Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610393/Gau-23013.inp" -scrdir="/scratch/webmo-5066/610393/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23014. Copyright (c) 1988-2017, 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). 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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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 5-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; -------- C18H15OP -------- 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 3 A5 4 D4 0 H 7 B7 2 A6 3 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 7 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 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 17 A19 18 D18 0 H 15 B21 16 A20 17 D19 0 H 14 B22 15 A21 16 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 25 A27 26 D26 0 H 29 B29 24 A28 25 D27 0 H 28 B30 29 A29 24 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 26 A32 27 D31 0 O 1 B34 2 A33 3 D32 0 Variables: B1 1.83 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.83 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.83 B24 1.4245 B25 1.4245 B26 1.4245 B27 1.4245 B28 1.4245 B29 1.09 B30 1.09 B31 1.09 B32 1.09 B33 1.09 B34 1.5215 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 109.47122 A23 120. A24 120. A25 120. A26 120. A27 120. A28 120. A29 120. A30 120. A31 120. A32 120. A33 109.47122 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 -180. D8 -180. D9 180. D10 -180. D11 9.27509 D12 180. D13 0. D14 0. D15 0. D16 180. D17 -180. D18 180. D19 180. D20 -180. D21 -60. D22 -3.97434 D23 -180. D24 0. D25 0. D26 0. D27 180. D28 180. D29 180. D30 -180. D31 -180. D32 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.83 estimate D2E/DX2 ! ! R2 R(1,13) 1.83 estimate D2E/DX2 ! ! R3 R(1,24) 1.83 estimate D2E/DX2 ! ! R4 R(1,35) 1.5215 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,7) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,12) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,11) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,10) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,9) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.09 estimate D2E/DX2 ! ! R16 R(13,14) 1.4245 estimate D2E/DX2 ! ! R17 R(13,18) 1.4245 estimate D2E/DX2 ! ! R18 R(14,15) 1.4245 estimate D2E/DX2 ! ! R19 R(14,23) 1.09 estimate D2E/DX2 ! ! R20 R(15,16) 1.4245 estimate D2E/DX2 ! ! R21 R(15,22) 1.09 estimate D2E/DX2 ! ! R22 R(16,17) 1.4245 estimate D2E/DX2 ! ! R23 R(16,21) 1.09 estimate D2E/DX2 ! ! R24 R(17,18) 1.4245 estimate D2E/DX2 ! ! R25 R(17,20) 1.09 estimate D2E/DX2 ! ! R26 R(18,19) 1.09 estimate D2E/DX2 ! ! R27 R(24,25) 1.4245 estimate D2E/DX2 ! ! R28 R(24,29) 1.4245 estimate D2E/DX2 ! ! R29 R(25,26) 1.4245 estimate D2E/DX2 ! ! R30 R(25,34) 1.09 estimate D2E/DX2 ! ! R31 R(26,27) 1.4245 estimate D2E/DX2 ! ! R32 R(26,33) 1.09 estimate D2E/DX2 ! ! R33 R(27,28) 1.4245 estimate D2E/DX2 ! ! R34 R(27,32) 1.09 estimate D2E/DX2 ! ! R35 R(28,29) 1.4245 estimate D2E/DX2 ! ! R36 R(28,31) 1.09 estimate D2E/DX2 ! ! R37 R(29,30) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,35) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,24) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,35) 109.4712 estimate D2E/DX2 ! ! A6 A(24,1,35) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A25 A(1,13,14) 120.0 estimate D2E/DX2 ! ! A26 A(1,13,18) 120.0 estimate D2E/DX2 ! ! A27 A(14,13,18) 120.0 estimate D2E/DX2 ! ! A28 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A29 A(13,14,23) 120.0 estimate D2E/DX2 ! ! A30 A(15,14,23) 120.0 estimate D2E/DX2 ! ! A31 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A32 A(14,15,22) 120.0 estimate D2E/DX2 ! ! A33 A(16,15,22) 120.0 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A35 A(15,16,21) 120.0 estimate D2E/DX2 ! ! A36 A(17,16,21) 120.0 estimate D2E/DX2 ! ! A37 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A38 A(16,17,20) 120.0 estimate D2E/DX2 ! ! A39 A(18,17,20) 120.0 estimate D2E/DX2 ! ! A40 A(13,18,17) 120.0 estimate D2E/DX2 ! ! A41 A(13,18,19) 120.0 estimate D2E/DX2 ! ! A42 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A43 A(1,24,25) 120.0 estimate D2E/DX2 ! ! A44 A(1,24,29) 120.0 estimate D2E/DX2 ! ! A45 A(25,24,29) 120.0 estimate D2E/DX2 ! ! A46 A(24,25,26) 120.0 estimate D2E/DX2 ! ! A47 A(24,25,34) 120.0 estimate D2E/DX2 ! ! A48 A(26,25,34) 120.0 estimate D2E/DX2 ! ! A49 A(25,26,27) 120.0 estimate D2E/DX2 ! ! A50 A(25,26,33) 120.0 estimate D2E/DX2 ! ! A51 A(27,26,33) 120.0 estimate D2E/DX2 ! ! A52 A(26,27,28) 120.0 estimate D2E/DX2 ! ! A53 A(26,27,32) 120.0 estimate D2E/DX2 ! ! A54 A(28,27,32) 120.0 estimate D2E/DX2 ! ! A55 A(27,28,29) 120.0 estimate D2E/DX2 ! ! A56 A(27,28,31) 120.0 estimate D2E/DX2 ! ! A57 A(29,28,31) 120.0 estimate D2E/DX2 ! ! A58 A(24,29,28) 120.0 estimate D2E/DX2 ! ! A59 A(24,29,30) 120.0 estimate D2E/DX2 ! ! A60 A(28,29,30) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(24,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(24,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(35,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(35,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 9.2751 estimate D2E/DX2 ! ! D8 D(2,1,13,18) -170.7249 estimate D2E/DX2 ! ! D9 D(24,1,13,14) -110.7249 estimate D2E/DX2 ! ! D10 D(24,1,13,18) 69.2751 estimate D2E/DX2 ! ! D11 D(35,1,13,14) 129.2751 estimate D2E/DX2 ! ! D12 D(35,1,13,18) -50.7249 estimate D2E/DX2 ! ! D13 D(2,1,24,25) -3.9743 estimate D2E/DX2 ! ! D14 D(2,1,24,29) 176.0257 estimate D2E/DX2 ! ! D15 D(13,1,24,25) 116.0257 estimate D2E/DX2 ! ! D16 D(13,1,24,29) -63.9743 estimate D2E/DX2 ! ! D17 D(35,1,24,25) -123.9743 estimate D2E/DX2 ! ! D18 D(35,1,24,29) 56.0257 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D21 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D22 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D23 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D24 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D25 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D26 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D28 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D29 D(12,3,4,5) -180.0 estimate D2E/DX2 ! ! D30 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D32 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D33 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D34 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D35 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D36 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D37 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D38 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D39 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D40 D(5,6,7,8) -180.0 estimate D2E/DX2 ! ! D41 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D42 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D43 D(1,13,14,15) 180.0 estimate D2E/DX2 ! ! D44 D(1,13,14,23) 0.0 estimate D2E/DX2 ! ! D45 D(18,13,14,15) 0.0 estimate D2E/DX2 ! ! D46 D(18,13,14,23) 180.0 estimate D2E/DX2 ! ! D47 D(1,13,18,17) -180.0 estimate D2E/DX2 ! ! D48 D(1,13,18,19) 0.0 estimate D2E/DX2 ! ! D49 D(14,13,18,17) 0.0 estimate D2E/DX2 ! ! D50 D(14,13,18,19) 180.0 estimate D2E/DX2 ! ! D51 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D52 D(13,14,15,22) 180.0 estimate D2E/DX2 ! ! D53 D(23,14,15,16) 180.0 estimate D2E/DX2 ! ! D54 D(23,14,15,22) 0.0 estimate D2E/DX2 ! ! D55 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D56 D(14,15,16,21) 180.0 estimate D2E/DX2 ! ! D57 D(22,15,16,17) 180.0 estimate D2E/DX2 ! ! D58 D(22,15,16,21) 0.0 estimate D2E/DX2 ! ! D59 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D60 D(15,16,17,20) 180.0 estimate D2E/DX2 ! ! D61 D(21,16,17,18) 180.0 estimate D2E/DX2 ! ! D62 D(21,16,17,20) 0.0 estimate D2E/DX2 ! ! D63 D(16,17,18,13) 0.0 estimate D2E/DX2 ! ! D64 D(16,17,18,19) 180.0 estimate D2E/DX2 ! ! D65 D(20,17,18,13) 180.0 estimate D2E/DX2 ! ! D66 D(20,17,18,19) 0.0 estimate D2E/DX2 ! ! D67 D(1,24,25,26) 180.0 estimate D2E/DX2 ! ! D68 D(1,24,25,34) 0.0 estimate D2E/DX2 ! ! D69 D(29,24,25,26) 0.0 estimate D2E/DX2 ! ! D70 D(29,24,25,34) 180.0 estimate D2E/DX2 ! ! D71 D(1,24,29,28) 180.0 estimate D2E/DX2 ! ! D72 D(1,24,29,30) 0.0 estimate D2E/DX2 ! ! D73 D(25,24,29,28) 0.0 estimate D2E/DX2 ! ! D74 D(25,24,29,30) 180.0 estimate D2E/DX2 ! ! D75 D(24,25,26,27) 0.0 estimate D2E/DX2 ! ! D76 D(24,25,26,33) 180.0 estimate D2E/DX2 ! ! D77 D(34,25,26,27) 180.0 estimate D2E/DX2 ! ! D78 D(34,25,26,33) 0.0 estimate D2E/DX2 ! ! D79 D(25,26,27,28) 0.0 estimate D2E/DX2 ! ! D80 D(25,26,27,32) 180.0 estimate D2E/DX2 ! ! D81 D(33,26,27,28) 180.0 estimate D2E/DX2 ! ! D82 D(33,26,27,32) 0.0 estimate D2E/DX2 ! ! D83 D(26,27,28,29) 0.0 estimate D2E/DX2 ! ! D84 D(26,27,28,31) -180.0 estimate D2E/DX2 ! ! D85 D(32,27,28,29) 180.0 estimate D2E/DX2 ! ! D86 D(32,27,28,31) 0.0 estimate D2E/DX2 ! ! D87 D(27,28,29,24) 0.0 estimate D2E/DX2 ! ! D88 D(27,28,29,30) 180.0 estimate D2E/DX2 ! ! D89 D(31,28,29,24) 180.0 estimate D2E/DX2 ! ! D90 D(31,28,29,30) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 197 maximum allowed number of steps= 210. 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 1.830000 3 6 0 1.233653 0.000000 2.542250 4 6 0 1.233653 0.000000 3.966750 5 6 0 0.000000 0.000000 4.679000 6 6 0 -1.233653 -0.000000 3.966750 7 6 0 -1.233653 0.000000 2.542250 8 1 0 -2.177621 0.000000 1.997250 9 1 0 -2.177621 -0.000000 4.511750 10 1 0 0.000000 0.000000 5.769000 11 1 0 2.177621 0.000000 4.511750 12 1 0 2.177621 -0.000000 1.997250 13 6 0 -1.725341 0.000000 -0.610000 14 6 0 -2.802698 0.198834 0.300476 15 6 0 -4.145729 0.198834 -0.174357 16 6 0 -4.411404 0.000000 -1.559667 17 6 0 -3.334046 -0.198834 -2.470143 18 6 0 -1.991015 -0.198834 -1.995310 19 1 0 -1.166642 -0.350978 -2.691988 20 1 0 -3.537335 -0.350978 -3.530155 21 1 0 -5.439065 0.000000 -1.923000 22 1 0 -4.970102 0.350978 0.522322 23 1 0 -2.599409 0.350978 1.360488 24 6 0 0.862670 1.494189 -0.610000 25 6 0 1.329494 2.473759 0.312886 26 6 0 2.001010 3.636858 -0.161948 27 6 0 2.205702 3.820388 -1.559667 28 6 0 1.738878 2.840817 -2.482552 29 6 0 1.067362 1.677718 -2.007719 30 1 0 0.710158 0.928169 -2.713893 31 1 0 1.895505 2.981250 -3.552060 32 1 0 2.719533 4.710369 -1.923000 33 1 0 2.358214 4.386407 0.544227 34 1 0 1.172867 2.333326 1.382393 35 8 0 0.717242 -1.242300 -0.507167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830000 0.000000 3 C 2.825763 1.424500 0.000000 4 C 4.154155 2.467306 1.424500 0.000000 5 C 4.679000 2.849000 2.467306 1.424500 0.000000 6 C 4.154155 2.467306 2.849000 2.467306 1.424500 7 C 2.825763 1.424500 2.467306 2.849000 2.467306 8 H 2.954833 2.184034 3.454536 3.939000 3.454536 9 H 5.009783 3.454536 3.939000 3.454536 2.184034 10 H 5.769000 3.939000 3.454536 2.184034 1.090000 11 H 5.009783 3.454536 2.184034 1.090000 2.184034 12 H 2.954833 2.184034 1.090000 2.184034 3.454536 13 C 1.830000 2.988377 4.323462 5.449980 5.563301 14 C 2.825763 3.199077 4.621386 5.456485 5.202511 15 C 4.154155 4.609127 6.029697 6.791617 6.386054 16 C 4.679000 5.563301 6.977993 7.899870 7.640775 17 C 4.154155 5.444872 6.784357 7.895379 7.890858 18 C 2.825763 4.317021 5.570230 6.781163 6.967789 19 H 2.954833 4.683227 5.769043 7.086847 7.470991 20 H 5.009783 6.431733 7.730435 8.893205 8.945734 21 H 5.769000 6.608210 8.028925 8.900243 8.553937 22 H 5.009783 5.151225 6.533749 7.104495 6.488688 23 H 2.954833 2.664686 4.026426 4.648457 4.229968 24 C 1.830000 2.988377 3.508120 4.828754 5.563301 25 C 2.825763 3.191970 3.331476 4.413547 5.191338 26 C 4.154155 4.604197 4.596549 5.555333 6.376955 27 C 4.679000 5.563301 5.689109 6.788337 7.640775 28 C 4.154155 5.449041 5.794319 7.065338 7.898213 29 C 2.825763 4.322278 4.852279 6.207791 6.976117 30 H 2.954833 4.691779 5.363076 6.765097 7.484697 31 H 5.009783 6.437962 6.816635 8.115319 8.957184 32 H 5.769000 6.608210 6.658368 7.686649 8.553937 33 H 5.009783 5.143438 4.949475 5.676167 6.472873 34 H 2.954833 2.649600 2.606410 3.482385 4.205668 35 O 1.521500 2.742279 3.333006 4.671822 5.380899 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 C 4.603086 3.190366 2.646188 5.141681 6.608210 14 C 3.992869 2.743535 1.819147 4.262051 6.148122 15 C 5.066408 3.987440 2.937493 5.086510 7.249145 16 C 6.374902 5.188817 4.200172 6.469303 8.553937 17 C 6.773830 5.438315 4.618923 7.079808 8.890381 18 C 6.013259 4.604626 4.001861 6.512771 8.017991 19 H 6.668319 5.246420 4.809805 7.282796 8.548249 20 H 7.850715 6.504171 5.703001 8.163593 9.955411 21 H 7.237033 6.133836 5.099547 7.214085 9.420738 22 H 5.093950 4.261965 3.177507 4.882282 7.235519 23 H 2.963288 1.839846 0.840569 3.198678 5.129823 24 C 5.251077 4.069871 4.274778 6.140708 6.608210 25 C 5.102934 4.202294 4.610469 6.004148 6.136466 26 C 6.382470 5.567986 5.945572 7.247837 7.239262 27 C 7.547569 6.576492 6.816196 8.406603 8.553937 28 C 7.648509 6.492675 6.593773 8.504674 8.898430 29 C 6.618436 5.367646 5.420741 7.473161 8.026915 30 H 7.019323 5.680400 5.603181 7.836497 8.563020 31 H 8.672484 7.471285 7.501536 9.513319 9.968097 32 H 8.514952 7.599586 7.844619 9.358189 9.420738 33 H 6.622367 6.011171 6.475001 7.453563 7.218033 34 H 4.232570 3.546973 4.128950 5.144225 5.105129 35 O 5.036391 3.827302 4.024381 5.925628 6.438013 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 C 6.439366 4.693704 0.000000 14 C 6.525177 5.265183 1.424500 0.000000 15 C 7.872985 6.688809 2.467306 1.424500 0.000000 16 C 8.959762 7.487783 2.849000 2.467306 1.424500 17 C 8.897462 7.097578 2.467306 2.849000 2.467306 18 C 7.730387 5.775603 1.424500 2.467306 2.849000 19 H 7.949914 5.770289 2.184034 3.454536 3.939000 20 H 9.871988 7.958399 3.454536 3.939000 3.454536 21 H 9.970954 8.566345 3.939000 3.454536 2.184034 22 H 8.193209 7.306746 3.454536 2.184034 1.090000 23 H 5.733555 4.832045 2.184034 1.090000 2.184034 24 C 5.494908 3.280160 2.988377 3.992723 5.191512 25 C 4.946642 3.110609 4.037724 4.717038 5.949013 26 C 5.924642 4.233210 5.226201 5.925323 7.042909 27 C 7.173441 5.219943 5.563301 6.454444 7.441465 28 C 7.561944 5.322722 4.855667 5.945691 6.851018 29 C 6.822821 4.481873 3.545073 4.742597 5.720545 30 H 7.431344 5.020938 3.349555 4.685991 5.528184 31 H 8.601888 6.305734 5.536614 6.682588 7.459707 32 H 7.992950 6.152203 6.608210 7.469459 8.399019 33 H 5.917298 4.624333 6.103132 6.650578 7.768745 34 H 4.030734 2.613808 4.220622 4.640228 5.938602 35 O 5.372666 3.154064 2.742279 3.888332 5.082924 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 H 3.454536 2.184034 1.090000 0.000000 20 H 2.184034 1.090000 2.184034 2.514500 0.000000 21 H 1.090000 2.184034 3.454536 4.355242 2.514500 22 H 2.184034 3.454536 3.939000 5.029000 4.355242 23 H 3.454536 3.939000 3.454536 4.355242 5.029000 24 C 5.563301 4.892738 3.595682 3.443461 5.593925 25 C 6.525629 6.052818 4.847298 4.820695 6.814259 26 C 7.503293 6.964418 5.831810 5.686647 7.610580 27 C 7.640775 6.904485 5.827208 5.482257 7.366518 28 C 6.837245 5.913899 4.836216 4.321280 6.254874 29 C 5.747379 4.807045 3.588213 3.094286 5.257058 30 H 5.331429 4.205370 3.013774 2.271360 4.510399 31 H 7.254969 6.215439 5.257513 4.606540 6.373380 32 H 8.553937 7.813159 6.804025 6.427357 8.206617 33 H 8.336345 7.906496 6.810981 6.733536 8.590745 34 H 6.729354 6.447181 5.275496 5.411042 7.316053 35 O 5.380899 4.621151 3.261602 3.019424 5.294747 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 C 6.608210 6.050646 4.144363 0.000000 25 C 7.545334 6.650938 4.586932 1.424500 0.000000 26 C 8.466567 7.737030 5.854799 2.467306 1.424500 27 C 8.553937 8.237939 6.607057 2.849000 2.467306 28 C 7.739911 7.761378 6.307852 2.467306 2.849000 29 C 6.719786 6.679246 5.152696 1.424500 2.467306 30 H 6.268968 6.562895 5.280812 2.184034 3.454536 31 H 8.083168 8.405681 7.159310 3.454536 3.939000 32 H 9.420738 9.171389 7.620809 3.939000 3.454536 33 H 9.280374 8.365966 6.444299 3.454536 2.184034 34 H 7.751625 6.511951 4.261485 2.184034 1.090000 35 O 6.438013 5.995353 4.126359 2.742279 3.854404 26 27 28 29 30 26 C 0.000000 27 C 1.424500 0.000000 28 C 2.467306 1.424500 0.000000 29 C 2.849000 2.467306 1.424500 0.000000 30 H 3.939000 3.454536 2.184034 1.090000 0.000000 31 H 3.454536 2.184034 1.090000 2.184034 2.514500 32 H 2.184034 1.090000 2.184034 3.454536 4.355242 33 H 1.090000 2.184034 3.454536 3.939000 5.029000 34 H 2.184034 3.454536 3.939000 3.454536 4.355242 35 O 5.057017 5.380899 4.649487 3.301627 3.095259 31 32 33 34 35 31 H 0.000000 32 H 2.514500 0.000000 33 H 4.355242 2.514500 0.000000 34 H 5.029000 4.355242 2.514500 0.000000 35 