.09716 A21 2.08767 0.00001 -0.00029 0.00030 0.00000 2.08768 A22 2.10294 -0.00006 -0.00020 0.00036 0.00016 2.10310 A23 2.10013 -0.00011 0.00017 -0.00011 0.00005 2.10018 A24 2.08005 0.00017 0.00003 -0.00023 -0.00020 2.07985 A25 2.09640 -0.00084 0.00209 -0.00138 0.00076 2.09715 A26 2.10933 0.00080 -0.00199 0.00049 -0.00144 2.10789 A27 2.07497 0.00005 -0.00065 0.00097 0.00035 2.07532 A28 2.10331 0.00004 0.00025 -0.00035 -0.00011 2.10320 A29 2.10011 -0.00003 0.00030 -0.00044 -0.00014 2.09996 A30 2.07974 -0.00000 -0.00056 0.00081 0.00025 2.07999 A31 2.09701 0.00005 0.00016 -0.00029 -0.00013 2.09689 A32 2.08915 -0.00006 -0.00020 0.00016 -0.00005 2.08911 A33 2.09701 0.00001 0.00003 0.00014 0.00017 2.09718 A34 2.08941 0.00001 -0.00036 0.00054 0.00018 2.08959 A35 2.09704 -0.00005 0.00049 -0.00067 -0.00018 2.09686 A36 2.09674 0.00004 -0.00013 0.00013 -0.00000 2.09673 A37 2.09752 0.00002 0.00006 -0.00012 -0.00006 2.09745 A38 2.09693 -0.00001 -0.00015 0.00024 0.00009 2.09702 A39 2.08873 -0.00001 0.00009 -0.00012 -0.00003 2.08871 A40 2.10405 -0.00016 0.00051 -0.00074 -0.00024 2.10381 A41 2.09660 0.00016 -0.00041 0.00051 0.00010 2.09671 A42 2.08253 -0.00000 -0.00010 0.00023 0.00014 2.08267 A43 2.16737 -0.00009 0.00068 -0.00062 0.00009 2.16746 A44 2.04056 0.00002 -0.00145 0.00152 0.00009 2.04065 A45 2.07519 0.00007 0.00073 -0.00089 -0.00015 2.07504 A46 2.10266 0.00000 -0.00061 0.00079 0.00017 2.10283 A47 2.09903 -0.00009 0.00051 -0.00072 -0.00021 2.09882 A48 2.08149 0.00009 0.00010 -0.00007 0.00004 2.08153 A49 2.09662 -0.00006 0.00026 -0.00038 -0.00012 2.09650 A50 2.09143 0.00001 0.00001 0.00007 0.00007 2.09151 A51 2.09513 0.00005 -0.00026 0.00031 0.00005 2.09517 A52 2.09137 -0.00001 0.00023 -0.00027 -0.00004 2.09133 A53 2.09491 0.00004 -0.00057 0.00061 0.00004 2.09495 A54 2.09689 -0.00003 0.00034 -0.00034 -0.00000 2.09689 A55 2.09314 0.00002 -0.00046 0.00050 0.00004 2.09317 A56 2.09661 0.00001 0.00020 -0.00015 0.00006 2.09667 A57 2.09342 -0.00003 0.00026 -0.00036 -0.00009 2.09332 A58 2.10734 -0.00003 -0.00013 0.00024 0.00010 2.10745 A59 2.07980 -0.00006 -0.00004 -0.00019 -0.00023 2.07957 A60 2.09601 0.00009 0.00018 -0.00006 0.00013 2.09614 A61 2.16885 -0.00071 -0.00027 -0.00407 -0.00398 2.16487 A62 1.97793 -0.00005 0.00558 -0.00392 0.00189 1.97982 A63 2.04637 0.00073 -0.00498 0.00618 0.00178 2.04815 A64 1.91972 0.00001 0.00223 -0.00132 0.00090 1.92061 A65 2.00714 -0.00000 -0.00162 0.00168 0.00008 2.00723 A66 1.95643 -0.00021 0.00040 -0.00329 -0.00288 1.95355 A67 1.85794 0.00009 -0.00058 0.00152 0.00095 1.85889 A68 1.85380 0.00009 -0.00136 0.00218 0.00080 1.85460 A69 1.85991 0.00005 0.00080 -0.00045 0.00037 1.86028 D1 -1.50417 -0.00025 -0.01594 -0.00342 -0.01930 -1.52347 D2 1.62800 -0.00024 -0.01545 -0.00423 -0.01961 1.60838 D3 2.88236 -0.00002 -0.01275 -0.00573 -0.01846 2.86390 D4 -0.26866 -0.00001 -0.01225 -0.00654 -0.01877 -0.28744 D5 0.62048 -0.00018 -0.01975 -0.00214 -0.02197 0.59851 D6 -2.53054 -0.00017 -0.01925 -0.00295 -0.02228 -2.55282 D7 -2.91373 0.00040 0.04788 -0.00006 0.04786 -2.86586 D8 0.30439 0.00031 0.05404 -0.00130 0.05283 0.35722 D9 -0.99138 0.00023 0.04419 0.00216 0.04638 -0.94500 D10 2.22674 0.00014 0.05036 0.00092 0.05135 2.27809 D11 1.28136 0.00015 0.05150 -0.00513 0.04622 1.32759 D12 -1.78370 0.00006 0.05766 -0.00637 0.05119 -1.73251 D13 1.47787 -0.00012 -0.01958 -0.00233 -0.02191 1.45596 D14 -1.67591 -0.00004 -0.01795 -0.00061 -0.01853 -1.69445 D15 -0.51129 -0.00022 -0.01899 -0.00544 -0.02440 -0.53568 D16 2.61811 -0.00014 -0.01736 -0.00372 -0.02102 2.59709 D17 -2.68198 0.00006 -0.01891 0.00009 -0.01888 -2.70086 D18 0.44742 0.00014 -0.01727 0.00182 -0.01550 0.43192 D19 -3.03544 0.00021 0.01929 -0.00070 0.01826 -3.01718 D20 0.56375 0.00006 0.01618 0.00198 0.01836 0.58212 D21 -0.93394 0.00050 0.01755 0.00339 0.02067 -0.91327 D22 2.66525 0.00034 0.01443 0.00606 0.02077 2.68603 D23 1.15694 0.00017 0.01871 -0.00147 0.01703 1.17396 D24 -1.52706 0.00001 0.01560 0.00120 0.01713 -1.50993 D25 3.13972 0.00001 0.00023 -0.00111 -0.00087 3.13885 D26 -0.00889 0.00003 -0.00021 -0.00072 -0.00093 -0.00982 D27 0.00724 0.00001 -0.00025 -0.00032 -0.00057 0.00667 D28 -3.14137 0.00002 -0.00069 0.00007 -0.00063 3.14119 D29 -3.13395 -0.00003 0.00019 0.00123 0.00142 -3.13253 D30 0.01927 -0.00007 0.00114 -0.00065 0.00050 0.01976 D31 -0.00179 -0.00001 0.00069 0.00043 0.00112 -0.00067 D32 -3.13176 -0.00005 0.00164 -0.00145 0.00019 -3.13157 D33 -0.00833 -0.00001 -0.00058 0.00037 -0.00020 -0.00854 D34 3.13625 0.00000 -0.00017 -0.00007 -0.00024 3.13601 D35 3.14034 -0.00002 -0.00012 -0.00002 -0.00014 3.14020 D36 0.00174 -0.00001 0.00029 -0.00046 -0.00018 0.00157 D37 0.00387 0.00001 0.00097 -0.00054 0.00043 0.00431 D38 -3.13838 0.00001 0.00059 -0.00057 0.00002 -3.13837 D39 -3.14073 0.00000 0.00056 -0.00009 0.00047 -3.14026 D40 0.00020 -0.00000 0.00018 -0.00012 0.00005 0.00026 D41 0.00156 -0.00001 -0.00054 0.00065 0.00011 0.00168 D42 3.13655 0.00001 -0.00098 0.00091 -0.00007 3.13648 D43 -3.13937 -0.00001 -0.00016 0.00069 0.00053 -3.13884 D44 -0.00438 0.00002 -0.00059 0.00094 0.00035 -0.00403 D45 -0.00259 0.00001 -0.00030 -0.00060 -0.00090 -0.00348 D46 3.12752 0.00005 -0.00124 0.00125 0.00002 3.12753 D47 -3.13761 -0.00001 0.00014 -0.00086 -0.00072 -3.13832 D48 -0.00750 0.00003 -0.00080 0.00100 0.00019 -0.00731 D49 -3.05686 -0.00001 0.00782 -0.00287 0.00507 -3.05179 D50 0.09348 0.00006 0.00997 -0.00520 0.00486 0.09833 D51 0.00971 0.00010 0.00179 -0.00167 0.00011 0.00982 D52 -3.12315 0.00018 0.00394 -0.00400 -0.00010 -3.12324 D53 3.06824 -0.00005 -0.00677 0.00257 -0.00405 3.06419 D54 -0.07433 -0.00005 -0.00782 0.00281 -0.00488 -0.07921 D55 0.00225 -0.00010 -0.00058 0.00145 0.00084 0.00309 D56 -3.14032 -0.00010 -0.00163 0.00169 0.00000 -3.14031 D57 -0.01294 -0.00005 -0.00181 0.00086 -0.00094 -0.01388 D58 3.13365 0.00002 0.00015 -0.00070 -0.00056 3.13310 D59 3.12002 -0.00012 -0.00394 0.00316 -0.00074 3.11928 D60 -0.01658 -0.00005 -0.00197 0.00160 -0.00035 -0.01693 D61 0.00408 -0.00001 0.00063 0.00021 0.00082 0.00490 D62 -3.13534 0.00007 0.00103 0.00043 0.00144 -3.13390 D63 3.14065 -0.00008 -0.00135 0.00178 0.00043 3.14109 D64 0.00123 -0.00001 -0.00094 0.00200 0.00106 0.00229 D65 0.00784 0.00001 0.00058 -0.00044 0.00013 0.00797 D66 -3.13531 0.00006 0.00034 0.00020 0.00056 -3.13476 D67 -3.13592 -0.00006 0.00018 -0.00065 -0.00050 -3.13642 D68 0.00411 -0.00002 -0.00006 -0.00001 -0.00007 0.00404 D69 -0.01104 0.00004 -0.00059 -0.00040 -0.00096 -0.01200 D70 3.13152 0.00004 0.00045 -0.00064 -0.00013 3.13139 D71 3.13211 -0.00000 -0.00035 -0.00104 -0.00139 3.13072 D72 -0.00852 -0.00000 0.00069 -0.00128 -0.00056 -0.00908 D73 3.13786 0.00012 0.00154 0.00243 0.00396 -3.14136 D74 -0.00051 0.00004 0.00122 0.00168 0.00290 0.00239 D75 0.00869 0.00003 -0.00015 0.00066 0.00052 0.00921 D76 -3.12968 -0.00004 -0.00047 -0.00009 -0.00055 -3.13023 D77 -3.14147 -0.00009 -0.00063 -0.00268 -0.00330 3.13842 D78 -0.00711 -0.00009 0.00049 -0.00362 -0.00312 -0.01023 D79 -0.01140 -0.00001 0.00096 -0.00105 -0.00010 -0.01150 D80 3.12296 -0.00002 0.00208 -0.00199 0.00008 3.12304 D81 -0.00205 -0.00003 -0.00041 -0.00025 -0.00066 -0.00271 D82 3.14157 -0.00003 -0.00075 0.00038 -0.00037 3.14120 D83 3.13635 0.00004 -0.00010 0.00049 0.00039 3.13674 D84 -0.00321 0.00005 -0.00044 0.00112 0.00068 -0.00253 D85 -0.00205 0.00001 0.00017 0.00022 0.00039 -0.00166 D86 -3.13806 0.00003 -0.00035 0.00114 0.00079 -3.13727 D87 3.13751 0.00001 0.00051 -0.00041 0.00009 3.13760 D88 0.00149 0.00002 -0.00001 0.00051 0.00050 0.00199 D89 -0.00062 0.00001 0.00064 -0.00061 0.00003 -0.00059 D90 -3.13481 -0.00001 -0.00041 0.00039 -0.00002 -3.13483 D91 3.13539 -0.00001 0.00116 -0.00153 -0.00037 3.13502 D92 0.00119 -0.00002 0.00011 -0.00053 -0.00042 0.00077 D93 0.00744 -0.00001 -0.00121 0.00104 -0.00017 0.00728 D94 -3.12685 -0.00001 -0.00234 0.00199 -0.00035 -3.12720 D95 -3.14153 0.00001 -0.00017 0.00005 -0.00012 3.14153 D96 0.00736 0.00001 -0.00130 0.00100 -0.00030 0.00706 D97 2.83262 -0.00005 -0.02415 0.00179 -0.02256 2.81006 D98 -1.35365 0.00007 -0.02432 0.00394 -0.02058 -1.37424 D99 0.77435 -0.00004 -0.02409 0.00199 -0.02233 0.75202 D100 -0.78283 -0.00009 -0.01945 -0.00349 -0.02272 -0.80555 D101 1.31408 0.00003 -0.01962 -0.00134 -0.02074 1.29334 D102 -2.84110 -0.00008 -0.01939 -0.00329 -0.02249 -2.86359 Item Value Threshold Converged? Maximum Force 0.001138 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.177074 0.001800 NO RMS Displacement 0.037364 0.001200 NO Predicted change in Energy=-1.036462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.038760 -0.157666 0.014692 2 6 0 -0.102687 -0.054368 1.838100 3 6 0 1.039367 -0.269474 2.618659 4 6 0 0.970498 -0.195888 4.005532 5 6 0 -0.236154 0.103231 4.631598 6 6 0 -1.374988 0.323360 3.863631 7 6 0 -1.310332 0.243307 2.476036 8 1 0 -2.208963 0.404625 1.896344 9 1 0 -2.319151 0.552029 4.343318 10 1 0 -0.288973 0.163477 5.712187 11 1 0 1.861809 -0.369917 4.596527 12 1 0 1.976805 -0.500601 2.130462 13 6 0 0.530307 1.479115 -0.659916 14 6 0 0.385419 1.748969 -2.025025 15 6 0 0.852900 2.944538 -2.562243 16 6 0 1.455450 3.891426 -1.740225 17 6 0 1.594109 3.635516 -0.379021 18 6 0 1.141021 2.434441 0.156217 19 1 0 1.264455 2.245658 1.215413 20 1 0 2.056598 4.370802 0.268622 21 1 0 1.812984 4.825293 -2.157297 22 1 0 0.740912 3.136622 -3.622715 23 1 0 -0.099732 1.031983 -2.675492 24 6 0 -1.726900 -0.308521 -0.574664 25 6 0 -2.586411 0.777696 -0.767734 26 6 0 -3.890296 0.576193 -1.209954 27 6 0 -4.349609 -0.713338 -1.467580 28 6 0 -3.500295 -1.800230 -1.283464 29 6 0 -2.195596 -1.595446 -0.843565 30 1 0 -1.526845 -2.439797 -0.711883 31 1 0 -3.850511 -2.805092 -1.488400 32 1 0 -5.364008 -0.868277 -1.815741 33 1 0 -4.547548 1.425550 -1.355691 34 1 0 -2.242251 1.786914 -0.575941 35 6 0 1.178880 -1.342228 -0.360390 36 6 0 1.687688 -1.615318 -1.758840 37 1 0 2.632390 -2.166550 -1.713391 38 1 0 1.010504 -2.207226 -2.392901 39 1 0 1.898415 -0.690651 -2.304929 40 1 0 1.192699 -2.166908 0.345205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831801 0.000000 3 C 2.791839 1.399940 0.000000 4 C 4.098342 2.422709 1.390531 0.000000 5 C 4.632437 2.801122 2.412009 1.391919 0.000000 6 C 4.128487 2.421612 2.780381 2.406462 1.391105 7 C 2.835321 1.397848 2.409226 2.781085 2.412452 8 H 2.984802 2.156493 3.395261 3.862417 3.385916 9 H 4.980002 3.399492 3.863801 3.390467 2.150210 10 H 5.715942 3.884676 3.394385 2.151297 1.083555 11 H 4.935765 3.401138 2.144402 1.083511 2.150941 12 H 2.889655 2.146832 1.081918 2.149743 3.393742 13 C 1.837325 2.998722 3.750434 4.976526 5.520927 14 C 2.813516 4.291154 5.105445 6.363365 6.885161 15 C 4.114254 5.410138 6.099704 7.280919 7.810916 16 C 4.634855 5.549909 6.040371 7.067888 7.603426 17 C 4.118537 4.627093 4.954066 5.856010 6.397907 18 C 2.820288 3.251109 3.658567 4.665291 5.230697 19 H 2.952969 2.747169 2.888885 3.719183 4.302574 20 H 4.964189 5.167969 5.299962 5.999898 6.519543 21 H 5.717979 6.591212 7.026015 7.993904 8.519738 22 H 4.957427 6.380797 7.116552 8.327574 8.848153 23 H 2.944747 4.642487 5.569504 6.876711 7.367141 24 C 1.867526 2.919604 4.225053 5.316657 5.431117 25 C 2.894584 3.694806 5.070552 6.031878 5.927175 26 C 4.180406 4.902471 6.298811 7.171104 6.906532 27 C 4.665156 5.422002 6.777568 7.650245 7.401842 28 C 4.111950 4.933146 6.178860 7.108825 7.018956 29 C 2.792161 3.734503 4.920384 5.957907 6.058245 30 H 2.861320 3.771062 4.731623 5.790152 6.056869 31 H 4.939087 5.716491 6.870823 7.761016 7.679603 32 H 5.748509 6.457127 7.811893 8.629327 8.294992 33 H 5.041700 5.669854 7.062732 7.862608 7.495617 34 H 3.055036 3.714248 5.020280 5.936594 5.829037 35 C 1.686342 2.852079 3.169384 4.518716 5.386243 36 C 2.826505 4.310451 4.625377 5.979727 6.891464 37 H 3.707937 4.955304 4.990318 6.273075 7.323887 38 H 3.307791 4.875998 5.373216 6.707237 7.499063 39 H 3.020435 4.644777 5.015682 6.397479 7.300825 40 H 2.340485 2.893023 2.965191 4.163206 5.056512 6 7 8 9 10 6 C 0.000000 7 C 1.391405 0.000000 8 H 2.138302 1.081482 0.000000 9 H 1.083436 2.144707 2.453885 0.000000 10 H 2.149918 3.394439 4.278454 2.479193 0.000000 11 H 3.390372 3.864583 4.945916 4.288884 2.480941 12 H 3.862292 3.387933 4.288927 4.945705 4.289931 13 C 5.042658 3.840491 3.897768 5.831917 6.557882 14 C 6.309332 5.040054 4.890318 7.021621 7.926730 15 C 7.288753 6.112322 5.975379 7.966980 8.803656 16 C 7.221197 6.223760 6.229794 7.899917 8.513463 17 C 6.147033 5.300397 5.484460 6.864545 7.259743 18 C 4.952967 4.023899 4.286092 5.748746 6.170167 19 H 4.204158 3.496871 3.989699 5.049198 5.193225 20 H 6.409498 5.765857 6.047731 7.094600 7.268816 21 H 8.165913 7.226166 7.221521 8.808707 9.385069 22 H 8.272657 7.055044 6.828293 8.916378 9.850921 23 H 6.699893 5.350309 5.073866 7.376983 8.434648 24 C 4.496841 3.128069 2.616647 5.027709 6.466445 25 C 4.808692 3.526471 2.716425 5.123008 6.902526 26 C 5.668507 4.511492 3.536299 5.771301 7.813828 27 C 6.192328 5.069959 4.141037 6.284143 8.294976 28 C 5.959794 4.806852 4.079228 6.211996 7.944046 29 C 5.149069 3.896724 3.392280 5.615218 7.050313 30 H 5.347282 4.172380 3.919039 5.927380 7.041167 31 H 6.675303 5.609100 4.945044 6.901034 8.564194 32 H 7.041842 6.007267 5.035292 7.015870 9.137297 33 H 6.206552 5.153581 4.133643 6.181221 8.347646 34 H 4.754359 3.544822 2.832671 5.072471 6.781695 35 C 5.209489 4.093338 4.429653 6.160300 6.426347 36 C 6.689592 5.511514 5.711780 7.615017 7.930167 37 H 7.304922 6.237288 6.563521 8.282037 8.312797 38 H 7.158116 5.924351 5.965262 8.004794 8.544081 39 H 7.056523 5.833178 5.976694 7.970653 8.353942 40 H 5.017347 4.076118 4.537633 5.975836 6.035772 11 12 13 14 15 11 H 0.000000 12 H 2.472202 0.000000 13 C 5.729049 3.714544 0.000000 14 C 7.107346 4.986096 1.399049 0.000000 15 C 7.953081 5.929049 2.422887 1.391591 0.000000 16 C 7.647130 5.877408 2.800393 2.411679 1.391178 17 C 6.393061 4.852981 2.420877 2.780166 2.406928 18 C 5.300973 3.634646 1.397030 2.408033 2.780870 19 H 4.316248 2.981056 2.154860 3.394090 3.863741 20 H 6.422081 5.215686 3.399059 3.863634 3.390710 21 H 8.520958 6.839361 3.883854 3.393996 2.150112 22 H 9.006007 6.917794 3.401450 2.145826 1.083531 23 H 7.661282 5.455091 2.158570 1.082843 2.139673 24 C 6.294745 4.590428 2.880606 3.286138 4.603067 25 C 7.062505 5.554866 3.196490 3.369855 4.443459 26 C 8.227823 6.836721 4.545277 4.507935 5.471348 27 C 8.687522 7.281118 5.410430 5.366021 6.453250 28 C 8.085311 6.583506 5.233418 5.314649 6.564937 29 C 6.896308 5.239509 4.113052 4.386638 5.732245 30 H 6.629223 4.910700 4.426336 4.788200 6.170745 31 H 8.694080 7.236329 6.183234 6.242639 7.505561 32 H 9.673571 8.342376 6.448963 6.320576 7.331082 33 H 8.929303 7.643985 5.125582 4.988664 5.738286 34 H 6.946197 5.509789 2.790855 3.000988 3.855573 35 C 5.097333 2.747610 2.910385 3.599458 4.830195 36 C 6.478583 4.056212 3.481764 3.617346 4.704744 37 H 6.605812 4.240328 4.338136 4.525183 5.478171 38 H 7.276849 4.930225 4.101577 4.022132 5.156955 39 H 6.909002 4.440152 3.047240 2.884312 3.791295 40 H 4.663757 2.564867 3.839598 4.647988 5.890297 16 17 18 19 20 16 C 0.000000 17 C 1.391975 0.000000 18 C 2.412087 1.390809 0.000000 19 H 3.388337 2.140700 1.082946 0.000000 20 H 2.150965 1.083505 2.144857 2.457670 0.000000 21 H 1.083461 2.150753 3.394121 4.281422 2.480119 22 H 2.150363 3.390928 3.864385 4.947262 4.289141 23 H 3.386699 3.862805 3.394840 4.298042 4.946239 24 C 5.396799 5.159729 4.035220 4.321621 6.076352 25 C 5.194006 5.078877 4.182373 4.573506 5.961710 26 C 6.312603 6.334715 5.534769 5.936412 7.207690 27 C 7.414640 7.444815 6.533930 6.889980 8.360763 28 C 7.560621 7.504553 6.445691 6.731749 8.448057 29 C 6.651308 6.476159 5.326590 5.564659 7.410413 30 H 7.073610 6.838172 5.623994 5.784403 7.758010 31 H 8.547513 8.506236 7.421109 7.680076 9.459097 32 H 8.316578 8.412117 7.557246 7.925970 9.319759 33 H 6.501108 6.599833 5.971896 6.408006 7.411319 34 H 4.411068 4.263070 3.521629 3.964389 5.086243 35 C 5.419554 4.995068 3.812026 3.919618 5.814186 36 C 5.511670 5.429910 4.512963 4.892080 6.330903 37 H 6.171302 6.043388 5.185434 5.469617 6.855427 38 H 6.149594 6.207572 5.297179 5.736950 7.172759 39 H 4.637945 4.745255 4.049331 4.627810 5.680360 40 H 6.412602 5.861208 4.605518 4.498128 6.594986 21 22 23 24 25 21 H 0.000000 22 H 2.479596 0.000000 23 H 4.279744 2.456302 0.000000 24 C 6.433627 5.220127 2.976257 0.000000 25 C 6.137476 4.978607 3.144483 1.398536 0.000000 26 C 7.174937 5.815953 4.089489 2.422106 1.391502 27 C 8.314427 6.736483 4.750437 2.799960 2.412847 28 C 8.537686 6.916100 4.639289 2.423329 2.783319 29 C 7.682480 6.224084 3.827791 1.395765 2.406302 30 H 8.125591 6.686713 4.236234 2.145038 3.387929 31 H 9.526037 7.806435 5.495514 3.402573 3.866999 32 H 9.167476 7.521597 5.662399 3.883575 3.394493 33 H 7.256528 6.002915 4.656161 3.401920 2.147432 34 H 5.308235 4.472562 3.093287 2.157877 1.083398 35 C 6.455175 5.558299 3.554072 3.091605 4.340211 36 C 6.454141 5.191469 3.323150 3.843098 4.997673 37 H 7.053676 5.945321 4.315175 4.873641 6.066196 38 H 7.082077 5.490158 3.435834 3.795319 4.948608 39 H 5.518581 4.210035 2.664091 4.035189 4.963132 40 H 7.452392 6.638971 4.585618 3.581036 4.918435 26 27 28 29 30 26 C 0.000000 27 C 1.392921 0.000000 28 C 2.409334 1.391606 0.000000 29 C 2.778897 2.409830 1.392009 0.000000 30 H 3.863959 3.394073 2.151803 1.085125 0.000000 31 H 3.392964 2.150574 1.083697 2.148907 2.477063 32 H 2.150650 1.083618 2.150646 3.393042 4.290920 33 H 1.083801 2.150939 3.392287 3.862689 4.947731 34 H 2.140998 3.389283 3.866635 3.393252 4.288983 35 C 5.486224 5.673232 4.791296 3.418284 2.940945 36 C 6.018132 6.111248 5.212998 3.989739 3.479815 37 H 7.093766 7.135863 6.158640 4.938846 4.286831 38 H 5.758874 5.640809 4.663025 3.613003 3.052548 39 H 6.026031 6.303925 5.605411 4.440176 4.162898 40 H 5.981636 6.009678 4.981085 3.635971 2.930499 31 32 33 34 35 31 H 0.000000 32 H 2.479733 0.000000 33 H 4.289732 2.477881 0.000000 34 H 4.950313 4.281648 2.460283 0.000000 35 C 5.357906 6.719528 6.437639 4.641350 0.000000 36 C 5.671009 7.091384 6.948926 5.330934 1.512986 37 H 6.518156 8.101750 8.036332 6.378541 2.150071 38 H 4.980464 6.539136 6.720476 5.462134 2.215327 39 H 6.179622 7.281047 6.850533 5.125704 2.173365 40 H 5.404013 7.024709 6.982065 5.317903 1.085427 36 37 38 39 40 36 C 0.000000 37 H 1.094706 0.000000 38 H 1.100439 1.758949 0.000000 39 H 1.094362 1.751260 1.759581 0.000000 40 H 2.230756 2.512076 2.744457 3.114575 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 -0.053896 0.057205 0.761424 2 6 0 -1.776795 0.052489 0.139257 3 6 0 -2.719781 0.886257 0.751988 4 6 0 -4.036071 0.911507 0.304418 5 6 0 -4.426673 0.113027 -0.766703 6 6 0 -3.495139 -0.714866 -1.384772 7 6 0 -2.179077 -0.747294 -0.934286 8 1 0 -1.472213 -1.406922 -1.418887 9 1 0 -3.792120 -1.343024 -2.216068 10 1 0 -5.451720 0.135059 -1.117253 11 1 0 -4.755803 1.558173 0.792070 12 1 0 -2.414294 1.507258 1.583601 13 6 0 0.903316 1.379248 -0.082207 14 6 0 2.301416 1.376608 -0.030760 15 6 0 3.030286 2.429789 -0.574898 16 6 0 2.372665 3.489548 -1.191194 17 6 0 0.982216 3.494975 -1.256139 18 6 0 0.252266 2.450363 -0.699086 19 1 0 -0.829284 2.473243 -0.749061 20 1 0 0.463203 4.313745 -1.740105 21 1 0 2.940455 4.306030 -1.621144 22 1 0 4.112401 2.418137 -0.520780 23 1 0 2.830025 0.549701 0.426784 24 6 0 0.699078 -1.491555 0.038911 25 6 0 1.233610 -1.577673 -1.250570 26 6 0 1.776325 -2.773262 -1.711336 27 6 0 1.794134 -3.896244 -0.887427 28 6 0 1.269362 -3.819117 0.399131 29 6 0 0.729524 -2.621044 0.858354 30 1 0 0.331729 -2.554114 1.865715 31 1 0 1.286339 -4.688010 1.046537 32 1 0 2.220749 -4.825461 -1.246291 33 1 0 2.187416 -2.828308 -2.712634 34 1 0 1.231058 -0.711612 -1.901481 35 6 0 -0.095384 0.300488 2.429608 36 6 0 1.133598 0.520642 3.284163 37 1 0 0.850721 0.979156 4.237120 38 1 0 1.697814 -0.391269 3.531237 39 1 0 1.842118 1.207994 2.811751 40 1 0 -0.963405 -0.141153 2.908821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2977192 0.2860369 0.2000979 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 1713.3038483801 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.26D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.82D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999955 0.002873 -0.000300 0.009069 Ang= 1.09 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. Inv3: Mode=1 IEnd= 26569728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2805 113. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2718 86. Error on total polarization charges = 0.01945 SCF Done: E(RB3LYP) = -1115.11726571 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000354496 0.000057706 0.000185597 2 6 0.000536875 0.000011514 -0.000057471 3 6 -0.000148141 -0.000152894 0.000070519 4 6 -0.000031008 -0.000026486 -0.000002840 5 6 0.000021063 0.000054062 0.000009987 6 6 -0.000050582 -0.000069390 -0.000016369 7 6 -0.000086384 0.000175761 -0.000121798 8 1 -0.000048658 0.000053369 -0.000129660 9 1 0.000000173 0.000007152 -0.000012605 10 1 0.000027851 0.000003063 0.000005810 11 1 -0.000000203 -0.000006841 0.000002340 12 1 0.000040510 0.000047935 -0.000050338 13 6 0.000031300 -0.000347896 -0.000040697 14 6 -0.000094923 0.000017625 0.000189827 15 6 0.000027361 -0.000110179 -0.000109125 16 6 0.000083765 0.000147000 0.000050086 17 6 0.000118753 0.000141371 -0.000038748 18 6 0.000097431 0.000055776 0.000345051 19 1 -0.000051275 0.000066723 -0.000118508 20 1 0.000004121 0.000020921 -0.000004208 21 1 -0.000041123 0.000019919 -0.000022169 22 1 -0.000029914 -0.000004969 -0.000000315 23 1 -0.000232218 -0.000123464 -0.000090905 24 6 0.000280252 0.000068772 -0.000159226 25 6 -0.000008125 -0.000062974 0.000010007 26 6 -0.000101750 -0.000051820 0.000003861 27 6 -0.000052885 0.000119568 0.000030234 28 6 0.000133678 -0.000008603 0.000005551 29 6 -0.000105167 -0.000167398 0.000020540 30 1 0.000020759 0.000064195 -0.000014728 31 1 0.000000585 -0.000010937 0.000020358 32 1 0.000003930 -0.000026129 -0.000010422 33 1 0.000012812 0.000014117 0.000007943 34 1 0.000030556 0.000013231 0.000018920 35 6 0.000056514 -0.000345765 -0.000140025 36 6 0.000228395 0.000252080 0.000214735 37 1 0.000004282 0.000026858 -0.000060060 38 1 -0.000041330 -0.000014050 -0.000066509 39 1 -0.000053292 0.000147380 -0.000120816 40 1 -0.000229496 -0.000056302 0.000196180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536875 RMS 0.000120876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640087 RMS 0.000112857 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 15 16 17 DE= -1.08D-04 DEPred=-1.04D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.1395D+00 4.7213D-01 Trust test= 1.04D+00 RLast= 1.57D-01 DXMaxT set to 6.78D-01 ITU= 1 1 1 -1 1 -1 1 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00336 0.00411 0.00736 0.00826 Eigenvalues --- 0.01059 0.01671 0.01750 0.01858 0.02122 Eigenvalues --- 0.02127 0.02159 0.02169 0.02178 0.02188 Eigenvalues --- 0.02194 0.02202 0.02206 0.02211 0.02214 Eigenvalues --- 0.02219 0.02223 0.02224 0.02234 0.02254 Eigenvalues --- 0.02277 0.02324 0.02361 0.02372 0.02383 Eigenvalues --- 0.02393 0.02405 0.02499 0.06037 0.06451 Eigenvalues --- 0.06536 0.07023 0.07978 0.14231 0.15230 Eigenvalues --- 0.15629 0.15971 0.15976 0.15990 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16012 0.16032 0.16043 Eigenvalues --- 0.16048 0.16222 0.16393 0.17656 0.20023 Eigenvalues --- 0.21971 0.21995 0.22005 0.22007 0.22028 Eigenvalues --- 0.22074 0.22832 0.23391 0.23528 0.23746 Eigenvalues --- 0.24842 0.25178 0.25538 0.25639 0.27186 Eigenvalues --- 0.30561 0.33340 0.34718 0.34967 0.35176 Eigenvalues --- 0.35567 0.35603 0.35639 0.35645 0.35669 Eigenvalues --- 0.35672 0.35674 0.35685 0.35751 0.35782 Eigenvalues --- 0.35790 0.35803 0.35830 0.35905 0.36410 Eigenvalues --- 0.38744 0.42253 0.42304 0.42554 0.42611 Eigenvalues --- 0.43795 0.44703 0.46078 0.46170 0.46468 Eigenvalues --- 0.46563 0.47165 0.47340 0.47560 0.47744 Eigenvalues --- 0.48044 0.49224 0.49421 0.54940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.27433057D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.10030 -1.26590 0.59617 -0.89542 -1.08716 RFO-DIIS coefs: 1.53417 0.35782 0.18441 -0.28665 -0.23775 Iteration 1 RMS(Cart)= 0.01511665 RMS(Int)= 0.00006634 Iteration 2 RMS(Cart)= 0.00009415 RMS(Int)= 0.00003468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46160 -0.00032 -0.00011 -0.00005 -0.00016 3.46145 R2 3.47204 -0.00019 0.00172 -0.00082 0.00090 3.47294 R3 3.52911 -0.00018 0.00024 -0.00039 -0.00015 3.52896 R4 3.18672 -0.00004 -0.00164 0.00209 0.00045 3.18718 R5 2.64550 -0.00011 0.00014 -0.00054 -0.00039 2.64511 R6 2.64155 0.00001 -0.00030 0.00058 0.00028 2.64183 R7 2.62772 0.00001 -0.00008 0.00006 -0.00001 2.62771 R8 2.04453 0.00005 0.00001 0.00005 0.00006 2.04459 R9 2.63035 0.00004 0.00009 -0.00009 -0.00000 2.63034 R10 2.04754 0.00000 0.00002 0.00000 0.00002 2.04756 R11 2.62881 0.00007 0.00004 0.00003 0.00007 2.62888 R12 2.04762 0.00000 0.00001 -0.00001 0.00000 2.04763 R13 2.62937 -0.00002 0.00008 -0.00006 0.00002 2.62939 R14 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04739 R15 2.04371 0.00012 0.00022 -0.00012 0.00010 2.04380 R16 2.64382 -0.00008 -0.00028 -0.00025 -0.00054 2.64328 R17 2.64000 0.00034 0.00072 0.00006 0.00077 2.64077 R18 2.62973 0.00004 -0.00001 0.00012 0.00011 2.62984 R19 2.04628 0.00024 0.00002 -0.00017 -0.00014 2.04613 R20 2.62894 0.00018 0.00048 -0.00011 0.00037 2.62932 R21 2.04758 0.00000 0.00004 -0.00003 0.00001 2.04758 R22 2.63045 0.00008 -0.00009 0.00014 0.00005 2.63050 R23 2.04744 0.00001 0.00002 -0.00001 0.00001 2.04746 R24 2.62825 0.00025 0.00065 -0.00015 0.00050 2.62874 R25 2.04753 0.00001 0.00004 -0.00003 0.00002 2.04754 R26 2.04647 -0.00013 -0.00034 0.00020 -0.00014 2.04633 R27 2.64285 -0.00002 -0.00015 0.00037 0.00023 2.64308 R28 2.63761 0.00005 0.00023 0.00023 0.00046 2.63808 R29 2.62956 0.00006 0.00021 -0.00003 0.00018 2.62974 R30 2.04733 0.00003 0.00000 -0.00006 -0.00006 2.04727 R31 2.63224 -0.00003 -0.00015 -0.00009 -0.00024 2.63200 R32 2.04809 0.00000 0.00002 -0.00001 0.00001 2.04809 R33 2.62975 0.00009 0.00025 -0.00004 0.00021 2.62996 R34 2.04774 0.00000 0.00003 -0.00003 -0.00001 2.04774 R35 2.63052 -0.00008 -0.00011 -0.00017 -0.00028 2.63024 R36 2.04789 0.00001 -0.00000 0.00001 0.00001 2.04790 R37 2.05059 -0.00004 -0.00007 -0.00003 -0.00010 2.05049 R38 2.85913 0.00000 0.00012 0.00044 0.00055 2.85968 R39 2.05116 0.00017 0.00056 -0.00001 0.00056 2.05172 R40 2.06870 -0.00001 0.00005 -0.00003 0.00002 2.06871 R41 2.07953 0.00007 -0.00037 0.00033 -0.00004 2.07949 R42 2.06804 0.00017 0.00019 0.00007 0.00027 2.06831 A1 1.91337 0.00001 -0.00358 0.00001 -0.00362 1.90975 A2 1.81902 -0.00004 0.00065 -0.00021 0.00051 1.81954 A3 1.88938 0.00014 -0.00129 0.00094 -0.00042 1.88896 A4 1.78138 -0.00001 -0.00282 0.00400 0.00106 1.78244 A5 1.94253 -0.00008 0.00548 -0.00215 0.00324 1.94577 A6 2.10863 -0.00003 0.00096 -0.00233 -0.00133 2.10730 A7 2.07528 0.00050 0.00208 -0.00032 0.00176 2.07704 A8 2.13294 -0.00064 -0.00223 0.00039 -0.00185 2.13109 A9 2.07493 0.00014 0.00015 -0.00007 0.00008 2.07501 A10 2.10315 -0.00008 -0.00023 0.00004 -0.00018 2.10297 A11 2.08068 0.00001 0.00052 -0.00032 0.00019 2.08088 A12 2.09933 0.00007 -0.00029 0.00029 -0.00000 2.09933 A13 2.09776 0.00001 0.00019 0.00008 0.00027 2.09803 A14 2.08836 -0.00000 -0.00019 0.00004 -0.00016 2.08821 A15 2.09706 -0.00001 0.00000 -0.00012 -0.00011 2.09694 A16 2.08908 0.00002 -0.00013 0.00005 -0.00008 2.08900 A17 2.09759 -0.00004 -0.00001 -0.00017 -0.00017 2.09741 A18 2.09652 0.00002 0.00014 0.00012 0.00026 2.09678 A19 2.09832 -0.00004 -0.00001 -0.00016 -0.00017 2.09816 A20 2.09716 0.00003 0.00013 0.00001 0.00014 2.09731 A21 2.08768 0.00001 -0.00012 0.00015 0.00003 2.08770 A22 2.10310 -0.00005 0.00001 0.00006 0.00008 2.10318 A23 2.10018 -0.00005 -0.00023 0.00018 -0.00004 2.10014 A24 2.07985 0.00010 0.00023 -0.00026 -0.00003 2.07982 A25 2.09715 -0.00050 0.00434 -0.00061 0.00379 2.10094 A26 2.10789 0.00047 -0.00361 0.00042 -0.00312 2.10477 A27 2.07532 0.00003 -0.00089 0.00042 -0.00044 2.07488 A28 2.10320 0.00003 0.00040 -0.00011 0.00028 2.10347 A29 2.09996 -0.00006 0.00035 -0.00040 -0.00004 2.09992 A30 2.07999 0.00002 -0.00075 0.00052 -0.00023 2.07976 A31 2.09689 0.00004 0.00049 -0.00025 0.00024 2.09712 A32 2.08911 -0.00004 -0.00057 0.00026 -0.00032 2.08879 A33 2.09718 0.00000 0.00008 -0.00000 0.00008 2.09726 A34 2.08959 -0.00000 -0.00051 0.00033 -0.00018 2.08941 A35 2.09686 -0.00003 0.00011 -0.00023 -0.00013 2.09673 A36 2.09673 0.00003 0.00041 -0.00009 0.00031 2.09704 A37 2.09745 -0.00002 -0.00016 -0.00009 -0.00025 2.09720 A38 2.09702 -0.00001 0.00024 -0.00008 0.00016 2.09718 A39 2.08871 0.00002 -0.00008 0.00017 0.00009 2.08880 A40 2.10381 -0.00008 0.00066 -0.00028 0.00037 2.10419 A41 2.09671 0.00006 -0.00050 0.00026 -0.00024 2.09647 A42 2.08267 0.00002 -0.00016 0.00002 -0.00014 2.08253 A43 2.16746 0.00009 0.00080 0.00087 0.00166 2.16912 A44 2.04065 -0.00008 -0.00067 -0.00031 -0.00098 2.03967 A45 2.07504 -0.00000 -0.00011 -0.00055 -0.00066 2.07438 A46 2.10283 0.00002 0.00008 0.00033 0.00041 2.10324 A47 2.09882 -0.00004 -0.00013 0.00008 -0.00005 2.09877 A48 2.08153 0.00002 0.00006 -0.00042 -0.00036 2.08117 A49 2.09650 -0.00002 0.00004 -0.00004 -0.00001 2.09650 A50 2.09151 -0.00001 -0.00013 -0.00010 -0.00023 2.09128 A51 2.09517 0.00003 0.00009 0.00015 0.00024 2.09541 A52 2.09133 -0.00001 -0.00010 -0.00010 -0.00020 2.09113 A53 2.09495 0.00003 0.00004 0.00026 0.00030 2.09525 A54 2.09689 -0.00002 0.00006 -0.00016 -0.00010 2.09679 A55 2.09317 0.00002 0.00006 0.00015 0.00020 2.09338 A56 2.09667 -0.00000 -0.00003 -0.00005 -0.00007 2.09659 A57 2.09332 -0.00002 -0.00003 -0.00010 -0.00013 2.09320 A58 2.10745 -0.00001 0.00003 0.00023 0.00026 2.10770 A59 2.07957 -0.00005 -0.00019 0.00014 -0.00006 2.07952 A60 2.09614 0.00005 0.00017 -0.00037 -0.00020 2.09594 A61 2.16487 -0.00041 0.00210 -0.00204 -0.00010 2.16477 A62 1.97982 -0.00005 -0.00456 0.00038 -0.00438 1.97545 A63 2.04815 0.00046 -0.00089 0.00151 0.00051 2.04866 A64 1.92061 0.00011 -0.00070 0.00080 0.00009 1.92071 A65 2.00723 0.00000 -0.00088 0.00058 -0.00027 2.00696 A66 1.95355 -0.00003 0.00191 -0.00103 0.00088 1.95443 A67 1.85889 -0.00003 0.00067 -0.00054 0.00014 1.85903 A68 1.85460 -0.00001 -0.00232 0.00148 -0.00087 1.85373 A69 1.86028 -0.00005 0.00112 -0.00122 -0.00006 1.86021 D1 -1.52347 -0.00012 -0.01602 0.00084 -0.01515 -1.53862 D2 1.60838 -0.00012 -0.01644 0.00030 -0.01610 1.59228 D3 2.86390 -0.00010 -0.01160 -0.00359 -0.01518 2.84871 D4 -0.28744 -0.00010 -0.01202 -0.00412 -0.01614 -0.30357 D5 0.59851 -0.00013 -0.01239 -0.00120 -0.01364 0.58487 D6 -2.55282 -0.00013 -0.01282 -0.00173 -0.01459 -2.56742 D7 -2.86586 0.00021 -0.00732 0.00031 -0.00697 -2.87283 D8 0.35722 0.00015 -0.00729 -0.00304 -0.01024 0.34698 D9 -0.94500 0.00016 -0.00914 0.00191 -0.00720 -0.95220 D10 2.27809 0.00010 -0.00910 -0.00144 -0.01047 2.26762 D11 1.32759 0.00007 -0.00648 0.00049 -0.00613 1.32146 D12 -1.73251 0.00002 -0.00644 -0.00286 -0.00940 -1.74191 D13 1.45596 -0.00009 0.00473 -0.00005 0.00468 1.46064 D14 -1.69445 -0.00004 0.00525 0.00114 0.00640 -1.68804 D15 -0.53568 -0.00009 0.00951 -0.00148 0.00804 -0.52764 D16 2.59709 -0.00003 0.01003 -0.00029 0.00977 2.60686 D17 -2.70086 0.00005 0.00421 -0.00053 0.00366 -2.69720 D18 0.43192 0.00010 0.00474 0.00067 0.00539 0.43730 D19 -3.01718 0.00022 -0.00228 0.00064 -0.00172 -3.01890 D20 0.58212 0.00008 0.00703 0.00054 0.00759 0.58971 D21 -0.91327 0.00027 -0.00431 -0.00006 -0.00448 -0.91775 D22 2.68603 0.00014 0.00500 -0.00016 0.00483 2.69086 D23 1.17396 0.00016 -0.00291 0.00178 -0.00109 1.17287 D24 -1.50993 0.00003 0.00640 0.00168 0.00822 -1.50171 D25 3.13885 0.00001 0.00095 -0.00111 -0.00015 3.13869 D26 -0.00982 0.00003 0.00156 0.00000 0.00157 -0.00825 D27 0.00667 0.00001 0.00138 -0.00060 0.00078 0.00745 D28 3.14119 0.00003 0.00199 0.00052 0.00250 -3.13950 D29 -3.13253 -0.00002 -0.00025 0.00075 0.00051 -3.13202 D30 0.01976 -0.00003 -0.00183 0.00221 0.00038 0.02015 D31 -0.00067 -0.00001 -0.00066 0.00022 -0.00043 -0.00111 D32 -3.13157 -0.00003 -0.00224 0.00168 -0.00056 -3.13213 D33 -0.00854 -0.00001 -0.00121 0.00049 -0.00072 -0.00926 D34 3.13601 0.00000 -0.00043 0.00033 -0.00010 3.13591 D35 3.14020 -0.00003 -0.00182 -0.00064 -0.00246 3.13774 D36 0.00157 -0.00002 -0.00104 -0.00079 -0.00184 -0.00027 D37 0.00431 0.00001 0.00030 0.00001 0.00030 0.00461 D38 -3.13837 0.00001 0.00080 -0.00039 0.00041 -3.13795 D39 -3.14026 0.00000 -0.00049 0.00017 -0.00032 -3.14058 D40 0.00026 -0.00000 0.00002 -0.00023 -0.00021 0.00004 D41 0.00168 -0.00002 0.00043 -0.00038 0.00004 0.00172 D42 3.13648 0.00001 0.00111 -0.00054 0.00057 3.13705 D43 -3.13884 -0.00001 -0.00008 0.00001 -0.00006 -3.13890 D44 -0.00403 0.00001 0.00060 -0.00014 0.00046 -0.00357 D45 -0.00348 0.00002 -0.00025 0.00027 0.00003 -0.00346 D46 3.12753 0.00003 0.00132 -0.00117 0.00015 3.12769 D47 -3.13832 -0.00001 -0.00092 0.00042 -0.00050 -3.13882 D48 -0.00731 0.00001 0.00064 -0.00101 -0.00037 -0.00768 D49 -3.05179 -0.00002 -0.00142 -0.00332 -0.00470 -3.05649 D50 0.09833 0.00003 -0.00223 -0.00341 -0.00561 0.09273 D51 0.00982 0.00005 -0.00158 -0.00004 -0.00161 0.00821 D52 -3.12324 0.00010 -0.00239 -0.00013 -0.00252 -3.12576 D53 3.06419 -0.00002 0.00158 0.00251 0.00415 3.06834 D54 -0.07921 -0.00002 0.00050 0.00401 0.00457 -0.07464 D55 0.00309 -0.00005 0.00149 -0.00075 0.00073 0.00382 D56 -3.14031 -0.00005 0.00042 0.00076 0.00115 -3.13916 D57 -0.01388 -0.00003 0.00029 0.00088 0.00117 -0.01271 D58 3.13310 0.00002 0.00056 0.00005 0.00060 3.13370 D59 3.11928 -0.00008 0.00109 0.00097 0.00207 3.12135 D60 -0.01693 -0.00003 0.00136 0.00013 0.00150 -0.01543 D61 0.00490 -0.00000 0.00111 -0.00094 0.00016 0.00507 D62 -3.13390 0.00003 0.00059 -0.00075 -0.00016 -3.13406 D63 3.14109 -0.00005 0.00084 -0.00010 0.00074 -3.14136 D64 0.00229 -0.00001 0.00032 0.00009 0.00041 0.00270 D65 0.00797 0.00000 -0.00120 0.00016 -0.00105 0.00692 D66 -3.13476 0.00002 -0.00103 -0.00021 -0.00123 -3.13599 D67 -3.13642 -0.00003 -0.00068 -0.00003 -0.00072 -3.13714 D68 0.00404 -0.00001 -0.00051 -0.00040 -0.00090 0.00314 D69 -0.01200 0.00003 -0.00012 0.00069 0.00059 -0.01141 D70 3.13139 0.00002 0.00095 -0.00080 0.00018 3.13156 D71 3.13072 0.00000 -0.00028 0.00106 0.00078 3.13149 D72 -0.00908 0.00000 0.00079 -0.00044 0.00036 -0.00872 D73 -3.14136 0.00007 0.00184 -0.00074 0.00110 -3.14027 D74 0.00239 0.00004 -0.00063 0.00178 0.00114 0.00352 D75 0.00921 0.00001 0.00129 -0.00195 -0.00066 0.00855 D76 -3.13023 -0.00002 -0.00119 0.00056 -0.00062 -3.13085 D77 3.13842 -0.00005 -0.00161 0.00046 -0.00116 3.13726 D78 -0.01023 -0.00005 -0.00046 -0.00066 -0.00112 -0.01135 D79 -0.01150 0.00000 -0.00111 0.00160 0.00048 -0.01102 D80 3.12304 0.00000 0.00004 0.00048 0.00052 3.12355 D81 -0.00271 -0.00001 -0.00089 0.00136 0.00047 -0.00224 D82 3.14120 -0.00001 -0.00111 0.00143 0.00032 3.14153 D83 3.13674 0.00002 0.00157 -0.00113 0.00043 3.13717 D84 -0.00253 0.00002 0.00134 -0.00106 0.00028 -0.00224 D85 -0.00166 0.00000 0.00027 -0.00038 -0.00010 -0.00177 D86 -3.13727 0.00000 0.00035 -0.00060 -0.00025 -3.13753 D87 3.13760 0.00000 0.00050 -0.00045 0.00005 3.13765 D88 0.00199 0.00001 0.00057 -0.00068 -0.00010 0.00189 D89 -0.00059 0.00001 -0.00009 0.00002 -0.00008 -0.00066 D90 -3.13483 -0.00001 -0.00035 -0.00019 -0.00054 -3.13538 D91 3.13502 0.00001 -0.00017 0.00024 0.00008 3.13509 D92 0.00077 -0.00001 -0.00043 0.00004 -0.00039 0.00038 D93 0.00728 -0.00001 0.00052 -0.00064 -0.00012 0.00716 D94 -3.12720 -0.00001 -0.00064 0.00049 -0.00015 -3.12735 D95 3.14153 0.00001 0.00078 -0.00043 0.00035 -3.14130 D96 0.00706 0.00001 -0.00038 0.00070 0.00032 0.00738 D97 2.81006 -0.00003 0.01365 0.00036 0.01396 2.82401 D98 -1.37424 0.00001 0.01343 0.00066 0.01402 -1.36022 D99 0.75202 -0.00008 0.01588 -0.00135 0.01443 0.76645 D100 -0.80555 -0.00003 0.00289 0.00015 0.00313 -0.80242 D101 1.29334 0.00002 0.00267 0.00044 0.00319 1.29653 D102 -2.86359 -0.00007 0.00512 -0.00157 0.00360 -2.85999 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.073374 0.001800 NO RMS Displacement 0.015120 0.001200 NO Predicted change in Energy=-1.549418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.040833 -0.159285 0.009724 2 6 0 -0.097812 -0.053237 1.833107 3 6 0 1.039968 -0.284564 2.614897 4 6 0 0.970566 -0.208676 4.001612 5 6 0 -0.231876 0.109728 4.626265 6 6 0 -1.366461 0.346573 3.856918 7 6 0 -1.301496 0.263885 2.469482 8 1 0 -2.196903 0.438542 1.888574 9 1 0 -2.307386 0.590857 4.335263 10 1 0 -0.284510 0.172018 5.706749 11 1 0 1.858573 -0.395496 4.593695 12 1 0 1.974849 -0.528470 2.127948 13 6 0 0.531171 1.479509 -0.662166 14 6 0 0.395026 1.753868 -2.026986 15 6 0 0.858090 2.954838 -2.556073 16 6 0 1.448943 3.902557 -1.726227 17 6 0 1.580465 3.641800 -0.365208 18 6 0 1.130746 2.435606 0.161979 19 1 0 1.248353 2.243112 1.221097 20 1 0 2.034735 4.376867 0.288488 21 1 0 1.803013 4.840372 -2.137374 22 1 0 0.752214 3.150134 -3.616589 23 1 0 -0.079173 1.035806 -2.684181 24 6 0 -1.725317 -0.311544 -0.577546 25 6 0 -2.585441 0.773158 -0.777160 26 6 0 -3.890070 0.568755 -1.216147 27 6 0 -4.350055 -0.722398 -1.463546 28 6 0 -3.500498 -1.808048 -1.272529 29 6 0 -2.195221 -1.600400 -0.836167 30 1 0 -1.526743 -2.444052 -0.699146 31 1 0 -3.851315 -2.814396 -1.469009 32 1 0 -5.364984 -0.879958 -1.808964 33 1 0 -4.547132 1.417351 -1.367099 34 1 0 -2.241213 1.783749 -0.593053 35 6 0 1.179163 -1.346113 -0.364702 36 6 0 1.684410 -1.623636 -1.763887 37 1 0 2.621430 -2.187926 -1.719490 38 1 0 0.998991 -2.204918 -2.398889 39 1 0 1.908669 -0.701355 -2.308905 40 1 0 1.184121 -2.171367 0.340793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831719 0.000000 3 C 2.793007 1.399732 0.000000 4 C 4.099025 2.422396 1.390523 0.000000 5 C 4.632406 2.801118 2.412189 1.391919 0.000000 6 C 4.127622 2.421803 2.780621 2.406436 1.391142 7 C 2.833960 1.397997 2.409231 2.780827 2.412377 8 H 2.982437 2.156643 3.395256 3.862212 3.385913 9 H 4.978667 3.399685 3.864039 3.390508 2.150328 10 H 5.715916 3.884674 3.394445 2.151193 1.083557 11 H 4.936878 3.400798 2.144310 1.083522 2.150880 12 H 2.891986 2.146788 1.081948 2.149761 3.393894 13 C 1.837801 2.995216 3.756323 4.979343 5.515980 14 C 2.816699 4.290552 5.110600 6.366068 6.882002 15 C 4.116914 5.406216 6.104566 7.281738 7.801836 16 C 4.636255 5.541626 6.045213 7.066769 7.587151 17 C 4.118166 4.615464 4.958780 5.853825 6.377689 18 C 2.818608 3.239809 3.663928 4.664833 5.215006 19 H 2.949074 2.731288 2.894002 3.717485 4.282239 20 H 4.962865 5.153584 5.303836 5.995578 6.493251 21 H 5.719430 6.582193 7.030739 7.992059 8.500975 22 H 4.960692 6.378348 7.121192 8.328642 8.840653 23 H 2.949537 4.646747 5.574592 6.881171 7.370452 24 C 1.867446 2.920060 4.223650 5.314796 5.430239 25 C 2.895850 3.699287 5.076260 6.037039 5.930971 26 C 4.181482 4.905716 6.301612 7.173227 6.908463 27 C 4.665567 5.421925 6.773311 7.644663 7.398489 28 C 4.111401 4.929768 6.168380 7.096827 7.011243 29 C 2.791466 3.730666 4.909961 5.946697 6.051234 30 H 2.860062 3.764326 4.715323 5.773264 6.046361 31 H 4.938125 5.711108 6.855872 7.743901 7.668325 32 H 5.748901 6.456877 7.806949 8.622796 8.290987 33 H 5.042900 5.674540 7.068839 7.868418 7.500115 34 H 3.057198 3.722223 5.033390 5.949473 5.837899 35 C 1.686581 2.851764 3.166113 4.516854 5.387045 36 C 2.826901 4.310549 4.624085 5.979353 6.892804 37 H 3.710128 4.957028 4.991064 6.274854 7.327290 38 H 3.302136 4.872628 5.369124 6.704641 7.498361 39 H 3.026333 4.647826 5.017188 6.398858 7.303175 40 H 2.337774 2.890818 2.958438 4.159250 5.057046 6 7 8 9 10 6 C 0.000000 7 C 1.391415 0.000000 8 H 2.138334 1.081533 0.000000 9 H 1.083434 2.144729 2.453914 0.000000 10 H 2.150108 3.394495 4.278638 2.479603 0.000000 11 H 3.390332 3.864336 4.945724 4.288927 2.480677 12 H 3.862563 3.388053 4.289047 4.945975 4.289895 13 C 5.030573 3.826699 3.877147 5.815617 6.552705 14 C 6.301083 5.031547 4.876452 7.009553 7.923047 15 C 7.271735 6.096002 5.951437 7.943498 8.793398 16 C 7.193263 6.197486 6.193414 7.862508 8.495347 17 C 6.113039 5.267968 5.441407 6.820416 7.237830 18 C 4.924700 3.994589 4.247663 5.713156 6.153962 19 H 4.169133 3.460857 3.946110 5.007121 5.173024 20 H 6.367504 5.727460 5.998119 7.040190 7.239972 21 H 8.134577 7.197592 7.182179 8.766344 9.363842 22 H 8.258453 7.041905 6.808586 8.896235 9.842185 23 H 6.702099 5.352587 5.074602 7.378042 8.437772 24 C 4.497374 3.129717 2.620452 5.028800 6.465456 25 C 4.810672 3.528252 2.714602 5.123223 6.906282 26 C 5.670445 4.514147 3.538793 5.772653 7.815622 27 C 6.192888 5.072985 4.149765 6.286757 8.291066 28 C 5.958836 4.809487 4.091344 6.214948 7.935588 29 C 5.148067 3.898926 3.403161 5.617640 7.042871 30 H 5.345184 4.174190 3.931254 5.930037 7.030110 31 H 6.673209 5.611515 4.959037 6.904276 8.551740 32 H 7.042356 6.010443 5.044499 7.018812 9.132569 33 H 6.209153 5.155967 4.132922 6.181948 8.352253 34 H 4.757406 3.545727 2.823122 5.071062 6.790720 35 C 5.212242 4.096140 4.433968 6.164215 6.427252 36 C 6.692009 5.513600 5.714686 7.618270 7.931672 37 H 7.309124 6.240850 6.567556 8.287032 8.316420 38 H 7.158253 5.923535 5.965229 8.006078 8.543920 39 H 7.059887 5.836936 5.981130 7.974327 8.356046 40 H 5.020819 4.079223 4.542970 5.981329 6.036706 11 12 13 14 15 11 H 0.000000 12 H 2.472067 0.000000 13 C 5.736002 3.728393 0.000000 14 C 7.113027 4.996837 1.398765 0.000000 15 C 7.958950 5.943117 2.422882 1.391650 0.000000 16 C 7.653919 5.896206 2.801017 2.412066 1.391374 17 C 6.400612 4.874681 2.421716 2.780479 2.406997 18 C 5.308953 3.655583 1.397435 2.407825 2.780602 19 H 4.325395 3.005302 2.155021 3.393754 3.863401 20 H 6.429719 5.239230 3.399872 3.863960 3.390897 21 H 8.527878 6.859079 3.884485 3.394278 2.150216 22 H 9.011343 6.930128 3.401245 2.145689 1.083534 23 H 7.666223 5.461003 2.158226 1.082767 2.139524 24 C 6.292301 4.588898 2.882147 3.295855 4.610620 25 C 7.068316 5.561486 3.197722 3.377431 4.447714 26 C 8.229881 6.839893 4.547938 4.519292 5.480311 27 C 8.680098 7.276046 5.414515 5.381928 6.468419 28 C 8.070163 6.571147 5.237836 5.332125 6.582542 29 C 6.882474 5.227283 4.116957 4.402107 5.747258 30 H 6.608412 4.891120 4.430656 4.804049 6.187376 31 H 8.672386 7.218569 6.188279 6.261932 7.526238 32 H 9.664809 8.336424 6.453440 6.337373 7.347822 33 H 8.935913 7.651000 5.127373 4.997361 5.744035 34 H 6.961301 5.524978 2.789884 3.001136 3.851049 35 C 5.094210 2.741342 2.914193 3.603879 4.837704 36 C 6.477462 4.053409 3.489020 3.624812 4.719405 37 H 6.606896 4.239651 4.351689 4.537528 5.500660 38 H 7.273866 4.924940 4.100008 4.021824 5.164072 39 H 6.909555 4.440712 3.060297 2.898053 3.812159 40 H 4.657874 2.553093 3.842026 4.651507 5.897127 16 17 18 19 20 16 C 0.000000 17 C 1.392001 0.000000 18 C 2.412161 1.391071 0.000000 19 H 3.388320 2.140792 1.082874 0.000000 20 H 2.151093 1.083514 2.145156 2.457858 0.000000 21 H 1.083469 2.150971 3.394388 4.281674 2.480592 22 H 2.150590 3.391049 3.864119 4.946923 4.289447 23 H 3.386899 3.863062 3.394698 4.297803 4.946520 24 C 5.399449 5.157734 4.031232 4.313247 6.072002 25 C 5.193276 5.074799 4.178009 4.566374 5.955531 26 C 6.315019 6.332018 5.531089 5.928492 7.202010 27 C 7.422101 7.444706 6.531041 6.880678 8.356894 28 C 7.570589 7.506015 6.443200 6.721729 8.445635 29 C 6.659931 6.477521 5.324255 5.555459 7.408448 30 H 7.084423 6.841335 5.622708 5.775638 7.757866 31 H 8.560161 8.509118 7.419135 7.669528 9.457729 32 H 8.325197 8.412491 7.554607 7.916506 9.316081 33 H 6.500626 6.595408 5.967681 6.400647 7.404099 34 H 4.403485 4.255525 3.516404 3.959700 5.077904 35 C 5.429096 5.004031 3.818526 3.924549 5.823329 36 C 5.531335 5.449030 4.526914 4.904285 6.351456 37 H 6.202319 6.074816 5.209521 5.492403 6.890043 38 H 6.160859 6.217563 5.301874 5.740335 7.184334 39 H 4.663354 4.769557 4.068287 4.644008 5.705320 40 H 6.421469 5.869280 4.610751 4.501854 6.603457 21 22 23 24 25 21 H 0.000000 22 H 2.479750 0.000000 23 H 4.279761 2.455805 0.000000 24 C 6.436181 5.230407 2.993836 0.000000 25 C 6.136036 4.985209 3.160236 1.398656 0.000000 26 C 7.176807 5.828931 4.110498 2.422580 1.391598 27 C 8.322181 6.757606 4.777202 2.800543 2.412815 28 C 8.548489 6.940010 4.667518 2.423590 2.783045 29 C 7.691720 6.243853 3.852583 1.396010 2.406144 30 H 8.137482 6.708207 4.259722 2.145182 3.387827 31 H 9.540106 7.834552 5.525373 3.402769 3.866734 32 H 9.176613 7.545149 5.689987 3.884155 3.394595 33 H 7.254980 6.012138 4.673642 3.402221 2.147381 34 H 5.299400 4.468712 3.099460 2.157926 1.083367 35 C 6.465614 5.565366 3.554847 3.090573 4.339779 36 C 6.475875 5.204841 3.321113 3.841253 4.994985 37 H 7.088117 5.965554 4.314665 4.870221 6.063622 38 H 7.095841 5.497297 3.427261 3.784707 4.934277 39 H 5.545388 4.228640 2.666473 4.044182 4.971665 40 H 7.462495 6.645735 4.586102 3.573110 4.912193 26 27 28 29 30 26 C 0.000000 27 C 1.392792 0.000000 28 C 2.409178 1.391715 0.000000 29 C 2.778872 2.409938 1.391861 0.000000 30 H 3.863886 3.394038 2.151506 1.085075 0.000000 31 H 3.392809 2.150634 1.083704 2.148702 2.476586 32 H 2.150716 1.083615 2.150680 3.393047 4.290709 33 H 1.083804 2.150969 3.392283 3.862667 4.947661 34 H 2.140837 3.389063 3.866328 3.393183 4.289059 35 C 5.485326 5.671749 4.789234 3.416638 2.939260 36 C 6.015099 6.108780 5.211402 3.989078 3.481129 37 H 7.088884 7.128456 6.149966 4.932096 4.279491 38 H 5.744132 5.628945 4.655276 3.607011 3.053792 39 H 6.035948 6.315592 5.617645 4.451870 4.174970 40 H 5.973252 5.998520 4.967943 3.623698 2.916266 31 32 33 34 35 31 H 0.000000 32 H 2.479680 0.000000 33 H 4.289782 2.478257 0.000000 34 H 4.950017 4.281556 2.459808 0.000000 35 C 5.355470 6.717817 6.436769 4.641892 0.000000 36 C 5.670019 7.088656 6.945297 5.328381 1.513279 37 H 6.507814 8.093306 8.031841 6.378743 2.150403 38 H 4.976104 6.527152 6.704096 5.446966 2.215384 39 H 6.192559 7.293002 6.859539 5.132389 2.174354 40 H 5.389293 7.012843 6.974457 5.314878 1.085721 36 37 38 39 40 36 C 0.000000 37 H 1.094715 0.000000 38 H 1.100416 1.759029 0.000000 39 H 1.094503 1.750808 1.759634 0.000000 40 H 2.231586 2.512150 2.746135 3.115574 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 -0.051698 0.052574 0.765014 2 6 0 -1.773602 0.020014 0.141171 3 6 0 -2.737567 0.818727 0.767332 4 6 0 -4.053143 0.820503 0.316987 5 6 0 -4.422126 0.034133 -0.770630 6 6 0 -3.469472 -0.758647 -1.402474 7 6 0 -2.154022 -0.767995 -0.949112 8 1 0 -1.430187 -1.400516 -1.444789 9 1 0 -3.749126 -1.376932 -2.247072 10 1 0 -5.446712 0.038528 -1.123192 11 1 0 -4.789332 1.440044 0.815201 12 1 0 -2.448667 1.432228 1.610400 13 6 0 0.877082 1.397928 -0.074573 14 6 0 2.274379 1.432960 -0.020924 15 6 0 2.976052 2.502874 -0.568310 16 6 0 2.291763 3.543178 -1.189146 17 6 0 0.901670 3.512261 -1.255123 18 6 0 0.198866 2.450142 -0.695616 19 1 0 -0.882796 2.444555 -0.746522 20 1 0 0.361758 4.315982 -1.741465 21 1 0 2.838795 4.372551 -1.621350 22 1 0 4.058024 2.519617 -0.512623 23 1 0 2.824059 0.622887 0.441694 24 6 0 0.730492 -1.478372 0.035810 25 6 0 1.273437 -1.548902 -1.251231 26 6 0 1.836757 -2.733323 -1.716380 27 6 0 1.866622 -3.861077 -0.899588 28 6 0 1.333265 -3.799780 0.384407 29 6 0 0.773082 -2.612970 0.848039 30 1 0 0.368501 -2.558708 1.853403 31 1 0 1.359001 -4.672543 1.026306 32 1 0 2.308944 -4.781686 -1.261599 33 1 0 2.254268 -2.775566 -2.715645 34 1 0 1.261488 -0.679154 -1.897048 35 6 0 -0.099841 0.284131 2.434929 36 6 0 1.124262 0.519397 3.292970 37 1 0 0.831010 0.953646 4.254132 38 1 0 1.710929 -0.382663 3.523241 39 1 0 1.815603 1.232799 2.833576 40 1 0 -0.957825 -0.184775 2.906926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971513 0.2861990 0.2003870 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 1713.2309801265 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.27D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.84D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999948 -0.002125 0.000170 -0.009989 Ang= -1.17 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. Inv3: Mode=1 IEnd= 26498352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2744 153. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2062 1901. Error on total polarization charges = 0.01958 SCF Done: E(RB3LYP) = -1115.11725498 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000189329 0.000348451 0.000011567 2 6 0.000126131 -0.000035712 -0.000032211 3 6 -0.000057564 -0.000113316 0.000037990 4 6 -0.000005132 -0.000000351 0.000052411 5 6 0.000023503 0.000014784 -0.000015019 6 6 -0.000026969 -0.000014295 -0.000054614 7 6 -0.000030754 0.000110163 -0.000073311 8 1 -0.000035619 0.000025999 -0.000108557 9 1 -0.000000100 -0.000001137 -0.000002491 10 1 0.000004310 0.000005783 0.000002505 11 1 -0.000002567 -0.000005017 0.000002654 12 1 -0.000010568 0.000012704 -0.000048443 13 6 0.000337295 -0.000187563 0.000519763 14 6 -0.000153239 -0.000108141 0.000036952 15 6 0.000101033 -0.000089612 -0.000020581 16 6 0.000009362 0.000012017 0.000002422 17 6 0.000038722 -0.000068084 -0.000074316 18 6 0.000114160 0.000143853 0.000096217 19 1 -0.000065730 0.000084458 -0.000106167 20 1 -0.000018971 0.000014425 -0.000003105 21 1 -0.000033040 0.000013724 -0.000005151 22 1 -0.000021880 0.000009730 0.000009532 23 1 -0.000336750 -0.000140989 -0.000124099 24 6 -0.000018585 0.000016834 -0.000120361 25 6 0.000149010 -0.000044194 -0.000014039 26 6 -0.000039219 -0.000032892 0.000019574 27 6 -0.000014882 0.000047302 0.000034213 28 6 0.000056738 -0.000005220 0.000007704 29 6 -0.000014275 -0.000069223 0.000009787 30 1 0.000041425 0.000042641 -0.000020458 31 1 0.000004425 -0.000006844 0.000005446 32 1 0.000003240 -0.000010486 -0.000012065 33 1 0.000005551 0.000001547 0.000010287 34 1 0.000061947 0.000031798 0.000021057 35 6 0.000035757 -0.000332735 -0.000149769 36 6 0.000196548 0.000250139 0.000222698 37 1 -0.000049489 0.000022554 -0.000001723 38 1 -0.000015131 -0.000051537 -0.000114254 39 1 -0.000148187 0.000163428 -0.000012512 40 1 -0.000021178 -0.000054988 0.000010467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519763 RMS 0.000106447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001121324 RMS 0.000155020 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 15 16 17 18 DE= 1.07D-05 DEPred=-1.55D-05 R=-6.92D-01 Trust test=-6.92D-01 RLast= 5.59D-02 DXMaxT set to 3.39D-01 ITU= -1 1 1 1 -1 1 -1 1 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00287 0.00365 0.00558 0.00753 Eigenvalues --- 0.01057 0.01674 0.01748 0.01851 0.02117 Eigenvalues --- 0.02130 0.02154 0.02168 0.02177 0.02192 Eigenvalues --- 0.02195 0.02203 0.02208 0.02212 0.02214 Eigenvalues --- 0.02221 0.02223 0.02224 0.02233 0.02260 Eigenvalues --- 0.02273 0.02325 0.02360 0.02371 0.02383 Eigenvalues --- 0.02393 0.02405 0.02494 0.06164 0.06453 Eigenvalues --- 0.06606 0.07025 0.08094 0.13140 0.15151 Eigenvalues --- 0.15956 0.15967 0.15977 0.15981 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16011 0.16041 0.16044 Eigenvalues --- 0.16093 0.16260 0.16483 0.19728 0.20172 Eigenvalues --- 0.21972 0.21999 0.22003 0.22013 0.22047 Eigenvalues --- 0.22113 0.22734 0.23466 0.23528 0.23937 Eigenvalues --- 0.24981 0.25187 0.25543 0.26564 0.27610 Eigenvalues --- 0.30556 0.33440 0.34730 0.34959 0.35173 Eigenvalues --- 0.35569 0.35628 0.35639 0.35645 0.35669 Eigenvalues --- 0.35674 0.35675 0.35685 0.35751 0.35782 Eigenvalues --- 0.35793 0.35806 0.35831 0.35916 0.36403 Eigenvalues --- 0.38846 0.42244 0.42310 0.42538 0.42629 Eigenvalues --- 0.43838 0.44577 0.46077 0.46111 0.46472 Eigenvalues --- 0.46604 0.47149 0.47333 0.47552 0.47741 Eigenvalues --- 0.47996 0.49247 0.49471 0.55011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.61182110D-04. 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 21 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.66525 0.01122 0.00000 0.26162 0.00000 En-DIIS coefs: 0.06190 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06484697 RMS(Int)= 0.00118721 Iteration 2 RMS(Cart)= 0.00196861 RMS(Int)= 0.00004223 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00004222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46145 -0.00024 -0.00094 0.00200 0.00106 3.46251 R2 3.47294 -0.00041 -0.00192 -0.00058 -0.00250 3.47044 R3 3.52896 -0.00020 -0.00091 0.00164 0.00072 3.52969 R4 3.18718 0.00001 -0.00038 -0.00025 -0.00062 3.18655 R5 2.64511 -0.00006 -0.00007 -0.00077 -0.00084 2.64427 R6 2.64183 -0.00005 0.00009 0.00068 0.00077 2.64261 R7 2.62771 0.00004 0.00002 0.00030 0.00032 2.62803 R8 2.04459 0.00001 0.00012 -0.00005 0.00008 2.04466 R9 2.63034 0.00003 0.00001 -0.00028 -0.00027 2.63007 R10 2.04756 -0.00000 -0.00002 0.00006 0.00004 2.04760 R11 2.62888 0.00005 0.00003 0.00024 0.00027 2.62914 R12 2.04763 0.00000 -0.00000 0.00002 0.00001 2.04764 R13 2.62939 -0.00006 -0.00002 -0.00038 -0.00040 2.62900 R14 2.04739 -0.00000 -0.00001 0.00002 0.00001 2.04740 R15 2.04380 0.00009 0.00003 -0.00010 -0.00007 2.04373 R16 2.64328 0.00003 0.00051 -0.00169 -0.00117 2.64211 R17 2.64077 0.00009 -0.00069 0.00104 0.00035 2.64112 R18 2.62984 -0.00006 -0.00043 0.00101 0.00057 2.63041 R19 2.04613 0.00032 0.00058 0.00016 0.00074 2.04688 R20 2.62932 0.00001 0.00012 -0.00051 -0.00039 2.62893 R21 2.04758 -0.00001 -0.00001 -0.00001 -0.00002 2.04756 R22 2.63050 0.00005 -0.00024 0.00087 0.00063 2.63113 R23 2.04746 0.00000 -0.00000 0.00005 0.00004 2.04750 R24 2.62874 0.00003 0.00009 -0.00053 -0.00044 2.62831 R25 2.04754 -0.00000 -0.00001 -0.00001 -0.00002 2.04753 R26 2.04633 -0.00013 -0.00003 0.00001 -0.00002 2.04631 R27 2.64308 -0.00017 -0.00015 0.00042 0.00027 2.64335 R28 2.63808 -0.00004 -0.00038 0.00006 -0.00032 2.63776 R29 2.62974 0.00002 -0.00009 -0.00009 -0.00018 2.62956 R30 2.04727 0.00005 0.00015 0.00018 0.00033 2.04759 R31 2.63200 0.00001 0.00013 0.00002 0.00014 2.63214 R32 2.04809 -0.00000 -0.00001 0.00001 0.00000 2.04810 R33 2.62996 0.00005 -0.00001 -0.00006 -0.00007 2.62989 R34 2.04774 0.00000 0.00000 -0.00001 -0.00001 2.04773 R35 2.63024 -0.00006 0.00002 0.00003 0.00005 2.63029 R36 2.04790 0.00000 0.00001 0.00001 0.00002 2.04793 R37 2.05049 -0.00001 0.00001 -0.00001 -0.00000 2.05049 R38 2.85968 -0.00016 -0.00074 -0.00040 -0.00114 2.85854 R39 2.05172 0.00005 -0.00092 0.00104 0.00012 2.05183 R40 2.06871 -0.00005 -0.00035 0.00043 0.00008 2.06879 R41 2.07949 0.00010 0.00042 -0.00022 0.00020 2.07969 R42 2.06831 0.00011 0.00037 -0.00014 0.00023 2.06854 A1 1.90975 0.00024 0.00184 0.00136 0.00321 1.91296 A2 1.81954 -0.00020 0.00044 -0.00263 -0.00221 1.81733 A3 1.88896 0.00028 0.00376 0.00174 0.00550 1.89446 A4 1.78244 -0.00002 -0.00045 0.00167 0.00124 1.78368 A5 1.94577 -0.00034 -0.00244 -0.00609 -0.00851 1.93727 A6 2.10730 0.00007 -0.00286 0.00408 0.00123 2.10853 A7 2.07704 0.00038 -0.00092 0.00303 0.00211 2.07914 A8 2.13109 -0.00050 0.00065 -0.00262 -0.00197 2.12913 A9 2.07501 0.00013 0.00027 -0.00046 -0.00018 2.07483 A10 2.10297 -0.00007 -0.00006 0.00017 0.00011 2.10308 A11 2.08088 -0.00001 0.00013 -0.00128 -0.00115 2.07973 A12 2.09933 0.00009 -0.00008 0.00113 0.00105 2.10038 A13 2.09803 -0.00002 -0.00019 0.00029 0.00010 2.09813 A14 2.08821 0.00002 0.00018 -0.00020 -0.00002 2.08819 A15 2.09694 0.00001 0.00002 -0.00010 -0.00008 2.09686 A16 2.08900 0.00003 0.00026 -0.00034 -0.00007 2.08892 A17 2.09741 -0.00002 -0.00019 0.00006 -0.00013 2.09729 A18 2.09678 -0.00001 -0.00008 0.00028 0.00020 2.09697 A19 2.09816 -0.00002 -0.00006 -0.00005 -0.00011 2.09805 A20 2.09731 0.00001 -0.00006 0.00009 0.00003 2.09734 A21 2.08770 0.00001 0.00013 -0.00005 0.00008 2.08778 A22 2.10318 -0.00004 -0.00022 0.00037 0.00015 2.10333 A23 2.10014 -0.00005 -0.00027 0.00060 0.00033 2.10047 A24 2.07982 0.00009 0.00048 -0.00097 -0.00049 2.07933 A25 2.10094 -0.00112 -0.00724 0.00736 0.00012 2.10106 A26 2.10477 0.00099 0.00662 -0.00817 -0.00156 2.10321 A27 2.07488 0.00013 0.00066 0.00037 0.00103 2.07591 A28 2.10347 -0.00003 -0.00020 -0.00015 -0.00035 2.10312 A29 2.09992 -0.00002 -0.00031 -0.00029 -0.00060 2.09932 A30 2.07976 0.00005 0.00050 0.00044 0.00095 2.08071 A31 2.09712 -0.00002 -0.00034 0.00000 -0.00034 2.09679 A32 2.08879 0.00001 0.00045 -0.00028 0.00017 2.08896 A33 2.09726 0.00001 -0.00011 0.00028 0.00017 2.09742 A34 2.08941 0.00004 0.00029 0.00016 0.00045 2.08986 A35 2.09673 -0.00003 -0.00019 -0.00019 -0.00038 2.09635 A36 2.09704 -0.00001 -0.00010 0.00002 -0.00007 2.09697 A37 2.09720 0.00006 0.00023 -0.00040 -0.00017 2.09703 A38 2.09718 -0.00004 -0.00016 0.00005 -0.00011 2.09707 A39 2.08880 -0.00002 -0.00007 0.00035 0.00028 2.08908 A40 2.10419 -0.00017 -0.00064 0.00000 -0.00064 2.10355 A41 2.09647 0.00012 0.00038 -0.00059 -0.00021 2.09626 A42 2.08253 0.00005 0.00026 0.00059 0.00084 2.08338 A43 2.16912 -0.00012 -0.00176 0.00335 0.00158 2.17070 A44 2.03967 -0.00001 0.00126 -0.00257 -0.00130 2.03837 A45 2.07438 0.00013 0.00050 -0.00076 -0.00026 2.07412 A46 2.10324 -0.00005 -0.00018 0.00044 0.00026 2.10350 A47 2.09877 -0.00002 -0.00026 0.00020 -0.00005 2.09872 A48 2.08117 0.00008 0.00044 -0.00064 -0.00021 2.08097 A49 2.09650 -0.00002 -0.00017 0.00004 -0.00012 2.09637 A50 2.09128 -0.00000 0.00015 -0.00026 -0.00011 2.09116 A51 2.09541 0.00002 0.00002 0.00022 0.00024 2.09565 A52 2.09113 0.00001 0.00016 -0.00025 -0.00009 2.09104 A53 2.09525 0.00001 -0.00001 0.00021 0.00020 2.09545 A54 2.09679 -0.00002 -0.00015 0.00004 -0.00011 2.09668 A55 2.09338 -0.00002 -0.00003 0.00011 0.00009 2.09346 A56 2.09659 0.00002 -0.00004 0.00007 0.00002 2.09662 A57 2.09320 0.00000 0.00007 -0.00018 -0.00011 2.09309 A58 2.10770 -0.00005 -0.00029 0.00042 0.00013 2.10783 A59 2.07952 -0.00003 -0.00050 -0.00011 -0.00061 2.07890 A60 2.09594 0.00008 0.00078 -0.00030 0.00048 2.09642 A61 2.16477 -0.00065 0.00039 -0.00793 -0.00721 2.15756 A62 1.97545 0.00031 0.00564 -0.00010 0.00589 1.98134 A63 2.04866 0.00034 0.00422 -0.00030 0.00428 2.05294 A64 1.92071 0.00003 -0.00070 0.00340 0.00271 1.92341 A65 2.00696 0.00012 0.00086 -0.00008 0.00077 2.00773 A66 1.95443 -0.00020 0.00065 -0.00445 -0.00380 1.95063 A67 1.85903 -0.00004 -0.00094 0.00081 -0.00013 1.85891 A68 1.85373 0.00011 0.00188 0.00025 0.00213 1.85586 A69 1.86021 -0.00002 -0.00173 0.00024 -0.00149 1.85872 D1 -1.53862 -0.00006 0.01767 -0.06315 -0.04548 -1.58409 D2 1.59228 -0.00007 0.01893 -0.06826 -0.04933 1.54295 D3 2.84871 -0.00004 0.01726 -0.06436 -0.04711 2.80161 D4 -0.30357 -0.00005 0.01852 -0.06947 -0.05096 -0.35453 D5 0.58487 -0.00016 0.01817 -0.06869 -0.05052 0.53436 D6 -2.56742 -0.00017 0.01943 -0.07379 -0.05437 -2.62178 D7 -2.87283 0.00032 -0.01757 0.09560 0.07803 -2.79480 D8 0.34698 0.00027 -0.01834 0.10233 0.08398 0.43097 D9 -0.95220 0.00017 -0.01663 0.09390 0.07728 -0.87492 D10 2.26762 0.00012 -0.01739 0.10063 0.08323 2.35084 D11 1.32146 0.00003 -0.02192 0.09637 0.07446 1.39592 D12 -1.74191 -0.00001 -0.02269 0.10310 0.08041 -1.66150 D13 1.46064 -0.00004 -0.00754 -0.02324 -0.03078 1.42986 D14 -1.68804 -0.00002 -0.00548 -0.02032 -0.02580 -1.71384 D15 -0.52764 -0.00022 -0.00953 -0.02444 -0.03397 -0.56161 D16 2.60686 -0.00021 -0.00747 -0.02151 -0.02899 2.57787 D17 -2.69720 0.00020 -0.00403 -0.02043 -0.02446 -2.72166 D18 0.43730 0.00022 -0.00197 -0.01751 -0.01948 0.41782 D19 -3.01890 0.00009 0.01597 0.02051 0.03646 -2.98244 D20 0.58971 -0.00002 -0.01172 0.03969 0.02801 0.61772 D21 -0.91775 0.00035 0.01920 0.01960 0.03876 -0.87898 D22 2.69086 0.00025 -0.00850 0.03878 0.03032 2.72118 D23 1.17287 0.00008 0.01416 0.01964 0.03376 1.20663 D24 -1.50171 -0.00003 -0.01353 0.03882 0.02531 -1.47639 D25 3.13869 -0.00001 0.00011 -0.00408 -0.00397 3.13472 D26 -0.00825 -0.00000 -0.00084 -0.00086 -0.00171 -0.00996 D27 0.00745 -0.00000 -0.00111 0.00088 -0.00023 0.00721 D28 -3.13950 0.00001 -0.00206 0.00409 0.00203 -3.13747 D29 -3.13202 0.00000 -0.00111 0.00630 0.00519 -3.12683 D30 0.02015 -0.00001 -0.00129 0.00716 0.00586 0.02601 D31 -0.00111 0.00000 0.00014 0.00122 0.00136 0.00026 D32 -3.13213 -0.00001 -0.00004 0.00207 0.00203 -3.13009 D33 -0.00926 -0.00000 0.00119 -0.00221 -0.00102 -0.01028 D34 3.13591 0.00000 0.00057 -0.00100 -0.00043 3.13549 D35 3.13774 -0.00001 0.00215 -0.00545 -0.00330 3.13444 D36 -0.00027 -0.00001 0.00153 -0.00423 -0.00271 -0.00298 D37 0.00461 0.00001 -0.00028 0.00143 0.00114 0.00575 D38 -3.13795 0.00001 -0.00070 0.00147 0.00077 -3.13718 D39 -3.14058 0.00000 0.00034 0.00020 0.00054 -3.14003 D40 0.00004 0.00000 -0.00007 0.00025 0.00017 0.00022 D41 0.00172 -0.00001 -0.00069 0.00067 -0.00002 0.00170 D42 3.13705 -0.00000 -0.00056 0.00027 -0.00029 3.13676 D43 -3.13890 -0.00001 -0.00027 0.00063 0.00036 -3.13854 D44 -0.00357 0.00000 -0.00014 0.00022 0.00008 -0.00349 D45 -0.00346 0.00000 0.00076 -0.00200 -0.00125 -0.00471 D46 3.12769 0.00001 0.00093 -0.00284 -0.00191 3.12578 D47 -3.13882 -0.00000 0.00063 -0.00160 -0.00097 -3.13980 D48 -0.00768 0.00001 0.00081 -0.00244 -0.00163 -0.00931 D49 -3.05649 -0.00001 0.00052 0.00579 0.00630 -3.05018 D50 0.09273 0.00006 0.00130 0.00582 0.00711 0.09984 D51 0.00821 0.00008 0.00155 -0.00121 0.00033 0.00854 D52 -3.12576 0.00015 0.00232 -0.00118 0.00114 -3.12462 D53 3.06834 -0.00008 -0.00117 -0.00395 -0.00513 3.06322 D54 -0.07464 -0.00007 -0.00147 -0.00376 -0.00525 -0.07989 D55 0.00382 -0.00007 -0.00159 0.00236 0.00078 0.00460 D56 -3.13916 -0.00006 -0.00189 0.00255 0.00066 -3.13850 D57 -0.01271 -0.00005 -0.00057 -0.00083 -0.00140 -0.01411 D58 3.13370 0.00001 0.00007 -0.00034 -0.00027 3.13343 D59 3.12135 -0.00012 -0.00134 -0.00087 -0.00221 3.11914 D60 -0.01543 -0.00005 -0.00070 -0.00038 -0.00108 -0.01651 D61 0.00507 -0.00000 -0.00037 0.00174 0.00137 0.00644 D62 -3.13406 0.00004 0.00032 0.00161 0.00193 -3.13213 D63 -3.14136 -0.00006 -0.00102 0.00125 0.00023 -3.14113 D64 0.00270 -0.00002 -0.00033 0.00112 0.00079 0.00349 D65 0.00692 0.00002 0.00034 -0.00060 -0.00026 0.00666 D66 -3.13599 0.00004 0.00118 -0.00120 -0.00002 -3.13600 D67 -3.13714 -0.00003 -0.00035 -0.00047 -0.00082 -3.13796 D68 0.00314 -0.00001 0.00049 -0.00107 -0.00058 0.00256 D69 -0.01141 0.00002 0.00066 -0.00147 -0.00081 -0.01222 D70 3.13156 0.00001 0.00096 -0.00165 -0.00069 3.13087 D71 3.13149 -0.00000 -0.00018 -0.00088 -0.00106 3.13043 D72 -0.00872 -0.00001 0.00012 -0.00106 -0.00094 -0.00966 D73 -3.14027 0.00004 0.00228 0.00311 0.00540 -3.13487 D74 0.00352 0.00002 0.00271 0.00418 0.00690 0.01042 D75 0.00855 0.00003 0.00018 0.00014 0.00032 0.00886 D76 -3.13085 0.00000 0.00061 0.00121 0.00182 -3.12903 D77 3.13726 -0.00003 -0.00192 -0.00275 -0.00466 3.13260 D78 -0.01135 -0.00003 -0.00252 -0.00248 -0.00499 -0.01634 D79 -0.01102 -0.00002 0.00002 0.00002 0.00004 -0.01098 D80 3.12355 -0.00002 -0.00057 0.00029 -0.00028 3.12327 D81 -0.00224 -0.00002 -0.00004 0.00001 -0.00003 -0.00227 D82 3.14153 -0.00002 0.00013 -0.00011 0.00002 3.14155 D83 3.13717 0.00001 -0.00047 -0.00105 -0.00152 3.13566 D84 -0.00224 0.00001 -0.00030 -0.00117 -0.00146 -0.00371 D85 -0.00177 -0.00000 -0.00030 -0.00032 -0.00062 -0.00238 D86 -3.13753 0.00001 -0.00003 -0.00014 -0.00017 -3.13770 D87 3.13765 -0.00000 -0.00047 -0.00020 -0.00067 3.13698 D88 0.00189 0.00001 -0.00020 -0.00002 -0.00022 0.00166 D89 -0.00066 0.00001 0.00050 0.00047 0.00097 0.00031 D90 -3.13538 0.00001 0.00025 -0.00001 0.00025 -3.13513 D91 3.13509 0.00000 0.00023 0.00030 0.00053 3.13562 D92 0.00038 -0.00001 -0.00001 -0.00019 -0.00020 0.00018 D93 0.00716 -0.00001 -0.00036 -0.00032 -0.00068 0.00647 D94 -3.12735 0.00000 0.00024 -0.00060 -0.00035 -3.12770 D95 -3.14130 0.00000 -0.00012 0.00016 0.00004 -3.14126 D96 0.00738 0.00001 0.00049 -0.00011 0.00037 0.00775 D97 2.82401 -0.00010 0.00883 -0.05653 -0.04769 2.77632 D98 -1.36022 -0.00004 0.00768 -0.05297 -0.04528 -1.40549 D99 0.76645 -0.00013 0.00654 -0.05627 -0.04972 0.71673 D100 -0.80242 -0.00001 0.03782 -0.07651 -0.03871 -0.84113 D101 1.29653 0.00005 0.03666 -0.07295 -0.03629 1.26024 D102 -2.85999 -0.00004 0.03552 -0.07625 -0.04073 -2.90072 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.284253 0.001800 NO RMS Displacement 0.065037 0.001200 NO Predicted change in Energy=-8.484987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.040034 -0.160766 0.017295 2 6 0 -0.109858 -0.051025 1.840135 3 6 0 1.008170 -0.331216 2.633547 4 6 0 0.928609 -0.248762 4.019513 5 6 0 -0.263840 0.126132 4.631526 6 6 0 -1.379167 0.411730 3.850406 7 6 0 -1.304628 0.321375 2.464141 8 1 0 -2.186217 0.532922 1.874492 9 1 0 -2.312617 0.699966 4.318838 10 1 0 -0.323806 0.194087 5.711293 11 1 0 1.801354 -0.474242 4.620792 12 1 0 1.935994 -0.616037 2.155300 13 6 0 0.530084 1.474308 -0.660225 14 6 0 0.314404 1.774436 -2.008635 15 6 0 0.781787 2.968530 -2.550142 16 6 0 1.454980 3.883456 -1.746978 17 6 0 1.666210 3.596660 -0.400973 18 6 0 1.213150 2.396813 0.137113 19 1 0 1.393096 2.182381 1.183167 20 1 0 2.185156 4.306715 0.231880 21 1 0 1.810911 4.816703 -2.166879 22 1 0 0.613930 3.184342 -3.598603 23 1 0 -0.226151 1.082233 -2.642583 24 6 0 -1.723682 -0.321354 -0.576260 25 6 0 -2.599983 0.755206 -0.748759 26 6 0 -3.902857 0.542423 -1.188674 27 6 0 -4.345201 -0.749264 -1.464281 28 6 0 -3.479401 -1.826550 -1.301152 29 6 0 -2.175979 -1.610305 -0.863333 30 1 0 -1.494685 -2.446855 -0.747554 31 1 0 -3.816287 -2.833095 -1.519820 32 1 0 -5.358852 -0.913625 -1.810274 33 1 0 -4.572193 1.384925 -1.318344 34 1 0 -2.269202 1.766477 -0.543890 35 6 0 1.187713 -1.338279 -0.356518 36 6 0 1.724579 -1.571592 -1.751341 37 1 0 2.685332 -2.094295 -1.704140 38 1 0 1.074350 -2.170967 -2.406400 39 1 0 1.912003 -0.629840 -2.276869 40 1 0 1.183484 -2.180502 0.328731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832281 0.000000 3 C 2.794837 1.399285 0.000000 4 C 4.100616 2.422231 1.390694 0.000000 5 C 4.633117 2.801242 2.412280 1.391775 0.000000 6 C 4.127301 2.422081 2.780664 2.406382 1.391283 7 C 2.833307 1.398406 2.409069 2.780573 2.412243 8 H 2.981035 2.157183 3.395145 3.861902 3.385595 9 H 4.977860 3.400015 3.864087 3.390460 2.150476 10 H 5.716635 3.884806 3.394499 2.150995 1.083564 11 H 4.938897 3.400573 2.144467 1.083541 2.150718 12 H 2.893614 2.145712 1.081989 2.150583 3.394374 13 C 1.836477 2.997993 3.786478 5.002773 5.518198 14 C 2.815080 4.280810 5.144408 6.388203 6.866076 15 C 4.115145 5.402525 6.149000 7.316617 7.794159 16 C 4.633623 5.549436 6.095252 7.113699 7.599812 17 C 4.115537 4.634932 5.006949 5.905254 6.410593 18 C 2.816339 3.262292 3.703558 4.706704 5.247594 19 H 2.946247 2.771025 2.927446 3.764447 4.343360 20 H 4.960441 5.181069 5.353849 6.056190 6.544596 21 H 5.716801 6.590925 7.084458 8.044180 8.516123 22 H 4.959216 6.369564 7.166189 8.361873 8.823726 23 H 2.948025 4.625209 5.599905 6.891193 7.336771 24 C 1.867830 2.918299 4.214970 5.306698 5.427008 25 C 2.897504 3.681453 5.063504 6.016255 5.899217 26 C 4.182729 4.890061 6.284171 7.148024 6.876807 27 C 4.666013 5.417087 6.754668 7.624668 7.388010 28 C 4.110908 4.937002 6.152738 7.087273 7.024918 29 C 2.790588 3.742853 4.899291 5.944279 6.071653 30 H 2.857720 3.788652 4.708722 5.781773 6.088493 31 H 4.937132 5.724231 6.839974 7.738024 7.695191 32 H 5.749328 6.451473 7.786252 8.600036 8.278710 33 H 5.044376 5.652466 7.050038 7.837121 7.453014 34 H 3.059700 3.694544 5.023703 5.925523 5.787671 35 C 1.686251 2.857621 3.160206 4.517060 5.397415 36 C 2.820673 4.309986 4.612918 5.973793 6.897613 37 H 3.701281 4.954788 4.973615 6.265163 7.332706 38 H 3.314366 4.891785 5.365644 6.708835 7.523285 39 H 2.997914 4.623059 5.001828 6.384099 7.282287 40 H 2.341753 2.914061 2.960198 4.173542 5.092087 6 7 8 9 10 6 C 0.000000 7 C 1.391205 0.000000 8 H 2.137815 1.081498 0.000000 9 H 1.083438 2.144592 2.453306 0.000000 10 H 2.150362 3.394439 4.278368 2.479962 0.000000 11 H 3.390303 3.864101 4.945429 4.288903 2.480355 12 H 3.862639 3.387589 4.288541 4.946054 4.290464 13 C 5.011995 3.802247 3.832660 5.785466 6.554718 14 C 6.249280 4.973769 4.782586 6.934885 7.905827 15 C 7.223155 6.041820 5.858210 7.867948 8.784713 16 C 7.170494 6.167445 6.131838 7.818153 8.508897 17 C 6.123098 5.268990 5.422677 6.818982 7.273064 18 C 4.944614 4.007706 4.248326 5.726880 6.187546 19 H 4.234951 3.518800 4.001266 5.075657 5.234978 20 H 6.400706 5.748436 6.004048 7.066953 7.296065 21 H 8.110987 7.166652 7.117619 8.718689 9.380362 22 H 8.194361 6.973830 6.695194 8.799016 9.823194 23 H 6.628569 5.274528 4.954550 7.277421 8.401523 24 C 4.500163 3.135720 2.636268 5.035069 6.462094 25 C 4.770816 3.491257 2.664968 5.076039 6.872271 26 C 5.637235 4.488063 3.511399 5.734664 7.780777 27 C 6.196060 5.081717 4.177632 6.298900 8.279517 28 C 5.996618 4.849809 4.162228 6.271280 7.950795 29 C 5.190652 3.944962 3.476954 5.675467 7.064849 30 H 5.415357 4.244315 4.028947 6.019953 7.075468 31 H 6.731104 5.668426 5.050598 6.988095 8.581972 32 H 7.045407 6.019350 5.073027 7.032016 9.118810 33 H 6.152926 5.110314 4.075904 6.111684 8.299559 34 H 4.683731 3.473755 2.716084 4.978499 6.736786 35 C 5.229686 4.113677 4.456703 6.185928 6.438258 36 C 6.704205 5.525369 5.733233 7.635836 7.937532 37 H 7.324841 6.255382 6.590968 8.310454 8.323476 38 H 7.199839 5.966027 6.022321 8.058699 8.570022 39 H 7.032792 5.807642 5.948211 7.944756 8.335973 40 H 5.068436 4.124327 4.594228 6.036619 6.073103 11 12 13 14 15 11 H 0.000000 12 H 2.473234 0.000000 13 C 5.770798 3.778003 0.000000 14 C 7.156597 5.067768 1.398143 0.000000 15 C 8.019632 6.026815 2.422363 1.391954 0.000000 16 C 7.723860 5.975332 2.800082 2.411917 1.391169 17 C 6.465960 4.934991 2.421234 2.780730 2.407422 18 C 5.356521 3.697681 1.397620 2.408180 2.781056 19 H 4.363667 3.011798 2.155052 3.393758 3.863849 20 H 6.501339 5.291041 3.399653 3.864201 3.391140 21 H 8.606200 6.943453 3.883572 3.394107 2.149821 22 H 9.074892 7.021263 3.400781 2.146054 1.083522 23 H 7.700000 5.529798 2.157628 1.083160 2.140701 24 C 6.281608 4.576187 2.882865 3.255431 4.582240 25 C 7.050914 5.557783 3.212828 3.334631 4.424946 26 C 8.204969 6.827618 4.560552 4.469394 5.448438 27 C 8.653548 7.250691 5.418411 5.327034 6.425503 28 C 8.048884 6.537500 5.232821 5.278313 6.535326 29 C 6.869166 5.197022 4.108389 4.355478 5.706087 30 H 6.601077 4.852630 4.413936 4.762607 6.144757 31 H 8.650386 7.177087 6.179285 6.207325 7.474135 32 H 9.634325 8.308376 6.457895 6.280991 7.302464 33 H 8.907971 7.643726 5.145322 4.950459 5.717537 34 H 6.947243 5.535853 2.816895 2.969942 3.844283 35 C 5.088883 2.718600 2.904369 3.630586 4.850295 36 C 6.466386 4.027359 3.448892 3.640151 4.705278 37 H 6.588684 4.200242 4.297648 4.547648 5.474614 38 H 7.265593 4.895850 4.078404 4.037566 5.149823 39 H 6.900304 4.432256 2.991768 2.899106 3.781577 40 H 4.659922 2.519956 3.842213 4.675481 5.912851 16 17 18 19 20 16 C 0.000000 17 C 1.392336 0.000000 18 C 2.412134 1.390839 0.000000 19 H 3.388692 2.141092 1.082862 0.000000 20 H 2.151321 1.083505 2.145111 2.458679 0.000000 21 H 1.083491 2.151248 3.394343 4.282176 2.480764 22 H 2.150497 3.391480 3.864562 4.947358 4.289646 23 H 3.387501 3.863702 3.395057 4.297516 4.947142 24 C 5.399528 5.183911 4.064765 4.367903 6.111556 25 C 5.217769 5.137628 4.244953 4.659811 6.039240 26 C 6.338819 6.400262 5.600893 6.030108 7.297381 27 C 7.428601 7.493647 6.584643 6.966460 8.431218 28 C 7.559831 7.529864 6.474985 6.781194 8.488482 29 C 6.644253 6.487579 5.342666 5.595616 7.431696 30 H 7.054943 6.829016 5.619264 5.787641 7.753143 31 H 8.541072 8.523576 7.442620 7.720026 9.490134 32 H 8.333325 8.466422 7.611999 8.008417 9.398638 33 H 6.538592 6.682141 6.050823 6.517527 7.523417 34 H 4.449556 4.342518 3.603867 4.070396 5.186128 35 C 5.410298 4.958282 3.767655 3.848098 5.762556 36 C 5.461708 5.342072 4.424483 4.776351 6.220915 37 H 6.103205 5.926536 5.072236 5.319434 6.706062 38 H 6.102111 6.134946 5.230041 5.651392 7.082003 39 H 4.567219 4.630627 3.933996 4.488842 5.544186 40 H 6.415128 5.843039 4.581420 4.450702 6.564809 21 22 23 24 25 21 H 0.000000 22 H 2.479354 0.000000 23 H 4.280442 2.457351 0.000000 24 C 6.436074 5.185451 2.912447 0.000000 25 C 6.161396 4.934729 3.054275 1.398800 0.000000 26 C 7.202326 5.760978 3.990416 2.422801 1.391504 27 C 8.328946 6.679938 4.659329 2.800723 2.412714 28 C 8.536375 6.866053 4.565533 2.423558 2.782800 29 C 7.674695 6.184976 3.770586 1.395843 2.405940 30 H 8.105598 6.654707 4.201759 2.144653 3.387459 31 H 9.518584 7.756140 5.429500 3.402667 3.866502 32 H 9.185278 7.460937 5.569633 3.884333 3.394580 33 H 7.296652 5.944186 4.553385 3.402366 2.147228 34 H 5.346521 4.433290 3.007783 2.158166 1.083539 35 C 6.445896 5.594143 3.617178 3.091705 4.345477 36 C 6.402377 5.221573 3.412102 3.851546 5.012084 37 H 6.981449 5.978604 4.409958 4.884141 6.080046 38 H 7.030464 5.505694 3.511466 3.820925 4.981062 39 H 5.448590 4.240277 2.763447 4.025598 4.960996 40 H 7.455375 6.673073 4.632625 3.567499 4.908563 26 27 28 29 30 26 C 0.000000 27 C 1.392868 0.000000 28 C 2.409148 1.391677 0.000000 29 C 2.778883 2.409990 1.391890 0.000000 30 H 3.863892 3.394253 2.151825 1.085073 0.000000 31 H 3.392827 2.150624 1.083716 2.148674 2.476976 32 H 2.150903 1.083612 2.150575 3.393043 4.290916 33 H 1.083806 2.151183 3.392353 3.862678 4.947666 34 H 2.140768 3.389078 3.866248 3.393139 4.288768 35 C 5.490303 5.673378 4.786721 3.412519 2.928671 36 C 6.037689 6.131953 5.229635 4.000551 3.483867 37 H 7.114929 7.162054 6.183690 4.957171 4.302545 38 H 5.798097 5.681581 4.698601 3.641434 3.070477 39 H 6.030834 6.310876 5.608153 4.435199 4.152815 40 H 5.965543 5.985790 4.952201 3.610005 2.898607 31 32 33 34 35 31 H 0.000000 32 H 2.479564 0.000000 33 H 4.289952 2.478742 0.000000 34 H 4.949947 4.281661 2.459498 0.000000 35 C 5.350492 6.719469 6.443405 4.650256 0.000000 36 C 5.687370 7.114168 6.969778 5.343306 1.512676 37 H 6.546055 8.131060 8.057634 6.387421 2.151861 38 H 5.014256 6.581973 6.761042 5.491061 2.215454 39 H 6.183911 7.291336 6.857320 5.121330 2.171228 40 H 5.370356 6.998749 6.967994 5.316122 1.085783 36 37 38 39 40 36 C 0.000000 37 H 1.094757 0.000000 38 H 1.100523 1.759065 0.000000 39 H 1.094626 1.752337 1.758839 0.000000 40 H 2.233888 2.528941 2.737324 3.118405 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 -0.054877 0.060307 0.762850 2 6 0 -1.776413 0.039059 0.135861 3 6 0 -2.746845 0.811295 0.783868 4 6 0 -4.060360 0.822762 0.327167 5 6 0 -4.420273 0.073638 -0.789218 6 6 0 -3.460908 -0.693026 -1.443064 7 6 0 -2.148181 -0.713142 -0.982854 8 1 0 -1.419831 -1.326683 -1.495408 9 1 0 -3.733473 -1.282664 -2.310170 10 1 0 -5.443045 0.086355 -1.146830 11 1 0 -4.801870 1.421320 0.842874 12 1 0 -2.463327 1.398073 1.647586 13 6 0 0.893624 1.384351 -0.085620 14 6 0 2.291224 1.351029 -0.105783 15 6 0 3.015254 2.406696 -0.652486 16 6 0 2.351101 3.499531 -1.200176 17 6 0 0.959285 3.536797 -1.192435 18 6 0 0.235504 2.489495 -0.632317 19 1 0 -0.846318 2.536234 -0.624154 20 1 0 0.435067 4.382254 -1.621832 21 1 0 2.914945 4.316998 -1.633514 22 1 0 4.098173 2.370601 -0.654378 23 1 0 2.823116 0.498075 0.297697 24 6 0 0.708280 -1.489254 0.052049 25 6 0 1.219909 -1.593940 -1.245610 26 6 0 1.764632 -2.792601 -1.695914 27 6 0 1.807145 -3.901011 -0.853476 28 6 0 1.305758 -3.805542 0.441229 29 6 0 0.763746 -2.604494 0.889629 30 1 0 0.383812 -2.523241 1.902758 31 1 0 1.341673 -4.662953 1.103042 32 1 0 2.234817 -4.832981 -1.203822 33 1 0 2.157788 -2.860940 -2.703582 34 1 0 1.199150 -0.739115 -1.911117 35 6 0 -0.094021 0.317887 2.428852 36 6 0 1.137380 0.594439 3.262735 37 1 0 0.856518 1.083029 4.201292 38 1 0 1.723748 -0.295622 3.536806 39 1 0 1.826661 1.276487 2.754888 40 1 0 -0.939513 -0.153655 2.920499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973408 0.2864197 0.2002696 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 1713.5540863806 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.25D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.87D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999970 0.003775 -0.000651 0.006747 Ang= 0.89 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. Inv3: Mode=1 IEnd= 26766507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2547 1730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2665 1337. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1115.11733999 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000232293 0.000054520 -0.000202787 2 6 -0.000321008 0.000072935 0.000049938 3 6 0.000048084 -0.000005132 -0.000054257 4 6 0.000029213 0.000000543 0.000041071 5 6 0.000046578 -0.000017409 0.000001174 6 6 -0.000012273 0.000016309 -0.000049346 7 6 0.000090871 -0.000033532 0.000031272 8 1 -0.000014280 -0.000005027 -0.000003897 9 1 0.000000037 0.000009658 0.000006850 10 1 -0.000018018 0.000007245 -0.000002514 11 1 -0.000004832 -0.000010890 -0.000004777 12 1 -0.000001795 -0.000023643 0.000019013 13 6 0.000101599 0.000109947 0.000348410 14 6 -0.000076189 -0.000029379 -0.000196866 15 6 0.000012283 0.000031162 0.000011748 16 6 -0.000046344 -0.000042975 -0.000058176 17 6 -0.000021957 -0.000057758 0.000037491 18 6 0.000051508 -0.000021994 -0.000111054 19 1 -0.000018588 -0.000016826 0.000021232 20 1 -0.000012862 0.000008001 -0.000005109 21 1 0.000025829 -0.000006228 0.000019425 22 1 0.000010316 0.000007235 0.000001110 23 1 0.000042621 0.000038098 0.000016319 24 6 -0.000199139 0.000022661 0.000159173 25 6 0.000098702 0.000011809 -0.000083102 26 6 -0.000001519 -0.000024951 0.000003971 27 6 0.000025246 -0.000023979 -0.000009369 28 6 -0.000052487 0.000005253 0.000013350 29 6 0.000048799 0.000008848 0.000034332 30 1 -0.000013346 0.000002785 0.000006311 31 1 -0.000000193 0.000004340 -0.000008082 32 1 -0.000001684 0.000012206 -0.000003737 33 1 -0.000010103 -0.000008783 -0.000001947 34 1 -0.000043889 -0.000056121 0.000009893 35 6 -0.000294439 0.000138128 0.000136792 36 6 0.000102694 0.000068721 -0.000111261 37 1 0.000074665 -0.000016896 -0.000052222 38 1 -0.000014011 -0.000070201 0.000025826 39 1 0.000009447 -0.000052204 0.000023738 40 1 0.000128171 -0.000106473 -0.000059937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348410 RMS 0.000079418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197834 RMS 0.000045367 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 15 16 17 18 19 DE= -8.50D-05 DEPred=-8.48D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.6973D-01 8.2574D-01 Trust test= 1.00D+00 RLast= 2.75D-01 DXMaxT set to 5.70D-01 ITU= 1 -1 1 1 1 -1 1 -1 1 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00287 0.00388 0.00559 0.00762 Eigenvalues --- 0.01049 0.01676 0.01756 0.01863 0.02116 Eigenvalues --- 0.02131 0.02155 0.02168 0.02177 0.02191 Eigenvalues --- 0.02196 0.02203 0.02208 0.02212 0.02214 Eigenvalues --- 0.02221 0.02223 0.02225 0.02234 0.02261 Eigenvalues --- 0.02273 0.02326 0.02360 0.02371 0.02383 Eigenvalues --- 0.02392 0.02405 0.02503 0.06118 0.06456 Eigenvalues --- 0.06574 0.07010 0.08020 0.13040 0.15262 Eigenvalues --- 0.15922 0.15969 0.15975 0.15981 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16011 0.16039 0.16050 Eigenvalues --- 0.16128 0.16256 0.16434 0.18587 0.20323 Eigenvalues --- 0.21967 0.22000 0.22003 0.22012 0.22042 Eigenvalues --- 0.22104 0.22599 0.23447 0.23537 0.23831 Eigenvalues --- 0.24945 0.25182 0.25548 0.25753 0.27002 Eigenvalues --- 0.30538 0.33575 0.34719 0.34958 0.35210 Eigenvalues --- 0.35569 0.35625 0.35639 0.35645 0.35669 Eigenvalues --- 0.35673 0.35674 0.35685 0.35751 0.35782 Eigenvalues --- 0.35793 0.35805 0.35849 0.35933 0.36403 Eigenvalues --- 0.38942 0.42245 0.42311 0.42532 0.42625 Eigenvalues --- 0.43794 0.44632 0.46073 0.46094 0.46474 Eigenvalues --- 0.46601 0.47143 0.47339 0.47546 0.47750 Eigenvalues --- 0.48024 0.49246 0.49494 0.54981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.44060481D-06. 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: 1.10546 -0.27324 -0.02448 0.12563 0.25758 RFO-DIIS coefs: -0.47484 -0.43516 0.71905 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02813540 RMS(Int)= 0.00022701 Iteration 2 RMS(Cart)= 0.00037400 RMS(Int)= 0.00002291 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46251 0.00005 -0.00072 0.00058 -0.00014 3.46237 R2 3.47044 0.00000 0.00077 0.00055 0.00132 3.47176 R3 3.52969 0.00011 -0.00101 0.00113 0.00012 3.52981 R4 3.18655 0.00004 0.00226 -0.00196 0.00029 3.18685 R5 2.64427 0.00006 0.00011 0.00011 0.00022 2.64448 R6 2.64261 -0.00008 -0.00026 -0.00009 -0.00034 2.64226 R7 2.62803 0.00001 -0.00005 0.00001 -0.00004 2.62799 R8 2.04466 -0.00000 -0.00015 0.00008 -0.00007 2.04459 R9 2.63007 -0.00001 0.00003 0.00004 0.00007 2.63014 R10 2.04760 -0.00000 -0.00001 -0.00000 -0.00001 2.04758 R11 2.62914 0.00003 -0.00002 0.00001 -0.00001 2.62913 R12 2.04764 -0.00000 0.00001 -0.00001 -0.00001 2.04763 R13 2.62900 -0.00002 0.00009 -0.00003 0.00006 2.62906 R14 2.04740 0.00001 -0.00000 0.00002 0.00002 2.04742 R15 2.04373 0.00001 0.00001 0.00004 0.00006 2.04379 R16 2.64211 0.00018 0.00029 0.00031 0.00060 2.64271 R17 2.64112 -0.00011 0.00025 -0.00030 -0.00006 2.64106 R18 2.63041 0.00000 -0.00012 0.00003 -0.00010 2.63032 R19 2.04688 -0.00006 -0.00023 -0.00029 -0.00052 2.04636 R20 2.62893 -0.00005 0.00038 -0.00023 0.00016 2.62909 R21 2.04756 -0.00000 0.00003 -0.00002 0.00001 2.04757 R22 2.63113 0.00002 -0.00023 0.00007 -0.00015 2.63098 R23 2.04750 -0.00000 0.00002 -0.00004 -0.00002 2.04748 R24 2.62831 -0.00007 0.00053 -0.00036 0.00017 2.62847 R25 2.04753 -0.00000 0.00004 -0.00004 0.00000 2.04753 R26 2.04631 0.00002 -0.00017 0.00021 0.00004 2.04635 R27 2.64335 -0.00005 -0.00015 -0.00010 -0.00026 2.64309 R28 2.63776 0.00000 0.00028 0.00009 0.00037 2.63813 R29 2.62956 0.00002 0.00014 0.00008 0.00022 2.62978 R30 2.04759 -0.00006 -0.00006 -0.00025 -0.00031 2.04729 R31 2.63214 -0.00002 -0.00015 -0.00009 -0.00024 2.63190 R32 2.04810 -0.00000 -0.00001 0.00000 -0.00000 2.04809 R33 2.62989 -0.00005 0.00015 -0.00009 0.00007 2.62996 R34 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R35 2.63029 0.00003 -0.00009 -0.00005 -0.00013 2.63016 R36 2.04793 -0.00000 -0.00001 -0.00000 -0.00001 2.04792 R37 2.05049 -0.00001 -0.00007 0.00002 -0.00005 2.05044 R38 2.85854 0.00018 0.00189 -0.00074 0.00115 2.85969 R39 2.05183 0.00004 0.00071 -0.00046 0.00025 2.05209 R40 2.06879 0.00007 -0.00002 0.00018 0.00016 2.06895 R41 2.07969 0.00003 0.00011 -0.00001 0.00010 2.07978 R42 2.06854 -0.00005 -0.00034 0.00005 -0.00029 2.06825 A1 1.91296 -0.00003 -0.00355 0.00013 -0.00345 1.90951 A2 1.81733 -0.00013 0.00181 -0.00160 0.00026 1.81759 A3 1.89446 0.00009 -0.00196 -0.00004 -0.00204 1.89242 A4 1.78368 0.00017 -0.00057 0.00204 0.00141 1.78509 A5 1.93727 -0.00011 0.00581 -0.00117 0.00460 1.94187 A6 2.10853 0.00000 -0.00198 0.00068 -0.00129 2.10724 A7 2.07914 -0.00015 0.00022 -0.00067 -0.00045 2.07869 A8 2.12913 0.00014 -0.00039 0.00075 0.00036 2.12949 A9 2.07483 0.00001 0.00017 -0.00007 0.00009 2.07492 A10 2.10308 0.00001 -0.00010 0.00005 -0.00005 2.10303 A11 2.07973 0.00001 0.00049 0.00005 0.00054 2.08027 A12 2.10038 -0.00002 -0.00039 -0.00010 -0.00049 2.09988 A13 2.09813 -0.00003 0.00001 -0.00005 -0.00005 2.09808 A14 2.08819 0.00001 0.00001 -0.00002 -0.00001 2.08818 A15 2.09686 0.00002 -0.00002 0.00008 0.00006 2.09692 A16 2.08892 0.00001 -0.00001 0.00001 0.00000 2.08892 A17 2.09729 0.00002 -0.00003 0.00016 0.00012 2.09741 A18 2.09697 -0.00002 0.00004 -0.00017 -0.00012 2.09685 A19 2.09805 0.00001 0.00004 -0.00001 0.00003 2.09808 A20 2.09734 -0.00001 -0.00000 -0.00002 -0.00003 2.09731 A21 2.08778 -0.00000 -0.00004 0.00003 -0.00000 2.08778 A22 2.10333 -0.00000 -0.00011 0.00007 -0.00003 2.10329 A23 2.10047 0.00001 -0.00013 0.00011 -0.00003 2.10045 A24 2.07933 -0.00000 0.00024 -0.00017 0.00006 2.07940 A25 2.10106 -0.00000 0.00139 0.00031 0.00178 2.10284 A26 2.10321 -0.00001 -0.00062 -0.00062 -0.00116 2.10205 A27 2.07591 0.00001 -0.00063 0.00017 -0.00042 2.07549 A28 2.10312 -0.00004 0.00021 -0.00010 0.00010 2.10322 A29 2.09932 0.00003 0.00030 0.00009 0.00040 2.09972 A30 2.08071 0.00000 -0.00051 0.00002 -0.00049 2.08022 A31 2.09679 -0.00002 0.00034 -0.00020 0.00014 2.09693 A32 2.08896 0.00002 -0.00022 0.00015 -0.00007 2.08889 A33 2.09742 -0.00000 -0.00012 0.00005 -0.00006 2.09736 A34 2.08986 0.00003 -0.00034 0.00019 -0.00014 2.08972 A35 2.09635 0.00001 0.00015 0.00007 0.00022 2.09657 A36 2.09697 -0.00004 0.00018 -0.00025 -0.00007 2.09690 A37 2.09703 0.00002 -0.00003 0.00006 0.00003 2.09707 A38 2.09707 -0.00002 0.00000 0.00002 0.00003 2.09710 A39 2.08908 -0.00000 0.00002 -0.00008 -0.00006 2.08902 A40 2.10355 -0.00000 0.00044 -0.00012 0.00030 2.10385 A41 2.09626 -0.00002 -0.00039 0.00026 -0.00012 2.09614 A42 2.08338 0.00002 -0.00005 -0.00014 -0.00018 2.08320 A43 2.17070 0.00011 -0.00048 0.00132 0.00085 2.17156 A44 2.03837 -0.00010 0.00030 -0.00103 -0.00073 2.03764 A45 2.07412 -0.00001 0.00015 -0.00029 -0.00014 2.07398 A46 2.10350 -0.00001 -0.00008 0.00004 -0.00004 2.10346 A47 2.09872 0.00002 -0.00001 0.00019 0.00018 2.09890 A48 2.08097 -0.00001 0.00009 -0.00023 -0.00014 2.08082 A49 2.09637 0.00002 0.00003 0.00015 0.00017 2.09655 A50 2.09116 0.00000 -0.00006 0.00000 -0.00006 2.09110 A51 2.09565 -0.00002 0.00004 -0.00015 -0.00011 2.09553 A52 2.09104 -0.00001 0.00002 -0.00011 -0.00009 2.09096 A53 2.09545 -0.00001 0.00001 -0.00003 -0.00002 2.09543 A54 2.09668 0.00002 -0.00002 0.00013 0.00011 2.09678 A55 2.09346 -0.00001 0.00006 -0.00008 -0.00002 2.09344 A56 2.09662 0.00000 -0.00008 0.00007 -0.00002 2.09660 A57 2.09309 0.00001 0.00003 0.00001 0.00004 2.09313 A58 2.10783 0.00002 -0.00018 0.00029 0.00010 2.10794 A59 2.07890 -0.00000 0.00008 0.00017 0.00026 2.07916 A60 2.09642 -0.00001 0.00010 -0.00046 -0.00036 2.09606 A61 2.15756 0.00008 0.00294 0.00012 0.00303 2.16059 A62 1.98134 0.00014 -0.00413 0.00153 -0.00268 1.97866 A63 2.05294 -0.00020 -0.00186 -0.00092 -0.00277 2.05018 A64 1.92341 0.00008 -0.00104 0.00037 -0.00067 1.92274 A65 2.00773 -0.00007 0.00012 -0.00068 -0.00054 2.00719 A66 1.95063 0.00002 0.00259 -0.00079 0.00181 1.95244 A67 1.85891 -0.00003 -0.00051 0.00032 -0.00018 1.85872 A68 1.85586 -0.00005 -0.00192 0.00055 -0.00139 1.85447 A69 1.85872 0.00004 0.00044 0.00037 0.00084 1.85956 D1 -1.58409 0.00005 0.00515 0.00121 0.00638 -1.57771 D2 1.54295 0.00005 0.00511 0.00133 0.00647 1.54942 D3 2.80161 -0.00007 0.00641 -0.00041 0.00600 2.80761 D4 -0.35453 -0.00007 0.00637 -0.00029 0.00609 -0.34844 D5 0.53436 -0.00004 0.00885 -0.00017 0.00864 0.54300 D6 -2.62178 -0.00004 0.00881 -0.00005 0.00873 -2.61305 D7 -2.79480 0.00003 -0.03260 -0.00129 -0.03387 -2.82867 D8 0.43097 0.00005 -0.03737 0.00050 -0.03682 0.39415 D9 -0.87492 -0.00006 -0.03209 -0.00210 -0.03418 -0.90911 D10 2.35084 -0.00003 -0.03686 -0.00031 -0.03713 2.31371 D11 1.39592 -0.00000 -0.03134 -0.00058 -0.03199 1.36393 D12 -1.66150 0.00002 -0.03611 0.00121 -0.03494 -1.69644 D13 1.42986 0.00003 0.01932 0.00269 0.02201 1.45187 D14 -1.71384 0.00002 0.01693 0.00158 0.01852 -1.69532 D15 -0.56161 0.00005 0.02280 0.00235 0.02516 -0.53646 D16 2.57787 0.00003 0.02041 0.00125 0.02167 2.59954 D17 -2.72166 0.00005 0.01693 0.00171 0.01863 -2.70304 D18 0.41782 0.00003 0.01454 0.00060 0.01514 0.43296 D19 -2.98244 -0.00002 -0.01829 0.00220 -0.01618 -2.99862 D20 0.61772 -0.00002 -0.01037 0.00071 -0.00962 0.60810 D21 -0.87898 -0.00006 -0.02045 0.00161 -0.01893 -0.89791 D22 2.72118 -0.00007 -0.01253 0.00012 -0.01238 2.70880 D23 1.20663 0.00008 -0.01773 0.00394 -0.01380 1.19283 D24 -1.47639 0.00008 -0.00981 0.00245 -0.00724 -1.48364 D25 3.13472 -0.00000 0.00101 -0.00047 0.00054 3.13526 D26 -0.00996 -0.00002 0.00143 -0.00114 0.00030 -0.00966 D27 0.00721 -0.00000 0.00105 -0.00060 0.00046 0.00767 D28 -3.13747 -0.00002 0.00148 -0.00126 0.00021 -3.13725 D29 -3.12683 0.00002 -0.00100 0.00093 -0.00006 -3.12689 D30 0.02601 0.00001 -0.00113 0.00052 -0.00061 0.02540 D31 0.00026 0.00001 -0.00103 0.00105 0.00002 0.00028 D32 -3.13009 0.00000 -0.00116 0.00064 -0.00053 -3.13062 D33 -0.01028 -0.00001 -0.00047 -0.00001 -0.00048 -0.01076 D34 3.13549 -0.00001 -0.00006 -0.00034 -0.00040 3.13509 D35 3.13444 0.00001 -0.00090 0.00066 -0.00024 3.13420 D36 -0.00298 0.00000 -0.00049 0.00034 -0.00015 -0.00313 D37 0.00575 0.00001 -0.00014 0.00017 0.00003 0.00578 D38 -3.13718 0.00000 0.00047 -0.00018 0.00029 -3.13689 D39 -3.14003 0.00001 -0.00056 0.00050 -0.00006 -3.14009 D40 0.00022 0.00001 0.00005 0.00015 0.00021 0.00042 D41 0.00170 0.00000 0.00017 0.00028 0.00045 0.00216 D42 3.13676 0.00000 0.00063 -0.00018 0.00046 3.13721 D43 -3.13854 0.00001 -0.00044 0.00063 0.00019 -3.13836 D44 -0.00349 0.00000 0.00002 0.00017 0.00019 -0.00330 D45 -0.00471 -0.00001 0.00043 -0.00090 -0.00048 -0.00518 D46 3.12578 -0.00000 0.00056 -0.00050 0.00006 3.12584 D47 -3.13980 -0.00001 -0.00003 -0.00045 -0.00048 -3.14028 D48 -0.00931 -0.00000 0.00010 -0.00004 0.00006 -0.00925 D49 -3.05018 0.00003 -0.00433 0.00058 -0.00376 -3.05394 D50 0.09984 0.00001 -0.00377 -0.00127 -0.00505 0.09479 D51 0.00854 -0.00000 0.00032 -0.00122 -0.00089 0.00764 D52 -3.12462 -0.00002 0.00088 -0.00307 -0.00219 -3.12681 D53 3.06322 -0.00002 0.00386 -0.00055 0.00331 3.06652 D54 -0.07989 -0.00003 0.00416 -0.00066 0.00350 -0.07638 D55 0.00460 0.00001 -0.00090 0.00121 0.00030 0.00490 D56 -3.13850 0.00000 -0.00059 0.00109 0.00050 -3.13801 D57 -0.01411 -0.00000 0.00028 0.00076 0.00104 -0.01307 D58 3.13343 -0.00001 0.00060 -0.00054 0.00006 3.13349 D59 3.11914 0.00001 -0.00027 0.00259 0.00232 3.12146 D60 -0.01651 0.00001 0.00005 0.00130 0.00134 -0.01517 D61 0.00644 -0.00000 -0.00031 -0.00026 -0.00057 0.00586 D62 -3.13213 -0.00001 -0.00046 -0.00080 -0.00126 -3.13339 D63 -3.14113 0.00001 -0.00063 0.00104 0.00041 -3.14072 D64 0.00349 -0.00000 -0.00077 0.00050 -0.00028 0.00321 D65 0.00666 0.00001 -0.00027 0.00025 -0.00002 0.00664 D66 -3.13600 0.00000 -0.00038 -0.00013 -0.00050 -3.13651 D67 -3.13796 0.00002 -0.00012 0.00079 0.00067 -3.13730 D68 0.00256 0.00001 -0.00023 0.00041 0.00018 0.00274 D69 -0.01222 -0.00001 0.00088 -0.00073 0.00015 -0.01207 D70 3.13087 -0.00000 0.00058 -0.00062 -0.00004 3.13083 D71 3.13043 -0.00001 0.00099 -0.00036 0.00064 3.13107 D72 -0.00966 0.00000 0.00069 -0.00025 0.00044 -0.00922 D73 -3.13487 -0.00001 -0.00183 -0.00142 -0.00327 -3.13814 D74 0.01042 -0.00003 -0.00226 -0.00180 -0.00407 0.00635 D75 0.00886 0.00000 0.00058 -0.00029 0.00029 0.00916 D76 -3.12903 -0.00001 0.00015 -0.00067 -0.00051 -3.12954 D77 3.13260 0.00001 0.00160 0.00111 0.00269 3.13529 D78 -0.01634 0.00001 0.00215 0.00078 0.00292 -0.01342 D79 -0.01098 -0.00000 -0.00066 0.00007 -0.00059 -0.01157 D80 3.12327 0.00000 -0.00011 -0.00026 -0.00036 3.12290 D81 -0.00227 -0.00000 -0.00017 0.00002 -0.00016 -0.00243 D82 3.14155 -0.00000 -0.00047 0.00035 -0.00012 3.14143 D83 3.13566 0.00001 0.00026 0.00039 0.00064 3.13630 D84 -0.00371 0.00001 -0.00004 0.00072 0.00068 -0.00303 D85 -0.00238 0.00001 -0.00018 0.00049 0.00032 -0.00207 D86 -3.13770 0.00000 -0.00038 0.00051 0.00013 -3.13756 D87 3.13698 0.00001 0.00012 0.00016 0.00028 3.13725 D88 0.00166 0.00000 -0.00008 0.00018 0.00010 0.00176 D89 0.00031 -0.00001 0.00010 -0.00071 -0.00061 -0.00031 D90 -3.13513 0.00000 -0.00004 0.00010 0.00005 -3.13508 D91 3.13562 -0.00000 0.00030 -0.00074 -0.00043 3.13518 D92 0.00018 0.00000 0.00016 0.00007 0.00023 0.00041 D93 0.00647 0.00000 0.00033 0.00044 0.00076 0.00723 D94 -3.12770 0.00000 -0.00023 0.00076 0.00053 -3.12717 D95 -3.14126 -0.00000 0.00047 -0.00037 0.00010 -3.14116 D96 0.00775 -0.00001 -0.00009 -0.00005 -0.00014 0.00762 D97 2.77632 -0.00005 0.01962 -0.00168 0.01789 2.79421 D98 -1.40549 -0.00008 0.01828 -0.00145 0.01676 -1.38873 D99 0.71673 -0.00006 0.02110 -0.00210 0.01891 0.73565 D100 -0.84113 0.00003 0.01064 0.00048 0.01119 -0.82994 D101 1.26024 0.00001 0.00930 0.00070 0.01007 1.27031 D102 -2.90072 0.00003 0.01212 0.00005 0.01222 -2.88850 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.127012 0.001800 NO RMS Displacement 0.028146 0.001200 NO Predicted change in Energy=-2.038723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.040595 -0.160039 0.011058 2 6 0 -0.103626 -0.051460 1.834350 3 6 0 1.019098 -0.325718 2.623397 4 6 0 0.944218 -0.244726 4.009686 5 6 0 -0.248012 0.123327 4.626339 6 6 0 -1.367702 0.403479 3.849510 7 6 0 -1.297939 0.314001 2.462908 8 1 0 -2.182793 0.521292 1.876595 9 1 0 -2.300846 0.686772 4.321572 10 1 0 -0.304454 0.190464 5.706344 11 1 0 1.820397 -0.465900 4.607548 12 1 0 1.946924 -0.605027 2.141996 13 6 0 0.530133 1.478143 -0.661204 14 6 0 0.349668 1.771468 -2.016594 15 6 0 0.814546 2.971050 -2.547900 16 6 0 1.451018 3.897974 -1.728566 17 6 0 1.627403 3.617864 -0.376233 18 6 0 1.176361 2.412928 0.152320 19 1 0 1.329246 2.204092 1.203820 20 1 0 2.117944 4.336852 0.269068 21 1 0 1.805982 4.834926 -2.140943 22 1 0 0.674236 3.181385 -3.601514 23 1 0 -0.160183 1.069346 -2.664453 24 6 0 -1.724916 -0.319507 -0.577641 25 6 0 -2.594216 0.758949 -0.771320 26 6 0 -3.897770 0.546046 -1.209529 27 6 0 -4.347681 -0.747546 -1.462381 28 6 0 -3.488872 -1.827025 -1.277889 29 6 0 -2.184797 -1.610791 -0.842242 30 1 0 -1.509067 -2.449444 -0.710441 31 1 0 -3.831597 -2.835281 -1.478853 32 1 0 -5.361759 -0.911839 -1.807153 33 1 0 -4.561717 1.390117 -1.355648 34 1 0 -2.258004 1.771624 -0.583816 35 6 0 1.184177 -1.341414 -0.363823 36 6 0 1.706148 -1.594086 -1.761582 37 1 0 2.658551 -2.132268 -1.717251 38 1 0 1.040983 -2.188520 -2.406149 39 1 0 1.906376 -0.660674 -2.296861 40 1 0 1.182671 -2.177585 0.329020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832207 0.000000 3 C 2.794501 1.399400 0.000000 4 C 4.100334 2.422275 1.390671 0.000000 5 C 4.632970 2.801178 2.412257 1.391810 0.000000 6 C 4.127295 2.421926 2.780629 2.406408 1.391278 7 C 2.833365 1.398224 2.409078 2.780641 2.412289 8 H 2.981257 2.157028 3.395180 3.862002 3.385683 9 H 4.977948 3.399858 3.864061 3.390487 2.150461 10 H 5.716484 3.884738 3.394524 2.151097 1.083561 11 H 4.938520 3.400625 2.144432 1.083535 2.150780 12 H 2.893614 2.146121 1.081953 2.150233 3.394143 13 C 1.837177 2.994849 3.779101 4.995694 5.513541 14 C 2.817377 4.284660 5.135741 6.382364 6.870381 15 C 4.117156 5.402103 6.136190 7.304790 7.791550 16 C 4.634981 5.541599 6.079943 7.095516 7.584160 17 C 4.115884 4.620289 4.991959 5.884100 6.383940 18 C 2.816039 3.246659 3.692036 4.690020 5.223787 19 H 2.944897 2.745579 2.917418 3.744041 4.304760 20 H 4.960239 5.161662 5.337592 6.029985 6.506716 21 H 5.718162 6.582273 7.067557 8.023449 8.497891 22 H 4.961581 6.372203 7.153196 8.351137 8.826087 23 H 2.951280 4.636662 5.594485 6.891344 7.352436 24 C 1.867893 2.918584 4.216195 5.307866 5.427592 25 C 2.898082 3.694499 5.075101 6.032073 5.919748 26 C 4.183193 4.900790 6.294989 7.163126 6.896142 27 C 4.666170 5.418946 6.758242 7.628928 7.391767 28 C 4.110641 4.929357 6.147825 7.079153 7.011916 29 C 2.790191 3.731880 4.891524 5.932796 6.055054 30 H 2.857165 3.768495 4.692154 5.758384 6.057279 31 H 4.936662 5.711808 6.830491 7.722917 7.672602 32 H 5.749479 6.453585 7.790291 8.604998 8.283223 33 H 5.045011 5.668228 7.065578 7.859697 7.483113 34 H 3.060841 3.716518 5.042267 5.951483 5.822599 35 C 1.686406 2.855588 3.159489 4.515295 5.394288 36 C 2.823617 4.311114 4.616149 5.975688 6.897375 37 H 3.705460 4.957142 4.979222 6.268936 7.333277 38 H 3.310348 4.884567 5.363473 6.704524 7.514122 39 H 3.009695 4.634453 5.010827 6.393066 7.292924 40 H 2.340071 2.905338 2.953021 4.164145 5.080157 6 7 8 9 10 6 C 0.000000 7 C 1.391236 0.000000 8 H 2.137907 1.081527 0.000000 9 H 1.083446 2.144624 2.453412 0.000000 10 H 2.150280 3.394429 4.278385 2.479818 0.000000 11 H 3.390341 3.864162 4.945522 4.288948 2.480555 12 H 3.862568 3.387733 4.288776 4.945993 4.290231 13 C 5.010311 3.802255 3.836138 5.785219 6.549833 14 C 6.263539 4.990466 4.809701 6.955152 7.910197 15 C 7.230593 6.052330 5.878904 7.881195 8.781592 16 C 7.160419 6.161987 6.132190 7.809768 8.491478 17 C 6.095885 5.247271 5.401999 6.789095 7.244093 18 C 4.917250 3.983274 4.223190 5.696775 6.162738 19 H 4.185141 3.472729 3.952071 5.019981 5.195805 20 H 6.359301 5.715288 5.969840 7.019372 7.254276 21 H 8.099106 7.160205 7.117470 8.708462 9.359748 22 H 8.209995 6.992037 6.726692 8.823236 9.825460 23 H 6.658317 5.306116 5.001243 7.316649 8.418045 24 C 4.499997 3.135056 2.634363 5.034538 6.462681 25 C 4.794035 3.512627 2.690205 5.101845 6.893933 26 C 5.658219 4.505525 3.530711 5.758737 7.801772 27 C 6.198494 5.082883 4.176775 6.300866 8.283608 28 C 5.980363 4.835054 4.143815 6.251763 7.936642 29 C 5.170828 3.926239 3.455120 5.653073 7.047282 30 H 5.380735 4.213235 3.996490 5.981966 7.042395 31 H 6.704611 5.645785 5.024358 6.956507 8.557039 32 H 7.048431 6.020858 5.072443 7.034629 9.123817 33 H 6.186183 5.137280 4.106279 6.151184 8.332778 34 H 4.724281 3.511256 2.760907 5.024099 6.773664 35 C 5.225793 4.109952 4.452599 6.181574 6.435029 36 C 6.702475 5.523735 5.730185 7.633025 7.937068 37 H 7.323220 6.253941 6.587543 8.307225 8.323716 38 H 7.187036 5.953225 6.006473 8.043467 8.560508 39 H 7.044848 5.820054 5.961215 7.957385 8.346465 40 H 5.055704 4.112773 4.583151 6.023280 6.060924 11 12 13 14 15 11 H 0.000000 12 H 2.472714 0.000000 13 C 5.762277 3.768928 0.000000 14 C 7.144796 5.049041 1.398460 0.000000 15 C 8.001549 6.005474 2.422661 1.391903 0.000000 16 C 7.702349 5.958539 2.800513 2.412045 1.391255 17 C 6.446119 4.927106 2.421490 2.780750 2.407331 18 C 5.343359 3.696028 1.397589 2.408128 2.780935 19 H 4.353786 3.025368 2.154971 3.393789 3.863747 20 H 6.478995 5.287653 3.399819 3.864226 3.391101 21 H 8.581439 6.925064 3.883995 3.394273 2.150022 22 H 9.055665 6.996038 3.401062 2.145969 1.083527 23 H 7.691663 5.508664 2.157929 1.082887 2.140130 24 C 6.283062 4.578248 2.885095 3.278210 4.599843 25 C 7.065500 5.565051 3.207947 3.352962 4.435007 26 C 8.219480 6.835067 4.558046 4.493744 5.466059 27 C 8.658438 7.254922 5.421129 5.358886 6.454060 28 C 8.042349 6.537337 5.239927 5.313118 6.569160 29 C 6.859487 5.195032 4.116446 4.386603 5.735729 30 H 6.580334 4.845838 4.425687 4.793436 6.177151 31 H 8.637320 7.174670 6.188608 6.244540 7.512855 32 H 9.640052 8.313047 6.460619 6.313826 7.332958 33 H 8.929496 7.653530 5.139741 4.970310 5.729313 34 H 6.970662 5.546164 2.804608 2.975367 3.838856 35 C 5.087812 2.720878 2.909658 3.621891 4.848109 36 C 6.469287 4.034121 3.468780 3.637584 4.717384 37 H 6.594117 4.211017 4.322091 4.545294 5.489461 38 H 7.264080 4.900388 4.092703 4.038709 5.166481 39 H 6.907691 4.439390 3.023898 2.901242 3.800596 40 H 4.652135 2.518711 3.843266 4.668064 5.909368 16 17 18 19 20 16 C 0.000000 17 C 1.392257 0.000000 18 C 2.412164 1.390927 0.000000 19 H 3.388651 2.141078 1.082884 0.000000 20 H 2.151266 1.083507 2.145155 2.458550 0.000000 21 H 1.083482 2.151123 3.394342 4.282056 2.480635 22 H 2.150540 3.391383 3.864444 4.947259 4.289615 23 H 3.387179 3.863464 3.394963 4.297625 4.946918 24 C 5.403548 5.175084 4.051722 4.343968 6.096406 25 C 5.209003 5.113859 4.219717 4.624194 6.007350 26 C 6.333589 6.376361 5.575544 5.991249 7.262594 27 C 7.434824 7.479180 6.565889 6.931687 8.405553 28 C 7.575040 7.525694 6.464295 6.754484 8.474836 29 C 6.659670 6.487593 5.336370 5.575679 7.424489 30 H 7.077316 6.838229 5.621259 5.777181 7.756834 31 H 8.561840 8.524056 7.435326 7.695864 9.481127 32 H 8.339928 8.450687 7.592142 7.971482 9.370453 33 H 6.525442 6.650362 6.020437 6.474324 7.479360 34 H 4.425908 4.306748 3.570439 4.031257 5.143610 35 C 5.420786 4.979061 3.789664 3.879326 5.789230 36 C 5.498082 5.393497 4.472120 4.833407 6.282447 37 H 6.149966 5.993798 5.133322 5.394788 6.788758 38 H 6.137806 6.178879 5.266632 5.692980 7.134221 39 H 4.616447 4.698140 3.997304 4.560124 5.621745 40 H 6.420132 5.855117 4.593917 4.470555 6.581506 21 22 23 24 25 21 H 0.000000 22 H 2.479580 0.000000 23 H 4.280124 2.456633 0.000000 24 C 6.440445 5.211140 2.955011 0.000000 25 C 6.152333 4.955903 3.099164 1.398664 0.000000 26 C 7.196861 5.793949 4.044775 2.422758 1.391620 27 C 8.336186 6.725476 4.720298 2.800870 2.412826 28 C 8.553475 6.914830 4.625116 2.423737 2.782855 29 C 7.691567 6.225158 3.821341 1.396036 2.405893 30 H 8.130064 6.695622 4.244943 2.144962 3.387483 31 H 9.542156 7.810793 5.489175 3.402853 3.866550 32 H 9.193108 7.510489 5.631736 3.884479 3.394668 33 H 7.282238 5.972249 4.603191 3.402285 2.147294 34 H 5.322072 4.437563 3.036956 2.158019 1.083378 35 C 6.456933 5.585552 3.593323 3.090767 4.342100 36 C 6.440969 5.220662 3.375239 3.846878 5.001052 37 H 7.031941 5.976860 4.369530 4.878484 6.070048 38 H 7.069962 5.513554 3.481841 3.806160 4.957309 39 H 5.498728 4.240484 2.720066 4.032171 4.959630 40 H 7.460868 6.665296 4.615919 3.567710 4.909059 26 27 28 29 30 26 C 0.000000 27 C 1.392743 0.000000 28 C 2.409011 1.391712 0.000000 29 C 2.778690 2.409944 1.391819 0.000000 30 H 3.863671 3.394053 2.151519 1.085045 0.000000 31 H 3.392682 2.150640 1.083710 2.148628 2.476585 32 H 2.150778 1.083612 2.150671 3.393033 4.290715 33 H 1.083805 2.151001 3.392203 3.862484 4.947443 34 H 2.140652 3.388929 3.866141 3.393062 4.288864 35 C 5.486703 5.671063 4.786306 3.413420 2.932821 36 C 6.024020 6.120048 5.222687 3.998114 3.489147 37 H 7.100457 7.146307 6.170659 4.949303 4.299222 38 H 5.770704 5.657278 4.682226 3.631147 3.073478 39 H 6.027153 6.310082 5.613144 4.444810 4.169135 40 H 5.966253 5.986562 4.952613 3.610118 2.898248 31 32 33 34 35 31 H 0.000000 32 H 2.479679 0.000000 33 H 4.289784 2.478492 0.000000 34 H 4.949835 4.281450 2.459343 0.000000 35 C 5.350974 6.716920 6.438966 4.646291 0.000000 36 C 5.682176 7.100904 6.953875 5.331945 1.513284 37 H 6.532464 8.113131 8.041780 6.379464 2.151975 38 H 5.002021 6.556204 6.730560 5.466896 2.215669 39 H 6.190508 7.288943 6.850391 5.117877 2.172928 40 H 5.370648 6.999636 6.968831 5.316744 1.085917 36 37 38 39 40 36 C 0.000000 37 H 1.094841 0.000000 38 H 1.100574 1.759054 0.000000 39 H 1.094473 1.751372 1.759308 0.000000 40 H 2.232738 2.523391 2.738859 3.117695 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 -0.051878 0.053980 0.764695 2 6 0 -1.773043 0.008103 0.138220 3 6 0 -2.754333 0.764906 0.788329 4 6 0 -4.068278 0.757390 0.332854 5 6 0 -4.417828 0.004980 -0.784656 6 6 0 -3.447573 -0.745871 -1.440767 7 6 0 -2.134354 -0.747457 -0.981429 8 1 0 -1.397218 -1.348916 -1.495800 9 1 0 -3.711911 -1.337603 -2.309003 10 1 0 -5.440905 0.003015 -1.141605 11 1 0 -4.818229 1.343765 0.850333 12 1 0 -2.479369 1.354590 1.652787 13 6 0 0.868552 1.402576 -0.077515 14 6 0 2.266866 1.420492 -0.068182 15 6 0 2.963393 2.494367 -0.615025 16 6 0 2.271765 3.555121 -1.191257 17 6 0 0.879736 3.541566 -1.212509 18 6 0 0.182779 2.475814 -0.652956 19 1 0 -0.899980 2.483287 -0.667649 20 1 0 0.334259 4.361844 -1.663716 21 1 0 2.814440 4.387283 -1.623625 22 1 0 4.046708 2.497981 -0.593885 23 1 0 2.821085 0.594320 0.359514 24 6 0 0.737589 -1.477049 0.042396 25 6 0 1.273373 -1.557003 -1.247101 26 6 0 1.839952 -2.742837 -1.704697 27 6 0 1.880580 -3.862784 -0.877775 28 6 0 1.354977 -3.791998 0.408924 29 6 0 0.791494 -2.603813 0.864842 30 1 0 0.393089 -2.541946 1.872199 31 1 0 1.389265 -4.658468 1.058910 32 1 0 2.325366 -4.784526 -1.233824 33 1 0 2.251648 -2.792034 -2.706055 34 1 0 1.253959 -0.693317 -1.900841 35 6 0 -0.098130 0.294495 2.433221 36 6 0 1.127238 0.565563 3.278811 37 1 0 0.836211 1.026905 4.228097 38 1 0 1.722871 -0.324199 3.533386 39 1 0 1.810273 1.269295 2.792913 40 1 0 -0.941919 -0.190343 2.915060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2968473 0.2865177 0.2003991 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 1713.3157417809 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.26D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.80D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999951 -0.003023 0.000460 -0.009463 Ang= -1.14 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. Inv3: Mode=1 IEnd= 26444883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2391 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2374 2086. Error on total polarization charges = 0.01960 SCF Done: E(RB3LYP) = -1115.11732234 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000006507 0.000263995 -0.000037025 2 6 -0.000088036 -0.000041136 -0.000012348 3 6 0.000001889 -0.000038239 0.000031563 4 6 0.000009979 0.000004892 0.000025148 5 6 0.000011042 0.000007414 -0.000012940 6 6 -0.000011571 -0.000016992 -0.000009812 7 6 0.000029909 0.000016900 -0.000041086 8 1 -0.000027742 0.000014693 -0.000083233 9 1 0.000002052 -0.000006488 0.000000116 10 1 -0.000006020 0.000005099 -0.000000017 11 1 -0.000001126 0.000000499 -0.000000550 12 1 -0.000006620 -0.000011876 -0.000003715 13 6 0.000203231 -0.000070976 0.000424604 14 6 -0.000051277 -0.000075349 -0.000018810 15 6 0.000074663 -0.000071876 0.000029333 16 6 -0.000017642 -0.000023067 0.000009705 17 6 0.000013844 -0.000086338 -0.000062730 18 6 0.000063543 0.000098398 -0.000052272 19 1 -0.000047885 0.000055597 -0.000053316 20 1 -0.000020117 0.000009677 -0.000001391 21 1 -0.000015911 0.000006460 0.000004287 22 1 -0.000008257 0.000005438 0.000008295 23 1 -0.000220344 -0.000070090 -0.000062941 24 6 -0.000053623 -0.000011139 -0.000085929 25 6 0.000114190 0.000016534 -0.000000080 26 6 -0.000017789 -0.000009415 0.000001658 27 6 -0.000003892 0.000017085 0.000022608 28 6 0.000031468 -0.000013950 0.000005160 29 6 -0.000023894 -0.000010760 0.000036114 30 1 0.000022535 0.000003234 -0.000019639 31 1 0.000002144 -0.000004399 0.000005856 32 1 0.000000565 0.000001003 -0.000007679 33 1 -0.000001153 -0.000001487 -0.000000878 34 1 0.000027312 0.000032661 0.000038511 35 6 -0.000027243 -0.000190220 -0.000148126 36 6 0.000105246 0.000085240 0.000128917 37 1 -0.000036418 0.000011069 0.000018666 38 1 0.000004700 -0.000002434 -0.000000440 39 1 -0.000089783 0.000108232 -0.000001607 40 1 0.000064542 -0.000007887 -0.000073977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424604 RMS 0.000070471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765336 RMS 0.000103787 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 15 16 17 18 19 20 DE= 1.76D-05 DEPred=-2.04D-05 R=-8.65D-01 Trust test=-8.65D-01 RLast= 1.13D-01 DXMaxT set to 2.85D-01 ITU= -1 1 -1 1 1 1 -1 1 -1 1 0 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00266 0.00365 0.00479 0.00764 Eigenvalues --- 0.01004 0.01676 0.01760 0.01851 0.02116 Eigenvalues --- 0.02128 0.02153 0.02168 0.02177 0.02192 Eigenvalues --- 0.02195 0.02203 0.02208 0.02213 0.02215 Eigenvalues --- 0.02221 0.02223 0.02225 0.02234 0.02264 Eigenvalues --- 0.02275 0.02327 0.02360 0.02371 0.02383 Eigenvalues --- 0.02393 0.02405 0.02506 0.06210 0.06455 Eigenvalues --- 0.06673 0.07005 0.08001 0.12952 0.14938 Eigenvalues --- 0.15937 0.15960 0.15976 0.15987 0.15994 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16011 0.16036 0.16039 Eigenvalues --- 0.16089 0.16245 0.16474 0.19086 0.19918 Eigenvalues --- 0.21978 0.21996 0.22003 0.22012 0.22041 Eigenvalues --- 0.22092 0.23018 0.23472 0.23527 0.23970 Eigenvalues --- 0.24874 0.25019 0.25516 0.26327 0.27970 Eigenvalues --- 0.30624 0.33357 0.34727 0.34967 0.35195 Eigenvalues --- 0.35571 0.35638 0.35640 0.35645 0.35669 Eigenvalues --- 0.35673 0.35675 0.35685 0.35751 0.35782 Eigenvalues --- 0.35790 0.35805 0.35829 0.35929 0.36479 Eigenvalues --- 0.38574 0.42244 0.42287 0.42553 0.42624 Eigenvalues --- 0.43802 0.44594 0.46078 0.46086 0.46473 Eigenvalues --- 0.46590 0.47134 0.47340 0.47546 0.47741 Eigenvalues --- 0.47986 0.49247 0.49473 0.55109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.28829022D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28536 0.71464 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03253938 RMS(Int)= 0.00031698 Iteration 2 RMS(Cart)= 0.00051804 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46237 -0.00010 0.00010 0.00050 0.00060 3.46297 R2 3.47176 -0.00029 -0.00095 0.00008 -0.00087 3.47090 R3 3.52981 -0.00009 -0.00009 0.00108 0.00100 3.53080 R4 3.18685 0.00003 -0.00021 -0.00067 -0.00088 3.18596 R5 2.64448 0.00002 -0.00016 0.00003 -0.00013 2.64435 R6 2.64226 -0.00007 0.00025 -0.00012 0.00012 2.64238 R7 2.62799 0.00002 0.00003 0.00006 0.00009 2.62808 R8 2.04459 -0.00000 0.00005 0.00002 0.00007 2.04466 R9 2.63014 0.00002 -0.00005 -0.00002 -0.00007 2.63007 R10 2.04758 -0.00000 0.00001 -0.00001 0.00000 2.04759 R11 2.62913 0.00002 0.00001 0.00009 0.00009 2.62923 R12 2.04763 0.00000 0.00000 -0.00000 0.00000 2.04764 R13 2.62906 -0.00002 -0.00004 -0.00009 -0.00013 2.62893 R14 2.04742 -0.00000 -0.00001 0.00002 0.00001 2.04742 R15 2.04379 0.00007 -0.00004 0.00007 0.00003 2.04382 R16 2.64271 0.00003 -0.00043 0.00011 -0.00032 2.64239 R17 2.64106 -0.00003 0.00004 -0.00013 -0.00008 2.64098 R18 2.63032 -0.00009 0.00007 0.00018 0.00025 2.63056 R19 2.04636 0.00019 0.00037 -0.00008 0.00028 2.04664 R20 2.62909 -0.00004 -0.00012 -0.00018 -0.00030 2.62879 R21 2.04757 -0.00001 -0.00001 0.00000 -0.00001 2.04756 R22 2.63098 -0.00001 0.00011 0.00016 0.00027 2.63125 R23 2.04748 -0.00000 0.00001 0.00001 0.00002 2.04750 R24 2.62847 -0.00004 -0.00012 -0.00024 -0.00036 2.62811 R25 2.04753 -0.00000 -0.00000 0.00000 0.00000 2.04753 R26 2.04635 -0.00007 -0.00003 0.00008 0.00005 2.04640 R27 2.64309 -0.00007 0.00018 -0.00015 0.00003 2.64312 R28 2.63813 -0.00003 -0.00026 -0.00004 -0.00030 2.63783 R29 2.62978 0.00002 -0.00016 0.00006 -0.00010 2.62968 R30 2.04729 0.00005 0.00022 -0.00008 0.00014 2.04742 R31 2.63190 0.00002 0.00017 -0.00003 0.00014 2.63204 R32 2.04809 -0.00000 0.00000 0.00001 0.00001 2.04811 R33 2.62996 0.00004 -0.00005 -0.00005 -0.00010 2.62986 R34 2.04773 0.00000 0.00000 0.00000 0.00001 2.04773 R35 2.63016 -0.00003 0.00010 0.00008 0.00017 2.63033 R36 2.04792 0.00000 0.00001 -0.00001 -0.00000 2.04792 R37 2.05044 0.00001 0.00004 -0.00002 0.00002 2.05046 R38 2.85969 -0.00018 -0.00082 0.00003 -0.00079 2.85890 R39 2.05209 -0.00004 -0.00018 -0.00007 -0.00025 2.05183 R40 2.06895 -0.00004 -0.00011 0.00024 0.00013 2.06908 R41 2.07978 -0.00000 -0.00007 0.00003 -0.00004 2.07974 R42 2.06825 0.00008 0.00021 -0.00022 -0.00001 2.06824 A1 1.90951 0.00023 0.00247 0.00021 0.00268 1.91218 A2 1.81759 -0.00022 -0.00018 -0.00173 -0.00192 1.81567 A3 1.89242 0.00019 0.00146 0.00058 0.00204 1.89446 A4 1.78509 -0.00004 -0.00101 0.00122 0.00022 1.78530 A5 1.94187 -0.00027 -0.00329 -0.00150 -0.00479 1.93708 A6 2.10724 0.00013 0.00092 0.00119 0.00211 2.10935 A7 2.07869 0.00024 0.00033 -0.00001 0.00031 2.07900 A8 2.12949 -0.00030 -0.00026 -0.00000 -0.00026 2.12923 A9 2.07492 0.00006 -0.00007 0.00000 -0.00007 2.07485 A10 2.10303 -0.00004 0.00004 0.00006 0.00009 2.10312 A11 2.08027 0.00002 -0.00039 -0.00010 -0.00049 2.07978 A12 2.09988 0.00003 0.00035 0.00005 0.00040 2.10028 A13 2.09808 -0.00002 0.00003 -0.00009 -0.00006 2.09802 A14 2.08818 0.00001 0.00001 0.00001 0.00002 2.08820 A15 2.09692 0.00001 -0.00004 0.00008 0.00004 2.09696 A16 2.08892 0.00002 -0.00000 -0.00001 -0.00001 2.08891 A17 2.09741 -0.00000 -0.00009 0.00014 0.00005 2.09746 A18 2.09685 -0.00002 0.00009 -0.00012 -0.00004 2.09682 A19 2.09808 -0.00001 -0.00002 0.00006 0.00003 2.09811 A20 2.09731 0.00000 0.00002 -0.00005 -0.00003 2.09728 A21 2.08778 0.00001 0.00000 -0.00000 -0.00000 2.08778 A22 2.10329 -0.00001 0.00002 -0.00001 0.00001 2.10330 A23 2.10045 -0.00005 0.00002 0.00009 0.00011 2.10055 A24 2.07940 0.00006 -0.00005 -0.00008 -0.00012 2.07928 A25 2.10284 -0.00077 -0.00127 0.00068 -0.00060 2.10224 A26 2.10205 0.00069 0.00083 -0.00105 -0.00023 2.10182 A27 2.07549 0.00008 0.00030 0.00018 0.00048 2.07597 A28 2.10322 -0.00003 -0.00007 -0.00016 -0.00023 2.10299 A29 2.09972 -0.00001 -0.00029 0.00011 -0.00017 2.09955 A30 2.08022 0.00004 0.00035 0.00005 0.00040 2.08062 A31 2.09693 -0.00002 -0.00010 -0.00007 -0.00017 2.09676 A32 2.08889 0.00001 0.00005 0.00006 0.00012 2.08900 A33 2.09736 0.00001 0.00005 0.00001 0.00005 2.09741 A34 2.08972 0.00002 0.00010 0.00011 0.00021 2.08993 A35 2.09657 -0.00001 -0.00015 0.00011 -0.00004 2.09653 A36 2.09690 -0.00001 0.00005 -0.00022 -0.00017 2.09673 A37 2.09707 0.00004 -0.00002 -0.00001 -0.00003 2.09703 A38 2.09710 -0.00002 -0.00002 -0.00009 -0.00011 2.09699 A39 2.08902 -0.00001 0.00004 0.00010 0.00014 2.08916 A40 2.10385 -0.00009 -0.00021 -0.00006 -0.00027 2.10357 A41 2.09614 0.00007 0.00008 -0.00013 -0.00005 2.09609 A42 2.08320 0.00002 0.00013 0.00019 0.00032 2.08352 A43 2.17156 -0.00016 -0.00061 0.00102 0.00041 2.17197 A44 2.03764 0.00007 0.00052 -0.00103 -0.00050 2.03713 A45 2.07398 0.00009 0.00010 0.00000 0.00010 2.07408 A46 2.10346 -0.00005 0.00003 -0.00006 -0.00004 2.10343 A47 2.09890 0.00000 -0.00013 0.00018 0.00005 2.09895 A48 2.08082 0.00005 0.00010 -0.00012 -0.00002 2.08081 A49 2.09655 -0.00001 -0.00012 0.00010 -0.00003 2.09652 A50 2.09110 0.00001 0.00004 0.00001 0.00006 2.09116 A51 2.09553 0.00000 0.00008 -0.00011 -0.00003 2.09551 A52 2.09096 0.00002 0.00006 -0.00004 0.00002 2.09098 A53 2.09543 -0.00001 0.00001 -0.00010 -0.00009 2.09535 A54 2.09678 -0.00001 -0.00008 0.00014 0.00006 2.09685 A55 2.09344 -0.00002 0.00002 -0.00007 -0.00005 2.09339 A56 2.09660 0.00001 0.00001 0.00004 0.00005 2.09665 A57 2.09313 0.00000 -0.00003 0.00003 0.00001 2.09313 A58 2.10794 -0.00003 -0.00007 0.00007 -0.00000 2.10794 A59 2.07916 0.00000 -0.00018 -0.00003 -0.00021 2.07895 A60 2.09606 0.00003 0.00026 -0.00004 0.00021 2.09628 A61 2.16059 -0.00034 -0.00216 0.00011 -0.00207 2.15853 A62 1.97866 0.00025 0.00191 0.00268 0.00459 1.98325 A63 2.05018 0.00010 0.00198 -0.00063 0.00133 2.05151 A64 1.92274 0.00000 0.00048 0.00109 0.00157 1.92432 A65 2.00719 0.00002 0.00039 -0.00071 -0.00032 2.00687 A66 1.95244 -0.00012 -0.00129 -0.00034 -0.00163 1.95080 A67 1.85872 0.00001 0.00013 -0.00017 -0.00004 1.85869 A68 1.85447 0.00008 0.00099 0.00006 0.00105 1.85552 A69 1.85956 0.00002 -0.00060 0.00009 -0.00051 1.85905 D1 -1.57771 -0.00002 -0.00456 -0.01091 -0.01547 -1.59318 D2 1.54942 -0.00002 -0.00462 -0.01204 -0.01666 1.53276 D3 2.80761 0.00003 -0.00429 -0.01157 -0.01586 2.79175 D4 -0.34844 0.00003 -0.00435 -0.01270 -0.01706 -0.36550 D5 0.54300 -0.00009 -0.00618 -0.01226 -0.01843 0.52457 D6 -2.61305 -0.00009 -0.00624 -0.01339 -0.01963 -2.63268 D7 -2.82867 0.00021 0.02421 0.01512 0.03932 -2.78935 D8 0.39415 0.00020 0.02631 0.01794 0.04425 0.43840 D9 -0.90911 0.00003 0.02443 0.01381 0.03824 -0.87087 D10 2.31371 0.00003 0.02653 0.01663 0.04317 2.35688 D11 1.36393 -0.00001 0.02286 0.01520 0.03806 1.40199 D12 -1.69644 -0.00001 0.02497 0.01803 0.04300 -1.65344 D13 1.45187 -0.00001 -0.01573 -0.00187 -0.01760 1.43427 D14 -1.69532 0.00001 -0.01323 -0.00184 -0.01508 -1.71040 D15 -0.53646 -0.00017 -0.01798 -0.00195 -0.01993 -0.55638 D16 2.59954 -0.00015 -0.01548 -0.00192 -0.01740 2.58214 D17 -2.70304 0.00014 -0.01331 -0.00178 -0.01510 -2.71813 D18 0.43296 0.00016 -0.01082 -0.00175 -0.01257 0.42039 D19 -2.99862 -0.00001 0.01156 0.00870 0.02026 -2.97835 D20 0.60810 -0.00007 0.00688 0.00378 0.01066 0.61875 D21 -0.89791 0.00022 0.01353 0.00841 0.02194 -0.87597 D22 2.70880 0.00017 0.00885 0.00349 0.01234 2.72114 D23 1.19283 0.00003 0.00986 0.00970 0.01956 1.21239 D24 -1.48364 -0.00002 0.00518 0.00478 0.00995 -1.47368 D25 3.13526 -0.00001 -0.00039 -0.00115 -0.00154 3.13372 D26 -0.00966 -0.00001 -0.00021 -0.00118 -0.00139 -0.01106 D27 0.00767 -0.00001 -0.00033 -0.00005 -0.00038 0.00729 D28 -3.13725 -0.00001 -0.00015 -0.00008 -0.00023 -3.13749 D29 -3.12689 0.00000 0.00004 0.00184 0.00188 -3.12500 D30 0.02540 -0.00000 0.00043 0.00168 0.00211 0.02751 D31 0.00028 0.00000 -0.00001 0.00071 0.00069 0.00097 D32 -3.13062 -0.00000 0.00038 0.00055 0.00092 -3.12970 D33 -0.01076 0.00001 0.00034 -0.00061 -0.00027 -0.01103 D34 3.13509 0.00001 0.00029 -0.00048 -0.00020 3.13489 D35 3.13420 0.00000 0.00017 -0.00058 -0.00041 3.13379 D36 -0.00313 0.00000 0.00011 -0.00045 -0.00034 -0.00348 D37 0.00578 0.00000 -0.00002 0.00062 0.00060 0.00638 D38 -3.13689 0.00000 -0.00021 0.00047 0.00027 -3.13663 D39 -3.14009 0.00000 0.00004 0.00049 0.00053 -3.13956 D40 0.00042 0.00000 -0.00015 0.00034 0.00020 0.00062 D41 0.00216 -0.00001 -0.00032 0.00003 -0.00029 0.00187 D42 3.13721 -0.00000 -0.00033 -0.00002 -0.00035 3.13687 D43 -3.13836 -0.00001 -0.00013 0.00018 0.00005 -3.13831 D44 -0.00330 -0.00000 -0.00014 0.00013 -0.00001 -0.00331 D45 -0.00518 0.00001 0.00034 -0.00070 -0.00036 -0.00555 D46 3.12584 0.00001 -0.00004 -0.00054 -0.00059 3.12525 D47 -3.14028 0.00000 0.00034 -0.00065 -0.00031 -3.14058 D48 -0.00925 0.00000 -0.00004 -0.00049 -0.00053 -0.00978 D49 -3.05394 0.00002 0.00269 0.00294 0.00563 -3.04832 D50 0.09479 0.00006 0.00361 0.00244 0.00605 0.10084 D51 0.00764 0.00005 0.00064 0.00010 0.00073 0.00838 D52 -3.12681 0.00009 0.00156 -0.00040 0.00116 -3.12565 D53 3.06652 -0.00007 -0.00236 -0.00241 -0.00477 3.06175 D54 -0.07638 -0.00007 -0.00250 -0.00268 -0.00519 -0.08157 D55 0.00490 -0.00004 -0.00021 0.00035 0.00014 0.00504 D56 -3.13801 -0.00003 -0.00035 0.00008 -0.00028 -3.13829 D57 -0.01307 -0.00003 -0.00074 -0.00035 -0.00109 -0.01416 D58 3.13349 0.00001 -0.00004 -0.00042 -0.00047 3.13302 D59 3.12146 -0.00007 -0.00166 0.00014 -0.00151 3.11995 D60 -0.01517 -0.00004 -0.00096 0.00007 -0.00089 -0.01606 D61 0.00586 0.00000 0.00041 0.00015 0.00056 0.00642 D62 -3.13339 0.00003 0.00090 -0.00000 0.00090 -3.13249 D63 -3.14072 -0.00004 -0.00029 0.00023 -0.00006 -3.14078 D64 0.00321 -0.00001 0.00020 0.00008 0.00028 0.00349 D65 0.00664 0.00001 0.00001 0.00029 0.00031 0.00695 D66 -3.13651 0.00002 0.00036 0.00014 0.00050 -3.13600 D67 -3.13730 -0.00001 -0.00048 0.00045 -0.00003 -3.13732 D68 0.00274 -0.00000 -0.00013 0.00030 0.00017 0.00291 D69 -0.01207 0.00001 -0.00011 -0.00055 -0.00066 -0.01273 D70 3.13083 0.00000 0.00003 -0.00027 -0.00024 3.13058 D71 3.13107 -0.00001 -0.00046 -0.00040 -0.00085 3.13022 D72 -0.00922 -0.00001 -0.00031 -0.00013 -0.00044 -0.00966 D73 -3.13814 0.00002 0.00234 0.00011 0.00245 -3.13569 D74 0.00635 0.00000 0.00291 -0.00029 0.00263 0.00897 D75 0.00916 0.00000 -0.00021 0.00009 -0.00012 0.00903 D76 -3.12954 -0.00002 0.00037 -0.00031 0.00005 -3.12949 D77 3.13529 -0.00002 -0.00192 -0.00014 -0.00207 3.13323 D78 -0.01342 -0.00002 -0.00209 -0.00008 -0.00217 -0.01559 D79 -0.01157 -0.00000 0.00042 -0.00011 0.00031 -0.01126 D80 3.12290 -0.00001 0.00026 -0.00005 0.00021 3.12312 D81 -0.00243 -0.00000 0.00011 -0.00016 -0.00005 -0.00248 D82 3.14143 -0.00000 0.00009 -0.00010 -0.00001 3.14142 D83 3.13630 0.00002 -0.00046 0.00023 -0.00022 3.13607 D84 -0.00303 0.00001 -0.00048 0.00030 -0.00019 -0.00322 D85 -0.00207 -0.00000 -0.00023 0.00026 0.00004 -0.00203 D86 -3.13756 0.00000 -0.00010 0.00019 0.00009 -3.13747 D87 3.13725 0.00000 -0.00020 0.00020 -0.00000 3.13725 D88 0.00176 0.00001 -0.00007 0.00012 0.00005 0.00181 D89 -0.00031 0.00000 0.00044 -0.00028 0.00015 -0.00015 D90 -3.13508 0.00000 -0.00004 -0.00001 -0.00005 -3.13513 D91 3.13518 -0.00000 0.00031 -0.00021 0.00010 3.13529 D92 0.00041 -0.00000 -0.00017 0.00006 -0.00010 0.00031 D93 0.00723 -0.00000 -0.00054 0.00021 -0.00033 0.00690 D94 -3.12717 0.00000 -0.00038 0.00015 -0.00023 -3.12740 D95 -3.14116 0.00000 -0.00007 -0.00006 -0.00013 -3.14129 D96 0.00762 0.00001 0.00010 -0.00012 -0.00003 0.00759 D97 2.79421 -0.00006 -0.01278 -0.02039 -0.03317 2.76104 D98 -1.38873 -0.00004 -0.01198 -0.02027 -0.03225 -1.42098 D99 0.73565 -0.00010 -0.01352 -0.02096 -0.03447 0.70117 D100 -0.82994 0.00002 -0.00800 -0.01448 -0.02248 -0.85242 D101 1.27031 0.00004 -0.00720 -0.01436 -0.02156 1.24875 D102 -2.88850 -0.00001 -0.00873 -0.01505 -0.02378 -2.91228 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.151172 0.001800 NO RMS Displacement 0.032576 0.001200 NO Predicted change in Energy=-2.187386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.038985 -0.160288 0.015132 2 6 0 -0.111607 -0.050824 1.838176 3 6 0 1.003367 -0.341492 2.632201 4 6 0 0.923858 -0.258483 4.018163 5 6 0 -0.265172 0.128268 4.629444 6 6 0 -1.377305 0.424432 3.847626 7 6 0 -1.303102 0.332646 2.461474 8 1 0 -2.182530 0.552110 1.871412 9 1 0 -2.308086 0.722045 4.315534 10 1 0 -0.325196 0.197216 5.709144 11 1 0 1.793991 -0.492677 4.619888 12 1 0 1.928768 -0.634956 2.154488 13 6 0 0.528825 1.475792 -0.660766 14 6 0 0.308467 1.780948 -2.007443 15 6 0 0.778029 2.975115 -2.547106 16 6 0 1.457908 3.884892 -1.743852 17 6 0 1.673718 3.593036 -0.399598 18 6 0 1.218815 2.393102 0.136471 19 1 0 1.402510 2.174432 1.181045 20 1 0 2.197940 4.299220 0.233241 21 1 0 1.815911 4.818075 -2.162133 22 1 0 0.606911 3.194809 -3.594234 23 1 0 -0.236561 1.092580 -2.641528 24 6 0 -1.725926 -0.322681 -0.576232 25 6 0 -2.603138 0.752299 -0.752929 26 6 0 -3.905956 0.536461 -1.191719 27 6 0 -4.347214 -0.756622 -1.462204 28 6 0 -3.480499 -1.832478 -1.294698 29 6 0 -2.177137 -1.613185 -0.858156 30 1 0 -1.495109 -2.448678 -0.739268 31 1 0 -3.816456 -2.840189 -1.509357 32 1 0 -5.360764 -0.923080 -1.807498 33 1 0 -4.576158 1.377784 -1.324593 34 1 0 -2.273642 1.764642 -0.551786 35 6 0 1.187770 -1.336384 -0.358342 36 6 0 1.729986 -1.566751 -1.751787 37 1 0 2.698097 -2.075824 -1.702462 38 1 0 1.088646 -2.177612 -2.405045 39 1 0 1.904731 -0.624434 -2.280334 40 1 0 1.185046 -2.180021 0.325174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832526 0.000000 3 C 2.794980 1.399332 0.000000 4 C 4.100841 2.422324 1.390721 0.000000 5 C 4.633320 2.801220 2.412229 1.391774 0.000000 6 C 4.127443 2.421931 2.780557 2.406409 1.391327 7 C 2.833509 1.398289 2.409027 2.780659 2.412294 8 H 2.981344 2.157164 3.395182 3.862026 3.385653 9 H 4.978023 3.399875 3.863993 3.390476 2.150490 10 H 5.716836 3.884783 3.394535 2.151097 1.083563 11 H 4.939059 3.400655 2.144491 1.083536 2.150771 12 H 2.893688 2.145785 1.081987 2.150549 3.394303 13 C 1.836720 2.997569 3.790955 5.005611 5.516573 14 C 2.816350 4.280261 5.149168 6.391081 6.863577 15 C 4.116066 5.401709 6.154338 7.319849 7.790744 16 C 4.633664 5.548347 6.100718 7.117132 7.596060 17 C 4.114826 4.633868 5.012154 5.908731 6.407432 18 C 2.815408 3.261686 3.708516 4.710142 5.245808 19 H 2.944396 2.770584 2.931730 3.767946 4.342742 20 H 4.959422 5.180029 5.358938 6.059832 6.541435 21 H 5.716821 6.589687 7.089922 8.047562 8.511799 22 H 4.960518 6.368790 7.171548 8.365063 8.820040 23 H 2.950161 4.625012 5.604123 6.893724 7.334696 24 C 1.868421 2.917071 4.212296 5.304144 5.425516 25 C 2.898887 3.683281 5.065803 6.018696 5.901309 26 C 4.183839 4.891038 6.284474 7.148560 6.878072 27 C 4.666570 5.415813 6.750200 7.620155 7.386086 28 C 4.110796 4.933419 6.143991 7.078299 7.019851 29 C 2.790114 3.738662 4.890337 5.935476 6.066467 30 H 2.856448 3.782460 4.695681 5.769013 6.080828 31 H 4.936635 5.719480 6.828374 7.725883 7.688188 32 H 5.749880 6.450227 7.781474 8.595144 8.276752 33 H 5.045798 5.654754 7.052888 7.840446 7.456303 34 H 3.061862 3.698950 5.031139 5.933084 5.792825 35 C 1.685939 2.857575 3.157081 4.515010 5.397616 36 C 2.821281 4.310144 4.609619 5.971075 6.897381 37 H 3.700039 4.952897 4.966822 6.259090 7.330213 38 H 3.320940 4.895790 5.362132 6.705805 7.525553 39 H 2.994262 4.621339 5.002551 6.384912 7.281489 40 H 2.342840 2.916156 2.955600 4.171175 5.094906 6 7 8 9 10 6 C 0.000000 7 C 1.391168 0.000000 8 H 2.137782 1.081541 0.000000 9 H 1.083450 2.144565 2.453238 0.000000 10 H 2.150304 3.394407 4.278297 2.479807 0.000000 11 H 3.390367 3.864181 4.945545 4.288964 2.480602 12 H 3.862530 3.387547 4.288592 4.945958 4.290507 13 C 5.006425 3.796199 3.823160 5.777522 6.552852 14 C 6.242099 4.966483 4.770809 6.924425 7.902876 15 C 7.214156 6.033211 5.844584 7.854697 8.780632 16 C 7.160855 6.158441 6.118035 7.804004 8.504444 17 C 6.114549 5.260926 5.410671 6.806602 7.269387 18 C 4.938438 4.001398 4.238917 5.718044 6.185513 19 H 4.230901 3.514543 3.995127 5.069810 5.234313 20 H 6.392193 5.740735 5.992742 7.054472 7.292336 21 H 8.100490 7.157169 7.103201 8.703160 9.375163 22 H 8.184949 6.965037 6.681177 8.784999 9.818719 23 H 6.622450 5.268363 4.944242 7.268372 8.399004 24 C 4.500026 3.136223 2.639073 5.035845 6.460518 25 C 4.772345 3.492648 2.665361 5.077134 6.874266 26 C 5.639293 4.490235 3.514713 5.737374 7.781956 27 C 6.197544 5.084129 4.184690 6.302916 8.277359 28 C 5.996713 4.851561 4.170759 6.274937 7.945401 29 C 5.189991 3.945902 3.484117 5.677809 7.059509 30 H 5.413709 4.244689 4.036450 6.022080 7.067636 31 H 6.730861 5.670214 5.060337 6.992428 8.574468 32 H 7.047281 6.022092 5.080525 7.036818 9.116574 33 H 6.155761 5.112682 4.077455 6.114342 8.302884 34 H 4.685554 3.474522 2.711166 4.977851 6.741848 35 C 5.231658 4.116002 4.460620 6.188962 6.438586 36 C 6.706228 5.528011 5.738024 7.639175 7.937308 37 H 7.325549 6.256892 6.595387 8.313015 8.320993 38 H 7.207458 5.975355 6.036560 8.069200 8.571980 39 H 7.030205 5.804390 5.943648 7.941430 8.335434 40 H 5.075085 4.131362 4.603906 6.045405 6.076119 11 12 13 14 15 11 H 0.000000 12 H 2.473177 0.000000 13 C 5.775883 3.786919 0.000000 14 C 7.162239 5.077759 1.398290 0.000000 15 C 8.026429 6.038361 2.422468 1.392035 0.000000 16 C 7.731315 5.987302 2.800006 2.411903 1.391096 17 C 6.473234 4.946142 2.421097 2.780781 2.407463 18 C 5.362795 3.707501 1.397545 2.408284 2.781118 19 H 4.369481 3.019470 2.154923 3.393849 3.863960 20 H 6.509079 5.301861 3.399550 3.864255 3.391126 21 H 8.613964 6.955681 3.883497 3.394180 2.149862 22 H 9.081768 7.032938 3.400934 2.146155 1.083524 23 H 7.704826 5.538483 2.157796 1.083037 2.140618 24 C 6.278406 4.572870 2.885403 3.257664 4.585803 25 C 7.053501 5.560190 3.215762 3.333071 4.426316 26 C 8.205077 6.827394 4.564157 4.469397 5.451956 27 C 8.647306 7.244529 5.422336 5.330282 6.432028 28 C 8.037265 6.526186 5.236525 5.284043 6.543434 29 C 6.858160 5.185692 4.111322 4.361103 5.712972 30 H 6.585186 4.835943 4.416326 4.769789 6.152476 31 H 8.634557 7.162012 6.182982 6.214337 7.483580 32 H 9.627412 8.301664 6.461953 6.284260 7.309427 33 H 8.911469 7.646514 5.148895 4.948574 5.719556 34 H 6.956101 5.544569 2.819421 2.964201 3.841776 35 C 5.085481 2.712083 2.904135 3.634620 4.852587 36 C 6.461887 4.020789 3.448214 3.645979 4.708216 37 H 6.579960 4.188560 4.290088 4.547311 5.469193 38 H 7.258526 4.886198 4.086964 4.054253 5.164035 39 H 6.902369 4.434900 2.987820 2.899723 3.781187 40 H 4.654301 2.507337 3.842873 4.679612 5.915326 16 17 18 19 20 16 C 0.000000 17 C 1.392398 0.000000 18 C 2.412098 1.390737 0.000000 19 H 3.388770 2.141127 1.082911 0.000000 20 H 2.151328 1.083508 2.145072 2.458814 0.000000 21 H 1.083493 2.151155 3.394200 4.282124 2.480519 22 H 2.150425 3.391514 3.864625 4.947468 4.289600 23 H 3.387337 3.863638 3.395107 4.297560 4.947083 24 C 5.404054 5.188605 4.068774 4.371579 6.116693 25 C 5.223711 5.146468 4.253304 4.669896 6.050085 26 C 6.347273 6.411152 5.610212 6.040924 7.310705 27 C 7.437904 7.503351 6.592207 6.974035 8.442459 28 C 7.568218 7.536801 6.479762 6.784423 8.495704 29 C 6.650327 6.491849 5.345288 5.596271 7.435656 30 H 7.060000 6.830751 5.619176 5.784198 7.753613 31 H 8.549890 8.529945 7.446478 7.721547 9.496356 32 H 8.343557 8.477112 7.620167 8.016723 9.411219 33 H 6.547620 6.695066 6.061954 6.531258 7.539897 34 H 4.454318 4.352912 3.614681 4.084694 5.199558 35 C 5.408727 4.953487 3.762296 3.839486 5.755905 36 C 5.458433 5.334321 4.416701 4.764997 6.210388 37 H 6.088507 5.906165 5.053836 5.296965 6.681189 38 H 6.109622 6.137142 5.231413 5.647906 7.080991 39 H 4.563056 4.623591 3.926443 4.479623 5.535919 40 H 6.413929 5.838860 4.577139 4.443092 6.558579 21 22 23 24 25 21 H 0.000000 22 H 2.479433 0.000000 23 H 4.280394 2.457328 0.000000 24 C 6.441045 5.188757 2.913181 0.000000 25 C 6.168013 4.933892 3.046848 1.398679 0.000000 26 C 7.212051 5.762366 3.984429 2.422700 1.391566 27 C 8.339739 6.686009 4.659165 2.800785 2.412823 28 C 8.546008 6.875202 4.570892 2.423676 2.782867 29 C 7.681529 6.193049 3.777223 1.395877 2.405840 30 H 8.111294 6.664703 4.212250 2.144697 3.387355 31 H 9.528834 7.767502 5.437291 3.402776 3.866561 32 H 9.197353 7.467435 5.569197 3.884397 3.394630 33 H 7.307231 5.942816 4.543981 3.402270 2.147286 34 H 5.351740 4.427127 2.994727 2.158126 1.083450 35 C 6.444035 5.598223 3.625124 3.092684 4.346180 36 C 6.398575 5.227653 3.425053 3.856549 5.015145 37 H 6.965299 5.977578 4.419598 4.890183 6.083008 38 H 7.037582 5.523508 3.536418 3.834990 4.994310 39 H 5.444517 4.242321 2.768344 4.022026 4.954719 40 H 7.453726 6.677185 4.640280 3.568754 4.910310 26 27 28 29 30 26 C 0.000000 27 C 1.392815 0.000000 28 C 2.409043 1.391661 0.000000 29 C 2.778679 2.409939 1.391909 0.000000 30 H 3.863671 3.394141 2.151739 1.085056 0.000000 31 H 3.392738 2.150623 1.083710 2.148714 2.476887 32 H 2.150793 1.083615 2.150666 3.393078 4.290904 33 H 1.083813 2.151055 3.392218 3.862481 4.947452 34 H 2.140652 3.389001 3.866225 3.393065 4.288745 35 C 5.490729 5.673683 4.787024 3.413067 2.929188 36 C 6.041608 6.137795 5.237241 4.008284 3.493455 37 H 7.120282 7.171780 6.196817 4.969386 4.318534 38 H 5.812435 5.697081 4.714772 3.657428 3.086110 39 H 6.024686 6.306633 5.606385 4.434170 4.154715 40 H 5.966451 5.985539 4.950967 3.609133 2.896280 31 32 33 34 35 31 H 0.000000 32 H 2.479734 0.000000 33 H 4.289823 2.478463 0.000000 34 H 4.949918 4.281470 2.459363 0.000000 35 C 5.350565 6.719685 6.443850 4.651361 0.000000 36 C 5.695914 7.120123 6.972821 5.344831 1.512864 37 H 6.562084 8.141566 8.061326 6.386817 2.152793 38 H 5.030039 6.597408 6.774822 5.502810 2.215059 39 H 6.183523 7.286987 6.850127 5.114134 2.171396 40 H 5.368086 6.998272 6.969302 5.319017 1.085783 36 37 38 39 40 36 C 0.000000 37 H 1.094910 0.000000 38 H 1.100552 1.759067 0.000000 39 H 1.094467 1.752113 1.758951 0.000000 40 H 2.233121 2.532092 2.731921 3.118729 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 -0.052829 0.060302 0.762534 2 6 0 -1.774350 0.046460 0.134581 3 6 0 -2.743947 0.814701 0.788660 4 6 0 -4.057079 0.832732 0.330989 5 6 0 -4.417128 0.094971 -0.792892 6 6 0 -3.458483 -0.667480 -1.452785 7 6 0 -2.146445 -0.694888 -0.991100 8 1 0 -1.418887 -1.305503 -1.508341 9 1 0 -3.731197 -1.248217 -2.325847 10 1 0 -5.439385 0.113039 -1.151742 11 1 0 -4.798020 1.427602 0.851746 12 1 0 -2.460170 1.393147 1.657893 13 6 0 0.900915 1.380402 -0.086727 14 6 0 2.298357 1.339610 -0.113318 15 6 0 3.025530 2.393793 -0.658916 16 6 0 2.364703 3.492320 -1.199003 17 6 0 0.973092 3.536930 -1.184857 18 6 0 0.246324 2.491372 -0.625603 19 1 0 -0.835232 2.543796 -0.612081 20 1 0 0.451542 4.386986 -1.608388 21 1 0 2.930725 4.308875 -1.631222 22 1 0 4.108235 2.352200 -0.665572 23 1 0 2.827595 0.482657 0.284813 24 6 0 0.700984 -1.494715 0.052124 25 6 0 1.216499 -1.603443 -1.243532 26 6 0 1.754017 -2.806278 -1.691551 27 6 0 1.785571 -3.914727 -0.848771 28 6 0 1.280048 -3.815343 0.444013 29 6 0 0.745399 -2.610144 0.890169 30 1 0 0.362550 -2.525914 1.901939 31 1 0 1.307406 -4.672775 1.106198 32 1 0 2.207866 -4.849762 -1.197479 33 1 0 2.150228 -2.877838 -2.697804 34 1 0 1.204037 -0.749007 -1.909601 35 6 0 -0.091631 0.319638 2.427956 36 6 0 1.139353 0.596441 3.262711 37 1 0 0.860421 1.100144 4.194005 38 1 0 1.716055 -0.295624 3.550546 39 1 0 1.836650 1.265144 2.748442 40 1 0 -0.938356 -0.147596 2.921590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2969426 0.2866484 0.2002324 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 1713.4076490413 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.25D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.96D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.003014 -0.000246 0.011827 Ang= 1.40 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. Inv3: Mode=1 IEnd= 26605452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2425 460. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2380 1126. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1115.11734503 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000039731 0.000182562 -0.000062694 2 6 -0.000100284 0.000010626 0.000033845 3 6 -0.000014929 -0.000018963 -0.000019454 4 6 0.000003950 0.000014144 0.000017928 5 6 0.000012341 -0.000011525 -0.000006484 6 6 -0.000015640 0.000008340 -0.000003143 7 6 0.000036580 0.000019229 0.000020550 8 1 0.000000174 -0.000000684 -0.000002786 9 1 0.000003496 -0.000000665 0.000005399 10 1 -0.000004281 0.000000874 0.000000053 11 1 -0.000001356 -0.000001000 0.000002156 12 1 -0.000007600 0.000008254 0.000004466 13 6 0.000039492 -0.000064930 0.000150817 14 6 0.000007019 -0.000005618 -0.000048567 15 6 -0.000010085 -0.000009471 0.000019193 16 6 -0.000016308 -0.000014621 -0.000001701 17 6 0.000001450 -0.000012653 -0.000002768 18 6 0.000017292 0.000008398 -0.000023165 19 1 -0.000005753 -0.000006283 -0.000008069 20 1 -0.000008958 0.000000746 -0.000004552 21 1 0.000006293 -0.000005927 0.000003840 22 1 0.000001893 0.000001882 0.000003616 23 1 -0.000009552 -0.000022981 0.000001084 24 6 0.000039002 -0.000059523 0.000036810 25 6 0.000028766 0.000012971 -0.000019905 26 6 -0.000007489 -0.000001725 -0.000013841 27 6 0.000000099 0.000001988 0.000008012 28 6 0.000013656 0.000001767 0.000004858 29 6 -0.000049204 0.000003465 0.000023588 30 1 -0.000001895 -0.000008951 -0.000010127 31 1 -0.000001365 -0.000002874 0.000002485 32 1 0.000001480 -0.000001145 -0.000000802 33 1 0.000002009 -0.000001401 -0.000004522 34 1 -0.000013932 -0.000016273 0.000009231 35 6 -0.000086410 0.000020784 -0.000094234 36 6 0.000030844 -0.000001685 -0.000056732 37 1 0.000018866 -0.000016970 -0.000004964 38 1 0.000007911 0.000001437 0.000026145 39 1 -0.000007346 0.000015894 0.000000954 40 1 0.000050042 -0.000027498 0.000013480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182562 RMS 0.000032523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144372 RMS 0.000024709 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 15 16 17 18 19 20 21 DE= -2.27D-05 DEPred=-2.19D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 4.7908D-01 4.2731D-01 Trust test= 1.04D+00 RLast= 1.42D-01 DXMaxT set to 4.27D-01 ITU= 1 -1 1 -1 1 1 1 -1 1 -1 1 0 1 1 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00112 0.00254 0.00365 0.00438 0.00773 Eigenvalues --- 0.00923 0.01677 0.01763 0.01847 0.02115 Eigenvalues --- 0.02136 0.02157 0.02169 0.02175 0.02191 Eigenvalues --- 0.02196 0.02205 0.02208 0.02214 0.02215 Eigenvalues --- 0.02221 0.02223 0.02225 0.02237 0.02264 Eigenvalues --- 0.02281 0.02328 0.02359 0.02374 0.02383 Eigenvalues --- 0.02392 0.02405 0.02506 0.06205 0.06460 Eigenvalues --- 0.06780 0.06990 0.08037 0.13246 0.14478 Eigenvalues --- 0.15854 0.15951 0.15978 0.15986 0.15993 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16012 0.16032 0.16049 Eigenvalues --- 0.16083 0.16262 0.16440 0.18052 0.19596 Eigenvalues --- 0.21977 0.21996 0.22002 0.22011 0.22036 Eigenvalues --- 0.22102 0.23031 0.23464 0.23644 0.23894 Eigenvalues --- 0.24809 0.24969 0.25494 0.26395 0.27620 Eigenvalues --- 0.30608 0.33214 0.34709 0.34991 0.35226 Eigenvalues --- 0.35571 0.35639 0.35641 0.35646 0.35669 Eigenvalues --- 0.35674 0.35675 0.35685 0.35750 0.35782 Eigenvalues --- 0.35782 0.35800 0.35829 0.35931 0.36485 Eigenvalues --- 0.38389 0.42246 0.42279 0.42566 0.42624 Eigenvalues --- 0.43820 0.44695 0.46069 0.46107 0.46465 Eigenvalues --- 0.46591 0.47141 0.47351 0.47558 0.47739 Eigenvalues --- 0.48009 0.49247 0.49483 0.55004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.03438567D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88770 0.77912 -0.34557 -0.62151 0.27295 RFO-DIIS coefs: -0.01407 0.07380 -0.12567 -0.06069 0.15395 Iteration 1 RMS(Cart)= 0.00605258 RMS(Int)= 0.00001132 Iteration 2 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46297 0.00006 -0.00003 0.00024 0.00021 3.46318 R2 3.47090 -0.00014 -0.00014 -0.00045 -0.00059 3.47030 R3 3.53080 -0.00001 -0.00014 0.00008 -0.00005 3.53075 R4 3.18596 0.00004 0.00018 -0.00021 -0.00003 3.18594 R5 2.64435 -0.00001 -0.00000 -0.00001 -0.00001 2.64434 R6 2.64238 -0.00001 -0.00011 0.00004 -0.00007 2.64231 R7 2.62808 0.00002 0.00007 0.00000 0.00007 2.62815 R8 2.04466 -0.00001 -0.00007 0.00003 -0.00004 2.04462 R9 2.63007 -0.00001 -0.00003 -0.00000 -0.00004 2.63003 R10 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04758 R11 2.62923 -0.00000 0.00007 -0.00004 0.00003 2.62925 R12 2.04764 0.00000 0.00000 -0.00000 0.00000 2.04764 R13 2.62893 0.00000 -0.00007 0.00004 -0.00002 2.62890 R14 2.04742 -0.00000 0.00001 -0.00001 -0.00000 2.04742 R15 2.04382 0.00000 0.00001 0.00003 0.00004 2.04385 R16 2.64239 0.00002 0.00034 -0.00016 0.00017 2.64256 R17 2.64098 -0.00003 -0.00005 -0.00003 -0.00008 2.64090 R18 2.63056 -0.00003 0.00003 -0.00007 -0.00004 2.63052 R19 2.04664 0.00002 -0.00005 0.00004 -0.00000 2.04664 R20 2.62879 -0.00001 0.00007 -0.00003 0.00003 2.62882 R21 2.04756 -0.00000 0.00001 -0.00001 -0.00001 2.04756 R22 2.63125 -0.00001 0.00003 -0.00004 -0.00000 2.63125 R23 2.04750 -0.00000 -0.00000 -0.00001 -0.00001 2.04749 R24 2.62811 -0.00002 0.00007 -0.00006 0.00002 2.62813 R25 2.04753 -0.00001 -0.00000 -0.00002 -0.00002 2.04752 R26 2.04640 -0.00001 -0.00002 0.00001 -0.00001 2.04639 R27 2.64312 -0.00000 -0.00014 0.00013 -0.00001 2.64311 R28 2.63783 0.00002 0.00007 0.00007 0.00014 2.63797 R29 2.62968 0.00001 0.00006 0.00004 0.00010 2.62978 R30 2.04742 -0.00002 -0.00010 0.00002 -0.00007 2.04735 R31 2.63204 -0.00001 -0.00007 -0.00002 -0.00009 2.63195 R32 2.04811 -0.00000 -0.00001 0.00001 -0.00000 2.04811 R33 2.62986 -0.00001 -0.00000 0.00004 0.00004 2.62990 R34 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R35 2.63033 -0.00001 -0.00003 -0.00007 -0.00010 2.63023 R36 2.04792 0.00000 0.00000 0.00001 0.00001 2.04792 R37 2.05046 0.00000 -0.00004 0.00005 0.00001 2.05047 R38 2.85890 0.00005 0.00074 -0.00043 0.00031 2.85921 R39 2.05183 0.00003 0.00025 -0.00017 0.00008 2.05191 R40 2.06908 0.00002 0.00009 -0.00000 0.00009 2.06917 R41 2.07974 -0.00002 0.00023 -0.00022 0.00001 2.07976 R42 2.06824 0.00001 -0.00011 0.00013 0.00002 2.06826 A1 1.91218 -0.00000 -0.00106 0.00038 -0.00069 1.91149 A2 1.81567 -0.00008 -0.00015 -0.00038 -0.00052 1.81515 A3 1.89446 0.00012 0.00043 0.00051 0.00093 1.89539 A4 1.78530 0.00009 0.00076 -0.00005 0.00070 1.78601 A5 1.93708 -0.00010 0.00082 -0.00055 0.00026 1.93734 A6 2.10935 -0.00003 -0.00094 0.00012 -0.00082 2.10854 A7 2.07900 -0.00001 -0.00006 0.00025 0.00018 2.07918 A8 2.12923 0.00002 0.00001 -0.00016 -0.00015 2.12908 A9 2.07485 -0.00001 0.00005 -0.00009 -0.00004 2.07481 A10 2.10312 0.00001 0.00000 0.00001 0.00002 2.10314 A11 2.07978 -0.00000 0.00011 0.00005 0.00017 2.07994 A12 2.10028 -0.00000 -0.00012 -0.00006 -0.00018 2.10010 A13 2.09802 -0.00000 -0.00007 0.00005 -0.00002 2.09801 A14 2.08820 0.00000 0.00003 -0.00001 0.00002 2.08822 A15 2.09696 -0.00000 0.00004 -0.00004 -0.00000 2.09696 A16 2.08891 0.00000 0.00002 -0.00002 0.00000 2.08891 A17 2.09746 0.00000 0.00004 0.00002 0.00006 2.09752 A18 2.09682 -0.00000 -0.00006 0.00000 -0.00006 2.09675 A19 2.09811 -0.00001 0.00001 -0.00005 -0.00003 2.09808 A20 2.09728 -0.00000 -0.00004 0.00001 -0.00003 2.09724 A21 2.08778 0.00001 0.00002 0.00004 0.00007 2.08784 A22 2.10330 0.00001 -0.00002 0.00009 0.00007 2.10337 A23 2.10055 -0.00001 0.00001 -0.00009 -0.00009 2.10047 A24 2.07928 -0.00000 0.00002 -0.00000 0.00001 2.07929 A25 2.10224 -0.00010 -0.00019 -0.00019 -0.00037 2.10187 A26 2.10182 0.00008 0.00019 0.00009 0.00029 2.10211 A27 2.07597 0.00003 0.00002 0.00005 0.00008 2.07605 A28 2.10299 -0.00002 -0.00004 -0.00002 -0.00007 2.10292 A29 2.09955 -0.00001 0.00010 -0.00014 -0.00004 2.09951 A30 2.08062 0.00002 -0.00006 0.00016 0.00011 2.08073 A31 2.09676 -0.00001 -0.00002 0.00001 -0.00001 2.09674 A32 2.08900 0.00001 0.00006 -0.00002 0.00004 2.08904 A33 2.09741 -0.00000 -0.00004 0.00002 -0.00003 2.09739 A34 2.08993 0.00001 0.00003 0.00002 0.00005 2.08998 A35 2.09653 -0.00000 0.00006 -0.00002 0.00003 2.09656 A36 2.09673 -0.00001 -0.00008 0.00000 -0.00008 2.09665 A37 2.09703 -0.00000 0.00005 -0.00005 0.00000 2.09703 A38 2.09699 -0.00000 -0.00006 0.00003 -0.00003 2.09696 A39 2.08916 0.00000 0.00001 0.00002 0.00003 2.08919 A40 2.10357 -0.00002 -0.00004 -0.00000 -0.00005 2.10353 A41 2.09609 -0.00000 -0.00013 0.00003 -0.00010 2.09600 A42 2.08352 0.00002 0.00017 -0.00003 0.00014 2.08366 A43 2.17197 -0.00003 0.00026 -0.00008 0.00018 2.17215 A44 2.03713 0.00004 -0.00028 0.00022 -0.00006 2.03707 A45 2.07408 -0.00002 0.00002 -0.00013 -0.00012 2.07396 A46 2.10343 0.00001 -0.00004 0.00008 0.00004 2.10346 A47 2.09895 0.00000 0.00006 0.00002 0.00008 2.09903 A48 2.08081 -0.00001 -0.00002 -0.00010 -0.00012 2.08068 A49 2.09652 0.00000 0.00005 -0.00002 0.00003 2.09655 A50 2.09116 0.00000 -0.00001 0.00000 -0.00001 2.09115 A51 2.09551 -0.00000 -0.00004 0.00002 -0.00001 2.09549 A52 2.09098 -0.00000 -0.00002 -0.00001 -0.00004 2.09094 A53 2.09535 0.00000 0.00000 0.00002 0.00002 2.09537 A54 2.09685 -0.00000 0.00002 -0.00001 0.00001 2.09686 A55 2.09339 0.00000 -0.00000 0.00003 0.00003 2.09341 A56 2.09665 -0.00000 -0.00002 0.00001 -0.00002 2.09663 A57 2.09313 -0.00000 0.00003 -0.00004 -0.00001 2.09312 A58 2.10794 0.00001 -0.00000 0.00006 0.00006 2.10800 A59 2.07895 0.00001 -0.00006 0.00011 0.00005 2.07900 A60 2.09628 -0.00002 0.00007 -0.00018 -0.00011 2.09617 A61 2.15853 -0.00001 0.00041 -0.00002 0.00043 2.15895 A62 1.98325 0.00004 0.00037 0.00009 0.00049 1.98374 A63 2.05151 -0.00003 -0.00029 0.00001 -0.00024 2.05127 A64 1.92432 0.00001 -0.00009 0.00004 -0.00006 1.92426 A65 2.00687 -0.00002 0.00023 -0.00047 -0.00024 2.00662 A66 1.95080 -0.00001 0.00043 -0.00013 0.00031 1.95111 A67 1.85869 -0.00000 -0.00038 0.00026 -0.00012 1.85856 A68 1.85552 0.00001 -0.00040 0.00033 -0.00008 1.85544 A69 1.85905 0.00001 0.00013 0.00006 0.00019 1.85924 D1 -1.59318 0.00003 -0.00235 0.00003 -0.00232 -1.59550 D2 1.53276 0.00002 -0.00286 -0.00010 -0.00296 1.52980 D3 2.79175 -0.00004 -0.00272 0.00011 -0.00260 2.78915 D4 -0.36550 -0.00004 -0.00322 -0.00002 -0.00324 -0.36874 D5 0.52457 -0.00002 -0.00174 -0.00010 -0.00184 0.52273 D6 -2.63268 -0.00002 -0.00224 -0.00023 -0.00248 -2.63516 D7 -2.78935 0.00004 -0.00572 0.00007 -0.00565 -2.79500 D8 0.43840 0.00005 -0.00643 0.00076 -0.00566 0.43274 D9 -0.87087 -0.00001 -0.00593 -0.00024 -0.00616 -0.87703 D10 2.35688 -0.00000 -0.00664 0.00045 -0.00618 2.35071 D11 1.40199 -0.00004 -0.00605 -0.00046 -0.00653 1.39546 D12 -1.65344 -0.00004 -0.00676 0.00023 -0.00654 -1.65999 D13 1.43427 -0.00000 0.00736 -0.00018 0.00718 1.44145 D14 -1.71040 -0.00000 0.00611 0.00059 0.00670 -1.70370 D15 -0.55638 -0.00001 0.00829 -0.00044 0.00786 -0.54853 D16 2.58214 -0.00001 0.00705 0.00033 0.00737 2.58951 D17 -2.71813 0.00007 0.00717 0.00027 0.00744 -2.71069 D18 0.42039 0.00006 0.00593 0.00103 0.00696 0.42734 D19 -2.97835 -0.00001 -0.00058 -0.00036 -0.00094 -2.97930 D20 0.61875 -0.00002 -0.00197 -0.00055 -0.00251 0.61625 D21 -0.87597 0.00000 -0.00111 0.00010 -0.00103 -0.87700 D22 2.72114 -0.00001 -0.00250 -0.00010 -0.00260 2.71854 D23 1.21239 0.00002 -0.00007 -0.00037 -0.00045 1.21195 D24 -1.47368 0.00001 -0.00146 -0.00057 -0.00201 -1.47570 D25 3.13372 -0.00000 -0.00037 -0.00024 -0.00061 3.13311 D26 -0.01106 0.00000 -0.00024 0.00007 -0.00018 -0.01123 D27 0.00729 0.00000 0.00012 -0.00011 0.00001 0.00730 D28 -3.13749 0.00000 0.00025 0.00020 0.00045 -3.13704 D29 -3.12500 0.00000 0.00082 -0.00014 0.00068 -3.12432 D30 0.02751 0.00000 0.00055 0.00013 0.00068 0.02820 D31 0.00097 -0.00000 0.00032 -0.00027 0.00004 0.00101 D32 -3.12970 -0.00000 0.00005 0.00000 0.00005 -3.12965 D33 -0.01103 0.00000 -0.00036 0.00035 -0.00001 -0.01104 D34 3.13489 -0.00000 -0.00028 0.00023 -0.00005 3.13484 D35 3.13379 -0.00000 -0.00049 0.00003 -0.00046 3.13333 D36 -0.00348 -0.00000 -0.00041 -0.00009 -0.00050 -0.00397 D37 0.00638 -0.00000 0.00017 -0.00020 -0.00003 0.00635 D38 -3.13663 -0.00000 0.00031 -0.00022 0.00009 -3.13654 D39 -3.13956 -0.00000 0.00008 -0.00008 0.00001 -3.13955 D40 0.00062 0.00000 0.00023 -0.00010 0.00013 0.00075 D41 0.00187 0.00000 0.00027 -0.00019 0.00008 0.00195 D42 3.13687 0.00000 0.00021 -0.00003 0.00017 3.13704 D43 -3.13831 0.00000 0.00013 -0.00016 -0.00004 -3.13835 D44 -0.00331 -0.00000 0.00006 -0.00001 0.00005 -0.00326 D45 -0.00555 0.00000 -0.00052 0.00043 -0.00009 -0.00564 D46 3.12525 -0.00000 -0.00025 0.00015 -0.00009 3.12516 D47 -3.14058 0.00000 -0.00045 0.00027 -0.00018 -3.14076 D48 -0.00978 0.00000 -0.00018 0.00000 -0.00018 -0.00997 D49 -3.04832 -0.00000 -0.00066 0.00031 -0.00036 -3.04868 D50 0.10084 0.00000 -0.00089 0.00045 -0.00044 0.10040 D51 0.00838 -0.00001 0.00004 -0.00038 -0.00034 0.00804 D52 -3.12565 -0.00000 -0.00019 -0.00023 -0.00042 -3.12606 D53 3.06175 -0.00001 0.00069 -0.00049 0.00020 3.06195 D54 -0.08157 -0.00001 0.00065 -0.00034 0.00030 -0.08127 D55 0.00504 0.00001 0.00000 0.00021 0.00021 0.00525 D56 -3.13829 0.00000 -0.00004 0.00035 0.00031 -3.13798 D57 -0.01416 0.00000 0.00002 0.00024 0.00026 -0.01390 D58 3.13302 0.00000 -0.00005 0.00012 0.00007 3.13309 D59 3.11995 0.00000 0.00024 0.00010 0.00034 3.12029 D60 -0.01606 -0.00000 0.00017 -0.00002 0.00015 -0.01591 D61 0.00642 -0.00000 -0.00012 0.00007 -0.00005 0.00638 D62 -3.13249 -0.00000 -0.00026 -0.00008 -0.00034 -3.13283 D63 -3.14078 0.00000 -0.00004 0.00019 0.00015 -3.14063 D64 0.00349 -0.00000 -0.00019 0.00004 -0.00015 0.00334 D65 0.00695 -0.00000 0.00016 -0.00024 -0.00008 0.00687 D66 -3.13600 0.00000 0.00003 -0.00009 -0.00006 -3.13606 D67 -3.13732 0.00000 0.00030 -0.00009 0.00021 -3.13711 D68 0.00291 0.00000 0.00018 0.00006 0.00024 0.00315 D69 -0.01273 -0.00000 -0.00010 0.00010 -0.00000 -0.01273 D70 3.13058 -0.00000 -0.00006 -0.00004 -0.00010 3.13048 D71 3.13022 -0.00000 0.00002 -0.00005 -0.00003 3.13019 D72 -0.00966 -0.00000 0.00007 -0.00019 -0.00013 -0.00978 D73 -3.13569 -0.00001 -0.00075 -0.00002 -0.00077 -3.13646 D74 0.00897 -0.00001 -0.00103 0.00007 -0.00096 0.00801 D75 0.00903 -0.00001 0.00052 -0.00080 -0.00028 0.00876 D76 -3.12949 -0.00001 0.00024 -0.00071 -0.00047 -3.12996 D77 3.13323 0.00000 0.00064 -0.00029 0.00034 3.13356 D78 -0.01559 -0.00000 0.00078 -0.00062 0.00016 -0.01543 D79 -0.01126 0.00000 -0.00054 0.00042 -0.00012 -0.01137 D80 3.12312 -0.00000 -0.00040 0.00010 -0.00030 3.12282 D81 -0.00248 0.00001 -0.00029 0.00073 0.00044 -0.00204 D82 3.14142 0.00000 -0.00027 0.00050 0.00023 -3.14154 D83 3.13607 0.00001 -0.00001 0.00065 0.00063 3.13671 D84 -0.00322 0.00000 0.00000 0.00042 0.00042 -0.00280 D85 -0.00203 -0.00000 0.00006 -0.00028 -0.00022 -0.00225 D86 -3.13747 -0.00000 0.00003 -0.00021 -0.00018 -3.13765 D87 3.13725 -0.00000 0.00005 -0.00005 0.00000 3.13725 D88 0.00181 0.00000 0.00002 0.00002 0.00004 0.00185 D89 -0.00015 -0.00000 -0.00008 -0.00009 -0.00017 -0.00032 D90 -3.13513 0.00000 0.00020 -0.00016 0.00004 -3.13509 D91 3.13529 -0.00000 -0.00005 -0.00016 -0.00021 3.13508 D92 0.00031 -0.00000 0.00023 -0.00023 0.00000 0.00031 D93 0.00690 0.00000 0.00032 0.00002 0.00034 0.00724 D94 -3.12740 0.00001 0.00018 0.00034 0.00052 -3.12688 D95 -3.14129 0.00000 0.00004 0.00009 0.00013 -3.14116 D96 0.00759 0.00000 -0.00010 0.00041 0.00031 0.00790 D97 2.76104 -0.00001 0.00279 0.00012 0.00290 2.76394 D98 -1.42098 -0.00002 0.00238 0.00015 0.00253 -1.41845 D99 0.70117 -0.00002 0.00308 -0.00023 0.00284 0.70402 D100 -0.85242 0.00002 0.00435 0.00035 0.00470 -0.84771 D101 1.24875 0.00001 0.00394 0.00038 0.00433 1.25308 D102 -2.91228 0.00001 0.00464 -0.00000 0.00464 -2.90764 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.028770 0.001800 NO RMS Displacement 0.006053 0.001200 NO Predicted change in Energy=-1.017854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039463 -0.160210 0.013863 2 6 0 -0.110705 -0.051580 1.837102 3 6 0 1.003576 -0.345138 2.631026 4 6 0 0.924380 -0.262075 4.017037 5 6 0 -0.263611 0.127621 4.628422 6 6 0 -1.375038 0.426726 3.846694 7 6 0 -1.301131 0.334824 2.460547 8 1 0 -2.180042 0.556519 1.870513 9 1 0 -2.304970 0.726800 4.314717 10 1 0 -0.323434 0.196708 5.708125 11 1 0 1.793939 -0.498572 4.618690 12 1 0 1.928379 -0.640500 2.153380 13 6 0 0.528858 1.476435 -0.660130 14 6 0 0.314274 1.780129 -2.008163 15 6 0 0.783288 2.975208 -2.546227 16 6 0 1.457032 3.887150 -1.740232 17 6 0 1.667227 3.596610 -0.394806 18 6 0 1.212781 2.395853 0.139829 19 1 0 1.392104 2.178070 1.185342 20 1 0 2.186686 4.304487 0.240051 21 1 0 1.814888 4.820909 -2.157338 22 1 0 0.616720 3.193880 -3.594299 23 1 0 -0.225717 1.089817 -2.644435 24 6 0 -1.725825 -0.323034 -0.576173 25 6 0 -2.601203 0.752295 -0.759679 26 6 0 -3.904234 0.536008 -1.197778 27 6 0 -4.347708 -0.757918 -1.460251 28 6 0 -3.482921 -1.834230 -1.285684 29 6 0 -2.179289 -1.614501 -0.850332 30 1 0 -1.498724 -2.450471 -0.726471 31 1 0 -3.820585 -2.842680 -1.494133 32 1 0 -5.361433 -0.924759 -1.804845 33 1 0 -4.572901 1.377664 -1.336160 34 1 0 -2.270296 1.765262 -0.564290 35 6 0 1.187515 -1.336249 -0.361968 36 6 0 1.728011 -1.566465 -1.756285 37 1 0 2.694729 -2.078406 -1.708305 38 1 0 1.084384 -2.175001 -2.409475 39 1 0 1.905098 -0.624164 -2.284099 40 1 0 1.187159 -2.179770 0.321765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832635 0.000000 3 C 2.795219 1.399326 0.000000 4 C 4.101080 2.422360 1.390755 0.000000 5 C 4.633449 2.801242 2.412231 1.391753 0.000000 6 C 4.127457 2.421936 2.780544 2.406405 1.391342 7 C 2.833463 1.398251 2.408959 2.780621 2.412273 8 H 2.981116 2.157094 3.395112 3.862007 3.385664 9 H 4.978001 3.399889 3.863980 3.390455 2.150482 10 H 5.716966 3.884806 3.394568 2.151116 1.083564 11 H 4.939342 3.400691 2.144534 1.083535 2.150750 12 H 2.894169 2.145862 1.081964 2.150451 3.394211 13 C 1.836405 2.996672 3.791464 5.005473 5.515079 14 C 2.815853 4.280401 5.149172 6.391078 6.863600 15 C 4.115603 5.401319 6.154444 7.319587 7.789759 16 C 4.633301 5.546955 6.101293 7.116596 7.593051 17 C 4.114648 4.631603 5.013329 5.908099 6.402722 18 C 2.815315 3.259183 3.709833 4.709618 5.241382 19 H 2.944411 2.766688 2.933861 3.767171 4.335959 20 H 4.959360 5.177248 5.360553 6.059087 6.535134 21 H 5.716450 6.588217 7.090465 8.046903 8.508446 22 H 4.960038 6.368852 7.171400 8.364850 8.819868 23 H 2.949481 4.626034 5.603637 6.893878 7.336328 24 C 1.868394 2.916538 4.211441 5.303290 5.424847 25 C 2.898991 3.686743 5.069090 6.022932 5.906453 26 C 4.183962 4.893529 6.286713 7.151696 6.882262 27 C 4.666640 5.415131 6.748716 7.618494 7.384847 28 C 4.110760 4.929653 6.138946 7.072116 7.013520 29 C 2.790099 3.734176 4.884850 5.929005 6.059832 30 H 2.856468 3.775339 4.686866 5.758592 6.070168 31 H 4.936564 5.714069 6.821083 7.716684 7.678569 32 H 5.749948 6.449524 7.779861 8.593306 8.275398 33 H 5.045941 5.658933 7.057174 7.846373 7.463835 34 H 3.062138 3.705595 5.038062 5.941769 5.802837 35 C 1.685924 2.858612 3.158187 4.516501 5.399322 36 C 2.821732 4.311401 4.611392 5.973148 6.899345 37 H 3.700781 4.954634 4.969307 6.262008 7.332969 38 H 3.320212 4.895975 5.362982 6.707082 7.526696 39 H 2.996077 4.623377 5.004902 6.387271 7.283641 40 H 2.343210 2.917172 2.955040 4.171528 5.096674 6 7 8 9 10 6 C 0.000000 7 C 1.391155 0.000000 8 H 2.137796 1.081561 0.000000 9 H 1.083450 2.144594 2.453311 0.000000 10 H 2.150280 3.394367 4.278285 2.479731 0.000000 11 H 3.390364 3.864141 4.945525 4.288938 2.480635 12 H 3.862493 3.387528 4.288589 4.945921 4.290431 13 C 5.003816 3.793516 3.819495 5.774222 6.551243 14 C 6.242182 4.966671 4.771055 6.924504 7.902848 15 C 7.212668 6.031934 5.842857 7.852721 8.779478 16 C 7.156039 6.154107 6.112192 7.797620 8.501026 17 C 6.106871 5.253898 5.401417 6.796600 7.264147 18 C 4.931036 3.994162 4.229618 5.708765 6.180786 19 H 4.219843 3.503887 3.982351 5.056434 5.227278 20 H 6.382067 5.731814 5.981136 7.041145 7.285217 21 H 8.095238 7.152580 7.097047 8.696117 9.371294 22 H 8.184902 6.965164 6.681446 8.784947 9.818453 23 H 6.625360 5.271373 4.948591 7.272199 8.400741 24 C 4.499660 3.136050 2.639355 5.035708 6.459816 25 C 4.777882 3.497760 2.670883 5.083099 6.879637 26 C 5.644066 4.494437 3.519612 5.742965 7.786447 27 C 6.197081 5.084129 4.185750 6.302969 8.275971 28 C 5.991360 4.847602 4.168303 6.269843 7.938541 29 C 5.184157 3.941187 3.480851 5.672320 7.052520 30 H 5.404387 4.237216 4.031192 6.013207 7.056408 31 H 6.722659 5.664245 5.056360 6.984340 8.563905 32 H 7.046825 6.022140 5.081701 7.036948 9.115033 33 H 6.163813 5.119275 4.084459 6.123687 8.311112 34 H 4.695738 3.483543 2.719830 4.988418 6.752320 35 C 5.233316 4.117334 4.461724 6.190719 6.440415 36 C 6.707838 5.529220 5.738780 7.640749 7.939434 37 H 7.327803 6.258586 6.596526 8.315224 8.323995 38 H 7.208147 5.975535 6.036222 8.069877 8.573353 39 H 7.032090 5.806137 5.945013 7.943182 8.337615 40 H 5.077775 4.133904 4.606945 6.048700 6.078027 11 12 13 14 15 11 H 0.000000 12 H 2.473049 0.000000 13 C 5.776420 3.788920 0.000000 14 C 7.162197 5.077718 1.398381 0.000000 15 C 8.026494 6.039113 2.422482 1.392013 0.000000 16 C 7.732008 5.990158 2.799941 2.411891 1.391114 17 C 6.474698 4.951217 2.421037 2.780828 2.407509 18 C 5.364292 3.712938 1.397503 2.408381 2.781189 19 H 4.371929 3.028041 2.154821 3.393899 3.864026 20 H 6.511229 5.308526 3.399500 3.864295 3.391143 21 H 8.614631 6.958603 3.883428 3.394177 2.149894 22 H 9.081477 7.032690 3.400982 2.146157 1.083520 23 H 7.704218 5.536529 2.157851 1.083034 2.140663 24 C 6.277432 4.572138 2.885954 3.261272 4.588591 25 C 7.057535 5.562635 3.214276 3.333941 4.425820 26 C 8.207974 6.828895 4.563527 4.472178 5.453520 27 C 8.645265 7.243023 5.423414 5.336288 6.437600 28 C 8.030620 6.521834 5.238911 5.291905 6.551352 29 C 6.851426 5.181110 4.113894 4.368288 5.719996 30 H 6.574366 4.828516 4.419964 4.777832 6.160933 31 H 8.624635 7.155734 6.186111 6.223476 7.493355 32 H 9.625112 8.299982 6.463098 6.290581 7.315531 33 H 8.917239 7.649609 5.147301 4.949550 5.718843 34 H 6.964641 5.549981 2.815647 2.960573 3.836198 35 C 5.086885 2.712917 2.904122 3.631022 4.850057 36 C 6.464135 4.022814 3.449458 3.641673 4.705667 37 H 6.583173 4.191357 4.292617 4.543652 5.467608 38 H 7.260095 4.887398 4.086784 4.049343 5.160816 39 H 6.904826 4.437570 2.990623 2.896116 3.779239 40 H 4.653834 2.504710 3.842566 4.676676 5.912892 16 17 18 19 20 16 C 0.000000 17 C 1.392396 0.000000 18 C 2.412106 1.390746 0.000000 19 H 3.388827 2.141218 1.082905 0.000000 20 H 2.151298 1.083499 2.145092 2.458980 0.000000 21 H 1.083487 2.151100 3.394172 4.282155 2.480402 22 H 2.150421 3.391535 3.864692 4.947530 4.289578 23 H 3.387374 3.863687 3.395163 4.297538 4.947126 24 C 5.404744 5.187418 4.066990 4.368058 6.114565 25 C 5.220926 5.142252 4.249338 4.665023 6.044949 26 C 6.345675 6.407280 5.606430 6.035464 7.305347 27 C 7.439761 7.501769 6.589807 6.968833 8.439033 28 C 7.572578 7.537355 6.478835 6.780147 8.494478 29 C 6.654541 6.492986 5.345044 5.593068 7.435394 30 H 7.066091 6.833772 5.620462 5.782328 7.755377 31 H 8.555958 8.531650 7.446262 7.717489 9.496141 32 H 8.345664 8.475438 7.617644 8.011181 9.407481 33 H 6.543766 6.689474 6.057174 6.525328 7.532778 34 H 4.447271 4.345877 3.609051 4.079803 5.192236 35 C 5.408895 4.956238 3.765770 3.845317 5.760093 36 C 5.460366 5.339912 4.422744 4.773630 6.218023 37 H 6.092682 5.914968 5.062683 5.309201 6.692946 38 H 6.110354 6.140854 5.235278 5.653904 7.086524 39 H 4.566017 4.630436 3.933857 4.489176 5.544567 40 H 6.413437 5.840420 4.579310 4.447307 6.561351 21 22 23 24 25 21 H 0.000000 22 H 2.479453 0.000000 23 H 4.280465 2.457442 0.000000 24 C 6.441807 5.192811 2.919620 0.000000 25 C 6.165138 4.934717 3.051092 1.398676 0.000000 26 C 7.210374 5.765989 3.991368 2.422770 1.391618 27 C 8.341872 6.694506 4.669821 2.800890 2.412846 28 C 8.550874 6.886120 4.583191 2.423738 2.782844 29 C 7.686105 6.202221 3.787952 1.395952 2.405817 30 H 8.117905 6.675196 4.222887 2.144797 3.387370 31 H 9.535669 7.780773 5.450762 3.402835 3.866544 32 H 9.199812 7.476874 5.580234 3.884502 3.394665 33 H 7.303021 5.943904 4.548895 3.402322 2.147325 34 H 5.344483 4.422303 2.993916 2.158140 1.083411 35 C 6.444187 5.594268 3.618380 3.091932 4.344489 36 C 6.400542 5.222465 3.414922 3.855875 5.011184 37 H 6.969671 5.972612 4.409419 4.889208 6.079446 38 H 7.038464 5.517916 3.525706 3.832500 4.987428 39 H 5.447296 4.237216 2.758250 4.023841 4.952297 40 H 7.453154 6.673610 4.635165 3.569207 4.911030 26 27 28 29 30 26 C 0.000000 27 C 1.392769 0.000000 28 C 2.408996 1.391682 0.000000 29 C 2.778641 2.409932 1.391858 0.000000 30 H 3.863634 3.394094 2.151629 1.085060 0.000000 31 H 3.392691 2.150636 1.083715 2.148664 2.476726 32 H 2.150767 1.083614 2.150692 3.393063 4.290828 33 H 1.083812 2.151005 3.392178 3.862442 4.947413 34 H 2.140591 3.388927 3.866163 3.393067 4.288827 35 C 5.489065 5.672688 4.786879 3.413399 2.930910 36 C 6.037757 6.136427 5.238986 4.011240 3.500544 37 H 7.116327 7.169458 6.196901 4.970651 4.322902 38 H 5.805522 5.693572 4.715856 3.660143 3.095292 39 H 6.022826 6.308264 5.611759 4.440571 4.165046 40 H 5.967139 5.985983 4.951054 3.609198 2.895867 31 32 33 34 35 31 H 0.000000 32 H 2.479753 0.000000 33 H 4.289783 2.478427 0.000000 34 H 4.949862 4.281392 2.459269 0.000000 35 C 5.350906 6.718626 6.441798 4.649383 0.000000 36 C 5.699506 7.118593 6.967488 5.339261 1.513028 37 H 6.563482 8.138916 8.056137 6.382321 2.152931 38 H 5.034120 6.593727 6.765966 5.494020 2.215045 39 H 6.191066 7.288519 6.846194 5.108915 2.171768 40 H 5.367908 6.998684 6.970103 5.319997 1.085826 36 37 38 39 40 36 C 0.000000 37 H 1.094956 0.000000 38 H 1.100559 1.759028 0.000000 39 H 1.094476 1.752106 1.759087 0.000000 40 H 2.233149 2.530657 2.733177 3.118633 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 -0.051530 0.060043 0.763057 2 6 0 -1.773343 0.055203 0.135452 3 6 0 -2.739817 0.825238 0.792023 4 6 0 -4.052787 0.850495 0.334124 5 6 0 -4.415690 0.118283 -0.792439 6 6 0 -3.460118 -0.645866 -1.454852 7 6 0 -2.148357 -0.680517 -0.992903 8 1 0 -1.423242 -1.292419 -1.512091 9 1 0 -3.735086 -1.222192 -2.330125 10 1 0 -5.437739 0.141996 -1.151553 11 1 0 -4.791329 1.446624 0.856842 12 1 0 -2.453875 1.399759 1.663120 13 6 0 0.907249 1.376407 -0.085655 14 6 0 2.304780 1.332655 -0.107170 15 6 0 3.035985 2.383985 -0.652830 16 6 0 2.379264 3.482621 -1.197727 17 6 0 0.987713 3.530218 -1.188401 18 6 0 0.256822 2.487477 -0.629237 19 1 0 -0.824658 2.542137 -0.619347 20 1 0 0.469448 4.380409 -1.615654 21 1 0 2.948411 4.297114 -1.629720 22 1 0 4.118617 2.340212 -0.655635 23 1 0 2.830781 0.475632 0.295072 24 6 0 0.693525 -1.498379 0.050942 25 6 0 1.215320 -1.606713 -1.242228 26 6 0 1.746325 -2.812083 -1.691357 27 6 0 1.764531 -3.923652 -0.852377 28 6 0 1.252429 -3.824838 0.437881 29 6 0 0.724778 -2.617092 0.885320 30 1 0 0.337312 -2.533420 1.895382 31 1 0 1.269427 -4.684753 1.097196 32 1 0 2.181599 -4.860700 -1.201969 33 1 0 2.147689 -2.883196 -2.695598 34 1 0 1.212771 -0.750156 -1.905615 35 6 0 -0.087158 0.317094 2.428889 36 6 0 1.146010 0.585595 3.263430 37 1 0 0.870110 1.086809 4.197021 38 1 0 1.718980 -0.310144 3.547311 39 1 0 1.845730 1.253373 2.751235 40 1 0 -0.936768 -0.144515 2.922951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2968771 0.2867079 0.2002694 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 1713.4190779845 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.26D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.95D-07 NBFU= 684 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000505 0.000058 0.002455 Ang= -0.29 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. Inv3: Mode=1 IEnd= 26784432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1484 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2050 1894. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1115.11734599 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000025858 0.000104801 0.000011300 2 6 0.000017803 -0.000040875 0.000007600 3 6 -0.000016479 -0.000003392 0.000005709 4 6 0.000007134 -0.000004372 -0.000006471 5 6 -0.000009581 0.000003084 -0.000004547 6 6 0.000002180 0.000005590 0.000006941 7 6 -0.000011935 0.000018277 -0.000019523 8 1 -0.000005500 0.000009340 -0.000015910 9 1 0.000000933 -0.000004225 -0.000001732 10 1 0.000001401 -0.000003298 -0.000000305 11 1 0.000000808 0.000002032 -0.000001524 12 1 0.000000674 -0.000000567 -0.000019970 13 6 0.000028564 -0.000050921 0.000045729 14 6 0.000012908 0.000014452 -0.000001816 15 6 0.000003812 -0.000025679 0.000014558 16 6 0.000000642 -0.000014612 0.000011842 17 6 -0.000000543 -0.000016346 -0.000019270 18 6 0.000012179 0.000026670 -0.000015978 19 1 -0.000008911 0.000015094 -0.000007600 20 1 -0.000002846 0.000000097 -0.000000067 21 1 -0.000006960 0.000000542 -0.000001017 22 1 -0.000001405 0.000001770 0.000001511 23 1 -0.000035282 -0.000006558 -0.000006191 24 6 0.000002010 -0.000025294 -0.000008818 25 6 0.000023439 -0.000003208 0.000002761 26 6 -0.000011455 -0.000008212 0.000006537 27 6 -0.000005299 0.000013427 0.000002292 28 6 0.000022511 -0.000013237 -0.000000709 29 6 -0.000025887 0.000017218 0.000012382 30 1 0.000001396 -0.000009831 -0.000011712 31 1 -0.000000607 -0.000001162 0.000006703 32 1 0.000001733 -0.000002078 -0.000002863 33 1 0.000004162 0.000000974 -0.000003068 34 1 0.000003993 -0.000006670 0.000012050 35 6 0.000025330 -0.000034932 -0.000038002 36 6 0.000014022 -0.000009703 0.000016806 37 1 -0.000018014 0.000012011 0.000020386 38 1 0.000012211 0.000016714 0.000011931 39 1 -0.000020430 0.000009862 0.000005205 40 1 0.000007152 0.000013216 -0.000015151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104801 RMS 0.000017599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098865 RMS 0.000017974 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 15 16 17 18 19 20 21 22 DE= -9.63D-07 DEPred=-1.02D-07 R= 9.46D+00 Trust test= 9.46D+00 RLast= 2.64D-02 DXMaxT set to 4.27D-01 ITU= 0 1 -1 1 -1 1 1 1 -1 1 -1 1 0 1 1 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00118 0.00218 0.00343 0.00409 0.00783 Eigenvalues --- 0.00905 0.01679 0.01767 0.01810 0.02113 Eigenvalues --- 0.02139 0.02158 0.02168 0.02175 0.02192 Eigenvalues --- 0.02197 0.02205 0.02209 0.02214 0.02214 Eigenvalues --- 0.02222 0.02223 0.02226 0.02238 0.02258 Eigenvalues --- 0.02287 0.02329 0.02361 0.02375 0.02383 Eigenvalues --- 0.02391 0.02405 0.02533 0.06210 0.06458 Eigenvalues --- 0.06768 0.06988 0.08010 0.13242 0.14202 Eigenvalues --- 0.15686 0.15961 0.15981 0.15988 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16011 0.16023 0.16035 0.16062 Eigenvalues --- 0.16121 0.16249 0.16517 0.16835 0.19884 Eigenvalues --- 0.21966 0.21998 0.22002 0.22013 0.22038 Eigenvalues --- 0.22111 0.22911 0.23643 0.23686 0.23867 Eigenvalues --- 0.24868 0.25024 0.25467 0.26042 0.27756 Eigenvalues --- 0.30583 0.33356 0.34781 0.34965 0.35220 Eigenvalues --- 0.35568 0.35637 0.35640 0.35645 0.35669 Eigenvalues --- 0.35674 0.35675 0.35685 0.35750 0.35782 Eigenvalues --- 0.35792 0.35806 0.35850 0.35936 0.36589 Eigenvalues --- 0.38965 0.42256 0.42414 0.42577 0.42625 Eigenvalues --- 0.43812 0.44732 0.46060 0.46117 0.46464 Eigenvalues --- 0.46598 0.47140 0.47392 0.47552 0.47750 Eigenvalues --- 0.48070 0.49248 0.49493 0.54924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.03617196D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17585 -0.03463 0.00231 -0.08997 -0.00003 RFO-DIIS coefs: -0.01462 -0.06336 0.05607 0.01600 -0.04762 Iteration 1 RMS(Cart)= 0.00716435 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46318 -0.00005 0.00025 -0.00015 0.00009 3.46327 R2 3.47030 -0.00006 -0.00021 -0.00014 -0.00035 3.46995 R3 3.53075 -0.00002 0.00036 -0.00017 0.00019 3.53094 R4 3.18594 0.00001 -0.00007 -0.00007 -0.00013 3.18580 R5 2.64434 -0.00003 -0.00006 -0.00006 -0.00012 2.64422 R6 2.64231 -0.00000 0.00003 0.00001 0.00005 2.64236 R7 2.62815 -0.00001 0.00004 -0.00003 0.00001 2.62816 R8 2.04462 0.00001 0.00003 -0.00001 0.00002 2.04464 R9 2.63003 0.00001 -0.00002 0.00001 -0.00001 2.63002 R10 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R11 2.62925 0.00001 0.00003 0.00001 0.00004 2.62929 R12 2.04764 -0.00000 -0.00000 -0.00000 -0.00000 2.04764 R13 2.62890 0.00000 -0.00004 0.00001 -0.00003 2.62887 R14 2.04742 -0.00000 0.00000 -0.00001 -0.00001 2.04742 R15 2.04385 0.00002 0.00001 -0.00000 0.00001 2.04387 R16 2.64256 -0.00000 -0.00009 0.00001 -0.00008 2.64248 R17 2.64090 0.00000 -0.00008 0.00006 -0.00001 2.64088 R18 2.63052 -0.00003 0.00002 -0.00001 0.00001 2.63053 R19 2.04664 0.00003 0.00001 0.00002 0.00003 2.04667 R20 2.62882 -0.00001 -0.00012 0.00002 -0.00010 2.62872 R21 2.04756 -0.00000 -0.00001 0.00000 -0.00000 2.04755 R22 2.63125 -0.00002 0.00002 -0.00000 0.00002 2.63127 R23 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R24 2.62813 -0.00002 -0.00016 0.00004 -0.00013 2.62800 R25 2.04752 -0.00000 -0.00000 -0.00000 -0.00001 2.04751 R26 2.04639 -0.00001 0.00003 -0.00002 0.00001 2.04641 R27 2.64311 -0.00003 -0.00004 0.00001 -0.00003 2.64308 R28 2.63797 -0.00000 -0.00004 0.00001 -0.00003 2.63794 R29 2.62978 0.00000 0.00001 -0.00001 0.00000 2.62978 R30 2.04735 -0.00000 0.00002 -0.00002 -0.00001 2.04734 R31 2.63195 -0.00000 -0.00001 -0.00000 -0.00001 2.63195 R32 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R33 2.62990 0.00001 -0.00001 0.00001 0.00000 2.62990 R34 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R35 2.63023 -0.00001 0.00001 -0.00002 -0.00001 2.63022 R36 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R37 2.05047 0.00001 0.00001 0.00002 0.00002 2.05049 R38 2.85921 -0.00006 -0.00026 0.00006 -0.00019 2.85901 R39 2.05191 -0.00002 -0.00015 0.00008 -0.00007 2.05185 R40 2.06917 -0.00002 0.00005 -0.00004 0.00001 2.06918 R41 2.07976 -0.00002 -0.00003 -0.00004 -0.00007 2.07968 R42 2.06826 0.00000 -0.00009 0.00003 -0.00006 2.06820 A1 1.91149 0.00006 0.00023 0.00021 0.00044 1.91194 A2 1.81515 -0.00004 -0.00064 0.00006 -0.00058 1.81457 A3 1.89539 0.00001 0.00061 -0.00023 0.00038 1.89577 A4 1.78601 0.00001 0.00046 0.00009 0.00055 1.78656 A5 1.93734 -0.00006 -0.00092 0.00002 -0.00090 1.93644 A6 2.10854 0.00003 0.00027 -0.00009 0.00018 2.10872 A7 2.07918 0.00001 0.00014 -0.00007 0.00007 2.07925 A8 2.12908 -0.00004 -0.00013 0.00001 -0.00012 2.12896 A9 2.07481 0.00003 -0.00001 0.00006 0.00005 2.07486 A10 2.10314 -0.00001 0.00002 -0.00000 0.00002 2.10316 A11 2.07994 -0.00001 -0.00008 -0.00008 -0.00016 2.07978 A12 2.10010 0.00002 0.00006 0.00008 0.00014 2.10024 A13 2.09801 -0.00001 -0.00002 -0.00002 -0.00003 2.09797 A14 2.08822 0.00000 0.00000 0.00001 0.00001 2.08822 A15 2.09696 0.00000 0.00002 0.00001 0.00003 2.09698 A16 2.08891 0.00001 -0.00000 0.00002 0.00001 2.08892 A17 2.09752 -0.00001 0.00003 -0.00004 -0.00001 2.09751 A18 2.09675 -0.00000 -0.00003 0.00002 -0.00001 2.09675 A19 2.09808 -0.00001 0.00000 -0.00000 0.00000 2.09808 A20 2.09724 0.00000 -0.00002 0.00001 -0.00001 2.09723 A21 2.08784 0.00000 0.00001 -0.00001 0.00001 2.08785 A22 2.10337 -0.00002 0.00000 -0.00005 -0.00005 2.10333 A23 2.10047 0.00000 0.00005 0.00002 0.00007 2.10054 A24 2.07929 0.00002 -0.00005 0.00003 -0.00002 2.07927 A25 2.10187 -0.00010 0.00022 -0.00007 0.00014 2.10201 A26 2.10211 0.00010 -0.00043 0.00014 -0.00030 2.10181 A27 2.07605 -0.00000 0.00014 -0.00008 0.00006 2.07611 A28 2.10292 0.00000 -0.00009 0.00005 -0.00004 2.10289 A29 2.09951 -0.00000 0.00001 -0.00005 -0.00004 2.09947 A30 2.08073 0.00000 0.00008 0.00000 0.00008 2.08081 A31 2.09674 0.00000 -0.00004 0.00001 -0.00003 2.09672 A32 2.08904 0.00000 0.00003 0.00001 0.00004 2.08908 A33 2.09739 -0.00000 0.00001 -0.00002 -0.00001 2.09738 A34 2.08998 0.00000 0.00007 -0.00002 0.00005 2.09003 A35 2.09656 -0.00000 0.00000 -0.00002 -0.00001 2.09655 A36 2.09665 0.00000 -0.00007 0.00004 -0.00004 2.09661 A37 2.09703 0.00000 -0.00002 -0.00001 -0.00003 2.09701 A38 2.09696 -0.00000 -0.00002 0.00001 -0.00001 2.09694 A39 2.08919 -0.00000 0.00004 0.00000 0.00004 2.08923 A40 2.10353 -0.00001 -0.00007 0.00004 -0.00002 2.10350 A41 2.09600 0.00001 -0.00004 -0.00001 -0.00005 2.09595 A42 2.08366 -0.00000 0.00011 -0.00003 0.00007 2.08373 A43 2.17215 -0.00005 0.00037 -0.00027 0.00009 2.17224 A44 2.03707 0.00004 -0.00038 0.00032 -0.00006 2.03701 A45 2.07396 0.00001 0.00002 -0.00005 -0.00003 2.07393 A46 2.10346 0.00000 -0.00002 0.00005 0.00003 2.10350 A47 2.09903 -0.00001 0.00005 -0.00006 -0.00001 2.09902 A48 2.08068 0.00001 -0.00003 0.00001 -0.00002 2.08066 A49 2.09655 -0.00000 0.00002 -0.00002 -0.00001 2.09654 A50 2.09115 -0.00000 -0.00000 -0.00001 -0.00002 2.09113 A51 2.09549 0.00001 -0.00001 0.00003 0.00002 2.09551 A52 2.09094 -0.00000 -0.00001 -0.00001 -0.00002 2.09092 A53 2.09537 0.00000 -0.00002 0.00003 0.00000 2.09537 A54 2.09686 -0.00000 0.00003 -0.00002 0.00001 2.09687 A55 2.09341 -0.00000 -0.00002 0.00002 -0.00000 2.09341 A56 2.09663 0.00000 0.00002 -0.00001 0.00000 2.09663 A57 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A58 2.10800 0.00000 0.00001 0.00001 0.00003 2.10802 A59 2.07900 0.00001 -0.00003 0.00006 0.00003 2.07902 A60 2.09617 -0.00001 0.00002 -0.00007 -0.00006 2.09611 A61 2.15895 -0.00002 -0.00035 0.00012 -0.00021 2.15875 A62 1.98374 0.00002 0.00127 -0.00029 0.00099 1.98473 A63 2.05127 0.00001 -0.00015 0.00020 0.00007 2.05135 A64 1.92426 -0.00002 0.00047 -0.00026 0.00021 1.92447 A65 2.00662 0.00001 -0.00029 0.00020 -0.00009 2.00653 A66 1.95111 -0.00002 -0.00027 -0.00003 -0.00030 1.95081 A67 1.85856 0.00001 -0.00003 0.00009 0.00007 1.85863 A68 1.85544 0.00002 0.00024 -0.00001 0.00023 1.85567 A69 1.85924 0.00000 -0.00009 0.00001 -0.00008 1.85916 D1 -1.59550 0.00000 -0.00627 -0.00003 -0.00630 -1.60179 D2 1.52980 0.00000 -0.00692 0.00006 -0.00686 1.52294 D3 2.78915 -0.00001 -0.00659 -0.00023 -0.00682 2.78233 D4 -0.36874 -0.00001 -0.00724 -0.00015 -0.00739 -0.37612 D5 0.52273 -0.00003 -0.00687 -0.00002 -0.00689 0.51584 D6 -2.63516 -0.00003 -0.00752 0.00006 -0.00746 -2.64262 D7 -2.79500 0.00002 0.00756 -0.00022 0.00734 -2.78766 D8 0.43274 0.00002 0.00863 0.00002 0.00866 0.44140 D9 -0.87703 -0.00000 0.00714 -0.00004 0.00710 -0.86993 D10 2.35071 0.00000 0.00821 0.00020 0.00842 2.35912 D11 1.39546 0.00001 0.00723 -0.00008 0.00715 1.40261 D12 -1.65999 0.00001 0.00831 0.00016 0.00847 -1.65152 D13 1.44145 0.00001 -0.00240 0.00008 -0.00232 1.43913 D14 -1.70370 0.00002 -0.00203 0.00031 -0.00172 -1.70542 D15 -0.54853 -0.00004 -0.00260 -0.00021 -0.00281 -0.55133 D16 2.58951 -0.00003 -0.00223 0.00003 -0.00220 2.58731 D17 -2.71069 0.00001 -0.00194 -0.00025 -0.00219 -2.71289 D18 0.42734 0.00001 -0.00158 -0.00001 -0.00159 0.42576 D19 -2.97930 -0.00001 0.00329 -0.00011 0.00317 -2.97613 D20 0.61625 -0.00002 0.00126 -0.00021 0.00105 0.61730 D21 -0.87700 0.00003 0.00340 0.00001 0.00340 -0.87360 D22 2.71854 0.00002 0.00137 -0.00009 0.00129 2.71983 D23 1.21195 0.00002 0.00343 0.00008 0.00350 1.21544 D24 -1.47570 0.00001 0.00140 -0.00002 0.00139 -1.47431 D25 3.13311 0.00000 -0.00070 0.00038 -0.00031 3.13280 D26 -0.01123 0.00000 -0.00055 0.00034 -0.00021 -0.01145 D27 0.00730 0.00000 -0.00007 0.00030 0.00024 0.00754 D28 -3.13704 0.00000 0.00008 0.00025 0.00034 -3.13671 D29 -3.12432 -0.00001 0.00096 -0.00040 0.00056 -3.12376 D30 0.02820 -0.00001 0.00099 -0.00029 0.00070 0.02889 D31 0.00101 -0.00000 0.00031 -0.00032 -0.00000 0.00101 D32 -3.12965 -0.00000 0.00034 -0.00020 0.00013 -3.12952 D33 -0.01104 -0.00000 -0.00022 -0.00004 -0.00026 -0.01130 D34 3.13484 -0.00000 -0.00016 -0.00006 -0.00022 3.13461 D35 3.13333 0.00000 -0.00037 0.00001 -0.00036 3.13298 D36 -0.00397 0.00000 -0.00031 -0.00001 -0.00033 -0.00430 D37 0.00635 -0.00000 0.00026 -0.00022 0.00004 0.00639 D38 -3.13654 -0.00000 0.00014 -0.00010 0.00004 -3.13650 D39 -3.13955 -0.00000 0.00020 -0.00020 0.00001 -3.13955 D40 0.00075 -0.00000 0.00009 -0.00008 0.00001 0.00075 D41 0.00195 0.00000 -0.00001 0.00021 0.00020 0.00215 D42 3.13704 -0.00000 -0.00007 0.00007 -0.00000 3.13704 D43 -3.13835 0.00000 0.00010 0.00009 0.00019 -3.13815 D44 -0.00326 -0.00000 0.00004 -0.00005 -0.00000 -0.00326 D45 -0.00564 0.00000 -0.00028 0.00006 -0.00021 -0.00585 D46 3.12516 0.00000 -0.00030 -0.00004 -0.00035 3.12481 D47 -3.14076 0.00000 -0.00022 0.00020 -0.00002 -3.14078 D48 -0.00997 0.00000 -0.00024 0.00009 -0.00015 -0.01011 D49 -3.04868 0.00000 0.00115 0.00014 0.00130 -3.04738 D50 0.10040 0.00001 0.00112 0.00025 0.00138 0.10178 D51 0.00804 0.00001 0.00007 -0.00008 -0.00002 0.00803 D52 -3.12606 0.00002 0.00004 0.00003 0.00006 -3.12600 D53 3.06195 -0.00001 -0.00104 -0.00016 -0.00118 3.06077 D54 -0.08127 -0.00001 -0.00104 -0.00016 -0.00119 -0.08247 D55 0.00525 -0.00001 0.00003 0.00008 0.00011 0.00535 D56 -3.13798 -0.00001 0.00003 0.00007 0.00010 -3.13788 D57 -0.01390 -0.00000 -0.00014 0.00006 -0.00007 -0.01397 D58 3.13309 0.00000 -0.00007 0.00003 -0.00004 3.13305 D59 3.12029 -0.00001 -0.00011 -0.00005 -0.00015 3.12014 D60 -0.01591 -0.00001 -0.00004 -0.00008 -0.00012 -0.01603 D61 0.00638 -0.00000 0.00011 -0.00004 0.00007 0.00644 D62 -3.13283 0.00000 0.00011 0.00001 0.00012 -3.13271 D63 -3.14063 -0.00001 0.00004 -0.00001 0.00003 -3.14060 D64 0.00334 -0.00000 0.00005 0.00004 0.00009 0.00343 D65 0.00687 0.00000 -0.00001 0.00004 0.00003 0.00689 D66 -3.13606 0.00000 0.00000 0.00003 0.00004 -3.13602 D67 -3.13711 -0.00000 -0.00002 -0.00001 -0.00003 -3.13714 D68 0.00315 -0.00000 -0.00000 -0.00001 -0.00002 0.00313 D69 -0.01273 0.00000 -0.00006 -0.00006 -0.00011 -0.01284 D70 3.13048 0.00000 -0.00006 -0.00005 -0.00010 3.13038 D71 3.13019 0.00000 -0.00007 -0.00005 -0.00013 3.13006 D72 -0.00978 -0.00000 -0.00007 -0.00005 -0.00012 -0.00990 D73 -3.13646 0.00000 0.00042 0.00004 0.00046 -3.13600 D74 0.00801 -0.00000 0.00049 -0.00008 0.00041 0.00842 D75 0.00876 -0.00000 0.00005 -0.00020 -0.00016 0.00860 D76 -3.12996 -0.00001 0.00012 -0.00033 -0.00021 -3.13017 D77 3.13356 -0.00000 -0.00042 -0.00003 -0.00045 3.13312 D78 -0.01543 -0.00001 -0.00049 -0.00016 -0.00065 -0.01607 D79 -0.01137 0.00000 -0.00007 0.00020 0.00012 -0.01125 D80 3.12282 -0.00000 -0.00014 0.00006 -0.00008 3.12274 D81 -0.00204 -0.00000 0.00003 0.00005 0.00008 -0.00196 D82 -3.14154 0.00000 0.00006 0.00007 0.00014 -3.14141 D83 3.13671 0.00000 -0.00004 0.00017 0.00013 3.13684 D84 -0.00280 0.00001 -0.00001 0.00020 0.00019 -0.00261 D85 -0.00225 0.00000 -0.00008 0.00012 0.00003 -0.00221 D86 -3.13765 0.00000 0.00004 -0.00001 0.00002 -3.13763 D87 3.13725 -0.00000 -0.00012 0.00009 -0.00002 3.13723 D88 0.00185 0.00000 0.00000 -0.00004 -0.00004 0.00181 D89 -0.00032 -0.00000 0.00006 -0.00013 -0.00007 -0.00039 D90 -3.13509 -0.00000 0.00005 -0.00017 -0.00011 -3.13520 D91 3.13508 -0.00000 -0.00006 0.00000 -0.00006 3.13502 D92 0.00031 -0.00000 -0.00007 -0.00004 -0.00010 0.00021 D93 0.00724 -0.00000 0.00002 -0.00003 -0.00001 0.00723 D94 -3.12688 0.00000 0.00009 0.00010 0.00019 -3.12669 D95 -3.14116 0.00000 0.00003 0.00001 0.00004 -3.14113 D96 0.00790 0.00001 0.00009 0.00014 0.00024 0.00814 D97 2.76394 -0.00001 -0.00799 -0.00007 -0.00806 2.75588 D98 -1.41845 -0.00001 -0.00786 -0.00001 -0.00788 -1.42633 D99 0.70402 -0.00001 -0.00842 0.00013 -0.00829 0.69573 D100 -0.84771 0.00000 -0.00559 -0.00009 -0.00567 -0.85338 D101 1.25308 0.00001 -0.00547 -0.00002 -0.00548 1.24760 D102 -2.90764 -0.00000 -0.00602 0.00012 -0.00589 -2.91353 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.028555 0.001800 NO RMS Displacement 0.007165 0.001200 NO Predicted change in Energy=-9.592457D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039190 -0.159683 0.014178 2 6 0 -0.112274 -0.051153 1.837367 3 6 0 0.999320 -0.351644 2.632346 4 6 0 0.919188 -0.268486 4.018303 5 6 0 -0.266982 0.128514 4.628508 6 6 0 -1.375691 0.434798 3.845668 7 6 0 -1.300964 0.342561 2.459604 8 1 0 -2.177947 0.569619 1.868730 9 1 0 -2.304210 0.740587 4.312790 10 1 0 -0.327524 0.197707 5.708163 11 1 0 1.786610 -0.510601 4.620805 12 1 0 1.922787 -0.652359 2.155429 13 6 0 0.528349 1.476699 -0.660125 14 6 0 0.306529 1.783163 -2.006315 15 6 0 0.776559 2.977349 -2.545480 16 6 0 1.458481 3.885592 -1.742283 17 6 0 1.675939 3.592278 -0.398604 18 6 0 1.220554 2.392377 0.136982 19 1 0 1.405586 2.172249 1.181015 20 1 0 2.201796 4.297370 0.234077 21 1 0 1.817056 4.818732 -2.160156 22 1 0 0.604365 3.198236 -3.592175 23 1 0 -0.239973 1.095755 -2.640193 24 6 0 -1.726003 -0.324096 -0.576018 25 6 0 -2.603216 0.750116 -0.757156 26 6 0 -3.906106 0.532536 -1.195037 27 6 0 -4.347645 -0.761628 -1.459573 28 6 0 -3.481064 -1.836860 -1.287242 29 6 0 -2.177577 -1.615793 -0.852142 30 1 0 -1.495606 -2.450915 -0.730207 31 1 0 -3.817238 -2.845494 -1.497196 32 1 0 -5.361255 -0.929475 -1.804014 33 1 0 -4.576137 1.373389 -1.331682 34 1 0 -2.273881 1.763255 -0.560029 35 6 0 1.188509 -1.334438 -0.361482 36 6 0 1.732466 -1.560898 -1.754956 37 1 0 2.703080 -2.065312 -1.705839 38 1 0 1.094259 -2.174458 -2.408701 39 1 0 1.902566 -0.617295 -2.282671 40 1 0 1.188828 -2.179043 0.320853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832685 0.000000 3 C 2.795263 1.399260 0.000000 4 C 4.101128 2.422320 1.390761 0.000000 5 C 4.633447 2.801194 2.412206 1.391746 0.000000 6 C 4.127422 2.421910 2.780525 2.406425 1.391361 7 C 2.833437 1.398275 2.408955 2.780647 2.412277 8 H 2.981098 2.157162 3.395123 3.862037 3.385666 9 H 4.977959 3.399876 3.863958 3.390464 2.150490 10 H 5.716963 3.884756 3.394548 2.151105 1.083563 11 H 4.939395 3.400644 2.144542 1.083535 2.150760 12 H 2.894066 2.145713 1.081975 2.150551 3.394256 13 C 1.836221 2.997031 3.795394 5.008604 5.515414 14 C 2.815761 4.279485 5.153109 6.393796 6.862044 15 C 4.115402 5.401037 6.159684 7.323868 7.789156 16 C 4.632903 5.547893 6.107567 7.122608 7.594724 17 C 4.114188 4.633774 5.019860 5.915001 6.406595 18 C 2.814909 3.261683 3.715567 4.715471 5.245155 19 H 2.943883 2.770959 2.939634 3.774119 4.342757 20 H 4.958884 5.180261 5.367585 6.067329 6.541043 21 H 5.716042 6.589254 7.097151 8.053527 8.510423 22 H 4.959922 6.368047 7.176510 8.368790 8.818280 23 H 2.949533 4.623878 5.606289 6.894953 7.332823 24 C 1.868494 2.915998 4.209720 5.301690 5.424084 25 C 2.899138 3.684884 5.067629 6.020788 5.903368 26 C 4.184104 4.891761 6.284412 7.148707 6.878963 27 C 4.666755 5.414143 6.745510 7.615106 7.383013 28 C 4.110816 4.929571 6.135378 7.069004 7.013495 29 C 2.790130 3.734572 4.881844 5.926755 6.060569 30 H 2.856476 3.776890 4.683840 5.756959 6.072792 31 H 4.936585 5.714403 6.817010 7.713328 7.679407 32 H 5.750061 6.448480 7.776380 8.589543 8.273348 33 H 5.046077 5.656701 7.055138 7.843258 7.459383 34 H 3.062303 3.702989 5.037649 5.940100 5.798357 35 C 1.685854 2.858984 3.156688 4.515674 5.399878 36 C 2.821423 4.311285 4.609579 5.971790 6.899313 37 H 3.699486 4.953520 4.965813 6.259126 7.331991 38 H 3.323076 4.898289 5.361326 6.705950 7.528544 39 H 2.992841 4.621126 5.004379 6.386782 7.282003 40 H 2.343829 2.919006 2.952676 4.170620 5.099028 6 7 8 9 10 6 C 0.000000 7 C 1.391139 0.000000 8 H 2.137773 1.081567 0.000000 9 H 1.083447 2.144581 2.453284 0.000000 10 H 2.150292 3.394364 4.278274 2.479732 0.000000 11 H 3.390393 3.864167 4.945554 4.288957 2.480647 12 H 3.862483 3.387470 4.288525 4.945908 4.290505 13 C 5.001310 3.790166 3.813390 5.770194 6.551598 14 C 6.236478 4.960221 4.760387 6.916214 7.901194 15 C 7.207186 6.025702 5.831941 7.844114 8.778841 16 C 7.153021 6.150078 6.103990 7.791843 8.502908 17 C 6.107043 5.252805 5.397195 6.794922 7.268396 18 C 4.932237 3.994293 4.227436 5.708744 6.184754 19 H 4.225472 3.508270 3.985358 5.061646 5.234267 20 H 6.384471 5.732609 5.979161 7.042066 7.291798 21 H 8.092121 7.148449 7.088507 8.689944 9.373555 22 H 8.177941 6.957671 6.668761 8.774299 9.816714 23 H 6.617637 5.263167 4.935884 7.261625 8.396976 24 C 4.499994 3.136892 2.641927 5.036698 6.459021 25 C 4.774121 3.494210 2.666217 5.078765 6.876357 26 C 5.641033 4.492132 3.517752 5.739818 7.782835 27 C 6.197542 5.085414 4.190156 6.304954 8.273943 28 C 5.994980 4.851964 4.177250 6.276032 7.938511 29 C 5.188195 3.946043 3.489867 5.678476 7.053303 30 H 5.411132 4.244559 4.042733 6.022570 7.059194 31 H 6.728125 5.670237 5.067518 6.993223 8.564834 32 H 7.047330 6.023493 5.086234 7.039170 9.112727 33 H 6.158633 5.114999 4.079215 6.117365 8.306164 34 H 4.688466 3.476079 2.707922 4.979070 6.747554 35 C 5.235020 4.119262 4.464561 6.193031 6.440995 36 C 6.708982 5.530585 5.741214 7.642587 7.939421 37 H 7.328449 6.259483 6.598852 8.316846 8.323055 38 H 7.212905 5.981042 6.044313 8.076232 8.575087 39 H 7.029254 5.802853 5.940833 7.939831 8.336124 40 H 5.082642 4.139058 4.613702 6.054842 6.080409 11 12 13 14 15 11 H 0.000000 12 H 2.473200 0.000000 13 C 5.781072 3.795350 0.000000 14 C 7.167336 5.085682 1.398339 0.000000 15 C 8.033781 6.048733 2.422421 1.392016 0.000000 16 C 7.740999 6.000061 2.799817 2.411828 1.391060 17 C 6.483851 4.959935 2.420957 2.780812 2.407509 18 C 5.371440 3.719903 1.397496 2.408382 2.781174 19 H 4.378928 3.032390 2.154793 3.393875 3.864018 20 H 6.521682 5.316884 3.399442 3.864276 3.391120 21 H 8.624623 6.969094 3.883303 3.394118 2.149836 22 H 9.088796 7.042745 3.400939 2.146181 1.083518 23 H 7.707756 5.543593 2.157802 1.083050 2.140726 24 C 6.275364 4.569707 2.886527 3.258446 4.587062 25 C 7.055667 5.561905 3.216215 3.330796 4.425105 26 C 8.204825 6.826828 4.565300 4.468617 5.452354 27 C 8.640780 7.238679 5.424439 5.332562 6.435574 28 C 8.025731 6.515874 5.239116 5.288430 6.548827 29 C 6.847581 5.175584 4.113686 4.365294 5.717628 30 H 6.570471 4.821525 4.418988 4.775307 6.158247 31 H 8.618861 7.148384 6.185965 6.220058 7.490486 32 H 9.620068 8.295254 6.464177 6.286740 7.313399 33 H 8.914374 7.648503 5.149509 4.946056 5.718160 34 H 6.964126 5.551660 2.818622 2.958151 3.836825 35 C 5.085235 2.709103 2.903013 3.633565 4.850882 36 C 6.461918 4.019052 3.446092 3.644066 4.704718 37 H 6.579017 4.185054 4.285886 4.543622 5.463050 38 H 7.256840 4.882061 4.087630 4.055267 5.163406 39 H 6.905274 4.438284 2.984282 2.895843 3.776034 40 H 4.650873 2.497023 3.842265 4.679021 5.913900 16 17 18 19 20 16 C 0.000000 17 C 1.392406 0.000000 18 C 2.412040 1.390680 0.000000 19 H 3.388807 2.141208 1.082912 0.000000 20 H 2.151297 1.083496 2.145055 2.459020 0.000000 21 H 1.083487 2.151085 3.394091 4.282126 2.480361 22 H 2.150366 3.391524 3.864675 4.947519 4.289532 23 H 3.387356 3.863686 3.395154 4.297480 4.947121 24 C 5.405791 5.190633 4.070601 4.373300 6.118971 25 C 5.224851 5.149526 4.256492 4.674341 6.054229 26 C 6.349902 6.415259 5.613905 6.045523 7.315928 27 C 7.442289 7.507710 6.595572 6.977105 8.447312 28 C 7.573151 7.540550 6.482289 6.785616 8.499299 29 C 6.654209 6.494558 5.347063 5.596610 7.438029 30 H 7.064152 6.832924 5.620234 5.783021 7.754997 31 H 8.555746 8.533863 7.448838 7.721946 9.499820 32 H 8.348501 8.481953 7.623803 8.020051 9.416659 33 H 6.549531 6.699444 6.066048 6.537035 7.545968 34 H 4.453377 4.355739 3.618384 4.091087 5.204232 35 C 5.406311 4.950909 3.760139 3.837092 5.753147 36 C 5.453392 5.328988 4.412467 4.760585 6.204500 37 H 6.079771 5.896797 5.046272 5.289078 6.670703 38 H 6.107452 6.134663 5.229956 5.645959 7.077815 39 H 4.556888 4.617530 3.921478 4.475005 5.529692 40 H 6.411633 5.836355 4.575226 4.440789 6.555727 21 22 23 24 25 21 H 0.000000 22 H 2.479376 0.000000 23 H 4.280463 2.457560 0.000000 24 C 6.442936 5.189859 2.912916 0.000000 25 C 6.169347 4.931450 3.041416 1.398659 0.000000 26 C 7.215089 5.761647 3.980731 2.422778 1.391619 27 C 8.344744 6.689612 4.660118 2.800912 2.412839 28 C 8.551546 6.881543 4.575519 2.423744 2.782814 29 C 7.685772 6.198536 3.782053 1.395938 2.405767 30 H 8.115802 6.671855 4.219423 2.144811 3.387348 31 H 9.535467 7.776001 5.443961 3.402835 3.866513 32 H 9.203090 7.471555 5.570303 3.884523 3.394660 33 H 7.309560 5.939486 4.537796 3.402315 2.147316 34 H 5.350898 4.420111 2.984865 2.158115 1.083407 35 C 6.441412 5.596760 3.624765 3.092118 4.345008 36 C 6.393044 5.224686 3.425196 3.857535 5.013435 37 H 6.955681 5.972253 4.418929 4.891330 6.081399 38 H 7.034835 5.523264 3.539499 3.838807 4.995203 39 H 5.438080 4.237736 2.766377 4.020590 4.949655 40 H 7.451102 6.675966 4.640428 3.569516 4.911383 26 27 28 29 30 26 C 0.000000 27 C 1.392766 0.000000 28 C 2.408983 1.391684 0.000000 29 C 2.778616 2.409930 1.391855 0.000000 30 H 3.863619 3.394081 2.151602 1.085072 0.000000 31 H 3.392681 2.150638 1.083715 2.148662 2.476679 32 H 2.150764 1.083613 2.150702 3.393066 4.290813 33 H 1.083812 2.151015 3.392176 3.862416 4.947398 34 H 2.140575 3.388909 3.866129 3.393017 4.288811 35 C 5.489581 5.672998 4.786895 3.413274 2.930350 36 C 6.040651 6.139530 5.241737 4.013293 3.501813 37 H 7.119767 7.174466 6.202504 4.975106 4.327761 38 H 5.814159 5.701863 4.722840 3.666046 3.098576 39 H 6.020443 6.305828 5.609072 4.437452 4.161717 40 H 5.967323 5.985943 4.950854 3.609135 2.895658 31 32 33 34 35 31 H 0.000000 32 H 2.479769 0.000000 33 H 4.289790 2.478446 0.000000 34 H 4.949828 4.281374 2.459232 0.000000 35 C 5.350760 6.718950 6.442418 4.650082 0.000000 36 C 5.702266 7.121936 6.970486 5.341223 1.512925 37 H 6.570142 8.144524 8.059260 6.382864 2.152998 38 H 5.040231 6.602218 6.774996 5.501594 2.214864 39 H 6.188538 7.286266 6.844034 5.106587 2.171437 40 H 5.367510 6.998576 6.970328 5.320529 1.085790 36 37 38 39 40 36 C 0.000000 37 H 1.094961 0.000000 38 H 1.100521 1.759044 0.000000 39 H 1.094442 1.752230 1.758977 0.000000 40 H 2.233077 2.532464 2.731196 3.118785 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 -0.051071 0.061352 0.762384 2 6 0 -1.772824 0.067610 0.134479 3 6 0 -2.735769 0.839086 0.794394 4 6 0 -4.048428 0.872961 0.336142 5 6 0 -4.414335 0.148249 -0.794284 6 6 0 -3.462142 -0.617101 -1.460206 7 6 0 -2.150831 -0.660588 -0.997780 8 1 0 -1.428527 -1.273572 -1.519619 9 1 0 -3.739507 -1.187629 -2.338513 10 1 0 -5.436101 0.178695 -1.153693 11 1 0 -4.784317 1.469956 0.861606 12 1 0 -2.447206 1.407987 1.668324 13 6 0 0.917466 1.369666 -0.087295 14 6 0 2.314297 1.311325 -0.115745 15 6 0 3.053858 2.357142 -0.660744 16 6 0 2.406072 3.464695 -1.198097 17 6 0 1.015149 3.526852 -1.181846 18 6 0 0.276097 2.489668 -0.623239 19 1 0 -0.804697 2.555584 -0.607763 20 1 0 0.503817 4.384114 -1.603278 21 1 0 2.981632 4.274879 -1.629694 22 1 0 4.135946 2.302097 -0.668969 23 1 0 2.833139 0.447140 0.280467 24 6 0 0.682141 -1.503849 0.052586 25 6 0 1.200534 -1.618992 -1.241345 26 6 0 1.722047 -2.829167 -1.688673 27 6 0 1.733963 -3.938868 -0.847117 28 6 0 1.225060 -3.833369 0.443880 29 6 0 0.706961 -2.620822 0.889485 30 1 0 0.322217 -2.532020 1.900161 31 1 0 1.237106 -4.691855 1.105161 32 1 0 2.143667 -4.879681 -1.195300 33 1 0 2.120972 -2.905457 -2.693505 34 1 0 1.202692 -0.764039 -1.906794 35 6 0 -0.084496 0.321618 2.427691 36 6 0 1.150424 0.586645 3.260564 37 1 0 0.878570 1.098069 4.189800 38 1 0 1.715626 -0.311515 3.552113 39 1 0 1.855926 1.243902 2.742796 40 1 0 -0.936354 -0.133492 2.923829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2968266 0.2867567 0.2002481 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 1713.4262029421 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.00D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.47D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000367 -0.000010 0.003687 Ang= 0.42 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. Inv3: Mode=1 IEnd= 26748588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2549 1736. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2705. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2554 1713. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1115.11736452 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000023161 0.000005609 0.000009377 2 6 0.000012660 0.000008916 -0.000000497 3 6 -0.000005089 -0.000011409 0.000009100 4 6 0.000006280 -0.000003047 -0.000005052 5 6 -0.000004066 0.000006571 -0.000001110 6 6 0.000000934 -0.000006354 0.000008935 7 6 -0.000001267 0.000005942 -0.000015617 8 1 0.000001966 0.000009121 -0.000004416 9 1 0.000000427 0.000001704 0.000000267 10 1 0.000000636 -0.000001679 0.000000480 11 1 0.000000620 0.000002273 0.000001382 12 1 0.000000105 0.000010698 -0.000007668 13 6 -0.000004281 -0.000034627 -0.000013876 14 6 -0.000005454 0.000007464 -0.000003090 15 6 0.000001504 -0.000008642 -0.000007893 16 6 0.000000185 0.000010802 0.000003199 17 6 0.000010406 0.000000169 0.000001041 18 6 -0.000003055 0.000002168 0.000004283 19 1 -0.000002273 0.000005486 0.000002253 20 1 -0.000000037 -0.000000284 -0.000001074 21 1 -0.000002565 -0.000000527 -0.000001887 22 1 0.000000055 0.000000225 0.000000080 23 1 -0.000001158 -0.000000777 0.000002295 24 6 0.000018437 -0.000014298 0.000015215 25 6 -0.000007874 -0.000008213 0.000004194 26 6 -0.000005133 -0.000002120 -0.000004245 27 6 -0.000007818 0.000004576 0.000004956 28 6 0.000014474 -0.000002317 -0.000002646 29 6 -0.000010840 0.000005662 -0.000006814 30 1 -0.000001581 -0.000000777 0.000000680 31 1 0.000000826 -0.000001515 0.000002455 32 1 0.000000888 -0.000001456 -0.000001309 33 1 0.000001412 0.000000315 -0.000002237 34 1 0.000000552 0.000001499 0.000011583 35 6 0.000005473 -0.000004998 -0.000015107 36 6 0.000011359 -0.000009790 0.000006899 37 1 0.000002139 -0.000002477 0.000000406 38 1 -0.000000897 0.000010907 0.000009532 39 1 0.000002685 0.000007133 -0.000006254 40 1 -0.000007472 0.000008070 0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034627 RMS 0.000007413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020652 RMS 0.000005165 Search for a local minimum. Step number 23 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 15 16 17 18 19 20 21 22 23 DE= -1.85D-05 DEPred=-9.59D-07 R= 1.93D+01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 7.1864D-01 9.6586D-02 Trust test= 1.93D+01 RLast= 3.22D-02 DXMaxT set to 4.27D-01 ITU= 1 0 1 -1 1 -1 1 1 1 -1 1 -1 1 0 1 1 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00104 0.00227 0.00357 0.00409 0.00795 Eigenvalues --- 0.01058 0.01679 0.01771 0.01798 0.02117 Eigenvalues --- 0.02140 0.02158 0.02171 0.02176 0.02191 Eigenvalues --- 0.02196 0.02205 0.02208 0.02214 0.02216 Eigenvalues --- 0.02222 0.02223 0.02225 0.02236 0.02252 Eigenvalues --- 0.02287 0.02330 0.02362 0.02376 0.02385 Eigenvalues --- 0.02393 0.02406 0.02512 0.06219 0.06462 Eigenvalues --- 0.06719 0.06985 0.07992 0.13303 0.14444 Eigenvalues --- 0.15669 0.15959 0.15981 0.15987 0.15994 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16011 0.16020 0.16029 0.16064 Eigenvalues --- 0.16124 0.16253 0.16447 0.16662 0.19639 Eigenvalues --- 0.21966 0.21996 0.22002 0.22012 0.22054 Eigenvalues --- 0.22113 0.22714 0.23537 0.23704 0.23880 Eigenvalues --- 0.24962 0.25075 0.25450 0.26050 0.27164 Eigenvalues --- 0.30473 0.33189 0.34737 0.34947 0.35221 Eigenvalues --- 0.35569 0.35636 0.35640 0.35645 0.35669 Eigenvalues --- 0.35674 0.35675 0.35685 0.35750 0.35782 Eigenvalues --- 0.35788 0.35809 0.35829 0.35942 0.36396 Eigenvalues --- 0.38714 0.42260 0.42340 0.42582 0.42630 Eigenvalues --- 0.43810 0.44693 0.46070 0.46113 0.46464 Eigenvalues --- 0.46601 0.47143 0.47360 0.47552 0.47744 Eigenvalues --- 0.48022 0.49248 0.49492 0.54705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.93478324D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78180 0.03085 0.15051 0.19755 -0.06894 RFO-DIIS coefs: -0.12881 0.07065 -0.05530 0.02072 0.00097 Iteration 1 RMS(Cart)= 0.00150953 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46327 -0.00001 -0.00002 0.00006 0.00004 3.46331 R2 3.46995 -0.00001 0.00001 -0.00005 -0.00004 3.46991 R3 3.53094 -0.00001 -0.00000 0.00003 0.00003 3.53097 R4 3.18580 0.00000 -0.00008 0.00005 -0.00003 3.18577 R5 2.64422 -0.00001 -0.00001 0.00001 -0.00000 2.64422 R6 2.64236 -0.00001 0.00003 -0.00003 0.00000 2.64236 R7 2.62816 -0.00000 0.00001 -0.00001 0.00000 2.62816 R8 2.04464 0.00000 0.00001 -0.00002 -0.00000 2.04463 R9 2.63002 0.00001 -0.00000 0.00000 -0.00000 2.63002 R10 2.04758 0.00000 0.00000 0.00000 0.00000 2.04759 R11 2.62929 0.00000 0.00001 -0.00001 -0.00000 2.62929 R12 2.04764 0.00000 -0.00000 0.00000 0.00000 2.04764 R13 2.62887 0.00001 -0.00002 0.00003 0.00001 2.62888 R14 2.04742 0.00000 0.00000 -0.00000 0.00000 2.04742 R15 2.04387 0.00000 -0.00000 -0.00000 -0.00001 2.04386 R16 2.64248 0.00000 -0.00000 -0.00001 -0.00001 2.64246 R17 2.64088 0.00001 -0.00000 0.00001 0.00001 2.64089 R18 2.63053 0.00000 0.00002 0.00000 0.00002 2.63055 R19 2.04667 -0.00000 0.00003 -0.00001 0.00001 2.04668 R20 2.62872 0.00001 -0.00000 0.00001 0.00001 2.62873 R21 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R22 2.63127 0.00000 0.00002 -0.00000 0.00002 2.63129 R23 2.04749 -0.00000 0.00000 -0.00000 0.00000 2.04749 R24 2.62800 0.00000 -0.00000 0.00000 -0.00000 2.62800 R25 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R26 2.04641 0.00000 0.00000 0.00001 0.00001 2.04641 R27 2.64308 0.00000 -0.00001 0.00003 0.00002 2.64310 R28 2.63794 -0.00000 -0.00004 0.00002 -0.00002 2.63792 R29 2.62978 0.00000 -0.00001 0.00001 -0.00000 2.62977 R30 2.04734 0.00000 0.00001 0.00001 0.00002 2.04737 R31 2.63195 -0.00000 0.00001 -0.00000 0.00001 2.63195 R32 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04811 R33 2.62990 0.00001 -0.00001 0.00001 0.00000 2.62990 R34 2.04773 -0.00000 0.00000 -0.00000 0.00000 2.04773 R35 2.63022 -0.00001 0.00001 -0.00001 0.00000 2.63023 R36 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R37 2.05049 -0.00000 -0.00001 0.00001 -0.00000 2.05049 R38 2.85901 -0.00000 -0.00006 0.00005 -0.00001 2.85901 R39 2.05185 -0.00000 -0.00002 0.00000 -0.00001 2.05183 R40 2.06918 0.00000 -0.00001 0.00002 0.00001 2.06919 R41 2.07968 -0.00001 0.00006 -0.00008 -0.00001 2.07967 R42 2.06820 0.00001 0.00003 0.00001 0.00003 2.06823 A1 1.91194 0.00000 0.00006 0.00001 0.00006 1.91200 A2 1.81457 -0.00001 0.00003 -0.00003 0.00000 1.81457 A3 1.89577 0.00000 0.00020 -0.00008 0.00012 1.89589 A4 1.78656 0.00001 -0.00002 -0.00002 -0.00004 1.78651 A5 1.93644 -0.00001 -0.00023 0.00000 -0.00022 1.93622 A6 2.10872 0.00001 -0.00004 0.00012 0.00008 2.10880 A7 2.07925 0.00000 0.00002 -0.00001 0.00001 2.07926 A8 2.12896 -0.00001 -0.00003 0.00003 0.00000 2.12896 A9 2.07486 0.00001 0.00001 -0.00002 -0.00001 2.07484 A10 2.10316 0.00000 -0.00001 0.00003 0.00002 2.10317 A11 2.07978 -0.00001 -0.00002 -0.00002 -0.00004 2.07974 A12 2.10024 0.00001 0.00003 -0.00000 0.00002 2.10027 A13 2.09797 -0.00000 0.00000 -0.00001 -0.00001 2.09796 A14 2.08822 0.00000 -0.00000 0.00001 0.00001 2.08824 A15 2.09698 0.00000 0.00000 -0.00001 -0.00000 2.09698 A16 2.08892 0.00000 0.00001 -0.00001 -0.00000 2.08892 A17 2.09751 -0.00000 -0.00001 0.00001 -0.00000 2.09751 A18 2.09675 0.00000 0.00000 -0.00000 0.00000 2.09675 A19 2.09808 -0.00000 -0.00000 0.00001 0.00001 2.09809 A20 2.09723 0.00000 0.00000 -0.00001 -0.00001 2.09723 A21 2.08785 0.00000 -0.00000 0.00000 0.00000 2.08785 A22 2.10333 -0.00001 -0.00000 0.00000 0.00000 2.10333 A23 2.10054 0.00000 0.00001 -0.00001 0.00000 2.10054 A24 2.07927 0.00001 -0.00001 0.00000 -0.00001 2.07926 A25 2.10201 0.00001 -0.00012 0.00013 0.00001 2.10202 A26 2.10181 -0.00001 0.00007 -0.00011 -0.00004 2.10177 A27 2.07611 -0.00000 0.00005 -0.00004 0.00002 2.07613 A28 2.10289 0.00000 -0.00001 0.00001 -0.00001 2.10288 A29 2.09947 -0.00000 0.00001 -0.00003 -0.00002 2.09945 A30 2.08081 0.00000 0.00001 0.00002 0.00003 2.08084 A31 2.09672 0.00000 -0.00003 0.00003 -0.00000 2.09671 A32 2.08908 0.00000 0.00002 -0.00001 0.00001 2.08909 A33 2.09738 -0.00000 0.00001 -0.00001 -0.00000 2.09737 A34 2.09003 -0.00000 0.00002 -0.00002 0.00000 2.09003 A35 2.09655 -0.00000 -0.00002 0.00001 -0.00001 2.09654 A36 2.09661 0.00000 -0.00000 0.00001 0.00000 2.09661 A37 2.09701 -0.00000 0.00001 -0.00002 -0.00000 2.09700 A38 2.09694 0.00000 -0.00000 0.00000 0.00000 2.09694 A39 2.08923 0.00000 -0.00001 0.00001 0.00000 2.08924 A40 2.10350 0.00000 -0.00005 0.00005 -0.00000 2.10350 A41 2.09595 0.00000 0.00003 -0.00002 0.00001 2.09596 A42 2.08373 -0.00001 0.00002 -0.00002 -0.00000 2.08373 A43 2.17224 -0.00000 0.00008 -0.00008 0.00000 2.17224 A44 2.03701 0.00001 -0.00010 0.00011 0.00001 2.03702 A45 2.07393 -0.00001 0.00002 -0.00003 -0.00001 2.07392 A46 2.10350 0.00001 -0.00001 0.00002 0.00001 2.10351 A47 2.09902 -0.00001 -0.00002 0.00000 -0.00001 2.09901 A48 2.08066 0.00000 0.00002 -0.00003 -0.00000 2.08066 A49 2.09654 -0.00000 -0.00000 -0.00000 -0.00001 2.09653 A50 2.09113 -0.00000 0.00000 0.00000 0.00000 2.09113 A51 2.09551 0.00000 0.00000 0.00000 0.00000 2.09552 A52 2.09092 -0.00000 0.00000 -0.00001 -0.00001 2.09092 A53 2.09537 0.00000 0.00001 -0.00000 0.00000 2.09537 A54 2.09687 0.00000 -0.00001 0.00001 0.00000 2.09688 A55 2.09341 0.00000 -0.00000 0.00001 0.00001 2.09342 A56 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A57 2.09312 -0.00000 0.00000 -0.00001 -0.00001 2.09312 A58 2.10802 0.00000 -0.00001 0.00001 0.00001 2.10803 A59 2.07902 -0.00000 -0.00006 0.00004 -0.00002 2.07900 A60 2.09611 -0.00000 0.00007 -0.00006 0.00002 2.09613 A61 2.15875 0.00002 -0.00033 0.00030 -0.00001 2.15874 A62 1.98473 -0.00002 0.00022 -0.00015 0.00009 1.98482 A63 2.05135 0.00000 0.00026 -0.00014 0.00013 2.05148 A64 1.92447 0.00000 0.00007 0.00000 0.00007 1.92454 A65 2.00653 -0.00001 0.00011 -0.00014 -0.00003 2.00650 A66 1.95081 0.00000 -0.00013 0.00010 -0.00003 1.95078 A67 1.85863 0.00001 -0.00004 0.00004 -0.00000 1.85863 A68 1.85567 -0.00000 0.00009 -0.00006 0.00003 1.85570 A69 1.85916 0.00000 -0.00009 0.00006 -0.00003 1.85912 D1 -1.60179 0.00000 -0.00053 -0.00008 -0.00061 -1.60240 D2 1.52294 0.00000 -0.00052 -0.00009 -0.00060 1.52234 D3 2.78233 -0.00001 -0.00055 -0.00004 -0.00059 2.78174 D4 -0.37612 -0.00001 -0.00053 -0.00005 -0.00058 -0.37670 D5 0.51584 -0.00001 -0.00065 -0.00012 -0.00077 0.51507 D6 -2.64262 -0.00001 -0.00063 -0.00013 -0.00076 -2.64337 D7 -2.78766 -0.00000 0.00158 -0.00019 0.00139 -2.78627 D8 0.44140 -0.00000 0.00150 0.00008 0.00157 0.44297 D9 -0.86993 -0.00000 0.00163 -0.00023 0.00140 -0.86853 D10 2.35912 -0.00000 0.00155 0.00004 0.00158 2.36071 D11 1.40261 0.00000 0.00143 -0.00009 0.00134 1.40395 D12 -1.65152 0.00000 0.00135 0.00017 0.00152 -1.65000 D13 1.43913 -0.00001 -0.00139 -0.00009 -0.00149 1.43764 D14 -1.70542 -0.00001 -0.00134 -0.00018 -0.00152 -1.70694 D15 -0.55133 -0.00001 -0.00146 -0.00008 -0.00154 -0.55287 D16 2.58731 -0.00001 -0.00140 -0.00017 -0.00157 2.58574 D17 -2.71289 -0.00001 -0.00112 -0.00015 -0.00126 -2.71415 D18 0.42576 -0.00001 -0.00106 -0.00024 -0.00130 0.42446 D19 -2.97613 0.00001 0.00154 -0.00012 0.00142 -2.97472 D20 0.61730 0.00000 0.00095 -0.00010 0.00085 0.61816 D21 -0.87360 0.00001 0.00160 -0.00016 0.00143 -0.87217 D22 2.71983 0.00000 0.00101 -0.00014 0.00087 2.72070 D23 1.21544 0.00001 0.00134 -0.00010 0.00124 1.21668 D24 -1.47431 0.00001 0.00075 -0.00007 0.00068 -1.47363 D25 3.13280 0.00000 -0.00009 0.00013 0.00004 3.13283 D26 -0.01145 0.00001 -0.00013 0.00030 0.00017 -0.01128 D27 0.00754 0.00000 -0.00011 0.00013 0.00003 0.00756 D28 -3.13671 0.00001 -0.00015 0.00031 0.00016 -3.13655 D29 -3.12376 -0.00001 0.00016 -0.00024 -0.00008 -3.12384 D30 0.02889 -0.00001 0.00005 -0.00013 -0.00009 0.02881 D31 0.00101 -0.00000 0.00018 -0.00025 -0.00007 0.00094 D32 -3.12952 -0.00001 0.00006 -0.00014 -0.00008 -3.12959 D33 -0.01130 -0.00000 -0.00003 0.00005 0.00002 -0.01128 D34 3.13461 0.00000 -0.00002 0.00005 0.00004 3.13465 D35 3.13298 -0.00000 0.00001 -0.00012 -0.00011 3.13286 D36 -0.00430 -0.00000 0.00003 -0.00012 -0.00009 -0.00439 D37 0.00639 -0.00000 0.00009 -0.00012 -0.00003 0.00636 D38 -3.13650 -0.00000 0.00003 -0.00006 -0.00002 -3.13652 D39 -3.13955 -0.00000 0.00008 -0.00012 -0.00004 -3.13959 D40 0.00075 -0.00000 0.00002 -0.00006 -0.00004 0.00071 D41 0.00215 0.00000 -0.00002 0.00000 -0.00002 0.00213 D42 3.13704 0.00000 -0.00003 0.00008 0.00005 3.13709 D43 -3.13815 0.00000 0.00004 -0.00006 -0.00002 -3.13817 D44 -0.00326 0.00000 0.00003 0.00002 0.00005 -0.00321 D45 -0.00585 0.00000 -0.00012 0.00018 0.00006 -0.00579 D46 3.12481 0.00000 -0.00001 0.00008 0.00007 3.12488 D47 -3.14078 0.00000 -0.00011 0.00010 -0.00000 -3.14078 D48 -0.01011 0.00000 0.00001 -0.00001 0.00000 -0.01011 D49 -3.04738 0.00000 -0.00001 0.00024 0.00024 -3.04714 D50 0.10178 0.00000 -0.00009 0.00027 0.00017 0.10195 D51 0.00803 0.00000 0.00007 -0.00002 0.00005 0.00808 D52 -3.12600 0.00000 -0.00002 0.00001 -0.00001 -3.12601 D53 3.06077 -0.00000 0.00004 -0.00025 -0.00021 3.06056 D54 -0.08247 -0.00000 -0.00001 -0.00019 -0.00020 -0.08267 D55 0.00535 -0.00000 -0.00003 -0.00000 -0.00003 0.00533 D56 -3.13788 -0.00000 -0.00008 0.00005 -0.00002 -3.13790 D57 -0.01397 -0.00000 -0.00007 -0.00001 -0.00008 -0.01405 D58 3.13305 -0.00000 -0.00004 -0.00001 -0.00005 3.13300 D59 3.12014 0.00000 0.00002 -0.00003 -0.00002 3.12012 D60 -0.01603 0.00000 0.00005 -0.00003 0.00002 -0.01601 D61 0.00644 0.00000 0.00003 0.00006 0.00008 0.00653 D62 -3.13271 0.00000 0.00008 -0.00004 0.00004 -3.13267 D63 -3.14060 0.00000 -0.00001 0.00006 0.00005 -3.14055 D64 0.00343 -0.00000 0.00005 -0.00005 0.00001 0.00344 D65 0.00689 -0.00000 0.00002 -0.00008 -0.00006 0.00683 D66 -3.13602 -0.00000 0.00003 -0.00006 -0.00003 -3.13605 D67 -3.13714 -0.00000 -0.00004 0.00002 -0.00002 -3.13716 D68 0.00313 0.00000 -0.00003 0.00005 0.00002 0.00315 D69 -0.01284 0.00000 -0.00002 0.00005 0.00003 -0.01281 D70 3.13038 0.00000 0.00003 -0.00001 0.00003 3.13040 D71 3.13006 0.00000 -0.00003 0.00003 -0.00000 3.13006 D72 -0.00990 0.00000 0.00002 -0.00003 -0.00001 -0.00991 D73 -3.13600 -0.00000 0.00028 -0.00037 -0.00010 -3.13610 D74 0.00842 -0.00001 0.00031 -0.00039 -0.00008 0.00833 D75 0.00860 -0.00000 0.00022 -0.00028 -0.00006 0.00854 D76 -3.13017 -0.00001 0.00025 -0.00030 -0.00005 -3.13022 D77 3.13312 0.00000 -0.00017 0.00028 0.00010 3.13322 D78 -0.01607 0.00000 -0.00012 0.00019 0.00007 -0.01601 D79 -0.01125 0.00000 -0.00012 0.00019 0.00007 -0.01118 D80 3.12274 0.00000 -0.00006 0.00010 0.00004 3.12278 D81 -0.00196 0.00000 -0.00017 0.00022 0.00005 -0.00191 D82 -3.14141 0.00000 -0.00010 0.00014 0.00004 -3.14137 D83 3.13684 0.00000 -0.00020 0.00024 0.00004 3.13688 D84 -0.00261 0.00000 -0.00013 0.00016 0.00003 -0.00258 D85 -0.00221 -0.00000 0.00002 -0.00007 -0.00004 -0.00225 D86 -3.13763 0.00000 0.00008 -0.00007 0.00001 -3.13763 D87 3.13723 -0.00000 -0.00005 0.00002 -0.00003 3.13720 D88 0.00181 0.00000 0.00001 0.00001 0.00002 0.00183 D89 -0.00039 0.00000 0.00007 -0.00003 0.00005 -0.00034 D90 -3.13520 -0.00000 0.00008 -0.00006 0.00002 -3.13519 D91 3.13502 -0.00000 0.00002 -0.00002 0.00000 3.13502 D92 0.00021 -0.00000 0.00003 -0.00005 -0.00003 0.00018 D93 0.00723 -0.00000 -0.00003 -0.00004 -0.00006 0.00717 D94 -3.12669 0.00000 -0.00008 0.00005 -0.00003 -3.12672 D95 -3.14113 -0.00000 -0.00003 -0.00000 -0.00003 -3.14116 D96 0.00814 0.00000 -0.00009 0.00009 -0.00000 0.00814 D97 2.75588 0.00000 -0.00028 0.00009 -0.00019 2.75569 D98 -1.42633 0.00000 -0.00021 0.00005 -0.00016 -1.42649 D99 0.69573 0.00000 -0.00036 0.00010 -0.00026 0.69547 D100 -0.85338 0.00000 0.00031 0.00007 0.00038 -0.85300 D101 1.24760 0.00000 0.00038 0.00003 0.00041 1.24800 D102 -2.91353 0.00000 0.00023 0.00008 0.00031 -2.91322 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005691 0.001800 NO RMS Displacement 0.001510 0.001200 NO Predicted change in Energy=-1.082958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.038975 -0.159819 0.014466 2 6 0 -0.112581 -0.051015 1.837651 3 6 0 0.998755 -0.352095 2.632767 4 6 0 0.918553 -0.268794 4.018712 5 6 0 -0.267450 0.128916 4.628779 6 6 0 -1.375903 0.435798 3.845810 7 6 0 -1.301088 0.343467 2.459752 8 1 0 -2.177865 0.571064 1.868787 9 1 0 -2.304277 0.742191 4.312826 10 1 0 -0.328058 0.198200 5.708425 11 1 0 1.785785 -0.511338 4.621316 12 1 0 1.922110 -0.653260 2.155922 13 6 0 0.528154 1.476398 -0.660158 14 6 0 0.304876 1.783203 -2.006021 15 6 0 0.775126 2.977123 -2.545614 16 6 0 1.458646 3.884790 -1.743115 17 6 0 1.677571 3.591124 -0.399741 18 6 0 1.221984 2.391474 0.136235 19 1 0 1.408137 2.171070 1.180015 20 1 0 2.204700 4.295755 0.232393 21 1 0 1.817360 4.817735 -2.161303 22 1 0 0.601829 3.198269 -3.592071 23 1 0 -0.242887 1.096240 -2.639305 24 6 0 -1.726201 -0.324291 -0.575806 25 6 0 -2.603921 0.749756 -0.755531 26 6 0 -3.906712 0.532163 -1.193696 27 6 0 -4.347674 -0.761864 -1.459879 28 6 0 -3.480594 -1.836918 -1.288955 29 6 0 -2.177209 -1.615825 -0.853558 30 1 0 -1.494852 -2.450785 -0.732685 31 1 0 -3.816307 -2.845436 -1.500207 32 1 0 -5.361206 -0.929726 -1.804545 33 1 0 -4.577116 1.372894 -1.329265 34 1 0 -2.275039 1.762797 -0.557078 35 6 0 1.188457 -1.334407 -0.361151 36 6 0 1.733686 -1.559709 -1.754311 37 1 0 2.704278 -2.064142 -1.704800 38 1 0 1.096057 -2.172722 -2.409121 39 1 0 1.904173 -0.615638 -2.281098 40 1 0 1.188450 -2.179393 0.320704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832706 0.000000 3 C 2.795290 1.399259 0.000000 4 C 4.101161 2.422332 1.390762 0.000000 5 C 4.633481 2.801206 2.412201 1.391746 0.000000 6 C 4.127449 2.421915 2.780513 2.406423 1.391361 7 C 2.833459 1.398276 2.408946 2.780652 2.412284 8 H 2.981120 2.157163 3.395115 3.862039 3.385666 9 H 4.977986 3.399882 3.863947 3.390461 2.150488 10 H 5.716997 3.884769 3.394544 2.151104 1.083563 11 H 4.939430 3.400659 2.144552 1.083536 2.150757 12 H 2.894048 2.145684 1.081973 2.150565 3.394259 13 C 1.836197 2.997096 3.795814 5.008986 5.515573 14 C 2.815743 4.279304 5.153573 6.394115 6.861836 15 C 4.115378 5.400987 6.160302 7.324407 7.789169 16 C 4.632863 5.548081 6.108276 7.123386 7.595198 17 C 4.114139 4.634192 5.020544 5.915894 6.407495 18 C 2.814860 3.262152 3.716136 4.716220 5.246001 19 H 2.943833 2.771774 2.940143 3.775027 4.344186 20 H 4.958831 5.180836 5.368297 6.068402 6.542345 21 H 5.716002 6.589464 7.097912 8.054392 8.510973 22 H 4.959907 6.367897 7.177133 8.369281 8.818103 23 H 2.949514 4.623452 5.606611 6.895031 7.332213 24 C 1.868507 2.916029 4.209644 5.301642 5.424118 25 C 2.899159 3.684102 5.066943 6.019856 5.902147 26 C 4.184129 4.891277 6.283895 7.148000 6.878084 27 C 4.666781 5.414336 6.745515 7.615197 7.383324 28 C 4.110831 4.930378 6.135892 7.069854 7.014868 29 C 2.790141 3.735495 4.882440 5.927668 6.061956 30 H 2.856463 3.778385 4.684959 5.758592 6.075086 31 H 4.936595 5.715564 6.817848 7.714691 7.681512 32 H 5.750088 6.448704 7.776406 8.589675 8.273737 33 H 5.046099 5.655878 7.054334 7.842090 7.457814 34 H 3.062316 3.701469 5.036428 5.938371 5.795955 35 C 1.685839 2.859112 3.156654 4.515704 5.400035 36 C 2.821402 4.311270 4.609219 5.971491 6.899263 37 H 3.699481 4.953416 4.965319 6.258649 7.331773 38 H 3.323097 4.898726 5.361416 6.706228 7.529191 39 H 2.992716 4.620627 5.003529 6.385872 7.281257 40 H 2.343875 2.919555 2.953072 4.171151 5.099750 6 7 8 9 10 6 C 0.000000 7 C 1.391143 0.000000 8 H 2.137770 1.081563 0.000000 9 H 1.083448 2.144586 2.453282 0.000000 10 H 2.150294 3.394372 4.278275 2.479731 0.000000 11 H 3.390391 3.864174 4.945557 4.288953 2.480642 12 H 3.862468 3.387445 4.288498 4.945894 4.290515 13 C 5.001203 3.789921 3.812838 5.769948 6.551774 14 C 6.235740 4.959344 4.758930 6.915144 7.900982 15 C 7.206633 6.024990 5.830627 7.843203 8.778871 16 C 7.153062 6.149894 6.103345 7.791658 8.503452 17 C 6.107740 5.253226 5.397347 6.795573 7.269399 18 C 4.933014 3.994866 4.227836 5.709515 6.185659 19 H 4.227116 3.509667 3.986707 5.063419 5.235750 20 H 6.385669 5.733434 5.979798 7.043339 7.293267 21 H 8.092201 7.148283 7.087853 8.689781 9.374195 22 H 8.177087 6.956691 6.667074 8.772979 9.816533 23 H 6.616390 5.261828 4.933846 7.259944 8.396328 24 C 4.500126 3.137075 2.642290 5.036892 6.459053 25 C 4.772729 3.492921 2.664676 5.077212 6.875064 26 C 5.640115 4.491388 3.516991 5.738788 7.781874 27 C 6.198077 5.085957 4.191036 6.305694 8.274275 28 C 5.996730 4.853569 4.179332 6.278174 7.939994 29 C 5.189924 3.947713 3.491940 5.680484 7.054762 30 H 5.413790 4.247004 4.045458 6.025566 7.061616 31 H 6.730674 5.672452 5.070215 6.996331 8.567145 32 H 7.047964 6.024102 5.087179 7.040052 9.113150 33 H 6.156892 5.113583 4.077606 6.115290 8.304425 34 H 4.685595 3.473376 2.704531 4.975787 6.745015 35 C 5.235273 4.119538 4.464926 6.193344 6.441153 36 C 6.709169 5.530846 5.741712 7.642908 7.939361 37 H 7.328496 6.259635 6.599254 8.317027 8.322809 38 H 7.213815 5.981926 6.045446 8.077348 8.575775 39 H 7.028757 5.802521 5.940778 7.939432 8.335326 40 H 5.083454 4.139825 4.614504 6.055727 6.081142 11 12 13 14 15 11 H 0.000000 12 H 2.473235 0.000000 13 C 5.781583 3.795901 0.000000 14 C 7.167957 5.086607 1.398331 0.000000 15 C 8.034654 6.049768 2.422419 1.392028 0.000000 16 C 7.742024 6.000932 2.799815 2.411840 1.391065 17 C 6.484821 4.960444 2.420959 2.780829 2.407524 18 C 5.372163 3.720177 1.397501 2.408391 2.781183 19 H 4.379552 3.032062 2.154804 3.393885 3.864031 20 H 6.522751 5.317196 3.399446 3.864292 3.391134 21 H 8.625771 6.970021 3.883301 3.394129 2.149837 22 H 9.089700 7.043922 3.400938 2.146194 1.083517 23 H 7.708205 5.544561 2.157787 1.083056 2.140760 24 C 6.275278 4.569544 2.886470 3.257655 4.586514 25 C 7.054812 5.561472 3.216675 3.330591 4.425327 26 C 8.204132 6.826443 4.565553 4.467935 5.452075 27 C 8.640777 7.238509 5.424304 5.331215 6.434433 28 C 8.026407 6.515937 5.238655 5.286704 6.547163 29 C 6.848318 5.175704 4.113178 4.363749 5.716162 30 H 6.571861 4.821906 4.418210 4.773579 6.156436 31 H 8.620006 7.148591 6.185327 6.218061 7.488413 32 H 9.620094 8.295084 6.464024 6.285304 7.312128 33 H 8.913263 7.647991 5.149971 4.945725 5.718352 34 H 6.962596 5.551015 2.819670 2.959022 3.838277 35 C 5.085196 2.708849 2.902762 3.633979 4.850981 36 C 6.461456 4.018342 3.445057 3.644161 4.704024 37 H 6.578341 4.184202 4.285115 4.544218 5.462870 38 H 7.256925 4.881674 4.086252 4.054355 5.161640 39 H 6.904217 4.437216 2.982866 2.896180 3.775268 40 H 4.651288 2.497071 3.842250 4.679371 5.914074 16 17 18 19 20 16 C 0.000000 17 C 1.392416 0.000000 18 C 2.412045 1.390679 0.000000 19 H 3.388817 2.141209 1.082916 0.000000 20 H 2.151307 1.083496 2.145056 2.459022 0.000000 21 H 1.083487 2.151097 3.394098 4.282138 2.480378 22 H 2.150368 3.391537 3.864683 4.947532 4.289545 23 H 3.387386 3.863709 3.395159 4.297481 4.947144 24 C 5.405758 5.191062 4.071139 4.374221 6.119640 25 C 5.225726 5.150838 4.257703 4.675798 6.055819 26 C 6.350514 6.416527 5.615093 6.047159 7.317630 27 C 7.442108 7.508393 6.596379 6.978575 8.448485 28 C 7.572338 7.540624 6.482647 6.786713 8.499809 29 C 6.653384 6.494428 5.347210 5.597383 7.438225 30 H 7.062834 6.832260 5.619937 5.783365 7.754603 31 H 8.554535 8.533640 7.448996 7.722936 9.500055 32 H 8.348276 8.482684 7.624656 8.021629 9.417945 33 H 6.550673 6.701169 6.067517 6.538871 7.548174 34 H 4.455327 4.357827 3.620095 4.092672 5.206458 35 C 5.405816 4.949907 3.759083 3.835599 5.751850 36 C 5.451452 5.326263 4.409971 4.757621 6.201234 37 H 6.078063 5.894008 5.043720 5.285750 6.667127 38 H 6.104792 6.131695 5.227483 5.643387 7.074453 39 H 4.554313 4.613859 3.918113 4.471141 5.525372 40 H 6.411448 5.835850 4.574711 4.439955 6.555006 21 22 23 24 25 21 H 0.000000 22 H 2.479371 0.000000 23 H 4.280494 2.457608 0.000000 24 C 6.442907 5.189027 2.911383 0.000000 25 C 6.170281 4.931329 3.040252 1.398668 0.000000 26 C 7.215773 5.760839 3.978891 2.422793 1.391617 27 C 8.344553 6.687786 4.657560 2.800924 2.412836 28 C 8.550656 6.879218 4.572702 2.423740 2.782801 29 C 7.684886 6.196613 3.779655 1.395928 2.405757 30 H 8.114375 6.669630 4.217108 2.144787 3.387332 31 H 9.534120 7.773171 5.440926 3.402827 3.866500 32 H 9.202847 7.469496 5.567634 3.884535 3.394658 33 H 7.310851 5.939171 4.536329 3.402331 2.147317 34 H 5.352935 4.421327 2.984896 2.158127 1.083420 35 C 6.440879 5.597154 3.625848 3.092190 4.345273 36 C 6.390965 5.224635 3.426969 3.858231 5.014581 37 H 6.953794 5.972859 4.421209 4.891916 6.082442 38 H 7.031940 5.521881 3.540038 3.839645 4.996506 39 H 5.435387 4.237999 2.769243 4.021507 4.951219 40 H 7.450885 6.676314 4.641136 3.569359 4.911239 26 27 28 29 30 26 C 0.000000 27 C 1.392770 0.000000 28 C 2.408982 1.391684 0.000000 29 C 2.778620 2.409937 1.391857 0.000000 30 H 3.863622 3.394092 2.151614 1.085071 0.000000 31 H 3.392682 2.150639 1.083715 2.148660 2.476690 32 H 2.150769 1.083613 2.150705 3.393073 4.290827 33 H 1.083813 2.151022 3.392179 3.862421 4.947401 34 H 2.140584 3.388920 3.866129 3.393016 4.288800 35 C 5.489804 5.673072 4.786791 3.413116 2.929928 36 C 6.041879 6.140536 5.242339 4.013677 3.501599 37 H 7.120899 7.175370 6.202999 4.975390 4.327492 38 H 5.815612 5.703138 4.723692 3.666630 3.098478 39 H 6.022148 6.307247 5.609954 4.438009 4.161576 40 H 5.967127 5.985694 4.950582 3.608899 2.895408 31 32 33 34 35 31 H 0.000000 32 H 2.479773 0.000000 33 H 4.289796 2.478456 0.000000 34 H 4.949829 4.281387 2.459239 0.000000 35 C 5.350543 6.719020 6.442713 4.650469 0.000000 36 C 5.702639 7.122983 6.971875 5.342498 1.512921 37 H 6.570411 8.145481 8.060579 6.384068 2.153049 38 H 5.040832 6.603543 6.776604 5.502968 2.214834 39 H 6.189158 7.287762 6.845973 5.108328 2.171423 40 H 5.367208 6.998309 6.970142 5.320443 1.085784 36 37 38 39 40 36 C 0.000000 37 H 1.094967 0.000000 38 H 1.100515 1.759043 0.000000 39 H 1.094458 1.752270 1.758963 0.000000 40 H 2.233154 2.532525 2.731396 3.118808 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 -0.051268 0.061409 0.762285 2 6 0 -1.773052 0.065832 0.134392 3 6 0 -2.736892 0.836024 0.794499 4 6 0 -4.049607 0.868466 0.336302 5 6 0 -4.414702 0.143561 -0.794262 6 6 0 -3.461626 -0.620513 -1.460387 7 6 0 -2.150234 -0.662527 -0.998040 8 1 0 -1.427219 -1.274489 -1.520084 9 1 0 -3.738343 -1.191144 -2.338834 10 1 0 -5.436519 0.172871 -1.153621 11 1 0 -4.786178 1.464505 0.861899 12 1 0 -2.448913 1.405150 1.668472 13 6 0 0.916101 1.370321 -0.087756 14 6 0 2.312912 1.312367 -0.117582 15 6 0 3.051671 2.358757 -0.662601 16 6 0 2.403061 3.466448 -1.198685 17 6 0 1.012127 3.528219 -1.181051 18 6 0 0.273900 2.490475 -0.622396 19 1 0 -0.806901 2.556076 -0.605856 20 1 0 0.500155 4.385599 -1.601467 21 1 0 2.977989 4.277056 -1.630329 22 1 0 4.133766 2.304036 -0.671866 23 1 0 2.832346 0.448068 0.277621 24 6 0 0.683444 -1.503315 0.052951 25 6 0 1.200393 -1.618821 -1.241535 26 6 0 1.723297 -2.828559 -1.688416 27 6 0 1.738012 -3.937483 -0.845874 28 6 0 1.230559 -3.831610 0.445662 29 6 0 0.711057 -2.619492 0.890806 30 1 0 0.327409 -2.530372 1.901870 31 1 0 1.244796 -4.689471 1.107712 32 1 0 2.148800 -4.877953 -1.193706 33 1 0 2.121108 -2.905117 -2.693670 34 1 0 1.200340 -0.764462 -1.907770 35 6 0 -0.084703 0.322415 2.427461 36 6 0 1.149902 0.590658 3.259763 37 1 0 0.877309 1.102098 4.188780 38 1 0 1.717133 -0.306099 3.551670 39 1 0 1.853831 1.249064 2.741281 40 1 0 -0.935611 -0.133882 2.924124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2968363 0.2867467 0.2002420 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 1713.4245936757 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.00D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.46D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -0.000056 -0.000489 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26766507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2738 2634. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2756 1408. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1115.11736441 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000008663 0.000012719 0.000002331 2 6 0.000004183 0.000005010 0.000005757 3 6 -0.000003053 -0.000003574 0.000001951 4 6 0.000004087 -0.000001220 -0.000004353 5 6 -0.000002780 0.000002633 -0.000001343 6 6 0.000000458 0.000002203 0.000004392 7 6 -0.000000909 0.000000908 -0.000006438 8 1 0.000000576 0.000004375 0.000000267 9 1 0.000000416 0.000000885 -0.000000094 10 1 0.000000261 -0.000001454 0.000000146 11 1 0.000000420 0.000001487 0.000000087 12 1 0.000001045 0.000002853 -0.000005513 13 6 -0.000003124 -0.000023532 -0.000015188 14 6 0.000001509 0.000009313 -0.000004560 15 6 -0.000004653 -0.000003804 -0.000000174 16 6 0.000001379 0.000000450 0.000001611 17 6 0.000002457 0.000002369 0.000000181 18 6 -0.000002148 0.000000231 0.000001468 19 1 -0.000000778 0.000001977 0.000000998 20 1 -0.000000210 -0.000000051 -0.000001387 21 1 -0.000001423 -0.000000818 -0.000001355 22 1 -0.000000361 0.000000159 -0.000000096 23 1 0.000006318 0.000002063 0.000003670 24 6 0.000010374 -0.000017156 0.000019583 25 6 -0.000005203 -0.000004027 -0.000000135 26 6 -0.000001617 -0.000000860 0.000002485 27 6 -0.000001899 0.000000872 -0.000000904 28 6 0.000005222 -0.000001423 0.000000472 29 6 -0.000006502 0.000007522 -0.000007491 30 1 -0.000002428 -0.000002246 0.000000492 31 1 0.000000321 -0.000001286 0.000002493 32 1 0.000000977 -0.000001538 -0.000000673 33 1 0.000001377 -0.000000207 -0.000001140 34 1 -0.000001338 -0.000002871 0.000003688 35 6 0.000008651 0.000011914 -0.000007707 36 6 -0.000000940 -0.000009901 -0.000005779 37 1 -0.000001822 0.000000305 0.000005534 38 1 0.000002100 0.000005015 0.000004448 39 1 0.000000777 -0.000001540 0.000000836 40 1 -0.000003055 0.000002245 0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023532 RMS 0.000005126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025090 RMS 0.000004226 Search for a local minimum. Step number 24 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 15 16 17 18 19 20 21 22 23 24 DE= 1.07D-07 DEPred=-1.08D-07 R=-9.90D-01 Trust test=-9.90D-01 RLast= 6.07D-03 DXMaxT set to 2.14D-01 ITU= -1 1 0 1 -1 1 -1 1 1 1 -1 1 -1 1 0 1 1 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.00227 0.00343 0.00413 0.00800 Eigenvalues --- 0.00992 0.01676 0.01720 0.01816 0.02073 Eigenvalues --- 0.02142 0.02161 0.02171 0.02175 0.02191 Eigenvalues --- 0.02196 0.02206 0.02208 0.02214 0.02216 Eigenvalues --- 0.02223 0.02225 0.02231 0.02239 0.02252 Eigenvalues --- 0.02293 0.02329 0.02362 0.02376 0.02389 Eigenvalues --- 0.02392 0.02406 0.02528 0.06218 0.06487 Eigenvalues --- 0.06744 0.06985 0.07986 0.13200 0.14278 Eigenvalues --- 0.15749 0.15957 0.15982 0.15989 0.15995 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16008 0.16014 0.16023 0.16025 0.16055 Eigenvalues --- 0.16116 0.16279 0.16447 0.16860 0.19678 Eigenvalues --- 0.21974 0.21997 0.22002 0.22013 0.22051 Eigenvalues --- 0.22119 0.22883 0.23547 0.23702 0.23865 Eigenvalues --- 0.24913 0.25028 0.25426 0.26254 0.27570 Eigenvalues --- 0.30353 0.33088 0.34743 0.34923 0.35192 Eigenvalues --- 0.35566 0.35638 0.35641 0.35645 0.35669 Eigenvalues --- 0.35674 0.35674 0.35686 0.35750 0.35782 Eigenvalues --- 0.35788 0.35803 0.35820 0.35934 0.36521 Eigenvalues --- 0.38725 0.42261 0.42363 0.42576 0.42622 Eigenvalues --- 0.43811 0.44732 0.46061 0.46106 0.46465 Eigenvalues --- 0.46572 0.47141 0.47363 0.47561 0.47734 Eigenvalues --- 0.48034 0.49210 0.49492 0.54188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.31672613D-08. 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: 2.10228 -0.82527 -0.44506 -0.01496 0.27126 RFO-DIIS coefs: -0.02421 -0.10870 0.04466 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088626 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46331 -0.00001 -0.00001 0.00002 0.00000 3.46332 R2 3.46991 -0.00001 0.00003 -0.00007 -0.00004 3.46987 R3 3.53097 -0.00000 -0.00003 -0.00002 -0.00005 3.53091 R4 3.18577 -0.00000 0.00006 -0.00003 0.00004 3.18581 R5 2.64422 -0.00001 -0.00003 0.00002 -0.00001 2.64421 R6 2.64236 -0.00000 0.00001 -0.00002 -0.00001 2.64235 R7 2.62816 -0.00000 -0.00001 -0.00000 -0.00001 2.62815 R8 2.04463 0.00000 -0.00001 0.00001 -0.00000 2.04463 R9 2.63002 0.00000 0.00000 0.00000 0.00001 2.63002 R10 2.04759 -0.00000 0.00000 -0.00000 0.00000 2.04759 R11 2.62929 0.00000 0.00000 -0.00000 0.00000 2.62929 R12 2.04764 -0.00000 -0.00000 0.00000 0.00000 2.04764 R13 2.62888 0.00000 0.00001 -0.00000 0.00000 2.62888 R14 2.04742 -0.00000 0.00000 -0.00000 0.00000 2.04742 R15 2.04386 0.00000 -0.00002 0.00002 -0.00000 2.04385 R16 2.64246 0.00000 -0.00001 -0.00000 -0.00001 2.64245 R17 2.64089 0.00001 0.00002 0.00000 0.00002 2.64091 R18 2.63055 -0.00000 0.00001 -0.00001 -0.00000 2.63055 R19 2.04668 -0.00001 -0.00002 0.00000 -0.00002 2.04666 R20 2.62873 0.00000 0.00000 0.00000 0.00001 2.62874 R21 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R22 2.63129 -0.00000 0.00000 -0.00001 -0.00000 2.63128 R23 2.04749 -0.00000 -0.00000 -0.00000 -0.00000 2.04749 R24 2.62800 0.00000 -0.00001 0.00001 0.00000 2.62800 R25 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R26 2.04641 0.00000 0.00001 -0.00001 0.00000 2.04642 R27 2.64310 0.00000 -0.00001 0.00003 0.00002 2.64311 R28 2.63792 -0.00000 -0.00001 0.00000 -0.00000 2.63792 R29 2.62977 -0.00000 -0.00000 -0.00001 -0.00001 2.62977 R30 2.04737 -0.00000 0.00001 0.00001 0.00002 2.04739 R31 2.63195 -0.00000 -0.00000 0.00001 0.00000 2.63195 R32 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R33 2.62990 0.00000 0.00000 -0.00000 0.00000 2.62990 R34 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R35 2.63023 -0.00000 -0.00001 -0.00000 -0.00001 2.63022 R36 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04793 R37 2.05049 -0.00000 -0.00000 -0.00000 -0.00000 2.05048 R38 2.85901 -0.00000 0.00003 -0.00003 0.00001 2.85901 R39 2.05183 -0.00000 0.00000 0.00000 0.00001 2.05184 R40 2.06919 -0.00000 -0.00001 -0.00001 -0.00001 2.06917 R41 2.07967 -0.00001 -0.00000 -0.00001 -0.00001 2.07966 R42 2.06823 -0.00000 -0.00001 0.00001 0.00001 2.06823 A1 1.91200 -0.00000 -0.00012 0.00005 -0.00007 1.91193 A2 1.81457 -0.00000 0.00014 -0.00010 0.00004 1.81461 A3 1.89589 0.00000 -0.00010 0.00017 0.00007 1.89596 A4 1.78651 0.00001 0.00010 -0.00003 0.00007 1.78658 A5 1.93622 -0.00001 0.00006 -0.00007 -0.00002 1.93621 A6 2.10880 -0.00000 -0.00008 -0.00001 -0.00010 2.10871 A7 2.07926 -0.00001 -0.00004 0.00007 0.00003 2.07929 A8 2.12896 0.00001 0.00003 -0.00008 -0.00005 2.12892 A9 2.07484 0.00001 0.00001 0.00000 0.00001 2.07486 A10 2.10317 -0.00000 0.00002 -0.00002 -0.00000 2.10317 A11 2.07974 -0.00000 -0.00006 0.00005 -0.00001 2.07973 A12 2.10027 0.00001 0.00005 -0.00003 0.00002 2.10028 A13 2.09796 -0.00000 -0.00001 0.00001 -0.00001 2.09796 A14 2.08824 0.00000 0.00001 -0.00000 0.00001 2.08825 A15 2.09698 0.00000 0.00000 -0.00000 -0.00000 2.09697 A16 2.08892 0.00000 0.00000 0.00001 0.00001 2.08893 A17 2.09751 -0.00000 -0.00001 0.00001 -0.00000 2.09751 A18 2.09675 -0.00000 0.00001 -0.00001 -0.00000 2.09675 A19 2.09809 -0.00000 0.00001 -0.00001 -0.00000 2.09809 A20 2.09723 0.00000 -0.00000 0.00001 0.00000 2.09723 A21 2.08785 0.00000 -0.00001 0.00000 -0.00000 2.08785 A22 2.10333 -0.00000 -0.00002 0.00001 -0.00001 2.10332 A23 2.10054 0.00000 0.00004 -0.00002 0.00002 2.10056 A24 2.07926 0.00000 -0.00002 0.00001 -0.00001 2.07926 A25 2.10202 0.00003 0.00022 -0.00008 0.00014 2.10216 A26 2.10177 -0.00002 -0.00020 0.00008 -0.00011 2.10166 A27 2.07613 -0.00001 -0.00002 -0.00000 -0.00002 2.07610 A28 2.10288 0.00000 0.00001 -0.00000 0.00001 2.10288 A29 2.09945 -0.00000 0.00000 -0.00001 -0.00001 2.09944 A30 2.08084 -0.00000 -0.00001 0.00001 0.00001 2.08084 A31 2.09671 0.00000 0.00000 0.00001 0.00001 2.09672 A32 2.08909 0.00000 0.00001 -0.00000 0.00000 2.08909 A33 2.09737 -0.00000 -0.00001 -0.00000 -0.00001 2.09736 A34 2.09003 0.00000 -0.00000 0.00000 -0.00000 2.09003 A35 2.09654 -0.00000 -0.00001 0.00000 -0.00001 2.09653 A36 2.09661 0.00000 0.00001 -0.00000 0.00001 2.09662 A37 2.09700 -0.00000 -0.00000 -0.00001 -0.00001 2.09699 A38 2.09694 0.00000 0.00001 -0.00001 0.00000 2.09695 A39 2.08924 0.00000 -0.00001 0.00002 0.00001 2.08924 A40 2.10350 0.00000 0.00002 0.00001 0.00002 2.10352 A41 2.09596 -0.00000 0.00001 -0.00001 -0.00000 2.09595 A42 2.08373 -0.00000 -0.00002 0.00000 -0.00002 2.08371 A43 2.17224 -0.00000 0.00003 -0.00005 -0.00003 2.17222 A44 2.03702 0.00001 -0.00001 0.00006 0.00006 2.03708 A45 2.07392 -0.00001 -0.00002 -0.00001 -0.00003 2.07389 A46 2.10351 0.00001 0.00002 0.00000 0.00002 2.10353 A47 2.09901 -0.00000 -0.00003 0.00001 -0.00001 2.09900 A48 2.08066 -0.00000 0.00001 -0.00002 -0.00001 2.08065 A49 2.09653 -0.00000 -0.00000 -0.00000 -0.00000 2.09653 A50 2.09113 -0.00000 -0.00001 0.00000 -0.00001 2.09112 A51 2.09552 0.00000 0.00001 0.00000 0.00001 2.09553 A52 2.09092 -0.00000 -0.00001 0.00000 -0.00001 2.09091 A53 2.09537 0.00000 0.00001 0.00000 0.00001 2.09539 A54 2.09688 0.00000 0.00000 -0.00001 -0.00000 2.09688 A55 2.09342 0.00000 0.00001 0.00000 0.00001 2.09343 A56 2.09663 -0.00000 -0.00000 0.00000 0.00000 2.09663 A57 2.09312 -0.00000 -0.00000 -0.00001 -0.00001 2.09311 A58 2.10803 0.00000 0.00001 0.00000 0.00001 2.10804 A59 2.07900 0.00000 -0.00000 0.00000 0.00000 2.07900 A60 2.09613 -0.00001 -0.00001 -0.00001 -0.00002 2.09611 A61 2.15874 0.00002 0.00005 -0.00003 0.00002 2.15876 A62 1.98482 -0.00001 -0.00021 0.00004 -0.00017 1.98465 A63 2.05148 -0.00001 -0.00003 -0.00005 -0.00007 2.05140 A64 1.92454 -0.00001 -0.00003 -0.00005 -0.00008 1.92446 A65 2.00650 -0.00000 0.00005 -0.00002 0.00003 2.00654 A66 1.95078 0.00000 0.00000 0.00001 0.00001 1.95079 A67 1.85863 0.00000 0.00001 0.00001 0.00002 1.85865 A68 1.85570 0.00000 -0.00003 0.00004 0.00002 1.85572 A69 1.85912 0.00000 -0.00002 0.00002 0.00001 1.85913 D1 -1.60240 0.00000 -0.00087 -0.00016 -0.00103 -1.60343 D2 1.52234 0.00000 -0.00089 -0.00005 -0.00093 1.52141 D3 2.78174 -0.00001 -0.00101 -0.00009 -0.00110 2.78064 D4 -0.37670 -0.00001 -0.00102 0.00002 -0.00100 -0.37771 D5 0.51507 -0.00001 -0.00094 -0.00011 -0.00105 0.51402 D6 -2.64337 -0.00001 -0.00095 0.00000 -0.00095 -2.64433 D7 -2.78627 -0.00000 -0.00036 0.00000 -0.00036 -2.78663 D8 0.44297 -0.00000 -0.00043 0.00001 -0.00042 0.44255 D9 -0.86853 -0.00000 -0.00020 -0.00011 -0.00031 -0.86884 D10 2.36071 -0.00000 -0.00026 -0.00010 -0.00036 2.36034 D11 1.40395 0.00000 -0.00019 -0.00019 -0.00039 1.40356 D12 -1.65000 0.00000 -0.00026 -0.00018 -0.00044 -1.65044 D13 1.43764 -0.00000 -0.00050 -0.00010 -0.00060 1.43704 D14 -1.70694 -0.00000 -0.00082 -0.00017 -0.00099 -1.70792 D15 -0.55287 -0.00000 -0.00046 -0.00010 -0.00056 -0.55344 D16 2.58574 -0.00001 -0.00078 -0.00017 -0.00095 2.58479 D17 -2.71415 -0.00001 -0.00057 0.00003 -0.00054 -2.71469 D18 0.42446 -0.00001 -0.00089 -0.00004 -0.00093 0.42353 D19 -2.97472 -0.00000 -0.00013 -0.00012 -0.00025 -2.97496 D20 0.61816 0.00000 0.00031 -0.00001 0.00030 0.61845 D21 -0.87217 -0.00001 -0.00031 0.00001 -0.00030 -0.87247 D22 2.72070 -0.00001 0.00013 0.00011 0.00024 2.72095 D23 1.21668 0.00001 -0.00017 -0.00012 -0.00029 1.21639 D24 -1.47363 0.00001 0.00026 -0.00001 0.00025 -1.47338 D25 3.13283 0.00000 0.00014 -0.00002 0.00012 3.13296 D26 -0.01128 0.00000 0.00026 -0.00005 0.00021 -0.01107 D27 0.00756 0.00000 0.00015 -0.00012 0.00003 0.00759 D28 -3.13655 0.00000 0.00027 -0.00016 0.00012 -3.13643 D29 -3.12384 -0.00000 -0.00009 0.00001 -0.00008 -3.12391 D30 0.02881 -0.00000 -0.00010 -0.00007 -0.00016 0.02865 D31 0.00094 -0.00000 -0.00010 0.00012 0.00002 0.00096 D32 -3.12959 -0.00000 -0.00011 0.00005 -0.00007 -3.12966 D33 -0.01128 -0.00000 -0.00007 0.00004 -0.00003 -0.01131 D34 3.13465 -0.00000 -0.00003 0.00002 -0.00001 3.13464 D35 3.13286 -0.00000 -0.00019 0.00008 -0.00012 3.13275 D36 -0.00439 -0.00000 -0.00015 0.00005 -0.00010 -0.00450 D37 0.00636 -0.00000 -0.00006 0.00004 -0.00002 0.00634 D38 -3.13652 -0.00000 -0.00002 -0.00002 -0.00004 -3.13657 D39 -3.13959 -0.00000 -0.00010 0.00006 -0.00004 -3.13963 D40 0.00071 -0.00000 -0.00006 0.00000 -0.00006 0.00065 D41 0.00213 0.00000 0.00011 -0.00004 0.00007 0.00220 D42 3.13709 0.00000 0.00009 -0.00002 0.00007 3.13716 D43 -3.13817 0.00000 0.00007 0.00002 0.00009 -3.13808 D44 -0.00321 0.00000 0.00005 0.00004 0.00009 -0.00312 D45 -0.00579 -0.00000 -0.00003 -0.00004 -0.00007 -0.00586 D46 3.12488 0.00000 -0.00002 0.00003 0.00002 3.12490 D47 -3.14078 0.00000 -0.00001 -0.00006 -0.00007 -3.14085 D48 -0.01011 0.00000 0.00001 0.00002 0.00002 -0.01009 D49 -3.04714 0.00000 -0.00007 0.00006 -0.00001 -3.04715 D50 0.10195 -0.00000 -0.00020 0.00009 -0.00011 0.10185 D51 0.00808 -0.00000 -0.00001 0.00005 0.00005 0.00813 D52 -3.12601 -0.00000 -0.00014 0.00009 -0.00006 -3.12607 D53 3.06056 0.00000 0.00006 -0.00007 -0.00001 3.06055 D54 -0.08267 0.00000 0.00011 -0.00010 0.00001 -0.08266 D55 0.00533 -0.00000 -0.00002 -0.00006 -0.00008 0.00525 D56 -3.13790 -0.00000 0.00004 -0.00009 -0.00006 -3.13796 D57 -0.01405 0.00000 -0.00000 -0.00000 -0.00001 -0.01406 D58 3.13300 -0.00000 -0.00003 0.00001 -0.00002 3.13298 D59 3.12012 0.00000 0.00013 -0.00004 0.00009 3.12021 D60 -0.01601 0.00000 0.00011 -0.00002 0.00008 -0.01593 D61 0.00653 -0.00000 0.00005 -0.00005 -0.00000 0.00653 D62 -3.13267 -0.00000 -0.00001 0.00001 -0.00000 -3.13267 D63 -3.14055 0.00000 0.00007 -0.00006 0.00001 -3.14054 D64 0.00344 0.00000 0.00001 -0.00000 0.00001 0.00345 D65 0.00683 -0.00000 -0.00007 0.00004 -0.00003 0.00680 D66 -3.13605 0.00000 -0.00009 0.00008 -0.00001 -3.13606 D67 -3.13716 -0.00000 -0.00002 -0.00001 -0.00003 -3.13719 D68 0.00315 0.00000 -0.00004 0.00003 -0.00001 0.00314 D69 -0.01281 0.00000 0.00006 0.00001 0.00007 -0.01274 D70 3.13040 0.00000 0.00001 0.00004 0.00005 3.13045 D71 3.13006 0.00000 0.00008 -0.00003 0.00005 3.13011 D72 -0.00991 0.00000 0.00002 0.00001 0.00003 -0.00988 D73 -3.13610 -0.00000 -0.00029 -0.00012 -0.00041 -3.13651 D74 0.00833 -0.00000 -0.00027 -0.00011 -0.00038 0.00796 D75 0.00854 -0.00000 0.00003 -0.00005 -0.00002 0.00852 D76 -3.13022 -0.00000 0.00005 -0.00004 0.00002 -3.13020 D77 3.13322 0.00000 0.00030 0.00007 0.00037 3.13359 D78 -0.01601 0.00000 0.00026 0.00013 0.00038 -0.01562 D79 -0.01118 0.00000 0.00000 0.00001 0.00001 -0.01117 D80 3.12278 0.00000 -0.00004 0.00006 0.00002 3.12280 D81 -0.00191 0.00000 -0.00002 0.00001 -0.00002 -0.00193 D82 -3.14137 0.00000 0.00002 0.00005 0.00007 -3.14130 D83 3.13688 0.00000 -0.00005 -0.00000 -0.00005 3.13682 D84 -0.00258 0.00000 -0.00000 0.00004 0.00003 -0.00255 D85 -0.00225 0.00000 -0.00001 0.00007 0.00006 -0.00220 D86 -3.13763 0.00000 0.00004 0.00002 0.00006 -3.13757 D87 3.13720 -0.00000 -0.00006 0.00003 -0.00003 3.13717 D88 0.00183 -0.00000 -0.00001 -0.00002 -0.00003 0.00180 D89 -0.00034 -0.00000 0.00005 -0.00011 -0.00006 -0.00041 D90 -3.13519 -0.00000 0.00004 -0.00008 -0.00004 -3.13523 D91 3.13502 -0.00000 -0.00001 -0.00006 -0.00007 3.13496 D92 0.00018 -0.00000 -0.00002 -0.00003 -0.00005 0.00013 D93 0.00717 0.00000 -0.00004 0.00007 0.00003 0.00720 D94 -3.12672 0.00000 0.00000 0.00002 0.00002 -3.12670 D95 -3.14116 -0.00000 -0.00003 0.00004 0.00001 -3.14115 D96 0.00814 0.00000 0.00002 -0.00002 -0.00000 0.00814 D97 2.75569 0.00000 0.00104 0.00004 0.00108 2.75677 D98 -1.42649 0.00000 0.00107 -0.00000 0.00107 -1.42543 D99 0.69547 0.00000 0.00109 0.00002 0.00111 0.69658 D100 -0.85300 0.00000 0.00054 -0.00004 0.00050 -0.85250 D101 1.24800 -0.00000 0.00057 -0.00009 0.00048 1.24848 D102 -2.91322 0.00000 0.00059 -0.00007 0.00052 -2.91270 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004533 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-1.010406D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.038948 -0.159770 0.014590 2 6 0 -0.112403 -0.050721 1.837779 3 6 0 0.998651 -0.352847 2.632886 4 6 0 0.918517 -0.269521 4.018831 5 6 0 -0.267121 0.129291 4.628894 6 6 0 -1.375270 0.437275 3.845928 7 6 0 -1.300546 0.344865 2.459869 8 1 0 -2.177093 0.573350 1.868909 9 1 0 -2.303341 0.744590 4.312941 10 1 0 -0.327686 0.198556 5.708544 11 1 0 1.785513 -0.512891 4.621441 12 1 0 1.921749 -0.654762 2.156019 13 6 0 0.527989 1.476400 -0.660190 14 6 0 0.305037 1.783118 -2.006121 15 6 0 0.775257 2.977084 -2.545638 16 6 0 1.458420 3.884902 -1.743001 17 6 0 1.677016 3.591338 -0.399552 18 6 0 1.221426 2.391658 0.136355 19 1 0 1.407288 2.171363 1.180210 20 1 0 2.203873 4.296074 0.232691 21 1 0 1.817103 4.817875 -2.161150 22 1 0 0.602229 3.198152 -3.592155 23 1 0 -0.242366 1.096006 -2.639536 24 6 0 -1.726229 -0.324514 -0.575510 25 6 0 -2.604271 0.749379 -0.754652 26 6 0 -3.906914 0.531696 -1.193199 27 6 0 -4.347423 -0.762279 -1.460384 28 6 0 -3.480047 -1.837180 -1.290003 29 6 0 -2.176811 -1.615988 -0.854228 30 1 0 -1.494237 -2.450832 -0.733801 31 1 0 -3.815406 -2.845661 -1.501993 32 1 0 -5.360821 -0.930221 -1.805401 33 1 0 -4.577522 1.372330 -1.328358 34 1 0 -2.275728 1.762396 -0.555463 35 6 0 1.188450 -1.334341 -0.361109 36 6 0 1.733262 -1.559972 -1.754384 37 1 0 2.703402 -2.065268 -1.704990 38 1 0 1.095021 -2.172352 -2.409181 39 1 0 1.904533 -0.615998 -2.281095 40 1 0 1.188271 -2.179330 0.320749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832708 0.000000 3 C 2.795315 1.399256 0.000000 4 C 4.101175 2.422324 1.390758 0.000000 5 C 4.633470 2.801190 2.412195 1.391749 0.000000 6 C 4.127424 2.421907 2.780516 2.406432 1.391361 7 C 2.833424 1.398273 2.408951 2.780660 2.412283 8 H 2.981075 2.157169 3.395122 3.862045 3.385661 9 H 4.977953 3.399876 3.863950 3.390471 2.150491 10 H 5.716987 3.884753 3.394539 2.151104 1.083564 11 H 4.939460 3.400656 2.144555 1.083536 2.150758 12 H 2.894076 2.145674 1.081972 2.150570 3.394260 13 C 1.836176 2.997006 3.796316 5.009390 5.515552 14 C 2.815829 4.279345 5.154012 6.394508 6.861919 15 C 4.115432 5.400916 6.160801 7.324836 7.789121 16 C 4.632860 5.547846 6.108870 7.123863 7.594942 17 C 4.114073 4.633818 5.021201 5.916390 6.407083 18 C 2.814759 3.261773 3.716801 4.716699 5.245664 19 H 2.943672 2.771193 2.940899 3.775524 4.343630 20 H 4.958732 5.180354 5.368982 6.068909 6.541751 21 H 5.715998 6.589207 7.098522 8.054888 8.510670 22 H 4.959994 6.367893 7.177596 8.369702 8.818125 23 H 2.949660 4.623659 5.606936 6.895372 7.332478 24 C 1.868478 2.916053 4.209464 5.301479 5.424091 25 C 2.899119 3.683784 5.066692 6.019496 5.901640 26 C 4.184102 4.891253 6.283782 7.147866 6.877994 27 C 4.666778 5.414758 6.745592 7.615428 7.383975 28 C 4.110838 4.931074 6.136044 7.070264 7.015928 29 C 2.790162 3.736141 4.882525 5.927962 6.062800 30 H 2.856521 3.779290 4.685149 5.759081 6.076295 31 H 4.936606 5.716468 6.818100 7.715311 7.682997 32 H 5.750084 6.449200 7.776544 8.590011 8.274570 33 H 5.046051 5.655686 7.054176 7.841846 7.457450 34 H 3.062256 3.700673 5.036009 5.937681 5.794748 35 C 1.685859 2.859198 3.156479 4.515593 5.400096 36 C 2.821441 4.311375 4.609223 5.971522 6.899375 37 H 3.699620 4.953622 4.965453 6.258806 7.331997 38 H 3.322715 4.898557 5.361186 6.706061 7.529109 39 H 2.993112 4.620898 5.003707 6.386027 7.281448 40 H 2.343778 2.919608 2.952621 4.170845 5.099805 6 7 8 9 10 6 C 0.000000 7 C 1.391145 0.000000 8 H 2.137765 1.081561 0.000000 9 H 1.083449 2.144588 2.453274 0.000000 10 H 2.150292 3.394371 4.278267 2.479733 0.000000 11 H 3.390396 3.864182 4.945564 4.288958 2.480637 12 H 3.862469 3.387442 4.288496 4.945896 4.290518 13 C 5.000727 3.789284 3.811733 5.769230 6.551781 14 C 6.235479 4.958985 4.758190 6.914675 7.901091 15 C 7.206075 6.024337 5.829455 7.842316 8.778852 16 C 7.152066 6.148810 6.101575 7.790176 8.503225 17 C 6.106444 5.251833 5.395214 6.793734 7.269019 18 C 4.931873 3.993547 4.225863 5.707950 6.185365 19 H 4.225605 3.507988 3.984437 5.061468 5.235256 20 H 6.384049 5.731782 5.977353 7.041056 7.292696 21 H 8.091099 7.147123 7.085970 8.688128 9.373917 22 H 8.176676 6.956205 6.666142 8.772278 9.816584 23 H 6.616543 5.261928 4.933803 7.260031 8.396615 24 C 4.500290 3.137324 2.642844 5.037162 6.459015 25 C 4.772126 3.492345 2.663933 5.076523 6.874529 26 C 5.640119 4.491433 3.517176 5.738846 7.781768 27 C 6.199160 5.087005 4.192664 6.307156 8.274964 28 C 5.998419 4.855213 4.181755 6.280379 7.941113 29 C 5.191322 3.949180 3.494092 5.682251 7.055623 30 H 5.415648 4.248879 4.047972 6.027851 7.062855 31 H 6.732919 5.674534 5.073134 6.999264 8.568740 32 H 7.049268 6.025297 5.088950 7.041824 9.114053 33 H 6.156458 5.113210 4.077125 6.114753 8.304025 34 H 4.683910 3.471686 2.702063 4.973737 6.743757 35 C 5.235499 4.119800 4.465327 6.193651 6.441206 36 C 6.709356 5.531032 5.741967 7.643141 7.939472 37 H 7.328777 6.259903 6.599568 8.317348 8.323033 38 H 7.213797 5.981870 6.045466 8.077397 8.575708 39 H 7.029004 5.802803 5.941107 7.939693 8.335505 40 H 5.083823 4.140242 4.615162 6.056259 6.081185 11 12 13 14 15 11 H 0.000000 12 H 2.473256 0.000000 13 C 5.782237 3.796768 0.000000 14 C 7.168546 5.087281 1.398326 0.000000 15 C 8.035395 6.050648 2.422419 1.392028 0.000000 16 C 7.742977 6.002132 2.799833 2.411849 1.391068 17 C 6.485896 4.961876 2.420983 2.780837 2.407522 18 C 5.373137 3.721583 1.397511 2.408380 2.781165 19 H 4.380679 3.033786 2.154811 3.393876 3.864013 20 H 6.523979 5.318794 3.399469 3.864299 3.391134 21 H 8.626796 6.971274 3.883317 3.394131 2.149833 22 H 9.090389 7.044685 3.400936 2.146194 1.083516 23 H 7.708608 5.544901 2.157767 1.083045 2.140754 24 C 6.275040 4.569252 2.886514 3.258037 4.586872 25 C 7.054495 5.561337 3.216914 3.331496 4.426230 26 C 8.203958 6.826292 4.565625 4.468493 5.452682 27 C 8.640816 7.238263 5.424172 5.331253 6.434475 28 C 8.026521 6.515564 5.238399 5.286421 6.546860 29 C 6.848342 5.175301 4.112962 4.363525 5.715933 30 H 6.571986 4.821400 4.417915 4.773104 6.155943 31 H 8.620241 7.148149 6.184976 6.217540 7.487841 32 H 9.620216 8.294851 6.463855 6.285256 7.312075 33 H 8.913046 7.647909 5.150099 4.946463 5.719201 34 H 6.962109 5.551001 2.820212 2.960606 3.839893 35 C 5.084985 2.708411 2.902744 3.633874 4.850906 36 C 6.461443 4.018231 3.445213 3.644098 4.704119 37 H 6.578459 4.184244 4.285725 4.544548 5.463493 38 H 7.256737 4.881353 4.085815 4.053674 5.161159 39 H 6.904332 4.437317 2.983343 2.896508 3.775644 40 H 4.650771 2.496100 3.842209 4.679254 5.913997 16 17 18 19 20 16 C 0.000000 17 C 1.392415 0.000000 18 C 2.412036 1.390680 0.000000 19 H 3.388804 2.141199 1.082917 0.000000 20 H 2.151307 1.083495 2.145060 2.459012 0.000000 21 H 1.083486 2.151103 3.394096 4.282133 2.480391 22 H 2.150363 3.391530 3.864664 4.947513 4.289539 23 H 3.387386 3.863708 3.395139 4.297465 4.947141 24 C 5.405942 5.191045 4.070997 4.373887 6.119537 25 C 5.226260 5.150946 4.257573 4.675289 6.055753 26 C 6.350832 6.416507 5.614894 6.046678 7.317474 27 C 7.442041 7.508210 6.596134 6.978230 8.448250 28 C 7.572046 7.540359 6.482393 6.786487 8.499550 29 C 6.653165 6.494225 5.347008 5.597207 7.438028 30 H 7.062449 6.832013 5.619761 5.783336 7.754410 31 H 8.554052 8.533291 7.448717 7.722776 9.499750 32 H 8.348134 8.482456 7.624387 8.021284 9.417674 33 H 6.551148 6.701189 6.067307 6.538296 7.548011 34 H 4.456359 4.358157 3.620038 4.091995 5.206491 35 C 5.405831 4.950000 3.759206 3.835820 5.751979 36 C 5.451817 5.326793 4.410470 4.758251 6.201872 37 H 6.079140 5.895323 5.044898 5.287091 6.668644 38 H 6.104603 6.131676 5.227420 5.643500 7.074573 39 H 4.554850 4.614504 3.918762 4.471830 5.526045 40 H 6.411470 5.835951 4.574826 4.440177 6.555156 21 22 23 24 25 21 H 0.000000 22 H 2.479354 0.000000 23 H 4.280487 2.457609 0.000000 24 C 6.443106 5.189513 2.912032 0.000000 25 C 6.170854 4.932500 3.041633 1.398676 0.000000 26 C 7.216136 5.761714 3.979855 2.422812 1.391613 27 C 8.344493 6.687938 4.657802 2.800946 2.412830 28 C 8.550348 6.878913 4.572461 2.423744 2.782781 29 C 7.684659 6.196390 3.779459 1.395927 2.405742 30 H 8.113963 6.669062 4.216523 2.144785 3.387323 31 H 9.533595 7.772513 5.440346 3.402824 3.866482 32 H 9.202704 7.469533 5.567761 3.884555 3.394657 33 H 7.311399 5.940390 4.537524 3.402342 2.147307 34 H 5.354012 4.423294 2.986971 2.158135 1.083430 35 C 6.440894 5.597036 3.625610 3.092099 4.345284 36 C 6.391355 5.224594 3.426487 3.858001 5.014654 37 H 6.954945 5.973266 4.420925 4.891583 6.082497 38 H 7.031799 5.521285 3.538903 3.838789 4.995872 39 H 5.435900 4.238232 2.769226 4.021992 4.952130 40 H 7.450914 6.676194 4.640887 3.569024 4.910926 26 27 28 29 30 26 C 0.000000 27 C 1.392770 0.000000 28 C 2.408975 1.391684 0.000000 29 C 2.778615 2.409938 1.391851 0.000000 30 H 3.863616 3.394084 2.151597 1.085069 0.000000 31 H 3.392679 2.150641 1.083716 2.148648 2.476658 32 H 2.150777 1.083612 2.150702 3.393070 4.290810 33 H 1.083812 2.151030 3.392179 3.862415 4.947394 34 H 2.140583 3.388921 3.866120 3.393011 4.288802 35 C 5.489736 5.672879 4.786497 3.412840 2.929550 36 C 6.041654 6.139827 5.241286 4.012741 3.500281 37 H 7.120564 7.174382 6.201554 4.974146 4.325742 38 H 5.814623 5.701642 4.721879 3.665011 3.096563 39 H 6.022760 6.307291 5.609568 4.437713 4.160814 40 H 5.966792 5.985347 4.950230 3.608559 2.895106 31 32 33 34 35 31 H 0.000000 32 H 2.479773 0.000000 33 H 4.289804 2.478481 0.000000 34 H 4.949820 4.281393 2.459222 0.000000 35 C 5.350166 6.718798 6.442676 4.650601 0.000000 36 C 5.701264 7.122162 6.971792 5.342990 1.512925 37 H 6.568492 8.144330 8.060446 6.384682 2.152986 38 H 5.038713 6.601919 6.775743 5.502768 2.214856 39 H 6.188385 7.287688 6.846765 5.109711 2.171437 40 H 5.366858 6.997956 6.969807 5.320173 1.085788 36 37 38 39 40 36 C 0.000000 37 H 1.094960 0.000000 38 H 1.100509 1.759046 0.000000 39 H 1.094461 1.752276 1.758964 0.000000 40 H 2.233113 2.532242 2.731530 3.118754 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 -0.051436 0.061075 0.762231 2 6 0 -1.773271 0.061143 0.134455 3 6 0 -2.739377 0.827655 0.795525 4 6 0 -4.052231 0.856608 0.337503 5 6 0 -4.415221 0.131879 -0.793855 6 6 0 -3.459881 -0.628494 -1.460970 7 6 0 -2.148329 -0.667072 -0.998771 8 1 0 -1.423500 -1.276194 -1.521616 9 1 0 -3.734928 -1.198914 -2.340078 10 1 0 -5.437171 0.158443 -1.153053 11 1 0 -4.790569 1.449797 0.863844 12 1 0 -2.453006 1.396738 1.670053 13 6 0 0.912330 1.372739 -0.087613 14 6 0 2.309303 1.318911 -0.117344 15 6 0 3.045015 2.367492 -0.662272 16 6 0 2.393192 3.473291 -1.198375 17 6 0 1.002082 3.530964 -1.180852 18 6 0 0.266881 2.491006 -0.622318 19 1 0 -0.814111 2.553409 -0.605906 20 1 0 0.487618 4.386848 -1.601269 21 1 0 2.965776 4.285595 -1.629943 22 1 0 4.127267 2.315971 -0.671446 23 1 0 2.831247 0.456179 0.277948 24 6 0 0.687336 -1.501574 0.052615 25 6 0 1.203895 -1.615663 -1.242160 26 6 0 1.730459 -2.823773 -1.689138 27 6 0 1.749297 -3.932483 -0.846395 28 6 0 1.242224 -3.828020 0.445405 29 6 0 0.719062 -2.617516 0.890637 30 1 0 0.335716 -2.529478 1.901908 31 1 0 1.259614 -4.685708 1.107605 32 1 0 2.162977 -4.871668 -1.194269 33 1 0 2.127971 -2.899191 -2.694595 34 1 0 1.200701 -0.761417 -1.908550 35 6 0 -0.085328 0.321618 2.427491 36 6 0 1.148704 0.592578 3.259770 37 1 0 0.874761 1.102170 4.189398 38 1 0 1.718672 -0.302799 3.550556 39 1 0 1.850544 1.253663 2.741859 40 1 0 -0.934885 -0.137315 2.924049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2968358 0.2867249 0.2002492 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 1713.4193889001 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.00D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.46D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000104 -0.000052 -0.001388 Ang= -0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26766507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1845 313. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1962 807. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1115.11736390 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000003388 0.000005980 0.000001581 2 6 0.000005542 -0.000007593 0.000002157 3 6 -0.000000846 0.000003269 -0.000001737 4 6 -0.000000080 -0.000000001 -0.000001950 5 6 -0.000001986 0.000000391 -0.000000082 6 6 0.000000048 0.000001208 0.000002678 7 6 0.000001291 0.000006323 0.000000033 8 1 -0.000000560 -0.000000616 0.000002005 9 1 0.000000662 -0.000000405 0.000000087 10 1 0.000001008 0.000001245 -0.000000009 11 1 0.000000434 0.000000875 -0.000000491 12 1 0.000001281 -0.000000276 -0.000000887 13 6 0.000001862 -0.000001126 0.000002571 14 6 0.000002742 0.000000942 -0.000003068 15 6 -0.000004477 -0.000002091 0.000001930 16 6 0.000000077 -0.000002197 -0.000000213 17 6 -0.000002256 0.000002051 -0.000002537 18 6 0.000001497 0.000000320 0.000000830 19 1 -0.000000429 0.000000165 -0.000000229 20 1 -0.000000584 0.000000219 -0.000000306 21 1 -0.000000428 -0.000000246 -0.000001168 22 1 -0.000001380 -0.000000657 -0.000000865 23 1 -0.000002808 -0.000001649 -0.000001522 24 6 -0.000001173 -0.000005063 -0.000001423 25 6 0.000003164 0.000001962 -0.000003058 26 6 0.000000843 0.000000610 0.000001160 27 6 0.000000326 -0.000001944 0.000001964 28 6 -0.000003121 -0.000000407 -0.000000388 29 6 0.000002192 0.000004330 0.000002308 30 1 -0.000000186 -0.000001554 -0.000000290 31 1 0.000000389 -0.000000448 0.000001377 32 1 0.000000054 -0.000000890 0.000000153 33 1 -0.000000626 -0.000000784 0.000000953 34 1 -0.000000882 -0.000006360 -0.000004286 35 6 -0.000001298 0.000005587 0.000000766 36 6 0.000001964 -0.000000958 -0.000002641 37 1 -0.000000527 0.000000826 0.000001552 38 1 -0.000000065 0.000001151 0.000002259 39 1 0.000000409 -0.000001164 0.000000948 40 1 0.000001317 -0.000001023 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007593 RMS 0.000002151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007296 RMS 0.000001986 Search for a local minimum. Step number 25 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 15 16 17 18 19 20 21 22 23 24 25 DE= 5.13D-07 DEPred=-1.01D-08 R=-5.07D+01 Trust test=-5.07D+01 RLast= 4.06D-03 DXMaxT set to 1.07D-01 ITU= -1 -1 1 0 1 -1 1 -1 1 1 1 -1 1 -1 1 0 1 1 -1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00130 0.00181 0.00340 0.00462 0.00725 Eigenvalues --- 0.00881 0.01594 0.01684 0.01828 0.02092 Eigenvalues --- 0.02144 0.02162 0.02173 0.02186 0.02193 Eigenvalues --- 0.02203 0.02206 0.02210 0.02214 0.02222 Eigenvalues --- 0.02223 0.02232 0.02233 0.02241 0.02275 Eigenvalues --- 0.02320 0.02327 0.02370 0.02376 0.02391 Eigenvalues --- 0.02403 0.02420 0.02523 0.06278 0.06481 Eigenvalues --- 0.06846 0.06993 0.07990 0.13230 0.14357 Eigenvalues --- 0.15771 0.15926 0.15985 0.15987 0.15991 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16009 0.16019 0.16023 0.16024 0.16036 Eigenvalues --- 0.16132 0.16291 0.16464 0.17171 0.19802 Eigenvalues --- 0.21976 0.21999 0.22005 0.22011 0.22036 Eigenvalues --- 0.22120 0.22932 0.23561 0.23713 0.24006 Eigenvalues --- 0.24628 0.25256 0.25439 0.26226 0.27128 Eigenvalues --- 0.30367 0.33187 0.34738 0.34922 0.35240 Eigenvalues --- 0.35566 0.35638 0.35642 0.35645 0.35669 Eigenvalues --- 0.35674 0.35674 0.35686 0.35750 0.35782 Eigenvalues --- 0.35784 0.35813 0.35819 0.35962 0.36367 Eigenvalues --- 0.38632 0.42292 0.42388 0.42580 0.42636 Eigenvalues --- 0.43837 0.44747 0.46064 0.46100 0.46466 Eigenvalues --- 0.46573 0.47132 0.47390 0.47567 0.47773 Eigenvalues --- 0.48053 0.49202 0.49515 0.54095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.08104282D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065810 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46332 0.00000 0.00000 0.00002 0.00002 3.46333 R2 3.46987 -0.00000 0.00000 -0.00004 -0.00004 3.46983 R3 3.53091 0.00000 0.00000 0.00002 0.00002 3.53093 R4 3.18581 -0.00000 0.00000 -0.00000 -0.00000 3.18581 R5 2.64421 -0.00000 0.00000 -0.00002 -0.00002 2.64419 R6 2.64235 0.00000 0.00000 0.00001 0.00001 2.64236 R7 2.62815 -0.00000 0.00000 0.00000 0.00000 2.62815 R8 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 R9 2.63002 0.00000 0.00000 0.00000 0.00000 2.63002 R10 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R11 2.62929 -0.00000 0.00000 0.00000 0.00000 2.62929 R12 2.04764 -0.00000 0.00000 -0.00000 -0.00000 2.04764 R13 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R14 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R15 2.04385 -0.00000 0.00000 0.00000 0.00000 2.04386 R16 2.64245 0.00000 0.00000 -0.00000 -0.00000 2.64245 R17 2.64091 0.00000 0.00000 0.00000 0.00000 2.64092 R18 2.63055 -0.00000 0.00000 -0.00001 -0.00001 2.63055 R19 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R20 2.62874 0.00000 0.00000 -0.00000 -0.00000 2.62874 R21 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R22 2.63128 -0.00000 0.00000 0.00000 0.00000 2.63129 R23 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R24 2.62800 0.00000 0.00000 -0.00000 -0.00000 2.62800 R25 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R26 2.04642 0.00000 0.00000 0.00000 0.00000 2.04642 R27 2.64311 -0.00000 0.00000 -0.00001 -0.00001 2.64311 R28 2.63792 -0.00000 0.00000 0.00001 0.00001 2.63792 R29 2.62977 -0.00000 0.00000 0.00000 0.00000 2.62977 R30 2.04739 -0.00001 0.00000 -0.00002 -0.00002 2.04737 R31 2.63195 -0.00000 0.00000 -0.00001 -0.00001 2.63194 R32 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R33 2.62990 -0.00000 0.00000 0.00000 0.00000 2.62990 R34 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R35 2.63022 0.00000 0.00000 -0.00000 -0.00000 2.63022 R36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R37 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R38 2.85901 -0.00000 0.00000 0.00001 0.00001 2.85902 R39 2.05184 0.00000 0.00000 0.00001 0.00001 2.05185 R40 2.06917 -0.00000 0.00000 0.00000 0.00000 2.06917 R41 2.07966 -0.00000 0.00000 -0.00001 -0.00001 2.07965 R42 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06823 A1 1.91193 0.00000 0.00000 -0.00002 -0.00002 1.91191 A2 1.81461 0.00001 0.00000 -0.00000 -0.00000 1.81461 A3 1.89596 -0.00001 0.00000 0.00001 0.00001 1.89597 A4 1.78658 -0.00000 0.00000 0.00006 0.00006 1.78664 A5 1.93621 0.00000 0.00000 -0.00003 -0.00003 1.93617 A6 2.10871 0.00000 0.00000 -0.00001 -0.00001 2.10869 A7 2.07929 -0.00001 0.00000 0.00001 0.00001 2.07930 A8 2.12892 0.00001 0.00000 -0.00001 -0.00001 2.12891 A9 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A10 2.10317 0.00000 0.00000 -0.00000 -0.00000 2.10317 A11 2.07973 -0.00000 0.00000 -0.00000 -0.00000 2.07972 A12 2.10028 0.00000 0.00000 0.00001 0.00001 2.10029 A13 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A14 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A15 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09698 A16 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A17 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A18 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A19 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09808 A20 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A21 2.08785 0.00000 0.00000 0.00001 0.00001 2.08785 A22 2.10332 -0.00000 0.00000 0.00000 0.00000 2.10332 A23 2.10056 0.00000 0.00000 0.00001 0.00001 2.10057 A24 2.07926 -0.00000 0.00000 -0.00001 -0.00001 2.07924 A25 2.10216 -0.00001 0.00000 0.00003 0.00003 2.10219 A26 2.10166 0.00000 0.00000 -0.00004 -0.00004 2.10162 A27 2.07610 0.00000 0.00000 0.00001 0.00001 2.07612 A28 2.10288 -0.00000 0.00000 -0.00001 -0.00001 2.10288 A29 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A30 2.08084 0.00000 0.00000 0.00001 0.00001 2.08085 A31 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A32 2.08909 -0.00000 0.00000 -0.00000 -0.00000 2.08909 A33 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A34 2.09003 0.00000 0.00000 0.00001 0.00001 2.09004 A35 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A36 2.09662 -0.00000 0.00000 -0.00001 -0.00001 2.09662 A37 2.09699 -0.00000 0.00000 -0.00000 -0.00000 2.09699 A38 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A39 2.08924 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A40 2.10352 -0.00000 0.00000 -0.00001 -0.00001 2.10351 A41 2.09595 0.00000 0.00000 -0.00000 -0.00000 2.09595 A42 2.08371 0.00000 0.00000 0.00001 0.00001 2.08372 A43 2.17222 -0.00001 0.00000 0.00002 0.00002 2.17224 A44 2.03708 0.00001 0.00000 -0.00000 -0.00000 2.03707 A45 2.07389 -0.00000 0.00000 -0.00002 -0.00002 2.07387 A46 2.10353 0.00000 0.00000 0.00002 0.00002 2.10355 A47 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A48 2.08065 -0.00000 0.00000 -0.00001 -0.00001 2.08064 A49 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A50 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A51 2.09553 0.00000 0.00000 0.00000 0.00000 2.09554 A52 2.09091 -0.00000 0.00000 -0.00001 -0.00001 2.09090 A53 2.09539 0.00000 0.00000 0.00000 0.00000 2.09539 A54 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A55 2.09343 0.00000 0.00000 0.00001 0.00001 2.09343 A56 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A57 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A58 2.10804 -0.00000 0.00000 0.00001 0.00001 2.10805 A59 2.07900 0.00000 0.00000 0.00001 0.00001 2.07902 A60 2.09611 -0.00000 0.00000 -0.00002 -0.00002 2.09609 A61 2.15876 0.00000 0.00000 -0.00000 -0.00000 2.15876 A62 1.98465 -0.00000 0.00000 0.00002 0.00002 1.98468 A63 2.05140 -0.00000 0.00000 -0.00003 -0.00003 2.05138 A64 1.92446 -0.00000 0.00000 -0.00001 -0.00001 1.92445 A65 2.00654 -0.00000 0.00000 -0.00002 -0.00002 2.00652 A66 1.95079 0.00000 0.00000 -0.00000 -0.00000 1.95079 A67 1.85865 0.00000 0.00000 0.00001 0.00001 1.85866 A68 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A69 1.85913 0.00000 0.00000 0.00002 0.00002 1.85914 D1 -1.60343 -0.00000 0.00000 -0.00082 -0.00082 -1.60425 D2 1.52141 -0.00000 0.00000 -0.00089 -0.00089 1.52051 D3 2.78064 -0.00000 0.00000 -0.00088 -0.00088 2.77976 D4 -0.37771 -0.00000 0.00000 -0.00095 -0.00095 -0.37866 D5 0.51402 -0.00000 0.00000 -0.00087 -0.00087 0.51315 D6 -2.64433 -0.00000 0.00000 -0.00094 -0.00094 -2.64527 D7 -2.78663 -0.00000 0.00000 0.00017 0.00017 -2.78645 D8 0.44255 -0.00000 0.00000 0.00017 0.00017 0.44272 D9 -0.86884 0.00000 0.00000 0.00019 0.00019 -0.86865 D10 2.36034 0.00000 0.00000 0.00018 0.00018 2.36052 D11 1.40356 0.00000 0.00000 0.00020 0.00020 1.40376 D12 -1.65044 0.00000 0.00000 0.00019 0.00019 -1.65025 D13 1.43704 0.00001 0.00000 0.00053 0.00053 1.43757 D14 -1.70792 0.00001 0.00000 0.00047 0.00047 -1.70745 D15 -0.55344 0.00000 0.00000 0.00053 0.00053 -0.55291 D16 2.58479 0.00000 0.00000 0.00047 0.00047 2.58526 D17 -2.71469 0.00000 0.00000 0.00053 0.00053 -2.71416 D18 0.42353 0.00000 0.00000 0.00048 0.00048 0.42401 D19 -2.97496 0.00000 0.00000 0.00023 0.00023 -2.97473 D20 0.61845 0.00000 0.00000 0.00025 0.00025 0.61871 D21 -0.87247 0.00000 0.00000 0.00020 0.00020 -0.87227 D22 2.72095 0.00000 0.00000 0.00022 0.00022 2.72116 D23 1.21639 -0.00000 0.00000 0.00024 0.00024 1.21663 D24 -1.47338 -0.00000 0.00000 0.00026 0.00026 -1.47312 D25 3.13296 0.00000 0.00000 0.00001 0.00001 3.13296 D26 -0.01107 -0.00000 0.00000 -0.00001 -0.00001 -0.01108 D27 0.00759 0.00000 0.00000 0.00008 0.00008 0.00767 D28 -3.13643 0.00000 0.00000 0.00007 0.00007 -3.13637 D29 -3.12391 -0.00000 0.00000 0.00003 0.00003 -3.12389 D30 0.02865 0.00000 0.00000 0.00008 0.00008 0.02873 D31 0.00096 -0.00000 0.00000 -0.00004 -0.00004 0.00092 D32 -3.12966 0.00000 0.00000 0.00001 0.00001 -3.12965 D33 -0.01131 -0.00000 0.00000 -0.00006 -0.00006 -0.01136 D34 3.13464 -0.00000 0.00000 -0.00006 -0.00006 3.13458 D35 3.13275 0.00000 0.00000 -0.00004 -0.00004 3.13270 D36 -0.00450 0.00000 0.00000 -0.00004 -0.00004 -0.00454 D37 0.00634 -0.00000 0.00000 0.00000 0.00000 0.00634 D38 -3.13657 -0.00000 0.00000 0.00001 0.00001 -3.13656 D39 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D40 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D41 0.00220 0.00000 0.00000 0.00003 0.00003 0.00223 D42 3.13716 -0.00000 0.00000 0.00001 0.00001 3.13716 D43 -3.13808 0.00000 0.00000 0.00002 0.00002 -3.13806 D44 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00313 D45 -0.00586 0.00000 0.00000 -0.00001 -0.00001 -0.00587 D46 3.12490 -0.00000 0.00000 -0.00006 -0.00006 3.12484 D47 -3.14085 0.00000 0.00000 0.00002 0.00002 -3.14083 D48 -0.01009 -0.00000 0.00000 -0.00004 -0.00004 -0.01013 D49 -3.04715 -0.00000 0.00000 -0.00005 -0.00005 -3.04720 D50 0.10185 -0.00000 0.00000 -0.00003 -0.00003 0.10182 D51 0.00813 -0.00000 0.00000 -0.00004 -0.00004 0.00808 D52 -3.12607 0.00000 0.00000 -0.00002 -0.00002 -3.12609 D53 3.06055 0.00000 0.00000 0.00004 0.00004 3.06058 D54 -0.08266 0.00000 0.00000 0.00003 0.00003 -0.08263 D55 0.00525 0.00000 0.00000 0.00003 0.00003 0.00527 D56 -3.13796 -0.00000 0.00000 0.00002 0.00002 -3.13794 D57 -0.01406 0.00000 0.00000 0.00004 0.00004 -0.01402 D58 3.13298 0.00000 0.00000 0.00002 0.00002 3.13301 D59 3.12021 -0.00000 0.00000 0.00002 0.00002 3.12023 D60 -0.01593 -0.00000 0.00000 -0.00000 -0.00000 -0.01593 D61 0.00653 -0.00000 0.00000 -0.00002 -0.00002 0.00651 D62 -3.13267 -0.00000 0.00000 -0.00002 -0.00002 -3.13269 D63 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D64 0.00345 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D65 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D66 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D67 -3.13719 0.00000 0.00000 0.00001 0.00001 -3.13718 D68 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D71 3.13011 -0.00000 0.00000 0.00000 0.00000 3.13012 D72 -0.00988 0.00000 0.00000 0.00001 0.00001 -0.00987 D73 -3.13651 0.00000 0.00000 -0.00001 -0.00001 -3.13652 D74 0.00796 0.00000 0.00000 -0.00001 -0.00001 0.00795 D75 0.00852 0.00000 0.00000 0.00005 0.00005 0.00857 D76 -3.13020 0.00000 0.00000 0.00005 0.00005 -3.13015 D77 3.13359 -0.00000 0.00000 -0.00001 -0.00001 3.13359 D78 -0.01562 -0.00000 0.00000 -0.00000 -0.00000 -0.01562 D79 -0.01117 -0.00000 0.00000 -0.00006 -0.00006 -0.01123 D80 3.12280 -0.00000 0.00000 -0.00006 -0.00006 3.12274 D81 -0.00193 -0.00000 0.00000 -0.00001 -0.00001 -0.00193 D82 -3.14130 -0.00000 0.00000 -0.00001 -0.00001 -3.14131 D83 3.13682 -0.00000 0.00000 -0.00001 -0.00001 3.13681 D84 -0.00255 -0.00000 0.00000 -0.00001 -0.00001 -0.00256 D85 -0.00220 -0.00000 0.00000 -0.00002 -0.00002 -0.00222 D86 -3.13757 0.00000 0.00000 0.00001 0.00001 -3.13756 D87 3.13717 -0.00000 0.00000 -0.00002 -0.00002 3.13715 D88 0.00180 0.00000 0.00000 0.00001 0.00001 0.00181 D89 -0.00041 0.00000 0.00000 0.00001 0.00001 -0.00039 D90 -3.13523 0.00000 0.00000 0.00001 0.00001 -3.13522 D91 3.13496 -0.00000 0.00000 -0.00002 -0.00002 3.13493 D92 0.00013 -0.00000 0.00000 -0.00002 -0.00002 0.00011 D93 0.00720 0.00000 0.00000 0.00003 0.00003 0.00723 D94 -3.12670 -0.00000 0.00000 0.00003 0.00003 -3.12667 D95 -3.14115 0.00000 0.00000 0.00003 0.00003 -3.14112 D96 0.00814 0.00000 0.00000 0.00003 0.00003 0.00816 D97 2.75677 -0.00000 0.00000 0.00009 0.00009 2.75686 D98 -1.42543 -0.00000 0.00000 0.00009 0.00009 -1.42534 D99 0.69658 0.00000 0.00000 0.00009 0.00009 0.69667 D100 -0.85250 0.00000 0.00000 0.00008 0.00008 -0.85242 D101 1.24848 0.00000 0.00000 0.00008 0.00008 1.24856 D102 -2.91270 0.00000 0.00000 0.00009 0.00009 -2.91261 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003316 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-1.040522D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.038945 -0.159740 0.014538 2 6 0 -0.112396 -0.050718 1.837739 3 6 0 0.998376 -0.353775 2.632869 4 6 0 0.918236 -0.270499 4.018817 5 6 0 -0.267099 0.129250 4.628855 6 6 0 -1.374951 0.438227 3.845858 7 6 0 -1.300238 0.345835 2.459797 8 1 0 -2.176586 0.575048 1.868822 9 1 0 -2.302788 0.746281 4.312850 10 1 0 -0.327659 0.198482 5.708507 11 1 0 1.784998 -0.514646 4.621449 12 1 0 1.921256 -0.656380 2.156018 13 6 0 0.527921 1.476450 -0.660181 14 6 0 0.304782 1.783320 -2.006047 15 6 0 0.774916 2.977354 -2.545482 16 6 0 1.458219 3.885058 -1.742836 17 6 0 1.677024 3.591331 -0.399456 18 6 0 1.221501 2.391593 0.136375 19 1 0 1.407515 2.171156 1.180174 20 1 0 2.203995 4.295978 0.232790 21 1 0 1.816856 4.818075 -2.160927 22 1 0 0.601729 3.198554 -3.591945 23 1 0 -0.242717 1.096282 -2.639463 24 6 0 -1.726236 -0.324634 -0.575544 25 6 0 -2.604209 0.749216 -0.755252 26 6 0 -3.906850 0.531413 -1.193750 27 6 0 -4.347436 -0.762656 -1.460330 28 6 0 -3.480120 -1.837525 -1.289420 29 6 0 -2.176886 -1.616206 -0.853709 30 1 0 -1.494374 -2.451048 -0.732905 31 1 0 -3.815529 -2.846087 -1.500947 32 1 0 -5.360827 -0.930700 -1.805317 33 1 0 -4.577393 1.372030 -1.329339 34 1 0 -2.275618 1.762303 -0.556553 35 6 0 1.188534 -1.334213 -0.361200 36 6 0 1.733553 -1.559581 -1.754439 37 1 0 2.703658 -2.064941 -1.704992 38 1 0 1.095372 -2.171789 -2.409447 39 1 0 1.904961 -0.615505 -2.280920 40 1 0 1.188285 -2.179344 0.320486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832717 0.000000 3 C 2.795320 1.399246 0.000000 4 C 4.101178 2.422314 1.390758 0.000000 5 C 4.633476 2.801187 2.412198 1.391749 0.000000 6 C 4.127430 2.421912 2.780520 2.406432 1.391361 7 C 2.833426 1.398277 2.408949 2.780654 2.412281 8 H 2.981084 2.157181 3.395123 3.862040 3.385655 9 H 4.977958 3.399882 3.863954 3.390470 2.150491 10 H 5.716993 3.884751 3.394541 2.151105 1.083563 11 H 4.939462 3.400643 2.144553 1.083536 2.150758 12 H 2.894077 2.145663 1.081973 2.150576 3.394266 13 C 1.836155 2.996974 3.796740 5.009711 5.515515 14 C 2.815834 4.279302 5.154395 6.394802 6.861845 15 C 4.115425 5.400849 6.161305 7.325238 7.789006 16 C 4.632828 5.547763 6.109497 7.124387 7.594818 17 C 4.114028 4.633743 5.021893 5.916977 6.406990 18 C 2.814709 3.261718 3.717434 4.717209 5.245617 19 H 2.943598 2.771145 2.941597 3.776105 4.343629 20 H 4.958679 5.180279 5.369739 6.069587 6.541660 21 H 5.715965 6.589118 7.099184 8.055454 8.510528 22 H 4.959999 6.367826 7.178069 8.370078 8.817995 23 H 2.949686 4.623627 5.607179 6.895549 7.332407 24 C 1.868490 2.916067 4.209308 5.301351 5.424100 25 C 2.899145 3.684105 5.067008 6.019898 5.902122 26 C 4.184132 4.891491 6.283933 7.148102 6.878390 27 C 4.666806 5.414765 6.745306 7.615153 7.383956 28 C 4.110851 4.930859 6.135372 7.069546 7.015532 29 C 2.790171 3.735876 4.881828 5.927244 6.062377 30 H 2.856542 3.778844 4.684100 5.757980 6.075575 31 H 4.936610 5.716127 6.817164 7.714270 7.682347 32 H 5.750112 6.449205 7.776232 8.589704 8.274546 33 H 5.046078 5.656040 7.054551 7.842359 7.458096 34 H 3.062286 3.701244 5.036788 5.938602 5.795641 35 C 1.685859 2.859215 3.156243 4.515429 5.400115 36 C 2.821441 4.311373 4.609005 5.971344 6.899362 37 H 3.699631 4.953604 4.965190 6.258573 7.331950 38 H 3.322662 4.898595 5.360927 6.705882 7.529197 39 H 2.993137 4.620830 5.003571 6.385871 7.281312 40 H 2.343797 2.919739 2.952268 4.170643 5.099980 6 7 8 9 10 6 C 0.000000 7 C 1.391145 0.000000 8 H 2.137758 1.081562 0.000000 9 H 1.083448 2.144591 2.453268 0.000000 10 H 2.150293 3.394369 4.278261 2.479733 0.000000 11 H 3.390396 3.864175 4.945557 4.288958 2.480638 12 H 3.862475 3.387439 4.288497 4.945901 4.290524 13 C 5.000322 3.788762 3.810872 5.768631 6.551749 14 C 6.235028 4.958449 4.757281 6.913995 7.901015 15 C 7.205437 6.023618 5.828252 7.841344 8.778733 16 C 7.151294 6.147951 6.100168 7.788994 8.503101 17 C 6.105678 5.250967 5.393825 6.792572 7.268933 18 C 4.931274 3.992816 4.224713 5.707066 6.185329 19 H 4.225048 3.507300 3.983413 5.060659 5.235272 20 H 6.383209 5.730867 5.975902 7.039767 7.292614 21 H 8.090251 7.146208 7.084471 8.686815 9.373771 22 H 8.176037 6.955506 6.664968 8.771297 9.816446 23 H 6.616221 5.261555 4.933170 7.259548 8.396539 24 C 4.500462 3.137563 2.643325 5.037427 6.459023 25 C 4.772631 3.492792 2.664387 5.077059 6.875040 26 C 5.640642 4.491911 3.517821 5.739497 7.782198 27 C 6.199469 5.087392 4.193482 6.307700 8.274939 28 C 5.998488 4.855468 4.182607 6.280732 7.940675 29 C 5.191313 3.949359 3.494821 5.682476 7.055170 30 H 5.415463 4.248951 4.048660 6.027942 7.062084 31 H 6.732864 5.674728 5.074016 6.999552 8.568014 32 H 7.049606 6.025704 5.089789 7.042431 9.114021 33 H 6.157133 5.113743 4.077657 6.115528 8.304741 34 H 4.684613 3.472191 2.702188 4.974346 6.744706 35 C 5.235679 4.120020 4.465681 6.193910 6.441222 36 C 6.709497 5.531209 5.742285 7.643365 7.939455 37 H 7.328904 6.260071 6.599884 8.317565 8.322976 38 H 7.214120 5.982216 6.046024 8.077865 8.575802 39 H 7.028911 5.802747 5.941111 7.939611 8.335354 40 H 5.084300 4.140764 4.615883 6.056883 6.081358 11 12 13 14 15 11 H 0.000000 12 H 2.473259 0.000000 13 C 5.782761 3.797542 0.000000 14 C 7.169058 5.088016 1.398326 0.000000 15 C 8.036121 6.051630 2.422412 1.392025 0.000000 16 C 7.743921 6.003343 2.799819 2.411845 1.391067 17 C 6.486924 4.963179 2.420978 2.780842 2.407529 18 C 5.373979 3.722735 1.397512 2.408390 2.781171 19 H 4.381598 3.034990 2.154811 3.393883 3.864020 20 H 6.525181 5.320206 3.399464 3.864305 3.391140 21 H 8.627836 6.972558 3.883303 3.394126 2.149831 22 H 9.091085 7.045619 3.400930 2.146191 1.083516 23 H 7.708927 5.545380 2.157769 1.083048 2.140758 24 C 6.274840 4.568992 2.886572 3.258044 4.586889 25 C 7.054885 5.561567 3.216854 3.331079 4.425835 26 C 8.204140 6.826318 4.565632 4.468216 5.452408 27 C 8.640387 7.237801 5.424292 5.331317 6.434573 28 C 8.025575 6.514677 5.238585 5.286735 6.547220 29 C 6.847432 5.174407 4.113145 4.363868 5.716295 30 H 6.570620 4.820087 4.418168 4.773649 6.156514 31 H 8.618889 7.146951 6.185206 6.217998 7.488371 32 H 9.619731 8.294345 6.463982 6.285326 7.312187 33 H 8.913554 7.648176 5.150039 4.945981 5.718678 34 H 6.963103 5.551740 2.819979 2.959720 3.839004 35 C 5.084708 2.707900 2.902693 3.633945 4.850957 36 C 6.461152 4.017794 3.445059 3.644129 4.704096 37 H 6.578086 4.183729 4.285663 4.544706 5.463626 38 H 7.256391 4.880780 4.085533 4.053474 5.160899 39 H 6.904149 4.437156 2.983171 2.896635 3.775664 40 H 4.650330 2.495164 3.842216 4.679321 5.914067 16 17 18 19 20 16 C 0.000000 17 C 1.392416 0.000000 18 C 2.412034 1.390678 0.000000 19 H 3.388808 2.141206 1.082918 0.000000 20 H 2.151311 1.083495 2.145058 2.459021 0.000000 21 H 1.083486 2.151101 3.394091 4.282137 2.480392 22 H 2.150364 3.391536 3.864670 4.947520 4.289545 23 H 3.387387 3.863716 3.395149 4.297470 4.947150 24 C 5.406000 5.191143 4.071102 4.374004 6.119655 25 C 5.226102 5.151035 4.257752 4.675652 6.055954 26 C 6.350780 6.416670 5.615112 6.047045 7.317746 27 C 7.442223 7.508446 6.596348 6.978465 8.448531 28 C 7.572367 7.540600 6.482559 6.786560 8.499774 29 C 6.653453 6.494413 5.347126 5.597207 7.438180 30 H 7.062861 6.832224 5.619857 5.783217 7.754538 31 H 8.554486 8.533566 7.448878 7.722779 9.499979 32 H 8.348342 8.482720 7.624620 8.021540 9.417992 33 H 6.550946 6.701321 6.067535 6.538759 7.548307 34 H 4.455884 4.358142 3.620220 4.092536 5.206679 35 C 5.405778 4.949855 3.759030 3.835545 5.751786 36 C 5.451608 5.326449 4.410119 4.757799 6.201448 37 H 6.079065 5.895066 5.044613 5.286652 6.668279 38 H 6.104213 6.131226 5.227005 5.643048 7.074071 39 H 4.554578 4.614036 3.918300 4.471254 5.525471 40 H 6.411485 5.835912 4.574765 4.440043 6.555086 21 22 23 24 25 21 H 0.000000 22 H 2.479353 0.000000 23 H 4.280488 2.457613 0.000000 24 C 6.443167 5.189504 2.911974 0.000000 25 C 6.170684 4.931949 3.040945 1.398673 0.000000 26 C 7.216073 5.761274 3.979326 2.422823 1.391615 27 C 8.344692 6.687990 4.657759 2.800963 2.412826 28 C 8.550701 6.879332 4.572813 2.423750 2.782766 29 C 7.684970 6.196818 3.779883 1.395929 2.405727 30 H 8.114409 6.669765 4.217245 2.144798 3.387318 31 H 9.534081 7.773167 5.440907 3.402827 3.866466 32 H 9.202934 7.469595 5.567719 3.884572 3.394657 33 H 7.311168 5.939603 4.536725 3.402348 2.147307 34 H 5.353513 4.422166 2.985764 2.158121 1.083419 35 C 6.440843 5.597145 3.625778 3.092099 4.345210 36 C 6.391140 5.224682 3.426736 3.858112 5.014488 37 H 6.954869 5.973531 4.421277 4.891654 6.082346 38 H 7.031394 5.521103 3.538881 3.838835 4.995551 39 H 5.435619 4.238425 2.769709 4.022252 4.952044 40 H 7.450932 6.676298 4.640990 3.568929 4.910874 26 27 28 29 30 26 C 0.000000 27 C 1.392765 0.000000 28 C 2.408966 1.391686 0.000000 29 C 2.778610 2.409943 1.391850 0.000000 30 H 3.863611 3.394079 2.151583 1.085070 0.000000 31 H 3.392671 2.150641 1.083715 2.148644 2.476632 32 H 2.150775 1.083612 2.150706 3.393075 4.290802 33 H 1.083812 2.151029 3.392174 3.862410 4.947390 34 H 2.140567 3.388902 3.866094 3.392989 4.288795 35 C 5.489685 5.672893 4.786569 3.412936 2.929757 36 C 6.041587 6.140033 5.241744 4.013234 3.501108 37 H 7.120481 7.174519 6.201898 4.974510 4.326373 38 H 5.814418 5.701810 4.722428 3.665605 3.097670 39 H 6.022833 6.307732 5.610304 4.438446 4.161856 40 H 5.966701 5.985191 4.950014 3.608356 2.894842 31 32 33 34 35 31 H 0.000000 32 H 2.479777 0.000000 33 H 4.289801 2.478485 0.000000 34 H 4.949794 4.281376 2.459202 0.000000 35 C 5.350273 6.718811 6.442589 4.650475 0.000000 36 C 5.701900 7.122380 6.971591 5.342592 1.512928 37 H 6.568989 8.144475 8.060247 6.384348 2.152984 38 H 5.039543 6.602104 6.775363 5.502170 2.214843 39 H 6.189334 7.288156 6.846657 5.109272 2.171437 40 H 5.366592 6.997786 6.969736 5.320188 1.085791 36 37 38 39 40 36 C 0.000000 37 H 1.094960 0.000000 38 H 1.100504 1.759050 0.000000 39 H 1.094460 1.752277 1.758969 0.000000 40 H 2.233100 2.532194 2.731524 3.118739 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 -0.051439 0.061054 0.762217 2 6 0 -1.773234 0.061445 0.134308 3 6 0 -2.739475 0.827303 0.795919 4 6 0 -4.052296 0.856472 0.337816 5 6 0 -4.415101 0.132671 -0.794195 6 6 0 -3.459606 -0.626998 -1.461891 7 6 0 -2.148096 -0.665825 -0.999595 8 1 0 -1.423163 -1.274448 -1.522880 9 1 0 -3.734508 -1.196693 -2.341514 10 1 0 -5.437024 0.159416 -1.153455 11 1 0 -4.790754 1.449108 0.864611 12 1 0 -2.453235 1.395701 1.670937 13 6 0 0.912573 1.372585 -0.087507 14 6 0 2.309533 1.318466 -0.117356 15 6 0 3.045412 2.366939 -0.662260 16 6 0 2.393768 3.472936 -1.198171 17 6 0 1.002672 3.530910 -1.180508 18 6 0 0.267303 2.491050 -0.622018 19 1 0 -0.813677 2.553672 -0.605489 20 1 0 0.488349 4.386953 -1.600773 21 1 0 2.966483 4.285168 -1.629701 22 1 0 4.127651 2.315188 -0.671546 23 1 0 2.831327 0.455582 0.277806 24 6 0 0.687091 -1.501751 0.052661 25 6 0 1.204280 -1.615812 -1.241862 26 6 0 1.730611 -2.824041 -1.688800 27 6 0 1.748593 -3.932913 -0.846260 28 6 0 1.240922 -3.828479 0.445310 29 6 0 0.718009 -2.617854 0.890502 30 1 0 0.334228 -2.529866 1.901613 31 1 0 1.257651 -4.686290 1.107367 32 1 0 2.162099 -4.872190 -1.194091 33 1 0 2.128607 -2.899417 -2.694069 34 1 0 1.201769 -0.761454 -1.908092 35 6 0 -0.085391 0.321602 2.427474 36 6 0 1.148610 0.592618 3.259786 37 1 0 0.874605 1.102120 4.189445 38 1 0 1.718641 -0.302735 3.550506 39 1 0 1.850391 1.253805 2.741928 40 1 0 -0.934925 -0.137375 2.924036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2968319 0.2867233 0.2002506 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 1713.4175674212 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.00D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.46D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000029 0.000044 0.000084 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26694867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2801 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1781 1019. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1115.11736393 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000688 0.000002070 0.000000464 2 6 0.000001020 -0.000002688 -0.000000478 3 6 0.000000877 -0.000000647 0.000000624 4 6 -0.000000295 0.000001001 -0.000000039 5 6 0.000000092 0.000000737 -0.000000059 6 6 0.000000147 0.000000878 0.000000103 7 6 0.000000460 -0.000000504 -0.000000639 8 1 -0.000000893 0.000000634 -0.000001682 9 1 0.000000462 0.000000479 -0.000000143 10 1 0.000000898 0.000001145 0.000000050 11 1 0.000000686 0.000001492 -0.000000010 12 1 0.000000350 0.000001278 0.000000072 13 6 0.000001970 0.000000610 0.000001483 14 6 0.000000956 -0.000000569 -0.000000990 15 6 -0.000001220 -0.000001718 0.000000240 16 6 -0.000000243 -0.000000334 0.000000402 17 6 -0.000000789 0.000001477 -0.000002961 18 6 -0.000001174 -0.000000029 -0.000001101 19 1 -0.000000430 0.000000335 -0.000000676 20 1 -0.000000460 0.000000458 -0.000000894 21 1 -0.000000843 0.000000114 -0.000001155 22 1 -0.000000920 -0.000000477 -0.000000711 23 1 -0.000000744 -0.000000389 -0.000000451 24 6 -0.000001611 -0.000002667 -0.000002194 25 6 0.000000209 0.000001427 0.000002590 26 6 0.000000443 -0.000000065 0.000000668 27 6 0.000000595 -0.000001540 0.000000116 28 6 -0.000001180 -0.000000968 0.000000373 29 6 0.000001032 0.000001041 0.000003768 30 1 0.000000149 -0.000001122 0.000000102 31 1 0.000000535 -0.000000800 0.000000916 32 1 -0.000000124 -0.000001258 0.000001038 33 1 -0.000000344 -0.000000955 0.000000646 34 1 -0.000000003 -0.000000959 -0.000000620 35 6 0.000002185 0.000003465 0.000001641 36 6 -0.000000712 -0.000000686 0.000000245 37 1 -0.000001614 0.000000682 0.000001677 38 1 0.000000575 -0.000000485 -0.000001302 39 1 -0.000000684 -0.000000707 0.000000005 40 1 0.000001331 0.000000243 -0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003768 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007938 RMS 0.000001321 Search for a local minimum. Step number 26 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 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.65D-08 DEPred=-1.04D-08 R= 2.55D+00 Trust test= 2.55D+00 RLast= 2.64D-03 DXMaxT set to 1.07D-01 ITU= 0 -1 -1 1 0 1 -1 1 -1 1 1 1 -1 1 -1 1 0 1 1 -1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00165 0.00360 0.00449 0.00722 Eigenvalues --- 0.00869 0.01633 0.01686 0.01852 0.02089 Eigenvalues --- 0.02124 0.02162 0.02180 0.02186 0.02193 Eigenvalues --- 0.02203 0.02207 0.02210 0.02214 0.02222 Eigenvalues --- 0.02225 0.02231 0.02236 0.02240 0.02259 Eigenvalues --- 0.02306 0.02325 0.02368 0.02377 0.02390 Eigenvalues --- 0.02398 0.02407 0.02532 0.06308 0.06487 Eigenvalues --- 0.06906 0.06995 0.08162 0.13052 0.14502 Eigenvalues --- 0.15797 0.15904 0.15973 0.15987 0.15993 Eigenvalues --- 0.15994 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16015 0.16020 0.16037 0.16062 Eigenvalues --- 0.16121 0.16277 0.16647 0.17067 0.19886 Eigenvalues --- 0.21984 0.21997 0.22003 0.22013 0.22036 Eigenvalues --- 0.22119 0.22902 0.23547 0.23719 0.23973 Eigenvalues --- 0.24541 0.25177 0.25403 0.26504 0.28870 Eigenvalues --- 0.30514 0.33271 0.34757 0.34947 0.35200 Eigenvalues --- 0.35563 0.35639 0.35645 0.35654 0.35669 Eigenvalues --- 0.35673 0.35674 0.35686 0.35752 0.35769 Eigenvalues --- 0.35782 0.35807 0.35846 0.36009 0.36374 Eigenvalues --- 0.38764 0.42289 0.42339 0.42622 0.42701 Eigenvalues --- 0.43822 0.44732 0.46058 0.46084 0.46467 Eigenvalues --- 0.46565 0.47119 0.47380 0.47568 0.47756 Eigenvalues --- 0.48037 0.49215 0.49484 0.53952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.39395524D-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. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 0.96815 0.05393 -0.06543 0.04640 0.01207 RFO-DIIS coefs: -0.01511 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014729 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 3.46333 -0.00000 0.00000 -0.00001 -0.00001 3.46332 R2 3.46983 0.00000 -0.00001 0.00000 -0.00001 3.46982 R3 3.53093 -0.00000 -0.00000 -0.00000 -0.00000 3.53093 R4 3.18581 -0.00000 0.00000 -0.00001 -0.00001 3.18581 R5 2.64419 0.00000 -0.00000 -0.00000 -0.00000 2.64419 R6 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R7 2.62815 0.00000 0.00000 0.00000 0.00000 2.62815 R8 2.04463 -0.00000 -0.00000 0.00000 -0.00000 2.04463 R9 2.63002 0.00000 -0.00000 0.00000 0.00000 2.63002 R10 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R11 2.62929 0.00000 0.00000 0.00000 0.00000 2.62929 R12 2.04764 0.00000 -0.00000 0.00000 0.00000 2.04764 R13 2.62888 -0.00000 -0.00000 -0.00000 -0.00000 2.62888 R14 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R16 2.64245 0.00000 0.00000 0.00000 0.00000 2.64246 R17 2.64092 -0.00000 -0.00000 -0.00000 -0.00000 2.64091 R18 2.63055 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R19 2.04666 0.00000 -0.00000 0.00000 0.00000 2.04667 R20 2.62874 0.00000 -0.00000 0.00000 0.00000 2.62874 R21 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04755 R22 2.63129 -0.00000 -0.00000 -0.00000 -0.00000 2.63128 R23 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R24 2.62800 0.00000 0.00000 0.00000 0.00000 2.62800 R25 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R26 2.04642 -0.00000 -0.00000 0.00000 -0.00000 2.04642 R27 2.64311 -0.00000 -0.00000 -0.00000 -0.00000 2.64311 R28 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R29 2.62977 -0.00000 0.00000 -0.00000 -0.00000 2.62977 R30 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R31 2.63194 0.00000 -0.00000 0.00000 0.00000 2.63195 R32 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R33 2.62990 -0.00000 0.00000 -0.00000 0.00000 2.62991 R34 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R35 2.63022 0.00000 -0.00000 0.00000 0.00000 2.63022 R36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R37 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R38 2.85902 -0.00000 0.00000 -0.00000 0.00000 2.85902 R39 2.05185 -0.00000 0.00000 -0.00000 -0.00000 2.05185 R40 2.06917 -0.00000 0.00000 -0.00000 -0.00000 2.06917 R41 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 R42 2.06823 -0.00000 -0.00000 -0.00000 -0.00000 2.06823 A1 1.91191 0.00000 -0.00001 0.00003 0.00001 1.91192 A2 1.81461 -0.00001 -0.00001 -0.00003 -0.00004 1.81457 A3 1.89597 0.00000 0.00001 -0.00000 0.00001 1.89598 A4 1.78664 0.00000 0.00001 -0.00000 0.00001 1.78665 A5 1.93617 -0.00000 0.00001 -0.00001 0.00000 1.93617 A6 2.10869 0.00000 -0.00002 0.00002 0.00001 2.10870 A7 2.07930 0.00001 0.00000 0.00002 0.00002 2.07932 A8 2.12891 -0.00001 -0.00000 -0.00002 -0.00003 2.12888 A9 2.07486 0.00000 0.00000 0.00001 0.00001 2.07487 A10 2.10317 -0.00000 -0.00000 -0.00000 -0.00001 2.10316 A11 2.07972 0.00000 0.00000 0.00000 0.00000 2.07973 A12 2.10029 0.00000 -0.00000 0.00000 0.00000 2.10029 A13 2.09796 0.00000 -0.00000 0.00000 0.00000 2.09796 A14 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A15 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A16 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A17 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A18 2.09675 0.00000 -0.00000 0.00000 0.00000 2.09675 A19 2.09808 -0.00000 -0.00000 -0.00000 -0.00000 2.09808 A20 2.09723 0.00000 -0.00000 0.00000 0.00000 2.09723 A21 2.08785 0.00000 0.00000 -0.00000 0.00000 2.08785 A22 2.10332 0.00000 0.00000 -0.00000 -0.00000 2.10332 A23 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A24 2.07924 0.00000 0.00000 0.00000 0.00001 2.07925 A25 2.10219 -0.00000 -0.00000 -0.00002 -0.00002 2.10217 A26 2.10162 0.00000 0.00000 0.00002 0.00002 2.10164 A27 2.07612 -0.00000 -0.00000 -0.00000 -0.00000 2.07612 A28 2.10288 0.00000 -0.00000 0.00000 0.00000 2.10288 A29 2.09944 0.00000 -0.00000 0.00000 0.00000 2.09944 A30 2.08085 -0.00000 0.00000 -0.00000 -0.00000 2.08085 A31 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A32 2.08909 -0.00000 0.00000 -0.00000 0.00000 2.08909 A33 2.09736 -0.00000 -0.00000 -0.00000 -0.00000 2.09736 A34 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A35 2.09653 0.00000 0.00000 -0.00000 0.00000 2.09653 A36 2.09662 0.00000 -0.00000 0.00000 0.00000 2.09662 A37 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A38 2.09695 0.00000 -0.00000 0.00000 0.00000 2.09695 A39 2.08924 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A40 2.10351 -0.00000 0.00000 -0.00000 -0.00000 2.10351 A41 2.09595 -0.00000 -0.00000 -0.00000 -0.00000 2.09595 A42 2.08372 0.00000 0.00000 0.00000 0.00000 2.08373 A43 2.17224 -0.00000 0.00000 -0.00002 -0.00002 2.17222 A44 2.03707 0.00000 -0.00000 0.00001 0.00001 2.03709 A45 2.07387 0.00000 -0.00000 0.00000 0.00000 2.07387 A46 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A47 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A48 2.08064 0.00000 -0.00000 0.00000 0.00000 2.08064 A49 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A50 2.09112 0.00000 -0.00000 0.00000 -0.00000 2.09112 A51 2.09554 0.00000 -0.00000 0.00000 0.00000 2.09554 A52 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A53 2.09539 -0.00000 0.00000 0.00000 0.00000 2.09539 A54 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A55 2.09343 -0.00000 0.00000 -0.00000 0.00000 2.09343 A56 2.09663 0.00000 -0.00000 0.00000 0.00000 2.09663 A57 2.09310 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A58 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A59 2.07902 0.00000 0.00000 0.00001 0.00001 2.07902 A60 2.09609 -0.00000 -0.00000 -0.00000 -0.00000 2.09609 A61 2.15876 -0.00000 0.00001 -0.00001 -0.00000 2.15876 A62 1.98468 0.00000 0.00000 0.00000 0.00001 1.98468 A63 2.05138 -0.00000 -0.00001 -0.00001 -0.00002 2.05136 A64 1.92445 -0.00000 -0.00000 -0.00001 -0.00002 1.92443 A65 2.00652 0.00000 -0.00000 0.00001 0.00001 2.00653 A66 1.95079 0.00000 0.00001 0.00000 0.00001 1.95079 A67 1.85866 0.00000 -0.00000 0.00000 0.00000 1.85866 A68 1.85572 0.00000 -0.00000 0.00000 0.00000 1.85572 A69 1.85914 -0.00000 0.00000 -0.00001 -0.00000 1.85914 D1 -1.60425 0.00000 -0.00002 -0.00001 -0.00003 -1.60429 D2 1.52051 0.00000 -0.00003 -0.00000 -0.00004 1.52047 D3 2.77976 0.00000 -0.00003 -0.00000 -0.00003 2.77973 D4 -0.37866 0.00000 -0.00004 0.00000 -0.00004 -0.37869 D5 0.51315 -0.00000 -0.00001 -0.00001 -0.00002 0.51313 D6 -2.64527 -0.00000 -0.00002 -0.00000 -0.00002 -2.64529 D7 -2.78645 0.00000 -0.00014 0.00000 -0.00014 -2.78659 D8 0.44272 0.00000 -0.00014 0.00000 -0.00014 0.44258 D9 -0.86865 -0.00000 -0.00015 -0.00002 -0.00017 -0.86882 D10 2.36052 -0.00000 -0.00015 -0.00002 -0.00017 2.36035 D11 1.40376 -0.00000 -0.00015 -0.00000 -0.00015 1.40361 D12 -1.65025 -0.00000 -0.00015 -0.00000 -0.00016 -1.65041 D13 1.43757 0.00000 0.00014 -0.00003 0.00011 1.43768 D14 -1.70745 0.00000 0.00013 0.00004 0.00017 -1.70728 D15 -0.55291 -0.00000 0.00015 -0.00005 0.00010 -0.55280 D16 2.58526 -0.00000 0.00014 0.00003 0.00016 2.58542 D17 -2.71416 -0.00000 0.00013 -0.00004 0.00009 -2.71407 D18 0.42401 0.00000 0.00012 0.00003 0.00015 0.42416 D19 -2.97473 -0.00000 -0.00008 -0.00002 -0.00010 -2.97483 D20 0.61871 -0.00000 -0.00007 -0.00000 -0.00008 0.61863 D21 -0.87227 -0.00000 -0.00008 -0.00000 -0.00008 -0.87236 D22 2.72116 0.00000 -0.00007 0.00002 -0.00005 2.72111 D23 1.21663 0.00000 -0.00006 0.00000 -0.00006 1.21657 D24 -1.47312 0.00000 -0.00006 0.00002 -0.00004 -1.47316 D25 3.13296 -0.00000 -0.00001 0.00001 -0.00000 3.13296 D26 -0.01108 0.00000 -0.00001 0.00002 0.00002 -0.01106 D27 0.00767 -0.00000 -0.00000 0.00000 0.00000 0.00767 D28 -3.13637 0.00000 0.00000 0.00002 0.00002 -3.13634 D29 -3.12389 0.00000 0.00001 -0.00001 0.00000 -3.12389 D30 0.02873 -0.00000 0.00001 -0.00002 -0.00001 0.02872 D31 0.00092 0.00000 0.00001 -0.00001 -0.00000 0.00092 D32 -3.12965 -0.00000 0.00000 -0.00001 -0.00001 -3.12966 D33 -0.01136 0.00000 -0.00000 0.00000 0.00000 -0.01136 D34 3.13458 0.00000 -0.00000 0.00001 0.00001 3.13459 D35 3.13270 -0.00000 -0.00000 -0.00001 -0.00002 3.13269 D36 -0.00454 -0.00000 -0.00001 -0.00000 -0.00001 -0.00455 D37 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D38 -3.13656 0.00000 0.00000 0.00001 0.00001 -3.13655 D39 -3.13963 -0.00000 0.00000 -0.00001 -0.00001 -3.13964 D40 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D41 0.00223 0.00000 0.00000 0.00000 0.00000 0.00224 D42 3.13716 0.00000 0.00000 0.00000 0.00001 3.13717 D43 -3.13806 -0.00000 0.00000 -0.00001 -0.00001 -3.13806 D44 -0.00313 -0.00000 0.00000 -0.00001 -0.00000 -0.00313 D45 -0.00587 -0.00000 -0.00001 0.00001 -0.00000 -0.00587 D46 3.12484 0.00000 -0.00000 0.00001 0.00001 3.12484 D47 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D48 -0.01013 0.00000 -0.00000 0.00000 0.00000 -0.01012 D49 -3.04720 -0.00000 -0.00001 0.00000 -0.00001 -3.04720 D50 0.10182 0.00000 -0.00001 0.00002 0.00001 0.10183 D51 0.00808 -0.00000 -0.00001 0.00000 -0.00000 0.00808 D52 -3.12609 0.00000 -0.00001 0.00002 0.00001 -3.12608 D53 3.06058 -0.00000 0.00001 -0.00001 -0.00000 3.06058 D54 -0.08263 -0.00000 0.00001 -0.00001 -0.00000 -0.08263 D55 0.00527 0.00000 0.00000 -0.00001 -0.00000 0.00527 D56 -3.13794 0.00000 0.00000 -0.00001 -0.00000 -3.13794 D57 -0.01402 0.00000 0.00001 0.00000 0.00001 -0.01401 D58 3.13301 0.00000 0.00000 0.00001 0.00001 3.13301 D59 3.12023 -0.00000 0.00001 -0.00001 -0.00001 3.12022 D60 -0.01593 -0.00000 0.00000 -0.00001 -0.00001 -0.01594 D61 0.00651 -0.00000 -0.00000 -0.00000 -0.00001 0.00650 D62 -3.13269 0.00000 -0.00001 0.00000 -0.00000 -3.13270 D63 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D64 0.00344 -0.00000 -0.00000 -0.00000 -0.00001 0.00344 D65 0.00680 0.00000 0.00000 0.00000 0.00000 0.00681 D66 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D67 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D68 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D69 -0.01275 -0.00000 -0.00000 0.00000 0.00000 -0.01274 D70 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13046 D71 3.13012 0.00000 0.00000 0.00000 0.00000 3.13012 D72 -0.00987 0.00000 -0.00000 0.00000 0.00000 -0.00987 D73 -3.13652 0.00000 -0.00001 0.00007 0.00005 -3.13647 D74 0.00795 0.00000 -0.00002 0.00006 0.00005 0.00800 D75 0.00857 -0.00000 -0.00000 -0.00001 -0.00001 0.00856 D76 -3.13015 -0.00000 -0.00001 -0.00001 -0.00002 -3.13017 D77 3.13359 -0.00000 0.00001 -0.00005 -0.00004 3.13355 D78 -0.01562 -0.00000 0.00001 -0.00006 -0.00005 -0.01567 D79 -0.01123 0.00000 -0.00000 0.00002 0.00002 -0.01121 D80 3.12274 0.00000 -0.00000 0.00001 0.00001 3.12275 D81 -0.00193 -0.00000 0.00000 -0.00000 0.00000 -0.00193 D82 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D83 3.13681 -0.00000 0.00001 0.00000 0.00001 3.13682 D84 -0.00256 -0.00000 0.00001 -0.00001 -0.00000 -0.00256 D85 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D86 -3.13756 -0.00000 -0.00000 -0.00000 -0.00001 -3.13756 D87 3.13715 0.00000 0.00000 0.00001 0.00001 3.13716 D88 0.00181 0.00000 -0.00000 0.00000 0.00000 0.00182 D89 -0.00039 -0.00000 -0.00001 0.00001 0.00000 -0.00039 D90 -3.13522 -0.00000 -0.00000 -0.00000 -0.00001 -3.13522 D91 3.13493 0.00000 -0.00000 0.00002 0.00001 3.13495 D92 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D93 0.00723 -0.00000 0.00001 -0.00002 -0.00001 0.00722 D94 -3.12667 -0.00000 0.00001 -0.00001 -0.00000 -3.12667 D95 -3.14112 -0.00000 0.00000 -0.00001 -0.00000 -3.14113 D96 0.00816 0.00000 0.00000 0.00000 0.00001 0.00817 D97 2.75686 -0.00000 0.00005 0.00001 0.00006 2.75692 D98 -1.42534 -0.00000 0.00004 0.00002 0.00006 -1.42528 D99 0.69667 0.00000 0.00005 0.00002 0.00007 0.69674 D100 -0.85242 -0.00000 0.00005 -0.00001 0.00004 -0.85238 D101 1.24856 -0.00000 0.00004 -0.00000 0.00003 1.24860 D102 -2.91261 0.00000 0.00005 -0.00000 0.00005 -2.91257 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.311525D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8327 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8362 -DE/DX = 0.0 ! ! R3 R(1,24) 1.8685 -DE/DX = 0.0 ! ! R4 R(1,35) 1.6859 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3992 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3983 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3908 -DE/DX = 0.0 ! ! R8 R(3,12) 1.082 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3917 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0835 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0836 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3911 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0816 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3983 -DE/DX = 0.0 ! ! R17 R(13,18) 1.3975 -DE/DX = 0.0 ! ! R18 R(14,15) 1.392 -DE/DX = 0.0 ! ! R19 R(14,23) 1.083 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0835 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3924 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0835 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3907 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0835 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0829 -DE/DX = 0.0 ! ! R27 R(24,25) 1.3987 -DE/DX = 0.0 ! ! R28 R(24,29) 1.3959 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3916 -DE/DX = 0.0 ! ! R30 R(25,34) 1.0834 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3928 -DE/DX = 0.0 ! ! R32 R(26,33) 1.0838 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3917 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0836 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3918 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0837 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0851 -DE/DX = 0.0 ! ! R38 R(35,36) 1.5129 -DE/DX = 0.0 ! ! R39 R(35,40) 1.0858 -DE/DX = 0.0 ! ! R40 R(36,37) 1.095 -DE/DX = 0.0 ! ! R41 R(36,38) 1.1005 -DE/DX = 0.0 ! ! R42 R(36,39) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.5444 -DE/DX = 0.0 ! ! A2 A(2,1,24) 103.9695 -DE/DX = 0.0 ! ! A3 A(2,1,35) 108.6309 -DE/DX = 0.0 ! ! A4 A(13,1,24) 102.367 -DE/DX = 0.0 ! ! A5 A(13,1,35) 110.9345 -DE/DX = 0.0 ! ! A6 A(24,1,35) 120.8193 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.135 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.9774 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8807 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5027 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.1594 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.3378 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2043 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6474 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1478 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6868 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1784 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1347 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2112 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1625 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6252 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5112 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.3539 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.1318 -DE/DX = 0.0 ! ! A25 A(1,13,14) 120.4468 -DE/DX = 0.0 ! ! A26 A(1,13,18) 120.4138 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.9527 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.486 -DE/DX = 0.0 ! ! A29 A(13,14,23) 120.2889 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.2238 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.1332 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.6959 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.1701 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.7503 -DE/DX = 0.0 ! ! A35 A(15,16,21) 120.1221 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.1275 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.1487 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1465 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.7048 -DE/DX = 0.0 ! ! A40 A(13,18,17) 120.5225 -DE/DX = 0.0 ! ! A41 A(13,18,19) 120.0889 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.3885 -DE/DX = 0.0 ! ! A43 A(1,24,25) 124.4602 -DE/DX = 0.0 ! ! A44 A(1,24,29) 116.7158 -DE/DX = 0.0 ! ! A45 A(25,24,29) 118.8238 -DE/DX = 0.0 ! ! A46 A(24,25,26) 120.5245 -DE/DX = 0.0 ! ! A47 A(24,25,34) 120.2635 -DE/DX = 0.0 ! ! A48 A(26,25,34) 119.2118 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.1221 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.8123 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.0654 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.7995 -DE/DX = 0.0 ! ! A53 A(26,27,32) 120.0571 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.1424 -DE/DX = 0.0 ! ! A55 A(27,28,29) 119.9449 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.1281 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.9259 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.7825 -DE/DX = 0.0 ! ! A59 A(24,29,30) 119.119 -DE/DX = 0.0 ! ! A60 A(28,29,30) 120.0971 -DE/DX = 0.0 ! ! A61 A(1,35,36) 123.6879 -DE/DX = 0.0 ! ! A62 A(1,35,40) 113.7137 -DE/DX = 0.0 ! ! A63 A(36,35,40) 117.5353 -DE/DX = 0.0 ! ! A64 A(35,36,37) 110.2629 -DE/DX = 0.0 ! ! A65 A(35,36,38) 114.9651 -DE/DX = 0.0 ! ! A66 A(35,36,39) 111.7719 -DE/DX = 0.0 ! ! A67 A(37,36,38) 106.4933 -DE/DX = 0.0 ! ! A68 A(37,36,39) 106.3248 -DE/DX = 0.0 ! ! A69 A(38,36,39) 106.5211 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -91.9169 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 87.1189 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 159.2688 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -21.6954 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 29.4016 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -151.5626 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -159.6521 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) 25.366 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) -49.77 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) 135.2481 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) 80.4295 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) -94.5524 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) 82.3666 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) -97.8297 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) -31.6792 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) 148.1245 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) -155.5099 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) 24.2938 -DE/DX = 0.0 ! ! D19 D(2,1,35,36) -170.4394 -DE/DX = 0.0 ! ! D20 D(2,1,35,40) 35.4493 -DE/DX = 0.0 ! ! D21 D(13,1,35,36) -49.9777 -DE/DX = 0.0 ! ! D22 D(13,1,35,40) 155.911 -DE/DX = 0.0 ! ! D23 D(24,1,35,36) 69.7077 -DE/DX = 0.0 ! ! D24 D(24,1,35,40) -84.4036 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 179.5054 -DE/DX = 0.0 ! ! D26 D(1,2,3,12) -0.6346 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 0.4395 -DE/DX = 0.0 ! ! D28 D(7,2,3,12) -179.7005 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) -178.9855 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 1.646 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.0527 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -179.3158 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.6509 -DE/DX = 0.0 ! ! D34 D(2,3,4,11) 179.5983 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) 179.4907 -DE/DX = 0.0 ! ! D36 D(12,3,4,11) -0.2601 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.3631 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) -179.7115 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) -179.8873 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 0.0381 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) 0.1281 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 179.7462 -DE/DX = 0.0 ! ! D43 D(10,5,6,7) -179.7974 -DE/DX = 0.0 ! ! D44 D(10,5,6,9) -0.1792 -DE/DX = 0.0 ! ! D45 D(5,6,7,2) -0.3362 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 179.0399 -DE/DX = 0.0 ! ! D47 D(9,6,7,2) -179.9564 -DE/DX = 0.0 ! ! D48 D(9,6,7,8) -0.5802 -DE/DX = 0.0 ! ! D49 D(1,13,14,15) -174.5916 -DE/DX = 0.0 ! ! D50 D(1,13,14,23) 5.8337 -DE/DX = 0.0 ! ! D51 D(18,13,14,15) 0.463 -DE/DX = 0.0 ! ! D52 D(18,13,14,23) -179.1117 -DE/DX = 0.0 ! ! D53 D(1,13,18,17) 175.3585 -DE/DX = 0.0 ! ! D54 D(1,13,18,19) -4.7343 -DE/DX = 0.0 ! ! D55 D(14,13,18,17) 0.3022 -DE/DX = 0.0 ! ! D56 D(14,13,18,19) -179.7906 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) -0.8031 -DE/DX = 0.0 ! ! D58 D(13,14,15,22) 179.508 -DE/DX = 0.0 ! ! D59 D(23,14,15,16) 178.7761 -DE/DX = 0.0 ! ! D60 D(23,14,15,22) -0.9128 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.3728 -DE/DX = 0.0 ! ! D62 D(14,15,16,21) -179.4901 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) -179.9398 -DE/DX = 0.0 ! ! D64 D(22,15,16,21) 0.1973 -DE/DX = 0.0 ! ! D65 D(15,16,17,18) 0.3899 -DE/DX = 0.0 ! ! D66 D(15,16,17,20) -179.6832 -DE/DX = 0.0 ! ! D67 D(21,16,17,18) -179.7472 -DE/DX = 0.0 ! ! D68 D(21,16,17,20) 0.1797 -DE/DX = 0.0 ! ! D69 D(16,17,18,13) -0.7303 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 179.3618 -DE/DX = 0.0 ! ! D71 D(20,17,18,13) 179.3424 -DE/DX = 0.0 ! ! D72 D(20,17,18,19) -0.5654 -DE/DX = 0.0 ! ! D73 D(1,24,25,26) -179.7092 -DE/DX = 0.0 ! ! D74 D(1,24,25,34) 0.4555 -DE/DX = 0.0 ! ! D75 D(29,24,25,26) 0.491 -DE/DX = 0.0 ! ! D76 D(29,24,25,34) -179.3443 -DE/DX = 0.0 ! ! D77 D(1,24,29,28) 179.5414 -DE/DX = 0.0 ! ! D78 D(1,24,29,30) -0.8952 -DE/DX = 0.0 ! ! D79 D(25,24,29,28) -0.6434 -DE/DX = 0.0 ! ! D80 D(25,24,29,30) 178.92 -DE/DX = 0.0 ! ! D81 D(24,25,26,27) -0.1108 -DE/DX = 0.0 ! ! D82 D(24,25,26,33) -179.9837 -DE/DX = 0.0 ! ! D83 D(34,25,26,27) 179.7262 -DE/DX = 0.0 ! ! D84 D(34,25,26,33) -0.1467 -DE/DX = 0.0 ! ! D85 D(25,26,27,28) -0.1272 -DE/DX = 0.0 ! ! D86 D(25,26,27,32) -179.7687 -DE/DX = 0.0 ! ! D87 D(33,26,27,28) 179.7454 -DE/DX = 0.0 ! ! D88 D(33,26,27,32) 0.1039 -DE/DX = 0.0 ! ! D89 D(26,27,28,29) -0.0226 -DE/DX = 0.0 ! ! D90 D(26,27,28,31) -179.6347 -DE/DX = 0.0 ! ! D91 D(32,27,28,29) 179.6185 -DE/DX = 0.0 ! ! D92 D(32,27,28,31) 0.0064 -DE/DX = 0.0 ! ! D93 D(27,28,29,24) 0.4141 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -179.1451 -DE/DX = 0.0 ! ! D95 D(31,28,29,24) -179.973 -DE/DX = 0.0 ! ! D96 D(31,28,29,30) 0.4678 -DE/DX = 0.0 ! ! D97 D(1,35,36,37) 157.9563 -DE/DX = 0.0 ! ! D98 D(1,35,36,38) -81.666 -DE/DX = 0.0 ! ! D99 D(1,35,36,39) 39.9162 -DE/DX = 0.0 ! ! D100 D(40,35,36,37) -48.8403 -DE/DX = 0.0 ! ! D101 D(40,35,36,38) 71.5374 -DE/DX = 0.0 ! ! D102 D(40,35,36,39) -166.8804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.038945 -0.159740 0.014538 2 6 0 -0.112396 -0.050718 1.837739 3 6 0 0.998376 -0.353775 2.632869 4 6 0 0.918236 -0.270499 4.018817 5 6 0 -0.267099 0.129250 4.628855 6 6 0 -1.374951 0.438227 3.845858 7 6 0 -1.300238 0.345835 2.459797 8 1 0 -2.176586 0.575048 1.868822 9 1 0 -2.302788 0.746281 4.312850 10 1 0 -0.327659 0.198482 5.708507 11 1 0 1.784998 -0.514646 4.621449 12 1 0 1.921256 -0.656380 2.156018 13 6 0 0.527921 1.476450 -0.660181 14 6 0 0.304782 1.783320 -2.006047 15 6 0 0.774916 2.977354 -2.545482 16 6 0 1.458219 3.885058 -1.742836 17 6 0 1.677024 3.591331 -0.399456 18 6 0 1.221501 2.391593 0.136375 19 1 0 1.407515 2.171156 1.180174 20 1 0 2.203995 4.295978 0.232790 21 1 0 1.816856 4.818075 -2.160927 22 1 0 0.601729 3.198554 -3.591945 23 1 0 -0.242717 1.096282 -2.639463 24 6 0 -1.726236 -0.324634 -0.575544 25 6 0 -2.604209 0.749216 -0.755252 26 6 0 -3.906850 0.531413 -1.193750 27 6 0 -4.347436 -0.762656 -1.460330 28 6 0 -3.480120 -1.837525 -1.289420 29 6 0 -2.176886 -1.616206 -0.853709 30 1 0 -1.494374 -2.451048 -0.732905 31 1 0 -3.815529 -2.846087 -1.500947 32 1 0 -5.360827 -0.930700 -1.805317 33 1 0 -4.577393 1.372030 -1.329339 34 1 0 -2.275618 1.762303 -0.556553 35 6 0 1.188534 -1.334213 -0.361200 36 6 0 1.733553 -1.559581 -1.754439 37 1 0 2.703658 -2.064941 -1.704992 38 1 0 1.095372 -2.171789 -2.409447 39 1 0 1.904961 -0.615505 -2.280920 40 1 0 1.188285 -2.179344 0.320486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832717 0.000000 3 C 2.795320 1.399246 0.000000 4 C 4.101178 2.422314 1.390758 0.000000 5 C 4.633476 2.801187 2.412198 1.391749 0.000000 6 C 4.127430 2.421912 2.780520 2.406432 1.391361 7 C 2.833426 1.398277 2.408949 2.780654 2.412281 8 H 2.981084 2.157181 3.395123 3.862040 3.385655 9 H 4.977958 3.399882 3.863954 3.390470 2.150491 10 H 5.716993 3.884751 3.394541 2.151105 1.083563 11 H 4.939462 3.400643 2.144553 1.083536 2.150758 12 H 2.894077 2.145663 1.081973 2.150576 3.394266 13 C 1.836155 2.996974 3.796740 5.009711 5.515515 14 C 2.815834 4.279302 5.154395 6.394802 6.861845 15 C 4.115425 5.400849 6.161305 7.325238 7.789006 16 C 4.632828 5.547763 6.109497 7.124387 7.594818 17 C 4.114028 4.633743 5.021893 5.916977 6.406990 18 C 2.814709 3.261718 3.717434 4.717209 5.245617 19 H 2.943598 2.771145 2.941597 3.776105 4.343629 20 H 4.958679 5.180279 5.369739 6.069587 6.541660 21 H 5.715965 6.589118 7.099184 8.055454 8.510528 22 H 4.959999 6.367826 7.178069 8.370078 8.817995 23 H 2.949686 4.623627 5.607179 6.895549 7.332407 24 C 1.868490 2.916067 4.209308 5.301351 5.424100 25 C 2.899145 3.684105 5.067008 6.019898 5.902122 26 C 4.184132 4.891491 6.283933 7.148102 6.878390 27 C 4.666806 5.414765 6.745306 7.615153 7.383956 28 C 4.110851 4.930859 6.135372 7.069546 7.015532 29 C 2.790171 3.735876 4.881828 5.927244 6.062377 30 H 2.856542 3.778844 4.684100 5.757980 6.075575 31 H 4.936610 5.716127 6.817164 7.714270 7.682347 32 H 5.750112 6.449205 7.776232 8.589704 8.274546 33 H 5.046078 5.656040 7.054551 7.842359 7.458096 34 H 3.062286 3.701244 5.036788 5.938602 5.795641 35 C 1.685859 2.859215 3.156243 4.515429 5.400115 36 C 2.821441 4.311373 4.609005 5.971344 6.899362 37 H 3.699631 4.953604 4.965190 6.258573 7.331950 38 H 3.322662 4.898595 5.360927 6.705882 7.529197 39 H 2.993137 4.620830 5.003571 6.385871 7.281312 40 H 2.343797 2.919739 2.952268 4.170643 5.099980 6 7 8 9 10 6 C 0.000000 7 C 1.391145 0.000000 8 H 2.137758 1.081562 0.000000 9 H 1.083448 2.144591 2.453268 0.000000 10 H 2.150293 3.394369 4.278261 2.479733 0.000000 11 H 3.390396 3.864175 4.945557 4.288958 2.480638 12 H 3.862475 3.387439 4.288497 4.945901 4.290524 13 C 5.000322 3.788762 3.810872 5.768631 6.551749 14 C 6.235028 4.958449 4.757281 6.913995 7.901015 15 C 7.205437 6.023618 5.828252 7.841344 8.778733 16 C 7.151294 6.147951 6.100168 7.788994 8.503101 17 C 6.105678 5.250967 5.393825 6.792572 7.268933 18 C 4.931274 3.992816 4.224713 5.707066 6.185329 19 H 4.225048 3.507300 3.983413 5.060659 5.235272 20 H 6.383209 5.730867 5.975902 7.039767 7.292614 21 H 8.090251 7.146208 7.084471 8.686815 9.373771 22 H 8.176037 6.955506 6.664968 8.771297 9.816446 23 H 6.616221 5.261555 4.933170 7.259548 8.396539 24 C 4.500462 3.137563 2.643325 5.037427 6.459023 25 C 4.772631 3.492792 2.664387 5.077059 6.875040 26 C 5.640642 4.491911 3.517821 5.739497 7.782198 27 C 6.199469 5.087392 4.193482 6.307700 8.274939 28 C 5.998488 4.855468 4.182607 6.280732 7.940675 29 C 5.191313 3.949359 3.494821 5.682476 7.055170 30 H 5.415463 4.248951 4.048660 6.027942 7.062084 31 H 6.732864 5.674728 5.074016 6.999552 8.568014 32 H 7.049606 6.025704 5.089789 7.042431 9.114021 33 H 6.157133 5.113743 4.077657 6.115528 8.304741 34 H 4.684613 3.472191 2.702188 4.974346 6.744706 35 C 5.235679 4.120020 4.465681 6.193910 6.441222 36 C 6.709497 5.531209 5.742285 7.643365 7.939455 37 H 7.328904 6.260071 6.599884 8.317565 8.322976 38 H 7.214120 5.982216 6.046024 8.077865 8.575802 39 H 7.028911 5.802747 5.941111 7.939611 8.335354 40 H 5.084300 4.140764 4.615883 6.056883 6.081358 11 12 13 14 15 11 H 0.000000 12 H 2.473259 0.000000 13 C 5.782761 3.797542 0.000000 14 C 7.169058 5.088016 1.398326 0.000000 15 C 8.036121 6.051630 2.422412 1.392025 0.000000 16 C 7.743921 6.003343 2.799819 2.411845 1.391067 17 C 6.486924 4.963179 2.420978 2.780842 2.407529 18 C 5.373979 3.722735 1.397512 2.408390 2.781171 19 H 4.381598 3.034990 2.154811 3.393883 3.864020 20 H 6.525181 5.320206 3.399464 3.864305 3.391140 21 H 8.627836 6.972558 3.883303 3.394126 2.149831 22 H 9.091085 7.045619 3.400930 2.146191 1.083516 23 H 7.708927 5.545380 2.157769 1.083048 2.140758 24 C 6.274840 4.568992 2.886572 3.258044 4.586889 25 C 7.054885 5.561567 3.216854 3.331079 4.425835 26 C 8.204140 6.826318 4.565632 4.468216 5.452408 27 C 8.640387 7.237801 5.424292 5.331317 6.434573 28 C 8.025575 6.514677 5.238585 5.286735 6.547220 29 C 6.847432 5.174407 4.113145 4.363868 5.716295 30 H 6.570620 4.820087 4.418168 4.773649 6.156514 31 H 8.618889 7.146951 6.185206 6.217998 7.488371 32 H 9.619731 8.294345 6.463982 6.285326 7.312187 33 H 8.913554 7.648176 5.150039 4.945981 5.718678 34 H 6.963103 5.551740 2.819979 2.959720 3.839004 35 C 5.084708 2.707900 2.902693 3.633945 4.850957 36 C 6.461152 4.017794 3.445059 3.644129 4.704096 37 H 6.578086 4.183729 4.285663 4.544706 5.463626 38 H 7.256391 4.880780 4.085533 4.053474 5.160899 39 H 6.904149 4.437156 2.983171 2.896635 3.775664 40 H 4.650330 2.495164 3.842216 4.679321 5.914067 16 17 18 19 20 16 C 0.000000 17 C 1.392416 0.000000 18 C 2.412034 1.390678 0.000000 19 H 3.388808 2.141206 1.082918 0.000000 20 H 2.151311 1.083495 2.145058 2.459021 0.000000 21 H 1.083486 2.151101 3.394091 4.282137 2.480392 22 H 2.150364 3.391536 3.864670 4.947520 4.289545 23 H 3.387387 3.863716 3.395149 4.297470 4.947150 24 C 5.406000 5.191143 4.071102 4.374004 6.119655 25 C 5.226102 5.151035 4.257752 4.675652 6.055954 26 C 6.350780 6.416670 5.615112 6.047045 7.317746 27 C 7.442223 7.508446 6.596348 6.978465 8.448531 28 C 7.572367 7.540600 6.482559 6.786560 8.499774 29 C 6.653453 6.494413 5.347126 5.597207 7.438180 30 H 7.062861 6.832224 5.619857 5.783217 7.754538 31 H 8.554486 8.533566 7.448878 7.722779 9.499979 32 H 8.348342 8.482720 7.624620 8.021540 9.417992 33 H 6.550946 6.701321 6.067535 6.538759 7.548307 34 H 4.455884 4.358142 3.620220 4.092536 5.206679 35 C 5.405778 4.949855 3.759030 3.835545 5.751786 36 C 5.451608 5.326449 4.410119 4.757799 6.201448 37 H 6.079065 5.895066 5.044613 5.286652 6.668279 38 H 6.104213 6.131226 5.227005 5.643048 7.074071 39 H 4.554578 4.614036 3.918300 4.471254 5.525471 40 H 6.411485 5.835912 4.574765 4.440043 6.555086 21 22 23 24 25 21 H 0.000000 22 H 2.479353 0.000000 23 H 4.280488 2.457613 0.000000 24 C 6.443167 5.189504 2.911974 0.000000 25 C 6.170684 4.931949 3.040945 1.398673 0.000000 26 C 7.216073 5.761274 3.979326 2.422823 1.391615 27 C 8.344692 6.687990 4.657759 2.800963 2.412826 28 C 8.550701 6.879332 4.572813 2.423750 2.782766 29 C 7.684970 6.196818 3.779883 1.395929 2.405727 30 H 8.114409 6.669765 4.217245 2.144798 3.387318 31 H 9.534081 7.773167 5.440907 3.402827 3.866466 32 H 9.202934 7.469595 5.567719 3.884572 3.394657 33 H 7.311168 5.939603 4.536725 3.402348 2.147307 34 H 5.353513 4.422166 2.985764 2.158121 1.083419 35 C 6.440843 5.597145 3.625778 3.092099 4.345210 36 C 6.391140 5.224682 3.426736 3.858112 5.014488 37 H 6.954869 5.973531 4.421277 4.891654 6.082346 38 H 7.031394 5.521103 3.538881 3.838835 4.995551 39 H 5.435619 4.238425 2.769709 4.022252 4.952044 40 H 7.450932 6.676298 4.640990 3.568929 4.910874 26 27 28 29 30 26 C 0.000000 27 C 1.392765 0.000000 28 C 2.408966 1.391686 0.000000 29 C 2.778610 2.409943 1.391850 0.000000 30 H 3.863611 3.394079 2.151583 1.085070 0.000000 31 H 3.392671 2.150641 1.083715 2.148644 2.476632 32 H 2.150775 1.083612 2.150706 3.393075 4.290802 33 H 1.083812 2.151029 3.392174 3.862410 4.947390 34 H 2.140567 3.388902 3.866094 3.392989 4.288795 35 C 5.489685 5.672893 4.786569 3.412936 2.929757 36 C 6.041587 6.140033 5.241744 4.013234 3.501108 37 H 7.120481 7.174519 6.201898 4.974510 4.326373 38 H 5.814418 5.701810 4.722428 3.665605 3.097670 39 H 6.022833 6.307732 5.610304 4.438446 4.161856 40 H 5.966701 5.985191 4.950014 3.608356 2.894842 31 32 33 34 35 31 H 0.000000 32 H 2.479777 0.000000 33 H 4.289801 2.478485 0.000000 34 H 4.949794 4.281376 2.459202 0.000000 35 C 5.350273 6.718811 6.442589 4.650475 0.000000 36 C 5.701900 7.122380 6.971591 5.342592 1.512928 37 H 6.568989 8.144475 8.060247 6.384348 2.152984 38 H 5.039543 6.602104 6.775363 5.502170 2.214843 39 H 6.189334 7.288156 6.846657 5.109272 2.171437 40 H 5.366592 6.997786 6.969736 5.320188 1.085791 36 37 38 39 40 36 C 0.000000 37 H 1.094960 0.000000 38 H 1.100504 1.759050 0.000000 39 H 1.094460 1.752277 1.758969 0.000000 40 H 2.233100 2.532194 2.731524 3.118739 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 -0.051439 0.061054 0.762217 2 6 0 -1.773234 0.061445 0.134308 3 6 0 -2.739475 0.827303 0.795919 4 6 0 -4.052296 0.856472 0.337816 5 6 0 -4.415101 0.132671 -0.794195 6 6 0 -3.459606 -0.626998 -1.461891 7 6 0 -2.148096 -0.665825 -0.999595 8 1 0 -1.423163 -1.274448 -1.522880 9 1 0 -3.734508 -1.196693 -2.341514 10 1 0 -5.437024 0.159416 -1.153455 11 1 0 -4.790754 1.449108 0.864611 12 1 0 -2.453235 1.395701 1.670937 13 6 0 0.912573 1.372585 -0.087507 14 6 0 2.309533 1.318466 -0.117356 15 6 0 3.045412 2.366939 -0.662260 16 6 0 2.393768 3.472936 -1.198171 17 6 0 1.002672 3.530910 -1.180508 18 6 0 0.267303 2.491050 -0.622018 19 1 0 -0.813677 2.553672 -0.605489 20 1 0 0.488349 4.386953 -1.600773 21 1 0 2.966483 4.285168 -1.629701 22 1 0 4.127651 2.315188 -0.671546 23 1 0 2.831327 0.455582 0.277806 24 6 0 0.687091 -1.501751 0.052661 25 6 0 1.204280 -1.615812 -1.241862 26 6 0 1.730611 -2.824041 -1.688800 27 6 0 1.748593 -3.932913 -0.846260 28 6 0 1.240922 -3.828479 0.445310 29 6 0 0.718009 -2.617854 0.890502 30 1 0 0.334228 -2.529866 1.901613 31 1 0 1.257651 -4.686290 1.107367 32 1 0 2.162099 -4.872190 -1.194091 33 1 0 2.128607 -2.899417 -2.694069 34 1 0 1.201769 -0.761454 -1.908092 35 6 0 -0.085391 0.321602 2.427474 36 6 0 1.148610 0.592618 3.259786 37 1 0 0.874605 1.102120 4.189445 38 1 0 1.718641 -0.302735 3.550506 39 1 0 1.850391 1.253805 2.741928 40 1 0 -0.934925 -0.137375 2.924036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2968319 0.2867233 0.2002506 ********************************************************************** 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 -- -77.09647 -10.19465 -10.19165 -10.18744 -10.18661 Alpha occ. eigenvalues -- -10.18614 -10.18557 -10.18492 -10.18492 -10.18376 Alpha occ. eigenvalues -- -10.18355 -10.18346 -10.18338 -10.18297 -10.18262 Alpha occ. eigenvalues -- -10.18258 -10.18217 -10.18214 -10.18148 -10.15194 Alpha occ. eigenvalues -- -10.12140 -6.58714 -4.74918 -4.74799 -4.74635 Alpha occ. eigenvalues -- -0.87658 -0.86870 -0.86630 -0.79540 -0.76179 Alpha occ. eigenvalues -- -0.76034 -0.75848 -0.75713 -0.75339 -0.73339 Alpha occ. eigenvalues -- -0.67308 -0.62365 -0.61797 -0.61648 -0.61068 Alpha occ. eigenvalues -- -0.60576 -0.59740 -0.55257 -0.53205 -0.52837 Alpha occ. eigenvalues -- -0.50535 -0.47103 -0.46750 -0.46623 -0.46173 Alpha occ. eigenvalues -- -0.45974 -0.45355 -0.43836 -0.43399 -0.43274 Alpha occ. eigenvalues -- -0.43146 -0.42054 -0.41392 -0.39168 -0.38641 Alpha occ. eigenvalues -- -0.38126 -0.37950 -0.37819 -0.36612 -0.35782 Alpha occ. eigenvalues -- -0.35754 -0.35467 -0.34157 -0.33462 -0.32935 Alpha occ. eigenvalues -- -0.27759 -0.27159 -0.26930 -0.26709 -0.26464 Alpha occ. eigenvalues -- -0.26292 -0.17092 Alpha virt. eigenvalues -- -0.04560 -0.03742 -0.03369 -0.03028 -0.02105 Alpha virt. eigenvalues -- -0.01817 -0.00469 0.00745 0.00976 0.01132 Alpha virt. eigenvalues -- 0.02444 0.02743 0.03015 0.03395 0.03732 Alpha virt. eigenvalues -- 0.04066 0.04478 0.05014 0.05298 0.05518 Alpha virt. eigenvalues -- 0.05674 0.06483 0.06820 0.07108 0.07246 Alpha virt. eigenvalues -- 0.07718 0.08209 0.08403 0.08920 0.09055 Alpha virt. eigenvalues -- 0.09569 0.10040 0.10090 0.10431 0.10848 Alpha virt. eigenvalues -- 0.11029 0.11304 0.11555 0.11753 0.11845 Alpha virt. eigenvalues -- 0.12374 0.12567 0.12927 0.13574 0.13804 Alpha virt. eigenvalues -- 0.13921 0.14261 0.14577 0.14840 0.15240 Alpha virt. eigenvalues -- 0.15278 0.15792 0.16086 0.16317 0.16681 Alpha virt. eigenvalues -- 0.16729 0.16833 0.17219 0.17664 0.17969 Alpha virt. eigenvalues -- 0.18199 0.18434 0.18671 0.18808 0.19314 Alpha virt. eigenvalues -- 0.19389 0.19651 0.20093 0.20353 0.20557 Alpha virt. eigenvalues -- 0.20583 0.21056 0.21145 0.21430 0.21602 Alpha virt. eigenvalues -- 0.21756 0.22026 0.22485 0.22664 0.22992 Alpha virt. eigenvalues -- 0.23032 0.23318 0.23451 0.24298 0.24497 Alpha virt. eigenvalues -- 0.24703 0.24758 0.25122 0.25554 0.25641 Alpha virt. eigenvalues -- 0.26198 0.26312 0.26794 0.27018 0.27289 Alpha virt. eigenvalues -- 0.27391 0.27558 0.27601 0.27861 0.28382 Alpha virt. eigenvalues -- 0.28790 0.29118 0.29314 0.29407 0.29781 Alpha virt. eigenvalues -- 0.30196 0.30797 0.30946 0.31492 0.31676 Alpha virt. eigenvalues -- 0.32002 0.32782 0.33305 0.33568 0.33651 Alpha virt. eigenvalues -- 0.34373 0.34611 0.35121 0.35523 0.36701 Alpha virt. eigenvalues -- 0.37382 0.38269 0.38833 0.39080 0.40031 Alpha virt. eigenvalues -- 0.40882 0.42765 0.43332 0.44494 0.45504 Alpha virt. eigenvalues -- 0.46996 0.47420 0.48204 0.48496 0.49181 Alpha virt. eigenvalues -- 0.49479 0.50274 0.50695 0.50748 0.51173 Alpha virt. eigenvalues -- 0.51314 0.51681 0.52063 0.52097 0.52713 Alpha virt. eigenvalues -- 0.52918 0.53477 0.54102 0.55033 0.55299 Alpha virt. eigenvalues -- 0.55681 0.55924 0.56607 0.56771 0.57121 Alpha virt. eigenvalues -- 0.58112 0.58386 0.58895 0.59120 0.59763 Alpha virt. eigenvalues -- 0.60715 0.61256 0.61448 0.62329 0.62406 Alpha virt. eigenvalues -- 0.62721 0.63500 0.63728 0.64263 0.64402 Alpha virt. eigenvalues -- 0.64707 0.65025 0.65101 0.65338 0.65626 Alpha virt. eigenvalues -- 0.66287 0.66541 0.66956 0.67250 0.67846 Alpha virt. eigenvalues -- 0.67981 0.68177 0.68431 0.68710 0.69186 Alpha virt. eigenvalues -- 0.69628 0.70099 0.70504 0.70615 0.71333 Alpha virt. eigenvalues -- 0.71562 0.72107 0.72437 0.73039 0.73843 Alpha virt. eigenvalues -- 0.74127 0.74440 0.74898 0.75485 0.75646 Alpha virt. eigenvalues -- 0.76006 0.76779 0.76888 0.76991 0.77467 Alpha virt. eigenvalues -- 0.77874 0.78117 0.78633 0.79040 0.79311 Alpha virt. eigenvalues -- 0.79736 0.80121 0.80337 0.80944 0.81285 Alpha virt. eigenvalues -- 0.81489 0.81648 0.81974 0.82013 0.82801 Alpha virt. eigenvalues -- 0.82910 0.83301 0.83528 0.83736 0.83904 Alpha virt. eigenvalues -- 0.84154 0.85167 0.85269 0.86088 0.87300 Alpha virt. eigenvalues -- 0.87798 0.88202 0.89221 0.89887 0.91612 Alpha virt. eigenvalues -- 0.92241 0.92667 0.93608 0.94366 0.95036 Alpha virt. eigenvalues -- 0.95954 0.96165 0.96770 0.97593 0.97706 Alpha virt. eigenvalues -- 0.98837 0.99700 0.99917 1.00728 1.01430 Alpha virt. eigenvalues -- 1.02801 1.03241 1.05399 1.05936 1.07181 Alpha virt. eigenvalues -- 1.07806 1.08432 1.09906 1.12423 1.13404 Alpha virt. eigenvalues -- 1.14131 1.14660 1.15804 1.16562 1.17173 Alpha virt. eigenvalues -- 1.17590 1.18978 1.19590 1.19897 1.20254 Alpha virt. eigenvalues -- 1.21499 1.22717 1.23328 1.23404 1.24636 Alpha virt. eigenvalues -- 1.25144 1.25655 1.26100 1.26977 1.27399 Alpha virt. eigenvalues -- 1.28128 1.29758 1.30138 1.31389 1.32198 Alpha virt. eigenvalues -- 