O 5.338356 6.438013 5.956555 4.069783 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.050246 0.049494 0.844849 2 6 0 -1.631982 -0.487161 0.364213 3 6 0 -2.762198 0.298639 0.730726 4 6 0 -4.071670 -0.119102 0.356591 5 6 0 -4.250926 -1.322642 -0.384056 6 6 0 -3.120710 -2.108442 -0.750569 7 6 0 -1.811238 -1.690702 -0.376434 8 1 0 -0.946419 -2.291980 -0.656883 9 1 0 -3.257874 -3.029368 -1.317298 10 1 0 -5.252909 -1.642289 -0.670336 11 1 0 -4.936489 0.482177 0.637040 12 1 0 -2.625034 1.219565 1.297454 13 6 0 1.275976 -1.162729 0.230845 14 6 0 0.870201 -2.196235 -0.661574 15 6 0 1.824328 -3.139848 -1.139523 16 6 0 3.184231 -3.049955 -0.725055 17 6 0 3.590006 -2.016448 0.167364 18 6 0 2.635879 -1.072835 0.645314 19 1 0 2.946370 -0.282016 1.328175 20 1 0 4.630577 -1.947663 0.484507 21 1 0 3.914311 -3.771989 -1.090773 22 1 0 1.513837 -3.930668 -1.822385 23 1 0 -0.170371 -2.265020 -0.978717 24 6 0 0.398285 1.691536 0.115832 25 6 0 -0.551470 2.300517 -0.753828 26 6 0 -0.280551 3.578708 -1.321305 27 6 0 0.940123 4.247918 -1.019123 28 6 0 1.889878 3.638937 -0.149463 29 6 0 1.618959 2.360746 0.418014 30 1 0 2.345693 1.894765 1.083461 31 1 0 2.823914 4.151003 0.081760 32 1 0 1.147425 5.225965 -1.453346 33 1 0 -1.007285 4.044689 -1.986752 34 1 0 -1.485506 1.788451 -0.985051 35 8 0 0.140420 0.138319 2.361075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3309522 0.3198455 0.1905169 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1556.7756487662 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 5.51D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.44100540 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0087 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.15555 -19.06709 -10.21210 -10.21164 -10.21074 Alpha occ. eigenvalues -- -10.21054 -10.20996 -10.20974 -10.20878 -10.20849 Alpha occ. eigenvalues -- -10.20848 -10.20802 -10.20719 -10.20694 -10.20674 Alpha occ. eigenvalues -- -10.20593 -10.20556 -10.20492 -10.20070 -10.20031 Alpha occ. eigenvalues -- -6.61227 -4.77497 -4.77466 -4.77407 -0.92624 Alpha occ. eigenvalues -- -0.85704 -0.84724 -0.84600 -0.77739 -0.76010 Alpha occ. eigenvalues -- -0.74962 -0.74387 -0.74333 -0.74076 -0.66100 Alpha occ. eigenvalues -- -0.64071 -0.61174 -0.60475 -0.60227 -0.59867 Alpha occ. eigenvalues -- -0.56720 -0.54090 -0.51474 -0.51172 -0.48066 Alpha occ. eigenvalues -- -0.46272 -0.45885 -0.45437 -0.45037 -0.44374 Alpha occ. eigenvalues -- -0.44168 -0.42725 -0.42060 -0.41714 -0.39435 Alpha occ. eigenvalues -- -0.38590 -0.37550 -0.37038 -0.36683 -0.36374 Alpha occ. eigenvalues -- -0.35676 -0.34724 -0.34407 -0.33264 -0.30462 Alpha occ. eigenvalues -- -0.26882 -0.26722 -0.25921 -0.25741 -0.25384 Alpha occ. eigenvalues -- -0.25325 -0.23459 -0.23064 Alpha virt. eigenvalues -- -0.04574 -0.02925 -0.02657 -0.01339 -0.01107 Alpha virt. eigenvalues -- -0.01006 0.06654 0.07764 0.09281 0.09542 Alpha virt. eigenvalues -- 0.10801 0.11441 0.12202 0.12881 0.13975 Alpha virt. eigenvalues -- 0.14076 0.14259 0.15005 0.15531 0.16547 Alpha virt. eigenvalues -- 0.16707 0.17278 0.17659 0.18542 0.18709 Alpha virt. eigenvalues -- 0.19643 0.23142 0.24854 0.26166 0.26547 Alpha virt. eigenvalues -- 0.27551 0.27928 0.28165 0.29252 0.29633 Alpha virt. eigenvalues -- 0.30709 0.31306 0.32308 0.32949 0.34647 Alpha virt. eigenvalues -- 0.34769 0.37494 0.39934 0.42306 0.44989 Alpha virt. eigenvalues -- 0.48613 0.50288 0.50852 0.51189 0.51966 Alpha virt. eigenvalues -- 0.52431 0.52530 0.53154 0.53608 0.53779 Alpha virt. eigenvalues -- 0.54318 0.54571 0.55070 0.55709 0.56137 Alpha virt. eigenvalues -- 0.57097 0.57347 0.58216 0.58649 0.59133 Alpha virt. eigenvalues -- 0.59582 0.59661 0.59847 0.60003 0.60578 Alpha virt. eigenvalues -- 0.60764 0.61162 0.61598 0.62580 0.63336 Alpha virt. eigenvalues -- 0.64734 0.66236 0.67922 0.69418 0.72163 Alpha virt. eigenvalues -- 0.72520 0.73120 0.77938 0.79608 0.80669 Alpha virt. eigenvalues -- 0.81014 0.81872 0.82176 0.82542 0.82721 Alpha virt. eigenvalues -- 0.83121 0.83499 0.83738 0.84807 0.85086 Alpha virt. eigenvalues -- 0.85769 0.86787 0.87075 0.88471 0.89199 Alpha virt. eigenvalues -- 0.89770 0.90042 0.90823 0.91269 0.91645 Alpha virt. eigenvalues -- 0.92434 0.92935 0.94245 0.95343 0.96473 Alpha virt. eigenvalues -- 0.96660 0.97253 0.99842 1.01143 1.02426 Alpha virt. eigenvalues -- 1.05193 1.06410 1.08171 1.08429 1.08868 Alpha virt. eigenvalues -- 1.09548 1.10205 1.13369 1.14414 1.15840 Alpha virt. eigenvalues -- 1.16294 1.17496 1.19809 1.20837 1.21685 Alpha virt. eigenvalues -- 1.24642 1.25206 1.25614 1.26441 1.27881 Alpha virt. eigenvalues -- 1.30499 1.33328 1.35438 1.37600 1.39406 Alpha virt. eigenvalues -- 1.39864 1.41312 1.43381 1.44908 1.45309 Alpha virt. eigenvalues -- 1.45752 1.46032 1.46521 1.46735 1.47385 Alpha virt. eigenvalues -- 1.48051 1.48381 1.48751 1.50087 1.50630 Alpha virt. eigenvalues -- 1.52611 1.54948 1.58593 1.58828 1.61427 Alpha virt. eigenvalues -- 1.70283 1.74063 1.75740 1.76895 1.77597 Alpha virt. eigenvalues -- 1.79341 1.80114 1.80668 1.83668 1.85145 Alpha virt. eigenvalues -- 1.87861 1.88396 1.88912 1.91664 1.92967 Alpha virt. eigenvalues -- 1.93177 1.95733 1.97199 1.97681 1.98116 Alpha virt. eigenvalues -- 2.00850 2.01649 2.04096 2.04626 2.05411 Alpha virt. eigenvalues -- 2.06927 2.07849 2.08901 2.10530 2.10760 Alpha virt. eigenvalues -- 2.11092 2.11215 2.11343 2.11907 2.12190 Alpha virt. eigenvalues -- 2.12426 2.12933 2.13236 2.14111 2.17428 Alpha virt. eigenvalues -- 2.18909 2.26317 2.26517 2.26622 2.26862 Alpha virt. eigenvalues -- 2.26891 2.27093 2.28090 2.29204 2.30415 Alpha virt. eigenvalues -- 2.49637 2.53174 2.54392 2.54693 2.55855 Alpha virt. eigenvalues -- 2.57199 2.58549 2.58708 2.58965 2.60760 Alpha virt. eigenvalues -- 2.62412 2.63816 2.65705 2.66150 2.66856 Alpha virt. eigenvalues -- 2.69194 2.70579 2.72102 2.72978 2.74151 Alpha virt. eigenvalues -- 2.74751 2.75484 2.78479 2.81370 2.84960 Alpha virt. eigenvalues -- 2.99878 3.02327 3.02956 3.27206 3.30484 Alpha virt. eigenvalues -- 3.31505 3.59424 4.01409 4.05450 4.05852 Alpha virt. eigenvalues -- 4.06558 4.10230 4.10729 4.11499 4.16207 Alpha virt. eigenvalues -- 4.20303 4.21938 4.31817 4.32523 4.32807 Alpha virt. eigenvalues -- 4.35648 4.37301 4.38477 4.62662 4.64167 Alpha virt. eigenvalues -- 4.65718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.155913 0.181673 -0.030555 0.002495 -0.000866 -0.000283 2 C 0.181673 5.278024 0.495741 -0.030029 -0.034878 -0.030789 3 C -0.030555 0.495741 4.931564 0.512135 -0.025584 -0.040389 4 C 0.002495 -0.030029 0.512135 4.899996 0.531072 -0.028755 5 C -0.000866 -0.034878 -0.025584 0.531072 4.864363 0.535431 6 C -0.000283 -0.030789 -0.040389 -0.028755 0.535431 4.926137 7 C -0.020878 0.488419 -0.015363 -0.040498 -0.026815 0.484219 8 H -0.018791 -0.082014 0.007004 0.000220 0.004606 -0.024715 9 H 0.000031 0.004665 0.000477 0.003947 -0.041570 0.357333 10 H 0.000003 0.000443 0.004209 -0.041796 0.358240 -0.040508 11 H -0.000010 0.004480 -0.039948 0.359853 -0.041227 0.003989 12 H -0.000228 -0.046311 0.362647 -0.040877 0.003832 0.000337 13 C 0.195996 -0.035730 0.001847 -0.000045 -0.000001 0.000498 14 C -0.021525 0.004402 -0.000192 -0.000014 -0.000054 0.003014 15 C 0.000127 0.000403 0.000004 -0.000000 0.000001 -0.000149 16 C -0.000642 -0.000002 -0.000000 -0.000000 -0.000000 0.000001 17 C 0.002715 -0.000042 0.000000 -0.000000 -0.000000 -0.000000 18 C -0.024680 0.002058 -0.000005 0.000000 -0.000000 0.000005 19 H -0.000980 0.000057 0.000001 0.000000 0.000000 -0.000000 20 H -0.000014 0.000000 -0.000000 0.000000 -0.000000 0.000000 21 H 0.000005 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000026 -0.000004 -0.000000 0.000000 0.000000 -0.000000 23 H 0.004147 0.007017 -0.001056 0.000005 -0.000261 0.003834 24 C 0.207957 -0.035448 -0.003258 0.000035 0.000008 -0.000083 25 C -0.023655 0.000583 -0.005643 -0.000475 0.000005 0.000042 26 C 0.000772 0.000641 0.000118 0.000001 -0.000001 -0.000001 27 C -0.000747 -0.000005 -0.000002 0.000000 0.000000 0.000000 28 C 0.002523 -0.000050 -0.000004 -0.000000 0.000000 -0.000000 29 C -0.027202 0.001829 0.000052 0.000002 0.000000 0.000000 30 H -0.003092 0.000064 -0.000000 0.000000 0.000000 0.000000 31 H -0.000026 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000009 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H -0.000037 0.000004 0.000001 -0.000000 -0.000000 0.000000 34 H -0.008048 0.005957 0.007880 0.001230 -0.000025 -0.000083 35 O 0.630656 -0.052559 -0.001199 0.000042 -0.000002 -0.000028 7 8 9 10 11 12 1 P -0.020878 -0.018791 0.000031 0.000003 -0.000010 -0.000228 2 C 0.488419 -0.082014 0.004665 0.000443 0.004480 -0.046311 3 C -0.015363 0.007004 0.000477 0.004209 -0.039948 0.362647 4 C -0.040498 0.000220 0.003947 -0.041796 0.359853 -0.040877 5 C -0.026815 0.004606 -0.041570 0.358240 -0.041227 0.003832 6 C 0.484219 -0.024715 0.357333 -0.040508 0.003989 0.000337 7 C 5.104791 0.290998 -0.038990 0.004392 0.000556 0.004734 8 H 0.290998 0.832180 -0.007851 -0.000164 0.000010 -0.000140 9 H -0.038990 -0.007851 0.587905 -0.004383 -0.000148 0.000013 10 H 0.004392 -0.000164 -0.004383 0.584028 -0.004706 -0.000131 11 H 0.000556 0.000010 -0.000148 -0.004706 0.577289 -0.004265 12 H 0.004734 -0.000140 0.000013 -0.000131 -0.004265 0.546007 13 C 0.004198 0.011053 -0.000005 0.000000 0.000000 0.000051 14 C -0.098028 -0.028511 0.000169 0.000001 -0.000000 0.000010 15 C 0.002794 0.004820 -0.000002 -0.000000 0.000000 -0.000000 16 C -0.000057 -0.000201 0.000000 0.000000 -0.000000 0.000000 17 C -0.000011 -0.000030 0.000000 -0.000000 0.000000 0.000000 18 C -0.000224 -0.000533 -0.000000 0.000000 -0.000000 0.000001 19 H 0.000012 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 20 H 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17 18 1 P 0.195996 -0.021525 0.000127 -0.000642 0.002715 -0.024680 2 C -0.035730 0.004402 0.000403 -0.000002 -0.000042 0.002058 3 C 0.001847 -0.000192 0.000004 -0.000000 0.000000 -0.000005 4 C -0.000045 -0.000014 -0.000000 -0.000000 -0.000000 0.000000 5 C -0.000001 -0.000054 0.000001 -0.000000 -0.000000 -0.000000 6 C 0.000498 0.003014 -0.000149 0.000001 -0.000000 0.000005 7 C 0.004198 -0.098028 0.002794 -0.000057 -0.000011 -0.000224 8 H 0.011053 -0.028511 0.004820 -0.000201 -0.000030 -0.000533 9 H -0.000005 0.000169 -0.000002 0.000000 0.000000 -0.000000 10 H 0.000000 0.000001 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000051 0.000010 -0.000000 0.000000 0.000000 0.000001 13 C 5.234602 0.487131 -0.029926 -0.033310 -0.030435 0.511019 14 C 0.487131 5.119311 0.482048 -0.027410 -0.040595 -0.019396 15 C -0.029926 0.482048 4.925840 0.537589 -0.028717 -0.039870 16 C -0.033310 -0.027410 0.537589 4.861072 0.531624 -0.026028 17 C -0.030435 -0.040595 -0.028717 0.531624 4.899668 0.513096 18 C 0.511019 -0.019396 -0.039870 -0.026028 0.513096 4.912922 19 H -0.045973 0.004892 0.000348 0.003877 -0.041267 0.358364 20 H 0.004387 0.000590 0.003969 -0.041315 0.359120 -0.039212 21 H 0.000442 0.004425 -0.040779 0.358289 -0.041722 0.004189 22 H 0.004382 -0.039331 0.357101 -0.040921 0.003952 0.000525 23 H -0.084830 0.296422 -0.027825 0.004119 0.000340 0.004919 24 C -0.033295 -0.000667 -0.000082 0.000001 0.000002 -0.005378 25 C -0.000913 -0.000015 -0.000000 -0.000000 0.000003 0.000025 26 C -0.000129 0.000001 -0.000000 0.000000 -0.000000 -0.000004 27 C 0.000006 -0.000000 0.000000 -0.000000 0.000000 0.000002 28 C 0.000029 0.000003 -0.000000 0.000000 -0.000001 -0.000013 29 C -0.005282 -0.000031 -0.000005 0.000001 -0.000015 -0.000718 30 H -0.000380 -0.000018 0.000000 -0.000000 0.000140 0.001522 31 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000003 32 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 0.000011 -0.000001 0.000000 -0.000000 0.000000 0.000002 35 O -0.051508 0.000061 -0.000027 -0.000001 0.000061 0.000093 19 20 21 22 23 24 1 P -0.000980 -0.000014 0.000005 -0.000026 0.004147 0.207957 2 C 0.000057 0.000000 0.000000 -0.000004 0.007017 -0.035448 3 C 0.000001 -0.000000 0.000000 -0.000000 -0.001056 -0.003258 4 C 0.000000 0.000000 -0.000000 0.000000 0.000005 0.000035 5 C 0.000000 -0.000000 0.000000 0.000000 -0.000261 0.000008 6 C -0.000000 0.000000 -0.000000 -0.000000 0.003834 -0.000083 7 C 0.000012 -0.000000 0.000001 0.000156 -0.032192 0.000253 8 H 0.000001 -0.000000 0.000006 0.000843 -0.114064 0.000651 9 H -0.000000 0.000000 -0.000000 -0.000001 0.000896 0.000000 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000000 11 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.001672 13 C -0.045973 0.004387 0.000442 0.004382 -0.084830 -0.033295 14 C 0.004892 0.000590 0.004425 -0.039331 0.296422 -0.000667 15 C 0.000348 0.003969 -0.040779 0.357101 -0.027825 -0.000082 16 C 0.003877 -0.041315 0.358289 -0.040921 0.004119 0.000001 17 C -0.041267 0.359120 -0.041722 0.003952 0.000340 0.000002 18 C 0.358364 -0.039212 0.004189 0.000525 0.004919 -0.005378 19 H 0.557882 -0.004363 -0.000135 0.000013 -0.000150 -0.000499 20 H -0.004363 0.579049 -0.004705 -0.000150 0.000012 0.000000 21 H -0.000135 -0.004705 0.585000 -0.004440 -0.000163 0.000000 22 H 0.000013 -0.000150 -0.004440 0.588627 -0.007164 0.000001 23 H -0.000150 0.000012 -0.000163 -0.007164 0.809903 -0.000537 24 C -0.000499 0.000000 0.000000 0.000001 -0.000537 5.190123 25 C -0.000007 0.000000 -0.000000 0.000000 0.000008 0.491869 26 C 0.000001 0.000000 -0.000000 0.000000 0.000001 -0.027082 27 C -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.033213 28 C 0.000107 0.000000 -0.000000 0.000000 0.000000 -0.025808 29 C -0.000093 0.000003 -0.000000 0.000000 -0.000008 0.500425 30 H 0.003594 -0.000005 -0.000000 0.000000 -0.000003 -0.047335 31 H -0.000005 -0.000000 -0.000000 -0.000000 0.000000 0.004258 32 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000442 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.004134 34 H -0.000001 -0.000000 0.000000 -0.000000 -0.000059 -0.051061 35 O 0.001907 0.000001 -0.000000 0.000000 0.000229 -0.050669 25 26 27 28 29 30 1 P -0.023655 0.000772 -0.000747 0.002523 -0.027202 -0.003092 2 C 0.000583 0.000641 -0.000005 -0.000050 0.001829 0.000064 3 C -0.005643 0.000118 -0.000002 -0.000004 0.000052 -0.000000 4 C -0.000475 0.000001 0.000000 -0.000000 0.000002 0.000000 5 C 0.000005 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000042 -0.000001 0.000000 -0.000000 0.000000 0.000000 7 C -0.000200 -0.000003 -0.000000 0.000000 -0.000017 -0.000000 8 H -0.000044 -0.000000 0.000000 0.000000 0.000006 0.000001 9 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 11 H -0.000008 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H 0.001448 0.000022 -0.000005 0.000001 -0.000070 -0.000002 13 C -0.000913 -0.000129 0.000006 0.000029 -0.005282 -0.000380 14 C -0.000015 0.000001 -0.000000 0.000003 -0.000031 -0.000018 15 C -0.000000 -0.000000 0.000000 -0.000000 -0.000005 0.000000 16 C -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000000 17 C 0.000003 -0.000000 0.000000 -0.000001 -0.000015 0.000140 18 C 0.000025 -0.000004 0.000002 -0.000013 -0.000718 0.001522 19 H -0.000007 0.000001 -0.000001 0.000107 -0.000093 0.003594 20 H 0.000000 0.000000 -0.000000 0.000000 0.000003 -0.000005 21 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 23 H 0.000008 0.000001 -0.000000 0.000000 -0.000008 -0.000003 24 C 0.491869 -0.027082 -0.033213 -0.025808 0.500425 -0.047335 25 C 4.985338 0.492221 -0.028540 -0.041809 -0.020422 0.005028 26 C 0.492221 4.905183 0.537437 -0.027601 -0.037284 0.000252 27 C -0.028540 0.537437 4.866829 0.530629 -0.027504 0.004024 28 C -0.041809 -0.027601 0.530629 4.901131 0.511911 -0.042126 29 C -0.020422 -0.037284 -0.027504 0.511911 4.922570 0.358941 30 H 0.005028 0.000252 0.004024 -0.042126 0.358941 0.569071 31 H 0.000613 0.003935 -0.041464 0.358733 -0.039059 -0.004417 32 H 0.004300 -0.040897 0.358883 -0.041222 0.004230 -0.000140 33 H -0.039920 0.358453 -0.041415 0.004011 0.000565 0.000012 34 H 0.356112 -0.039532 0.004015 0.000218 0.004890 -0.000126 35 O -0.000599 -0.000035 -0.000001 0.000029 0.000320 0.001029 31 32 33 34 35 1 P -0.000026 0.000009 -0.000037 -0.008048 0.630656 2 C 0.000000 0.000000 0.000004 0.005957 -0.052559 3 C 0.000000 0.000000 0.000001 0.007880 -0.001199 4 C 0.000000 0.000000 -0.000000 0.001230 0.000042 5 C -0.000000 0.000000 -0.000000 -0.000025 -0.000002 6 C 0.000000 -0.000000 0.000000 -0.000083 -0.000028 7 C 0.000000 -0.000000 -0.000000 -0.000223 -0.000785 8 H -0.000000 0.000000 -0.000000 0.000058 -0.000221 9 H -0.000000 0.000000 -0.000000 -0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 0.000013 0.000001 12 H -0.000000 0.000000 0.000000 -0.001134 0.000532 13 C 0.000001 0.000000 0.000000 0.000011 -0.051508 14 C 0.000000 -0.000000 0.000000 -0.000001 0.000061 15 C 0.000000 -0.000000 0.000000 0.000000 -0.000027 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000001 17 C 0.000000 -0.000000 0.000000 0.000000 0.000061 18 C 0.000003 -0.000000 0.000000 0.000002 0.000093 19 H -0.000005 0.000000 0.000000 -0.000001 0.001907 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000001 21 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 -0.000059 0.000229 24 C 0.004258 0.000442 0.004134 -0.051061 -0.050669 25 C 0.000613 0.004300 -0.039920 0.356112 -0.000599 26 C 0.003935 -0.040897 0.358453 -0.039532 -0.000035 27 C -0.041464 0.358883 -0.041415 0.004015 -0.000001 28 C 0.358733 -0.041222 0.004011 0.000218 0.000029 29 C -0.039059 0.004230 0.000565 0.004890 0.000320 30 H -0.004417 -0.000140 0.000012 -0.000126 0.001029 31 H 0.581372 -0.004634 -0.000148 0.000012 0.000001 32 H -0.004634 0.584241 -0.004681 -0.000140 -0.000000 33 H -0.000148 -0.004681 0.585130 -0.004322 0.000000 34 H 0.000012 -0.000140 -0.004322 0.570177 0.000065 35 O 0.000001 -0.000000 0.000000 0.000065 8.096234 Mulliken charges: 1 1 P 0.797262 2 C -0.128599 3 C -0.160482 4 C -0.128541 5 C -0.126271 6 C -0.149059 7 C -0.111239 8 H 0.124822 9 H 0.137514 10 H 0.140368 11 H 0.144122 12 H 0.171858 13 C -0.103892 14 C -0.126691 15 C -0.147664 16 C -0.126684 17 C -0.127887 18 C -0.152683 19 H 0.162418 20 H 0.142633 21 H 0.139587 22 H 0.136438 23 H 0.136453 24 C -0.087415 25 C -0.175344 26 C -0.126468 27 C -0.128927 28 C -0.130689 29 C -0.148038 30 H 0.153966 31 H 0.140826 32 H 0.139608 33 H 0.138211 34 H 0.154117 35 O -0.573629 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.797262 2 C -0.128599 3 C 0.011376 4 C 0.015581 5 C 0.014097 6 C -0.011545 7 C 0.013583 13 C -0.103892 14 C 0.009763 15 C -0.011225 16 C 0.012903 17 C 0.014746 18 C 0.009735 24 C -0.087415 25 C -0.021228 26 C 0.011743 27 C 0.010681 28 C 0.010137 29 C 0.005928 35 O -0.573629 Electronic spatial extent (au): = 5895.1970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1934 Y= -0.1482 Z= -4.6381 Tot= 4.6445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.3646 YY= -106.9828 ZZ= -135.3976 XY= 0.0765 XZ= 3.3408 YZ= 3.3632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.8837 YY= 7.2655 ZZ= -21.1493 XY= 0.0765 XZ= 3.3408 YZ= 3.3632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3422 YYY= 16.7915 ZZZ= -23.4182 XYY= 18.4889 XXY= -9.4844 XXZ= 10.8134 XZZ= -2.4840 YZZ= -0.2739 YYZ= -37.6551 XYZ= 0.1089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3301.1479 YYYY= -3381.1773 ZZZZ= -796.0656 XXXY= -33.1963 XXXZ= 49.4914 YYYX= 47.4705 YYYZ= -10.9772 ZZZX= 6.9094 ZZZY= 2.3978 XXYY= -1106.1723 XXZZ= -763.1158 YYZZ= -692.0774 XXYZ= 61.5032 YYXZ= -2.6000 ZZXY= -11.7421 N-N= 1.556775648766D+03 E-N=-5.709631387606D+03 KE= 1.101836313681D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.022922443 -0.037959116 -0.016392299 2 6 -0.012083070 0.012949598 0.012164978 3 6 -0.014129442 -0.001086565 0.015477847 4 6 -0.019638174 -0.000711090 -0.013077021 5 6 -0.001933320 0.000491899 -0.021358384 6 6 0.023637254 -0.001229946 -0.009756957 7 6 0.037161106 -0.007305351 0.052710649 8 1 0.065271975 -0.041357225 0.091373545 9 1 0.002091591 -0.000267741 -0.001204609 10 1 0.000307905 0.000146120 -0.002536099 11 1 -0.002278791 -0.000196786 -0.001847391 12 1 -0.002848173 -0.000680666 0.001365639 13 6 -0.015668918 0.010097786 0.006711451 14 6 -0.036956984 0.006780477 -0.054082080 15 6 0.016656823 -0.004747098 -0.018215268 16 6 0.019600791 -0.000219985 0.009119641 17 6 0.006398949 0.002969939 0.022904760 18 6 -0.019133044 0.002123715 0.008734087 19 1 -0.003198160 -0.001289716 0.002664875 20 1 0.000978160 0.000388429 0.002736208 21 1 0.002508053 0.000023996 0.000596256 22 1 0.001766113 -0.000268322 -0.001564888 23 1 -0.060333046 0.041288848 -0.095259355 24 6 -0.000022762 0.020206614 0.004933881 25 6 0.005626385 0.010158429 -0.021759953 26 6 -0.006076960 -0.015281573 -0.015396101 27 6 -0.010550038 -0.018017738 0.009191636 28 6 -0.004048515 -0.005334546 0.022613832 29 6 0.008803986 0.017814167 0.008611868 30 1 0.002563837 0.002573574 0.002204192 31 1 -0.000530468 -0.000755253 0.002711310 32 1 -0.001373547 -0.002165489 0.000848622 33 1 -0.000818349 -0.001928980 -0.001640540 34 1 0.000434151 0.002022267 -0.004429944 35 8 -0.005107761 0.010767329 0.000845609 ------------------------------------------------------------------- Cartesian Forces: Max 0.095259355 RMS 0.021377393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.376909502 RMS 0.061351320 Search for a local minimum. Step number 1 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00767 0.00767 0.00767 0.01366 0.01366 Eigenvalues --- 0.01366 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.06826 0.08944 0.08944 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 0.16000 0.19604 0.19604 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.23483 0.23483 0.23483 0.23889 Eigenvalues --- 0.23889 0.23889 0.25000 0.25000 0.25000 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38396 0.38396 0.38584 0.38584 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.69975 RFO step: Lambda=-7.41270360D-01 EMin= 7.67409857D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.25772868 RMS(Int)= 0.01070779 Iteration 2 RMS(Cart)= 0.06757676 RMS(Int)= 0.00077190 Iteration 3 RMS(Cart)= 0.00170784 RMS(Int)= 0.00035100 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00035100 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45820 0.12331 0.00000 0.04778 0.04778 3.50598 R2 3.45820 0.12094 0.00000 0.04686 0.04686 3.50506 R3 3.45820 0.00213 0.00000 0.00083 0.00083 3.45903 R4 2.87522 -0.01148 0.00000 -0.00303 -0.00303 2.87219 R5 2.69191 0.00318 0.00000 0.00116 0.00119 2.69311 R6 2.69191 -0.00236 0.00000 -0.00062 -0.00058 2.69133 R7 2.69191 -0.03163 0.00000 -0.01041 -0.01041 2.68151 R8 2.05980 -0.00315 0.00000 -0.00110 -0.00110 2.05870 R9 2.69191 -0.05261 0.00000 -0.01740 -0.01743 2.67448 R10 2.05980 -0.00290 0.00000 -0.00101 -0.00101 2.05879 R11 2.69191 -0.04926 0.00000 -0.01626 -0.01629 2.67562 R12 2.05980 -0.00254 0.00000 -0.00088 -0.00088 2.05892 R13 2.69191 -0.01815 0.00000 -0.00591 -0.00591 2.68601 R14 2.05980 -0.00241 0.00000 -0.00084 -0.00084 2.05896 R15 2.05980 -0.10221 0.00000 -0.03564 -0.03564 2.02416 R16 2.69191 -0.00117 0.00000 -0.00023 -0.00019 2.69172 R17 2.69191 0.00161 0.00000 0.00064 0.00068 2.69259 R18 2.69191 -0.01849 0.00000 -0.00601 -0.00601 2.68590 R19 2.05980 -0.09813 0.00000 -0.03421 -0.03421 2.02559 R20 2.69191 -0.04898 0.00000 -0.01616 -0.01620 2.67572 R21 2.05980 -0.00237 0.00000 -0.00083 -0.00083 2.05897 R22 2.69191 -0.05181 0.00000 -0.01713 -0.01717 2.67475 R23 2.05980 -0.00256 0.00000 -0.00089 -0.00089 2.05891 R24 2.69191 -0.03188 0.00000 -0.01049 -0.01049 2.68143 R25 2.05980 -0.00290 0.00000 -0.00101 -0.00101 2.05879 R26 2.05980 -0.00394 0.00000 -0.00137 -0.00137 2.05843 R27 2.69191 -0.01813 0.00000 -0.00591 -0.00591 2.68601 R28 2.69191 -0.01980 0.00000 -0.00647 -0.00647 2.68545 R29 2.69191 -0.02502 0.00000 -0.00819 -0.00819 2.68372 R30 2.05980 -0.00467 0.00000 -0.00163 -0.00163 2.05817 R31 2.69191 -0.02701 0.00000 -0.00887 -0.00887 2.68304 R32 2.05980 -0.00266 0.00000 -0.00093 -0.00093 2.05887 R33 2.69191 -0.02489 0.00000 -0.00819 -0.00819 2.68373 R34 2.05980 -0.00270 0.00000 -0.00094 -0.00094 2.05886 R35 2.69191 -0.02762 0.00000 -0.00906 -0.00906 2.68286 R36 2.05980 -0.00283 0.00000 -0.00099 -0.00099 2.05881 R37 2.05980 -0.00404 0.00000 -0.00141 -0.00141 2.05839 A1 1.91063 0.37691 0.00000 0.15726 0.15752 2.06815 A2 1.91063 -0.10239 0.00000 -0.04078 -0.03888 1.87176 A3 1.91063 -0.11408 0.00000 -0.04648 -0.04739 1.86325 A4 1.91063 -0.17777 0.00000 -0.07109 -0.07020 1.84043 A5 1.91063 -0.05745 0.00000 -0.02316 -0.02362 1.88701 A6 1.91063 0.07478 0.00000 0.02425 0.02204 1.93267 A7 2.09440 -0.21930 0.00000 -0.08411 -0.08416 2.01024 A8 2.09440 0.30610 0.00000 0.11721 0.11716 2.21155 A9 2.09440 -0.08680 0.00000 -0.03310 -0.03303 2.06137 A10 2.09440 0.05423 0.00000 0.02135 0.02139 2.11578 A11 2.09440 -0.02736 0.00000 -0.01078 -0.01080 2.08360 A12 2.09440 -0.02686 0.00000 -0.01057 -0.01059 2.08381 A13 2.09440 0.00136 0.00000 0.00012 0.00008 2.09448 A14 2.09440 -0.00115 0.00000 -0.00026 -0.00024 2.09415 A15 2.09440 -0.00021 0.00000 0.00014 0.00016 2.09455 A16 2.09440 -0.01906 0.00000 -0.00804 -0.00812 2.08628 A17 2.09440 0.00921 0.00000 0.00389 0.00392 2.09832 A18 2.09440 0.00985 0.00000 0.00416 0.00419 2.09859 A19 2.09440 0.01687 0.00000 0.00640 0.00636 2.10076 A20 2.09440 -0.00844 0.00000 -0.00320 -0.00318 2.09121 A21 2.09440 -0.00843 0.00000 -0.00320 -0.00318 2.09121 A22 2.09440 0.03340 0.00000 0.01327 0.01330 2.10769 A23 2.09440 0.03119 0.00000 0.01354 0.01351 2.10791 A24 2.09440 -0.06459 0.00000 -0.02682 -0.02685 2.06755 A25 2.09440 0.29707 0.00000 0.11375 0.11370 2.20809 A26 2.09440 -0.21208 0.00000 -0.08134 -0.08139 2.01301 A27 2.09440 -0.08499 0.00000 -0.03240 -0.03234 2.06206 A28 2.09440 0.03280 0.00000 0.01304 0.01306 2.10746 A29 2.09440 0.03066 0.00000 0.01331 0.01328 2.10767 A30 2.09440 -0.06346 0.00000 -0.02635 -0.02639 2.06801 A31 2.09440 0.01606 0.00000 0.00609 0.00606 2.10045 A32 2.09440 -0.00798 0.00000 -0.00302 -0.00301 2.09139 A33 2.09440 -0.00808 0.00000 -0.00307 -0.00305 2.09134 A34 2.09440 -0.01849 0.00000 -0.00781 -0.00788 2.08651 A35 2.09440 0.00952 0.00000 0.00402 0.00405 2.09845 A36 2.09440 0.00897 0.00000 0.00379 0.00382 2.09822 A37 2.09440 0.00174 0.00000 0.00027 0.00024 2.09463 A38 2.09440 -0.00041 0.00000 0.00006 0.00008 2.09447 A39 2.09440 -0.00133 0.00000 -0.00033 -0.00031 2.09408 A40 2.09440 0.05288 0.00000 0.02081 0.02085 2.11524 A41 2.09440 -0.02625 0.00000 -0.01033 -0.01035 2.08405 A42 2.09440 -0.02662 0.00000 -0.01048 -0.01050 2.08389 A43 2.09440 0.01064 0.00000 0.00405 0.00405 2.09844 A44 2.09440 -0.00532 0.00000 -0.00207 -0.00207 2.09233 A45 2.09440 -0.00532 0.00000 -0.00198 -0.00198 2.09241 A46 2.09440 0.00170 0.00000 0.00071 0.00071 2.09511 A47 2.09440 0.00033 0.00000 0.00014 0.00014 2.09454 A48 2.09440 -0.00204 0.00000 -0.00086 -0.00086 2.09354 A49 2.09440 0.00038 0.00000 0.00012 0.00012 2.09452 A50 2.09440 -0.00029 0.00000 -0.00010 -0.00010 2.09429 A51 2.09440 -0.00009 0.00000 -0.00002 -0.00002 2.09438 A52 2.09440 0.00013 0.00000 -0.00003 -0.00003 2.09437 A53 2.09440 -0.00002 0.00000 0.00003 0.00003 2.09443 A54 2.09440 -0.00011 0.00000 -0.00001 -0.00001 2.09439 A55 2.09440 0.00126 0.00000 0.00044 0.00044 2.09483 A56 2.09440 -0.00021 0.00000 -0.00004 -0.00004 2.09435 A57 2.09440 -0.00105 0.00000 -0.00040 -0.00040 2.09400 A58 2.09440 0.00185 0.00000 0.00074 0.00074 2.09513 A59 2.09440 -0.00026 0.00000 -0.00009 -0.00009 2.09430 A60 2.09440 -0.00159 0.00000 -0.00065 -0.00065 2.09375 D1 3.14159 0.06985 0.00000 0.03016 0.02995 -3.11164 D2 -0.00000 0.08475 0.00000 0.03765 0.03756 0.03756 D3 -1.04720 0.02023 0.00000 0.01442 0.01371 -1.03349 D4 2.09440 0.03513 0.00000 0.02191 0.02132 2.11571 D5 1.04720 -0.02073 0.00000 -0.00931 -0.00857 1.03862 D6 -2.09440 -0.00584 0.00000 -0.00182 -0.00096 -2.09536 D7 0.16188 0.03007 0.00000 0.01780 0.01647 0.17835 D8 -2.97971 0.01386 0.00000 0.00965 0.00819 -2.97152 D9 -1.93251 0.03353 0.00000 0.01498 0.01650 -1.91602 D10 1.20908 0.01732 0.00000 0.00682 0.00822 1.21729 D11 2.25628 0.08599 0.00000 0.04299 0.04299 2.29926 D12 -0.88532 0.06977 0.00000 0.03483 0.03470 -0.85061 D13 -0.06937 -0.15023 0.00000 -0.06440 -0.06491 -0.13428 D14 3.07223 -0.15077 0.00000 -0.06467 -0.06518 3.00704 D15 2.02503 0.13982 0.00000 0.05970 0.06008 2.08511 D16 -1.11656 0.13928 0.00000 0.05943 0.05981 -1.05675 D17 -2.16376 0.00639 0.00000 0.00265 0.00279 -2.16097 D18 0.97783 0.00585 0.00000 0.00238 0.00252 0.98035 D19 3.14159 0.00390 0.00000 0.00197 0.00152 -3.14007 D20 -0.00000 0.00739 0.00000 0.00372 0.00334 0.00334 D21 -0.00000 -0.01099 0.00000 -0.00552 -0.00539 -0.00539 D22 3.14159 -0.00751 0.00000 -0.00377 -0.00358 3.13801 D23 3.14159 -0.00557 0.00000 -0.00281 -0.00318 3.13841 D24 -0.00000 0.01230 0.00000 0.00613 0.00594 0.00594 D25 -0.00000 0.00933 0.00000 0.00469 0.00463 0.00463 D26 3.14159 0.02720 0.00000 0.01363 0.01375 -3.12785 D27 0.00000 0.00464 0.00000 0.00233 0.00227 0.00227 D28 3.14159 0.00342 0.00000 0.00172 0.00173 -3.13987 D29 3.14159 0.00116 0.00000 0.00058 0.00045 -3.14114 D30 -0.00000 -0.00006 0.00000 -0.00003 -0.00009 -0.00009 D31 -0.00000 0.00338 0.00000 0.00169 0.00174 0.00174 D32 -3.14159 -0.00209 0.00000 -0.00105 -0.00100 3.14059 D33 3.14159 0.00459 0.00000 0.00230 0.00228 -3.13932 D34 0.00000 -0.00088 0.00000 -0.00044 -0.00046 -0.00046 D35 -0.00000 -0.00504 0.00000 -0.00253 -0.00248 -0.00248 D36 3.14159 -0.00913 0.00000 -0.00458 -0.00459 3.13700 D37 3.14159 0.00043 0.00000 0.00022 0.00026 -3.14133 D38 -0.00000 -0.00366 0.00000 -0.00183 -0.00186 -0.00186 D39 0.00000 -0.00131 0.00000 -0.00066 -0.00077 -0.00077 D40 -3.14159 -0.01918 0.00000 -0.00960 -0.00968 3.13192 D41 -3.14159 0.00278 0.00000 0.00139 0.00135 -3.14024 D42 0.00000 -0.01509 0.00000 -0.00756 -0.00756 -0.00756 D43 3.14159 -0.00421 0.00000 -0.00213 -0.00253 3.13907 D44 -0.00000 0.01722 0.00000 0.00860 0.00840 0.00840 D45 0.00000 0.01200 0.00000 0.00603 0.00596 0.00596 D46 3.14159 0.03344 0.00000 0.01675 0.01688 -3.12471 D47 -3.14159 0.00239 0.00000 0.00122 0.00075 -3.14085 D48 0.00000 0.00875 0.00000 0.00441 0.00401 0.00401 D49 -0.00000 -0.01382 0.00000 -0.00694 -0.00680 -0.00680 D50 3.14159 -0.00746 0.00000 -0.00375 -0.00354 3.13805 D51 -0.00000 -0.00221 0.00000 -0.00111 -0.00123 -0.00123 D52 3.14159 0.00301 0.00000 0.00150 0.00146 -3.14014 D53 3.14159 -0.02364 0.00000 -0.01184 -0.01191 3.12968 D54 0.00000 -0.01843 0.00000 -0.00922 -0.00922 -0.00922 D55 -0.00000 -0.00577 0.00000 -0.00289 -0.00284 -0.00284 D56 -3.14159 0.00067 0.00000 0.00034 0.00039 -3.14121 D57 3.14159 -0.01099 0.00000 -0.00550 -0.00553 3.13606 D58 -0.00000 -0.00455 0.00000 -0.00228 -0.00230 -0.00230 D59 0.00000 0.00395 0.00000 0.00198 0.00203 0.00203 D60 3.14159 0.00493 0.00000 0.00247 0.00245 -3.13914 D61 3.14159 -0.00249 0.00000 -0.00125 -0.00120 3.14040 D62 0.00000 -0.00151 0.00000 -0.00076 -0.00078 -0.00078 D63 -0.00000 0.00585 0.00000 0.00293 0.00288 0.00288 D64 3.14159 -0.00051 0.00000 -0.00025 -0.00038 3.14121 D65 3.14159 0.00487 0.00000 0.00244 0.00246 -3.13914 D66 -0.00000 -0.00149 0.00000 -0.00074 -0.00080 -0.00080 D67 3.14159 -0.00090 0.00000 -0.00045 -0.00045 3.14114 D68 0.00000 -0.00088 0.00000 -0.00044 -0.00044 -0.00044 D69 -0.00000 -0.00037 0.00000 -0.00018 -0.00018 -0.00018 D70 3.14159 -0.00034 0.00000 -0.00017 -0.00017 3.14142 D71 3.14159 0.00085 0.00000 0.00043 0.00042 -3.14117 D72 -0.00000 -0.00008 0.00000 -0.00004 -0.00004 -0.00004 D73 0.00000 0.00031 0.00000 0.00015 0.00016 0.00016 D74 3.14159 -0.00061 0.00000 -0.00031 -0.00031 3.14128 D75 0.00000 0.00027 0.00000 0.00013 0.00013 0.00013 D76 3.14159 0.00014 0.00000 0.00007 0.00007 -3.14152 D77 3.14159 0.00024 0.00000 0.00012 0.00012 -3.14147 D78 -0.00000 0.00011 0.00000 0.00006 0.00006 0.00006 D79 0.00000 -0.00011 0.00000 -0.00005 -0.00005 -0.00005 D80 3.14159 -0.00007 0.00000 -0.00003 -0.00003 3.14156 D81 3.14159 0.00002 0.00000 0.00001 0.00001 -3.14158 D82 -0.00000 0.00006 0.00000 0.00003 0.00003 0.00003 D83 -0.00000 0.00005 0.00000 0.00003 0.00003 0.00003 D84 -3.14159 0.00022 0.00000 0.00011 0.00011 -3.14148 D85 -3.14159 0.00001 0.00000 0.00000 0.00000 -3.14159 D86 0.00000 0.00018 0.00000 0.00009 0.00009 0.00009 D87 0.00000 -0.00015 0.00000 -0.00008 -0.00008 -0.00008 D88 3.14159 0.00077 0.00000 0.00039 0.00039 -3.14121 D89 3.14159 -0.00033 0.00000 -0.00016 -0.00016 3.14143 D90 -0.00000 0.00060 0.00000 0.00030 0.00030 0.00030 Item Value Threshold Converged? Maximum Force 0.376910 0.000450 NO RMS Force 0.061351 0.000300 NO Maximum Displacement 1.252138 0.001800 NO RMS Displacement 0.319859 0.001200 NO Predicted change in Energy=-2.700025D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.190908 -0.031602 0.146156 2 6 0 -0.052430 -0.003442 1.996053 3 6 0 1.278725 -0.020113 2.504729 4 6 0 1.533054 -0.003540 3.900646 5 6 0 0.454307 0.027392 4.816262 6 6 0 -0.874909 0.039440 4.328664 7 6 0 -1.127319 0.023699 2.929970 8 1 0 -2.144671 0.024331 2.594802 9 1 0 -1.708916 0.058897 5.029509 10 1 0 0.645454 0.039251 5.888830 11 1 0 2.558871 -0.015142 4.267391 12 1 0 2.116568 -0.044341 1.808837 13 6 0 -1.880555 0.036453 -0.615909 14 6 0 -3.104226 0.312270 0.058972 15 6 0 -4.335738 0.336645 -0.650203 16 6 0 -4.363812 0.087536 -2.043764 17 6 0 -3.155238 -0.183150 -2.728952 18 6 0 -1.926753 -0.206043 -2.019219 19 1 0 -1.002685 -0.415774 -2.556458 20 1 0 -3.167956 -0.373600 -3.801566 21 1 0 -5.308851 0.107042 -2.585603 22 1 0 -5.262764 0.550608 -0.119177 23 1 0 -3.116101 0.515969 1.111268 24 6 0 0.689037 1.443566 -0.486360 25 6 0 1.170550 2.431049 0.415485 26 6 0 1.853217 3.573710 -0.079651 27 6 0 2.055032 3.730450 -1.476272 28 6 0 1.574253 2.744456 -2.378238 29 6 0 0.891751 1.601891 -1.883966 30 1 0 0.523742 0.846091 -2.576651 31 1 0 1.729213 2.864691 -3.449915 32 1 0 2.578734 4.607108 -1.856037 33 1 0 2.222045 4.330134 0.612318 34 1 0 1.016144 2.311788 1.487006 35 8 0 0.488983 -1.306769 -0.324790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855286 0.000000 3 C 2.778996 1.425132 0.000000 4 C 4.131468 2.478151 1.418994 0.000000 5 C 4.714835 2.865538 2.454609 1.415276 0.000000 6 C 4.238665 2.473740 2.822840 2.446086 1.415878 7 C 2.937608 1.424193 2.443726 2.832056 2.461636 8 H 3.133079 2.176407 3.424869 3.902778 3.419003 9 H 5.114652 3.456832 3.912385 3.433454 2.173937 10 H 5.803690 3.955069 3.443355 2.177737 1.089532 11 H 4.954405 3.460925 2.178480 1.089466 2.175375 12 H 2.844137 2.177446 1.089419 2.172054 3.436984 13 C 1.854799 3.188413 4.441016 5.661590 5.912710 14 C 2.934837 3.628418 5.030155 6.030138 5.947782 15 C 4.236674 5.046291 6.450043 7.434290 7.274778 16 C 4.714135 5.909011 7.248351 8.373610 8.383188 17 C 4.132368 5.655562 6.861342 8.121817 8.366803 18 C 2.780726 4.435826 5.547591 6.859744 7.242081 19 H 2.847928 4.668871 5.565697 6.949396 7.528361 20 H 4.956237 6.592110 7.724459 9.031086 9.356737 21 H 5.803022 6.973790 8.326091 9.428432 9.381254 22 H 5.112053 5.650554 7.071186 7.915125 7.570813 23 H 3.128582 3.230900 4.641510 5.446574 5.168511 24 C 1.830437 2.967486 3.381818 4.695987 5.493490 25 C 2.826793 3.149701 3.222551 4.266729 5.065314 26 C 4.150629 4.553686 4.463701 5.361156 6.205102 27 C 4.672211 5.517280 5.524287 6.567069 7.474687 28 C 4.146669 5.415853 5.619034 6.854018 7.771586 29 C 2.821675 4.303850 4.694815 6.037418 6.896627 30 H 2.948686 4.686502 5.209676 6.610292 7.438430 31 H 5.000711 6.407730 6.631954 7.892780 8.832063 32 H 5.761713 6.558871 6.489798 7.449223 8.366992 33 H 5.006435 5.086043 4.836912 5.483479 6.269899 34 H 2.957420 2.600244 2.557825 3.384316 4.076526 35 O 1.519899 2.716266 3.207078 4.543435 5.311459 6 7 8 9 10 6 C 0.000000 7 C 1.421374 0.000000 8 H 2.149140 1.071141 0.000000 9 H 1.089555 2.178889 2.473636 0.000000 10 H 2.178445 3.449321 4.316902 2.506368 0.000000 11 H 3.434760 3.921504 4.992236 4.335933 2.508622 12 H 3.912223 3.432837 4.333661 5.001771 4.337915 13 C 5.045804 3.625022 3.221579 5.648071 6.977991 14 C 4.824371 3.497722 2.726552 5.168880 6.936993 15 C 6.070814 4.817626 3.927896 6.263901 8.225549 16 C 7.265163 5.934390 5.142458 7.555162 9.381957 17 C 7.420202 6.014868 5.422790 7.895830 9.421299 18 C 6.439120 5.018600 4.624906 7.057068 8.319475 19 H 6.901337 5.505412 5.294649 7.633542 8.616629 20 H 8.457500 7.045255 6.489914 8.961235 10.421915 21 H 8.214104 6.921972 6.070871 8.423288 10.357334 22 H 6.268800 5.164962 4.167152 6.275395 8.441841 23 H 3.949894 2.739573 1.840179 4.188281 6.099316 24 C 5.253756 4.121465 4.420146 6.171895 6.528172 25 C 5.021620 4.171111 4.640302 5.933603 5.996159 26 C 6.274311 5.526662 5.977784 7.151659 7.040870 27 C 7.476991 6.578931 6.924339 8.364974 8.358025 28 C 7.635316 6.548136 6.779425 8.536167 8.747869 29 C 6.645233 5.453560 5.636304 7.545889 7.932141 30 H 7.091564 5.807340 5.877044 7.966059 8.504714 31 H 8.675817 7.545459 7.720961 9.570467 9.816812 32 H 8.428628 7.592650 7.944959 9.299511 9.197057 33 H 6.466251 5.927490 6.445028 7.294347 6.981324 34 H 4.100569 3.451366 4.055912 5.005077 4.967684 35 O 5.032605 3.869888 4.151142 5.946790 6.359663 11 12 13 14 15 11 H 0.000000 12 H 2.498194 0.000000 13 C 6.599832 4.675779 0.000000 14 C 7.063190 5.517779 1.424398 0.000000 15 C 8.475972 6.915509 2.473704 1.421318 0.000000 16 C 9.368284 7.540242 2.864951 2.461415 1.415930 17 C 9.034825 6.957207 2.477497 2.832060 2.446419 18 C 7.725201 5.570333 1.424857 2.444171 2.823459 19 H 7.707794 5.378057 2.177360 3.433220 3.912695 20 H 9.901166 7.714351 3.460340 3.921510 3.435004 21 H 10.434534 8.629650 3.954477 3.449097 2.178403 22 H 8.985545 7.650212 3.456940 2.178951 1.089562 23 H 6.515251 5.308613 2.177073 1.071895 2.149988 24 C 5.312461 3.085391 2.932500 3.995756 5.147862 25 C 4.769534 2.993983 4.013366 4.784353 5.986771 26 C 5.681072 4.089748 5.171153 5.935693 7.007659 27 C 6.875534 5.004475 5.465774 6.376431 7.283010 28 C 7.262866 5.059949 4.730199 5.808932 6.611479 29 C 6.575201 4.224577 3.426989 4.626659 5.518121 30 H 7.191966 4.749996 3.206348 4.515931 5.252169 31 H 8.278803 6.022207 5.390821 6.495328 7.142341 32 H 7.672154 5.939771 6.504927 7.376241 8.215888 33 H 5.688095 4.536387 6.064286 6.694669 7.781159 34 H 3.940196 2.620277 4.241494 4.797375 6.091920 35 O 5.200082 2.965657 2.739289 3.959761 5.107311 16 17 18 19 20 16 C 0.000000 17 C 1.415416 0.000000 18 C 2.454800 1.418950 0.000000 19 H 3.437055 2.171947 1.089273 0.000000 20 H 2.175451 1.089465 2.178398 2.498093 0.000000 21 H 1.089527 2.177799 3.443457 4.337886 2.508589 22 H 2.174071 3.433801 3.913010 5.002250 4.336170 23 H 3.419731 3.903535 3.425755 4.334384 4.992991 24 C 5.458536 4.738552 3.451555 3.256436 5.400841 25 C 6.493776 5.952643 4.740815 4.654009 6.668748 26 C 7.393416 6.798339 5.686531 5.496066 7.392299 27 C 7.402326 6.635690 5.625423 5.263802 7.037742 28 C 6.513963 5.573326 4.592536 4.081596 5.851212 29 C 5.471723 4.503165 3.351252 2.848176 4.905199 30 H 4.974692 3.823275 2.724453 1.980579 4.076358 31 H 6.842135 5.802326 4.984214 4.361535 5.881535 32 H 8.286177 7.522432 6.594882 6.208583 7.849648 33 H 8.272117 7.774894 6.686884 6.554667 8.405926 34 H 6.808639 6.434240 5.224341 5.278718 7.258581 35 O 5.333720 4.508088 3.149360 2.828301 5.131469 21 22 23 24 25 21 H 0.000000 22 H 2.506418 0.000000 23 H 4.317664 2.474542 0.000000 24 C 6.493673 6.029605 4.229885 0.000000 25 C 7.509339 6.723797 4.746264 1.421373 0.000000 26 C 8.342230 7.731617 5.955014 2.461350 1.420165 27 C 8.281695 8.093407 6.615804 2.841779 2.459572 28 C 7.374013 7.527358 6.256375 2.460717 2.840086 29 C 6.416723 6.488277 5.119915 1.421079 2.460225 30 H 5.879236 6.293659 5.192127 2.180279 3.447220 31 H 7.608286 8.083102 7.056767 3.447351 3.929563 32 H 9.110261 8.997831 7.614031 3.931281 3.446452 33 H 9.207366 8.416785 6.579712 3.448113 2.179658 34 H 7.839172 6.716120 4.521238 2.180592 1.089138 35 O 6.381615 6.047703 4.287338 2.762330 3.870894 26 27 28 29 30 26 C 0.000000 27 C 1.419805 0.000000 28 C 2.459469 1.420168 0.000000 29 C 2.840429 2.459715 1.419706 0.000000 30 H 3.929684 3.446042 2.178699 1.089255 0.000000 31 H 3.446268 2.179670 1.089477 2.179037 2.508086 32 H 2.179411 1.089502 2.179713 3.446450 4.345978 33 H 1.089510 2.179385 3.446365 3.929939 5.019194 34 H 2.178889 3.445709 3.929224 3.447156 4.347877 35 O 5.073490 5.399259 4.669784 3.324689 3.115589 31 32 33 34 35 31 H 0.000000 32 H 2.509611 0.000000 33 H 4.346509 2.509326 0.000000 34 H 5.018701 4.345817 2.508585 0.000000 35 O 5.357766 6.456448 5.971293 4.080987 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.006882 -0.139693 0.762688 2 6 0 -1.645671 -0.828467 0.276124 3 6 0 -2.771729 -0.095098 0.750639 4 6 0 -4.096575 -0.508907 0.455529 5 6 0 -4.318631 -1.671048 -0.321082 6 6 0 -3.211630 -2.414653 -0.796805 7 6 0 -1.885401 -1.997802 -0.500735 8 1 0 -1.070695 -2.588074 -0.868398 9 1 0 -3.377325 -3.312462 -1.391458 10 1 0 -5.334380 -1.992561 -0.549036 11 1 0 -4.942750 0.067886 0.827325 12 1 0 -2.612297 0.800777 1.349656 13 6 0 1.536051 -0.994836 0.153873 14 6 0 1.596965 -2.025973 -0.826921 15 6 0 2.842686 -2.595946 -1.205672 16 6 0 4.046142 -2.144045 -0.612093 17 6 0 4.001917 -1.116604 0.360436 18 6 0 2.757303 -0.548270 0.736402 19 1 0 2.734873 0.241624 1.486122 20 1 0 4.923602 -0.761654 0.820264 21 1 0 5.000068 -2.582032 -0.904090 22 1 0 2.871996 -3.383012 -1.958543 23 1 0 0.705521 -2.382788 -1.303337 24 6 0 0.102480 1.562741 0.097045 25 6 0 -0.910220 2.048492 -0.774037 26 6 0 -0.832287 3.370220 -1.287684 27 6 0 0.257709 4.207354 -0.931369 28 6 0 1.270144 3.722985 -0.061174 29 6 0 1.192864 2.401805 0.452711 30 1 0 1.969766 2.031461 1.120353 31 1 0 2.106484 4.365401 0.212316 32 1 0 0.317432 5.221314 -1.325492 33 1 0 -1.608997 3.741801 -1.955277 34 1 0 -1.746707 1.407067 -1.048055 35 8 0 0.045933 -0.126379 2.282026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3656727 0.2830739 0.1859269 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1547.8821976162 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 5.54D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996496 -0.010754 0.008215 -0.082534 Ang= -9.60 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.51886191 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0089 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 0.015027971 -0.033988055 -0.010498313 2 6 -0.008191589 0.011877381 0.015395860 3 6 -0.007180243 -0.001470458 0.011789509 4 6 -0.016958287 -0.000504515 -0.009423907 5 6 -0.004833605 -0.000128183 -0.017048083 6 6 0.013432391 -0.001672596 -0.012398809 7 6 0.025205256 0.000236452 0.011227910 8 1 -0.006923755 -0.000849179 -0.001748813 9 1 0.001260734 -0.000186164 -0.002154765 10 1 -0.000556322 0.000145293 -0.002295069 11 1 -0.002012079 -0.000144902 -0.001745886 12 1 -0.001991188 -0.000776933 0.002025913 13 6 -0.017975640 0.007980640 0.002591358 14 6 -0.002650878 -0.003472645 -0.027696938 15 6 0.015902142 -0.003945192 -0.008087842 16 6 0.014554711 0.000178424 0.010203610 17 6 0.003560585 0.003087168 0.019209511 18 6 -0.014072025 0.001054671 0.003170463 19 1 -0.005077593 -0.003107942 0.002007629 20 1 0.000940009 0.000310703 0.002433841 21 1 0.001968098 -0.000047778 0.001296397 22 1 0.002324254 -0.000629476 -0.000426972 23 1 -0.000516675 0.002837462 0.006316961 24 6 0.001690127 0.017664504 0.005228154 25 6 0.004746938 0.009167322 -0.019523743 26 6 -0.005514329 -0.013028237 -0.013205097 27 6 -0.009085639 -0.014954934 0.008252142 28 6 -0.003507629 -0.004343273 0.019465249 29 6 0.009251711 0.015863476 0.006686954 30 1 0.003696705 0.004095690 0.002207114 31 1 -0.000416409 -0.000651919 0.002291608 32 1 -0.001171485 -0.001800410 0.000729237 33 1 -0.000771412 -0.001650065 -0.001325581 34 1 0.000517165 0.002129896 -0.004293217 35 8 -0.004672016 0.010723774 -0.000656384 ------------------------------------------------------------------- Cartesian Forces: Max 0.033988055 RMS 0.009317869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023998653 RMS 0.006876395 Search for a local minimum. Step number 2 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.79D-02 DEPred=-2.70D-01 R= 2.88D-01 Trust test= 2.88D-01 RLast= 3.37D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.00767 0.00793 0.01353 0.01358 Eigenvalues --- 0.01365 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01780 Eigenvalues --- 0.06155 0.09035 0.09938 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16059 0.20529 0.21334 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22018 0.23468 0.23478 0.23597 0.23887 Eigenvalues --- 0.23889 0.24046 0.24998 0.24999 0.34282 Eigenvalues --- 0.34804 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38304 Eigenvalues --- 0.38311 0.38377 0.38407 0.38566 0.38634 Eigenvalues --- 0.41084 0.41786 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.69956 2.53188 RFO step: Lambda=-2.50106609D-02 EMin= 7.67298509D-03 Quartic linear search produced a step of -0.07844. Iteration 1 RMS(Cart)= 0.11742353 RMS(Int)= 0.00317198 Iteration 2 RMS(Cart)= 0.00582309 RMS(Int)= 0.00040813 Iteration 3 RMS(Cart)= 0.00001333 RMS(Int)= 0.00040807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50598 -0.00691 -0.00375 -0.01431 -0.01806 3.48792 R2 3.50506 -0.00342 -0.00368 -0.00232 -0.00599 3.49907 R3 3.45903 0.00755 -0.00006 0.02650 0.02644 3.48547 R4 2.87219 -0.01088 0.00024 -0.01474 -0.01450 2.85769 R5 2.69311 -0.01718 -0.00009 -0.03527 -0.03533 2.65778 R6 2.69133 -0.01935 0.00005 -0.04035 -0.04027 2.65106 R7 2.68151 -0.02346 0.00082 -0.05145 -0.05063 2.63088 R8 2.05870 -0.00281 0.00009 -0.00720 -0.00712 2.05159 R9 2.67448 -0.01752 0.00137 -0.04111 -0.03977 2.63471 R10 2.05879 -0.00248 0.00008 -0.00637 -0.00629 2.05250 R11 2.67562 -0.02005 0.00128 -0.04617 -0.04493 2.63070 R12 2.05892 -0.00236 0.00007 -0.00603 -0.00596 2.05295 R13 2.68601 -0.02263 0.00046 -0.04873 -0.04827 2.63774 R14 2.05896 -0.00235 0.00007 -0.00602 -0.00595 2.05301 R15 2.02416 0.00712 0.00280 0.00872 0.01151 2.03567 R16 2.69172 -0.01866 0.00002 -0.03878 -0.03876 2.65296 R17 2.69259 -0.01729 -0.00005 -0.03562 -0.03565 2.65695 R18 2.68590 -0.02269 0.00047 -0.04884 -0.04840 2.63750 R19 2.02559 0.00675 0.00268 0.00814 0.01082 2.03641 R20 2.67572 -0.02076 0.00127 -0.04761 -0.04638 2.62934 R21 2.05897 -0.00231 0.00006 -0.00591 -0.00584 2.05313 R22 2.67475 -0.01817 0.00135 -0.04242 -0.04107 2.63368 R23 2.05891 -0.00235 0.00007 -0.00603 -0.00596 2.05295 R24 2.68143 -0.02363 0.00082 -0.05184 -0.05099 2.63044 R25 2.05879 -0.00246 0.00008 -0.00633 -0.00625 2.05254 R26 2.05843 -0.00470 0.00011 -0.01194 -0.01183 2.04659 R27 2.68601 -0.01449 0.00046 -0.03120 -0.03074 2.65527 R28 2.68545 -0.01536 0.00051 -0.03324 -0.03272 2.65273 R29 2.68372 -0.02122 0.00064 -0.04619 -0.04556 2.63816 R30 2.05817 -0.00453 0.00013 -0.01159 -0.01146 2.04671 R31 2.68304 -0.02400 0.00070 -0.05266 -0.05197 2.63107 R32 2.05887 -0.00225 0.00007 -0.00578 -0.00571 2.05317 R33 2.68373 -0.02195 0.00064 -0.04831 -0.04767 2.63606 R34 2.05886 -0.00227 0.00007 -0.00583 -0.00575 2.05311 R35 2.68286 -0.02358 0.00071 -0.05154 -0.05082 2.63204 R36 2.05881 -0.00239 0.00008 -0.00613 -0.00606 2.05276 R37 2.05839 -0.00549 0.00011 -0.01391 -0.01380 2.04459 A1 2.06815 -0.01283 -0.01236 -0.05523 -0.06876 1.99940 A2 1.87176 -0.00322 0.00305 -0.04031 -0.03958 1.83217 A3 1.86325 0.00612 0.00372 0.03233 0.03731 1.90056 A4 1.84043 0.00533 0.00551 -0.00957 -0.00756 1.83287 A5 1.88701 0.00354 0.00185 0.03160 0.03390 1.92092 A6 1.93267 0.00137 -0.00173 0.04651 0.04503 1.97770 A7 2.01024 -0.00361 0.00660 -0.03022 -0.02396 1.98628 A8 2.21155 0.00211 -0.00919 0.03146 0.02187 2.23342 A9 2.06137 0.00149 0.00259 -0.00153 0.00088 2.06225 A10 2.11578 -0.00193 -0.00168 -0.00243 -0.00405 2.11173 A11 2.08360 0.00126 0.00085 0.00268 0.00345 2.08704 A12 2.08381 0.00067 0.00083 -0.00022 0.00054 2.08434 A13 2.09448 0.00055 -0.00001 0.00238 0.00239 2.09687 A14 2.09415 -0.00127 0.00002 -0.00619 -0.00618 2.08797 A15 2.09455 0.00072 -0.00001 0.00381 0.00378 2.09833 A16 2.08628 0.00061 0.00064 0.00055 0.00116 2.08744 A17 2.09832 -0.00015 -0.00031 0.00046 0.00015 2.09847 A18 2.09859 -0.00046 -0.00033 -0.00102 -0.00135 2.09724 A19 2.10076 -0.00029 -0.00050 -0.00010 -0.00058 2.10018 A20 2.09121 0.00101 0.00025 0.00434 0.00458 2.09579 A21 2.09121 -0.00072 0.00025 -0.00425 -0.00401 2.08721 A22 2.10769 -0.00043 -0.00104 0.00109 0.00011 2.10781 A23 2.10791 0.00071 -0.00106 0.00475 0.00363 2.11154 A24 2.06755 -0.00029 0.00211 -0.00596 -0.00392 2.06363 A25 2.20809 0.00002 -0.00892 0.02392 0.01477 2.22286 A26 2.01301 0.00032 0.00638 -0.01629 -0.01012 2.00289 A27 2.06206 -0.00033 0.00254 -0.00739 -0.00495 2.05711 A28 2.10746 0.00069 -0.00102 0.00523 0.00422 2.11168 A29 2.10767 0.00029 -0.00104 0.00334 0.00228 2.10995 A30 2.06801 -0.00099 0.00207 -0.00864 -0.00659 2.06142 A31 2.10045 -0.00039 -0.00048 -0.00063 -0.00112 2.09933 A32 2.09139 -0.00059 0.00024 -0.00360 -0.00335 2.08803 A33 2.09134 0.00098 0.00024 0.00423 0.00448 2.09582 A34 2.08651 0.00018 0.00062 -0.00119 -0.00057 2.08594 A35 2.09845 -0.00024 -0.00032 -0.00010 -0.00044 2.09801 A36 2.09822 0.00005 -0.00030 0.00131 0.00099 2.09921 A37 2.09463 0.00098 -0.00002 0.00380 0.00383 2.09846 A38 2.09447 0.00046 -0.00001 0.00284 0.00278 2.09725 A39 2.09408 -0.00144 0.00002 -0.00663 -0.00667 2.08742 A40 2.11524 -0.00113 -0.00164 0.00029 -0.00145 2.11379 A41 2.08405 0.00178 0.00081 0.00587 0.00640 2.09045 A42 2.08389 -0.00065 0.00082 -0.00626 -0.00570 2.07820 A43 2.09844 0.00762 -0.00032 0.02585 0.02549 2.12393 A44 2.09233 0.00004 0.00016 -0.00085 -0.00072 2.09161 A45 2.09241 -0.00766 0.00016 -0.02500 -0.02484 2.06757 A46 2.09511 0.00309 -0.00006 0.01240 0.01234 2.10745 A47 2.09454 -0.00013 -0.00001 0.00095 0.00094 2.09548 A48 2.09354 -0.00297 0.00007 -0.01335 -0.01328 2.08026 A49 2.09452 0.00063 -0.00001 0.00133 0.00131 2.09583 A50 2.09429 -0.00045 0.00001 -0.00134 -0.00132 2.09297 A51 2.09438 -0.00018 0.00000 0.00000 0.00001 2.09439 A52 2.09437 -0.00055 0.00000 -0.00428 -0.00427 2.09009 A53 2.09443 0.00034 -0.00000 0.00244 0.00243 2.09686 A54 