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0.040299 -0.188935 27 C 0.142146 0.068134 -0.005426 0.006860 -0.007890 0.051109 28 C -0.271118 -0.200019 -0.062891 -0.028540 0.011598 -0.059010 29 C 0.135720 0.836147 0.137363 0.022219 -0.032947 0.027410 30 H -0.004361 -0.003238 -0.007720 -0.000286 -0.001221 0.001210 31 H 0.001787 0.000464 -0.000184 0.000019 -0.000008 0.000037 32 H -0.002139 0.000293 -0.000031 -0.000005 0.000008 -0.000030 33 H 0.003075 -0.001048 -0.000252 0.000019 0.000000 0.000089 34 H 0.031269 -0.016598 -0.009294 0.000928 -0.001451 0.013773 35 C -0.092846 -0.003811 0.235960 -0.098417 0.042458 -0.046442 36 C -0.432185 -0.197437 -0.012081 -0.019768 0.003764 -0.011197 37 H 0.042415 0.008605 -0.004830 -0.000880 -0.000261 0.000196 38 H -0.069283 -0.000364 0.004527 -0.000029 0.000319 -0.000684 39 H 0.001836 0.010425 -0.000339 -0.000105 -0.000238 0.000417 40 H -0.035049 0.112399 -0.019170 -0.020821 -0.003300 0.002343 7 8 9 10 11 12 1 P -0.848621 -0.061366 -0.003747 -0.001154 -0.002048 -0.070325 2 C -0.626852 -0.006430 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-0.000014 -0.000001 0.000024 -0.000858 -0.098288 35 C -0.007422 0.000133 0.000172 -0.000273 -0.005900 -0.389255 36 C 0.002268 -0.000072 -0.000039 0.000728 0.000217 0.308006 37 H 0.000008 0.000000 -0.000000 -0.000002 0.000089 -0.010345 38 H 0.000003 0.000000 -0.000000 0.000010 0.000872 0.056055 39 H -0.000066 -0.000005 0.000004 -0.000059 -0.003254 -0.033709 40 H -0.000329 -0.000001 0.000000 -0.000001 -0.000293 -0.077484 25 26 27 28 29 30 1 P 0.187388 -1.000574 0.142146 -0.271118 0.135720 -0.004361 2 C 0.210058 0.246221 0.068134 -0.200019 0.836147 -0.003238 3 C -0.096213 0.032181 -0.005426 -0.062891 0.137363 -0.007720 4 C -0.032541 -0.044545 0.006860 -0.028540 0.022219 -0.000286 5 C -0.016152 0.040299 -0.007890 0.011598 -0.032947 -0.001221 6 C 0.255284 -0.188935 0.051109 -0.059010 0.027410 0.001210 7 C -0.117832 0.209735 -0.113443 0.346961 -0.701584 -0.009195 8 H -0.029133 0.050823 -0.005769 0.004884 -0.003131 -0.000167 9 H 0.000382 0.000521 0.000076 -0.000124 0.000266 0.000000 10 H -0.000107 -0.000039 0.000001 0.000003 0.000005 -0.000000 11 H 0.000175 0.000029 -0.000003 -0.000001 -0.000032 -0.000000 12 H 0.000786 0.001322 -0.000281 0.000226 -0.000912 -0.000100 13 C -0.339610 -0.193780 -0.113523 0.187264 -0.357879 0.002178 14 C 0.286619 -0.075218 0.044346 0.010465 0.028302 0.001298 15 C 0.098874 0.141520 0.041557 -0.020565 0.254669 -0.000599 16 C 0.034991 -0.013215 -0.004044 0.008992 -0.012667 -0.000109 17 C -0.051512 0.105427 0.004406 -0.010831 0.019088 -0.000357 18 C 0.060765 0.100400 -0.027143 0.057302 -0.103036 -0.001750 19 H -0.006385 -0.002635 -0.000024 -0.000622 -0.003170 -0.000004 20 H -0.000069 0.000051 -0.000001 -0.000003 -0.000017 -0.000000 21 H 0.000165 -0.000098 0.000008 -0.000006 0.000049 0.000000 22 H -0.002064 -0.000499 -0.000119 -0.000013 -0.000587 -0.000000 23 H 0.003465 -0.009397 -0.001476 -0.006792 -0.009850 -0.000167 24 C -1.077492 0.718231 -1.128201 0.975025 -2.478975 -0.091438 25 C 7.934734 -2.161010 0.627428 -0.883621 0.962226 0.037626 26 C -2.161010 8.469956 -0.272627 0.756979 -0.830711 -0.023091 27 C 0.627428 -0.272627 5.783709 -0.231334 0.834932 0.037967 28 C -0.883621 0.756979 -0.231334 7.809176 -2.269058 -0.072743 29 C 0.962226 -0.830711 0.834932 -2.269058 9.426303 0.433727 30 H 0.037626 -0.023091 0.037967 -0.072743 0.433727 0.543709 31 H -0.001075 0.018441 -0.068356 0.432260 -0.050936 -0.003863 32 H 0.000899 -0.052526 0.440002 -0.064096 0.018498 -0.000411 33 H -0.045701 0.434780 -0.077288 0.020605 -0.009566 0.000101 34 H 0.532596 -0.173361 0.032730 -0.023454 0.029884 0.000248 35 C 0.188599 0.040956 0.044954 -0.013896 0.248013 0.023306 36 C -0.088351 -0.000362 -0.022512 0.073028 -0.120054 0.000385 37 H 0.000747 -0.000684 0.000294 -0.000417 0.000053 0.000233 38 H -0.005864 0.008472 -0.005003 -0.012556 -0.006404 -0.001773 39 H 0.004857 -0.001836 0.001022 -0.001157 0.012495 0.000099 40 H 0.006201 0.000571 0.000644 0.002040 0.024269 -0.000145 31 32 33 34 35 36 1 P 0.001787 -0.002139 0.003075 0.031269 -0.092846 -0.432185 2 C 0.000464 0.000293 -0.001048 -0.016598 -0.003811 -0.197437 3 C -0.000184 -0.000031 -0.000252 -0.009294 0.235960 -0.012081 4 C 0.000019 -0.000005 0.000019 0.000928 -0.098417 -0.019768 5 C -0.000008 0.000008 0.000000 -0.001451 0.042458 0.003764 6 C 0.000037 -0.000030 0.000089 0.013773 -0.046442 -0.011197 7 C -0.000293 -0.000101 0.000305 -0.001857 -0.004389 0.030866 8 H -0.000019 0.000014 -0.000077 -0.002739 -0.002674 0.000420 9 H -0.000000 -0.000000 -0.000000 0.000014 0.000075 0.000009 10 H 0.000000 -0.000000 0.000000 0.000000 0.000007 0.000001 11 H -0.000000 -0.000000 -0.000000 -0.000000 0.000295 -0.000044 12 H -0.000000 0.000000 -0.000000 -0.000025 0.031625 0.004582 13 C -0.000277 -0.000104 0.001303 -0.003606 -0.383426 0.248727 14 C 0.000332 0.000278 -0.000680 0.031074 0.075464 -0.018690 15 C 0.000096 -0.000029 -0.000399 -0.017130 0.093187 -0.058879 16 C 0.000000 0.000004 -0.000061 0.002950 0.001266 0.016368 17 C -0.000005 -0.000001 -0.000075 -0.012339 0.120443 -0.012937 18 C -0.000012 0.000043 0.000119 0.001411 0.141158 0.017046 19 H -0.000000 -0.000000 0.000000 0.000005 -0.007422 0.002268 20 H -0.000000 0.000000 -0.000000 -0.000014 0.000133 -0.000072 21 H 0.000000 -0.000000 0.000000 -0.000001 0.000172 -0.000039 22 H -0.000000 0.000000 -0.000001 0.000024 -0.000273 0.000728 23 H -0.000009 -0.000001 0.000006 -0.000858 -0.005900 0.000217 24 C 0.007725 0.000151 0.015538 -0.098288 -0.389255 0.308006 25 C -0.001075 0.000899 -0.045701 0.532596 0.188599 -0.088351 26 C 0.018441 -0.052526 0.434780 -0.173361 0.040956 -0.000362 27 C -0.068356 0.440002 -0.077288 0.032730 0.044954 -0.022512 28 C 0.432260 -0.064096 0.020605 -0.023454 -0.013896 0.073028 29 C -0.050936 0.018498 -0.009566 0.029884 0.248013 -0.120054 30 H -0.003863 -0.000411 0.000101 0.000248 0.023306 0.000385 31 H 0.564773 -0.005281 -0.000352 0.000095 0.000548 -0.000493 32 H -0.005281 0.565100 -0.005022 -0.000428 0.000018 0.000020 33 H -0.000352 -0.005022 0.563387 -0.003339 0.000119 -0.000042 34 H 0.000095 -0.000428 -0.003339 0.548150 -0.001810 -0.000147 35 C 0.000548 0.000018 0.000119 -0.001810 6.327897 -0.142011 36 C -0.000493 0.000020 -0.000042 -0.000147 -0.142011 5.985156 37 H 0.000000 0.000000 0.000000 0.000004 -0.067618 0.407635 38 H -0.000029 -0.000000 -0.000001 -0.000046 -0.115297 0.490187 39 H 0.000001 -0.000000 0.000000 0.000002 -0.007281 0.358743 40 H 0.000007 0.000000 0.000000 -0.000019 0.419405 -0.080910 37 38 39 40 1 P 0.042415 -0.069283 0.001836 -0.035049 2 C 0.008605 -0.000364 0.010425 0.112399 3 C -0.004830 0.004527 -0.000339 -0.019170 4 C -0.000880 -0.000029 -0.000105 -0.020821 5 C -0.000261 0.000319 -0.000238 -0.003300 6 C 0.000196 -0.000684 0.000417 0.002343 7 C -0.000821 -0.000709 -0.001343 -0.014345 8 H 0.000001 0.000002 -0.000002 0.000046 9 H -0.000000 0.000000 -0.000000 -0.000002 10 H -0.000000 0.000000 -0.000000 -0.000001 11 H -0.000000 0.000000 0.000000 0.000034 12 H -0.000196 0.000186 -0.000177 -0.000963 13 C -0.014739 0.023071 -0.030413 -0.018011 14 C 0.004080 -0.018721 0.019134 0.014178 15 C -0.003669 -0.001858 0.036740 0.005452 16 C -0.000066 -0.000930 0.002476 -0.000565 17 C -0.000166 0.003198 -0.008220 -0.002724 18 C -0.000524 0.000726 0.002223 -0.005083 19 H 0.000008 0.000003 -0.000066 -0.000329 20 H 0.000000 0.000000 -0.000005 -0.000001 21 H -0.000000 -0.000000 0.000004 0.000000 22 H -0.000002 0.000010 -0.000059 -0.000001 23 H 0.000089 0.000872 -0.003254 -0.000293 24 C -0.010345 0.056055 -0.033709 -0.077484 25 C 0.000747 -0.005864 0.004857 0.006201 26 C -0.000684 0.008472 -0.001836 0.000571 27 C 0.000294 -0.005003 0.001022 0.000644 28 C -0.000417 -0.012556 -0.001157 0.002040 29 C 0.000053 -0.006404 0.012495 0.024269 30 H 0.000233 -0.001773 0.000099 -0.000145 31 H 0.000000 -0.000029 0.000001 0.000007 32 H 0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000001 0.000000 0.000000 34 H 0.000004 -0.000046 0.000002 -0.000019 35 C -0.067618 -0.115297 -0.007281 0.419405 36 C 0.407635 0.490187 0.358743 -0.080910 37 H 0.603893 -0.049463 -0.023104 -0.007734 38 H -0.049463 0.642569 -0.046651 -0.002760 39 H -0.023104 -0.046651 0.572453 0.007178 40 H -0.007734 -0.002760 0.007178 0.597263 Mulliken charges: 1 1 P 1.635051 2 C 0.391475 3 C -0.355342 4 C -0.394427 5 C -0.077290 6 C -0.201924 7 C -0.259537 8 H 0.143549 9 H 0.104919 10 H 0.106379 11 H 0.105246 12 H 0.140819 13 C 0.999072 14 C -0.419584 15 C -0.466042 16 C -0.017425 17 C -0.549111 18 C -0.339062 19 H 0.143488 20 H 0.105127 21 H 0.105135 22 H 0.105405 23 H 0.141375 24 C 1.002502 25 C -0.480131 26 C -0.331773 27 C -0.077861 28 C -0.463943 29 C -0.460120 30 H 0.140649 31 H 0.104607 32 H 0.104878 33 H 0.104458 34 H 0.141646 35 C -0.653291 36 C -0.729944 37 H 0.117267 38 H 0.108228 39 H 0.127853 40 H 0.097682 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.635051 2 C 0.391475 3 C -0.214523 4 C -0.289182 5 C 0.029089 6 C -0.097005 7 C -0.115988 13 C 0.999072 14 C -0.278209 15 C -0.360637 16 C 0.087710 17 C -0.443985 18 C -0.195574 24 C 1.002502 25 C -0.338485 26 C -0.227316 27 C 0.027017 28 C -0.359336 29 C -0.319471 35 C -0.555609 36 C -0.376596 Electronic spatial extent (au): = 6214.1866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1921 Y= -0.7349 Z= -3.6862 Tot= 3.7637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.1766 YY= -121.7830 ZZ= -135.5514 XY= -2.4420 XZ= -1.7438 YZ= -2.8195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9937 YY= 3.3873 ZZ= -10.3811 XY= -2.4420 XZ= -1.7438 YZ= -2.8195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0747 YYY= -14.1636 ZZZ= -27.6234 XYY= 29.3739 XXY= 23.5841 XXZ= -23.0539 XZZ= -6.0722 YZZ= -18.2599 YYZ= -23.8633 XYZ= -9.8401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3333.2887 YYYY= -3234.6477 ZZZZ= -1610.5715 XXXY= 14.8050 XXXZ= 22.9135 YYYX= -68.3632 YYYZ= -106.9189 ZZZX= -19.5113 ZZZY= 15.5773 XXYY= -1157.3294 XXZZ= -860.3022 YYZZ= -815.1898 XXYZ= 30.6910 YYXZ= -65.1796 ZZXY= -8.5299 N-N= 1.713417567421D+03 E-N=-6.033329314239D+03 KE= 1.111092550947D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-311+G(2d,p)\C20H19P1\ANZOVINO\24-S ep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydr ofuran)\\C20H19P triethylphosphonium ylide THF\\0,1\P,0.0389453443,-0. 1597402312,0.0145384021\C,-0.1123956152,-0.0507177498,1.837738859\C,0. 9983758012,-0.3537747548,2.63286907\C,0.9182356569,-0.2704994412,4.018 816861\C,-0.267099379,0.1292502943,4.6288549358\C,-1.3749510879,0.4382 269534,3.8458579221\C,-1.3002379127,0.3458350829,2.459796567\H,-2.1765 859924,0.5750478021,1.8688217056\H,-2.3027875701,0.7462811292,4.312849 9007\H,-0.3276590035,0.1984818917,5.708507308\H,1.7849979511,-0.514645 7288,4.6214494145\H,1.9212564323,-0.6563804637,2.1560175592\C,0.527921 3907,1.4764502235,-0.6601814044\C,0.3047824295,1.7833203355,-2.0060471 33\C,0.7749164078,2.977354458,-2.5454821748\C,1.4582192512,3.885057648 9,-1.7428364784\C,1.6770238873,3.5913305172,-0.3994556896\C,1.22150051 83,2.3915933628,0.1363750302\H,1.4075148904,2.1711561978,1.1801743231\ H,2.2039951386,4.2959778815,0.2327904332\H,1.8168556308,4.8180749427,- 2.1609269565\H,0.6017293242,3.1985544042,-3.591944872\H,-0.2427169379, 1.0962820446,-2.6394626915\C,-1.7262362482,-0.3246344408,-0.5755443709 \C,-2.6042088876,0.7492160771,-0.7552522761\C,-3.906850409,0.531412893 2,-1.1937496296\C,-4.347435628,-0.7626562183,-1.4603296127\C,-3.480120 338,-1.8375250636,-1.2894198195\C,-2.1768856402,-1.6162063732,-0.85370 94441\H,-1.4943736837,-2.451047859,-0.732905153\H,-3.8155286746,-2.846 0867145,-1.5009467459\H,-5.3608265013,-0.9306996039,-1.8053167843\H,-4 .577392525,1.3720300582,-1.3293388234\H,-2.2756180484,1.7623026242,-0. 5565527644\C,1.1885336932,-1.3342134374,-0.361199819\C,1.7335529071,-1 .5595807701,-1.7544386958\H,2.7036581625,-2.0649406734,-1.7049917635\H ,1.0953721804,-2.1717891675,-2.4094470182\H,1.904961204,-0.6155053224, -2.2809203419\H,1.1882845422,-2.1793444159,0.3204861626\\Version=ES64L -G16RevC.01\State=1-A\HF=-1115.1173639\RMSD=4.412e-09\RMSF=1.119e-06\D ipole=-1.0400506,0.9637111,0.4268192\Quadrupole=-2.0621586,-1.8496697, 3.9118282,4.647844,4.2408698,-2.1839659\PG=C01 [X(C20H19P1)]\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 1 days 15 hours 6 minutes 20.7 seconds. Elapsed time: 0 days 2 hours 27 minutes 43.5 seconds. File lengths (MBytes): RWF= 463 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 14:00:34 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-1704971/409574/Gau-76018.chk" ------------------------------------- C20H19P triethylphosphonium ylide THF ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,0.0389453443,-0.1597402312,0.0145384021 C,0,-0.1123956152,-0.0507177498,1.837738859 C,0,0.9983758012,-0.3537747548,2.63286907 C,0,0.9182356569,-0.2704994412,4.018816861 C,0,-0.267099379,0.1292502943,4.6288549358 C,0,-1.3749510879,0.4382269534,3.8458579221 C,0,-1.3002379127,0.3458350829,2.459796567 H,0,-2.1765859924,0.5750478021,1.8688217056 H,0,-2.3027875701,0.7462811292,4.3128499007 H,0,-0.3276590035,0.1984818917,5.708507308 H,0,1.7849979511,-0.5146457288,4.6214494145 H,0,1.9212564323,-0.6563804637,2.1560175592 C,0,0.5279213907,1.4764502235,-0.6601814044 C,0,0.3047824295,1.7833203355,-2.006047133 C,0,0.7749164078,2.977354458,-2.5454821748 C,0,1.4582192512,3.8850576489,-1.7428364784 C,0,1.6770238873,3.5913305172,-0.3994556896 C,0,1.2215005183,2.3915933628,0.1363750302 H,0,1.4075148904,2.1711561978,1.1801743231 H,0,2.2039951386,4.2959778815,0.2327904332 H,0,1.8168556308,4.8180749427,-2.1609269565 H,0,0.6017293242,3.1985544042,-3.591944872 H,0,-0.2427169379,1.0962820446,-2.6394626915 C,0,-1.7262362482,-0.3246344408,-0.5755443709 C,0,-2.6042088876,0.7492160771,-0.7552522761 C,0,-3.906850409,0.5314128932,-1.1937496296 C,0,-4.347435628,-0.7626562183,-1.4603296127 C,0,-3.480120338,-1.8375250636,-1.2894198195 C,0,-2.1768856402,-1.6162063732,-0.8537094441 H,0,-1.4943736837,-2.451047859,-0.732905153 H,0,-3.8155286746,-2.8460867145,-1.5009467459 H,0,-5.3608265013,-0.9306996039,-1.8053167843 H,0,-4.577392525,1.3720300582,-1.3293388234 H,0,-2.2756180484,1.7623026242,-0.5565527644 C,0,1.1885336932,-1.3342134374,-0.361199819 C,0,1.7335529071,-1.5595807701,-1.7544386958 H,0,2.7036581625,-2.0649406734,-1.7049917635 H,0,1.0953721804,-2.1717891675,-2.4094470182 H,0,1.904961204,-0.6155053224,-2.2809203419 H,0,1.1882845422,-2.1793444159,0.3204861626 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8327 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.8362 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.8685 calculate D2E/DX2 analytically ! ! R4 R(1,35) 1.6859 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3992 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3983 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3908 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.082 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3917 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0835 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3914 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0836 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3911 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3983 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.3975 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.392 calculate D2E/DX2 analytically ! ! R19 R(14,23) 1.083 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3911 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0835 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3924 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3907 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0835 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.0829 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.3987 calculate D2E/DX2 analytically ! ! R28 R(24,29) 1.3959 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3916 calculate D2E/DX2 analytically ! ! R30 R(25,34) 1.0834 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.3928 calculate D2E/DX2 analytically ! ! R32 R(26,33) 1.0838 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.3917 calculate D2E/DX2 analytically ! ! R34 R(27,32) 1.0836 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.3918 calculate D2E/DX2 analytically ! ! R36 R(28,31) 1.0837 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.0851 calculate D2E/DX2 analytically ! ! R38 R(35,36) 1.5129 calculate D2E/DX2 analytically ! ! R39 R(35,40) 1.0858 calculate D2E/DX2 analytically ! ! R40 R(36,37) 1.095 calculate D2E/DX2 analytically ! ! R41 R(36,38) 1.1005 calculate D2E/DX2 analytically ! ! R42 R(36,39) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.5444 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 103.9695 calculate D2E/DX2 analytically ! ! A3 A(2,1,35) 108.6309 calculate D2E/DX2 analytically ! ! A4 A(13,1,24) 102.367 calculate D2E/DX2 analytically ! ! A5 A(13,1,35) 110.9345 calculate D2E/DX2 analytically ! ! A6 A(24,1,35) 120.8193 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.135 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.9774 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.8807 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5027 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.1594 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 120.3378 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2043 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.6474 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1478 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6868 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.1784 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.1347 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2112 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1625 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.6252 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.5112 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.3539 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.1318 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 120.4468 calculate D2E/DX2 analytically ! ! A26 A(1,13,18) 120.4138 calculate D2E/DX2 analytically ! ! A27 A(14,13,18) 118.9527 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 120.486 calculate D2E/DX2 analytically ! ! A29 A(13,14,23) 120.2889 calculate D2E/DX2 analytically ! ! A30 A(15,14,23) 119.2238 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 120.1332 calculate D2E/DX2 analytically ! ! A32 A(14,15,22) 119.6959 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 120.1701 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 119.7503 calculate D2E/DX2 analytically ! ! A35 A(15,16,21) 120.1221 calculate D2E/DX2 analytically ! ! A36 A(17,16,21) 120.1275 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 120.1487 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.1465 calculate D2E/DX2 analytically ! ! A39 A(18,17,20) 119.7048 calculate D2E/DX2 analytically ! ! A40 A(13,18,17) 120.5225 calculate D2E/DX2 analytically ! ! A41 A(13,18,19) 120.0889 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 119.3885 calculate D2E/DX2 analytically ! ! A43 A(1,24,25) 124.4602 calculate D2E/DX2 analytically ! ! A44 A(1,24,29) 116.7158 calculate D2E/DX2 analytically ! ! A45 A(25,24,29) 118.8238 calculate D2E/DX2 analytically ! ! A46 A(24,25,26) 120.5245 calculate D2E/DX2 analytically ! ! A47 A(24,25,34) 120.2635 calculate D2E/DX2 analytically ! ! A48 A(26,25,34) 119.2118 calculate D2E/DX2 analytically ! ! A49 A(25,26,27) 120.1221 calculate D2E/DX2 analytically ! ! A50 A(25,26,33) 119.8123 calculate D2E/DX2 analytically ! ! A51 A(27,26,33) 120.0654 calculate D2E/DX2 analytically ! ! A52 A(26,27,28) 119.7995 calculate D2E/DX2 analytically ! ! A53 A(26,27,32) 120.0571 calculate D2E/DX2 analytically ! ! A54 A(28,27,32) 120.1424 calculate D2E/DX2 analytically ! ! A55 A(27,28,29) 119.9449 calculate D2E/DX2 analytically ! ! A56 A(27,28,31) 120.1281 calculate D2E/DX2 analytically ! ! A57 A(29,28,31) 119.9259 calculate D2E/DX2 analytically ! ! A58 A(24,29,28) 120.7825 calculate D2E/DX2 analytically ! ! A59 A(24,29,30) 119.119 calculate D2E/DX2 analytically ! ! A60 A(28,29,30) 120.0971 calculate D2E/DX2 analytically ! ! A61 A(1,35,36) 123.6879 calculate D2E/DX2 analytically ! ! A62 A(1,35,40) 113.7137 calculate D2E/DX2 analytically ! ! A63 A(36,35,40) 117.5353 calculate D2E/DX2 analytically ! ! A64 A(35,36,37) 110.2629 calculate D2E/DX2 analytically ! ! A65 A(35,36,38) 114.9651 calculate D2E/DX2 analytically ! ! A66 A(35,36,39) 111.7719 calculate D2E/DX2 analytically ! ! A67 A(37,36,38) 106.4933 calculate D2E/DX2 analytically ! ! A68 A(37,36,39) 106.3248 calculate D2E/DX2 analytically ! ! A69 A(38,36,39) 106.5211 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -91.9169 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 87.1189 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) 159.2688 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,7) -21.6954 calculate D2E/DX2 analytically ! ! D5 D(35,1,2,3) 29.4016 calculate D2E/DX2 analytically ! ! D6 D(35,1,2,7) -151.5626 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -159.6521 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) 25.366 calculate D2E/DX2 analytically ! ! D9 D(24,1,13,14) -49.77 calculate D2E/DX2 analytically ! ! D10 D(24,1,13,18) 135.2481 calculate D2E/DX2 analytically ! ! D11 D(35,1,13,14) 80.4295 calculate D2E/DX2 analytically ! ! D12 D(35,1,13,18) -94.5524 calculate D2E/DX2 analytically ! ! D13 D(2,1,24,25) 82.3666 calculate D2E/DX2 analytically ! ! D14 D(2,1,24,29) -97.8297 calculate D2E/DX2 analytically ! ! D15 D(13,1,24,25) -31.6792 calculate D2E/DX2 analytically ! ! D16 D(13,1,24,29) 148.1245 calculate D2E/DX2 analytically ! ! D17 D(35,1,24,25) -155.5099 calculate D2E/DX2 analytically ! ! D18 D(35,1,24,29) 24.2938 calculate D2E/DX2 analytically ! ! D19 D(2,1,35,36) -170.4394 calculate D2E/DX2 analytically ! ! D20 D(2,1,35,40) 35.4493 calculate D2E/DX2 analytically ! ! D21 D(13,1,35,36) -49.9777 calculate D2E/DX2 analytically ! ! D22 D(13,1,35,40) 155.911 calculate D2E/DX2 analytically ! ! D23 D(24,1,35,36) 69.7077 calculate D2E/DX2 analytically ! ! D24 D(24,1,35,40) -84.4036 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 179.5054 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,12) -0.6346 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) 0.4395 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,12) -179.7005 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) -178.9855 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,8) 1.646 calculate D2E/DX2 analytically ! ! D31 D(3,2,7,6) 0.0527 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,8) -179.3158 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -0.6509 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,11) 179.5983 calculate D2E/DX2 analytically ! ! D35 D(12,3,4,5) 179.4907 calculate D2E/DX2 analytically ! ! D36 D(12,3,4,11) -0.2601 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 0.3631 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,10) -179.7115 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,6) -179.8873 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,10) 0.0381 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) 0.1281 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,9) 179.7462 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,7) -179.7974 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,9) -0.1792 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,2) -0.3362 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) 179.0399 calculate D2E/DX2 analytically ! ! D47 D(9,6,7,2) -179.9564 calculate D2E/DX2 analytically ! ! D48 D(9,6,7,8) -0.5802 calculate D2E/DX2 analytically ! ! D49 D(1,13,14,15) -174.5916 calculate D2E/DX2 analytically ! ! D50 D(1,13,14,23) 5.8337 calculate D2E/DX2 analytically ! ! D51 D(18,13,14,15) 0.463 calculate D2E/DX2 analytically ! ! D52 D(18,13,14,23) -179.1117 calculate D2E/DX2 analytically ! ! D53 D(1,13,18,17) 175.3585 calculate D2E/DX2 analytically ! ! D54 D(1,13,18,19) -4.7343 calculate D2E/DX2 analytically ! ! D55 D(14,13,18,17) 0.3022 calculate D2E/DX2 analytically ! ! D56 D(14,13,18,19) -179.7906 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) -0.8031 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,22) 179.508 calculate D2E/DX2 analytically ! ! D59 D(23,14,15,16) 178.7761 calculate D2E/DX2 analytically ! ! D60 D(23,14,15,22) -0.9128 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) 0.3728 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,21) -179.4901 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,17) -179.9398 calculate D2E/DX2 analytically ! ! D64 D(22,15,16,21) 0.1973 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,18) 0.3899 calculate D2E/DX2 analytically ! ! D66 D(15,16,17,20) -179.6832 calculate D2E/DX2 analytically ! ! D67 D(21,16,17,18) -179.7472 calculate D2E/DX2 analytically ! ! D68 D(21,16,17,20) 0.1797 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,13) -0.7303 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) 179.3618 calculate D2E/DX2 analytically ! ! D71 D(20,17,18,13) 179.3424 calculate D2E/DX2 analytically ! ! D72 D(20,17,18,19) -0.5654 calculate D2E/DX2 analytically ! ! D73 D(1,24,25,26) -179.7092 calculate D2E/DX2 analytically ! ! D74 D(1,24,25,34) 0.4555 calculate D2E/DX2 analytically ! ! D75 D(29,24,25,26) 0.491 calculate D2E/DX2 analytically ! ! D76 D(29,24,25,34) -179.3443 calculate D2E/DX2 analytically ! ! D77 D(1,24,29,28) 179.5414 calculate D2E/DX2 analytically ! ! D78 D(1,24,29,30) -0.8952 calculate D2E/DX2 analytically ! ! D79 D(25,24,29,28) -0.6434 calculate D2E/DX2 analytically ! ! D80 D(25,24,29,30) 178.92 calculate D2E/DX2 analytically ! ! D81 D(24,25,26,27) -0.1108 calculate D2E/DX2 analytically ! ! D82 D(24,25,26,33) -179.9837 calculate D2E/DX2 analytically ! ! D83 D(34,25,26,27) 179.7262 calculate D2E/DX2 analytically ! ! D84 D(34,25,26,33) -0.1467 calculate D2E/DX2 analytically ! ! D85 D(25,26,27,28) -0.1272 calculate D2E/DX2 analytically ! ! D86 D(25,26,27,32) -179.7687 calculate D2E/DX2 analytically ! ! D87 D(33,26,27,28) 179.7454 calculate D2E/DX2 analytically ! ! D88 D(33,26,27,32) 0.1039 calculate D2E/DX2 analytically ! ! D89 D(26,27,28,29) -0.0226 calculate D2E/DX2 analytically ! ! D90 D(26,27,28,31) -179.6347 calculate D2E/DX2 analytically ! ! D91 D(32,27,28,29) 179.6185 calculate D2E/DX2 analytically ! ! D92 D(32,27,28,31) 0.0064 calculate D2E/DX2 analytically ! ! D93 D(27,28,29,24) 0.4141 calculate D2E/DX2 analytically ! ! D94 D(27,28,29,30) -179.1451 calculate D2E/DX2 analytically ! ! D95 D(31,28,29,24) -179.973 calculate D2E/DX2 analytically ! ! D96 D(31,28,29,30) 0.4678 calculate D2E/DX2 analytically ! ! D97 D(1,35,36,37) 157.9563 calculate D2E/DX2 analytically ! ! D98 D(1,35,36,38) -81.666 calculate D2E/DX2 analytically ! ! D99 D(1,35,36,39) 39.9162 calculate D2E/DX2 analytically ! ! D100 D(40,35,36,37) -48.8403 calculate D2E/DX2 analytically ! ! D101 D(40,35,36,38) 71.5374 calculate D2E/DX2 analytically ! ! D102 D(40,35,36,39) -166.8804 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 0.038945 -0.159740 0.014538 2 6 0 -0.112396 -0.050718 1.837739 3 6 0 0.998376 -0.353775 2.632869 4 6 0 0.918236 -0.270499 4.018817 5 6 0 -0.267099 0.129250 4.628855 6 6 0 -1.374951 0.438227 3.845858 7 6 0 -1.300238 0.345835 2.459797 8 1 0 -2.176586 0.575048 1.868822 9 1 0 -2.302788 0.746281 4.312850 10 1 0 -0.327659 0.198482 5.708507 11 1 0 1.784998 -0.514646 4.621449 12 1 0 1.921256 -0.656380 2.156018 13 6 0 0.527921 1.476450 -0.660181 14 6 0 0.304782 1.783320 -2.006047 15 6 0 0.774916 2.977354 -2.545482 16 6 0 1.458219 3.885058 -1.742836 17 6 0 1.677024 3.591331 -0.399456 18 6 0 1.221501 2.391593 0.136375 19 1 0 1.407515 2.171156 1.180174 20 1 0 2.203995 4.295978 0.232790 21 1 0 1.816856 4.818075 -2.160927 22 1 0 0.601729 3.198554 -3.591945 23 1 0 -0.242717 1.096282 -2.639463 24 6 0 -1.726236 -0.324634 -0.575544 25 6 0 -2.604209 0.749216 -0.755252 26 6 0 -3.906850 0.531413 -1.193750 27 6 0 -4.347436 -0.762656 -1.460330 28 6 0 -3.480120 -1.837525 -1.289420 29 6 0 -2.176886 -1.616206 -0.853709 30 1 0 -1.494374 -2.451048 -0.732905 31 1 0 -3.815529 -2.846087 -1.500947 32 1 0 -5.360827 -0.930700 -1.805317 33 1 0 -4.577393 1.372030 -1.329339 34 1 0 -2.275618 1.762303 -0.556553 35 6 0 1.188534 -1.334213 -0.361200 36 6 0 1.733553 -1.559581 -1.754439 37 1 0 2.703658 -2.064941 -1.704992 38 1 0 1.095372 -2.171789 -2.409447 39 1 0 1.904961 -0.615505 -2.280920 40 1 0 1.188285 -2.179344 0.320486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832717 0.000000 3 C 2.795320 1.399246 0.000000 4 C 4.101178 2.422314 1.390758 0.000000 5 C 4.633476 2.801187 2.412198 1.391749 0.000000 6 C 4.127430 2.421912 2.780520 2.406432 1.391361 7 C 2.833426 1.398277 2.408949 2.780654 2.412281 8 H 2.981084 2.157181 3.395123 3.862040 3.385655 9 H 4.977958 3.399882 3.863954 3.390470 2.150491 10 H 5.716993 3.884751 3.394541 2.151105 1.083563 11 H 4.939462 3.400643 2.144553 1.083536 2.150758 12 H 2.894077 2.145663 1.081973 2.150576 3.394266 13 C 1.836155 2.996974 3.796740 5.009711 5.515515 14 C 2.815834 4.279302 5.154395 6.394802 6.861845 15 C 4.115425 5.400849 6.161305 7.325238 7.789006 16 C 4.632828 5.547763 6.109497 7.124387 7.594818 17 C 4.114028 4.633743 5.021893 5.916977 6.406990 18 C 2.814709 3.261718 3.717434 4.717209 5.245617 19 H 2.943598 2.771145 2.941597 3.776105 4.343629 20 H 4.958679 5.180279 5.369739 6.069587 6.541660 21 H 5.715965 6.589118 7.099184 8.055454 8.510528 22 H 4.959999 6.367826 7.178069 8.370078 8.817995 23 H 2.949686 4.623627 5.607179 6.895549 7.332407 24 C 1.868490 2.916067 4.209308 5.301351 5.424100 25 C 2.899145 3.684105 5.067008 6.019898 5.902122 26 C 4.184132 4.891491 6.283933 7.148102 6.878390 27 C 4.666806 5.414765 6.745306 7.615153 7.383956 28 C 4.110851 4.930859 6.135372 7.069546 7.015532 29 C 2.790171 3.735876 4.881828 5.927244 6.062377 30 H 2.856542 3.778844 4.684100 5.757980 6.075575 31 H 4.936610 5.716127 6.817164 7.714270 7.682347 32 H 5.750112 6.449205 7.776232 8.589704 8.274546 33 H 5.046078 5.656040 7.054551 7.842359 7.458096 34 H 3.062286 3.701244 5.036788 5.938602 5.795641 35 C 1.685859 2.859215 3.156243 4.515429 5.400115 36 C 2.821441 4.311373 4.609005 5.971344 6.899362 37 H 3.699631 4.953604 4.965190 6.258573 7.331950 38 H 3.322662 4.898595 5.360927 6.705882 7.529197 39 H 2.993137 4.620830 5.003571 6.385871 7.281312 40 H 2.343797 2.919739 2.952268 4.170643 5.099980 6 7 8 9 10 6 C 0.000000 7 C 1.391145 0.000000 8 H 2.137758 1.081562 0.000000 9 H 1.083448 2.144591 2.453268 0.000000 10 H 2.150293 3.394369 4.278261 2.479733 0.000000 11 H 3.390396 3.864175 4.945557 4.288958 2.480638 12 H 3.862475 3.387439 4.288497 4.945901 4.290524 13 C 5.000322 3.788762 3.810872 5.768631 6.551749 14 C 6.235028 4.958449 4.757281 6.913995 7.901015 15 C 7.205437 6.023618 5.828252 7.841344 8.778733 16 C 7.151294 6.147951 6.100168 7.788994 8.503101 17 C 6.105678 5.250967 5.393825 6.792572 7.268933 18 C 4.931274 3.992816 4.224713 5.707066 6.185329 19 H 4.225048 3.507300 3.983413 5.060659 5.235272 20 H 6.383209 5.730867 5.975902 7.039767 7.292614 21 H 8.090251 7.146208 7.084471 8.686815 9.373771 22 H 8.176037 6.955506 6.664968 8.771297 9.816446 23 H 6.616221 5.261555 4.933170 7.259548 8.396539 24 C 4.500462 3.137563 2.643325 5.037427 6.459023 25 C 4.772631 3.492792 2.664387 5.077059 6.875040 26 C 5.640642 4.491911 3.517821 5.739497 7.782198 27 C 6.199469 5.087392 4.193482 6.307700 8.274939 28 C 5.998488 4.855468 4.182607 6.280732 7.940675 29 C 5.191313 3.949359 3.494821 5.682476 7.055170 30 H 5.415463 4.248951 4.048660 6.027942 7.062084 31 H 6.732864 5.674728 5.074016 6.999552 8.568014 32 H 7.049606 6.025704 5.089789 7.042431 9.114021 33 H 6.157133 5.113743 4.077657 6.115528 8.304741 34 H 4.684613 3.472191 2.702188 4.974346 6.744706 35 C 5.235679 4.120020 4.465681 6.193910 6.441222 36 C 6.709497 5.531209 5.742285 7.643365 7.939455 37 H 7.328904 6.260071 6.599884 8.317565 8.322976 38 H 7.214120 5.982216 6.046024 8.077865 8.575802 39 H 7.028911 5.802747 5.941111 7.939611 8.335354 40 H 5.084300 4.140764 4.615883 6.056883 6.081358 11 12 13 14 15 11 H 0.000000 12 H 2.473259 0.000000 13 C 5.782761 3.797542 0.000000 14 C 7.169058 5.088016 1.398326 0.000000 15 C 8.036121 6.051630 2.422412 1.392025 0.000000 16 C 7.743921 6.003343 2.799819 2.411845 1.391067 17 C 6.486924 4.963179 2.420978 2.780842 2.407529 18 C 5.373979 3.722735 1.397512 2.408390 2.781171 19 H 4.381598 3.034990 2.154811 3.393883 3.864020 20 H 6.525181 5.320206 3.399464 3.864305 3.391140 21 H 8.627836 6.972558 3.883303 3.394126 2.149831 22 H 9.091085 7.045619 3.400930 2.146191 1.083516 23 H 7.708927 5.545380 2.157769 1.083048 2.140758 24 C 6.274840 4.568992 2.886572 3.258044 4.586889 25 C 7.054885 5.561567 3.216854 3.331079 4.425835 26 C 8.204140 6.826318 4.565632 4.468216 5.452408 27 C 8.640387 7.237801 5.424292 5.331317 6.434573 28 C 8.025575 6.514677 5.238585 5.286735 6.547220 29 C 6.847432 5.174407 4.113145 4.363868 5.716295 30 H 6.570620 4.820087 4.418168 4.773649 6.156514 31 H 8.618889 7.146951 6.185206 6.217998 7.488371 32 H 9.619731 8.294345 6.463982 6.285326 7.312187 33 H 8.913554 7.648176 5.150039 4.945981 5.718678 34 H 6.963103 5.551740 2.819979 2.959720 3.839004 35 C 5.084708 2.707900 2.902693 3.633945 4.850957 36 C 6.461152 4.017794 3.445059 3.644129 4.704096 37 H 6.578086 4.183729 4.285663 4.544706 5.463626 38 H 7.256391 4.880780 4.085533 4.053474 5.160899 39 H 6.904149 4.437156 2.983171 2.896635 3.775664 40 H 4.650330 2.495164 3.842216 4.679321 5.914067 16 17 18 19 20 16 C 0.000000 17 C 1.392416 0.000000 18 C 2.412034 1.390678 0.000000 19 H 3.388808 2.141206 1.082918 0.000000 20 H 2.151311 1.083495 2.145058 2.459021 0.000000 21 H 1.083486 2.151101 3.394091 4.282137 2.480392 22 H 2.150364 3.391536 3.864670 4.947520 4.289545 23 H 3.387387 3.863716 3.395149 4.297470 4.947150 24 C 5.406000 5.191143 4.071102 4.374004 6.119655 25 C 5.226102 5.151035 4.257752 4.675652 6.055954 26 C 6.350780 6.416670 5.615112 6.047045 7.317746 27 C 7.442223 7.508446 6.596348 6.978465 8.448531 28 C 7.572367 7.540600 6.482559 6.786560 8.499774 29 C 6.653453 6.494413 5.347126 5.597207 7.438180 30 H 7.062861 6.832224 5.619857 5.783217 7.754538 31 H 8.554486 8.533566 7.448878 7.722779 9.499979 32 H 8.348342 8.482720 7.624620 8.021540 9.417992 33 H 6.550946 6.701321 6.067535 6.538759 7.548307 34 H 4.455884 4.358142 3.620220 4.092536 5.206679 35 C 5.405778 4.949855 3.759030 3.835545 5.751786 36 C 5.451608 5.326449 4.410119 4.757799 6.201448 37 H 6.079065 5.895066 5.044613 5.286652 6.668279 38 H 6.104213 6.131226 5.227005 5.643048 7.074071 39 H 4.554578 4.614036 3.918300 4.471254 5.525471 40 H 6.411485 5.835912 4.574765 4.440043 6.555086 21 22 23 24 25 21 H 0.000000 22 H 2.479353 0.000000 23 H 4.280488 2.457613 0.000000 24 C 6.443167 5.189504 2.911974 0.000000 25 C 6.170684 4.931949 3.040945 1.398673 0.000000 26 C 7.216073 5.761274 3.979326 2.422823 1.391615 27 C 8.344692 6.687990 4.657759 2.800963 2.412826 28 C 8.550701 6.879332 4.572813 2.423750 2.782766 29 C 7.684970 6.196818 3.779883 1.395929 2.405727 30 H 8.114409 6.669765 4.217245 2.144798 3.387318 31 H 9.534081 7.773167 5.440907 3.402827 3.866466 32 H 9.202934 7.469595 5.567719 3.884572 3.394657 33 H 7.311168 5.939603 4.536725 3.402348 2.147307 34 H 5.353513 4.422166 2.985764 2.158121 1.083419 35 C 6.440843 5.597145 3.625778 3.092099 4.345210 36 C 6.391140 5.224682 3.426736 3.858112 5.014488 37 H 6.954869 5.973531 4.421277 4.891654 6.082346 38 H 7.031394 5.521103 3.538881 3.838835 4.995551 39 H 5.435619 4.238425 2.769709 4.022252 4.952044 40 H 7.450932 6.676298 4.640990 3.568929 4.910874 26 27 28 29 30 26 C 0.000000 27 C 1.392765 0.000000 28 C 2.408966 1.391686 0.000000 29 C 2.778610 2.409943 1.391850 0.000000 30 H 3.863611 3.394079 2.151583 1.085070 0.000000 31 H 3.392671 2.150641 1.083715 2.148644 2.476632 32 H 2.150775 1.083612 2.150706 3.393075 4.290802 33 H 1.083812 2.151029 3.392174 3.862410 4.947390 34 H 2.140567 3.388902 3.866094 3.392989 4.288795 35 C 5.489685 5.672893 4.786569 3.412936 2.929757 36 C 6.041587 6.140033 5.241744 4.013234 3.501108 37 H 7.120481 7.174519 6.201898 4.974510 4.326373 38 H 5.814418 5.701810 4.722428 3.665605 3.097670 39 H 6.022833 6.307732 5.610304 4.438446 4.161856 40 H 5.966701 5.985191 4.950014 3.608356 2.894842 31 32 33 34 35 31 H 0.000000 32 H 2.479777 0.000000 33 H 4.289801 2.478485 0.000000 34 H 4.949794 4.281376 2.459202 0.000000 35 C 5.350273 6.718811 6.442589 4.650475 0.000000 36 C 5.701900 7.122380 6.971591 5.342592 1.512928 37 H 6.568989 8.144475 8.060247 6.384348 2.152984 38 H 5.039543 6.602104 6.775363 5.502170 2.214843 39 H 6.189334 7.288156 6.846657 5.109272 2.171437 40 H 5.366592 6.997786 6.969736 5.320188 1.085791 36 37 38 39 40 36 C 0.000000 37 H 1.094960 0.000000 38 H 1.100504 1.759050 0.000000 39 H 1.094460 1.752277 1.758969 0.000000 40 H 2.233100 2.532194 2.731524 3.118739 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 -0.051439 0.061054 0.762217 2 6 0 -1.773234 0.061445 0.134308 3 6 0 -2.739475 0.827303 0.795919 4 6 0 -4.052296 0.856472 0.337816 5 6 0 -4.415101 0.132671 -0.794195 6 6 0 -3.459606 -0.626998 -1.461891 7 6 0 -2.148096 -0.665825 -0.999595 8 1 0 -1.423163 -1.274448 -1.522880 9 1 0 -3.734508 -1.196693 -2.341514 10 1 0 -5.437024 0.159416 -1.153455 11 1 0 -4.790754 1.449108 0.864611 12 1 0 -2.453235 1.395701 1.670937 13 6 0 0.912573 1.372585 -0.087507 14 6 0 2.309533 1.318466 -0.117356 15 6 0 3.045412 2.366939 -0.662260 16 6 0 2.393768 3.472936 -1.198171 17 6 0 1.002672 3.530910 -1.180508 18 6 0 0.267303 2.491050 -0.622018 19 1 0 -0.813677 2.553672 -0.605489 20 1 0 0.488349 4.386953 -1.600773 21 1 0 2.966483 4.285168 -1.629701 22 1 0 4.127651 2.315188 -0.671546 23 1 0 2.831327 0.455582 0.277806 24 6 0 0.687091 -1.501751 0.052661 25 6 0 1.204280 -1.615812 -1.241862 26 6 0 1.730611 -2.824041 -1.688800 27 6 0 1.748593 -3.932913 -0.846260 28 6 0 1.240922 -3.828479 0.445310 29 6 0 0.718009 -2.617854 0.890502 30 1 0 0.334228 -2.529866 1.901613 31 1 0 1.257651 -4.686290 1.107367 32 1 0 2.162099 -4.872190 -1.194091 33 1 0 2.128607 -2.899417 -2.694069 34 1 0 1.201769 -0.761454 -1.908092 35 6 0 -0.085391 0.321602 2.427474 36 6 0 1.148610 0.592618 3.259786 37 1 0 0.874605 1.102120 4.189445 38 1 0 1.718641 -0.302735 3.550506 39 1 0 1.850391 1.253805 2.741928 40 1 0 -0.934925 -0.137375 2.924036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2968319 0.2867233 0.2002506 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 1713.4175674212 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 689 RedAO= T EigKep= 1.00D-06 NBF= 689 NBsUse= 685 1.00D-06 EigRej= 9.46D-07 NBFU= 685 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409574/Gau-76018.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26694867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2801 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2050 1894. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1115.11736393 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 685 NBasis= 689 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 685 NOA= 77 NOB= 77 NVA= 608 NVB= 608 **** Warning!!: The largest alpha MO coefficient is 0.13395398D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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= 4.68D-14 1.00D-09 XBig12= 3.14D+02 5.67D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.68D-14 1.00D-09 XBig12= 5.61D+01 9.23D-01. 120 vectors produced by pass 2 Test12= 4.68D-14 1.00D-09 XBig12= 4.87D-01 6.39D-02. 120 vectors produced by pass 3 Test12= 4.68D-14 1.00D-09 XBig12= 1.96D-03 3.75D-03. 120 vectors produced by pass 4 Test12= 4.68D-14 1.00D-09 XBig12= 4.52D-06 1.42D-04. 116 vectors produced by pass 5 Test12= 4.68D-14 1.00D-09 XBig12= 7.74D-09 7.86D-06. 42 vectors produced by pass 6 Test12= 4.68D-14 1.00D-09 XBig12= 1.14D-11 2.90D-07. 3 vectors produced by pass 7 Test12= 4.68D-14 1.00D-09 XBig12= 1.43D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 761 with 123 vectors. Isotropic polarizability for W= 0.000000 348.22 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.09647 -10.19465 -10.19165 -10.18744 -10.18661 Alpha occ. eigenvalues -- -10.18614 -10.18557 -10.18492 -10.18492 -10.18376 Alpha occ. eigenvalues -- -10.18355 -10.18346 -10.18338 -10.18297 -10.18262 Alpha occ. eigenvalues -- -10.18258 -10.18217 -10.18214 -10.18148 -10.15194 Alpha occ. eigenvalues -- -10.12140 -6.58714 -4.74918 -4.74799 -4.74635 Alpha occ. eigenvalues -- -0.87658 -0.86870 -0.86630 -0.79540 -0.76179 Alpha occ. eigenvalues -- -0.76034 -0.75848 -0.75713 -0.75339 -0.73339 Alpha occ. eigenvalues -- -0.67308 -0.62365 -0.61797 -0.61648 -0.61068 Alpha occ. eigenvalues -- -0.60576 -0.59740 -0.55257 -0.53205 -0.52837 Alpha occ. eigenvalues -- -0.50535 -0.47103 -0.46750 -0.46623 -0.46173 Alpha occ. eigenvalues -- -0.45974 -0.45355 -0.43836 -0.43399 -0.43274 Alpha occ. eigenvalues -- -0.43146 -0.42054 -0.41392 -0.39168 -0.38641 Alpha occ. eigenvalues -- -0.38126 -0.37950 -0.37819 -0.36612 -0.35782 Alpha occ. eigenvalues -- -0.35754 -0.35467 -0.34157 -0.33462 -0.32935 Alpha occ. eigenvalues -- -0.27759 -0.27159 -0.26930 -0.26709 -0.26464 Alpha occ. eigenvalues -- -0.26292 -0.17092 Alpha virt. eigenvalues -- -0.04560 -0.03742 -0.03369 -0.03028 -0.02105 Alpha virt. eigenvalues -- -0.01817 -0.00469 0.00745 0.00976 0.01132 Alpha virt. eigenvalues -- 0.02444 0.02743 0.03015 0.03395 0.03732 Alpha virt. eigenvalues -- 0.04066 0.04478 0.05014 0.05298 0.05518 Alpha virt. eigenvalues -- 0.05674 0.06483 0.06820 0.07108 0.07246 Alpha virt. eigenvalues -- 0.07718 0.08209 0.08403 0.08920 0.09055 Alpha virt. eigenvalues -- 0.09569 0.10040 0.10090 0.10431 0.10848 Alpha virt. eigenvalues -- 0.11029 0.11304 0.11555 0.11753 0.11845 Alpha virt. eigenvalues -- 0.12374 0.12567 0.12927 0.13574 0.13804 Alpha virt. eigenvalues -- 0.13921 0.14261 0.14577 0.14840 0.15240 Alpha virt. eigenvalues -- 0.15278 0.15792 0.16086 0.16317 0.16681 Alpha virt. eigenvalues -- 0.16729 0.16833 0.17219 0.17664 0.17969 Alpha virt. eigenvalues -- 0.18199 0.18434 0.18671 0.18808 0.19314 Alpha virt. eigenvalues -- 0.19389 0.19651 0.20093 0.20353 0.20557 Alpha virt. eigenvalues -- 0.20583 0.21056 0.21145 0.21430 0.21602 Alpha virt. eigenvalues -- 0.21756 0.22026 0.22485 0.22664 0.22992 Alpha virt. eigenvalues -- 0.23032 0.23318 0.23451 0.24298 0.24497 Alpha virt. eigenvalues -- 0.24703 0.24758 0.25122 0.25554 0.25641 Alpha virt. eigenvalues -- 0.26198 0.26312 0.26794 0.27018 0.27289 Alpha virt. eigenvalues -- 0.27391 0.27558 0.27601 0.27861 0.28382 Alpha virt. eigenvalues -- 0.28790 0.29118 0.29314 0.29407 0.29781 Alpha virt. eigenvalues -- 0.30196 0.30797 0.30946 0.31492 0.31676 Alpha virt. eigenvalues -- 0.32002 0.32782 0.33305 0.33568 0.33651 Alpha virt. eigenvalues -- 0.34373 0.34611 0.35121 0.35523 0.36701 Alpha virt. eigenvalues -- 0.37382 0.38269 0.38833 0.39080 0.40031 Alpha virt. eigenvalues -- 0.40882 0.42765 0.43332 0.44494 0.45504 Alpha virt. eigenvalues -- 0.46996 0.47420 0.48204 0.48496 0.49181 Alpha virt. eigenvalues -- 0.49479 0.50274 0.50695 0.50748 0.51173 Alpha virt. eigenvalues -- 0.51314 0.51681 0.52063 0.52097 0.52713 Alpha virt. eigenvalues -- 0.52918 0.53477 0.54102 0.55033 0.55299 Alpha virt. eigenvalues -- 0.55681 0.55924 0.56607 0.56771 0.57121 Alpha virt. eigenvalues -- 0.58112 0.58386 0.58895 0.59120 0.59763 Alpha virt. eigenvalues -- 0.60715 0.61256 0.61448 0.62329 0.62406 Alpha virt. eigenvalues -- 0.62721 0.63500 0.63728 0.64263 0.64402 Alpha virt. eigenvalues -- 0.64707 0.65025 0.65101 0.65338 0.65626 Alpha virt. eigenvalues -- 0.66287 0.66541 0.66955 0.67250 0.67846 Alpha virt. eigenvalues -- 0.67981 0.68177 0.68431 0.68710 0.69186 Alpha virt. eigenvalues -- 0.69628 0.70099 0.70504 0.70615 0.71333 Alpha virt. eigenvalues -- 0.71562 0.72107 0.72437 0.73039 0.73843 Alpha virt. eigenvalues -- 0.74127 0.74440 0.74898 0.75485 0.75646 Alpha virt. eigenvalues -- 0.76006 0.76779 0.76888 0.76991 0.77467 Alpha virt. eigenvalues -- 0.77874 0.78117 0.78633 0.79040 0.79311 Alpha virt. eigenvalues -- 0.79736 0.80121 0.80337 0.80944 0.81285 Alpha virt. eigenvalues -- 0.81489 0.81648 0.81974 0.82013 0.82801 Alpha virt. eigenvalues -- 0.82910 0.83301 0.83528 0.83736 0.83904 Alpha virt. eigenvalues -- 0.84154 0.85167 0.85269 0.86088 0.87300 Alpha virt. eigenvalues -- 0.87798 0.88202 0.89221 0.89887 0.91612 Alpha virt. eigenvalues -- 0.92241 0.92667 0.93608 0.94366 0.95036 Alpha virt. eigenvalues -- 0.95954 0.96165 0.96770 0.97593 0.97706 Alpha virt. eigenvalues -- 0.98837 0.99700 0.99917 1.00728 1.01430 Alpha virt. eigenvalues -- 1.02801 1.03241 1.05399 1.05936 1.07181 Alpha virt. eigenvalues -- 1.07806 1.08432 1.09906 1.12423 1.13404 Alpha virt. eigenvalues -- 1.14131 1.14660 1.15804 1.16562 1.17173 Alpha virt. eigenvalues -- 1.17590 1.18978 1.19590 1.19897 1.20254 Alpha virt. eigenvalues -- 1.21499 1.22717 1.23328 1.23404 1.24636 Alpha virt. eigenvalues -- 1.25144 1.25655 1.26100 1.26977 1.27399 Alpha virt. eigenvalues -- 1.28128 1.29758 1.30138 1.31389 1.32198 Alpha virt. eigenvalues -- 1.32844 1.33194 1.33959 1.34366 1.34664 Alpha virt. eigenvalues -- 1.35204 1.35418 1.35998 1.36630 1.36721 Alpha virt. eigenvalues -- 1.36918 1.37269 1.37773 1.38449 1.39019 Alpha virt. eigenvalues -- 1.39417 1.40457 1.40714 1.41458 1.43280 Alpha virt. eigenvalues -- 1.43805 1.45454 1.46164 1.47967 1.49517 Alpha virt. eigenvalues -- 1.49664 1.50711 1.52130 1.54656 1.55161 Alpha virt. eigenvalues -- 1.55844 1.56043 1.56911 1.57355 1.57538 Alpha virt. eigenvalues -- 1.58130 1.58726 1.59225 1.59863 1.60787 Alpha virt. eigenvalues -- 1.61377 1.62634 1.63457 1.65429 1.65998 Alpha virt. eigenvalues -- 1.66903 1.67715 1.67996 1.68338 1.69744 Alpha virt. eigenvalues -- 1.72968 1.74376 1.75725 1.77643 1.78675 Alpha virt. eigenvalues -- 1.79796 1.80500 1.80793 1.81620 1.82524 Alpha virt. eigenvalues -- 1.86921 1.89346 1.91373 1.91709 1.92648 Alpha virt. eigenvalues -- 1.95585 1.97426 1.98612 2.00115 2.01563 Alpha virt. eigenvalues -- 2.02037 2.06767 2.08918 2.10556 2.11303 Alpha virt. eigenvalues -- 2.14574 2.15637 2.16670 2.19622 2.21302 Alpha virt. eigenvalues -- 2.23266 2.24581 2.25684 2.26384 2.28162 Alpha virt. eigenvalues -- 2.30244 2.30714 2.32768 2.33444 2.34676 Alpha virt. eigenvalues -- 2.35872 2.36283 2.36862 2.37334 2.38039 Alpha virt. eigenvalues -- 2.41239 2.43320 2.45190 2.47993 2.49394 Alpha virt. eigenvalues -- 2.50485 2.54083 2.54985 2.57407 2.57878 Alpha virt. eigenvalues -- 2.61110 2.63058 2.66639 2.66727 2.66789 Alpha virt. eigenvalues -- 2.67243 2.68440 2.68727 2.69301 2.70116 Alpha virt. eigenvalues -- 2.71526 2.72272 2.73051 2.73971 2.74314 Alpha virt. eigenvalues -- 2.75135 2.75763 2.76675 2.77152 2.77474 Alpha virt. eigenvalues -- 2.77904 2.78650 2.81834 2.83363 2.83733 Alpha virt. eigenvalues -- 2.83978 2.84267 2.84658 2.84793 2.85179 Alpha virt. eigenvalues -- 2.85698 2.86737 2.87057 2.88827 2.91008 Alpha virt. eigenvalues -- 2.91995 2.92274 2.93154 2.93847 2.94936 Alpha virt. eigenvalues -- 2.96338 2.97112 2.98766 2.98903 2.99651 Alpha virt. eigenvalues -- 3.02129 3.03577 3.04882 3.06434 3.10099 Alpha virt. eigenvalues -- 3.10989 3.11202 3.11666 3.12428 3.12965 Alpha virt. eigenvalues -- 3.13827 3.14900 3.15745 3.16205 3.17046 Alpha virt. eigenvalues -- 3.18158 3.19263 3.20153 3.21291 3.22399 Alpha virt. eigenvalues -- 3.22789 3.23547 3.24129 3.25119 3.27286 Alpha virt. eigenvalues -- 3.27524 3.27645 3.28616 3.29860 3.30447 Alpha virt. eigenvalues -- 3.30687 3.30830 3.31217 3.31656 3.31950 Alpha virt. eigenvalues -- 3.32918 3.33840 3.34742 3.34994 3.36878 Alpha virt. eigenvalues -- 3.37366 3.37696 3.39100 3.39207 3.40310 Alpha virt. eigenvalues -- 3.41065 3.42534 3.43307 3.43818 3.44112 Alpha virt. eigenvalues -- 3.45976 3.46720 3.47881 3.49283 3.50170 Alpha virt. eigenvalues -- 3.50805 3.51031 3.51608 3.52119 3.52903 Alpha virt. eigenvalues -- 3.54065 3.55098 3.55877 3.56754 3.57484 Alpha virt. eigenvalues -- 3.58092 3.58230 3.58413 3.59751 3.59967 Alpha virt. eigenvalues -- 3.60212 3.61144 3.61456 3.62319 3.63365 Alpha virt. eigenvalues -- 3.63962 3.64231 3.64759 3.64928 3.66830 Alpha virt. eigenvalues -- 3.68407 3.68797 3.70703 3.71501 3.72574 Alpha virt. eigenvalues -- 3.74396 3.74966 3.75252 3.75431 3.75834 Alpha virt. eigenvalues -- 3.76559 3.77252 3.77386 3.77871 3.78431 Alpha virt. eigenvalues -- 3.78970 3.79683 3.81596 3.82937 3.85134 Alpha virt. eigenvalues -- 3.85940 3.86693 3.87323 3.87956 3.89945 Alpha virt. eigenvalues -- 3.90628 3.91554 3.91618 3.92646 3.92984 Alpha virt. eigenvalues -- 3.94540 3.94976 3.95653 3.95862 3.96403 Alpha virt. eigenvalues -- 3.96569 3.97606 3.98701 3.98833 3.99888 Alpha virt. eigenvalues -- 4.00711 4.04746 4.06187 4.06598 4.13695 Alpha virt. eigenvalues -- 4.19954 4.22906 4.23231 4.27836 4.44910 Alpha virt. eigenvalues -- 4.46081 4.48195 4.48865 4.52506 4.53259 Alpha virt. eigenvalues -- 4.53379 4.63444 4.64892 4.65172 4.79426 Alpha virt. eigenvalues -- 4.81426 4.82079 4.83306 4.83653 4.84138 Alpha virt. eigenvalues -- 5.27476 5.27687 5.28484 7.65555 14.42671 Alpha virt. eigenvalues -- 14.47787 14.53985 23.67045 23.69294 23.70022 Alpha virt. eigenvalues -- 23.88859 23.99333 23.99401 23.99876 24.00196 Alpha virt. eigenvalues -- 24.00429 24.00779 24.04166 24.06627 24.07104 Alpha virt. eigenvalues -- 24.08739 24.08889 24.09757 24.10836 24.11925 Alpha virt. eigenvalues -- 24.12407 24.13137 163.88149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 18.219509 -0.419820 -0.803403 0.478681 -0.247069 0.449741 2 C -0.419820 8.968539 -0.028231 -0.934682 -0.648192 -0.305369 3 C -0.803403 -0.028231 7.683202 -0.440803 0.127029 -0.412193 4 C 0.478681 -0.934682 -0.440803 7.340890 0.259904 0.042293 5 C -0.247069 -0.648192 0.127029 0.259904 5.501704 0.225782 6 C 0.449741 -0.305369 -0.412193 0.042293 0.225782 6.923681 7 C -0.848622 -0.626852 -0.683333 -0.457728 0.349661 -0.714410 8 H -0.061366 -0.006430 0.005382 -0.008854 0.024388 -0.094325 9 H -0.003747 0.001561 0.002579 0.007321 -0.054162 0.410843 10 H -0.001154 0.004379 -0.000203 -0.052559 0.430281 -0.038725 11 H -0.002048 0.014846 -0.016272 0.399428 -0.068480 0.004458 12 H -0.070325 -0.056307 0.425915 -0.071218 0.040934 -0.011486 13 C 0.203899 -0.901166 0.080400 0.198581 -0.056042 0.097425 14 C -0.137620 0.165876 -0.305103 -0.068004 -0.010354 0.089592 15 C -0.022010 0.322181 0.039961 -0.007680 -0.001323 -0.009895 16 C -0.114576 -0.059990 -0.060633 0.000736 0.001787 0.007139 17 C 0.022657 0.015557 0.419512 0.013703 0.040658 -0.160878 18 C -0.821993 0.308378 -0.279026 -0.196521 0.064048 -0.049920 19 H -0.030922 -0.049904 -0.011619 0.026176 -0.001311 0.007105 20 H -0.003564 -0.001662 0.001617 0.000619 0.000049 -0.000120 21 H -0.001876 0.000233 0.000016 -0.000006 -0.000000 0.000004 22 H -0.004809 -0.000538 0.000215 0.000017 0.000001 -0.000013 23 H -0.011842 -0.020913 0.003101 0.000918 -0.000039 0.000533 24 C -1.040857 -1.203202 0.415634 0.079105 0.063056 -0.304907 25 C 0.187389 0.210058 -0.096213 -0.032541 -0.016152 0.255284 26 C -1.000575 0.246221 0.032181 -0.044545 0.040299 -0.188935 27 C 0.142147 0.068134 -0.005426 0.006860 -0.007890 0.051109 28 C -0.271118 -0.200019 -0.062891 -0.028540 0.011598 -0.059010 29 C 0.135720 0.836147 0.137363 0.022219 -0.032947 0.027410 30 H -0.004361 -0.003238 -0.007720 -0.000286 -0.001221 0.001210 31 H 0.001787 0.000464 -0.000184 0.000019 -0.000008 0.000037 32 H -0.002139 0.000293 -0.000031 -0.000005 0.000008 -0.000030 33 H 0.003075 -0.001048 -0.000252 0.000019 0.000000 0.000089 34 H 0.031269 -0.016598 -0.009294 0.000928 -0.001451 0.013773 35 C -0.092846 -0.003811 0.235960 -0.098417 0.042458 -0.046442 36 C -0.432185 -0.197437 -0.012081 -0.019768 0.003764 -0.011197 37 H 0.042415 0.008605 -0.004830 -0.000880 -0.000261 0.000196 38 H -0.069283 -0.000364 0.004527 -0.000029 0.000319 -0.000684 39 H 0.001836 0.010425 -0.000339 -0.000105 -0.000238 0.000417 40 H -0.035049 0.112399 -0.019170 -0.020821 -0.003300 0.002343 7 8 9 10 11 12 1 P -0.848622 -0.061366 -0.003747 -0.001154 -0.002048 -0.070325 2 C -0.626852 -0.006430 0.001561 0.004379 0.014846 -0.056307 3 C -0.683333 0.005382 0.002579 -0.000203 -0.016272 0.425915 4 C -0.457728 -0.008854 0.007321 -0.052559 0.399428 -0.071218 5 C 0.349661 0.024388 -0.054162 0.430281 -0.068480 0.040934 6 C -0.714410 -0.094325 0.410843 -0.038725 0.004458 -0.011486 7 C 7.977293 0.446936 -0.022574 -0.000695 0.010399 0.037061 8 H 0.446936 0.545448 -0.004134 -0.000411 0.000084 0.000132 9 H -0.022574 -0.004134 0.561828 -0.005286 -0.000356 0.000084 10 H -0.000695 -0.000411 -0.005286 0.563363 -0.005271 -0.000387 11 H 0.010399 0.000084 -0.000356 -0.005271 0.562126 -0.004242 12 H 0.037061 0.000132 0.000084 -0.000387 -0.004242 0.527402 13 C 0.131471 -0.004884 0.000668 0.000487 -0.000017 -0.002506 14 C 0.246340 -0.005125 -0.000108 -0.000009 0.000029 -0.005770 15 C -0.179716 0.000495 -0.000016 -0.000005 0.000005 -0.000327 16 C 0.091677 -0.000544 0.000012 0.000003 0.000012 -0.000057 17 C -0.330417 0.001417 -0.000140 -0.000061 -0.000229 0.004626 18 C 0.592337 0.001327 -0.000247 -0.000111 -0.000139 0.006247 19 H 0.019646 -0.000098 -0.000014 0.000007 -0.000034 -0.001016 20 H -0.000185 0.000001 0.000000 -0.000000 -0.000000 0.000007 21 H -0.000074 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000100 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.005197 -0.000014 -0.000000 0.000000 -0.000000 -0.000002 24 C 0.594069 0.004547 -0.000251 0.000105 0.000006 0.004344 25 C -0.117832 -0.029133 0.000382 -0.000107 0.000175 0.000786 26 C 0.209736 0.050823 0.000521 -0.000039 0.000029 0.001322 27 C -0.113443 -0.005769 0.000076 0.000001 -0.000003 -0.000281 28 C 0.346961 0.004884 -0.000124 0.000003 -0.000001 0.000226 29 C -0.701584 -0.003131 0.000266 0.000005 -0.000032 -0.000912 30 H -0.009195 -0.000167 0.000000 -0.000000 -0.000000 -0.000100 31 H -0.000293 -0.000019 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000101 0.000014 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000305 -0.000077 -0.000000 0.000000 -0.000000 -0.000000 34 H -0.001857 -0.002739 0.000014 0.000000 -0.000000 -0.000025 35 C -0.004389 -0.002674 0.000075 0.000007 0.000295 0.031625 36 C 0.030866 0.000420 0.000009 0.000001 -0.000044 0.004582 37 H -0.000821 0.000001 -0.000000 -0.000000 -0.000000 -0.000196 38 H -0.000709 0.000002 0.000000 0.000000 0.000000 0.000186 39 H -0.001343 -0.000002 -0.000000 -0.000000 0.000000 -0.000177 40 H -0.014345 0.000046 -0.000002 -0.000001 0.000034 -0.000963 13 14 15 16 17 18 1 P 0.203899 -0.137620 -0.022010 -0.114576 0.022657 -0.821993 2 C -0.901166 0.165876 0.322181 -0.059990 0.015557 0.308378 3 C 0.080400 -0.305103 0.039961 -0.060633 0.419512 -0.279026 4 C 0.198581 -0.068004 -0.007680 0.000736 0.013703 -0.196521 5 C -0.056042 -0.010354 -0.001323 0.001787 0.040658 0.064048 6 C 0.097425 0.089592 -0.009895 0.007139 -0.160878 -0.049920 7 C 0.131471 0.246340 -0.179716 0.091677 -0.330417 0.592337 8 H -0.004884 -0.005125 0.000495 -0.000544 0.001417 0.001327 9 H 0.000668 -0.000108 -0.000016 0.000012 -0.000140 -0.000247 10 H 0.000487 -0.000009 -0.000005 0.000003 -0.000061 -0.000111 11 H -0.000017 0.000029 0.000005 0.000012 -0.000229 -0.000139 12 H -0.002506 -0.005770 -0.000327 -0.000057 0.004626 0.006247 13 C 7.391454 -0.418302 -0.339598 -0.640364 0.188511 -0.715160 14 C -0.418302 7.300682 -1.305122 0.434524 -1.092960 1.132776 15 C -0.339598 -1.305122 7.722455 -0.014016 0.800590 -0.817624 16 C -0.640364 0.434524 -0.014016 5.607517 -0.311025 0.751427 17 C 0.188511 -1.092960 0.800590 -0.311025 9.418674 -3.013774 18 C -0.715160 1.132776 -0.817624 0.751427 -3.013774 8.846839 19 H 0.023480 0.019429 -0.022442 0.029582 -0.129262 0.435694 20 H 0.015810 -0.004489 0.017481 -0.070765 0.434030 -0.047179 21 H 0.002894 0.008600 -0.057620 0.434469 -0.049135 0.003275 22 H 0.024891 -0.013229 0.396368 -0.072661 0.008053 0.001054 23 H -0.023290 0.454006 -0.113285 0.027366 -0.012826 0.013084 24 C 0.735111 -0.468335 -0.511780 -0.059587 0.128436 -0.119375 25 C -0.339610 0.286619 0.098874 0.034991 -0.051512 0.060765 26 C -0.193780 -0.075218 0.141520 -0.013215 0.105427 0.100400 27 C -0.113523 0.044346 0.041557 -0.004044 0.004406 -0.027143 28 C 0.187264 0.010465 -0.020565 0.008992 -0.010831 0.057302 29 C -0.357879 0.028302 0.254669 -0.012667 0.019088 -0.103036 30 H 0.002178 0.001298 -0.000599 -0.000109 -0.000357 -0.001750 31 H -0.000277 0.000332 0.000096 0.000000 -0.000005 -0.000012 32 H -0.000104 0.000278 -0.000029 0.000004 -0.000001 0.000043 33 H 0.001303 -0.000680 -0.000399 -0.000061 -0.000075 0.000119 34 H -0.003606 0.031074 -0.017130 0.002950 -0.012339 0.001411 35 C -0.383426 0.075464 0.093187 0.001266 0.120443 0.141158 36 C 0.248727 -0.018690 -0.058879 0.016368 -0.012937 0.017046 37 H -0.014739 0.004080 -0.003669 -0.000066 -0.000166 -0.000524 38 H 0.023071 -0.018721 -0.001858 -0.000930 0.003198 0.000726 39 H -0.030413 0.019134 0.036740 0.002476 -0.008220 0.002223 40 H -0.018011 0.014178 0.005452 -0.000565 -0.002724 -0.005083 19 20 21 22 23 24 1 P -0.030922 -0.003564 -0.001876 -0.004809 -0.011842 -1.040857 2 C -0.049904 -0.001662 0.000233 -0.000538 -0.020913 -1.203202 3 C -0.011619 0.001617 0.000016 0.000215 0.003101 0.415634 4 C 0.026176 0.000619 -0.000006 0.000017 0.000918 0.079105 5 C -0.001311 0.000049 -0.000000 0.000001 -0.000039 0.063056 6 C 0.007105 -0.000120 0.000004 -0.000013 0.000533 -0.304907 7 C 0.019646 -0.000185 -0.000074 0.000100 0.005197 0.594069 8 H -0.000098 0.000001 -0.000000 -0.000000 -0.000014 0.004547 9 H -0.000014 0.000000 0.000000 0.000000 -0.000000 -0.000251 10 H 0.000007 -0.000000 -0.000000 0.000000 0.000000 0.000105 11 H -0.000034 -0.000000 0.000000 -0.000000 -0.000000 0.000006 12 H -0.001016 0.000007 -0.000000 -0.000000 -0.000002 0.004344 13 C 0.023480 0.015810 0.002894 0.024891 -0.023290 0.735111 14 C 0.019429 -0.004489 0.008600 -0.013229 0.454006 -0.468335 15 C -0.022442 0.017481 -0.057620 0.396368 -0.113285 -0.511780 16 C 0.029582 -0.070765 0.434469 -0.072661 0.027366 -0.059587 17 C -0.129262 0.434030 -0.049135 0.008053 -0.012826 0.128436 18 C 0.435694 -0.047179 0.003275 0.001054 0.013084 -0.119375 19 H 0.554267 -0.003975 -0.000453 0.000087 0.000327 0.010133 20 H -0.003975 0.562357 -0.005237 -0.000352 0.000080 0.000348 21 H -0.000453 -0.005237 0.565101 -0.005335 -0.000423 0.000176 22 H 0.000087 -0.000352 -0.005335 0.562918 -0.003404 0.004087 23 H 0.000327 0.000080 -0.000423 -0.003404 0.544538 0.028858 24 C 0.010133 0.000348 0.000176 0.004087 0.028858 9.942233 25 C -0.006385 -0.000069 0.000165 -0.002064 0.003465 -1.077493 26 C -0.002635 0.000051 -0.000098 -0.000499 -0.009397 0.718232 27 C -0.000024 -0.000001 0.000008 -0.000119 -0.001476 -1.128201 28 C -0.000622 -0.000003 -0.000006 -0.000013 -0.006792 0.975024 29 C -0.003170 -0.000017 0.000049 -0.000587 -0.009850 -2.478975 30 H -0.000004 -0.000000 0.000000 -0.000000 -0.000167 -0.091438 31 H -0.000000 -0.000000 0.000000 -0.000000 -0.000009 0.007725 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000151 33 H 0.000000 -0.000000 0.000000 -0.000001 0.000006 0.015538 34 H 0.000005 -0.000014 -0.000001 0.000024 -0.000858 -0.098288 35 C -0.007422 0.000133 0.000172 -0.000273 -0.005900 -0.389255 36 C 0.002268 -0.000072 -0.000039 0.000728 0.000217 0.308007 37 H 0.000008 0.000000 -0.000000 -0.000002 0.000089 -0.010345 38 H 0.000003 0.000000 -0.000000 0.000010 0.000872 0.056055 39 H -0.000066 -0.000005 0.000004 -0.000059 -0.003254 -0.033709 40 H -0.000329 -0.000001 0.000000 -0.000001 -0.000293 -0.077484 25 26 27 28 29 30 1 P 0.187389 -1.000575 0.142147 -0.271118 0.135720 -0.004361 2 C 0.210058 0.246221 0.068134 -0.200019 0.836147 -0.003238 3 C -0.096213 0.032181 -0.005426 -0.062891 0.137363 -0.007720 4 C -0.032541 -0.044545 0.006860 -0.028540 0.022219 -0.000286 5 C -0.016152 0.040299 -0.007890 0.011598 -0.032947 -0.001221 6 C 0.255284 -0.188935 0.051109 -0.059010 0.027410 0.001210 7 C -0.117832 0.209736 -0.113443 0.346961 -0.701584 -0.009195 8 H -0.029133 0.050823 -0.005769 0.004884 -0.003131 -0.000167 9 H 0.000382 0.000521 0.000076 -0.000124 0.000266 0.000000 10 H -0.000107 -0.000039 0.000001 0.000003 0.000005 -0.000000 11 H 0.000175 0.000029 -0.000003 -0.000001 -0.000032 -0.000000 12 H 0.000786 0.001322 -0.000281 0.000226 -0.000912 -0.000100 13 C -0.339610 -0.193780 -0.113523 0.187264 -0.357879 0.002178 14 C 0.286619 -0.075218 0.044346 0.010465 0.028302 0.001298 15 C 0.098874 0.141520 0.041557 -0.020565 0.254669 -0.000599 16 C 0.034991 -0.013215 -0.004044 0.008992 -0.012667 -0.000109 17 C -0.051512 0.105427 0.004406 -0.010831 0.019088 -0.000357 18 C 0.060765 0.100400 -0.027143 0.057302 -0.103036 -0.001750 19 H -0.006385 -0.002635 -0.000024 -0.000622 -0.003170 -0.000004 20 H -0.000069 0.000051 -0.000001 -0.000003 -0.000017 -0.000000 21 H 0.000165 -0.000098 0.000008 -0.000006 0.000049 0.000000 22 H -0.002064 -0.000499 -0.000119 -0.000013 -0.000587 -0.000000 23 H 0.003465 -0.009397 -0.001476 -0.006792 -0.009850 -0.000167 24 C -1.077493 0.718232 -1.128201 0.975024 -2.478975 -0.091438 25 C 7.934734 -2.161010 0.627428 -0.883621 0.962226 0.037626 26 C -2.161010 8.469956 -0.272627 0.756979 -0.830711 -0.023091 27 C 0.627428 -0.272627 5.783709 -0.231334 0.834931 0.037967 28 C -0.883621 0.756979 -0.231334 7.809176 -2.269058 -0.072743 29 C 0.962226 -0.830711 0.834931 -2.269058 9.426303 0.433727 30 H 0.037626 -0.023091 0.037967 -0.072743 0.433727 0.543709 31 H -0.001075 0.018441 -0.068356 0.432260 -0.050936 -0.003863 32 H 0.000899 -0.052526 0.440002 -0.064096 0.018498 -0.000411 33 H -0.045701 0.434780 -0.077288 0.020605 -0.009566 0.000101 34 H 0.532596 -0.173361 0.032730 -0.023454 0.029884 0.000248 35 C 0.188600 0.040956 0.044954 -0.013896 0.248013 0.023306 36 C -0.088351 -0.000362 -0.022512 0.073028 -0.120054 0.000385 37 H 0.000747 -0.000684 0.000294 -0.000417 0.000053 0.000233 38 H -0.005864 0.008472 -0.005003 -0.012556 -0.006404 -0.001773 39 H 0.004857 -0.001836 0.001022 -0.001157 0.012495 0.000099 40 H 0.006201 0.000571 