2.09439 0.00022 0.00000 0.00184 0.00184 2.09623 A55 2.09483 0.00157 -0.00003 0.00436 0.00435 2.09918 A56 2.09435 -0.00039 0.00000 -0.00020 -0.00021 2.09414 A57 2.09400 -0.00118 0.00003 -0.00416 -0.00414 2.08985 A58 2.09513 0.00292 -0.00006 0.01119 0.01111 2.10624 A59 2.09430 0.00039 0.00001 0.00367 0.00359 2.09789 A60 2.09375 -0.00332 0.00005 -0.01487 -0.01490 2.07885 D1 -3.11164 -0.00023 -0.00235 -0.02075 -0.02434 -3.13598 D2 0.03756 0.00198 -0.00295 0.02726 0.02306 0.06062 D3 -1.03349 -0.00421 -0.00108 -0.10160 -0.10145 -1.13494 D4 2.11571 -0.00200 -0.00167 -0.05359 -0.05405 2.06166 D5 1.03862 -0.00109 0.00067 -0.05127 -0.05056 0.98806 D6 -2.09536 0.00112 0.00008 -0.00327 -0.00317 -2.09852 D7 0.17835 0.00036 -0.00129 0.04532 0.04470 0.22305 D8 -2.97152 0.00162 -0.00064 0.08096 0.08109 -2.89043 D9 -1.91602 0.00847 -0.00129 0.14026 0.13843 -1.77758 D10 1.21729 0.00973 -0.00064 0.17590 0.17483 1.39212 D11 2.29926 0.00235 -0.00337 0.07568 0.07201 2.37127 D12 -0.85061 0.00362 -0.00272 0.11132 0.10841 -0.74221 D13 -0.13428 0.00453 0.00509 -0.01803 -0.01302 -0.14730 D14 3.00704 0.00397 0.00511 -0.03118 -0.02633 2.98071 D15 2.08511 -0.00953 -0.00471 -0.11338 -0.11806 1.96705 D16 -1.05675 -0.01009 -0.00469 -0.12653 -0.13138 -1.18813 D17 -2.16097 -0.00166 -0.00022 -0.05821 -0.05810 -2.21907 D18 0.98035 -0.00222 -0.00020 -0.07136 -0.07141 0.90894 D19 -3.14007 0.00157 -0.00012 0.03510 0.03441 -3.10566 D20 0.00334 0.00092 -0.00026 0.02038 0.01963 0.02297 D21 -0.00539 -0.00044 0.00042 -0.00836 -0.00785 -0.01325 D22 3.13801 -0.00109 0.00028 -0.02308 -0.02264 3.11538 D23 3.13841 -0.00199 0.00025 -0.04350 -0.04377 3.09465 D24 0.00594 -0.00108 -0.00047 -0.02935 -0.03020 -0.02426 D25 0.00463 0.00030 -0.00036 0.00585 0.00551 0.01014 D26 -3.12785 0.00121 -0.00108 0.02001 0.01907 -3.10877 D27 0.00227 0.00015 -0.00018 0.00269 0.00240 0.00466 D28 -3.13987 -0.00011 -0.00014 -0.00269 -0.00283 3.14049 D29 -3.14114 0.00080 -0.00004 0.01741 0.01716 -3.12398 D30 -0.00009 0.00054 0.00001 0.01203 0.01194 0.01185 D31 0.00174 0.00029 -0.00014 0.00566 0.00556 0.00729 D32 3.14059 -0.00008 0.00008 -0.00132 -0.00120 3.13939 D33 -3.13932 0.00054 -0.00018 0.01105 0.01082 -3.12850 D34 -0.00046 0.00017 0.00004 0.00407 0.00406 0.00360 D35 -0.00248 -0.00042 0.00019 -0.00815 -0.00789 -0.01037 D36 3.13700 -0.00053 0.00036 -0.00946 -0.00913 3.12787 D37 -3.14133 -0.00006 -0.00002 -0.00117 -0.00114 3.14071 D38 -0.00186 -0.00016 0.00015 -0.00248 -0.00238 -0.00423 D39 -0.00077 0.00013 0.00006 0.00232 0.00230 0.00153 D40 3.13192 -0.00075 0.00076 -0.01146 -0.01086 3.12105 D41 -3.14024 0.00023 -0.00011 0.00362 0.00352 -3.13672 D42 -0.00756 -0.00065 0.00059 -0.01016 -0.00964 -0.01721 D43 3.13907 0.00081 0.00020 0.02083 0.02128 -3.12284 D44 0.00840 0.00147 -0.00066 0.02911 0.02864 0.03703 D45 0.00596 -0.00049 -0.00047 -0.01567 -0.01609 -0.01013 D46 -3.12471 0.00017 -0.00132 -0.00739 -0.00873 -3.13344 D47 -3.14085 -0.00065 -0.00006 -0.01627 -0.01603 3.12631 D48 0.00401 0.00125 -0.00031 0.02252 0.02258 0.02659 D49 -0.00680 0.00051 0.00053 0.01638 0.01680 0.01000 D50 3.13805 0.00240 0.00028 0.05517 0.05540 -3.08973 D51 -0.00123 0.00011 0.00010 0.00381 0.00395 0.00271 D52 -3.14014 0.00014 -0.00011 0.00261 0.00249 -3.13765 D53 3.12968 -0.00053 0.00093 -0.00421 -0.00316 3.12652 D54 -0.00922 -0.00050 0.00072 -0.00541 -0.00462 -0.01384 D55 -0.00284 0.00027 0.00022 0.00779 0.00798 0.00514 D56 -3.14121 -0.00013 -0.00003 -0.00321 -0.00326 3.13872 D57 3.13606 0.00024 0.00043 0.00898 0.00943 -3.13769 D58 -0.00230 -0.00016 0.00018 -0.00203 -0.00181 -0.00411 D59 0.00203 -0.00026 -0.00016 -0.00715 -0.00731 -0.00528 D60 -3.13914 -0.00077 -0.00019 -0.01866 -0.01882 3.12522 D61 3.14040 0.00014 0.00009 0.00385 0.00393 -3.13886 D62 -0.00078 -0.00037 0.00006 -0.00766 -0.00757 -0.00835 D63 0.00288 -0.00013 -0.00023 -0.00510 -0.00530 -0.00242 D64 3.14121 -0.00202 0.00003 -0.04387 -0.04362 3.09759 D65 -3.13914 0.00038 -0.00019 0.00641 0.00615 -3.13299 D66 -0.00080 -0.00151 0.00006 -0.03236 -0.03217 -0.03297 D67 3.14114 -0.00069 0.00004 -0.01522 -0.01525 3.12589 D68 -0.00044 -0.00087 0.00003 -0.01926 -0.01925 -0.01969 D69 -0.00018 -0.00013 0.00001 -0.00207 -0.00211 -0.00230 D70 3.14142 -0.00031 0.00001 -0.00611 -0.00612 3.13530 D71 -3.14117 0.00075 -0.00003 0.01667 0.01650 -3.12467 D72 -0.00004 -0.00023 0.00000 -0.00427 -0.00451 -0.00455 D73 0.00016 0.00020 -0.00001 0.00358 0.00362 0.00378 D74 3.14128 -0.00079 0.00002 -0.01737 -0.01739 3.12390 D75 0.00013 0.00006 -0.00001 0.00094 0.00097 0.00110 D76 -3.14152 -0.00001 -0.00001 -0.00036 -0.00032 3.14134 D77 -3.14147 0.00024 -0.00001 0.00498 0.00494 -3.13653 D78 0.00006 0.00018 -0.00000 0.00368 0.00365 0.00371 D79 -0.00005 -0.00006 0.00000 -0.00130 -0.00126 -0.00132 D80 3.14156 0.00002 0.00000 0.00046 0.00045 -3.14117 D81 -3.14158 0.00001 -0.00000 -0.00000 0.00003 -3.14155 D82 0.00003 0.00008 -0.00000 0.00176 0.00174 0.00177 D83 0.00003 0.00013 -0.00000 0.00281 0.00277 0.00280 D84 -3.14148 0.00028 -0.00001 0.00624 0.00615 -3.13533 D85 -3.14159 0.00005 -0.00000 0.00105 0.00106 -3.14053 D86 0.00009 0.00021 -0.00001 0.00447 0.00443 0.00452 D87 -0.00008 -0.00020 0.00001 -0.00395 -0.00400 -0.00407 D88 -3.14121 0.00079 -0.00003 0.01698 0.01678 -3.12443 D89 3.14143 -0.00035 0.00001 -0.00738 -0.00737 3.13406 D90 0.00030 0.00063 -0.00002 0.01355 0.01341 0.01371 Item Value Threshold Converged? Maximum Force 0.023999 0.000450 NO RMS Force 0.006876 0.000300 NO Maximum Displacement 0.470776 0.001800 NO RMS Displacement 0.118282 0.001200 NO Predicted change in Energy=-1.583052D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.141465 -0.065047 0.085989 2 6 0 -0.057683 0.008695 1.928341 3 6 0 1.249923 -0.067323 2.440645 4 6 0 1.483209 -0.068270 3.813161 5 6 0 0.413866 0.001171 4.705102 6 6 0 -0.887620 0.062563 4.214874 7 6 0 -1.123153 0.067301 2.839065 8 1 0 -2.144186 0.096159 2.496883 9 1 0 -1.727289 0.103990 4.902996 10 1 0 0.594073 -0.001533 5.776424 11 1 0 2.502035 -0.128814 4.184665 12 1 0 2.090119 -0.138413 1.756790 13 6 0 -1.853338 0.042801 -0.611426 14 6 0 -3.026497 0.414979 0.063913 15 6 0 -4.258884 0.429598 -0.591068 16 6 0 -4.344893 0.069827 -1.932385 17 6 0 -3.191964 -0.311477 -2.616281 18 6 0 -1.962505 -0.326130 -1.963755 19 1 0 -1.085456 -0.664899 -2.501281 20 1 0 -3.249340 -0.608980 -3.659326 21 1 0 -5.305188 0.079074 -2.440278 22 1 0 -5.152406 0.724873 -0.048066 23 1 0 -2.997996 0.713691 1.098916 24 6 0 0.707197 1.467362 -0.491432 25 6 0 1.095074 2.478412 0.403918 26 6 0 1.753066 3.622002 -0.052391 27 6 0 2.031647 3.772671 -1.408190 28 6 0 1.652290 2.776323 -2.307768 29 6 0 0.994149 1.635262 -1.855255 30 1 0 0.722807 0.866988 -2.567118 31 1 0 1.872941 2.887303 -3.365588 32 1 0 2.544020 4.662078 -1.764309 33 1 0 2.046704 4.395557 0.651774 34 1 0 0.881406 2.378299 1.460977 35 8 0 0.531188 -1.335145 -0.384347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845730 0.000000 3 C 2.735026 1.406438 0.000000 4 C 4.065881 2.435737 1.392201 0.000000 5 C 4.652847 2.816526 2.414839 1.394229 0.000000 6 C 4.197705 2.433091 2.780980 2.408177 1.392105 7 C 2.925859 1.402882 2.410052 2.785743 2.418449 8 H 3.138357 2.164344 3.398509 3.862333 3.380663 9 H 5.074147 3.412513 3.867339 3.394806 2.152738 10 H 5.738127 3.902901 3.400278 2.156251 1.086376 11 H 4.877633 3.414976 2.147829 1.086134 2.155968 12 H 2.788714 2.159658 1.085652 2.145209 3.394385 13 C 1.851628 3.110620 4.354020 5.542730 5.779915 14 C 2.924777 3.529166 4.916221 5.884542 5.792061 15 C 4.201930 4.916774 6.307548 7.253739 7.075843 16 C 4.664850 5.769671 7.102405 8.185177 8.167419 17 C 4.082711 5.529902 6.735166 7.953245 8.167154 18 C 2.754233 4.346133 5.457601 6.731433 7.087166 19 H 2.818671 4.596912 5.498520 6.842966 7.390776 20 H 4.897155 6.464535 7.599105 8.861571 9.151776 21 H 5.750376 6.828330 8.174002 9.230901 9.152601 22 H 5.074591 5.511379 6.914555 7.718130 7.355252 23 H 3.129253 3.135348 4.522724 5.297149 5.015283 24 C 1.844429 2.927123 3.353637 4.635717 5.407376 25 C 2.845925 3.122854 3.263894 4.273076 5.010085 26 C 4.147617 4.500899 4.481015 5.351020 6.126794 27 C 4.656508 5.446582 5.492739 6.505084 7.363000 28 C 4.125652 5.341197 5.549382 6.751745 7.643003 29 C 2.819415 4.250608 4.628064 5.939035 6.785666 30 H 2.941876 4.642734 5.121375 6.493141 7.330093 31 H 4.968660 6.327667 6.544487 7.773142 8.694521 32 H 5.742921 6.485251 6.459377 7.389836 8.253174 33 H 5.000518 5.030172 4.873625 5.498877 6.197278 34 H 2.984426 2.591397 2.660192 3.446829 4.048910 35 O 1.512226 2.738832 3.178762 4.486690 5.263268 6 7 8 9 10 6 C 0.000000 7 C 1.395834 0.000000 8 H 2.128752 1.077232 0.000000 9 H 1.086404 2.150847 2.441976 0.000000 10 H 2.153592 3.403187 4.273523 2.482485 0.000000 11 H 3.395187 3.871833 4.948393 4.296205 2.488015 12 H 3.866458 3.396874 4.304893 4.952775 4.291194 13 C 4.922010 3.526990 3.122343 5.516203 6.840790 14 C 4.682892 3.383055 2.607577 5.020098 6.776045 15 C 5.881940 4.661532 3.757468 6.058031 8.017607 16 C 7.052772 5.757286 4.945929 7.319526 9.155556 17 C 7.219044 5.846729 5.235308 7.671859 9.212363 18 C 6.283465 4.891460 4.484264 6.884229 8.157930 19 H 6.758335 5.390439 5.165439 7.471711 8.472383 20 H 8.248134 6.870742 6.294242 8.725728 10.206575 21 H 7.987881 6.735059 5.862404 8.168578 10.115432 22 H 6.066278 5.000281 3.990167 6.052268 8.214278 23 H 3.819274 2.638366 1.750614 4.056780 5.940840 24 C 5.163934 4.050007 4.352081 6.073332 6.438669 25 C 4.928569 4.082147 4.533039 5.817673 5.938430 26 C 6.152428 5.410087 5.841142 7.003224 6.960484 27 C 7.342062 6.459234 6.797347 8.210962 8.241960 28 C 7.507362 6.444514 6.684398 8.399883 8.613388 29 C 6.546825 5.383132 5.582033 7.444796 7.815477 30 H 7.016837 5.768352 5.870088 7.898592 8.389612 31 H 8.547705 7.444911 7.635205 9.438113 9.672500 32 H 8.287479 7.466671 7.809267 9.136367 9.078227 33 H 6.330938 5.793620 6.281148 7.122743 6.906994 34 H 4.009493 3.355309 3.928801 4.881114 4.936521 35 O 5.011930 3.885110 4.184225 5.926873 6.303774 11 12 13 14 15 11 H 0.000000 12 H 2.462588 0.000000 13 C 6.480834 4.603492 0.000000 14 C 6.916716 5.417733 1.403888 0.000000 15 C 8.296353 6.793005 2.436530 1.395705 0.000000 16 C 9.183582 7.420428 2.820196 2.417127 1.391389 17 C 8.871744 6.859599 2.436570 2.781826 2.406033 18 C 7.600929 5.504676 1.405995 2.406816 2.780063 19 H 7.606533 5.337850 2.159174 3.393228 3.862315 20 H 9.738432 7.620077 3.415162 3.867901 3.392938 21 H 10.241377 8.506071 3.906569 3.402387 2.153415 22 H 8.788359 7.513783 3.415618 2.151293 1.086471 23 H 6.362547 5.200750 2.164626 1.077623 2.127579 24 C 5.256909 3.089577 2.932595 3.918723 5.074331 25 C 4.803250 3.109366 3.956799 4.621764 5.818290 26 C 5.708083 4.186581 5.111688 5.756973 6.828261 27 C 6.835413 5.031610 5.444252 6.247080 7.170398 28 C 7.163348 5.020758 4.758061 5.752552 6.587575 29 C 6.470418 4.170605 3.491594 4.619296 5.535897 30 H 7.052931 4.645057 3.337745 4.602599 5.377111 31 H 8.154694 5.953225 5.437073 6.471349 7.165023 32 H 7.638369 5.970668 6.481020 7.239537 8.097523 33 H 5.758348 4.666887 5.979339 6.475179 7.552081 34 H 4.041104 2.807549 4.150691 4.591091 5.867786 35 O 5.120092 2.906355 2.763379 3.990112 5.108996 16 17 18 19 20 16 C 0.000000 17 C 1.393682 0.000000 18 C 2.415272 1.391968 0.000000 19 H 3.389306 2.139044 1.083011 0.000000 20 H 2.154841 1.086159 2.147302 2.454911 0.000000 21 H 1.086374 2.156205 3.400705 4.285248 2.487168 22 H 2.152166 3.393093 3.866515 4.948718 4.294417 23 H 3.378975 3.858922 3.396090 4.303456 4.945047 24 C 5.436273 4.783587 3.537182 3.435060 5.477310 25 C 6.391621 5.940015 4.777041 4.803675 6.701930 26 C 7.303247 6.819026 5.748611 5.694891 7.478987 27 C 7.392300 6.739871 5.749963 5.532016 7.221863 28 C 6.590313 5.752955 4.776013 4.401671 6.108433 29 C 5.564342 4.678942 3.549737 3.167467 5.128206 30 H 5.169133 4.088598 2.999746 2.370829 4.375997 31 H 6.975220 6.037129 5.196338 4.702901 6.208707 32 H 8.280950 7.639609 6.725382 6.487904 8.058421 33 H 8.138939 7.764020 6.723770 6.735013 8.466348 34 H 6.645160 6.360132 5.208700 5.369273 7.225261 35 O 5.305331 4.459965 3.119479 2.746667 5.054225 21 22 23 24 25 21 H 0.000000 22 H 2.482555 0.000000 23 H 4.272209 2.440732 0.000000 24 C 6.471021 5.923074 4.101912 0.000000 25 C 7.403352 6.504628 4.511151 1.405106 0.000000 26 C 8.250654 7.488585 5.688266 2.434969 1.396054 27 C 8.278708 7.921466 6.398457 2.812306 2.415784 28 C 7.463190 7.457786 6.122508 2.430155 2.784327 29 C 6.515030 6.471081 5.051104 1.403762 2.413494 30 H 6.080594 6.394056 5.225675 2.160825 3.400342 31 H 7.763239 8.064587 6.955747 3.411153 3.870587 32 H 9.114325 8.813742 7.382531 3.898762 3.401330 33 H 9.068800 8.111158 6.261396 3.416947 2.154641 34 H 7.666823 6.435676 4.236953 2.161494 1.083075 35 O 6.347452 6.054750 4.341997 2.810069 3.934787 26 27 28 29 30 26 C 0.000000 27 C 1.392301 0.000000 28 C 2.410820 1.394941 0.000000 29 C 2.788084 2.417599 1.392816 0.000000 30 H 3.869804 3.391042 2.139336 1.081952 0.000000 31 H 3.395796 2.154175 1.086272 2.149648 2.458055 32 H 2.153609 1.086458 2.155598 3.401762 4.285326 33 H 1.086489 2.152131 3.396523 3.874571 4.956286 34 H 2.144031 3.391084 3.867315 3.400326 4.305202 35 O 5.116296 5.421200 4.675530 3.346822 3.106541 31 32 33 34 35 31 H 0.000000 32 H 2.482794 0.000000 33 H 4.294674 2.481091 0.000000 34 H 4.953580 4.287470 2.466183 0.000000 35 O 5.340146 6.474756 6.017581 4.161435 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.033293 -0.111764 0.822857 2 6 0 -1.548841 -0.882605 0.266644 3 6 0 -2.697490 -0.259788 0.787002 4 6 0 -3.969675 -0.746144 0.498510 5 6 0 -4.122291 -1.869908 -0.312500 6 6 0 -2.995156 -2.506876 -0.824158 7 6 0 -1.719052 -2.018456 -0.538931 8 1 0 -0.869779 -2.548701 -0.936429 9 1 0 -3.104560 -3.390645 -1.446458 10 1 0 -5.114221 -2.251912 -0.536908 11 1 0 -4.841588 -0.248542 0.913055 12 1 0 -2.591406 0.606154 1.433168 13 6 0 1.559175 -0.909987 0.142378 14 6 0 1.639024 -1.838389 -0.907667 15 6 0 2.865989 -2.375272 -1.300484 16 6 0 4.037116 -1.998327 -0.650610 17 6 0 3.975745 -1.084882 0.400201 18 6 0 2.752447 -0.548887 0.792402 19 1 0 2.721014 0.127570 1.637583 20 1 0 4.881502 -0.794845 0.924820 21 1 0 4.991160 -2.419014 -0.955619 22 1 0 2.902743 -3.089447 -2.118423 23 1 0 0.755916 -2.143979 -1.444331 24 6 0 0.017621 1.584365 0.098413 25 6 0 -0.960586 1.982143 -0.828521 26 6 0 -0.964770 3.276979 -1.350393 27 6 0 0.007698 4.191744 -0.955409 28 6 0 0.984454 3.809881 -0.035633 29 6 0 0.991837 2.518112 0.485151 30 1 0 1.748454 2.246923 1.209447 31 1 0 1.741485 4.522296 0.279576 32 1 0 0.005122 5.199799 -1.360638 33 1 0 -1.727403 3.570128 -2.066574 34 1 0 -1.721040 1.280853 -1.149384 35 8 0 0.075469 -0.116550 2.334487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3625037 0.2927120 0.1924491 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1562.7719833708 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.78D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999707 -0.003308 -0.001105 -0.023934 Ang= -2.77 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.53353238 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0080 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 0.003378264 -0.013058334 -0.001527318 2 6 -0.003994813 0.004323225 -0.001095087 3 6 0.000902237 -0.001557721 -0.000631717 4 6 0.001394506 -0.000164000 -0.000542152 5 6 -0.000146096 -0.000155200 0.001706806 6 6 -0.000598238 -0.000165455 0.000461561 7 6 0.002923203 -0.000793045 -0.000427401 8 1 -0.001675170 -0.001269285 0.000083360 9 1 -0.000345901 0.000005060 -0.000089244 10 1 0.000096171 0.000053923 0.000248121 11 1 0.000329648 -0.000013316 0.000106639 12 1 0.000238289 -0.000172118 -0.000099866 13 6 -0.000661427 0.000602521 0.004367341 14 6 0.001728019 0.002489612 -0.002760877 15 6 -0.000290102 0.000378995 0.000934602 16 6 -0.001754574 -0.000205131 -0.000920648 17 6 0.000436126 -0.000118029 -0.001095246 18 6 0.000935565 -0.002257330 0.000630122 19 1 0.001801882 -0.001113669 -0.000043614 20 1 0.000125923 0.000100421 -0.000410646 21 1 -0.000205937 0.000019214 -0.000173824 22 1 0.000029901 -0.000098086 0.000479326 23 1 -0.000176082 0.002944369 0.000998389 24 6 -0.001445723 0.002886892 0.005420792 25 6 -0.001537108 0.000631443 -0.001794636 26 6 -0.000350341 -0.000036084 0.000648322 27 6 0.000803182 0.001151980 -0.000557767 28 6 -0.000120171 -0.000400174 -0.001078918 29 6 0.001115400 -0.000873583 0.000953244 30 1 -0.000766753 -0.002223926 -0.001269249 31 1 -0.000127124 -0.000205413 -0.000380115 32 1 0.000161219 0.000174130 -0.000166966 33 1 -0.000096160 -0.000153617 0.000546564 34 1 -0.000069133 0.000235086 0.000736036 35 8 -0.002038681 0.009036643 -0.003255935 ------------------------------------------------------------------- Cartesian Forces: Max 0.013058334 RMS 0.002105881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007483905 RMS 0.001590492 Search for a local minimum. Step number 3 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.47D-02 DEPred=-1.58D-02 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D-01 1.3484D+00 Trust test= 9.27D-01 RLast= 4.