0.000644 0.002040 0.024269 -0.000145 31 32 33 34 35 36 1 P 0.001787 -0.002139 0.003075 0.031269 -0.092846 -0.432185 2 C 0.000464 0.000293 -0.001048 -0.016598 -0.003811 -0.197437 3 C -0.000184 -0.000031 -0.000252 -0.009294 0.235960 -0.012081 4 C 0.000019 -0.000005 0.000019 0.000928 -0.098417 -0.019768 5 C -0.000008 0.000008 0.000000 -0.001451 0.042458 0.003764 6 C 0.000037 -0.000030 0.000089 0.013773 -0.046442 -0.011197 7 C -0.000293 -0.000101 0.000305 -0.001857 -0.004389 0.030866 8 H -0.000019 0.000014 -0.000077 -0.002739 -0.002674 0.000420 9 H -0.000000 -0.000000 -0.000000 0.000014 0.000075 0.000009 10 H 0.000000 -0.000000 0.000000 0.000000 0.000007 0.000001 11 H -0.000000 -0.000000 -0.000000 -0.000000 0.000295 -0.000044 12 H -0.000000 0.000000 -0.000000 -0.000025 0.031625 0.004582 13 C -0.000277 -0.000104 0.001303 -0.003606 -0.383426 0.248727 14 C 0.000332 0.000278 -0.000680 0.031074 0.075464 -0.018690 15 C 0.000096 -0.000029 -0.000399 -0.017130 0.093187 -0.058879 16 C 0.000000 0.000004 -0.000061 0.002950 0.001266 0.016368 17 C -0.000005 -0.000001 -0.000075 -0.012339 0.120443 -0.012937 18 C -0.000012 0.000043 0.000119 0.001411 0.141158 0.017046 19 H -0.000000 -0.000000 0.000000 0.000005 -0.007422 0.002268 20 H -0.000000 0.000000 -0.000000 -0.000014 0.000133 -0.000072 21 H 0.000000 -0.000000 0.000000 -0.000001 0.000172 -0.000039 22 H -0.000000 0.000000 -0.000001 0.000024 -0.000273 0.000728 23 H -0.000009 -0.000001 0.000006 -0.000858 -0.005900 0.000217 24 C 0.007725 0.000151 0.015538 -0.098288 -0.389255 0.308007 25 C -0.001075 0.000899 -0.045701 0.532596 0.188600 -0.088351 26 C 0.018441 -0.052526 0.434780 -0.173361 0.040956 -0.000362 27 C -0.068356 0.440002 -0.077288 0.032730 0.044954 -0.022512 28 C 0.432260 -0.064096 0.020605 -0.023454 -0.013896 0.073028 29 C -0.050936 0.018498 -0.009566 0.029884 0.248013 -0.120054 30 H -0.003863 -0.000411 0.000101 0.000248 0.023306 0.000385 31 H 0.564773 -0.005281 -0.000352 0.000095 0.000548 -0.000493 32 H -0.005281 0.565100 -0.005022 -0.000428 0.000018 0.000020 33 H -0.000352 -0.005022 0.563387 -0.003339 0.000119 -0.000042 34 H 0.000095 -0.000428 -0.003339 0.548150 -0.001810 -0.000147 35 C 0.000548 0.000018 0.000119 -0.001810 6.327896 -0.142011 36 C -0.000493 0.000020 -0.000042 -0.000147 -0.142011 5.985156 37 H 0.000000 0.000000 0.000000 0.000004 -0.067618 0.407635 38 H -0.000029 -0.000000 -0.000001 -0.000046 -0.115297 0.490187 39 H 0.000001 -0.000000 0.000000 0.000002 -0.007281 0.358743 40 H 0.000007 0.000000 0.000000 -0.000019 0.419405 -0.080910 37 38 39 40 1 P 0.042415 -0.069283 0.001836 -0.035049 2 C 0.008605 -0.000364 0.010425 0.112399 3 C -0.004830 0.004527 -0.000339 -0.019170 4 C -0.000880 -0.000029 -0.000105 -0.020821 5 C -0.000261 0.000319 -0.000238 -0.003300 6 C 0.000196 -0.000684 0.000417 0.002343 7 C -0.000821 -0.000709 -0.001343 -0.014345 8 H 0.000001 0.000002 -0.000002 0.000046 9 H -0.000000 0.000000 -0.000000 -0.000002 10 H -0.000000 0.000000 -0.000000 -0.000001 11 H -0.000000 0.000000 0.000000 0.000034 12 H -0.000196 0.000186 -0.000177 -0.000963 13 C -0.014739 0.023071 -0.030413 -0.018011 14 C 0.004080 -0.018721 0.019134 0.014178 15 C -0.003669 -0.001858 0.036740 0.005452 16 C -0.000066 -0.000930 0.002476 -0.000565 17 C -0.000166 0.003198 -0.008220 -0.002724 18 C -0.000524 0.000726 0.002223 -0.005083 19 H 0.000008 0.000003 -0.000066 -0.000329 20 H 0.000000 0.000000 -0.000005 -0.000001 21 H -0.000000 -0.000000 0.000004 0.000000 22 H -0.000002 0.000010 -0.000059 -0.000001 23 H 0.000089 0.000872 -0.003254 -0.000293 24 C -0.010345 0.056055 -0.033709 -0.077484 25 C 0.000747 -0.005864 0.004857 0.006201 26 C -0.000684 0.008472 -0.001836 0.000571 27 C 0.000294 -0.005003 0.001022 0.000644 28 C -0.000417 -0.012556 -0.001157 0.002040 29 C 0.000053 -0.006404 0.012495 0.024269 30 H 0.000233 -0.001773 0.000099 -0.000145 31 H 0.000000 -0.000029 0.000001 0.000007 32 H 0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000001 0.000000 0.000000 34 H 0.000004 -0.000046 0.000002 -0.000019 35 C -0.067618 -0.115297 -0.007281 0.419405 36 C 0.407635 0.490187 0.358743 -0.080910 37 H 0.603893 -0.049463 -0.023104 -0.007734 38 H -0.049463 0.642569 -0.046651 -0.002760 39 H -0.023104 -0.046651 0.572453 0.007178 40 H -0.007734 -0.002760 0.007178 0.597263 Mulliken charges: 1 1 P 1.635051 2 C 0.391475 3 C -0.355342 4 C -0.394427 5 C -0.077290 6 C -0.201925 7 C -0.259537 8 H 0.143549 9 H 0.104919 10 H 0.106379 11 H 0.105246 12 H 0.140819 13 C 0.999072 14 C -0.419584 15 C -0.466042 16 C -0.017425 17 C -0.549111 18 C -0.339062 19 H 0.143488 20 H 0.105127 21 H 0.105135 22 H 0.105405 23 H 0.141375 24 C 1.002502 25 C -0.480131 26 C -0.331774 27 C -0.077861 28 C -0.463943 29 C -0.460121 30 H 0.140649 31 H 0.104607 32 H 0.104878 33 H 0.104458 34 H 0.141646 35 C -0.653291 36 C -0.729944 37 H 0.117267 38 H 0.108228 39 H 0.127853 40 H 0.097682 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.635051 2 C 0.391475 3 C -0.214523 4 C -0.289182 5 C 0.029089 6 C -0.097005 7 C -0.115988 13 C 0.999072 14 C -0.278209 15 C -0.360637 16 C 0.087710 17 C -0.443984 18 C -0.195574 24 C 1.002502 25 C -0.338485 26 C -0.227316 27 C 0.027017 28 C -0.359336 29 C -0.319471 35 C -0.555608 36 C -0.376596 APT charges: 1 1 P 2.227640 2 C -0.371024 3 C -0.075193 4 C -0.046338 5 C -0.020133 6 C -0.061223 7 C -0.078822 8 H 0.082357 9 H 0.032344 10 H 0.036921 11 H 0.031560 12 H 0.103361 13 C -0.349013 14 C -0.044831 15 C -0.066801 16 C -0.029090 17 C -0.034660 18 C -0.067609 19 H 0.067988 20 H 0.032441 21 H 0.037334 22 H 0.031410 23 H 0.054724 24 C -0.561493 25 C -0.071763 26 C -0.061648 27 C -0.027786 28 C -0.028063 29 C -0.081618 30 H 0.085500 31 H 0.026170 32 H 0.036102 33 H 0.021908 34 H 0.051899 35 C -0.922919 36 C 0.297825 37 H -0.079015 38 H -0.120510 39 H -0.037684 40 H -0.020245 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.227640 2 C -0.371024 3 C 0.028168 4 C -0.014778 5 C 0.016787 6 C -0.028879 7 C 0.003535 13 C -0.349013 14 C 0.009892 15 C -0.035391 16 C 0.008244 17 C -0.002219 18 C 0.000379 24 C -0.561493 25 C -0.019864 26 C -0.039740 27 C 0.008316 28 C -0.001893 29 C 0.003882 35 C -0.943164 36 C 0.060616 Electronic spatial extent (au): = 6214.1866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1921 Y= -0.7349 Z= -3.6862 Tot= 3.7637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.1766 YY= -121.7830 ZZ= -135.5514 XY= -2.4420 XZ= -1.7438 YZ= -2.8195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9937 YY= 3.3873 ZZ= -10.3811 XY= -2.4420 XZ= -1.7438 YZ= -2.8195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0747 YYY= -14.1637 ZZZ= -27.6234 XYY= 29.3739 XXY= 23.5841 XXZ= -23.0539 XZZ= -6.0722 YZZ= -18.2599 YYZ= -23.8633 XYZ= -9.8401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3333.2883 YYYY= -3234.6473 ZZZZ= -1610.5715 XXXY= 14.8049 XXXZ= 22.9135 YYYX= -68.3634 YYYZ= -106.9188 ZZZX= -19.5113 ZZZY= 15.5773 XXYY= -1157.3294 XXZZ= -860.3022 YYZZ= -815.1898 XXYZ= 30.6910 YYXZ= -65.1796 ZZXY= -8.5299 N-N= 1.713417567421D+03 E-N=-6.033329319546D+03 KE= 1.111092552264D+03 Exact polarizability: 362.883 -18.104 359.426 -6.988 3.386 322.336 Approx polarizability: 423.464 -27.659 418.963 -14.167 2.984 406.738 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4816 -0.0014 -0.0005 0.0003 2.9073 7.3268 Low frequencies --- 27.5323 30.7164 43.6874 Diagonal vibrational polarizability: 40.0893244 56.5730779 38.1160886 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 -- 27.4471 30.5422 43.6835 Red. masses -- 3.7894 3.7659 4.5519 Frc consts -- 0.0017 0.0021 0.0051 IR Inten -- 0.0265 0.0506 0.1848 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.00 -0.02 -0.01 -0.02 -0.04 -0.04 0.02 2 6 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.03 0.02 0.02 3 6 -0.04 -0.14 0.08 0.01 0.09 -0.09 -0.02 0.00 0.05 4 6 -0.04 -0.15 0.07 0.01 0.10 -0.09 -0.01 0.08 0.02 5 6 0.02 0.00 -0.05 -0.02 0.01 -0.02 -0.01 0.18 -0.04 6 6 0.07 0.15 -0.14 -0.05 -0.09 0.05 -0.02 0.19 -0.07 7 6 0.06 0.14 -0.12 -0.05 -0.10 0.04 -0.03 0.10 -0.04 8 1 0.10 0.25 -0.20 -0.08 -0.17 0.10 -0.04 0.11 -0.06 9 1 0.12 0.27 -0.23 -0.08 -0.17 0.10 -0.02 0.26 -0.11 10 1 0.03 0.00 -0.06 -0.02 0.02 -0.02 0.00 0.24 -0.06 11 1 -0.08 -0.26 0.14 0.04 0.18 -0.15 -0.00 0.07 0.05 12 1 -0.08 -0.25 0.16 0.04 0.15 -0.14 -0.02 -0.06 0.09 13 6 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.04 -0.04 0.01 14 6 -0.01 -0.04 -0.13 -0.01 -0.08 -0.11 -0.04 -0.02 0.05 15 6 -0.02 -0.03 -0.13 0.01 -0.08 -0.08 -0.04 -0.04 0.01 16 6 -0.02 0.02 -0.01 0.03 0.00 0.06 -0.04 -0.09 -0.08 17 6 -0.02 0.07 0.12 0.03 0.08 0.18 -0.04 -0.10 -0.12 18 6 -0.01 0.06 0.12 0.02 0.07 0.15 -0.04 -0.08 -0.07 19 1 -0.00 0.10 0.22 0.02 0.13 0.24 -0.04 -0.10 -0.11 20 1 -0.03 0.12 0.22 0.04 0.14 0.29 -0.05 -0.14 -0.19 21 1 -0.03 0.03 -0.00 0.04 0.01 0.08 -0.04 -0.10 -0.12 22 1 -0.02 -0.07 -0.23 0.00 -0.14 -0.17 -0.04 -0.03 0.04 23 1 -0.00 -0.08 -0.22 -0.03 -0.14 -0.22 -0.03 0.01 0.11 24 6 -0.00 -0.01 0.02 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 25 6 -0.02 -0.05 0.01 -0.10 -0.04 -0.05 -0.07 -0.01 -0.01 26 6 -0.03 -0.06 0.04 -0.08 -0.03 -0.04 0.02 0.03 -0.01 27 6 -0.03 -0.04 0.07 0.06 0.01 0.02 0.18 0.06 0.03 28 6 -0.01 -0.00 0.07 0.16 0.04 0.05 0.23 0.05 0.05 29 6 0.00 0.01 0.05 0.13 0.04 0.04 0.14 0.01 0.04 30 1 0.02 0.04 0.05 0.20 0.06 0.07 0.18 0.01 0.06 31 1 -0.01 0.01 0.10 0.27 0.08 0.09 0.36 0.07 0.08 32 1 -0.03 -0.05 0.09 0.09 0.02 0.03 0.25 0.09 0.04 33 1 -0.04 -0.09 0.04 -0.16 -0.05 -0.07 -0.03 0.03 -0.02 34 1 -0.02 -0.07 -0.01 -0.21 -0.07 -0.09 -0.17 -0.03 -0.04 35 6 0.02 0.02 -0.01 -0.03 -0.01 -0.02 -0.02 -0.07 0.03 36 6 0.03 0.04 -0.03 -0.04 0.01 -0.01 -0.01 -0.14 0.03 37 1 0.05 0.07 -0.04 -0.04 0.06 -0.04 0.01 -0.19 0.06 38 1 0.03 0.05 -0.01 -0.07 0.01 0.04 -0.02 -0.17 -0.03 39 1 0.03 0.02 -0.07 -0.02 -0.04 -0.04 -0.01 -0.12 0.06 40 1 0.04 0.00 0.02 -0.04 0.01 -0.02 -0.03 -0.07 0.02 4 5 6 A A A Frequencies -- 52.0290 63.3205 68.9008 Red. masses -- 4.4937 4.0034 4.1864 Frc consts -- 0.0072 0.0095 0.0117 IR Inten -- 0.2457 0.3760 0.5158 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.04 -0.01 0.03 -0.03 0.08 0.02 -0.01 -0.06 2 6 -0.03 0.01 -0.02 0.04 -0.05 0.04 0.01 -0.00 -0.04 3 6 -0.07 -0.08 0.05 0.03 -0.02 -0.00 0.03 -0.01 -0.01 4 6 -0.09 -0.16 0.09 0.06 0.03 -0.08 0.02 -0.01 0.01 5 6 -0.07 -0.14 0.07 0.10 0.06 -0.10 -0.00 0.00 0.01 6 6 -0.04 -0.03 0.00 0.10 0.02 -0.05 -0.02 0.01 -0.01 7 6 -0.02 0.04 -0.04 0.07 -0.04 0.02 -0.01 0.01 -0.04 8 1 0.00 0.11 -0.09 0.08 -0.06 0.05 -0.02 0.01 -0.06 9 1 -0.02 -0.01 -0.02 0.13 0.04 -0.07 -0.03 0.02 -0.01 10 1 -0.09 -0.20 0.11 0.12 0.11 -0.16 -0.01 0.01 0.03 11 1 -0.11 -0.24 0.15 0.05 0.06 -0.11 0.03 -0.02 0.04 12 1 -0.08 -0.10 0.06 0.01 -0.04 0.01 0.04 -0.02 -0.01 13 6 0.03 0.00 0.01 -0.00 -0.02 0.06 0.00 0.00 -0.06 14 6 0.03 -0.05 0.08 -0.00 0.02 0.05 0.01 0.09 0.07 15 6 0.10 -0.10 0.09 -0.04 0.02 -0.00 -0.00 0.16 0.19 16 6 0.17 -0.09 0.02 -0.07 -0.02 -0.04 -0.02 0.13 0.16 17 6 0.17 -0.04 -0.05 -0.07 -0.06 -0.02 -0.02 0.04 -0.00 18 6 0.10 0.01 -0.06 -0.04 -0.05 0.03 -0.01 -0.03 -0.11 19 1 0.10 0.05 -0.11 -0.04 -0.08 0.04 -0.02 -0.10 -0.22 20 1 0.22 -0.03 -0.10 -0.10 -0.09 -0.05 -0.03 0.01 -0.03 21 1 0.22 -0.13 0.03 -0.10 -0.03 -0.08 -0.02 0.19 0.26 22 1 0.10 -0.14 0.15 -0.04 0.05 -0.01 0.00 0.23 0.30 23 1 -0.03 -0.07 0.13 0.02 0.05 0.08 0.02 0.10 0.09 24 6 -0.03 0.04 -0.02 0.03 -0.02 0.04 0.01 -0.03 -0.02 25 6 -0.11 0.04 -0.05 -0.09 0.00 -0.01 -0.10 -0.11 -0.05 26 6 -0.09 0.05 -0.07 -0.17 0.00 -0.09 -0.15 -0.15 -0.02 27 6 0.01 0.07 -0.05 -0.12 -0.02 -0.12 -0.08 -0.09 0.06 28 6 0.09 0.07 -0.02 0.02 -0.04 -0.07 0.05 0.00 0.10 29 6 0.07 0.05 -0.00 0.09 -0.04 0.02 0.09 0.03 0.06 30 1 0.13 0.05 0.02 0.18 -0.06 0.05 0.17 0.11 0.09 31 1 0.17 0.08 -0.01 0.06 -0.05 -0.09 0.11 0.05 0.16 32 1 0.02 0.08 -0.07 -0.18 -0.03 -0.19 -0.13 -0.12 0.08 33 1 -0.16 0.06 -0.10 -0.27 0.02 -0.13 -0.25 -0.22 -0.05 34 1 -0.17 0.03 -0.06 -0.13 0.02 0.02 -0.14 -0.15 -0.11 35 6 -0.05 0.06 -0.02 0.02 0.00 0.07 0.05 0.01 -0.06 36 6 -0.08 0.15 -0.00 -0.04 0.23 0.07 0.08 -0.04 -0.09 37 1 -0.13 0.16 -0.02 -0.12 0.31 0.01 0.11 -0.11 -0.04 38 1 -0.04 0.19 0.04 0.06 0.33 0.19 0.11 -0.05 -0.18 39 1 -0.11 0.17 -0.01 -0.10 0.25 0.02 0.05 0.02 -0.06 40 1 -0.04 0.04 -0.01 0.06 -0.05 0.09 0.06 0.02 -0.05 7 8 9 A A A Frequencies -- 75.9330 114.5033 147.3006 Red. masses -- 3.7050 2.9102 1.3159 Frc consts -- 0.0126 0.0225 0.0168 IR Inten -- 1.6256 2.3548 2.0101 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.05 -0.03 -0.04 0.01 0.04 0.00 -0.00 -0.01 2 6 -0.03 -0.03 0.00 -0.04 -0.02 0.05 0.01 0.00 -0.03 3 6 0.01 -0.01 0.03 -0.07 -0.01 -0.01 0.02 0.01 -0.01 4 6 0.01 0.07 0.05 -0.04 -0.01 -0.09 0.01 0.01 0.01 5 6 -0.04 0.11 0.03 0.01 -0.01 -0.10 -0.01 0.00 0.02 6 6 -0.08 0.07 0.01 0.04 -0.04 -0.04 -0.02 0.00 0.01 7 6 -0.08 -0.00 -0.00 0.01 -0.04 0.04 -0.01 0.00 -0.02 8 1 -0.11 -0.02 -0.02 0.04 -0.05 0.09 -0.02 0.00 -0.03 9 1 -0.12 0.10 0.00 0.09 -0.05 -0.04 -0.04 -0.00 0.01 10 1 -0.04 0.17 0.04 0.03 -0.00 -0.16 -0.02 -0.00 0.04 11 1 0.04 0.09 0.07 -0.07 0.00 -0.14 0.02 0.01 0.02 12 1 0.05 -0.03 0.04 -0.12 -0.00 0.00 0.04 -0.00 -0.02 13 6 -0.02 -0.06 -0.04 -0.05 -0.01 0.01 0.00 0.03 0.05 14 6 -0.02 -0.05 -0.00 -0.05 -0.04 0.03 0.00 0.03 0.04 15 6 -0.01 -0.02 0.07 -0.01 -0.06 0.04 0.00 -0.00 -0.02 16 6 -0.01 0.01 0.11 0.02 -0.05 0.03 -0.00 -0.02 -0.05 17 6 -0.01 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.00 18 6 -0.02 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.03 0.05 19 1 -0.02 -0.05 -0.03 -0.01 0.03 -0.01 0.00 0.04 0.07 20 1 -0.00 0.01 0.09 0.05 0.00 0.01 0.00 0.00 -0.01 21 1 -0.00 0.04 0.17 0.04 -0.06 0.04 -0.00 -0.05 -0.10 22 1 -0.01 -0.00 0.10 -0.01 -0.09 0.05 -0.00 -0.02 -0.04 23 1 -0.02 -0.06 -0.02 -0.07 -0.05 0.04 0.00 0.03 0.06 24 6 -0.03 -0.07 -0.04 -0.04 0.02 0.03 0.02 0.01 -0.03 25 6 0.05 -0.04 -0.01 -0.04 0.05 0.03 0.02 -0.02 -0.02 26 6 0.14 -0.01 0.02 -0.02 0.07 0.01 0.01 -0.03 0.00 27 6 0.13 -0.02 0.01 0.00 0.06 -0.00 -0.01 -0.02 0.02 28 6 0.02 -0.06 -0.03 -0.01 0.03 -0.00 -0.01 0.01 0.02 29 6 -0.05 -0.08 -0.05 -0.03 0.01 0.02 0.01 0.02 -0.01 30 1 -0.11 -0.11 -0.07 -0.03 -0.01 0.02 0.01 0.05 -0.01 31 1 0.01 -0.06 -0.03 0.01 0.02 -0.02 -0.02 0.02 0.03 32 1 0.20 0.00 0.04 0.02 0.07 -0.02 -0.03 -0.03 0.03 33 1 0.22 0.01 0.05 -0.01 0.09 0.01 0.01 -0.06 0.00 34 1 0.07 -0.04 0.00 -0.05 0.06 0.05 0.04 -0.03 -0.04 35 6 0.03 0.02 -0.05 0.09 0.04 0.04 -0.02 -0.07 0.00 36 6 0.01 0.28 -0.11 0.24 -0.01 -0.15 -0.03 0.02 -0.00 37 1 -0.04 0.33 -0.15 0.37 -0.26 0.02 -0.15 -0.44 0.21 38 1 0.15 0.39 -0.03 0.40 -0.01 -0.47 0.31 0.11 -0.39 39 1 -0.10 0.33 -0.19 0.06 0.19 -0.14 -0.31 0.47 0.19 40 1 0.10 -0.03 0.02 0.18 -0.00 0.14 0.05 -0.22 -0.01 10 11 12 A A A Frequencies -- 188.3414 190.4534 211.5195 Red. masses -- 4.5439 2.5464 3.7051 Frc consts -- 0.0950 0.0544 0.0977 IR Inten -- 0.2300 6.6858 7.0664 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.02 0.02 0.01 2 6 0.04 0.18 -0.09 0.01 0.01 -0.01 -0.02 0.01 0.13 3 6 0.02 0.16 -0.11 0.02 0.01 -0.00 -0.06 -0.01 0.08 4 6 -0.01 -0.01 -0.03 0.01 -0.00 0.02 -0.03 -0.01 -0.02 5 6 -0.02 -0.15 0.07 0.00 -0.00 0.02 0.06 0.00 -0.07 6 6 0.03 -0.02 0.00 -0.00 0.01 0.00 0.10 -0.02 0.02 7 6 0.06 0.15 -0.08 0.01 0.01 -0.01 0.06 -0.01 0.13 8 1 0.09 0.21 -0.10 0.00 0.02 -0.03 0.09 -0.02 0.19 9 1 0.04 -0.09 0.04 -0.01 0.02 0.00 0.17 -0.03 0.01 10 1 -0.07 -0.34 0.18 -0.00 -0.01 0.04 0.09 0.03 -0.16 11 1 -0.05 -0.06 -0.01 0.02 -0.01 0.03 -0.07 -0.02 -0.08 12 1 0.01 0.22 -0.14 0.03 0.02 -0.01 -0.13 0.00 0.10 13 6 0.10 -0.05 0.09 0.03 -0.08 -0.10 -0.00 0.00 -0.08 14 6 0.11 0.03 0.05 0.03 -0.05 -0.11 -0.00 -0.01 -0.09 15 6 0.01 0.06 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.02 16 6 -0.07 0.00 -0.04 -0.01 0.05 0.07 0.03 0.06 0.04 17 6 -0.07 -0.07 0.03 -0.01 -0.01 0.03 0.03 0.04 -0.02 18 6 0.02 -0.10 0.10 0.01 -0.07 -0.07 0.01 0.01 -0.09 19 1 0.02 -0.16 0.14 0.01 -0.10 -0.09 0.01 0.01 -0.12 20 1 -0.15 -0.12 0.03 -0.03 0.01 0.08 0.04 0.06 0.00 21 1 -0.14 0.02 -0.10 -0.02 0.11 0.17 0.04 0.10 0.12 22 1 0.02 0.13 -0.06 0.01 0.04 -0.02 0.01 0.02 0.00 23 1 0.17 0.07 0.06 0.05 -0.06 -0.15 -0.01 -0.02 -0.11 24 6 -0.15 -0.07 -0.00 0.01 -0.03 0.11 -0.13 -0.03 -0.10 25 6 -0.16 -0.04 -0.00 -0.01 0.04 0.10 -0.13 -0.07 -0.10 26 6 -0.03 0.02 0.00 -0.02 0.07 0.01 0.00 -0.04 -0.02 27 6 0.10 0.03 0.02 -0.01 0.03 -0.05 0.11 0.01 0.05 28 6 0.03 -0.03 -0.01 0.02 -0.05 -0.03 -0.01 0.01 0.00 29 6 -0.11 -0.09 -0.02 0.03 -0.08 0.06 -0.13 -0.01 -0.08 30 1 -0.13 -0.13 -0.02 0.03 -0.15 0.06 -0.17 0.00 -0.10 31 1 0.10 -0.03 -0.01 0.04 -0.09 -0.09 0.03 0.04 0.04 32 1 0.25 0.08 0.04 -0.03 0.04 -0.12 0.27 0.05 0.13 33 1 -0.00 0.06 0.01 -0.05 0.13 -0.00 0.04 -0.06 -0.00 34 1 -0.22 -0.04 -0.00 -0.02 0.08 0.15 -0.18 -0.10 -0.15 35 6 0.01 -0.00 0.02 -0.06 0.16 -0.02 0.08 -0.04 0.02 36 6 0.05 0.02 -0.04 -0.05 -0.03 0.03 -0.04 0.01 0.17 37 1 0.10 0.07 -0.05 -0.10 -0.44 0.24 -0.23 -0.20 0.23 38 1 0.06 0.04 -0.02 0.07 -0.07 -0.34 0.08 0.05 0.09 39 1 0.03 -0.00 -0.11 -0.16 0.28 0.27 -0.09 0.22 0.36 40 1 0.04 -0.02 0.06 -0.13 0.25 -0.05 0.03 -0.02 -0.05 13 14 15 A A A Frequencies -- 235.9198 242.4747 266.0508 Red. masses -- 5.0228 5.4492 4.9352 Frc consts -- 0.1647 0.1888 0.2058 IR Inten -- 0.4118 1.3642 7.7999 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.02 0.00 0.02 -0.03 -0.04 -0.02 0.02 -0.02 2 6 -0.07 -0.13 0.02 0.08 -0.12 -0.08 0.08 -0.07 -0.03 3 6 -0.08 -0.15 0.04 0.17 -0.11 -0.01 0.15 -0.05 0.02 4 6 -0.06 -0.02 -0.01 0.16 -0.02 0.06 0.15 -0.01 0.07 5 6 -0.07 0.11 -0.09 0.09 0.05 0.04 0.12 0.02 0.05 6 6 -0.11 -0.00 -0.03 0.00 -0.01 -0.01 0.07 -0.01 0.01 7 6 -0.13 -0.14 0.03 0.02 -0.12 -0.07 0.07 -0.07 -0.02 8 1 -0.17 -0.20 0.04 -0.03 -0.15 -0.10 0.05 -0.08 -0.03 9 1 -0.12 0.04 -0.05 -0.08 0.02 -0.01 0.01 0.03 0.01 10 1 -0.03 0.28 -0.18 0.08 0.14 0.07 0.12 0.07 0.07 11 1 -0.03 0.01 -0.00 0.21 0.01 0.11 0.17 -0.00 0.09 12 1 -0.08 -0.20 0.07 0.26 -0.16 -0.01 0.22 -0.07 0.01 13 6 0.17 0.03 0.07 0.04 -0.07 -0.02 -0.12 0.11 0.03 14 6 0.19 0.14 0.03 0.04 -0.06 -0.04 -0.13 0.06 0.10 15 6 0.11 0.17 -0.06 0.00 -0.02 -0.00 -0.05 -0.03 0.05 16 6 0.04 0.10 -0.13 -0.04 -0.01 0.06 0.03 -0.05 -0.07 17 6 0.05 0.03 -0.02 -0.04 -0.06 0.02 0.03 0.07 -0.02 18 6 0.13 0.02 0.08 -0.00 -0.10 -0.02 -0.05 0.16 0.04 19 1 0.13 -0.01 0.14 -0.00 -0.14 -0.02 -0.05 0.24 0.05 20 1 -0.04 -0.02 -0.02 -0.06 -0.06 0.04 0.10 0.10 -0.06 21 1 -0.02 0.09 -0.24 -0.06 0.04 0.11 0.08 -0.15 -0.17 22 1 0.11 0.22 -0.10 0.00 0.02 -0.01 -0.05 -0.11 0.07 23 1 0.28 0.20 0.04 0.05 -0.06 -0.07 -0.19 0.05 0.16 24 6 -0.06 -0.05 0.05 -0.09 0.09 -0.01 -0.07 -0.07 0.01 25 6 -0.08 -0.01 0.05 -0.13 0.13 -0.01 -0.11 -0.07 -0.01 26 6 -0.03 0.03 0.02 -0.07 0.15 0.04 -0.03 -0.03 -0.01 27 6 0.04 0.02 -0.00 -0.02 0.20 0.10 0.11 -0.02 -0.00 28 6 0.02 -0.04 -0.00 -0.09 0.16 0.07 0.02 -0.07 -0.03 29 6 -0.05 -0.08 0.03 -0.14 0.13 0.03 -0.09 -0.11 -0.03 30 1 -0.06 -0.13 0.03 -0.17 0.19 0.02 -0.13 -0.18 -0.04 31 1 0.05 -0.06 -0.03 -0.08 0.16 0.07 0.06 -0.07 -0.04 32 1 0.11 0.05 -0.01 0.07 0.22 0.15 0.24 0.03 0.02 33 1 -0.04 0.07 0.01 -0.04 0.12 0.06 -0.03 0.01 -0.02 34 1 -0.12 0.01 0.07 -0.18 0.13 -0.00 -0.17 -0.07 -0.01 35 6 -0.03 0.03 -0.01 -0.00 -0.14 -0.03 -0.12 0.25 -0.04 36 6 0.00 -0.02 -0.04 -0.03 -0.01 -0.04 -0.03 -0.04 -0.07 37 1 0.06 -0.02 -0.03 -0.06 0.06 -0.08 0.10 -0.07 -0.01 38 1 -0.03 -0.05 -0.07 0.02 0.05 0.04 -0.18 -0.16 -0.18 39 1 0.02 -0.05 -0.06 -0.06 -0.01 -0.09 0.06 -0.11 -0.04 40 1 -0.02 0.03 0.01 0.03 -0.20 -0.05 -0.05 0.10 -0.03 16 17 18 A A A Frequencies -- 276.6857 319.9538 379.3490 Red. masses -- 4.7708 4.2372 3.7824 Frc consts -- 0.2152 0.2556 0.3207 IR Inten -- 5.9161 2.3283 5.7488 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.03 -0.03 0.07 0.02 0.02 -0.04 0.04 0.15 2 6 -0.01 0.01 0.06 0.01 -0.07 -0.11 0.01 -0.04 -0.04 3 6 -0.04 -0.02 0.07 0.03 -0.05 -0.12 0.04 -0.03 -0.04 4 6 -0.02 -0.01 0.01 -0.00 -0.01 -0.03 0.03 0.01 -0.00 5 6 0.03 0.04 -0.04 -0.12 0.00 -0.00 -0.02 0.00 0.02 6 6 0.04 -0.00 0.02 -0.15 0.01 -0.06 -0.04 0.00 -0.01 7 6 0.01 -0.02 0.08 -0.10 -0.03 -0.14 -0.01 -0.02 -0.06 8 1 0.03 -0.04 0.12 -0.17 -0.05 -0.21 -0.04 -0.02 -0.09 9 1 0.07 0.00 0.01 -0.20 0.03 -0.06 -0.07 0.01 -0.01 10 1 0.06 0.09 -0.11 -0.14 0.01 0.07 -0.03 0.00 0.06 11 1 -0.04 -0.01 -0.01 0.06 0.01 0.03 0.06 0.03 0.02 12 1 -0.07 -0.01 0.07 0.06 -0.06 -0.13 0.07 -0.05 -0.04 13 6 0.09 -0.09 0.07 -0.02 0.01 -0.00 0.01 0.04 0.09 14 6 0.09 -0.06 0.07 -0.03 -0.02 0.04 0.02 -0.01 -0.09 15 6 0.01 -0.02 0.03 -0.02 -0.04 0.03 0.01 -0.01 -0.09 16 6 -0.09 -0.08 0.01 -0.02 -0.05 -0.00 0.03 0.10 0.11 17 6 -0.09 -0.13 0.07 -0.02 -0.01 0.02 0.02 -0.01 -0.05 18 6 0.00 -0.14 0.12 -0.03 0.01 0.03 0.03 -0.05 -0.11 19 1 -0.00 -0.21 0.20 -0.03 0.01 0.04 0.02 -0.10 -0.23 20 1 -0.14 -0.16 0.07 -0.00 0.00 0.02 0.00 -0.04 -0.09 21 1 -0.15 -0.07 -0.05 -0.01 -0.07 -0.03 0.03 0.19 0.28 22 1 0.01 0.07 -0.00 -0.02 -0.04 0.02 0.01 -0.05 -0.17 23 1 0.13 -0.03 0.07 -0.06 -0.02 0.06 0.03 -0.04 -0.16 24 6 0.03 0.07 -0.14 0.01 0.01 -0.02 0.03 0.04 -0.05 25 6 0.07 -0.01 -0.14 -0.02 -0.01 -0.03 0.02 -0.03 -0.07 26 6 0.03 -0.07 -0.05 0.00 -0.01 -0.01 0.01 -0.07 -0.03 27 6 -0.02 -0.02 0.03 0.03 0.01 0.02 0.04 -0.05 0.01 28 6 -0.02 0.09 0.01 -0.02 0.01 -0.00 -0.00 0.01 -0.02 29 6 -0.00 0.13 -0.09 -0.02 0.01 -0.02 -0.01 0.03 -0.08 30 1 -0.03 0.20 -0.11 -0.03 0.02 -0.03 -0.04 0.02 -0.09 31 1 -0.04 0.14 0.08 -0.04 0.01 0.00 -0.03 0.04 0.02 32 1 -0.04 -0.05 0.10 0.07 0.01 0.04 0.07 -0.05 0.05 33 1 0.03 -0.16 -0.04 0.01 -0.02 -0.00 -0.01 -0.10 -0.03 34 1 0.12 -0.05 -0.20 -0.03 -0.02 -0.05 0.04 -0.07 -0.12 35 6 -0.09 0.29 -0.06 0.20 0.17 0.04 -0.16 0.07 0.19 36 6 -0.03 -0.01 -0.05 0.14 0.02 0.26 0.02 -0.00 -0.02 37 1 0.04 -0.15 0.05 -0.02 -0.08 0.27 0.27 0.05 0.02 38 1 -0.15 -0.14 -0.21 0.01 -0.06 0.26 -0.00 -0.05 -0.13 39 1 0.05 -0.01 0.06 0.28 0.04 0.47 -0.05 -0.08 -0.20 40 1 -0.10 0.31 -0.06 0.20 0.13 0.03 0.14 -0.50 0.21 19 20 21 A A A Frequencies -- 406.5239 412.0210 413.1280 Red. masses -- 2.8087 2.8433 2.7296 Frc consts -- 0.2735 0.2844 0.2745 IR Inten -- 1.0173 0.5343 5.1180 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.02 0.02 -0.02 2 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.01 3 6 -0.01 -0.00 0.01 0.04 0.14 -0.10 -0.03 -0.09 0.08 4 6 -0.00 -0.00 0.00 -0.03 -0.13 0.10 0.02 0.07 -0.05 5 6 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 0.02 -0.02 6 6 0.00 -0.00 0.00 0.04 0.13 -0.10 -0.02 -0.09 0.07 7 6 -0.00 -0.00 0.01 -0.04 -0.13 0.10 0.02 0.08 -0.05 8 1 0.00 -0.00 0.02 -0.09 -0.31 0.23 0.05 0.17 -0.11 9 1 0.00 -0.01 0.01 0.08 0.28 -0.21 -0.05 -0.21 0.15 10 1 0.01 0.02 -0.02 0.00 -0.01 0.01 0.01 0.04 -0.04 11 1 -0.01 -0.01 0.00 -0.08 -0.29 0.21 0.03 0.15 -0.12 12 1 -0.01 -0.01 0.01 0.08 0.30 -0.22 -0.07 -0.22 0.17 13 6 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 14 6 0.01 0.08 0.18 0.00 0.02 0.04 0.01 0.02 0.06 15 6 -0.01 -0.09 -0.16 -0.00 -0.02 -0.04 -0.00 -0.03 -0.04 16 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 17 6 0.00 0.08 0.17 0.00 0.02 0.04 -0.01 0.02 0.05 18 6 -0.01 -0.08 -0.16 0.00 -0.02 -0.04 -0.01 -0.03 -0.05 19 1 -0.02 -0.20 -0.37 -0.00 -0.05 -0.10 -0.01 -0.08 -0.11 20 1 0.01 0.18 0.37 0.00 0.04 0.08 -0.00 0.05 0.10 21 1 -0.01 -0.01 -0.02 0.00 0.01 -0.00 -0.01 -0.01 0.01 22 1 -0.01 -0.19 -0.36 -0.00 -0.04 -0.10 -0.00 -0.06 -0.11 23 1 0.02 0.19 0.39 0.01 0.05 0.08 0.00 0.04 0.12 24 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 25 6 0.07 0.02 0.03 -0.09 -0.03 -0.04 -0.14 -0.04 -0.04 26 6 -0.07 -0.01 -0.02 0.10 0.03 0.03 0.13 0.04 0.05 27 6 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 28 6 0.07 0.02 0.03 -0.09 -0.03 -0.03 -0.12 -0.05 -0.05 29 6 -0.07 -0.02 -0.02 0.10 0.03 0.03 0.14 0.03 0.06 30 1 -0.14 -0.05 -0.05 0.23 0.08 0.08 0.32 0.08 0.13 31 1 0.17 0.05 0.06 -0.20 -0.06 -0.07 -0.28 -0.10 -0.11 32 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.00 -0.02 -0.00 -0.02 33 1 -0.14 -0.04 -0.05 0.22 0.06 0.08 0.30 0.10 0.11 34 1 0.17 0.06 0.07 -0.21 -0.07 -0.09 -0.31 -0.09 -0.10 35 6 0.01 0.00 -0.02 -0.00 0.00 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 -0.00 37 1 -0.01 0.02 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 38 1 -0.02 -0.00 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.00 39 1 0.02 -0.02 0.01 0.00 -0.00 -0.00 0.02 -0.03 0.00 40 1 0.05 -0.08 -0.03 -0.01 0.03 0.01 0.12 -0.27 -0.05 22 23 24 A A A Frequencies -- 432.6794 460.7885 465.4004 Red. masses -- 2.3446 2.1200 4.3517 Frc consts -- 0.2586 0.2652 0.5553 IR Inten -- 54.6369 93.5681 58.7640 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 -0.11 0.06 0.00 0.09 0.02 0.16 -0.08 0.00 2 6 -0.03 -0.10 0.05 0.03 0.06 -0.07 0.00 -0.07 0.12 3 6 0.01 -0.01 0.00 0.00 -0.04 -0.00 -0.05 0.04 -0.02 4 6 0.04 0.07 -0.04 -0.00 -0.03 0.02 -0.05 0.03 -0.07 5 6 -0.00 -0.07 0.06 0.00 0.06 -0.03 -0.10 -0.07 0.01 6 6 0.01 0.01 -0.01 -0.02 -0.03 0.03 -0.01 0.07 -0.02 7 6 0.02 0.04 -0.05 -0.01 -0.02 -0.01 -0.02 0.06 0.05 8 1 0.05 0.15 -0.13 -0.03 -0.07 0.01 -0.02 0.12 -0.01 9 1 0.01 0.05 -0.04 -0.05 -0.09 0.07 0.08 0.13 -0.09 10 1 -0.02 -0.13 0.12 0.02 0.12 -0.07 -0.11 -0.16 0.04 11 1 0.07 0.17 -0.11 0.00 -0.07 0.07 -0.03 0.11 -0.12 12 1 0.03 0.04 -0.03 -0.02 -0.07 0.03 -0.10 0.14 -0.07 13 6 -0.02 -0.04 -0.02 0.01 0.02 0.02 -0.02 0.01 -0.02 14 6 -0.01 0.05 0.02 0.01 -0.01 0.02 -0.02 0.01 0.01 15 6 0.01 0.04 -0.03 -0.00 -0.03 -0.01 -0.00 -0.01 0.01 16 6 0.04 0.04 -0.06 -0.02 -0.02 0.03 0.01 -0.02 -0.00 17 6 0.04 0.04 0.03 -0.02 -0.01 0.01 0.00 0.01 0.01 18 6 0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.01 19 1 0.03 0.03 -0.05 -0.02 -0.05 -0.03 -0.03 0.02 -0.02 20 1 0.02 0.05 0.08 -0.01 -0.01 -0.01 0.03 0.03 0.02 21 1 0.04 0.02 -0.09 -0.02 -0.01 0.05 0.01 -0.03 -0.01 22 1 0.00 0.00 -0.02 -0.00 -0.03 -0.06 -0.00 -0.03 0.02 23 1 0.03 0.09 0.06 -0.01 -0.03 0.01 -0.04 0.01 0.03 24 6 0.01 0.01 -0.04 0.11 0.05 0.05 0.25 0.04 0.07 25 6 -0.01 0.00 -0.06 -0.03 -0.03 0.00 -0.04 0.01 -0.03 26 6 0.03 0.00 -0.00 -0.04 -0.04 -0.01 -0.10 0.00 -0.04 27 6 -0.01 0.01 0.02 0.10 -0.01 0.01 0.14 0.10 0.08 28 6 -0.04 0.02 0.01 -0.05 -0.03 -0.04 -0.12 -0.02 -0.01 29 6 0.02 0.05 -0.02 -0.00 -0.01 -0.02 -0.04 -0.01 0.01 30 1 0.04 0.11 -0.01 -0.08 -0.05 -0.04 -0.21 -0.03 -0.05 31 1 -0.08 0.03 0.01 -0.15 -0.06 -0.07 -0.30 -0.09 -0.10 32 1 -0.02 0.00 0.04 0.18 0.01 0.04 0.30 0.15 0.14 33 1 0.07 -0.03 0.02 -0.12 -0.04 -0.05 -0.28 -0.08 -0.10 34 1 -0.04 -0.01 -0.08 -0.11 -0.07 -0.05 -0.22 -0.02 -0.07 35 6 0.01 -0.00 0.03 0.02 -0.11 0.01 -0.07 0.04 -0.03 36 6 0.02 0.01 0.00 -0.00 -0.00 -0.03 -0.05 -0.01 -0.07 37 1 -0.00 -0.04 0.02 -0.02 -0.01 -0.04 0.03 0.01 -0.06 38 1 0.06 0.03 -0.03 0.10 0.06 -0.03 -0.06 -0.03 -0.10 39 1 -0.01 0.06 0.02 -0.07 0.05 -0.07 -0.06 -0.04 -0.12 40 1 -0.33 0.76 0.13 -0.39 0.74 0.05 0.08 -0.33 -0.10 25 26 27 A A A Frequencies -- 510.0691 519.7441 553.3382 Red. masses -- 5.0932 3.2914 4.4323 Frc consts -- 0.7807 0.5239 0.7996 IR Inten -- 110.0848 12.8840 140.8994 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 0.21 -0.04 0.05 -0.02 -0.05 0.19 0.06 0.09 2 6 -0.10 -0.26 0.16 -0.01 -0.06 0.06 0.10 -0.05 0.06 3 6 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.02 -0.06 -0.06 4 6 0.05 0.11 -0.05 0.00 0.02 -0.03 -0.00 -0.02 -0.06 5 6 -0.00 -0.14 0.13 -0.02 -0.04 0.01 -0.12 -0.02 -0.02 6 6 0.04 0.09 -0.08 0.00 0.02 -0.01 -0.04 0.05 0.02 7 6 0.01 -0.04 -0.03 -0.01 0.01 0.02 -0.03 0.02 0.04 8 1 0.08 0.17 -0.17 0.00 0.06 -0.03 -0.09 0.03 -0.06 9 1 0.06 0.35 -0.26 0.04 0.08 -0.06 0.04 0.07 -0.02 10 1 -0.03 -0.22 0.20 -0.03 -0.05 0.02 -0.12 -0.01 -0.01 11 1 0.11 0.35 -0.23 0.02 0.08 -0.07 0.08 0.05 -0.03 12 1 0.11 0.18 -0.15 -0.02 0.06 -0.03 -0.07 0.02 -0.08 13 6 0.06 0.01 -0.05 0.01 0.16 0.26 0.00 0.01 -0.10 14 6 0.08 -0.04 0.02 -0.01 0.00 0.01 -0.01 -0.00 -0.00 15 6 0.03 -0.01 0.02 -0.00 -0.07 -0.10 0.02 -0.02 0.05 16 6 -0.05 -0.05 0.00 -0.00 0.06 0.17 -0.02 -0.07 -0.02 17 6 -0.05 -0.01 0.03 -0.01 -0.06 -0.11 -0.02 0.03 0.03 18 6 0.00 -0.03 0.01 -0.02 0.02 0.01 -0.06 0.03 -0.03 19 1 0.00 -0.08 0.08 -0.03 -0.09 -0.20 -0.06 0.04 0.04 20 1 -0.04 0.01 0.07 -0.00 -0.19 -0.39 0.04 0.11 0.11 21 1 -0.07 -0.05 -0.01 0.01 0.11 0.26 -0.01 -0.09 -0.03 22 1 0.03 0.08 0.02 -0.01 -0.21 -0.37 0.02 0.04 0.13 23 1 0.06 -0.03 0.06 -0.05 -0.12 -0.20 -0.06 0.00 0.08 24 6 -0.01 0.06 0.05 -0.05 -0.05 -0.01 -0.18 -0.05 -0.07 25 6 -0.02 -0.04 0.06 -0.01 0.01 0.01 -0.03 -0.01 -0.02 26 6 -0.00 -0.03 0.02 0.02 0.03 0.01 0.08 0.02 0.03 27 6 0.05 -0.06 -0.04 -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 0.03 29 6 0.01 -0.01 -0.01 -0.01 -0.02 0.03 -0.03 -0.00 -0.02 30 1 0.01 -0.10 -0.01 0.03 0.00 0.04 0.14 0.06 0.04 31 1 -0.03 -0.02 -0.04 0.10 -0.00 0.02 0.30 0.10 0.11 32 1 0.06 -0.06 -0.04 -0.06 0.01 -0.03 -0.14 -0.05 -0.05 33 1 -0.04 0.03 -0.00 0.07 0.04 0.03 0.30 0.09 0.11 34 1 -0.02 -0.07 0.02 0.02 0.04 0.05 0.14 0.04 0.04 35 6 0.04 -0.07 -0.03 0.06 0.01 -0.10 -0.09 -0.06 0.06 36 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 -0.06 -0.02 -0.09 37 1 -0.03 0.01 -0.02 -0.11 -0.05 -0.03 0.10 0.01 -0.06 38 1 -0.01 -0.00 0.03 -0.03 -0.01 0.01 0.04 0.02 -0.17 39 1 0.00 -0.02 0.00 0.04 0.02 0.08 -0.18 -0.01 -0.25 40 1 0.07 -0.17 -0.08 -0.12 0.37 -0.07 -0.32 0.33 -0.01 28 29 30 A A A Frequencies -- 632.8164 633.8928 634.3349 Red. masses -- 6.4521 6.4256 6.4423 Frc consts -- 1.5223 1.5212 1.5273 IR Inten -- 0.1564 0.2417 0.2281 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 0.02 -0.02 -0.03 -0.02 0.06 0.08 -0.04 0.06 0.06 3 6 -0.04 -0.03 -0.07 0.13 0.09 0.18 0.10 0.09 0.15 4 6 -0.08 0.04 0.02 0.22 -0.12 -0.08 0.18 -0.09 -0.05 5 6 -0.02 0.03 0.03 0.02 -0.07 -0.08 0.04 -0.06 -0.06 6 6 0.04 0.04 0.07 -0.14 -0.10 -0.19 -0.11 -0.09 -0.17 7 6 0.07 -0.03 -0.02 -0.21 0.11 0.07 -0.17 0.08 0.04 8 1 0.04 -0.05 -0.05 -0.12 0.14 0.15 -0.08 0.11 0.12 9 1 0.01 0.05 0.08 -0.01 -0.14 -0.21 -0.03 -0.12 -0.18 10 1 0.01 -0.04 -0.06 -0.06 0.13 0.15 -0.03 0.11 0.13 11 1 -0.04 0.05 0.06 0.14 -0.14 -0.16 0.10 -0.12 -0.13 12 1 -0.01 -0.05 -0.07 0.01 0.13 0.18 0.03 0.11 0.16 13 6 0.00 -0.01 0.01 0.08 -0.04 0.02 -0.09 0.05 -0.03 14 6 -0.00 -0.02 0.01 0.04 -0.19 0.09 -0.04 0.21 -0.10 15 6 -0.04 -0.00 0.00 -0.22 -0.05 0.03 0.25 0.06 -0.03 16 6 -0.00 0.02 -0.01 -0.08 0.04 -0.02 0.09 -0.06 0.02 17 6 0.00 0.03 -0.02 -0.05 0.20 -0.10 0.05 -0.23 0.12 18 6 0.04 0.00 -0.00 0.20 0.05 -0.03 -0.23 -0.06 0.04 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 -0.14 0.16 -0.06 0.16 -0.18 0.08 21 1 0.03 -0.00 0.00 0.15 -0.08 0.05 -0.18 0.09 -0.06 22 1 -0.04 -0.00 -0.00 -0.22 0.06 -0.01 0.25 -0.06 0.02 23 1 0.02 -0.01 0.01 0.13 -0.14 0.07 -0.15 0.15 -0.08 24 6 -0.02 -0.08 0.11 -0.00 -0.01 0.02 -0.01 0.00 0.04 25 6 0.05 -0.28 0.09 0.01 -0.04 0.01 0.01 -0.08 0.04 26 6 0.14 -0.11 -0.30 0.02 -0.02 -0.04 0.03 -0.04 -0.06 27 6 0.02 0.08 -0.12 0.00 0.01 -0.02 0.02 0.00 -0.04 28 6 -0.05 0.30 -0.11 -0.01 0.04 -0.02 -0.01 0.08 -0.04 29 6 -0.13 0.10 0.27 -0.02 0.01 0.04 -0.03 0.03 0.06 30 1 -0.10 -0.03 0.29 -0.01 -0.00 0.04 -0.02 -0.02 0.07 31 1 0.04 0.20 -0.25 0.01 0.03 -0.03 -0.01 0.06 -0.07 32 1 -0.06 -0.09 0.24 -0.01 -0.01 0.03 -0.00 -0.04 0.06 33 1 0.12 0.03 -0.32 0.01 0.00 -0.04 0.01 0.02 -0.08 34 1 -0.02 -0.17 0.23 0.00 -0.02 0.03 -0.00 -0.06 0.06 35 6 -0.00 -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 0.01 0.00 0.00 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 -0.00 0.00 -0.00 40 1 -0.01 0.01 0.01 -0.03 0.03 0.02 -0.00 0.01 0.02 31 32 33 A A A Frequencies -- 684.3452 707.4037 710.2626 Red. masses -- 6.1646 5.1805 1.9015 Frc consts -- 1.7010 1.5274 0.5652 IR Inten -- 4.7110 61.8413 58.2603 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.03 -0.00 -0.03 0.13 -0.01 -0.01 0.01 -0.00 2 6 0.11 -0.00 0.04 0.08 0.02 0.02 -0.00 -0.09 0.07 3 6 0.05 -0.05 -0.06 0.04 -0.07 -0.03 0.03 0.06 -0.06 4 6 0.03 -0.06 -0.06 0.06 -0.03 -0.07 -0.02 -0.13 0.07 5 6 -0.11 0.01 -0.04 -0.09 -0.02 -0.01 -0.01 0.06 -0.05 6 6 -0.00 0.05 0.08 -0.00 0.07 0.03 -0.03 -0.10 0.10 7 6 0.01 0.06 0.07 -0.01 0.02 0.07 0.02 0.08 -0.03 8 1 -0.07 0.02 0.01 -0.06 -0.02 0.05 0.10 0.40 -0.30 9 1 0.11 -0.01 0.08 0.10 0.06 0.01 0.06 0.12 -0.08 10 1 -0.11 -0.00 -0.04 -0.10 -0.03 0.03 0.11 0.47 -0.35 11 1 0.12 -0.04 0.04 0.15 0.03 -0.02 0.06 0.11 -0.08 12 1 -0.05 -0.03 -0.05 -0.04 -0.06 -0.01 0.09 0.38 -0.29 13 6 -0.09 -0.13 0.06 -0.09 -0.14 0.02 -0.00 0.00 0.01 14 6 -0.13 0.04 0.00 -0.13 0.05 0.02 -0.00 -0.00 -0.01 15 6 -0.13 0.04 -0.03 -0.13 0.02 -0.08 -0.00 0.01 0.01 16 6 0.09 0.13 -0.05 0.09 0.14 -0.04 0.00 0.00 -0.01 17 6 0.10 -0.09 0.02 0.10 -0.15 -0.01 0.00 0.00 0.01 18 6 0.09 -0.08 0.06 0.09 -0.10 0.08 0.00 -0.01 -0.00 19 1 0.10 0.04 -0.01 0.11 0.15 0.24 0.00 -0.02 -0.04 20 1 -0.07 -0.18 0.04 -0.08 -0.15 0.22 -0.00 -0.02 -0.01 21 1 0.09 0.13 -0.04 0.08 0.28 0.21 -0.00 -0.02 -0.05 22 1 -0.14 -0.15 0.03 -0.14 -0.09 0.17 -0.00 -0.01 -0.01 23 1 0.00 0.10 -0.03 -0.01 0.21 0.19 -0.00 -0.02 -0.04 24 6 -0.09 0.21 0.08 0.06 -0.13 -0.05 -0.00 -0.02 -0.01 25 6 -0.05 -0.04 0.18 0.04 0.03 -0.13 0.01 0.00 -0.01 26 6 -0.05 -0.05 0.17 0.04 0.04 -0.12 -0.01 0.00 -0.02 27 6 0.10 -0.20 -0.08 -0.06 0.14 0.05 0.00 0.02 0.01 28 6 0.02 0.11 -0.16 -0.00 -0.10 0.12 -0.01 -0.01 0.01 29 6 0.02 0.13 -0.14 -0.01 -0.10 0.09 0.01 -0.01 0.01 30 1 0.06 -0.09 -0.10 -0.07 0.04 0.06 0.03 0.01 0.02 31 1 -0.11 0.26 0.03 0.05 -0.22 -0.04 0.02 -0.02 -0.00 32 1 0.09 -0.21 -0.07 -0.10 0.14 0.02 0.04 0.03 0.02 33 1 -0.13 0.21 0.12 0.06 -0.16 -0.10 0.02 -0.01 -0.00 34 1 0.03 -0.15 0.04 -0.05 0.09 -0.05 0.04 0.02 0.01 35 6 0.06 0.01 -0.10 0.03 -0.02 -0.02 0.00 -0.00 0.00 36 6 -0.03 -0.01 -0.04 -0.01 -0.00 -0.01 0.00 0.00 0.00 37 1 -0.16 -0.04 -0.06 -0.03 -0.01 -0.02 -0.00 0.00 0.00 38 1 -0.08 -0.02 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 39 1 0.04 0.01 0.08 0.01 -0.00 0.01 0.00 0.00 0.00 40 1 0.09 -0.08 -0.13 0.01 -0.02 -0.05 0.01 -0.03 -0.00 34 35 36 A A A Frequencies -- 712.0560 715.5885 721.1071 Red. masses -- 1.8092 1.7802 5.4261 Frc consts -- 0.5405 0.5371 1.6624 IR Inten -- 54.1418 49.1898 49.5854 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.15 0.04 0.03 2 6 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.18 -0.00 -0.06 3 6 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.11 0.11 0.11 4 6 -0.02 -0.00 0.02 0.01 0.01 -0.01 -0.11 0.10 0.14 5 6 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.20 -0.01 0.07 6 6 -0.00 -0.03 -0.00 0.00 0.02 -0.00 -0.01 -0.13 -0.15 7 6 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.02 -0.11 -0.15 8 1 0.02 0.04 -0.04 -0.01 -0.03 0.03 0.14 0.04 -0.12 9 1 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.24 0.07 -0.21 10 1 0.03 0.04 -0.03 -0.02 -0.04 0.03 0.24 0.12 -0.02 11 1 -0.03 0.00 -0.00 0.01 -0.01 0.01 -0.28 0.13 -0.12 12 1 0.02 0.04 -0.02 -0.01 -0.04 0.02 0.09 0.14 0.03 13 6 0.01 -0.02 -0.09 -0.00 0.00 0.01 -0.06 -0.08 0.06 14 6 0.03 0.03 0.07 -0.00 -0.00 -0.01 -0.12 0.01 -0.02 15 6 0.02 -0.07 -0.12 -0.00 0.01 0.02 -0.13 0.03 0.01 16 6 -0.01 0.00 0.07 0.00 -0.00 -0.01 0.07 0.09 -0.06 17 6 -0.02 -0.04 -0.13 0.00 0.01 0.02 0.08 -0.06 0.05 18 6 -0.02 0.05 0.05 0.00 -0.01 -0.01 0.07 -0.08 0.02 19 1 -0.00 0.22 0.44 0.00 -0.03 -0.05 0.08 -0.00 -0.05 20 1 0.02 0.12 0.15 -0.00 -0.02 -0.02 -0.06 -0.14 0.08 21 1 0.00 0.24 0.53 -0.00 -0.03 -0.07 0.09 0.07 -0.08 22 1 0.03 0.10 0.15 -0.00 -0.01 -0.02 -0.14 -0.13 0.08 23 1 0.02 0.20 0.44 -0.00 -0.03 -0.06 -0.03 0.05 -0.06 24 6 -0.02 0.01 0.00 -0.09 -0.03 -0.04 0.02 0.01 0.01 25 6 0.00 -0.00 0.02 0.07 0.02 0.02 -0.04 -0.01 -0.01 26 6 -0.02 -0.01 0.01 -0.13 -0.04 -0.05 0.00 0.00 0.01 27 6 0.02 -0.02 -0.01 0.06 0.02 0.02 -0.04 -0.02 -0.02 28 6 -0.02 0.01 -0.02 -0.13 -0.04 -0.04 0.01 0.00 -0.00 29 6 0.01 0.02 -0.01 0.07 0.02 0.03 -0.03 -0.01 -0.02 30 1 0.08 0.02 0.01 0.45 0.14 0.16 0.09 0.02 0.02 31 1 0.02 0.04 0.02 0.17 0.04 0.06 0.21 0.07 0.08 32 1 0.10 0.00 0.03 0.54 0.17 0.20 0.14 0.03 0.04 33 1 0.03 0.03 0.03 0.16 0.04 0.06 0.21 0.08 0.09 34 1 0.08 0.01 0.03 0.44 0.14 0.17 0.09 0.02 0.03 35 6 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 36 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 37 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.02 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 39 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.05 -0.01 -0.07 40 1 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.09 0.08 -0.08 37 38 39 A A A Frequencies -- 761.8378 763.5100 766.1948 Red. masses -- 1.7343 1.8980 1.8751 Frc consts -- 0.5931 0.6519 0.6486 IR Inten -- 22.7183 49.4787 38.9394 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 -0.08 0.06 -0.00 -0.01 0.01 0.04 0.10 -0.07 3 6 0.02 0.05 -0.04 0.00 0.01 -0.01 -0.01 -0.06 0.03 4 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 6 0.01 0.06 -0.05 -0.00 0.01 -0.01 -0.04 -0.07 0.05 6 6 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 0.02 7 6 0.01 0.06 -0.03 0.00 0.01 -0.00 -0.01 -0.05 0.06 8 1 -0.03 -0.07 0.06 -0.00 -0.01 0.01 0.02 0.08 -0.04 9 1 -0.08 -0.32 0.24 -0.01 -0.05 0.04 0.14 0.36 -0.25 10 1 -0.08 -0.24 0.17 -0.02 -0.04 0.02 0.06 0.26 -0.20 11 1 -0.07 -0.31 0.23 -0.01 -0.05 0.04 0.12 0.34 -0.25 12 1 -0.02 -0.06 0.04 -0.01 -0.01 0.01 0.01 0.05 -0.04 13 6 -0.00 -0.02 -0.04 0.01 0.09 0.17 0.00 -0.00 -0.02 14 6 0.01 0.01 0.02 -0.00 -0.05 -0.09 0.01 0.00 0.01 15 6 0.01 0.00 -0.00 0.00 0.01 0.02 0.01 -0.00 -0.00 16 6 -0.00 0.01 0.03 -0.01 -0.06 -0.11 -0.01 -0.00 0.01 17 6 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.01 -0.00 18 6 0.00 0.01 0.02 -0.01 -0.04 -0.09 -0.00 0.01 0.00 19 1 0.00 -0.02 -0.02 -0.00 0.03 0.06 -0.01 -0.00 -0.00 20 1 -0.01 -0.07 -0.13 0.02 0.26 0.51 0.00 -0.01 -0.04 21 1 -0.01 -0.05 -0.10 0.01 0.18 0.37 -0.01 -0.02 -0.02 22 1 0.00 -0.05 -0.13 0.02 0.26 0.52 0.01 -0.00 -0.04 23 1 0.01 -0.01 -0.02 -0.00 0.03 0.07 0.00 -0.01 -0.00 24 6 0.11 0.03 0.04 0.04 0.01 0.01 0.11 0.04 0.04 25 6 -0.06 -0.02 -0.03 -0.02 -0.01 -0.00 -0.07 -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 -0.02 -0.01 -0.01 -0.07 -0.03 -0.03 28 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.00 29 6 -0.06 -0.02 -0.02 -0.02 -0.01 -0.00 -0.06 -0.01 -0.02 30 1 0.05 0.02 0.02 0.01 -0.00 0.01 0.03 0.01 0.01 31 1 0.37 0.10 0.13 0.12 0.03 0.04 0.33 0.11 0.12 32 1 0.27 0.09 0.10 0.09 0.03 0.03 0.25 0.07 0.09 33 1 0.39 0.10 0.14 0.12 0.04 0.05 0.35 0.11 0.14 34 1 0.07 0.03 0.02 0.02 0.01 0.01 0.06 0.01 0.02 35 6 0.01 0.00 -0.01 0.03 0.01 -0.04 -0.02 0.00 0.02 36 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.02 0.00 0.02 37 1 -0.02 -0.01 -0.01 -0.08 -0.03 -0.02 0.03 0.02 0.02 38 1 -0.02 -0.01 -0.00 -0.04 -0.01 0.02 0.04 0.01 0.03 39 1 0.01 -0.00 0.01 0.04 0.01 0.06 0.01 0.01 0.00 40 1 0.03 -0.04 -0.02 0.03 0.04 0.00 0.00 -0.02 0.04 40 41 42 A A A Frequencies -- 817.4941 862.4669 867.1917 Red. masses -- 3.5688 1.2467 1.2462 Frc consts -- 1.4052 0.5464 0.5522 IR Inten -- 126.4003 0.6141 0.1006 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 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.03 4 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.06 0.04 5 6 0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.01 6 6 -0.02 -0.02 -0.02 0.00 0.00 -0.00 0.01 0.05 -0.04 7 6 -0.01 -0.02 -0.02 0.00 0.00 -0.00 0.02 0.05 -0.04 8 1 0.01 -0.01 -0.02 -0.01 -0.03 0.02 -0.10 -0.36 0.27 9 1 -0.02 0.10 -0.10 -0.01 -0.03 0.02 -0.11 -0.36 0.26 10 1 0.03 0.12 -0.05 -0.00 -0.00 -0.00 0.01 0.04 -0.03 11 1 0.01 0.09 -0.06 0.01 0.03 -0.02 0.11 0.40 -0.29 12 1 -0.01 -0.02 0.01 0.01 0.03 -0.02 0.08 0.31 -0.23 13 6 0.00 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.03 0.00 0.01 -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 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.02 0.04 -0.01 0.00 0.03 0.07 -0.00 -0.00 -0.00 18 6 -0.01 0.03 -0.00 0.00 0.03 0.07 -0.00 -0.00 -0.00 19 1 -0.02 0.01 0.01 -0.02 -0.22 -0.43 0.00 0.01 0.02 20 1 0.02 0.02 -0.10 -0.01 -0.23 -0.45 0.00 0.01 0.03 21 1 -0.02 -0.06 -0.07 0.00 0.00 0.01 -0.00 0.00 0.00 22 1 0.04 0.01 -0.09 0.01 0.23 0.45 -0.00 -0.01 -0.02 23 1 0.01 -0.00 0.03 0.02 0.21 0.43 -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 -0.00 -0.00 -0.00 0.02 0.01 0.01 26 6 0.01 -0.01 -0.04 -0.00 -0.00 -0.00 0.03 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 0.00 0.00 0.00 -0.03 -0.01 -0.01 29 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 30 1 -0.02 -0.02 -0.00 -0.02 -0.01 -0.01 0.15 0.05 0.05 31 1 0.00 -0.03 -0.00 -0.02 -0.01 -0.01 0.18 0.05 0.06 32 1 -0.01 0.01 0.03 -0.01 -0.00 -0.00 0.01 0.00 0.01 33 1 0.05 -0.05 -0.02 0.02 0.01 0.01 -0.17 -0.05 -0.06 34 1 0.02 0.02 -0.01 0.02 0.01 0.01 -0.17 -0.05 -0.06 35 6 0.19 0.02 -0.19 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 6 -0.12 -0.02 -0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 -0.55 -0.18 -0.21 0.00 0.00 -0.00 -0.00 -0.00 -0.00 38 1 -0.36 -0.12 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 0.15 0.02 0.25 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.32 -0.14 -0.14 -0.00 0.00 0.00 0.00 -0.01 -0.01 43 44 45 A A A Frequencies -- 869.5932 941.7605 946.6898 Red. masses -- 1.2448 1.3697 1.3586 Frc consts -- 0.5546 0.7157 0.7174 IR Inten -- 0.0399 0.5921 0.8217 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 -0.00 0.01 3 6 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 4 6 0.01 0.02 -0.02 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 -0.01 0.01 6 6 -0.01 -0.02 0.02 -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 0.04 0.13 -0.10 -0.00 -0.01 0.00 -0.02 -0.05 0.03 9 1 0.04 0.15 -0.11 -0.00 0.01 -0.01 0.00 0.02 -0.02 10 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.05 -0.03 11 1 -0.04 -0.16 0.11 -0.00 -0.01 0.01 -0.00 -0.01 0.01 12 1 -0.03 -0.13 0.09 -0.00 -0.01 0.01 -0.01 -0.04 0.03 13 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 0.00 0.01 14 6 0.00 -0.00 -0.00 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 -0.04 -0.09 0.00 0.01 0.01 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.04 0.08 -0.00 -0.01 -0.01 19 1 -0.00 -0.01 -0.03 -0.02 -0.24 -0.48 0.00 0.03 0.06 20 1 -0.00 -0.02 -0.03 -0.00 0.02 0.04 0.00 -0.00 -0.01 21 1 -0.00 -0.00 -0.00 0.01 0.26 0.51 0.00 -0.03 -0.06 22 1 0.00 0.02 0.03 0.01 0.03 0.05 -0.00 -0.00 0.00 23 1 0.00 0.02 0.03 -0.03 -0.25 -0.51 0.00 0.03 0.06 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.02 25 6 0.06 0.02 0.02 0.01 0.00 0.00 0.09 0.02 0.03 26 6 0.07 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 -0.09 -0.03 -0.03 28 6 -0.06 -0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.06 -0.02 -0.02 0.01 0.00 0.00 0.08 0.02 0.03 30 1 0.37 0.12 0.13 -0.05 -0.02 -0.02 -0.48 -0.16 -0.17 31 1 0.45 0.13 0.16 -0.00 0.00 0.00 -0.01 0.00 -0.00 32 1 0.02 0.01 0.01 0.06 0.02 0.03 0.53 0.16 0.20 33 1 -0.43 -0.13 -0.16 0.01 -0.00 0.00 0.06 0.02 0.03 34 1 -0.40 -0.12 -0.15 -0.06 -0.02 -0.02 -0.49 -0.15 -0.19 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 -0.00 -0.00 0.02 0.00 0.01 0.01 0.00 0.00 38 1 -0.01 -0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.00 39 1 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 40 1 0.00 0.01 0.01 -0.00 -0.02 -0.04 -0.01 0.01 0.00 46 47 48 A A A Frequencies -- 954.1053 992.9517 998.1817 Red. masses -- 1.3628 1.3907 1.3860 Frc consts -- 0.7309 0.8079 0.8136 IR Inten -- 0.5208 0.8888 0.0474 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 0.07 -0.05 0.00 0.00 -0.00 -0.00 -0.01 0.01 4 6 0.00 0.01 -0.01 -0.00 -0.00 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 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 7 6 0.03 0.08 -0.06 -0.00 -0.00 0.00 0.00 0.01 -0.01 8 1 -0.12 -0.44 0.34 0.00 0.01 -0.01 -0.01 -0.05 0.03 9 1 0.03 0.09 -0.06 -0.00 -0.01 0.01 0.02 0.07 -0.05 10 1 0.13 0.47 -0.34 0.00 -0.00 0.00 -0.01 -0.04 0.03 11 1 -0.01 -0.06 0.04 0.00 0.01 -0.01 -0.01 -0.03 0.02 12 1 -0.10 -0.40 0.30 -0.00 -0.01 0.01 0.02 0.07 -0.05 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 0.03 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 -0.00 0.01 0.01 0.22 0.46 0.00 -0.01 -0.02 20 1 -0.00 -0.01 -0.00 -0.02 -0.22 -0.43 0.00 0.01 0.02 21 1 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 0.01 0.21 0.43 0.00 -0.01 -0.01 23 1 0.00 -0.00 0.00 -0.03 -0.23 -0.43 0.00 0.01 0.02 24 6 0.00 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 -0.08 -0.02 -0.03 27 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.07 0.02 0.03 29 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.02 -0.03 30 1 0.06 0.02 0.02 0.02 0.00 0.01 0.47 0.17 0.17 31 1 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.38 -0.12 -0.14 32 1 -0.06 -0.02 -0.02 -0.01 -0.00 -0.00 -0.05 -0.02 -0.03 33 1 0.02 0.00 0.00 0.02 0.00 0.01 0.44 0.14 0.16 34 1 0.05 0.02 0.02 -0.01 -0.00 -0.01 -0.45 -0.14 -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 0.00 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 -0.01 -0.00 0.00 39 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 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 -- 1003.0999 1012.1631 1014.2341 Red. masses -- 1.3776 1.3138 1.7151 Frc consts -- 0.8167 0.7930 1.0395 IR Inten -- 0.0090 0.8520 1.1236 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 -0.07 0.06 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 4 6 0.01 0.05 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.00 6 6 -0.02 -0.08 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.03 0.07 -0.06 -0.00 0.00 0.00 -0.01 0.01 0.00 8 1 -0.10 -0.38 0.29 -0.01 -0.01 0.01 -0.01 -0.01 0.02 9 1 0.12 0.43 -0.32 0.00 0.01 -0.00 0.01 0.01 -0.01 10 1 -0.05 -0.14 0.11 0.00 -0.00 -0.00 0.01 -0.00 0.00 11 1 -0.07 -0.25 0.19 -0.00 -0.01 0.00 -0.00 -0.01 0.00 12 1 0.11 0.41 -0.29 0.01 0.01 -0.01 0.00 0.00 -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 -0.01 0.02 -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 -0.00 -0.05 -0.09 -0.01 -0.01 0.01 17 6 -0.00 0.00 0.00 0.01 0.04 0.08 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.02 -0.00 0.00 19 1 0.00 0.01 0.02 0.01 0.11 0.23 0.02 -0.01 -0.01 20 1 -0.00 -0.00 -0.01 -0.00 -0.22 -0.44 0.00 0.01 0.02 21 1 -0.00 -0.01 -0.01 0.02 0.26 0.52 -0.01 -0.03 -0.02 22 1 0.00 0.01 0.02 -0.02 -0.22 -0.44 -0.00 0.02 0.02 23 1 -0.00 -0.01 -0.02 0.02 0.12 0.23 -0.01 0.01 -0.03 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 25 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.04 0.08 -0.08 26 6 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.02 0.01 27 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.13 -0.07 28 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.08 0.01 0.04 29 6 0.01 0.00 0.01 -0.00 0.00 0.00 -0.08 0.00 0.09 30 1 -0.08 -0.03 -0.02 0.00 0.01 0.01 0.21 0.12 0.19 31 1 0.07 0.02 0.03 -0.01 -0.01 -0.01 -0.45 -0.14 -0.14 32 1 -0.02 -0.01 -0.00 0.02 0.00 0.00 0.53 0.04 0.14 33 1 -0.05 -0.02 -0.02 -0.01 0.00 -0.00 -0.41 -0.10 -0.17 34 1 0.07 0.03 0.03 0.01 0.00 -0.00 0.22 0.16 0.03 35 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 36 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 37 1 0.01 0.01 -0.00 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 38 1 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.01 -0.00 0.01 39 1 -0.01 -0.00 -0.01 0.04 0.01 0.05 0.01 0.00 0.01 40 1 -0.00 -0.01 -0.03 0.02 0.01 0.07 0.01 -0.00 0.02 52 53 54 A A A Frequencies -- 1015.7619 1016.4174 1017.2342 Red. masses -- 3.0757 5.0933 4.8786 Frc consts -- 1.8697 3.1002 2.9743 IR Inten -- 4.8825 7.5135 1.2173 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 2 6 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 3 6 -0.03 -0.04 -0.09 0.06 0.10 0.17 -0.08 -0.15 -0.19 4 6 -0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 0.02 -0.03 5 6 0.10 0.01 0.03 -0.21 -0.01 -0.06 0.24 -0.03 0.11 6 6 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 0.01 -0.01 7 6 -0.07 0.05 0.05 0.14 -0.13 -0.09 -0.17 0.13 0.11 8 1 -0.07 0.06 0.05 0.15 -0.06 -0.17 -0.15 0.16 0.12 9 1 -0.01 0.04 -0.02 -0.01 -0.10 0.06 -0.06 -0.05 0.06 10 1 0.09 -0.05 0.08 -0.19 0.09 -0.14 0.29 0.14 0.01 11 1 0.02 0.06 -0.05 -0.01 -0.05 0.06 -0.04 -0.17 0.10 12 1 -0.06 -0.11 -0.05 0.07 0.14 0.16 -0.09 -0.00 -0.30 13 6 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 14 6 -0.03 0.06 -0.03 -0.12 0.22 -0.10 -0.08 0.14 -0.06 15 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 16 6 -0.04 -0.06 0.03 -0.15 -0.22 0.11 -0.09 -0.13 0.07 17 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 6 0.08 -0.00 -0.00 0.27 -0.01 -0.02 0.17 -0.01 -0.01 19 1 0.08 -0.01 -0.01 0.28 0.01 0.04 0.18 0.01 0.01 20 1 0.01 0.00 -0.00 0.04 -0.02 -0.06 0.03 -0.00 -0.02 21 1 -0.04 -0.06 0.03 -0.15 -0.21 0.14 -0.10 -0.14 0.07 22 1 -0.00 0.01 -0.00 -0.01 0.03 -0.00 -0.01 0.04 0.02 23 1 -0.03 0.07 -0.03 -0.13 0.23 -0.12 -0.08 0.14 -0.08 24 6 -0.01 0.02 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 25 6 0.02 0.17 -0.11 0.00 -0.01 0.01 -0.01 -0.12 0.08 26 6 -0.05 -0.02 -0.03 -0.00 -0.00 -0.01 0.02 0.00 0.02 27 6 0.14 -0.16 -0.04 -0.00 0.01 0.01 -0.09 0.12 0.04 28 6 -0.06 -0.03 -0.02 -0.00 -0.00 -0.00 0.03 0.01 0.00 29 6 -0.04 0.03 0.20 0.01 -0.00 -0.01 0.03 -0.02 -0.14 30 1 -0.32 -0.06 0.11 -0.01 -0.02 -0.02 0.18 0.00 -0.09 31 1 0.36 0.11 0.16 0.03 0.01 0.01 -0.16 -0.05 -0.08 32 1 -0.31 -0.31 -0.21 -0.03 0.00 -0.00 0.11 0.19 0.12 33 1 0.33 0.11 0.10 0.03 -0.00 0.01 -0.13 -0.06 -0.03 34 1 -0.18 0.11 -0.20 -0.03 -0.02 -0.00 0.08 -0.10 0.12 35 6 0.01 0.00 -0.01 0.03 0.02 -0.02 0.00 0.00 -0.02 36 6 -0.00 -0.01 0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 37 1 0.04 0.03 0.01 0.13 0.09 0.01 0.09 0.03 0.03 38 1 0.04 0.02 -0.01 0.14 0.06 -0.03 0.04 0.01 -0.04 39 1 -0.05 -0.01 -0.05 -0.17 -0.02 -0.17 -0.04 -0.02 -0.06 40 1 -0.02 -0.02 -0.09 -0.07 -0.03 -0.25 -0.06 -0.03 -0.15 55 56 57 A A A Frequencies -- 1017.9544 1021.3082 1043.8204 Red. masses -- 1.3423 1.4110 2.9628 Frc consts -- 0.8195 0.8672 1.9020 IR Inten -- 0.8901 19.7177 3.0285 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.02 0.01 -0.03 -0.01 0.01 0.01 2 6 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 6 0.01 0.05 -0.04 0.01 0.01 0.00 -0.00 0.00 -0.00 4 6 -0.02 -0.08 0.05 -0.01 -0.00 0.02 0.01 -0.01 -0.01 5 6 0.03 0.07 -0.05 -0.00 0.01 -0.02 0.00 0.00 0.00 6 6 -0.02 -0.05 0.04 0.00 -0.01 0.00 -0.00 0.00 0.01 7 6 0.00 0.02 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 8 1 -0.04 -0.14 0.11 -0.02 -0.04 0.04 0.01 -0.01 0.00 9 1 0.08 0.30 -0.22 0.05 0.04 -0.04 -0.02 0.01 0.01 10 1 -0.11 -0.40 0.31 -0.02 -0.08 0.02 -0.00 0.01 0.01 11 1 0.13 0.43 -0.32 -0.00 0.07 -0.04 0.01 -0.01 -0.01 12 1 -0.10 -0.33 0.24 0.04 -0.06 0.04 -0.02 0.00 0.00 13 6 -0.00 0.00 0.00 0.02 0.01 -0.03 -0.00 -0.00 -0.00 14 6 -0.01 0.01 -0.01 -0.02 0.05 -0.01 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.03 -0.00 -0.01 0.01 -0.00 0.00 16 6 -0.01 -0.01 0.00 -0.03 -0.04 0.03 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.00 18 6 0.02 -0.00 -0.00 0.05 0.00 0.00 0.00 -0.00 0.00 19 1 0.02 0.00 0.00 0.05 -0.02 -0.04 0.00 -0.01 -0.00 20 1 0.00 -0.00 -0.01 0.03 0.00 0.04 -0.02 -0.00 0.01 21 1 -0.01 -0.01 0.02 -0.03 -0.07 -0.02 -0.01 0.01 -0.01 22 1 0.00 -0.00 -0.02 -0.03 0.04 0.06 0.01 -0.01 0.01 23 1 -0.01 0.02 0.01 -0.02 0.01 -0.10 -0.02 -0.01 0.00 24 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 -0.10 -0.04 25 6 -0.00 -0.02 0.01 -0.00 -0.01 0.01 0.03 0.02 -0.11 26 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.07 -0.05 0.24 27 6 -0.02 0.02 0.01 0.00 0.01 -0.00 -0.03 0.07 0.03 28 6 0.01 0.00 0.00 -0.00 0.00 -0.01 0.03 0.16 -0.20 29 6 0.01 -0.00 -0.02 0.01 0.00 0.00 -0.02 -0.07 0.09 30 1 0.03 -0.00 -0.02 -0.04 0.02 -0.02 0.10 -0.35 0.15 31 1 -0.03 -0.01 -0.01 0.03 0.01 -0.00 0.15 -0.04 -0.47 32 1 0.03 0.03 0.03 -0.02 0.00 -0.03 -0.02 0.10 0.03 33 1 -0.03 -0.02 -0.01 0.00 0.02 0.02 -0.01 -0.40 0.30 34 1 0.03 -0.01 0.03 0.00 -0.01 0.00 0.17 -0.14 -0.31 35 6 0.01 0.01 -0.01 -0.07 -0.04 0.07 0.02 0.00 0.00 36 6 -0.01 -0.00 0.02 0.04 0.04 -0.08 -0.01 -0.01 -0.00 37 1 0.08 0.03 0.02 -0.34 -0.19 -0.06 0.01 0.01 -0.00 38 1 0.04 0.01 -0.03 -0.27 -0.10 0.10 0.01 0.00 -0.01 39 1 -0.06 -0.02 -0.07 0.35 0.05 0.38 -0.03 -0.01 -0.03 40 1 -0.04 -0.01 -0.11 0.17 0.09 0.59 0.01 0.00 -0.01 58 59 60 A A A Frequencies -- 1046.4118 1047.1469 1054.6846 Red. masses -- 2.7395 2.6957 1.3255 Frc consts -- 1.7673 1.7416 0.8687 IR Inten -- 7.1095 5.1224 11.3796 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 2 6 -0.08 0.00 -0.02 -0.04 -0.00 -0.01 0.02 -0.00 0.01 3 6 -0.05 0.05 0.05 -0.03 0.03 0.03 -0.00 -0.00 -0.01 4 6 0.10 -0.13 -0.14 0.05 -0.07 -0.07 -0.01 0.01 0.01 5 6 0.09 -0.00 0.03 0.05 -0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.12 0.17 -0.01 0.07 0.09 -0.00 -0.01 -0.02 7 6 -0.00 -0.05 -0.08 -0.00 -0.03 -0.04 -0.00 0.00 0.00 8 1 -0.18 -0.13 -0.23 -0.11 -0.08 -0.12 0.00 -0.01 0.02 9 1 -0.32 0.24 0.20 -0.17 0.14 0.11 -0.00 -0.01 -0.02 10 1 0.10 0.02 0.05 0.05 -0.00 0.02 -0.00 0.00 0.02 11 1 -0.12 -0.23 -0.35 -0.07 -0.12 -0.20 0.01 0.02 0.02 12 1 -0.33 0.15 0.07 -0.18 0.07 0.05 -0.03 -0.02 0.01 13 6 0.03 0.04 -0.02 -0.04 -0.06 0.03 -0.00 -0.00 -0.00 14 6 0.05 -0.01 0.01 -0.09 0.02 -0.01 -0.01 0.00 0.00 15 6 -0.11 0.03 -0.01 0.19 -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 0.08 -0.07 0.03 -0.15 0.13 -0.06 -0.01 0.01 -0.00 18 6 -0.04 0.03 -0.01 0.06 -0.06 0.03 0.01 -0.01 0.00 19 1 -0.03 0.15 -0.08 0.05 -0.30 0.14 0.01 -0.03 0.02 20 1 0.24 -0.00 -0.00 -0.44 0.00 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 -0.11 0.19 -0.08 0.19 -0.36 0.17 0.01 -0.03 0.02 23 1 0.17 0.04 -0.04 -0.31 -0.08 0.06 -0.03 -0.02 -0.01 24 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 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 -0.01 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 -0.00 -0.00 -0.02 0.03 -0.01 0.01 -0.03 0.00 31 1 -0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 32 1 -0.00 -0.01 0.01 0.00 0.00 -0.02 -0.00 0.01 0.01 33 1 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.01 -0.02 -0.00 34 1 -0.01 0.01 0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.01 35 6 0.01 0.02 0.01 -0.02 -0.02 0.01 -0.02 0.07 0.03 36 6 -0.00 -0.02 -0.01 0.01 0.02 -0.01 0.04 -0.13 -0.04 37 1 -0.08 0.02 -0.06 -0.02 -0.04 0.01 -0.47 0.14 -0.33 38 1 0.06 0.04 0.07 -0.08 -0.04 -0.01 0.44 0.29 0.47 39 1 -0.05 0.03 -0.01 0.09 -0.00 0.08 -0.26 0.21 -0.01 40 1 0.02 -0.01 0.02 0.01 0.01 0.09 0.03 -0.01 0.06 61 62 63 A A A Frequencies -- 1088.7458 1096.6929 1097.9191 Red. masses -- 2.2097 1.9937 1.8107 Frc consts -- 1.5433 1.4128 1.2860 IR Inten -- 53.9464 9.6270 14.4911 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 2 6 0.02 0.01 0.02 0.03 0.00 0.02 -0.07 -0.03 -0.07 3 6 -0.02 -0.01 -0.02 -0.02 0.00 -0.00 0.08 0.01 0.05 4 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.02 0.01 5 6 -0.00 0.02 0.02 0.00 0.01 0.01 0.01 -0.05 -0.06 6 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.05 0.04 0.08 7 6 0.03 -0.01 -0.00 0.02 -0.01 -0.01 -0.11 0.04 0.01 8 1 0.07 0.00 0.04 0.04 -0.01 0.01 -0.27 -0.02 -0.12 9 1 -0.08 0.01 -0.03 -0.08 0.02 -0.01 0.29 -0.03 0.07 10 1 -0.03 0.09 0.12 -0.02 0.05 0.07 0.12 -0.31 -0.38 11 1 0.06 0.01 0.04 0.01 -0.00 -0.00 -0.16 -0.03 -0.09 12 1 -0.15 0.03 -0.01 -0.12 0.03 0.01 0.54 -0.12 -0.00 13 6 -0.01 0.01 -0.00 -0.02 -0.02 0.01 -0.00 0.01 -0.00 14 6 -0.00 -0.02 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.00 15 6 0.02 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 16 6 -0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.00 17 6 0.00 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.01 0.01 18 6 0.02 0.01 -0.01 -0.00 0.01 -0.00 0.01 0.01 -0.00 19 1 0.03 0.07 -0.04 -0.00 0.05 -0.03 0.02 0.03 -0.02 20 1 -0.04 -0.04 0.02 0.05 0.02 -0.01 -0.03 -0.03 0.01 21 1 -0.10 0.06 -0.02 -0.02 -0.00 -0.00 -0.05 0.03 -0.01 22 1 0.02 0.05 -0.03 0.01 0.06 -0.03 0.01 0.01 -0.01 23 1 -0.06 -0.05 0.03 0.04 0.00 -0.02 -0.04 -0.03 0.02 24 6 0.10 -0.17 -0.10 -0.05 0.16 0.00 -0.01 0.03 -0.01 25 6 0.00 -0.08 0.04 0.04 -0.10 -0.02 0.01 -0.03 0.00 26 6 -0.05 0.06 0.09 -0.01 -0.01 0.03 -0.01 0.00 0.01 27 6 0.04 -0.03 -0.07 -0.00 0.07 -0.05 0.00 0.02 -0.02 28 6 -0.01 0.01 0.01 0.03 -0.12 0.03 0.01 -0.03 0.01 29 6 -0.03 0.07 0.02 -0.04 0.05 0.09 -0.01 0.02 0.02 30 1 -0.17 0.59 -0.07 -0.10 0.18 0.06 -0.04 0.09 0.01 31 1 -0.02 0.04 0.06 0.19 -0.34 -0.24 0.05 -0.08 -0.05 32 1 0.09 0.09 -0.33 0.08 0.25 -0.42 0.03 0.07 -0.13 33 1 -0.14 0.43 0.04 -0.02 0.03 0.03 -0.02 0.04 0.01 34 1 0.01 -0.06 0.07 0.25 -0.37 -0.36 0.06 -0.10 -0.09 35 6 0.07 0.03 0.05 -0.05 -0.02 -0.04 0.08 0.03 0.05 36 6 -0.06 -0.02 -0.01 0.05 0.02 0.01 -0.07 -0.03 -0.01 37 1 0.01 0.02 -0.02 -0.01 -0.02 0.01 0.03 0.03 -0.01 38 1 0.01 0.01 -0.04 -0.01 -0.01 0.03 0.02 0.01 -0.05 39 1 -0.13 -0.02 -0.11 0.10 0.02 0.08 -0.15 -0.03 -0.13 40 1 0.10 0.02 0.10 -0.09 -0.03 -0.11 0.10 0.06 0.12 64 65 66 A A A Frequencies -- 1099.8718 1105.0122 1112.4324 Red. masses -- 1.7292 2.4785 2.9886 Frc consts -- 1.2325 1.7831 2.1790 IR Inten -- 1.6845 69.9614 73.8922 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 -0.00 -0.01 0.02 0.05 -0.04 -0.01 -0.03 2 6 -0.04 0.00 -0.01 0.08 -0.03 -0.00 0.32 -0.02 0.09 3 6 -0.00 -0.01 -0.01 0.05 0.03 0.05 0.01 0.03 0.04 4 6 0.02 -0.00 -0.00 -0.06 0.02 0.01 -0.12 0.05 0.02 5 6 -0.01 0.00 -0.00 0.03 -0.03 -0.03 0.08 -0.02 0.01 6 6 0.01 0.00 0.00 0.00 0.02 0.02 -0.07 -0.02 -0.05 7 6 0.00 0.00 0.01 -0.06 0.01 -0.01 -0.03 -0.01 -0.03 8 1 0.05 0.02 0.05 -0.25 -0.08 -0.17 -0.36 -0.16 -0.34 9 1 0.04 -0.01 0.00 0.04 0.01 0.02 -0.28 0.07 -0.04 10 1 -0.02 0.02 0.02 0.10 -0.20 -0.23 0.12 -0.12 -0.10 11 1 0.06 0.01 0.04 -0.21 -0.03 -0.13 -0.37 -0.05 -0.22 12 1 0.04 -0.02 -0.02 0.15 -0.03 0.06 -0.27 0.12 0.09 13 6 0.08 -0.01 -0.00 -0.02 -0.06 0.03 0.04 0.04 -0.02 14 6 0.01 0.11 -0.05 0.02 0.02 -0.00 -0.00 0.02 -0.01 15 6 -0.10 -0.03 0.01 -0.00 0.01 -0.01 -0.03 -0.01 0.01 16 6 0.08 -0.04 0.02 0.00 -0.02 0.01 0.02 0.00 -0.00 17 6 -0.02 0.07 -0.03 0.00 0.03 -0.02 -0.00 -0.01 0.00 18 6 -0.10 -0.06 0.04 -0.03 -0.00 0.00 -0.01 -0.01 0.01 19 1 -0.12 -0.41 0.20 -0.03 0.00 -0.00 -0.01 -0.11 0.06 20 1 0.15 0.16 -0.08 0.12 0.09 -0.05 -0.02 -0.01 0.01 21 1 0.50 -0.27 0.12 0.08 -0.07 0.03 0.07 -0.03 0.01 22 1 -0.11 -0.27 0.15 -0.00 0.05 -0.01 -0.03 -0.09 0.04 23 1 0.28 0.24 -0.14 0.14 0.06 -0.06 -0.01 0.02 0.00 24 6 0.01 -0.01 -0.01 0.05 -0.12 -0.05 -0.01 0.04 0.01 25 6 0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 26 6 -0.01 0.01 0.02 -0.02 0.03 0.04 0.01 -0.01 -0.01 27 6 0.00 0.00 -0.01 0.01 -0.03 -0.02 -0.00 0.01 0.01 28 6 0.00 -0.01 0.00 -0.01 0.04 -0.01 0.00 -0.01 -0.00 29 6 -0.01 0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.01 0.00 30 1 -0.03 0.10 -0.00 -0.05 0.20 -0.04 0.03 -0.07 0.02 31 1 0.01 -0.02 -0.02 -0.04 0.09 0.05 0.02 -0.03 -0.03 32 1 0.02 0.03 -0.08 0.02 -0.02 -0.04 -0.01 -0.00 0.03 33 1 -0.02 0.05 0.01 -0.05 0.14 0.02 0.02 -0.06 -0.01 34 1 0.03 -0.04 -0.02 -0.06 0.06 0.10 0.02 0.00 -0.01 35 6 0.03 0.01 0.02 -0.15 -0.04 -0.14 0.07 0.01 0.06 36 6 -0.03 -0.01 -0.00 0.16 0.03 0.03 -0.07 -0.00 -0.00 37 1 0.01 0.01 -0.00 -0.10 -0.01 -0.03 0.10 0.01 0.04 38 1 0.01 0.01 -0.02 0.07 0.03 0.16 -0.04 -0.02 -0.11 39 1 -0.06 -0.01 -0.05 0.21 0.09 0.21 -0.10 -0.06 -0.11 40 1 0.04 0.01 0.04 -0.28 -0.11 -0.42 0.13 0.03 0.18 67 68 69 A A A Frequencies -- 1119.4527 1179.7713 1181.1281 Red. masses -- 3.0628 1.1382 1.1311 Frc consts -- 2.2614 0.9334 0.9297 IR Inten -- 41.3493 0.0974 0.3752 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.03 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.02 0.00 -0.01 -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 0.02 -0.01 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.04 5 6 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.04 0.05 6 6 0.01 0.00 0.01 0.01 -0.00 -0.00 0.04 -0.02 -0.01 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 8 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.08 -0.04 -0.07 9 1 0.04 -0.01 0.00 0.05 -0.02 -0.00 0.38 -0.13 -0.04 10 1 -0.00 -0.01 -0.02 -0.02 0.05 0.06 -0.16 0.40 0.49 11 1 0.01 0.00 0.01 -0.04 -0.02 -0.04 -0.37 -0.15 -0.35 12 1 0.04 -0.00 -0.00 0.02 -0.01 -0.00 0.21 -0.08 -0.02 13 6 0.18 0.27 -0.15 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.08 -0.05 0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.00 16 6 0.03 0.07 -0.04 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 -0.01 -0.12 0.06 -0.00 -0.00 0.00 0.01 0.00 -0.00 18 6 0.05 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.04 -0.31 0.13 0.00 0.00 -0.00 -0.00 -0.03 0.02 20 1 -0.33 -0.27 0.16 -0.01 -0.00 0.00 0.09 0.04 -0.02 21 1 -0.05 0.12 -0.06 0.01 -0.01 0.00 -0.11 0.06 -0.03 22 1 -0.10 -0.34 0.16 0.00 0.01 -0.00 -0.00 -0.09 0.04 23 1 -0.43 -0.17 0.11 -0.00 -0.00 0.00 0.03 0.01 -0.01 24 6 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 25 6 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 26 6 -0.01 0.00 0.01 -0.01 0.05 -0.01 0.00 -0.00 0.00 27 6 0.00 0.00 -0.01 -0.02 -0.03 0.07 0.00 0.00 -0.01 28 6 -0.00 -0.00 0.00 0.03 -0.03 -0.04 -0.00 0.00 0.00 29 6 -0.01 0.01 0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 30 1 -0.02 0.07 -0.00 -0.05 0.19 -0.04 0.01 -0.02 0.00 31 1 0.01 -0.01 -0.01 0.23 -0.29 -0.38 -0.02 0.03 0.04 32 1 0.01 0.03 -0.06 -0.14 -0.28 0.60 0.02 0.03 -0.07 33 1 -0.02 0.04 0.01 -0.10 0.42 -0.07 0.01 -0.05 0.01 34 1 0.01 -0.03 -0.02 0.06 -0.07 -0.09 -0.01 0.01 0.01 35 6 -0.05 -0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 36 6 0.05 0.01 0.02 -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 0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.07 0.02 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 -0.12 -0.07 -0.23 0.00 -0.00 -0.00 -0.01 0.01 -0.00 70 71 72 A A A Frequencies -- 1181.9588 1200.0727 1204.3106 Red. masses -- 1.1338 1.1568 1.1557 Frc consts -- 0.9332 0.9816 0.9876 IR Inten -- 0.5826 5.9873 9.5224 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 -0.01 0.00 7 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.05 -0.01 -0.04 8 1 -0.02 -0.01 -0.01 0.07 0.03 0.06 -0.35 -0.14 -0.31 9 1 0.08 -0.03 -0.01 -0.11 0.04 0.01 0.54 -0.18 -0.04 10 1 -0.03 0.08 0.10 0.00 -0.01 -0.01 -0.01 0.03 0.04 11 1 -0.08 -0.03 -0.07 -0.06 -0.02 -0.05 0.27 0.11 0.26 12 1 0.04 -0.02 -0.00 0.09 -0.03 -0.01 -0.43 0.15 0.05 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 -0.00 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 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 19 1 0.01 0.15 -0.07 -0.00 -0.03 0.01 -0.00 -0.07 0.03 20 1 -0.43 -0.20 0.12 0.03 0.02 -0.01 0.07 0.03 -0.02 21 1 0.55 -0.31 0.14 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.02 0.43 -0.22 0.00 0.02 -0.01 0.00 0.07 -0.04 23 1 -0.15 -0.06 0.05 -0.02 -0.01 0.01 -0.06 -0.03 0.02 24 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 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 0.01 -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 0.08 0.02 -0.09 0.02 31 1 -0.01 0.01 0.02 -0.19 0.24 0.31 -0.04 0.04 0.06 32 1 0.01 0.01 -0.03 -0.01 -0.01 0.03 -0.00 0.00 0.00 33 1 0.00 -0.02 0.00 -0.13 0.53 -0.08 -0.02 0.09 -0.01 34 1 -0.00 0.00 0.00 0.21 -0.27 -0.34 0.04 -0.05 -0.06 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 -0.01 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 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.01 73 74 75 A A A Frequencies -- 1209.2968 1300.7973 1306.3641 Red. masses -- 1.1555 4.2266 4.1120 Frc consts -- 0.9956 4.2137 4.1346 IR Inten -- 3.7088 1.0440 10.4807 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 -0.04 -0.07 0.19 0.23 3 6 -0.01 0.00 0.00 -0.03 0.01 0.01 0.14 -0.07 -0.04 4 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.10 -0.05 -0.12 5 6 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.03 0.08 0.10 6 6 0.01 -0.00 0.00 -0.03 0.01 0.00 0.15 -0.06 -0.03 7 6 -0.01 -0.00 -0.01 0.02 0.01 0.02 -0.09 -0.06 -0.12 8 1 -0.05 -0.02 -0.05 0.02 0.01 0.03 -0.16 -0.10 -0.19 9 1 0.08 -0.03 -0.01 0.06 -0.02 -0.00 -0.34 0.11 0.01 10 1 -0.00 0.01 0.01 -0.01 0.02 0.03 0.05 -0.12 -0.14 11 1 0.04 0.02 0.03 -0.04 -0.01 -0.04 0.27 0.10 0.23 12 1 -0.06 0.02 0.01 -0.04 0.02 0.01 0.22 -0.11 -0.04 13 6 -0.01 -0.01 0.00 0.22 -0.13 0.05 -0.03 0.02 -0.00 14 6 0.06 0.03 -0.01 -0.14 -0.03 0.02 0.02 0.01 -0.00 15 6 -0.01 -0.05 0.02 -0.01 0.12 -0.06 0.00 -0.02 0.01 16 6 -0.01 -0.01 0.00 0.10 -0.06 0.03 -0.01 0.01 -0.00 17 6 -0.04 -0.02 0.01 -0.13 -0.04 0.03 0.02 0.01 -0.00 18 6 0.00 0.05 -0.03 -0.02 0.12 -0.06 0.00 -0.02 0.01 19 1 0.02 0.45 -0.22 -0.02 0.21 -0.10 0.00 -0.03 0.02 20 1 -0.42 -0.20 0.11 0.25 0.13 -0.08 -0.04 -0.02 0.01 21 1 -0.01 -0.01 0.00 -0.16 0.09 -0.04 0.02 -0.01 0.01 22 1 -0.02 -0.43 0.22 -0.03 -0.26 0.13 0.00 0.04 -0.02 23 1 0.43 0.20 -0.13 -0.20 -0.05 0.05 0.03 0.01 -0.00 24 6 0.00 -0.00 -0.00 -0.05 -0.09 0.21 -0.02 -0.06 0.13 25 6 0.00 -0.00 -0.00 0.05 -0.04 -0.10 0.03 -0.03 -0.07 26 6 -0.00 0.01 0.00 -0.02 0.11 -0.03 -0.02 0.08 -0.02 27 6 -0.00 0.00 0.00 -0.02 -0.04 0.08 -0.01 -0.03 0.06 28 6 -0.00 0.00 0.00 0.05 -0.05 -0.09 0.03 -0.04 -0.07 29 6 0.00 -0.00 0.00 -0.02 0.10 -0.05 -0.01 0.07 -0.03 30 1 0.01 -0.04 0.01 -0.04 0.21 -0.06 -0.02 0.10 -0.03 31 1 -0.02 0.02 0.03 -0.12 0.17 0.20 -0.08 0.12 0.13 32 1 -0.00 0.00 0.00 0.03 0.06 -0.13 0.02 0.04 -0.08 33 1 -0.01 0.05 -0.01 0.07 -0.26 0.03 0.04 -0.17 0.02 34 1 0.02 -0.03 -0.03 0.09 -0.10 -0.17 0.05 -0.04 -0.07 35 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.07 0.02 0.00 0.08 36 6 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.00 0.01 -0.05 37 1 -0.00 -0.00 0.00 0.06 0.06 0.01 -0.05 -0.08 -0.01 38 1 -0.00 -0.00 0.00 0.08 0.02 -0.03 -0.09 -0.01 0.06 39 1 0.00 -0.00 0.00 -0.05 -0.02 -0.05 0.10 0.03 0.10 40 1 -0.00 -0.00 -0.01 0.16 0.02 0.24 -0.19 -0.06 -0.31 76 77 78 A A A Frequencies -- 1308.8916 1314.7271 1350.4578 Red. masses -- 4.8777 1.8638 1.5061 Frc consts -- 4.9235 1.8981 1.6183 IR Inten -- 3.8072 17.2753 5.1814 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 0.03 -0.09 -0.11 -0.02 0.04 0.05 0.00 -0.02 -0.02 3 6 -0.07 0.03 0.02 0.03 -0.01 -0.01 0.05 -0.01 0.01 4 6 0.05 0.03 0.06 -0.02 -0.01 -0.03 -0.02 0.00 -0.01 5 6 0.02 -0.04 -0.05 -0.01 0.02 0.02 -0.01 0.03 0.03 6 6 -0.07 0.03 0.01 0.04 -0.02 -0.01 0.02 -0.00 0.00 7 6 0.04 0.03 0.06 -0.02 -0.02 -0.03 -0.04 -0.01 -0.02 8 1 0.08 0.05 0.09 -0.05 -0.03 -0.05 0.18 0.08 0.18 9 1 0.16 -0.05 -0.00 -0.08 0.03 0.00 0.08 -0.02 -0.00 10 1 -0.02 0.05 0.06 0.01 -0.02 -0.03 0.03 -0.07 -0.09 11 1 -0.13 -0.04 -0.11 0.07 0.02 0.07 -0.09 -0.03 -0.07 12 1 -0.11 0.06 0.02 0.04 -0.01 -0.01 -0.24 0.09 0.04 13 6 -0.21 0.12 -0.05 -0.03 0.01 -0.01 0.00 -0.00 0.00 14 6 0.13 0.04 -0.02 0.02 0.01 -0.00 0.01 0.01 -0.00 15 6 0.01 -0.12 0.06 0.00 -0.02 0.01 -0.00 -0.00 0.00 16 6 -0.10 0.06 -0.03 -0.02 0.01 -0.00 -0.01 0.00 -0.00 17 6 0.13 0.05 -0.03 0.02 0.01 -0.00 0.00 0.00 -0.00 18 6 0.02 -0.12 0.06 0.00 -0.02 0.01 -0.00 -0.01 0.00 19 1 0.02 -0.16 0.08 0.00 -0.01 -0.00 -0.00 0.04 -0.02 20 1 -0.24 -0.13 0.08 -0.04 -0.02 0.01 0.01 0.00 -0.00 21 1 0.14 -0.08 0.04 0.02 -0.01 0.01 0.02 -0.01 0.00 22 1 0.03 0.25 -0.12 0.00 0.04 -0.02 -0.00 -0.01 0.00 23 1 0.14 0.04 -0.03 0.01 -0.00 -0.01 -0.04 -0.02 0.01 24 6 -0.06 -0.10 0.22 0.00 0.00 -0.01 -0.01 -0.02 0.05 25 6 0.06 -0.05 -0.11 -0.00 0.00 0.01 -0.04 0.07 0.05 26 6 -0.03 0.13 -0.03 0.00 -0.01 0.00 0.01 -0.04 -0.01 27 6 -0.02 -0.04 0.10 0.00 0.00 -0.01 0.02 0.04 -0.08 28 6 0.06 -0.06 -0.11 -0.00 0.00 0.01 -0.02 0.03 0.01 29 6 -0.02 0.12 -0.05 0.00 -0.01 0.00 0.03 -0.10 -0.01 30 1 -0.05 0.20 -0.06 0.00 -0.01 0.00 -0.12 0.51 -0.12 31 1 -0.13 0.19 0.22 0.01 -0.01 -0.01 -0.10 0.14 0.15 32 1 0.03 0.06 -0.13 -0.00 -0.00 0.01 -0.05 -0.10 0.23 33 1 0.07 -0.29 0.03 -0.01 0.02 -0.00 0.05 -0.18 0.01 34 1 0.08 -0.09 -0.16 -0.00 0.00 0.01 0.25 -0.29 -0.43 35 6 0.00 -0.00 -0.02 -0.07 -0.02 -0.21 0.00 0.00 0.00 36 6 -0.01 -0.00 0.01 -0.00 -0.03 0.10 -0.00 -0.00 -0.00 37 1 0.03 0.02 0.01 0.18 0.17 0.04 0.01 0.00 0.00 38 1 0.03 0.01 -0.01 0.22 0.06 -0.11 0.00 0.00 0.00 39 1 -0.00 -0.01 0.00 -0.14 -0.06 -0.15 0.00 0.00 0.01 40 1 0.04 0.02 0.07 0.41 0.13 0.73 0.00 -0.01 -0.01 79 80 81 A A A Frequencies -- 1352.9778 1360.8301 1410.5809 Red. masses -- 1.4855 1.4221 1.1866 Frc consts -- 1.6021 1.5517 1.3911 IR Inten -- 6.6985 3.9863 17.2176 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 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.11 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 0.03 -0.06 -0.07 0.00 -0.00 -0.00 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 0.08 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.38 -0.18 -0.39 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 9 1 -0.18 0.05 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.06 0.16 0.19 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 1 0.19 0.06 0.16 0.01 0.00 0.01 -0.01 -0.00 -0.01 12 1 0.50 -0.18 -0.07 0.03 -0.01 -0.01 0.01 -0.00 -0.00 13 6 0.00 -0.00 0.00 -0.06 0.04 -0.01 0.00 -0.00 -0.00 14 6 0.01 0.01 -0.00 -0.07 -0.06 0.03 -0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 0.01 0.03 -0.01 0.00 0.00 -0.00 16 6 -0.01 0.00 -0.00 0.08 -0.05 0.02 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.01 0.00 0.03 0.09 -0.05 0.00 0.00 -0.00 19 1 -0.00 0.05 -0.02 0.00 -0.55 0.28 -0.00 -0.01 0.00 20 1 0.01 0.01 -0.00 -0.20 -0.11 0.06 -0.00 -0.00 0.00 21 1 0.02 -0.01 0.00 -0.24 0.13 -0.06 -0.01 0.00 -0.00 22 1 -0.00 -0.01 0.01 0.02 0.20 -0.10 0.00 0.00 -0.00 23 1 -0.05 -0.02 0.01 0.56 0.23 -0.14 0.01 0.00 -0.01 24 6 -0.00 -0.01 0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.00 25 6 -0.02 0.03 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 26 6 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 27 6 0.01 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.00 28 6 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.02 -0.05 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 30 1 -0.05 0.23 -0.05 -0.01 0.06 -0.01 -0.00 0.00 -0.00 31 1 -0.05 0.07 0.07 -0.02 0.02 0.02 0.01 -0.01 -0.01 32 1 -0.02 -0.05 0.11 -0.01 -0.01 0.03 0.00 0.01 -0.01 33 1 0.02 -0.09 0.01 0.01 -0.03 0.00 -0.00 0.02 -0.00 34 1 0.12 -0.14 -0.20 0.03 -0.04 -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 -0.01 36 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.03 -0.07 37 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.56 0.06 0.11 38 1 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.35 0.32 0.25 39 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.33 0.01 0.51 40 1 -0.01 -0.00 -0.01 0.01 0.00 0.02 0.00 -0.01 -0.01 82 83 84 A A A Frequencies -- 1466.3362 1469.2234 1470.0079 Red. masses -- 1.9972 2.0307 2.0244 Frc consts -- 2.5301 2.5827 2.5774 IR Inten -- 25.6141 5.3799 44.5502 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 0.01 0.01 0.02 -0.06 -0.07 0.02 -0.06 -0.07 3 6 -0.01 -0.01 -0.01 0.03 0.03 0.05 0.03 0.03 0.05 4 6 0.02 0.00 0.01 -0.09 -0.00 -0.04 -0.09 -0.00 -0.04 5 6 -0.01 0.01 0.01 0.02 -0.05 -0.05 0.02 -0.05 -0.06 6 6 -0.02 0.00 -0.01 0.10 -0.01 0.03 0.10 -0.01 0.03 7 6 0.01 -0.01 -0.00 -0.06 0.03 0.02 -0.06 0.03 0.02 8 1 -0.00 -0.01 -0.02 0.01 0.06 0.09 0.01 0.06 0.09 9 1 0.06 -0.03 -0.02 -0.29 0.13 0.07 -0.30 0.14 0.07 10 1 0.02 -0.06 -0.08 -0.11 0.27 0.33 -0.11 0.27 0.33 11 1 -0.05 -0.03 -0.06 0.20 0.12 0.24 0.19 0.12 0.24 12 1 0.01 -0.01 -0.02 -0.05 0.06 0.07 -0.05 0.06 0.07 13 6 -0.07 0.04 -0.02 -0.08 0.04 -0.02 0.06 -0.03 0.01 14 6 0.01 -0.05 0.02 0.01 -0.05 0.02 -0.01 0.04 -0.02 15 6 0.04 0.07 -0.04 0.04 0.08 -0.04 -0.03 -0.06 0.03 16 6 -0.05 0.03 -0.01 -0.06 0.03 -0.01 0.04 -0.02 0.01 17 6 -0.06 -0.06 0.03 -0.05 -0.06 0.03 0.04 0.05 -0.03 18 6 0.06 0.01 -0.01 0.06 0.01 -0.01 -0.04 -0.01 0.01 19 1 0.06 -0.07 0.03 0.06 -0.08 0.04 -0.05 0.06 -0.03 20 1 0.28 0.08 -0.05 0.27 0.08 -0.05 -0.20 -0.06 0.04 21 1 0.33 -0.19 0.08 0.34 -0.19 0.09 -0.25 0.14 -0.07 22 1 0.03 -0.27 0.13 0.03 -0.27 0.14 -0.03 0.20 -0.10 23 1 0.09 -0.03 0.01 0.09 -0.02 0.01 -0.07 0.02 -0.01 24 6 0.02 0.04 -0.09 -0.01 -0.02 0.04 0.01 0.03 -0.07 25 6 0.01 -0.06 0.03 -0.00 0.03 -0.01 0.01 -0.05 0.02 26 6 -0.04 0.10 0.03 0.02 -0.05 -0.01 -0.03 0.07 0.02 27 6 0.02 0.03 -0.07 -0.01 -0.02 0.03 0.01 0.02 -0.05 28 6 0.05 -0.09 -0.05 -0.02 0.04 0.02 0.03 -0.06 -0.03 29 6 -0.03 0.02 0.06 0.01 -0.01 -0.03 -0.02 0.02 0.04 30 1 -0.01 -0.06 0.09 0.00 0.04 -0.04 -0.00 -0.06 0.06 31 1 -0.16 0.16 0.30 0.07 -0.07 -0.13 -0.10 0.10 0.20 32 1 -0.10 -0.20 0.43 0.05 0.10 -0.20 -0.07 -0.14 0.30 33 1 0.06 -0.35 0.11 -0.03 0.16 -0.05 0.04 -0.24 0.08 34 1 -0.03 -0.02 0.10 0.01 0.01 -0.05 -0.03 -0.01 0.08 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 -0.01 -0.00 37 1 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.04 0.07 -0.03 38 1 0.03 0.02 0.01 0.01 -0.00 -0.01 -0.03 -0.02 -0.02 39 1 0.02 -0.02 0.00 0.00 -0.00 0.01 -0.02 0.06 0.06 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 -- 1476.1325 1500.6958 1514.6206 Red. masses -- 1.0495 1.0454 1.9747 Frc consts -- 1.3473 1.3871 2.6691 IR Inten -- 6.6601 5.4173 3.3795 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 0.01 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 0.01 -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 -0.01 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 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 9 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.01 -0.02 -0.03 -0.00 0.01 0.01 -0.00 0.00 0.00 11 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 12 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 13 6 -0.01 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 0.00 -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 0.01 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 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 20 1 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 21 1 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 22 1 0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.01 23 1 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -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 0.06 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.08 0.03 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 0.01 -0.12 0.06 30 1 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.13 0.45 -0.03 31 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.19 0.29 0.29 32 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.04 0.09 0.04 33 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.12 0.44 -0.02 34 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.23 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 0.02 -0.05 -0.00 0.03 0.01 -0.04 0.00 0.00 -0.00 37 1 0.25 0.48 -0.21 0.29 -0.39 0.28 0.01 -0.01 0.01 38 1 -0.33 -0.26 -0.11 -0.32 -0.01 0.61 -0.01 -0.00 0.02 39 1 -0.27 0.53 0.34 -0.33 0.22 -0.21 -0.01 0.01 -0.01 40 1 -0.00 0.01 0.00 0.04 0.02 0.06 0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 1516.8074 1521.5156 1607.5225 Red. masses -- 1.9964 1.9725 4.8876 Frc consts -- 2.7062 2.6904 7.4414 IR Inten -- 12.4405 8.0751 0.8762 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 0.04 0.04 3 6 -0.11 0.06 0.05 0.00 -0.00 -0.00 0.04 -0.02 -0.02 4 6 -0.05 -0.06 -0.11 0.00 0.00 0.00 -0.01 0.03 0.03 5 6 0.08 0.01 0.04 -0.00 0.00 -0.00 0.03 -0.05 -0.06 6 6 -0.10 0.06 0.04 0.00 -0.00 -0.00 -0.04 0.03 0.03 7 6 -0.06 -0.06 -0.10 0.00 0.00 0.00 -0.01 -0.02 -0.04 8 1 0.40 0.12 0.31 -0.02 -0.01 -0.01 0.08 0.01 0.04 9 1 0.44 -0.12 0.00 -0.02 0.00 -0.00 0.07 0.00 0.03 10 1 0.11 -0.02 0.01 -0.00 -0.00 -0.00 -0.03 0.08 0.10 11 1 0.35 0.09 0.27 -0.01 -0.00 -0.01 -0.04 0.02 0.01 12 1 0.44 -0.12 0.00 -0.02 0.01 -0.00 -0.07 0.01 -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 0.12 0.02 -0.01 0.10 0.01 -0.01 15 6 -0.00 0.00 -0.00 -0.04 0.11 -0.06 -0.07 0.06 -0.03 16 6 -0.00 -0.00 0.00 -0.04 -0.07 0.04 0.15 -0.08 0.04 17 6 0.01 0.00 -0.00 0.13 0.02 -0.01 -0.10 0.02 -0.01 18 6 -0.00 0.01 -0.00 -0.04 0.11 -0.05 0.04 -0.07 0.03 19 1 -0.00 -0.01 0.01 -0.08 -0.43 0.22 0.05 0.12 -0.07 20 1 -0.01 -0.01 0.01 -0.38 -0.23 0.13 0.03 0.09 -0.05 21 1 0.00 -0.01 0.00 -0.07 -0.08 0.04 -0.22 0.13 -0.06 22 1 -0.00 -0.02 0.01 -0.07 -0.39 0.20 -0.09 -0.05 0.03 23 1 -0.02 -0.01 0.00 -0.42 -0.25 0.14 -0.14 -0.11 0.06 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 0.08 -0.18 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 -0.00 -0.07 -0.12 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 -0.13 0.10 30 1 -0.00 0.01 0.00 0.01 -0.02 0.00 -0.09 0.24 0.04 31 1 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.07 0.19 0.03 32 1 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.09 0.21 -0.41 33 1 -0.00 0.01 0.00 0.01 -0.02 0.00 0.08 -0.11 -0.12 34 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 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 -0.01 0.01 -0.01 0.01 0.00 -0.00 38 1 0.00 0.00 0.00 0.01 -0.00 -0.02 0.00 0.00 -0.00 39 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 40 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 91 92 93 A A A Frequencies -- 1608.7193 1609.2995 1621.2645 Red. masses -- 4.9711 4.9293 5.1473 Frc consts -- 7.5799 7.5216 7.9715 IR Inten -- 0.8105 1.6900 0.2048 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 0.06 -0.14 -0.17 -0.01 0.03 0.03 -0.01 -0.01 -0.01 3 6 -0.14 0.10 0.08 0.03 -0.02 -0.01 0.02 0.00 0.01 4 6 0.02 -0.11 -0.15 -0.01 0.02 0.02 -0.02 -0.01 -0.02 5 6 -0.10 0.22 0.26 0.02 -0.04 -0.04 0.01 0.01 0.01 6 6 0.12 -0.13 -0.13 -0.03 0.03 0.02 -0.02 0.00 -0.01 7 6 0.04 0.10 0.15 -0.00 -0.02 -0.02 0.02 0.01 0.02 8 1 -0.29 -0.03 -0.15 0.05 0.00 0.02 -0.03 -0.01 -0.03 9 1 -0.22 -0.02 -0.12 0.05 -0.00 0.02 0.02 -0.02 -0.01 10 1 0.12 -0.33 -0.40 -0.02 0.06 0.07 0.02 -0.01 -0.01 11 1 0.18 -0.06 -0.01 -0.02 0.02 0.01 0.03 0.01 0.03 12 1 0.28 -0.04 0.05 -0.06 0.01 -0.01 -0.01 0.01 0.01 13 6 -0.06 0.03 -0.01 -0.17 0.09 -0.03 -0.00 -0.01 0.00 14 6 0.06 0.00 -0.00 0.18 0.02 -0.02 0.00 0.01 -0.00 15 6 -0.04 0.03 -0.01 -0.13 0.09 -0.04 -0.00 -0.01 0.01 16 6 0.09 -0.05 0.02 0.27 -0.14 0.06 -0.00 0.01 -0.00 17 6 -0.06 0.01 -0.00 -0.19 0.03 -0.01 -0.01 -0.01 0.00 18 6 0.03 -0.04 0.02 0.08 -0.11 0.05 0.00 0.01 -0.01 19 1 0.03 0.07 -0.04 0.10 0.21 -0.11 0.00 -0.02 0.01 20 1 0.03 0.06 -0.03 0.09 0.18 -0.09 0.02 0.00 -0.00 21 1 -0.13 0.08 -0.04 -0.38 0.24 -0.11 0.01 0.00 -0.00 22 1 -0.05 -0.03 0.01 -0.15 -0.07 0.04 0.00 0.02 -0.01 23 1 -0.08 -0.06 0.03 -0.24 -0.19 0.10 -0.01 0.00 -0.00 24 6 0.00 0.01 -0.03 -0.03 -0.05 0.11 -0.05 0.14 0.03 25 6 -0.01 0.01 0.03 0.04 -0.02 -0.10 0.11 -0.20 -0.13 26 6 0.01 0.00 -0.02 -0.02 -0.05 0.08 -0.09 0.29 0.01 27 6 -0.01 -0.01 0.04 0.04 0.07 -0.17 0.05 -0.14 -0.03 28 6 0.01 -0.00 -0.03 -0.04 -0.01 0.11 -0.12 0.22 0.15 29 6 -0.00 -0.01 0.02 0.00 0.07 -0.06 0.09 -0.28 -0.02 30 1 -0.01 0.03 0.01 0.05 -0.14 -0.03 -0.06 0.36 -0.14 31 1 -0.02 0.03 0.02 0.05 -0.13 -0.03 0.16 -0.13 -0.33 32 1 0.01 0.03 -0.06 -0.05 -0.13 0.24 0.07 -0.13 -0.09 33 1 0.01 -0.00 -0.02 -0.05 0.06 0.07 0.07 -0.38 0.12 34 1 0.02 -0.03 -0.03 -0.08 0.13 0.09 -0.15 0.11 0.29 35 6 0.01 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 38 1 0.01 0.01 0.01 -0.01 -0.01 -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 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1624.2295 1624.8252 2936.1494 Red. masses -- 5.1851 5.1234 1.0640 Frc consts -- 8.0593 7.9694 5.4042 IR Inten -- 0.3283 0.1502 207.0951 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 0.14 0.01 0.06 -0.04 -0.00 -0.02 -0.00 0.00 0.00 3 6 -0.25 0.04 -0.05 0.07 -0.01 0.01 0.00 0.00 0.00 4 6 0.24 0.05 0.16 -0.07 -0.01 -0.05 0.00 -0.00 -0.00 5 6 -0.13 -0.01 -0.07 0.04 0.00 0.02 0.00 0.00 0.00 6 6 0.27 -0.05 0.04 -0.08 0.01 -0.01 0.00 0.00 0.00 7 6 -0.23 -0.04 -0.14 0.07 0.01 0.04 0.00 -0.00 0.00 8 1 0.22 0.15 0.28 -0.06 -0.04 -0.08 0.00 -0.00 -0.00 9 1 -0.32 0.16 0.10 0.09 -0.05 -0.03 0.00 -0.00 -0.00 10 1 -0.16 0.02 -0.03 0.05 -0.01 0.01 -0.00 -0.00 -0.00 11 1 -0.22 -0.14 -0.28 0.06 0.04 0.08 -0.00 0.00 0.00 12 1 0.27 -0.15 -0.10 -0.08 0.04 0.03 -0.00 0.00 -0.00 13 6 0.01 0.04 -0.02 0.06 0.13 -0.07 -0.00 0.00 0.00 14 6 -0.04 -0.05 0.02 -0.17 -0.16 0.09 0.00 -0.00 0.00 15 6 0.01 0.08 -0.04 0.06 0.25 -0.13 -0.00 -0.00 -0.00 16 6 -0.00 -0.04 0.02 -0.05 -0.12 0.06 -0.00 -0.00 0.00 17 6 0.05 0.05 -0.03 0.19 0.17 -0.09 0.00 -0.00 0.00 18 6 -0.02 -0.08 0.04 -0.08 -0.24 0.13 -0.00 -0.00 0.00 19 1 -0.01 0.11 -0.06 -0.05 0.35 -0.18 -0.00 0.00 -0.00 20 1 -0.10 -0.01 0.01 -0.35 -0.07 0.05 -0.00 0.00 -0.00 21 1 -0.05 -0.02 0.01 -0.13 -0.10 0.05 0.00 0.00 -0.00 22 1 0.01 -0.10 0.05 0.04 -0.34 0.16 0.00 -0.00 0.00 23 1 0.09 0.01 -0.01 0.34 0.07 -0.05 -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 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 28 6 -0.01 0.02 0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 29 6 0.01 -0.03 -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 0.02 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 33 1 0.01 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.02 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 0.02 37 1 0.01 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.08 -0.10 38 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.48 0.81 -0.24 39 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.10 0.07 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 -- 3011.9711 3048.7041 3135.4405 Red. masses -- 1.0697 1.0983 1.0845 Frc consts -- 5.7178 6.0144 6.2815 IR Inten -- 70.8471 46.6624 20.8583 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 0.00 -0.00 -0.00 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 -0.00 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 -0.00 -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 -0.00 -0.01 0.00 0.03 31 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.22 0.37 0.70 0.14 -0.27 -0.46 0.01 -0.02 -0.03 38 1 -0.08 0.12 -0.05 -0.03 0.03 0.01 -0.00 0.01 -0.00 39 1 0.35 0.32 -0.27 0.52 0.50 -0.39 0.04 0.03 -0.03 40 1 0.00 -0.00 -0.00 -0.05 -0.03 0.03 0.78 0.40 -0.46 100 101 102 A A A Frequencies -- 3152.4590 3161.8928 3163.5810 Red. masses -- 1.0873 1.0863 1.0857 Frc consts -- 6.3667 6.3989 6.4023 IR Inten -- 1.8918 2.0760 0.3726 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 0.00 0.00 0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 10 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 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 0.00 0.00 0.00 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 0.22 -0.01 -0.00 20 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.23 0.39 -0.19 21 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.30 -0.43 0.23 22 1 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.54 -0.03 -0.00 23 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.14 0.23 -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 -0.00 0.00 -0.00 -0.03 0.02 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.01 0.02 -0.00 -0.05 -0.00 0.00 0.00 27 6 -0.01 0.01 0.00 -0.02 0.03 0.01 0.00 -0.00 -0.00 28 6 -0.00 -0.02 0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 29 6 0.03 -0.01 -0.07 -0.01 0.00 0.02 0.00 -0.00 -0.00 30 1 -0.32 0.06 0.84 0.09 -0.02 -0.25 -0.00 0.00 0.01 31 1 -0.00 0.29 -0.22 -0.00 0.15 -0.11 0.00 -0.01 0.01 32 1 0.06 -0.14 -0.05 0.18 -0.41 -0.15 -0.01 0.02 0.01 33 1 -0.04 0.01 0.11 -0.25 0.05 0.64 0.01 -0.00 -0.02 34 1 0.00 0.04 -0.03 -0.00 0.34 -0.27 0.00 -0.01 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 -0.00 -0.00 0.00 40 1 -0.03 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 3164.6521 3170.1411 3170.5409 Red. masses -- 1.0861 1.0896 1.0877 Frc consts -- 6.4090 6.4519 6.4420 IR Inten -- 0.1677 4.4874 4.1061 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 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.08 0.07 0.06 0.01 -0.01 -0.00 0.00 -0.00 -0.00 9 1 -0.12 -0.25 -0.39 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.61 -0.02 0.22 0.01 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.37 0.30 0.27 -0.01 0.01 0.00 -0.00 0.00 0.00 12 1 -0.04 -0.08 -0.13 0.00 0.00 0.00 -0.00 -0.00 -0.00 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 -0.01 0.01 -0.00 0.02 -0.03 0.01 15 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.04 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 0.01 -0.01 0.00 -0.02 0.04 -0.02 18 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.03 -0.00 -0.00 19 1 0.00 -0.00 0.00 0.09 -0.01 -0.00 -0.37 0.02 0.01 20 1 -0.00 0.01 -0.00 -0.07 0.12 -0.06 0.27 -0.45 0.22 21 1 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.04 0.06 -0.03 22 1 0.01 -0.00 -0.00 -0.12 0.01 0.00 0.51 -0.03 -0.00 23 1 -0.00 0.01 -0.00 0.06 -0.10 0.04 -0.22 0.36 -0.16 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 0.03 -0.03 0.00 0.01 -0.01 26 6 -0.00 0.00 0.00 -0.01 -0.00 0.02 -0.00 0.00 0.01 27 6 0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 0.01 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.04 0.03 0.00 -0.01 0.01 29 6 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.00 0.00 0.01 30 1 -0.00 0.00 0.00 0.09 -0.02 -0.23 0.02 -0.00 -0.06 31 1 0.00 -0.00 0.00 -0.01 0.47 -0.36 -0.00 0.12 -0.10 32 1 -0.00 0.01 0.00 0.17 -0.40 -0.14 0.04 -0.09 -0.03 33 1 0.00 -0.00 -0.01 0.10 -0.02 -0.24 0.03 -0.01 -0.08 34 1 0.00 -0.00 0.00 0.00 -0.39 0.30 0.00 -0.10 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 0.00 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 3173.8076 3177.5817 3178.3425 Red. masses -- 1.0893 1.0930 1.0910 Frc consts -- 6.4650 6.5021 6.4932 IR Inten -- 15.6824 41.2935 8.8647 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 0.13 -0.11 -0.09 -0.01 0.01 0.01 0.01 -0.00 -0.00 9 1 0.17 0.36 0.56 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.06 -0.00 -0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 11 1 -0.45 0.36 0.32 -0.01 0.01 0.01 -0.00 0.00 0.00 12 1 -0.06 -0.13 -0.19 -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 -0.01 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 0.04 -0.00 -0.00 0.50 -0.03 -0.01 20 1 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.09 0.14 -0.07 21 1 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.31 0.44 -0.23 22 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 -0.00 0.00 23 1 0.00 -0.00 0.00 -0.02 0.04 -0.02 -0.29 0.47 -0.22 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 -0.05 0.04 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.01 0.01 0.04 0.00 -0.00 -0.00 27 6 -0.00 0.00 0.00 0.01 -0.02 -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 0.05 -0.01 -0.13 -0.00 0.00 0.01 31 1 0.00 -0.01 0.01 -0.01 0.40 -0.31 0.00 -0.03 0.02 32 1 0.00 -0.00 -0.00 -0.10 0.23 0.09 0.01 -0.03 -0.01 33 1 -0.01 0.00 0.01 0.16 -0.03 -0.40 -0.01 0.00 0.02 34 1 -0.00 -0.00 0.00 -0.00 0.53 -0.41 0.00 -0.05 0.04 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 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 109 110 111 A A A Frequencies -- 3184.2080 3184.3923 3186.3470 Red. masses -- 1.0934 1.0934 1.0973 Frc consts -- 6.5317 6.5325 6.5640 IR Inten -- 39.6794 4.5155 36.9128 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 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 4 6 -0.01 0.01 0.01 -0.02 0.01 0.01 0.00 -0.00 -0.00 5 6 -0.03 0.00 -0.01 -0.05 0.00 -0.02 0.00 -0.00 0.00 6 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 0.00 0.00 7 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 8 1 0.07 -0.06 -0.05 0.16 -0.13 -0.11 0.01 -0.01 -0.01 9 1 0.05 0.10 0.15 0.09 0.20 0.31 -0.01 -0.01 -0.02 10 1 0.30 -0.01 0.10 0.60 -0.02 0.21 -0.02 0.00 -0.01 11 1 0.08 -0.07 -0.06 0.19 -0.15 -0.14 -0.01 0.01 0.01 12 1 0.05 0.10 0.15 0.08 0.18 0.27 0.00 0.00 0.01 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.02 0.03 -0.01 0.01 -0.02 0.01 -0.00 0.00 -0.00 15 6 -0.04 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 18 6 -0.05 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.55 -0.03 -0.01 -0.28 0.02 0.00 -0.01 0.00 0.00 20 1 0.15 -0.25 0.12 -0.07 0.12 -0.06 -0.01 0.01 -0.01 21 1 0.06 0.09 -0.05 -0.03 -0.05 0.03 0.01 0.01 -0.01 22 1 0.42 -0.02 -0.00 -0.21 0.01 0.00 0.01 -0.00 -0.00 23 1 0.21 -0.36 0.16 -0.10 0.17 -0.08 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 0.02 -0.02 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.04 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.02 28 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -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 0.00 -0.00 -0.00 0.04 -0.01 -0.10 31 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.35 -0.27 32 1 -0.00 0.01 0.00 -0.01 0.02 0.01 -0.25 0.58 0.21 33 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.18 0.03 0.46 34 1 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.24 0.19 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 -0.01 -0.00 0.00 0.00 0.00 -0.00 112 113 114 A A A Frequencies -- 3190.3038 3192.7320 3198.9008 Red. masses -- 1.0975 1.0934 1.0927 Frc consts -- 6.5814 6.5666 6.5880 IR Inten -- 21.3493 18.6056 11.4794 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 -0.02 -0.04 -0.06 -0.00 -0.00 -0.01 4 6 -0.00 0.00 0.00 0.03 -0.02 -0.02 0.01 -0.00 -0.00 5 6 -0.00 -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 0.00 0.01 0.02 0.02 7 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.05 0.04 0.04 8 1 -0.00 0.00 0.00 -0.11 0.09 0.08 0.62 -0.52 -0.44 9 1 0.00 0.00 0.01 -0.01 -0.03 -0.05 -0.09 -0.17 -0.27 10 1 0.01 -0.00 0.01 -0.19 0.00 -0.07 -0.13 0.00 -0.05 11 1 0.02 -0.01 -0.01 -0.27 0.22 0.19 -0.06 0.05 0.05 12 1 -0.01 -0.03 -0.04 0.22 0.46 0.70 0.02 0.04 0.06 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 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.03 -0.04 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.02 -0.04 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.41 0.02 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 20 1 -0.24 0.39 -0.19 -0.02 0.03 -0.01 -0.00 0.00 -0.00 21 1 0.29 0.40 -0.22 0.01 0.02 -0.01 0.00 0.00 -0.00 22 1 0.44 -0.02 -0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 23 1 0.14 -0.23 0.11 0.01 -0.01 0.00 0.00 -0.01 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 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 31 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 32 1 0.01 -0.01 -0.00 0.00 -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 0.01 -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 -- 6080.010156 6294.364829 9012.411393 X 0.998899 -0.046448 0.006540 Y 0.046426 0.998915 0.003606 Z -0.006701 -0.003298 0.999972 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01425 0.01376 0.00961 Rotational constants (GHZ): 0.29683 0.28672 0.20025 Zero-point vibrational energy 855974.5 (Joules/Mol) 204.58282 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.49 43.94 62.85 74.86 91.10 (Kelvin) 99.13 109.25 164.74 211.93 270.98 274.02 304.33 339.44 348.87 382.79 398.09 460.34 545.80 584.90 592.81 594.40 622.53 662.97 669.61 733.88 747.80 796.13 910.48 912.03 912.67 984.62 1017.80 1021.91 1024.49 1029.57 1037.51 1096.11 1098.52 1102.38 1176.19 1240.90 1247.70 1251.15 1354.98 1362.08 1372.74 1428.64 1436.16 1443.24 1456.28 1459.26 1461.45 1462.40 1463.57 1464.61 1469.43 1501.82 1505.55 1506.61 1517.46 1566.46 1577.90 1579.66 1582.47 1589.87 1600.54 1610.64 1697.43 1699.38 1700.58 1726.64 1732.73 1739.91 1871.56 1879.57 1883.20 1891.60 1943.01 1946.63 1957.93 2029.51 2109.73 2113.88 2115.01 2123.83 2159.17 2179.20 2182.35 2189.12 2312.87 2314.59 2315.42 2332.64 2336.90 2337.76 4224.46 4333.55 4386.41 4511.20 4535.69 4549.26 4551.69 4553.23 4561.13 4561.70 4566.40 4571.83 4572.93 4581.37 4581.63 4584.44 4590.14 4593.63 4602.50 Zero-point correction= 0.326023 (Hartree/Particle) Thermal correction to Energy= 0.345306 Thermal correction to Enthalpy= 0.346250 Thermal correction to Gibbs Free Energy= 0.276583 Sum of electronic and zero-point Energies= -1114.791340 Sum of electronic and thermal Energies= -1114.772058 Sum of electronic and thermal Enthalpies= -1114.771114 Sum of electronic and thermal Free Energies= -1114.840781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 216.683 74.916 146.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.893 Rotational 0.889 2.981 34.199 Vibrational 214.905 68.954 69.534 Vibration 1 0.593 1.984 6.006 Vibration 2 0.594 1.984 5.794 Vibration 3 0.595 1.980 5.085 Vibration 4 0.596 1.977 4.739 Vibration 5 0.597 1.972 4.351 Vibration 6 0.598 1.969 4.185 Vibration 7 0.599 1.965 3.993 Vibration 8 0.607 1.937 3.191 Vibration 9 0.617 1.906 2.707 Vibration 10 0.633 1.856 2.244 Vibration 11 0.634 1.853 2.223 Vibration 12 0.643 1.823 2.031 Vibration 13 0.655 1.786 1.833 Vibration 14 0.659 1.775 1.785 Vibration 15 0.672 1.735 1.622 Vibration 16 0.678 1.717 1.554 Vibration 17 0.706 1.635 1.310 Vibration 18 0.749 1.514 1.042 Vibration 19 0.771 1.456 0.939 Vibration 20 0.776 1.444 0.920 Vibration 21 0.777 1.442 0.916 Vibration 22 0.794 1.399 0.850 Vibration 23 0.819 1.337 0.764 Vibration 24 0.823 1.327 0.751 Vibration 25 0.865 1.228 0.633 Vibration 26 0.875 1.206 0.611 Vibration 27 0.909 1.132 0.537 Q Log10(Q) Ln(Q) Total Bot 0.603745-127 -127.219146 -292.932909 Total V=0 0.550944D+23 22.741108 52.363335 Vib (Bot) 0.467556-142 -142.330166 -327.727319 Vib (Bot) 1 0.754445D+01 0.877627 2.020812 Vib (Bot) 2 0.677872D+01 0.831148 1.913788 Vib (Bot) 3 0.473500D+01 0.675320 1.554981 Vib (Bot) 4 0.397243D+01 0.599056 1.379377 Vib (Bot) 5 0.325993D+01 0.513209 1.181707 Vib (Bot) 6 0.299377D+01 0.476218 1.096533 Vib (Bot) 7 0.271384D+01 0.433584 0.998363 Vib (Bot) 8 0.178695D+01 0.252112 0.580510 Vib (Bot) 9 0.137763D+01 0.139132 0.320363 Vib (Bot) 10 0.106328D+01 0.026649 0.061362 Vib (Bot) 11 0.105069D+01 0.021474 0.049445 Vib (Bot) 12 0.938423D+00 -0.027601 -0.063555 Vib (Bot) 13 0.832667D+00 -0.079529 -0.183122 Vib (Bot) 14 0.807748D+00 -0.092724 -0.213505 Vib (Bot) 15 0.727861D+00 -0.137952 -0.317645 Vib (Bot) 16 0.696083D+00 -0.157339 -0.362287 Vib (Bot) 17 0.587545D+00 -0.230959 -0.531802 Vib (Bot) 18 0.476837D+00 -0.321630 -0.740581 Vib (Bot) 19 0.436336D+00 -0.360179 -0.829343 Vib (Bot) 20 0.428750D+00 -0.367796 -0.846881 Vib (Bot) 21 0.427245D+00 -0.369323 -0.850397 Vib (Bot) 22 0.401853D+00 -0.395932 -0.911668 Vib (Bot) 23 0.368883D+00 -0.433112 -0.997277 Vib (Bot) 24 0.363829D+00 -0.439103 -1.011072 Vib (Bot) 25 0.319326D+00 -0.495766 -1.141542 Vib (Bot) 26 0.310636D+00 -0.507748 -1.169132 Vib (Bot) 27 0.282700D+00 -0.548673 -1.263367 Vib (V=0) 0.426665D+08 7.630087 17.568926 Vib (V=0) 1 0.806100D+01 0.906389 2.087037 Vib (V=0) 2 0.729713D+01 0.863152 1.987482 Vib (V=0) 3 0.526132D+01 0.721095 1.660382 Vib (V=0) 4 0.450377D+01 0.653576 1.504915 Vib (V=0) 5 0.379806D+01 0.579561 1.334489 Vib (V=0) 6 0.353523D+01 0.548418 1.262780 Vib (V=0) 7 0.325951D+01 0.513153 1.181577 Vib (V=0) 8 0.235558D+01 0.372099 0.856789 Vib (V=0) 9 0.196556D+01 0.293486 0.675776 Vib (V=0) 10 0.167498D+01 0.224009 0.515800 Vib (V=0) 11 0.166359D+01 0.221047 0.508979 Vib (V=0) 12 0.156331D+01 0.194046 0.446808 Vib (V=0) 13 0.147125D+01 0.167688 0.386115 Vib (V=0) 14 0.144998D+01 0.161361 0.371548 Vib (V=0) 15 0.138305D+01 0.140839 0.324293 Vib (V=0) 16 0.135705D+01 0.132595 0.305312 Vib (V=0) 17 0.127150D+01 0.104316 0.240196 Vib (V=0) 18 0.119092D+01 0.075883 0.174728 Vib (V=0) 19 0.116362D+01 0.065810 0.151534 Vib (V=0) 20 0.115866D+01 0.063954 0.147260 Vib (V=0) 21 0.115768D+01 0.063587 0.146415 Vib (V=0) 22 0.114147D+01 0.057465 0.132318 Vib (V=0) 23 0.112135D+01 0.049741 0.114532 Vib (V=0) 24 0.111836D+01 0.048582 0.111865 Vib (V=0) 25 0.109327D+01 0.038727 0.089173 Vib (V=0) 26 0.108864D+01 0.036884 0.084928 Vib (V=0) 27 0.107439D+01 0.031160 0.071750 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.194234D+09 8.288326 19.084576 Rotational 0.664805D+07 6.822694 15.709834 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000662 0.000002048 0.000000458 2 6 0.000001016 -0.000002687 -0.000000494 3 6 0.000000910 -0.000000664 0.000000618 4 6 -0.000000289 0.000001004 -0.000000020 5 6 0.000000104 0.000000734 -0.000000042 6 6 0.000000144 0.000000874 0.000000143 7 6 0.000000441 -0.000000488 -0.000000636 8 1 -0.000000909 0.000000638 -0.000001693 9 1 0.000000457 0.000000480 -0.000000142 10 1 0.000000897 0.000001145 0.000000042 11 1 0.000000682 0.000001494 -0.000000014 12 1 0.000000351 0.000001277 0.000000067 13 6 0.000001968 0.000000644 0.000001464 14 6 0.000000955 -0.000000585 -0.000000949 15 6 -0.000001231 -0.000001746 0.000000219 16 6 -0.000000238 -0.000000324 0.000000405 17 6 -0.000000780 0.000001463 -0.000002927 18 6 -0.000001197 -0.000000051 -0.000001132 19 1 -0.000000428 0.000000337 -0.000000673 20 1 -0.000000460 0.000000460 -0.000000896 21 1 -0.000000836 0.000000133 -0.000001164 22 1 -0.000000919 -0.000000472 -0.000000720 23 1 -0.000000742 -0.000000384 -0.000000453 24 6 -0.000001549 -0.000002612 -0.000002166 25 6 0.000000192 0.000001492 0.000002586 26 6 0.000000422 -0.000000083 0.000000653 27 6 0.000000582 -0.000001557 0.000000111 28 6 -0.000001229 -0.000000983 0.000000335 29 6 0.000000998 0.000000977 0.000003771 30 1 0.000000172 -0.000001141 0.000000108 31 1 0.000000543 -0.000000788 0.000000920 32 1 -0.000000109 -0.000001255 0.000001043 33 1 -0.000000342 -0.000000953 0.000000646 34 1 0.000000001 -0.000000957 -0.000000617 35 6 0.000002205 0.000003448 0.000001623 36 6 -0.000000724 -0.000000667 0.000000278 37 1 -0.000001620 0.000000684 0.000001674 38 1 0.000000578 -0.000000484 -0.000001301 39 1 -0.000000684 -0.000000714 0.000000005 40 1 0.000001328 0.000000261 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003771 RMS 0.000001117 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007878 RMS 0.000001316 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 --- 0.00125 0.00162 0.00230 0.00418 0.00545 Eigenvalues --- 0.00623 0.01196 0.01322 0.01374 0.01671 Eigenvalues --- 0.01703 0.01720 0.01731 0.01734 0.01746 Eigenvalues --- 0.02096 0.02105 0.02143 0.02353 0.02383 Eigenvalues --- 0.02421 0.02494 0.02497 0.02509 0.02681 Eigenvalues --- 0.02705 0.02709 0.02842 0.02847 0.02859 Eigenvalues --- 0.02877 0.02880 0.02888 0.05059 0.05633 Eigenvalues --- 0.05892 0.06000 0.07760 0.09310 0.09598 Eigenvalues --- 0.10807 0.10825 0.10862 0.11356 0.11388 Eigenvalues --- 0.11554 0.11605 0.11910 0.11934 0.12149 Eigenvalues --- 0.12353 0.12369 0.12378 0.12759 0.12804 Eigenvalues --- 0.12910 0.13024 0.14332 0.15055 0.15428 Eigenvalues --- 0.15785 0.15931 0.16810 0.17075 0.17826 Eigenvalues --- 0.19079 0.19119 0.19185 0.19535 0.19544 Eigenvalues --- 0.19562 0.20426 0.22134 0.23475 0.24382 Eigenvalues --- 0.26959 0.27229 0.27532 0.29154 0.30948 Eigenvalues --- 0.32288 0.33565 0.33779 0.34909 0.35019 Eigenvalues --- 0.35334 0.35348 0.35443 0.35454 0.35461 Eigenvalues --- 0.35488 0.35626 0.35686 0.35746 0.35752 Eigenvalues --- 0.35755 0.35872 0.35985 0.36413 0.39795 Eigenvalues --- 0.40207 0.40455 0.40534 0.40656 0.40786 Eigenvalues --- 0.45204 0.45351 0.45409 0.45515 0.45577 Eigenvalues --- 0.45693 0.49807 0.49931 0.49974 Angle between quadratic step and forces= 77.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027333 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 3.46333 -0.00000 0.00000 -0.00001 -0.00001 3.46332 R2 3.46983 0.00000 0.00000 -0.00001 -0.00001 3.46982 R3 3.53093 -0.00000 0.00000 0.00000 0.00000 3.53094 R4 3.18581 -0.00000 0.00000 0.00001 0.00001 3.18582 R5 2.64419 0.00000 0.00000 -0.00000 -0.00000 2.64419 R6 2.64236 -0.00000 0.00000 0.00000 0.00000 2.64236 R7 2.62815 0.00000 0.00000 0.00000 0.00000 2.62815 R8 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 R9 2.63002 0.00000 0.00000 0.00000 0.00000 2.63003 R10 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R11 2.62929 0.00000 0.00000 -0.00000 -0.00000 2.62929 R12 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R13 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R14 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R16 2.64245 0.00000 0.00000 0.00001 0.00001 2.64246 R17 2.64092 -0.00000 0.00000 -0.00001 -0.00001 2.64091 R18 2.63055 -0.00000 0.00000 -0.00001 -0.00001 2.63054 R19 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 R20 2.62874 0.00000 0.00000 0.00000 0.00000 2.62874 R21 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R22 2.63129 -0.00000 0.00000 -0.00001 -0.00001 2.63128 R23 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R24 2.62800 0.00000 0.00000 0.00001 0.00001 2.62801 R25 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R26 2.04642 -0.00000 0.00000 0.00000 0.00000 2.04642 R27 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R28 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R29 2.62977 -0.00000 0.00000 0.00000 0.00000 2.62977 R30 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R31 2.63194 0.00000 0.00000 0.00000 0.00000 2.63195 R32 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R33 2.62990 -0.00000 0.00000 0.00000 0.00000 2.62991 R34 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R35 2.63022 0.00000 0.00000 0.00000 0.00000 2.63022 R36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R37 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R38 2.85902 -0.00000 0.00000 -0.00000 -0.00000 2.85902 R39 2.05185 -0.00000 0.00000 -0.00000 -0.00000 2.05185 R40 2.06917 -0.00000 0.00000 -0.00001 -0.00001 2.06917 R41 2.07965 0.00000 0.00000 0.00000 0.00000 2.07966 R42 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06823 A1 1.91191 0.00000 0.00000 0.00004 0.00004 1.91195 A2 1.81461 -0.00001 0.00000 -0.00005 -0.00005 1.81456 A3 1.89597 0.00000 0.00000 -0.00001 -0.00001 1.89596 A4 1.78664 0.00000 0.00000 0.00000 0.00000 1.78664 A5 1.93617 -0.00000 0.00000 -0.00001 -0.00001 1.93616 A6 2.10869 0.00000 0.00000 0.00003 0.00003 2.10873 A7 2.07930 0.00001 0.00000 0.00003 0.00003 2.07933 A8 2.12891 -0.00001 0.00000 -0.00003 -0.00003 2.12887 A9 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A10 2.10317 -0.00000 0.00000 -0.00001 -0.00001 2.10316 A11 2.07972 0.00000 0.00000 0.00001 0.00001 2.07973 A12 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A13 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A14 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A15 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A16 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A17 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A18 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A19 2.09808 -0.00000 0.00000 -0.00000 -0.00000 2.09808 A20 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A21 2.08785 0.00000 0.00000 0.00000 0.00000 2.08785 A22 2.10332 0.00000 0.00000 0.00000 0.00000 2.10332 A23 2.10057 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A24 2.07924 0.00000 0.00000 0.00001 0.00001 2.07925 A25 2.10219 -0.00000 0.00000 -0.00004 -0.00004 2.10215 A26 2.10162 0.00000 0.00000 0.00004 0.00004 2.10166 A27 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A28 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A29 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A30 2.08085 -0.00000 0.00000 -0.00000 -0.00000 2.08085 A31 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A32 2.08909 -0.00000 0.00000 0.00000 0.00000 2.08909 A33 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A34 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A35 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09653 A36 2.09662 0.00000 0.00000 0.00000 0.00000 2.09662 A37 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A38 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A39 2.08924 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A40 2.10351 -0.00000 0.00000 -0.00000 -0.00000 2.10351 A41 2.09595 -0.00000 0.00000 -0.00000 -0.00000 2.09595 A42 2.08372 0.00000 0.00000 0.00000 0.00000 2.08373 A43 2.17224 -0.00000 0.00000 -0.00003 -0.00003 2.17221 A44 2.03707 0.00000 0.00000 0.00002 0.00002 2.03710 A45 2.07387 0.00000 0.00000 0.00001 0.00001 2.07387 A46 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A47 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A48 2.08064 0.00000 0.00000 0.00001 0.00001 2.08065 A49 2.09653 -0.00000 0.00000 -0.00000 -0.00000 2.09653 A50 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A51 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A53 2.09539 -0.00000 0.00000 -0.00000 -0.00000 2.09539 A54 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A55 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A56 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A57 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A58 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A59 2.07902 0.00000 0.00000 0.00001 0.00001 2.07903 A60 2.09609 -0.00000 0.00000 -0.00001 -0.00001 2.09608 A61 2.15876 -0.00000 0.00000 0.00001 0.00001 2.15877 A62 1.98468 0.00000 0.00000 -0.00001 -0.00001 1.98467 A63 2.05138 -0.00000 0.00000 -0.00003 -0.00003 2.05134 A64 1.92445 -0.00000 0.00000 -0.00003 -0.00003 1.92442 A65 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A66 1.95079 0.00000 0.00000 0.00001 0.00001 1.95080 A67 1.85866 0.00000 0.00000 -0.00000 -0.00000 1.85866 A68 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A69 1.85914 -0.00000 0.00000 -0.00000 -0.00000 1.85914 D1 -1.60425 0.00000 0.00000 -0.00002 -0.00002 -1.60427 D2 1.52051 0.00000 0.00000 -0.00002 -0.00002 1.52049 D3 2.77976 0.00000 0.00000 -0.00001 -0.00001 2.77975 D4 -0.37866 0.00000 0.00000 -0.00001 -0.00001 -0.37867 D5 0.51315 -0.00000 0.00000 -0.00001 -0.00001 0.51314 D6 -2.64527 -0.00000 0.00000 -0.00002 -0.00002 -2.64528 D7 -2.78645 0.00000 0.00000 -0.00029 -0.00029 -2.78674 D8 0.44272 0.00000 0.00000 -0.00030 -0.00030 0.44242 D9 -0.86865 -0.00000 0.00000 -0.00033 -0.00033 -0.86898 D10 2.36052 -0.00000 0.00000 -0.00034 -0.00034 2.36018 D11 1.40376 -0.00000 0.00000 -0.00029 -0.00029 1.40347 D12 -1.65025 -0.00000 0.00000 -0.00031 -0.00031 -1.65056 D13 1.43757 0.00000 0.00000 0.00020 0.00020 1.43777 D14 -1.70745 0.00000 0.00000 0.00030 0.00030 -1.70715 D15 -0.55291 -0.00000 0.00000 0.00018 0.00018 -0.55273 D16 2.58526 -0.00000 0.00000 0.00028 0.00028 2.58554 D17 -2.71416 -0.00000 0.00000 0.00017 0.00017 -2.71399 D18 0.42401 0.00000 0.00000 0.00027 0.00027 0.42428 D19 -2.97473 -0.00000 0.00000 -0.00013 -0.00013 -2.97486 D20 0.61871 -0.00000 0.00000 -0.00004 -0.00004 0.61866 D21 -0.87227 -0.00000 0.00000 -0.00010 -0.00010 -0.87238 D22 2.72116 0.00000 0.00000 -0.00001 -0.00001 2.72115 D23 1.21663 0.00000 0.00000 -0.00009 -0.00009 1.21654 D24 -1.47312 0.00000 0.00000 0.00001 0.00001 -1.47311 D25 3.13296 -0.00000 0.00000 0.00000 0.00000 3.13296 D26 -0.01108 0.00000 0.00000 0.00002 0.00002 -0.01105 D27 0.00767 -0.00000 0.00000 0.00001 0.00001 0.00768 D28 -3.13637 0.00000 0.00000 0.00002 0.00002 -3.13634 D29 -3.12389 0.00000 0.00000 -0.00000 -0.00000 -3.12389 D30 0.02873 -0.00000 0.00000 -0.00001 -0.00001 0.02871 D31 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00091 D32 -3.12965 -0.00000 0.00000 -0.00002 -0.00002 -3.12967 D33 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D34 3.13458 0.00000 0.00000 0.00001 0.00001 3.13459 D35 3.13270 -0.00000 0.00000 -0.00002 -0.00002 3.13268 D36 -0.00454 -0.00000 0.00000 -0.00001 -0.00001 -0.00455 D37 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D38 -3.13656 0.00000 0.00000 0.00001 0.00001 -3.13655 D39 -3.13963 -0.00000 0.00000 -0.00001 -0.00001 -3.13964 D40 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D41 0.00223 0.00000 0.00000 0.00000 0.00000 0.00224 D42 3.13716 0.00000 0.00000 0.00001 0.00001 3.13717 D43 -3.13806 -0.00000 0.00000 -0.00001 -0.00001 -3.13806 D44 -0.00313 -0.00000 0.00000 -0.00000 -0.00000 -0.00313 D45 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D46 3.12484 0.00000 0.00000 0.00001 0.00001 3.12485 D47 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D48 -0.01013 0.00000 0.00000 0.00001 0.00001 -0.01012 D49 -3.04720 -0.00000 0.00000 -0.00000 -0.00000 -3.04720 D50 0.10182 0.00000 0.00000 0.00002 0.00002 0.10184 D51 0.00808 -0.00000 0.00000 0.00001 0.00001 0.00809 D52 -3.12609 0.00000 0.00000 0.00004 0.00004 -3.12605 D53 3.06058 -0.00000 0.00000 -0.00000 -0.00000 3.06058 D54 -0.08263 -0.00000 0.00000 -0.00000 -0.00000 -0.08263 D55 0.00527 0.00000 0.00000 -0.00002 -0.00002 0.00526 D56 -3.13794 0.00000 0.00000 -0.00002 -0.00002 -3.13795 D57 -0.01402 0.00000 0.00000 -0.00000 -0.00000 -0.01402 D58 3.13301 0.00000 0.00000 0.00001 0.00001 3.13301 D59 3.12023 -0.00000 0.00000 -0.00002 -0.00002 3.12021 D60 -0.01593 -0.00000 0.00000 -0.00002 -0.00002 -0.01595 D61 0.00651 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D62 -3.13269 0.00000 0.00000 -0.00000 -0.00000 -3.13270 D63 -3.14054 -0.00000 0.00000 -0.00002 -0.00002 -3.14056 D64 0.00344 -0.00000 0.00000 -0.00001 -0.00001 0.00344 D65 0.00680 0.00000 0.00000 0.00001 0.00001 0.00681 D66 -3.13606 0.00000 0.00000 0.00001 0.00001 -3.13605 D67 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D68 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D69 -0.01275 -0.00000 0.00000 0.00001 0.00001 -0.01274 D70 3.13045 -0.00000 0.00000 0.00001 0.00001 3.13046 D71 3.13012 0.00000 0.00000 0.00001 0.00001 3.13012 D72 -0.00987 0.00000 0.00000 0.00000 0.00000 -0.00986 D73 -3.13652 0.00000 0.00000 0.00009 0.00009 -3.13642 D74 0.00795 0.00000 0.00000 0.00009 0.00009 0.00804 D75 0.00857 -0.00000 0.00000 -0.00001 -0.00001 0.00856 D76 -3.13015 -0.00000 0.00000 -0.00001 -0.00001 -3.13016 D77 3.13359 -0.00000 0.00000 -0.00008 -0.00008 3.13351 D78 -0.01562 -0.00000 0.00000 -0.00009 -0.00009 -0.01571 D79 -0.01123 0.00000 0.00000 0.00001 0.00001 -0.01121 D80 3.12274 0.00000 0.00000 0.00001 0.00001 3.12275 D81 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D82 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D83 3.13681 -0.00000 0.00000 0.00000 0.00000 3.13682 D84 -0.00256 -0.00000 0.00000 -0.00001 -0.00001 -0.00257 D85 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D86 -3.13756 -0.00000 0.00000 -0.00001 -0.00001 -3.13756 D87 3.13715 0.00000 0.00000 0.00001 0.00001 3.13716 D88 0.00181 0.00000 0.00000 0.00000 0.00000 0.00182 D89 -0.00039 -0.00000 0.00000 0.00001 0.00001 -0.00039 D90 -3.13522 -0.00000 0.00000 -0.00000 -0.00000 -3.13522 D91 3.13493 0.00000 0.00000 0.00002 0.00002 3.13495 D92 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D93 0.00723 -0.00000 0.00000 -0.00001 -0.00001 0.00721 D94 -3.12667 -0.00000 0.00000 -0.00001 -0.00001 -3.12668 D95 -3.14112 -0.00000 0.00000 -0.00001 -0.00001 -3.14113 D96 0.00816 0.00000 0.00000 0.00000 0.00000 0.00817 D97 2.75686 -0.00000 0.00000 0.00018 0.00018 2.75703 D98 -1.42534 -0.00000 0.00000 0.00017 0.00017 -1.42517 D99 0.69667 0.00000 0.00000 0.00018 0.00018 0.69685 D100 -0.85242 -0.00000 0.00000 0.00009 0.00009 -0.85234 D101 1.24856 -0.00000 0.00000 0.00008 0.00008 1.24864 D102 -2.91261 0.00000 0.00000 0.00010 0.00010 -2.91252 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-2.210168D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8327 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8362 -DE/DX = 0.0 ! ! R3 R(1,24) 1.8685 -DE/DX = 0.0 ! ! R4 R(1,35) 1.6859 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3992 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3983 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3908 -DE/DX = 0.0 ! ! R8 R(3,12) 1.082 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3917 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0835 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0836 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3911 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0816 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3983 -DE/DX = 0.0 ! ! R17 R(13,18) 1.3975 -DE/DX = 0.0 ! ! R18 R(14,15) 1.392 -DE/DX = 0.0 ! ! R19 R(14,23) 1.083 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3911 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0835 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3924 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0835 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3907 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0835 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0829 -DE/DX = 0.0 ! ! R27 R(24,25) 1.3987 -DE/DX = 0.0 ! ! R28 R(24,29) 1.3959 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3916 -DE/DX = 0.0 ! ! R30 R(25,34) 1.0834 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3928 -DE/DX = 0.0 ! ! R32 R(26,33) 1.0838 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3917 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0836 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3918 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0837 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0851 -DE/DX = 0.0 ! ! R38 R(35,36) 1.5129 -DE/DX = 0.0 ! ! R39 R(35,40) 1.0858 -DE/DX = 0.0 ! ! R40 R(36,37) 1.095 -DE/DX = 0.0 ! ! R41 R(36,38) 1.1005 -DE/DX = 0.0 ! ! R42 R(36,39) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.5444 -DE/DX = 0.0 ! ! A2 A(2,1,24) 103.9695 -DE/DX = 0.0 ! ! A3 A(2,1,35) 108.6309 -DE/DX = 0.0 ! ! A4 A(13,1,24) 102.367 -DE/DX = 0.0 ! ! A5 A(13,1,35) 110.9345 -DE/DX = 0.0 ! ! A6 A(24,1,35) 120.8193 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.135 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.9774 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8807 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5027 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.1594 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.3378 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2043 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6474 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1478 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6868 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1784 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1347 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2112 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1625 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6252 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5112 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.3539 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.1318 -DE/DX = 0.0 ! ! A25 A(1,13,14) 120.4468 -DE/DX = 0.0 ! ! A26 A(1,13,18) 120.4138 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.9527 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.486 -DE/DX = 0.0 ! ! A29 A(13,14,23) 120.2889 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.2238 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.1332 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.6959 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.1701 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.7503 -DE/DX = 0.0 ! ! A35 A(15,16,21) 120.1221 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.1275 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.1487 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1465 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.7048 -DE/DX = 0.0 ! ! A40 A(13,18,17) 120.5225 -DE/DX = 0.0 ! ! A41 A(13,18,19) 120.0889 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.3885 -DE/DX = 0.0 ! ! A43 A(1,24,25) 124.4602 -DE/DX = 0.0 ! ! A44 A(1,24,29) 116.7158 -DE/DX = 0.0 ! ! A45 A(25,24,29) 118.8238 -DE/DX = 0.0 ! ! A46 A(24,25,26) 120.5245 -DE/DX = 0.0 ! ! A47 A(24,25,34) 120.2635 -DE/DX = 0.0 ! ! A48 A(26,25,34) 119.2118 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.1221 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.8123 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.0654 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.7995 -DE/DX = 0.0 ! ! A53 A(26,27,32) 120.0571 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.1424 -DE/DX = 0.0 ! ! A55 A(27,28,29) 119.9449 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.1281 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.9259 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.7825 -DE/DX = 0.0 ! ! A59 A(24,29,30) 119.119 -DE/DX = 0.0 ! ! A60 A(28,29,30) 120.0971 -DE/DX = 0.0 ! ! A61 A(1,35,36) 123.6879 -DE/DX = 0.0 ! ! A62 A(1,35,40) 113.7137 -DE/DX = 0.0 ! ! A63 A(36,35,40) 117.5353 -DE/DX = 0.0 ! ! A64 A(35,36,37) 110.2629 -DE/DX = 0.0 ! ! A65 A(35,36,38) 114.9651 -DE/DX = 0.0 ! ! A66 A(35,36,39) 111.7719 -DE/DX = 0.0 ! ! A67 A(37,36,38) 106.4933 -DE/DX = 0.0 ! ! A68 A(37,36,39) 106.3248 -DE/DX = 0.0 ! ! A69 A(38,36,39) 106.5211 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -91.9169 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 87.1189 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 159.2688 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -21.6954 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 29.4016 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -151.5626 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -159.6521 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) 25.366 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) -49.77 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) 135.2481 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) 80.4295 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) -94.5524 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) 82.3666 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) -97.8297 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) -31.6792 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) 148.1245 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) -155.5099 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) 24.2938 -DE/DX = 0.0 ! ! D19 D(2,1,35,36) -170.4394 -DE/DX = 0.0 ! ! D20 D(2,1,35,40) 35.4493 -DE/DX = 0.0 ! ! D21 D(13,1,35,36) -49.9777 -DE/DX = 0.0 ! ! D22 D(13,1,35,40) 155.911 -DE/DX = 0.0 ! ! D23 D(24,1,35,36) 69.7077 -DE/DX = 0.0 ! ! D24 D(24,1,35,40) -84.4036 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 179.5054 -DE/DX = 0.0 ! ! D26 D(1,2,3,12) -0.6346 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 0.4395 -DE/DX = 0.0 ! ! D28 D(7,2,3,12) -179.7005 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) -178.9855 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 1.646 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.0527 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -179.3158 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.6509 -DE/DX = 0.0 ! ! D34 D(2,3,4,11) 179.5983 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) 179.4907 -DE/DX = 0.0 ! ! D36 D(12,3,4,11) -0.2601 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.3631 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) -179.7115 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) -179.8873 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 0.0381 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) 0.1281 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 179.7462 -DE/DX = 0.0 ! ! D43 D(10,5,6,7) -179.7974 -DE/DX = 0.0 ! ! D44 D(10,5,6,9) -0.1792 -DE/DX = 0.0 ! ! D45 D(5,6,7,2) -0.3362 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 179.0399 -DE/DX = 0.0 ! ! D47 D(9,6,7,2) -179.9564 -DE/DX = 0.0 ! ! D48 D(9,6,7,8) -0.5802 -DE/DX = 0.0 ! ! D49 D(1,13,14,15) -174.5916 -DE/DX = 0.0 ! ! D50 D(1,13,14,23) 5.8337 -DE/DX = 0.0 ! ! D51 D(18,13,14,15) 0.463 -DE/DX = 0.0 ! ! D52 D(18,13,14,23) -179.1117 -DE/DX = 0.0 ! ! D53 D(1,13,18,17) 175.3585 -DE/DX = 0.0 ! ! D54 D(1,13,18,19) -4.7343 -DE/DX = 0.0 ! ! D55 D(14,13,18,17) 0.3022 -DE/DX = 0.0 ! ! D56 D(14,13,18,19) -179.7906 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) -0.8031 -DE/DX = 0.0 ! ! D58 D(13,14,15,22) 179.508 -DE/DX = 0.0 ! ! D59 D(23,14,15,16) 178.7761 -DE/DX = 0.0 ! ! D60 D(23,14,15,22) -0.9128 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.3728 -DE/DX = 0.0 ! ! D62 D(14,15,16,21) -179.4901 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) -179.9398 -DE/DX = 0.0 ! ! D64 D(22,15,16,21) 0.1973 -DE/DX = 0.0 ! ! D65 D(15,16,17,18) 0.3899 -DE/DX = 0.0 ! ! D66 D(15,16,17,20) -179.6832 -DE/DX = 0.0 ! ! D67 D(21,16,17,18) -179.7472 -DE/DX = 0.0 ! ! D68 D(21,16,17,20) 0.1797 -DE/DX = 0.0 ! ! D69 D(16,17,18,13) -0.7303 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 179.3618 -DE/DX = 0.0 ! ! D71 D(20,17,18,13) 179.3424 -DE/DX = 0.0 ! ! D72 D(20,17,18,19) -0.5654 -DE/DX = 0.0 ! ! D73 D(1,24,25,26) -179.7092 -DE/DX = 0.0 ! ! D74 D(1,24,25,34) 0.4555 -DE/DX = 0.0 ! ! D75 D(29,24,25,26) 0.491 -DE/DX = 0.0 ! ! D76 D(29,24,25,34) -179.3443 -DE/DX = 0.0 ! ! D77 D(1,24,29,28) 179.5414 -DE/DX = 0.0 ! ! D78 D(1,24,29,30) -0.8952 -DE/DX = 0.0 ! ! D79 D(25,24,29,28) -0.6434 -DE/DX = 0.0 ! ! D80 D(25,24,29,30) 178.92 -DE/DX = 0.0 ! ! D81 D(24,25,26,27) -0.1108 -DE/DX = 0.0 ! ! D82 D(24,25,26,33) -179.9837 -DE/DX = 0.0 ! ! D83 D(34,25,26,27) 179.7262 -DE/DX = 0.0 ! ! D84 D(34,25,26,33) -0.1467 -DE/DX = 0.0 ! ! D85 D(25,26,27,28) -0.1272 -DE/DX = 0.0 ! ! D86 D(25,26,27,32) -179.7687 -DE/DX = 0.0 ! ! D87 D(33,26,27,28) 179.7454 -DE/DX = 0.0 ! ! D88 D(33,26,27,32) 0.1039 -DE/DX = 0.0 ! ! D89 D(26,27,28,29) -0.0226 -DE/DX = 0.0 ! ! D90 D(26,27,28,31) -179.6347 -DE/DX = 0.0 ! ! D91 D(32,27,28,29) 179.6185 -DE/DX = 0.0 ! ! D92 D(32,27,28,31) 0.0064 -DE/DX = 0.0 ! ! D93 D(27,28,29,24) 0.4141 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -179.1451 -DE/DX = 0.0 ! ! D95 D(31,28,29,24) -179.973 -DE/DX = 0.0 ! ! D96 D(31,28,29,30) 0.4678 -DE/DX = 0.0 ! ! D97 D(1,35,36,37) 157.9563 -DE/DX = 0.0 ! ! D98 D(1,35,36,38) -81.666 -DE/DX = 0.0 ! ! D99 D(1,35,36,39) 39.9162 -DE/DX = 0.0 ! ! D100 D(40,35,36,37) -48.8403 -DE/DX = 0.0 ! ! D101 D(40,35,36,38) 71.5374 -DE/DX = 0.0 ! ! D102 D(40,35,36,39) -166.8804 -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 0.148075D+01 0.376369D+01 0.125543D+02 x -0.104005D+01 -0.264354D+01 -0.881792D+01 y 0.963710D+00 0.244951D+01 0.817067D+01 z 0.426819D+00 0.108487D+01 0.361873D+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 0.348215D+03 0.516002D+02 0.574129D+02 aniso 0.517687D+02 0.767133D+01 0.853551D+01 xx 0.355321D+03 0.526532D+02 0.585846D+02 yx 0.115276D+02 0.170821D+01 0.190064D+01 yy 0.331243D+03 0.490851D+02 0.546146D+02 zx 0.229848D+02 0.340600D+01 0.378968D+01 zy -0.376837D+01 -0.558415D+00 -0.621321D+00 zz 0.358081D+03 0.530621D+02 0.590396D+02 ---------------------------------------------------------------------- Dipole orientation: 15 -0.04240652 -0.19437741 -0.24023517 6 2.27417883 -2.39990180 1.08783305 6 4.42155510 -3.01737213 -0.32611646 6 6.22352962 -4.67003967 0.63760640 6 5.91913910 -5.70811799 3.03484836 6 3.79524134 -5.09610384 4.45881201 6 1.98067477 -3.45849905 3.49101826 1 0.32810712 -3.02858380 4.61420031 1 3.53975235 -5.90188899 6.32358110 1 7.32797970 -6.98876086 3.78846893 1 7.87037930 -5.13966188 -0.48486889 1 4.66183222 -2.19587336 -2.18297716 6 0.72936622 3.03865665 0.75554225 6 -1.11142835 4.93351540 0.69603058 6 -0.47855445 7.42670583 1.24670696 6 1.99223734 8.04905862 1.89332749 6 3.83349277 6.17101997 1.97340292 6 3.20904724 3.68482611 1.39435640 1 4.66357596 2.24620972 1.44490907 1 5.75966051 6.64056153 2.48497122 1 2.48113386 9.98717366 2.33707243 1 -1.92114962 8.87816687 1.17861588 1 -3.05127708 4.47398185 0.23272953 6 -2.99448408 -0.86145562 1.57848376 6 -3.53668678 0.13288582 3.96664724 6 -5.78369912 -0.47757240 5.18893027 6 -7.51902806 -2.08652715 4.03696148 6 -7.00161298 -3.07848597 1.65689879 6 -4.75525079 -2.45974331 0.43663401 1 -4.35887752 -3.20955302 -1.43022475 1 -8.34977824 -4.32248868 0.74645633 1 -9.27127681 -2.55491722 4.98745386 1 -6.18186618 0.30577329 7.03895135 1 -2.21046276 1.39383251 4.88471656 6 0.01179067 -0.45107844 -3.41522519 6 -1.35307208 1.34205862 -5.17471414 1 -0.49512740 1.29076843 -7.05694286 1 -3.37714176 0.94318739 -5.43738270 1 -1.21894559 3.30196031 -4.52790076 1 0.34959607 -2.36159102 -4.08298881 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.148075D+01 0.376369D+01 0.125543D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.148075D+01 0.376369D+01 0.125543D+02 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 0.348215D+03 0.516002D+02 0.574129D+02 aniso 0.517687D+02 0.767133D+01 0.853551D+01 xx 0.376744D+03 0.558277D+02 0.621167D+02 yx -0.517869D+01 -0.767402D+00 -0.853850D+00 yy 0.343810D+03 0.509474D+02 0.566866D+02 zx -0.126051D+02 -0.186788D+01 -0.207829D+01 zy -0.833112D-01 -0.123454D-01 -0.137362D-01 zz 0.324092D+03 0.480254D+02 0.534355D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\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 THF\\0,1\P,0.0389453 443,-0.1597402312,0.0145384021\C,-0.1123956152,-0.0507177498,1.8377388 59\C,0.9983758012,-0.3537747548,2.63286907\C,0.9182356569,-0.270499441 2,4.018816861\C,-0.267099379,0.1292502943,4.6288549358\C,-1.3749510879 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Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 15 hours 57 minutes 13.6 seconds. Elapsed time: 0 days 1 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 1718 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 15:00:43 2026.