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.00786 0.00802 0.01356 0.01357 Eigenvalues --- 0.01386 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01779 0.01800 Eigenvalues --- 0.06801 0.09148 0.09404 0.15976 0.15992 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16062 0.19872 0.20828 Eigenvalues --- 0.21993 0.22000 0.22000 0.22000 0.22002 Eigenvalues --- 0.22032 0.23333 0.23486 0.23592 0.23687 Eigenvalues --- 0.23893 0.24026 0.24793 0.25025 0.34173 Eigenvalues --- 0.34790 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34957 0.38205 Eigenvalues --- 0.38222 0.38241 0.38362 0.38534 0.38567 Eigenvalues --- 0.41689 0.41786 0.41789 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.48162 0.69828 2.49237 RFO step: Lambda=-7.30519107D-03 EMin= 7.67103712D-03 Quartic linear search produced a step of 0.10532. Iteration 1 RMS(Cart)= 0.16009734 RMS(Int)= 0.00956717 Iteration 2 RMS(Cart)= 0.02582241 RMS(Int)= 0.00027697 Iteration 3 RMS(Cart)= 0.00045174 RMS(Int)= 0.00015532 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48792 -0.00032 -0.00190 -0.01529 -0.01719 3.47074 R2 3.49907 -0.00242 -0.00063 -0.02496 -0.02559 3.47348 R3 3.48547 -0.00109 0.00278 -0.00694 -0.00416 3.48131 R4 2.85769 -0.00748 -0.00153 -0.00942 -0.01095 2.84674 R5 2.65778 0.00172 -0.00372 0.00652 0.00286 2.66064 R6 2.65106 -0.00054 -0.00424 0.00165 -0.00253 2.64853 R7 2.63088 0.00076 -0.00533 0.00856 0.00322 2.63410 R8 2.05159 0.00026 -0.00075 0.00162 0.00087 2.05245 R9 2.63471 0.00154 -0.00419 0.01172 0.00747 2.64218 R10 2.05250 0.00035 -0.00066 0.00179 0.00113 2.05363 R11 2.63070 0.00128 -0.00473 0.01107 0.00629 2.63698 R12 2.05295 0.00026 -0.00063 0.00147 0.00085 2.05380 R13 2.63774 0.00123 -0.00508 0.00819 0.00312 2.64086 R14 2.05301 0.00021 -0.00063 0.00131 0.00069 2.05369 R15 2.03567 0.00153 0.00121 0.01405 0.01527 2.05094 R16 2.65296 -0.00054 -0.00408 0.00130 -0.00275 2.65021 R17 2.65695 0.00057 -0.00375 0.00367 -0.00007 2.65688 R18 2.63750 0.00092 -0.00510 0.00747 0.00238 2.63988 R19 2.03641 0.00177 0.00114 0.01442 0.01556 2.05197 R20 2.62934 0.00220 -0.00488 0.01358 0.00868 2.63802 R21 2.05313 0.00019 -0.00062 0.00123 0.00062 2.05375 R22 2.63368 0.00187 -0.00433 0.01270 0.00835 2.64202 R23 2.05295 0.00026 -0.00063 0.00149 0.00086 2.05381 R24 2.63044 0.00110 -0.00537 0.00946 0.00408 2.63452 R25 2.05254 0.00036 -0.00066 0.00183 0.00117 2.05372 R26 2.04659 0.00183 -0.00125 0.00674 0.00549 2.05209 R27 2.65527 -0.00075 -0.00324 0.00182 -0.00142 2.65385 R28 2.65273 0.00035 -0.00345 0.00488 0.00143 2.65416 R29 2.63816 0.00047 -0.00480 0.00678 0.00198 2.64014 R30 2.04671 0.00071 -0.00121 0.00344 0.00223 2.04895 R31 2.63107 0.00201 -0.00547 0.01149 0.00602 2.63709 R32 2.05317 0.00022 -0.00060 0.00134 0.00074 2.05391 R33 2.63606 0.00152 -0.00502 0.00977 0.00475 2.64081 R34 2.05311 0.00027 -0.00061 0.00151 0.00091 2.05402 R35 2.63204 0.00041 -0.00535 0.00729 0.00194 2.63398 R36 2.05276 0.00032 -0.00064 0.00170 0.00106 2.05382 R37 2.04459 0.00261 -0.00145 0.00922 0.00776 2.05235 A1 1.99940 0.00269 -0.00724 -0.03288 -0.04011 1.95929 A2 1.83217 0.00170 -0.00417 0.02075 0.01572 1.84790 A3 1.90056 0.00056 0.00393 0.03471 0.03896 1.93952 A4 1.83287 -0.00514 -0.00080 -0.01730 -0.01858 1.81430 A5 1.92092 0.00089 0.00357 0.01168 0.01547 1.93639 A6 1.97770 -0.00085 0.00474 -0.02054 -0.01611 1.96159 A7 1.98628 -0.00332 -0.00252 0.01395 0.01082 1.99710 A8 2.23342 0.00371 0.00230 -0.02387 -0.02207 2.21135 A9 2.06225 -0.00045 0.00009 0.00758 0.00734 2.06959 A10 2.11173 0.00060 -0.00043 -0.00372 -0.00404 2.10768 A11 2.08704 -0.00022 0.00036 0.00231 0.00262 2.08966 A12 2.08434 -0.00038 0.00006 0.00142 0.00142 2.08576 A13 2.09687 -0.00027 0.00025 -0.00104 -0.00081 2.09606 A14 2.08797 0.00012 -0.00065 0.00089 0.00024 2.08821 A15 2.09833 0.00015 0.00040 0.00013 0.00053 2.09887 A16 2.08744 -0.00057 0.00012 0.00027 0.00032 2.08776 A17 2.09847 0.00023 0.00002 -0.00051 -0.00047 2.09800 A18 2.09724 0.00034 -0.00014 0.00018 0.00006 2.09730 A19 2.10018 0.00036 -0.00006 -0.00030 -0.00035 2.09983 A20 2.09579 0.00012 0.00048 0.00168 0.00216 2.09795 A21 2.08721 -0.00047 -0.00042 -0.00140 -0.00183 2.08537 A22 2.10781 0.00033 0.00001 -0.00305 -0.00295 2.10485 A23 2.11154 0.00042 0.00038 -0.00250 -0.00222 2.10931 A24 2.06363 -0.00077 -0.00041 0.00525 0.00473 2.06836 A25 2.22286 0.00487 0.00156 -0.01638 -0.01498 2.20788 A26 2.00289 -0.00590 -0.00107 0.00251 0.00129 2.00418 A27 2.05711 0.00105 -0.00052 0.01457 0.01401 2.07112 A28 2.11168 -0.00047 0.00044 -0.00727 -0.00688 2.10480 A29 2.10995 0.00084 0.00024 -0.00027 -0.00019 2.10976 A30 2.06142 -0.00038 -0.00069 0.00709 0.00624 2.06766 A31 2.09933 0.00030 -0.00012 -0.00010 -0.00021 2.09912 A32 2.08803 -0.00056 -0.00035 -0.00225 -0.00262 2.08541 A33 2.09582 0.00026 0.00047 0.00234 0.00280 2.09862 A34 2.08594 -0.00043 -0.00006 0.00158 0.00148 2.08742 A35 2.09801 0.00027 -0.00005 -0.00042 -0.00047 2.09754 A36 2.09921 0.00017 0.00010 -0.00108 -0.00098 2.09822 A37 2.09846 -0.00043 0.00040 -0.00166 -0.00127 2.09719 A38 2.09725 0.00033 0.00029 0.00112 0.00141 2.09867 A39 2.08742 0.00010 -0.00070 0.00054 -0.00016 2.08725 A40 2.11379 -0.00001 -0.00015 -0.00693 -0.00709 2.10671 A41 2.09045 -0.00083 0.00067 -0.00243 -0.00182 2.08863 A42 2.07820 0.00083 -0.00060 0.00906 0.00839 2.08659 A43 2.12393 0.00563 0.00268 0.02038 0.02306 2.14699 A44 2.09161 -0.00650 -0.00008 -0.02580 -0.02589 2.06572 A45 2.06757 0.00087 -0.00262 0.00552 0.00289 2.07046 A46 2.10745 -0.00052 0.00130 -0.00396 -0.00266 2.10479 A47 2.09548 0.00057 0.00010 0.00323 0.00333 2.09880 A48 2.08026 -0.00005 -0.00140 0.00073 -0.00067 2.07958 A49 2.09583 0.00034 0.00014 0.00185 0.00199 2.09781 A50 2.09297 -0.00072 -0.00014 -0.00431 -0.00445 2.08852 A51 2.09439 0.00037 0.00000 0.00246 0.00246 2.09685 A52 2.09009 -0.00041 -0.00045 -0.00076 -0.00121 2.08888 A53 2.09686 0.00029 0.00026 0.00093 0.00118 2.09805 A54 2.09623 0.00011 0.00019 -0.00016 0.00003 2.09626 A55 2.09918 -0.00058 0.00046 -0.00267 -0.00221 2.09697 A56 2.09414 0.00060 -0.00002 0.00311 0.00309 2.09723 A57 2.08985 -0.00002 -0.00044 -0.00044 -0.00088 2.08898 A58 2.10624 0.00029 0.00117 0.00002 0.00119 2.10744 A59 2.09789 -0.00074 0.00038 -0.00457 -0.00420 2.09370 A60 2.07885 0.00045 -0.00157 0.00456 0.00298 2.08183 D1 -3.13598 0.00224 -0.00256 -0.00165 -0.00429 -3.14027 D2 0.06062 0.00358 0.00243 0.04978 0.05186 0.11248 D3 -1.13494 -0.00156 -0.01069 -0.02616 -0.03688 -1.17182 D4 2.06166 -0.00021 -0.00569 0.02527 0.01927 2.08093 D5 0.98806 -0.00130 -0.00533 -0.02042 -0.02522 0.96284 D6 -2.09852 0.00004 -0.00033 0.03102 0.03093 -2.06759 D7 0.22305 0.00313 0.00471 0.22390 0.22883 0.45188 D8 -2.89043 0.00238 0.00854 0.19326 0.20219 -2.68823 D9 -1.77758 0.00293 0.01458 0.22621 0.24030 -1.53728 D10 1.39212 0.00218 0.01841 0.19556 0.21367 1.60579 D11 2.37127 0.00655 0.00758 0.25481 0.26239 2.63366 D12 -0.74221 0.00580 0.01142 0.22417 0.23576 -0.50645 D13 -0.14730 -0.00149 -0.00137 -0.06454 -0.06599 -0.21329 D14 2.98071 -0.00135 -0.00277 -0.05589 -0.05876 2.92195 D15 1.96705 -0.00005 -0.01243 -0.10034 -0.11293 1.85412 D16 -1.18813 0.00008 -0.01384 -0.09168 -0.10570 -1.29383 D17 -2.21907 -0.00280 -0.00612 -0.10888 -0.11473 -2.33380 D18 0.90894 -0.00266 -0.00752 -0.10022 -0.10750 0.80144 D19 -3.10566 0.00050 0.00362 0.02560 0.02979 -3.07587 D20 0.02297 0.00054 0.00207 0.02666 0.02920 0.05217 D21 -0.01325 -0.00055 -0.00083 -0.02149 -0.02248 -0.03573 D22 3.11538 -0.00051 -0.00238 -0.02044 -0.02307 3.09231 D23 3.09465 -0.00096 -0.00461 -0.03346 -0.03772 3.05692 D24 -0.02426 -0.00027 -0.00318 -0.01781 -0.02077 -0.04503 D25 0.01014 0.00050 0.00058 0.01980 0.02046 0.03060 D26 -3.10877 0.00120 0.00201 0.03545 0.03742 -3.07135 D27 0.00466 0.00023 0.00025 0.00975 0.01008 0.01475 D28 3.14049 0.00015 -0.00030 0.00592 0.00562 -3.13708 D29 -3.12398 0.00019 0.00181 0.00869 0.01066 -3.11332 D30 0.01185 0.00011 0.00126 0.00486 0.00619 0.01804 D31 0.00729 0.00014 0.00059 0.00407 0.00461 0.01190 D32 3.13939 -0.00007 -0.00013 -0.00238 -0.00256 3.13682 D33 -3.12850 0.00023 0.00114 0.00793 0.00910 -3.11939 D34 0.00360 0.00001 0.00043 0.00147 0.00193 0.00553 D35 -0.01037 -0.00019 -0.00083 -0.00573 -0.00661 -0.01698 D36 3.12787 -0.00039 -0.00096 -0.01151 -0.01245 3.11542 D37 3.14071 0.00002 -0.00012 0.00073 0.00056 3.14127 D38 -0.00423 -0.00018 -0.00025 -0.00506 -0.00528 -0.00951 D39 0.00153 -0.00014 0.00024 -0.00646 -0.00613 -0.00460 D40 3.12105 -0.00081 -0.00114 -0.02178 -0.02278 3.09827 D41 -3.13672 0.00006 0.00037 -0.00071 -0.00034 -3.13706 D42 -0.01721 -0.00061 -0.00102 -0.01603 -0.01699 -0.03420 D43 -3.12284 -0.00018 0.00224 -0.01302 -0.01070 -3.13355 D44 0.03703 0.00082 0.00302 0.01600 0.01903 0.05606 D45 -0.01013 0.00049 -0.00169 0.01826 0.01664 0.00651 D46 -3.13344 0.00149 -0.00092 0.04729 0.04638 -3.08707 D47 3.12631 0.00034 -0.00169 0.01357 0.01211 3.13842 D48 0.02659 0.00068 0.00238 0.02185 0.02441 0.05099 D49 0.01000 -0.00041 0.00177 -0.01347 -0.01181 -0.00181 D50 -3.08973 -0.00007 0.00584 -0.00518 0.00049 -3.08924 D51 0.00271 -0.00020 0.00042 -0.00880 -0.00832 -0.00561 D52 -3.13765 0.00002 0.00026 -0.00161 -0.00132 -3.13897 D53 3.12652 -0.00116 -0.00033 -0.03711 -0.03741 3.08911 D54 -0.01384 -0.00094 -0.00049 -0.02992 -0.03041 -0.04425 D55 0.00514 -0.00020 0.00084 -0.00610 -0.00525 -0.00011 D56 3.13872 0.00010 -0.00034 0.00459 0.00424 -3.14023 D57 -3.13769 -0.00041 0.00099 -0.01332 -0.01231 3.13318 D58 -0.00411 -0.00012 -0.00019 -0.00263 -0.00282 -0.00693 D59 -0.00528 0.00027 -0.00077 0.01087 0.01008 0.00480 D60 3.12522 0.00024 -0.00198 0.00989 0.00790 3.13312 D61 -3.13886 -0.00002 0.00041 0.00017 0.00058 -3.13827 D62 -0.00835 -0.00006 -0.00080 -0.00081 -0.00160 -0.00996 D63 -0.00242 0.00005 -0.00056 -0.00086 -0.00141 -0.00383 D64 3.09759 -0.00033 -0.00459 -0.00935 -0.01393 3.08366 D65 -3.13299 0.00008 0.00065 0.00011 0.00075 -3.13223 D66 -0.03297 -0.00030 -0.00339 -0.00838 -0.01177 -0.04474 D67 3.12589 0.00004 -0.00161 0.00611 0.00460 3.13049 D68 -0.01969 0.00001 -0.00203 0.00538 0.00343 -0.01626 D69 -0.00230 -0.00004 -0.00022 -0.00219 -0.00243 -0.00473 D70 3.13530 -0.00007 -0.00064 -0.00292 -0.00360 3.13170 D71 -3.12467 -0.00013 0.00174 -0.00669 -0.00488 -3.12955 D72 -0.00455 -0.00015 -0.00047 -0.00564 -0.00606 -0.01061 D73 0.00378 0.00005 0.00038 0.00181 0.00220 0.00598 D74 3.12390 0.00002 -0.00183 0.00287 0.00102 3.12491 D75 0.00110 -0.00001 0.00010 -0.00010 0.00002 0.00112 D76 3.14134 0.00004 -0.00003 0.00176 0.00173 -3.14011 D77 -3.13653 0.00001 0.00052 0.00061 0.00116 -3.13537 D78 0.00371 0.00006 0.00038 0.00248 0.00288 0.00658 D79 -0.00132 0.00006 -0.00013 0.00281 0.00268 0.00136 D80 -3.14117 0.00003 0.00005 0.00114 0.00118 -3.13999 D81 -3.14155 0.00001 0.00000 0.00095 0.00096 -3.14060 D82 0.00177 -0.00002 0.00018 -0.00073 -0.00054 0.00124 D83 0.00280 -0.00006 0.00029 -0.00321 -0.00293 -0.00013 D84 -3.13533 -0.00005 0.00065 -0.00328 -0.00263 -3.13796 D85 -3.14053 -0.00003 0.00011 -0.00153 -0.00143 3.14122 D86 0.00452 -0.00003 0.00047 -0.00160 -0.00113 0.00339 D87 -0.00407 0.00001 -0.00042 0.00088 0.00048 -0.00360 D88 -3.12443 0.00005 0.00177 -0.00005 0.00174 -3.12269 D89 3.13406 0.00000 -0.00078 0.00096 0.00019 3.13425 D90 0.01371 0.00004 0.00141 0.00003 0.00145 0.01516 Item Value Threshold Converged? Maximum Force 0.007484 0.000450 NO RMS Force 0.001590 0.000300 NO Maximum Displacement 0.848207 0.001800 NO RMS Displacement 0.174892 0.001200 NO Predicted change in Energy=-5.139628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.074840 -0.049417 0.061331 2 6 0 -0.028759 -0.008873 1.896940 3 6 0 1.263658 -0.094371 2.448913 4 6 0 1.446761 -0.154141 3.829447 5 6 0 0.340430 -0.147404 4.684372 6 6 0 -0.946250 -0.094993 4.146845 7 6 0 -1.130412 -0.028960 2.763125 8 1 0 -2.143862 -0.030601 2.374775 9 1 0 -1.813465 -0.113863 4.801553 10 1 0 0.480938 -0.198413 5.760866 11 1 0 2.452661 -0.215573 4.236115 12 1 0 2.128510 -0.126863 1.792704 13 6 0 -1.787772 0.067959 -0.594908 14 6 0 -2.886416 0.662555 0.042472 15 6 0 -4.142538 0.673802 -0.568704 16 6 0 -4.317593 0.097277 -1.827965 17 6 0 -3.227492 -0.492164 -2.475206 18 6 0 -1.974868 -0.508700 -1.863444 19 1 0 -1.147622 -1.016354 -2.350441 20 1 0 -3.353644 -0.950983 -3.452272 21 1 0 -5.295218 0.107978 -2.302654 22 1 0 -4.980965 1.141742 -0.059584 23 1 0 -2.771983 1.162542 0.999551 24 6 0 0.723012 1.514218 -0.497489 25 6 0 1.004601 2.582052 0.370066 26 6 0 1.623621 3.740614 -0.105799 27 6 0 1.968424 3.849153 -1.453653 28 6 0 1.690133 2.793756 -2.326335 29 6 0 1.071250 1.638223 -1.852491 30 1 0 0.877568 0.819570 -2.539382 31 1 0 1.958360 2.868632 -3.376886 32 1 0 2.451370 4.749810 -1.823809 33 1 0 1.835770 4.557300 0.579276 34 1 0 0.738754 2.518142 1.419280 35 8 0 0.623732 -1.272700 -0.472440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836634 0.000000 3 C 2.737543 1.407951 0.000000 4 C 4.065087 2.435744 1.393906 0.000000 5 C 4.642688 2.815185 2.419181 1.398181 0.000000 6 C 4.177661 2.431312 2.786874 2.414694 1.395431 7 C 2.900748 1.401542 2.415487 2.791870 2.422518 8 H 3.103744 2.168515 3.408923 3.876069 3.394051 9 H 5.049423 3.410715 3.873497 3.402307 2.157341 10 H 5.728506 3.902005 3.404778 2.159897 1.086823 11 H 4.883102 3.416418 2.150002 1.086732 2.160348 12 H 2.803284 2.163007 1.086111 2.147987 3.399911 13 C 1.838087 3.051120 4.313052 5.485112 5.696176 14 C 2.900382 3.472185 4.856646 5.812453 5.711025 15 C 4.179253 4.844442 6.238835 7.160272 6.954580 16 C 4.646710 5.681574 7.034116 8.080675 8.010467 17 C 4.070536 5.438853 6.676497 7.855670 8.006777 18 C 2.743321 4.263526 5.408895 6.651487 6.954497 19 H 2.811135 4.506342 5.449599 6.757608 7.242787 20 H 4.889662 6.368399 7.541701 8.757985 8.972006 21 H 5.732848 6.736901 8.101678 9.117328 8.980216 22 H 5.050103 5.447591 6.842211 7.623618 7.244602 23 H 3.102206 3.114931 4.468432 5.247835 4.998097 24 C 1.842228 2.935687 3.400168 4.693571 5.455184 25 C 2.860968 3.179948 3.398817 4.432784 5.148231 26 C 4.156565 4.560699 4.622038 5.539545 6.301507 27 C 4.654992 5.486308 5.592683 6.649033 7.503211 28 C 4.110926 5.352137 5.596978 6.829567 7.721537 29 C 2.797207 4.240422 4.641227 5.969758 6.815654 30 H 2.902745 4.603118 5.086004 6.467927 7.307952 31 H 4.946741 6.327868 6.572817 7.831355 8.757741 32 H 5.741782 6.529937 6.567564 7.550979 8.413987 33 H 5.014034 5.105158 5.045879 5.736952 6.420443 34 H 3.016342 2.683848 2.856728 3.667598 4.233747 35 O 1.506432 2.763506 3.214384 4.520485 5.285760 6 7 8 9 10 6 C 0.000000 7 C 1.397482 0.000000 8 H 2.139778 1.085310 0.000000 9 H 1.086766 2.151502 2.450581 0.000000 10 H 2.156995 3.407582 4.287581 2.488316 0.000000 11 H 3.402221 3.878523 4.962542 4.304637 2.492560 12 H 3.872615 3.401746 4.312915 4.959084 4.297200 13 C 4.818603 3.423142 2.992579 5.399584 6.753804 14 C 4.602608 3.311147 2.543912 4.939929 6.691814 15 C 5.748365 4.546192 3.626976 5.906323 7.886745 16 C 6.863037 5.590364 4.733338 7.089834 8.983524 17 C 7.015224 5.661485 4.990952 7.422520 9.037235 18 C 6.111692 4.727409 4.268447 6.678632 8.016069 19 H 6.565378 5.208052 4.928678 7.239396 8.313516 20 H 8.017160 6.665137 6.022056 8.437924 10.007612 21 H 7.781436 6.559457 5.641683 7.914643 9.923619 22 H 5.958396 4.915790 3.917863 5.936350 8.093581 23 H 3.849695 2.687866 1.925972 4.123492 5.924847 24 C 5.190937 4.055636 4.342273 6.096246 6.492974 25 C 5.023589 4.135504 4.556054 5.903180 6.088180 26 C 6.277029 5.479517 5.879560 7.124090 7.158172 27 C 7.444272 6.513352 6.827902 8.314793 8.405040 28 C 7.562899 6.467287 6.691558 8.457910 8.707357 29 C 6.562498 5.378729 5.567019 7.461079 7.853975 30 H 6.990591 5.733111 5.831018 7.874153 8.371841 31 H 8.592226 7.458973 7.636450 9.487296 9.751310 32 H 8.406226 7.530323 7.848349 9.259565 9.267945 33 H 6.489299 5.882279 6.333255 7.277658 7.162489 34 H 4.136099 3.433282 3.964660 4.988090 5.127915 35 O 5.018927 3.884944 4.160411 5.924343 6.326815 11 12 13 14 15 11 H 0.000000 12 H 2.466415 0.000000 13 C 6.434318 4.590851 0.000000 14 C 6.845692 5.369914 1.402432 0.000000 15 C 8.208162 6.748582 2.431595 1.396963 0.000000 16 C 9.094355 7.396738 2.814478 2.422054 1.395982 17 C 8.796731 6.858226 2.433527 2.790772 2.414857 18 C 7.542782 5.509168 1.405960 2.415631 2.788092 19 H 7.548908 5.356295 2.160422 3.401202 3.873078 20 H 9.662573 7.631708 3.413903 3.877505 3.402536 21 H 10.143462 8.481677 3.901304 3.407272 2.157640 22 H 8.692188 7.455533 3.411168 2.151086 1.086798 23 H 6.298528 5.128986 2.170043 1.085856 2.139325 24 C 5.328308 3.148580 2.899171 3.747647 4.938112 25 C 4.986975 3.259645 3.879328 4.351069 5.569179 26 C 5.932195 4.337811 5.036390 5.462312 6.547381 27 C 7.009275 5.135481 5.398508 5.996855 6.943331 28 C 7.259701 5.068400 4.745908 5.576564 6.450080 29 C 6.512755 4.185783 3.495891 4.495101 5.455438 30 H 7.032766 4.607337 3.383776 4.567078 5.395024 31 H 8.228878 5.977173 5.442120 6.326976 7.065700 32 H 7.834392 6.079913 6.434302 6.977149 7.852945 33 H 6.044281 4.847627 5.887525 6.144610 7.220775 34 H 4.283133 3.011132 4.055081 4.298914 5.583967 35 O 5.160716 2.950962 2.761832 4.041224 5.149318 16 17 18 19 20 16 C 0.000000 17 C 1.398099 0.000000 18 C 2.420088 1.394128 0.000000 19 H 3.400275 2.148534 1.085917 0.000000 20 H 2.160190 1.086779 2.149654 2.466746 0.000000 21 H 1.086828 2.159962 3.405572 4.297552 2.492535 22 H 2.158273 3.402873 3.874853 4.959831 4.305578 23 H 3.393899 3.875497 3.409572 4.313767 4.962263 24 C 5.402369 4.852156 3.638212 3.651918 5.605987 25 C 6.271459 5.954577 4.839271 4.998175 6.788734 26 C 7.178982 6.860305 5.839101 5.945330 7.614665 27 C 7.330123 6.847492 5.891381 5.846977 7.440444 28 C 6.603950 5.916289 4.955070 4.750829 6.382045 29 C 5.604886 4.837924 3.726692 3.495444 5.370566 30 H 5.293158 4.310022 3.218320 2.740020 4.676685 31 H 7.033289 6.245081 5.400662 5.078762 6.543128 32 H 8.213704 7.755777 6.873505 6.817531 8.297537 33 H 7.971857 7.775833 6.793541 6.967747 8.574648 34 H 6.478568 6.321398 5.225112 5.501080 7.246694 35 O 5.303865 4.410469 3.044883 2.594282 4.980204 21 22 23 24 25 21 H 0.000000 22 H 2.489736 0.000000 23 H 4.287584 2.449858 0.000000 24 C 6.438574 5.732875 3.818350 0.000000 25 C 7.276826 6.171394 4.083363 1.404355 0.000000 26 C 8.117422 7.097663 5.214363 2.433383 1.397103 27 C 8.214481 7.587326 5.975580 2.813756 2.420837 28 C 7.483923 7.236772 5.799385 2.432534 2.790224 29 C 6.563247 6.331692 4.809455 1.404521 2.415577 30 H 6.218174 6.369898 5.095184 2.162348 3.404022 31 H 7.835150 7.882948 6.666340 3.413421 3.877038 32 H 9.043534 8.448091 6.937093 3.900692 3.406670 33 H 8.885549 7.651279 5.738676 3.414381 2.153187 34 H 7.488024 6.066029 3.786700 2.163819 1.084256 35 O 6.347435 6.116585 4.430355 2.788799 3.964087 26 27 28 29 30 26 C 0.000000 27 C 1.395485 0.000000 28 C 2.414900 1.397456 0.000000 29 C 2.788565 2.419133 1.393844 0.000000 30 H 3.874457 3.398110 2.145475 1.086059 0.000000 31 H 3.401824 2.158784 1.086834 2.150499 2.463367 32 H 2.157592 1.086938 2.158277 3.404045 4.293679 33 H 1.086882 2.156819 3.402040 3.875435 4.961331 34 H 2.145529 3.396678 3.874367 3.404306 4.309921 35 O 5.125185 5.385569 4.594585 3.252428 2.951995 31 32 33 34 35 31 H 0.000000 32 H 2.488762 0.000000 33 H 4.303237 2.488140 0.000000 34 H 4.961198 4.293137 2.463172 0.000000 35 O 5.231411 6.437164 6.046821 4.238198 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 -0.000952 -0.077978 0.843726 2 6 0 -1.613210 -0.734687 0.258420 3 6 0 -2.737226 -0.053968 0.763924 4 6 0 -4.027583 -0.490299 0.468003 5 6 0 -4.219120 -1.626097 -0.324580 6 6 0 -3.111978 -2.326853 -0.804586 7 6 0 -1.818050 -1.886534 -0.513337 8 1 0 -0.978331 -2.476235 -0.866923 9 1 0 -3.249832 -3.224753 -1.401103 10 1 0 -5.224370 -1.970467 -0.552761 11 1 0 -4.882299 0.051298 0.864387 12 1 0 -2.599232 0.813900 1.402201 13 6 0 1.423671 -1.007167 0.146860 14 6 0 1.443612 -1.722170 -1.059452 15 6 0 2.597556 -2.395165 -1.468104 16 6 0 3.749876 -2.357987 -0.680994 17 6 0 3.742958 -1.642487 0.520127 18 6 0 2.590002 -0.975248 0.931319 19 1 0 2.578392 -0.467842 1.891329 20 1 0 4.631723 -1.613043 1.144882 21 1 0 4.647213 -2.881056 -1.000959 22 1 0 2.593736 -2.941666 -2.407494 23 1 0 0.579863 -1.729246 -1.717456 24 6 0 0.158414 1.600963 0.102403 25 6 0 -0.684914 2.070075 -0.917863 26 6 0 -0.527082 3.358419 -1.434737 27 6 0 0.475072 4.194773 -0.941198 28 6 0 1.321773 3.737055 0.071953 29 6 0 1.165762 2.451300 0.587022 30 1 0 1.820159 2.116319 1.386444 31 1 0 2.102693 4.383080 0.464411 32 1 0 0.597106 5.197666 -1.342132 33 1 0 -1.189163 3.706477 -2.223290 34 1 0 -1.465359 1.432474 -1.317839 35 8 0 0.059347 -0.048847 2.348669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3538432 0.2983974 0.1961158 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1564.8424259620 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.91D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998958 -0.007053 0.005570 0.044737 Ang= -5.23 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.54048263 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0080 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 0.002463373 -0.002070088 -0.002780986 2 6 -0.000234272 -0.000355619 -0.000657102 3 6 -0.000413071 0.000920123 0.001170209 4 6 -0.000800386 0.000006485 -0.000145225 5 6 -0.000297465 -0.000075956 -0.001219292 6 6 0.001282294 0.000083178 0.000137079 7 6 -0.001665893 -0.001774953 0.000289866 8 1 0.002491257 -0.000513136 0.000855193 9 1 0.000120342 0.000029527 0.000032765 10 1 0.000035978 0.000055867 -0.000111443 11 1 -0.000166795 -0.000028121 0.000117959 12 1 -0.000019915 0.000315198 -0.000117425 13 6 -0.000816439 -0.002652529 0.002294627 14 6 -0.000063384 0.005710782 -0.001906501 15 6 0.000327767 0.000047559 -0.000928075 16 6 0.001402475 -0.000253334 0.000146654 17 6 -0.001236961 0.001195265 0.001045734 18 6 -0.001392109 -0.003716596 0.001172411 19 1 0.000804789 0.000534920 0.001075609 20 1 -0.000171357 0.000273993 -0.000021068 21 1 0.000039008 -0.000105940 0.000142534 22 1 -0.000131355 -0.000176146 -0.000114211 23 1 0.000101909 -0.000143788 -0.001887541 24 6 0.000278982 0.002506535 0.004045531 25 6 -0.001206130 0.000206851 -0.002010342 26 6 -0.000168858 -0.000105542 -0.000635610 27 6 -0.000372808 -0.000550960 0.000378512 28 6 -0.000243130 0.000253758 0.000601773 29 6 0.000899602 -0.001633540 -0.000311092 30 1 -0.000144739 -0.000689659 0.000551279 31 1 -0.000053518 0.000028961 0.000091938 32 1 -0.000001289 -0.000084717 0.000132219 33 1 0.000044921 -0.000042241 0.000006242 34 1 0.000110495 -0.000615630 0.000890621 35 8 -0.000803319 0.003419492 -0.002332844 ------------------------------------------------------------------- Cartesian Forces: Max 0.005710782 RMS 0.001275656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005081137 RMS 0.001031778 Search for a local minimum. Step number 4 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.95D-03 DEPred=-5.14D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 8.4853D-01 1.9150D+00 Trust test= 1.35D+00 RLast= 6.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00768 0.00990 0.01353 0.01363 Eigenvalues --- 0.01545 0.01758 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01768 0.01768 0.01769 0.01791 0.02196 Eigenvalues --- 0.07185 0.08847 0.10068 0.15914 0.15985 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16026 0.16267 0.19788 0.20735 Eigenvalues --- 0.21997 0.21999 0.22000 0.22002 0.22010 Eigenvalues --- 0.22076 0.23453 0.23487 0.23596 0.23729 Eigenvalues --- 0.23957 0.24471 0.24942 0.25008 0.34759 Eigenvalues --- 0.34781 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34897 0.35991 0.38246 Eigenvalues --- 0.38248 0.38261 0.38498 0.38525 0.39184 Eigenvalues --- 0.41699 0.41785 0.41788 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.42075 0.54253 0.71932 2.47472 RFO step: Lambda=-3.96141992D-03 EMin= 1.02696955D-03 Quartic linear search produced a step of 1.10764. Iteration 1 RMS(Cart)= 0.22576690 RMS(Int)= 0.04631887 Iteration 2 RMS(Cart)= 0.13107345 RMS(Int)= 0.01169107 Iteration 3 RMS(Cart)= 0.03555267 RMS(Int)= 0.00069709 Iteration 4 RMS(Cart)= 0.00087437 RMS(Int)= 0.00052477 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00052477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47074 0.00033 -0.01904 -0.01525 -0.03429 3.43645 R2 3.47348 0.00074 -0.02834 -0.01426 -0.04261 3.43087 R3 3.48131 -0.00212 -0.00461 -0.01201 -0.01662 3.46469 R4 2.84674 -0.00232 -0.01213 -0.00727 -0.01940 2.82735 R5 2.66064 -0.00025 0.00317 -0.00155 0.00172 2.66236 R6 2.64853 -0.00010 -0.00281 -0.00216 -0.00487 2.64366 R7 2.63410 -0.00085 0.00357 -0.00139 0.00216 2.63627 R8 2.05245 0.00005 0.00096 0.00040 0.00136 2.05381 R9 2.64218 -0.00142 0.00827 -0.00020 0.00797 2.65015 R10 2.05363 -0.00011 0.00125 -0.00012 0.00113 2.05476 R11 2.63698 -0.00147 0.00696 -0.00103 0.00584 2.64282 R12 2.05380 -0.00011 0.00094 -0.00020 0.00073 2.05453 R13 2.64086 -0.00030 0.00345 -0.00049 0.00297 2.64383 R14 2.05369 -0.00008 0.00076 -0.00013 0.00063 2.05432 R15 2.05094 -0.00263 0.01691 0.00251 0.01941 2.07035 R16 2.65021 0.00048 -0.00305 -0.00032 -0.00317 2.64705 R17 2.65688 -0.00105 -0.00007 -0.00466 -0.00457 2.65231 R18 2.63988 -0.00039 0.00263 -0.00093 0.00174 2.64162 R19 2.05197 -0.00172 0.01723 0.00570 0.02293 2.07490 R20 2.63802 -0.00124 0.00961 0.00017 0.00962 2.64764 R21 2.05375 -0.00003 0.00068 0.00004 0.00072 2.05447 R22 2.64202 -0.00171 0.00924 -0.00107 0.00797 2.65000 R23 2.05381 -0.00010 0.00095 -0.00016 0.00079 2.05460 R24 2.63452 0.00008 0.00452 0.00178 0.00627 2.64079 R25 2.05372 -0.00008 0.00130 0.00002 0.00131 2.05503 R26 2.05209 -0.00012 0.00608 0.00082 0.00690 2.05898 R27 2.65385 -0.00177 -0.00157 -0.00585 -0.00741 2.64643 R28 2.65416 -0.00106 0.00159 -0.00275 -0.00115 2.65301 R29 2.64014 -0.00052 0.00220 -0.00097 0.00122 2.64136 R30 2.04895 0.00087 0.00247 0.00386 0.00633 2.05527 R31 2.63709 -0.00054 0.00667 0.00001 0.00667 2.64375 R32 2.05391 -0.00002 0.00082 0.00013 0.00095 2.05486 R33 2.64081 -0.00022 0.00526 0.00077 0.00603 2.64684 R34 2.05402 -0.00012 0.00101 -0.00020 0.00081 2.05482 R35 2.63398 -0.00044 0.00215 -0.00061 0.00155 2.63553 R36 2.05382 -0.00010 0.00118 -0.00010 0.00108 2.05490 R37 2.05235 0.00020 0.00860 0.00253 0.01112 2.06348 A1 1.95929 0.00161 -0.04442 -0.04487 -0.08866 1.87063 A2 1.84790 -0.00051 0.01742 0.00531 0.01998 1.86788 A3 1.93952 -0.00005 0.04315 0.02588 0.06987 2.00939 A4 1.81430 -0.00139 -0.02057 0.00247 -0.01865 1.79564 A5 1.93639 0.00027 0.01714 0.01694 0.03525 1.97164 A6 1.96159 -0.00002 -0.01785 -0.00906 -0.02802 1.93357 A7 1.99710 -0.00085 0.01199 0.01991 0.03088 2.02798 A8 2.21135 0.00175 -0.02444 -0.02423 -0.04927 2.16208 A9 2.06959 -0.00092 0.00814 0.00656 0.01419 2.08378 A10 2.10768 0.00050 -0.00448 -0.00401 -0.00829 2.09939 A11 2.08966 -0.00038 0.00290 0.00121 0.00400 2.09366 A12 2.08576 -0.00012 0.00157 0.00289 0.00435 2.09011 A13 2.09606 0.00004 -0.00089 -0.00030 -0.00123 2.09483 A14 2.08821 0.00016 0.00027 0.00149 0.00176 2.08998 A15 2.09887 -0.00020 0.00059 -0.00115 -0.00054 2.09832 A16 2.08776 0.00009 0.00036 0.00252 0.00276 2.09052 A17 2.09800 -0.00010 -0.00052 -0.00162 -0.00209 2.09591 A18 2.09730 0.00000 0.00007 -0.00081 -0.00070 2.09660 A19 2.09983 0.00018 -0.00039 -0.00087 -0.00126 2.09857 A20 2.09795 -0.00019 0.00239 0.00016 0.00253 2.10048 A21 2.08537 0.00001 -0.00203 0.00072 -0.00132 2.08405 A22 2.10485 0.00010 -0.00327 -0.00357 -0.00672 2.09814 A23 2.10931 -0.00013 -0.00246 -0.00550 -0.00814 2.10117 A24 2.06836 0.00002 0.00524 0.00923 0.01432 2.08268 A25 2.20788 0.00249 -0.01659 -0.01937 -0.03713 2.17076 A26 2.00418 -0.00190 0.00143 0.01075 0.01080 2.01499 A27 2.07112 -0.00059 0.01552 0.00868 0.02357 2.09468 A28 2.10480 0.00009 -0.00763 -0.00399 -0.01154 2.09326 A29 2.10976 -0.00017 -0.00021 -0.00551 -0.00623 2.10353 A30 2.06766 0.00006 0.00692 0.00943 0.01586 2.08352 A31 2.09912 -0.00001 -0.00023 -0.00192 -0.00214 2.09698 A32 2.08541 0.00022 -0.00290 0.00204 -0.00089 2.08452 A33 2.09862 -0.00021 0.00310 -0.00011 0.00297 2.10159 A34 2.08742 0.00019 0.00164 0.00300 0.00438 2.09180 A35 2.09754 -0.00014 -0.00052 -0.00191 -0.00236 2.09518 A36 2.09822 -0.00005 -0.00109 -0.00110 -0.00212 2.09610 A37 2.09719 0.00021 -0.00141 0.00052 -0.00097 2.09622 A38 2.09867 -0.00034 0.00157 -0.00193 -0.00033 2.09834 A39 2.08725 0.00014 -0.00018 0.00147 0.00132 2.08857 A40 2.10671 0.00011 -0.00785 -0.00635 -0.01392 2.09278 A41 2.08863 -0.00152 -0.00202 -0.00926 -0.01148 2.07715 A42 2.08659 0.00142 0.00930 0.01656 0.02570 2.11228 A43 2.14699 0.00166 0.02554 0.01398 0.03949 2.18648 A44 2.06572 -0.00309 -0.02868 -0.02181 -0.05050 2.01522 A45 2.07046 0.00143 0.00321 0.00783 0.01103 2.08149 A46 2.10479 -0.00052 -0.00294 -0.00361 -0.00656 2.09823 A47 2.09880 -0.00014 0.00369 -0.00095 0.00273 2.10153 A48 2.07958 0.00066 -0.00075 0.00460 0.00384 2.08342 A49 2.09781 -0.00021 0.00220 -0.00068 0.00151 2.09933 A50 2.08852 0.00010 -0.00493 -0.00044 -0.00537 2.08315 A51 2.09685 0.00012 0.00273 0.00112 0.00384 2.10070 A52 2.08888 0.00030 -0.00134 0.00182 0.00046 2.08934 A53 2.09805 -0.00024 0.00131 -0.00153 -0.00022 2.09783 A54 2.09626 -0.00006 0.00003 -0.00029 -0.00026 2.09600 A55 2.09697 -0.00018 -0.00245 -0.00108 -0.00354 2.09343 A56 2.09723 0.00007 0.00342 0.00077 0.00419 2.10142 A57 2.08898 0.00011 -0.00097 0.00031 -0.00067 2.08831 A58 2.10744 -0.00082 0.00132 -0.00422 -0.00289 2.10454 A59 2.09370 -0.00045 -0.00465 -0.00540 -0.01005 2.08364 A60 2.08183 0.00127 0.00330 0.00969 0.01299 2.09482 D1 -3.14027 0.00225 -0.00476 0.15487 0.14985 -2.99042 D2 0.11248 0.00250 0.05744 0.12986 0.18643 0.29891 D3 -1.17182 0.00110 -0.04085 0.13921 0.09774 -1.07408 D4 2.08093 0.00135 0.02134 0.11421 0.13432 2.21525 D5 0.96284 0.00072 -0.02793 0.14658 0.12046 1.08330 D6 -2.06759 0.00097 0.03426 0.12158 0.15703 -1.91056 D7 0.45188 0.00373 0.25346 0.20286 0.45667 0.90854 D8 -2.68823 0.00270 0.22396 0.14957 0.37514 -2.31309 D9 -1.53728 0.00437 0.26617 0.21563 0.47980 -1.05748 D10 1.60579 0.00333 0.23667 0.16234 0.39827 2.00407 D11 2.63366 0.00508 0.29064 0.21613 0.50652 3.14018 D12 -0.50645 0.00405 0.26114 0.16284 0.42500 -0.08145 D13 -0.21329 -0.00136 -0.07309 0.01667 -0.05669 -0.26998 D14 2.92195 -0.00130 -0.06509 0.01744 -0.04799 2.87396 D15 1.85412 -0.00040 -0.12508 -0.03048 -0.15604 1.69808 D16 -1.29383 -0.00034 -0.11708 -0.02972 -0.14734 -1.44117 D17 -2.33380 -0.00095 -0.12708 -0.01334 -0.13957 -2.47337 D18 0.80144 -0.00089 -0.11907 -0.01258 -0.13087 0.67057 D19 -3.07587 -0.00004 0.03299 -0.00987 0.02469 -3.05118 D20 0.05217 0.00015 0.03235 -0.00215 0.03153 0.08370 D21 -0.03573 -0.00008 -0.02490 0.01073 -0.01458 -0.05031 D22 3.09231 0.00011 -0.02555 0.01845 -0.00774 3.08457 D23 3.05692 -0.00013 -0.04178 0.01880 -0.02186 3.03506 D24 -0.04503 0.00008 -0.02300 0.01375 -0.00850 -0.05353 D25 0.03060 0.00012 0.02267 -0.00777 0.01505 0.04565 D26 -3.07135 0.00033 0.04145 -0.01282 0.02841 -3.04294 D27 0.01475 0.00001 0.01117 -0.00577 0.00563 0.02038 D28 -3.13708 0.00006 0.00622 -0.00154 0.00467 -3.13241 D29 -3.11332 -0.00017 0.01181 -0.01346 -0.00119 -3.11451 D30 0.01804 -0.00013 0.00686 -0.00923 -0.00215 0.01589 D31 0.01190 0.00004 0.00510 -0.00247 0.00250 0.01440 D32 3.13682 0.00004 -0.00284 0.00380 0.00082 3.13765 D33 -3.11939 -0.00000 0.01008 -0.00675 0.00345 -3.11595 D34 0.00553 -0.00001 0.00214 -0.00047 0.00177 0.00730 D35 -0.01698 0.00000 -0.00732 0.00539 -0.00207 -0.01905 D36 3.11542 -0.00009 -0.01379 0.00640 -0.00731 3.10811 D37 3.14127 0.00001 0.00062 -0.00087 -0.00038 3.14089 D38 -0.00951 -0.00008 -0.00585 0.00014 -0.00562 -0.01513 D39 -0.00460 -0.00010 -0.00679 -0.00013 -0.00665 -0.01124 D40 3.09827 -0.00030 -0.02523 0.00448 -0.02036 3.07792 D41 -3.13706 -0.00001 -0.00037 -0.00112 -0.00148 -3.13854 D42 -0.03420 -0.00022 -0.01882 0.00348 -0.01519 -0.04938 D43 -3.13355 -0.00075 -0.01185 -0.04403 -0.05503 3.09461 D44 0.05606 -0.00033 0.02108 -0.04258 -0.02116 0.03490 D45 0.00651 0.00032 0.01844 0.01109 0.02998 0.03649 D46 -3.08707 0.00074 0.05137 0.01253 0.06385 -3.02322 D47 3.13842 0.00069 0.01341 0.04093 0.05603 -3.08874 D48 0.05099 0.00044 0.02703 0.02008 0.04864 0.09963 D49 -0.00181 -0.00026 -0.01308 -0.00786 -0.02162 -0.02343 D50 -3.08924 -0.00051 0.00054 -0.02871 -0.02901 -3.11825 D51 -0.00561 -0.00011 -0.00922 -0.00435 -0.01326 -0.01887 D52 -3.13897 -0.00005 -0.00146 -0.00582 -0.00718 3.13704 D53 3.08911 -0.00053 -0.04143 -0.00616 -0.04733 3.04179 D54 -0.04425 -0.00047 -0.03368 -0.00763 -0.04125 -0.08550 D55 -0.00011 -0.00016 -0.00582 -0.00575 -0.01167 -0.01178 D56 -3.14023 -0.00000 0.00470 -0.00184 0.00278 -3.13745 D57 3.13318 -0.00022 -0.01364 -0.00426 -0.01782 3.11536 D58 -0.00693 -0.00006 -0.00312 -0.00035 -0.00338 -0.01031 D59 0.00480 0.00022 0.01117 0.00898 0.02007 0.02487 D60 3.13312 0.00028 0.00875 0.01362 0.02251 -3.12756 D61 -3.13827 0.00007 0.00064 0.00507 0.00562 -3.13266 D62 -0.00996 0.00012 -0.00178 0.00972 0.00806 -0.00190 D63 -0.00383 -0.00001 -0.00156 -0.00212 -0.00344 -0.00727 D64 3.08366 0.00015 -0.01543 0.01791 0.00292 3.08658 D65 -3.13223 -0.00007 0.00083 -0.00671 -0.00586 -3.13809 D66 -0.04474 0.00010 -0.01304 0.01332 0.00051 -0.04423 D67 3.13049 0.00021 0.00509 0.01193 0.01733 -3.13536 D68 -0.01626 0.00035 0.00380 0.02101 0.02506 0.00880 D69 -0.00473 0.00016 -0.00270 0.01127 0.00854 0.00380 D70 3.13170 0.00030 -0.00399 0.02034 0.01627 -3.13522 D71 -3.12955 -0.00026 -0.00540 -0.01426 -0.01937 3.13426 D72 -0.01061 -0.00020 -0.00671 -0.01033 -0.01682 -0.02743 D73 0.00598 -0.00020 0.00243 -0.01351 -0.01111 -0.00513 D74 3.12491 -0.00014 0.00112 -0.00957 -0.00856 3.11636 D75 0.00112 -0.00004 0.00002 -0.00237 -0.00227 -0.00115 D76 -3.14011 0.00003 0.00192 0.00156 0.00348 -3.13663 D77 -3.13537 -0.00018 0.00129 -0.01133 -0.00991 3.13790 D78 0.00658 -0.00010 0.00319 -0.00740 -0.00417 0.00242 D79 0.00136 -0.00006 0.00296 -0.00457 -0.00161 -0.00025 D80 -3.13999 0.00004 0.00131 0.00181 0.00309 -3.13691 D81 -3.14060 -0.00013 0.00106 -0.00851 -0.00742 3.13517 D82 0.00124 -0.00004 -0.00060 -0.00214 -0.00272 -0.00148 D83 -0.00013 0.00002 -0.00324 0.00237 -0.00093 -0.00106 D84 -3.13796 0.00006 -0.00291 0.00462 0.00171 -3.13625 D85 3.14122 -0.00007 -0.00158 -0.00400 -0.00562 3.13560 D86 0.00339 -0.00003 -0.00125 -0.00175 -0.00299 0.00041 D87 -0.00360 0.00011 0.00053 0.00683 0.00738 0.00378 D88 -3.12269 0.00007 0.00192 0.00311 0.00510 -3.11758 D89 3.13425 0.00007 0.00021 0.00458 0.00477 3.13902 D90 0.01516 0.00003 0.00160 0.00087 0.00250 0.01766 Item Value Threshold Converged? Maximum Force 0.005081 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 1.373624 0.001800 NO RMS Displacement 0.327928 0.001200 NO Predicted change in Energy=-1.145829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.032080 -0.050831 0.004457 2 6 0 0.007868 -0.079693 1.822555 3 6 0 1.259831 0.008257 2.462667 4 6 0 1.351188 -0.114321 3.849317 5 6 0 0.197228 -0.350494 4.610447 6 6 0 -1.040869 -0.479646 3.973030 7 6 0 -1.134489 -0.351397 2.583014 8 1 0 -2.100608 -0.514768 2.092881 9 1 0 -1.936461 -0.693703 4.550850 10 1 0 0.267774 -0.449853 5.690808 11 1 0 2.320859 -0.036463 4.335083 12 1 0 2.160134 0.166028 1.874653 13 6 0 -1.690484 0.085392 -0.552681 14 6 0 -2.592356 1.058552 -0.103565 15 6 0 -3.883189 1.112682 -0.637327 16 6 0 -4.269786 0.210120 -1.636788 17 6 0 -3.354037 -0.739852 -2.111608 18 6 0 -2.068075 -0.806271 -1.568701 19 1 0 -1.361548 -1.570847 -1.890260 20 1 0 -3.643519 -1.434776 -2.896390 21 1 0 -5.272953 0.256217 -2.053482 22 1 0 -4.577918 1.868632 -0.279760 23 1 0 -2.271631 1.829355 0.609585 24 6 0 0.752471 1.558780 -0.497213 25 6 0 0.908937 2.670784 0.339550 26 6 0 1.466537 3.852243 -0.157382 27 6 0 1.873749 3.932738 -1.493397 28 6 0 1.720869 2.822706 -2.333796 29 6 0 1.165782 1.643997 -1.836197 30 1 0 1.066654 0.770670 -2.484131 31 1 0 2.038081 2.871236 -3.372771 32 1 0 2.311368 4.851110 -1.877384 33 1 0 1.585793 4.705603 0.505914 34 1 0 0.600644 2.623434 1.381470 35 8 0 0.765927 -1.184671 -0.639280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.818489 0.000000 3 C 2.748393 1.408861 0.000000 4 C 4.065345 2.431763 1.395051 0.000000 5 C 4.618681 2.807406 2.422970 1.402398 0.000000 6 C 4.133361 2.425768 2.795078 2.422953 1.398522 7 C 2.846081 1.398963 2.424171 2.799700 2.425687 8 H 3.020779 2.169801 3.420942 3.893625 3.412502 9 H 4.995810 3.406025 3.881950 3.411226 2.161937 10 H 5.705204 3.894605 3.408069 2.162742 1.087211 11 H 4.898268 3.415346 2.152607 1.087332 2.164313 12 H 2.841351 2.166874 1.086829 2.152275 3.406518 13 C 1.815540 2.924619 4.219317 5.354366 5.514648 14 C 2.851327 3.430263 4.746368 5.705475 5.655891 15 C 4.134608 4.755324 6.105766 7.002444 6.806601 16 C 4.611706 5.509026 6.886432 7.861168 7.700419 17 C 4.051947 5.216882 6.539988 7.619912 7.612431 18 C 2.730598 4.042038 5.290590 6.443995 6.597060 19 H 2.800464 4.228928 5.321012 6.513305 6.795457 20 H 4.882647 6.118604 7.405719 8.496779 8.501741 21 H 5.698488 6.559236 7.945713 8.880292 8.642854 22 H 5.001720 5.407877 6.712765 7.492375 7.186144 23 H 3.034529 3.211212 4.384237 5.234363 5.182075 24 C 1.833435 2.936044 3.379708 4.695748 5.481041 25 C 2.878950 3.252131 3.423419 4.502317 5.279698 26 C 4.161472 4.637671 4.656566 5.639199 6.481229 27 C 4.637255 5.529617 5.606148 6.722823 7.642887 28 C 4.071443 5.351033 5.580299 6.855193 7.785447 29 C 2.746949 4.206940 4.600513 5.954085 6.817280 30 H 2.817495 4.515717 5.008933 6.401307 7.235050 31 H 4.895732 6.310402 6.546347 7.844994 8.803412 32 H 5.724117 6.580919 6.587488 7.640194 8.580107 33 H 5.028832 5.207922 5.099038 5.870694 6.658786 34 H 3.061230 2.802292 2.905627 3.761501 4.408320 35 O 1.496168 2.802902 3.359925 4.651417 5.345924 6 7 8 9 10 6 C 0.000000 7 C 1.399056 0.000000 8 H 2.158527 1.095584 0.000000 9 H 1.087098 2.152373 2.469934 0.000000 10 H 2.159675 3.410927 4.307961 2.493516 0.000000 11 H 3.410089 3.886947 4.980523 4.313153 2.494802 12 H 3.881558 3.409405 4.320303 4.968224 4.303879 13 C 4.606878 3.214419 2.743609 5.168512 6.565243 14 C 4.625126 3.366160 2.746184 5.016391 6.635540 15 C 5.645324 4.479896 3.644204 5.828375 7.727697 16 C 6.509358 5.286976 4.375069 6.674441 8.643997 17 C 6.514697 5.207376 4.393117 6.811754 8.606934 18 C 5.645584 4.279629 3.673311 6.122001 7.634376 19 H 5.972580 4.642067 4.186517 6.525933 7.834788 20 H 7.407765 6.123137 5.302812 7.676237 9.487268 21 H 7.400735 6.244451 5.277359 7.460009 9.548415 22 H 6.009272 4.998120 4.176971 6.072697 8.031425 23 H 4.261341 3.153282 2.779268 4.691666 6.120637 24 C 5.230135 4.086219 4.375871 6.147111 6.523890 25 C 5.189327 4.282790 4.720091 6.095170 6.227794 26 C 6.489425 5.652052 6.071160 7.376548 7.358422 27 C 7.605653 6.634789 6.959684 8.512025 8.567325 28 C 7.636018 6.511759 6.733341 8.552165 8.787229 29 C 6.567060 5.366774 5.546820 7.475501 7.864250 30 H 6.906509 5.637377 5.712525 7.788071 8.304066 31 H 8.641130 7.478097 7.646379 9.554556 9.813872 32 H 8.595452 7.670408 8.001324 9.492692 9.463298 33 H 6.768091 6.106351 6.584853 7.610537 7.429604 34 H 4.363468 3.647467 4.201331 5.242639 5.303422 35 O 5.003496 3.832637 4.016279 5.872086 6.392036 11 12 13 14 15 11 H 0.000000 12 H 2.473975 0.000000 13 C 6.324235 4.552549 0.000000 14 C 6.711209 5.224567 1.400756 0.000000 15 C 8.033405 6.612711 2.422901 1.397885 0.000000 16 C 8.897226 7.326392 2.800651 2.425774 1.401071 17 C 8.617368 6.864181 2.424602 2.801188 2.425983 18 C 7.396621 5.538935 1.403544 2.428798 2.800800 19 H 7.393872 5.439995 2.154169 3.408945 3.889710 20 H 9.477514 7.681653 3.408552 3.888637 3.413261 21 H 9.928011 8.407684 3.887888 3.410501 2.161128 22 H 8.515825 7.276104 3.404660 2.151681 1.087181 23 H 6.200933 4.899754 2.174856 1.097991 2.159983 24 C 5.325009 3.089824 2.853415 3.404858 4.659183 25 C 5.028617 3.193091 3.773236 3.880037 5.132878 26 C 6.002844 4.265960 4.930741 4.927698 6.029520 27 C 7.065808 5.061015 5.328299 5.489869 6.467450 28 C 7.280712 4.996191 4.722562 5.166244 6.099808 29 C 6.499449 4.116252 3.497845 4.179516 5.216483 30 H 6.980413 4.534345 3.435392 4.374737 5.294205 31 H 8.242917 5.904955 5.442062 5.951006 6.755488 32 H 7.904632 6.004219 6.362526 6.447979 7.340717 33 H 6.139221 4.776091 5.762028 5.579370 6.642729 34 H 4.331053 2.951962 3.928342 3.853497 5.144189 35 O 5.336710 3.176170 2.766680 4.073954 5.185761 16 17 18 19 20 16 C 0.000000 17 C 1.402318 0.000000 18 C 2.425947 1.397447 0.000000 19 H 3.419640 2.170152 1.089567 0.000000 20 H 2.164368 1.087474 2.154019 2.497640 0.000000 21 H 1.087246 2.162815 3.411032 4.320173 2.494996 22 H 2.164979 3.414344 3.887903 4.976823 4.316521 23 H 3.414782 3.895808 3.425331 4.317273 4.982819 24 C 5.323588 4.975278 3.833671 4.025446 5.834565 25 C 6.064647 5.984443 4.959227 5.302696 6.931939 26 C 6.954071 6.938607 6.015568 6.356951 7.846489 27 C 7.184808 7.038823 6.164565 6.396412 7.824246 28 C 6.572623 6.204503 5.301976 5.385288 6.871631 29 C 5.625048 5.117358 4.066104 4.089687 5.807944 30 H 5.432292 4.686466 3.626470 3.425135 5.217248 31 H 7.062887 6.611009 5.799936 5.786831 7.144876 32 H 8.056567 7.963074 7.161060 7.398109 8.718452 33 H 7.686895 7.804251 6.930768 7.336368 8.753606 34 H 6.217319 6.257220 5.252471 5.669780 7.265127 35 O 5.319668 4.397695 3.006423 2.498046 4.959870 21 22 23 24 25 21 H 0.000000 22 H 2.495806 0.000000 23 H 4.309829 2.472132 0.000000 24 C 6.358017 5.343814 3.231626 0.000000 25 C 7.054963 5.579657 3.301050 1.400431 0.000000 26 C 7.870662 6.362792 4.319052 2.425974 1.397750 27 C 8.056417 6.881675 5.102051 2.808082 2.425508 28 C 7.455132 6.693582 5.058685 2.430708 2.798052 29 C 6.590178 5.955085 4.222797 1.403911 2.419532 30 H 6.375009 6.158406 4.672905 2.160480 3.407123 31 H 7.875917 7.371796 5.959723 3.412355 3.885418 32 H 8.869385 7.675275 6.026600 3.895443 3.411076 33 H 8.566793 6.830595 4.812824 3.406345 2.150884 34 H 7.204288 5.490621 3.078366 2.164715 1.087604 35 O 6.367433 6.165111 4.457665 2.747159 3.980337 26 27 28 29 30 26 C 0.000000 27 C 1.399013 0.000000 28 C 2.421034 1.400647 0.000000 29 C 2.790201 2.420137 1.394662 0.000000 30 H 3.881979 3.410517 2.159039 1.091946 0.000000 31 H 3.409951 2.164679 1.087404 2.151298 2.479058 32 H 2.160992 1.087366 2.161348 3.405825 4.308996 33 H 1.087385 2.162749 3.409912 3.877541 4.969263 34 H 2.151233 3.405868 3.885590 3.410580 4.311934 35 O 5.108187 5.305154 4.454477 3.097395 2.705045 31 32 33 34 35 31 H 0.000000 32 H 2.496151 0.000000 33 H 4.314355 2.495544 0.000000 34 H 4.972971 4.302238 2.464253 0.000000 35 O 5.053784 6.352318 6.056316 4.314211 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 -0.046114 -0.029411 0.902184 2 6 0 -1.711916 -0.367078 0.255667 3 6 0 -2.703216 0.585711 0.562926 4 6 0 -4.031988 0.359548 0.203227 5 6 0 -4.390498 -0.831039 -0.445382 6 6 0 -3.415039 -1.796510 -0.714101 7 6 0 -2.081219 -1.568391 -0.358795 8 1 0 -1.339901 -2.358541 -0.521324 9 1 0 -3.687936 -2.735867 -1.188354 10 1 0 -5.426366 -1.009945 -0.722870 11 1 0 -4.788530 1.104698 0.437081 12 1 0 -2.434425 1.498575 1.087929 13 6 0 1.075194 -1.247890 0.157763 14 6 0 1.172824 -1.496371 -1.217316 15 6 0 2.109640 -2.417409 -1.694963 16 6 0 2.966715 -3.075952 -0.803479 17 6 0 2.892871 -2.798845 0.569203 18 6 0 1.946718 -1.890233 1.050947 19 1 0 1.841994 -1.701849 2.118983 20 1 0 3.564003 -3.296764 1.265090 21 1 0 3.697336 -3.789131 -1.177204 22 1 0 2.175530 -2.607162 -2.763427 23 1 0 0.572859 -0.918267 -1.932454 24 6 0 0.510332 1.549053 0.153651 25 6 0 -0.075640 2.168122 -0.957474 26 6 0 0.441132 3.371318 -1.446321 27 6 0 1.546280 3.967001 -0.829031 28 6 0 2.134792 3.352545 0.283583 29 6 0 1.617140 2.152827 0.771224 30 1 0 2.060856 1.684247 1.652072 31 1 0 2.991082 3.808228 0.775081 32 1 0 1.944466 4.905263 -1.207815 33 1 0 -0.027681 3.842227 -2.307057 34 1 0 -0.937393 1.719812 -1.446639 35 8 0 0.057637 0.024649 2.393772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3459093 0.3117282 0.2030871 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1573.5709952987 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.97D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.993181 -0.017785 0.014938 0.114245 Ang= -13.39 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.54684461 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0080 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 -0.000711221 0.012352267 0.000373738 2 6 0.007285448 -0.003407820 0.000752499 3 6 -0.002945686 0.001274572 0.004188974 4 6 -0.002353549 -0.000486885 0.000503145 5 6 0.000168878 0.000469716 -0.003842486 6 6 0.002055800 0.000398560 -0.000380055 7 6 -0.005681898 -0.003525355 0.000260601 8 1 0.005821513 0.003656823 0.002785993 9 1 0.000577815 0.000170041 0.000347122 10 1 -0.000016251 0.000052452 -0.000413240 11 1 -0.000602258 -0.000120655 0.000117586 12 1 -0.000401937 0.000531604 0.000164559 13 6 -0.001490415 -0.004634658 -0.005101955 14 6 -0.000261750 0.007660085 -0.001225338 15 6 0.001290852 -0.001330380 -0.000671095 16 6 0.004775885 -0.001119052 0.000224947 17 6 -0.002299193 0.002097907 0.002168454 18 6 -0.005402679 -0.002598028 0.003298117 19 1 -0.000889390 0.003109763 -0.000353761 20 1 -0.000437081 0.000505253 0.000373623 21 1 0.000376055 0.000033109 0.000170609 22 1 -0.000370074 -0.000428691 -0.000674618 23 1 -0.002796277 -0.007350498 -0.001932200 24 6 0.002245317 -0.000520419 0.001280796 25 6 -0.001088862 0.001265986 -0.000157984 26 6 0.000598781 0.000194724 -0.001833429 27 6 -0.001202423 -0.002384649 0.001265671 28 6 -0.000350475 0.001115788 0.002147722 29 6 0.001217841 -0.001327253 -0.003113081 30 1 0.000664152 0.003014557 0.002594126 31 1 0.000034308 0.000499223 0.000578861 32 1 -0.000273160 -0.000265909 0.000333703 33 1 0.000255495 0.000154815 -0.000769445 34 1 0.000472182 -0.000437063 -0.000794454 35 8 0.001734259 -0.008619930 -0.002667703 ------------------------------------------------------------------- Cartesian Forces: Max 0.012352267 RMS 0.002750828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008530862 RMS 0.001870812 Search for a local minimum. Step number 5 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.36D-03 DEPred=-1.15D-02 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 1.4270D+00 3.6102D+00 Trust test= 5.55D-01 RLast= 1.20D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00563 0.00774 0.01076 0.01365 0.01433 Eigenvalues --- 0.01591 0.01757 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01767 Eigenvalues --- 0.01771 0.01776 0.01782 0.01868 0.02087 Eigenvalues --- 0.07740 0.08432 0.10293 0.15737 0.15960 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16015 0.16141 0.19198 0.20635 Eigenvalues --- 0.21992 0.21999 0.22000 0.22005 0.22013 Eigenvalues --- 0.22055 0.23259 0.23444 0.23584 0.23708 Eigenvalues --- 0.23938 0.24543 0.24849 0.25455 0.34734 Eigenvalues --- 0.34804 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34852 0.36223 0.38267 Eigenvalues --- 0.38283 0.38307 0.38440 0.38527 0.39334 Eigenvalues --- 0.41682 0.41783 0.41787 0.41789 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41828 Eigenvalues --- 0.41953 0.54649 0.73713 2.44015 RFO step: Lambda=-3.02176204D-03 EMin= 5.63200233D-03 Quartic linear search produced a step of -0.03097. Iteration 1 RMS(Cart)= 0.08655747 RMS(Int)= 0.00192484 Iteration 2 RMS(Cart)= 0.00323236 RMS(Int)= 0.00009688 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00009686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43645 0.00445 0.00106 0.01369 0.01475 3.45120 R2 3.43087 0.00796 0.00132 0.02068 0.02200 3.45287 R3 3.46469 0.00174 0.00051 0.00496 0.00547 3.47016 R4 2.82735 0.00853 0.00060 0.00661 0.00721 2.83456 R5 2.66236 -0.00130 -0.00005 0.00176 0.00170 2.66406 R6 2.64366 0.00091 0.00015 0.00359 0.00378 2.64744 R7 2.63627 -0.00176 -0.00007 0.00100 0.00089 2.63716 R8 2.05381 -0.00034 -0.00004 -0.00006 -0.00011 2.05370 R9 2.65015 -0.00422 -0.00025 -0.00327 -0.00356 2.64659 R10 2.05476 -0.00049 -0.00004 -0.00022 -0.00026 2.05451 R11 2.64282 -0.00372 -0.00018 -0.00231 -0.00249 2.64034 R12 2.05453 -0.00042 -0.00002 -0.00019 -0.00021 2.05432 R13 2.64383 -0.00194 -0.00009 0.00054 0.00050 2.64433 R14 2.05432 -0.00032 -0.00002 -0.00006 -0.00008 2.05423 R15 2.07035 -0.00693 -0.00060 -0.01223 -0.01283 2.05753 R16 2.64705 0.00071 0.00010 0.00265 0.00282 2.64987 R17 2.65231 -0.00071 0.00014 0.00203 0.00221 2.65453 R18 2.64162 -0.00239 -0.00005 -0.00080 -0.00083 2.64079 R19 2.07490 -0.00723 -0.00071 -0.01340 -0.01412 2.06079 R20 2.64764 -0.00378 -0.00030 -0.00127 -0.00160 2.64603 R21 2.05447 -0.00028 -0.00002 -0.00004 -0.00006 2.05441 R22 2.65000 -0.00577 -0.00025 -0.00587 -0.00619 2.64381 R23 2.05460 -0.00041 -0.00002 -0.00018 -0.00020 2.05440 R24 2.64079 -0.00130 -0.00019 0.00185 0.00163 2.64242 R25 2.05503 -0.00048 -0.00004 -0.00018 -0.00022 2.05481 R26 2.05898 -0.00265 -0.00021 -0.00301 -0.00323 2.05576 R27 2.64643 0.00028 0.00023 0.00288 0.00311 2.64955 R28 2.65301 0.00016 0.00004 0.00379 0.00383 2.65684 R29 2.64136 -0.00071 -0.00004 0.00225 0.00221 2.64358 R30 2.05527 -0.00088 -0.00020 -0.00112 -0.00131 2.05396 R31 2.64375 -0.00372 -0.00021 -0.00192 -0.00213 2.64162 R32 2.05486 -0.00032 -0.00003 -0.00009 -0.00012 2.05474 R33 2.64684 -0.00275 -0.00019 -0.00099 -0.00118 2.64566 R34 2.05482 -0.00045 -0.00003 -0.00026 -0.00029 2.05454 R35 2.63553 -0.00086 -0.00005 0.00213 0.00208 2.63761 R36 2.05490 -0.00052 -0.00003 -0.00035 -0.00038 2.05451 R37 2.06348 -0.00401 -0.00034 -0.00538 -0.00573 2.05775 A1 1.87063 0.00124 0.00275 0.00078 0.00351 1.87414 A2 1.86788 -0.00404 -0.00062 -0.00756 -0.00814 1.85974 A3 2.00939 -0.00079 -0.00216 -0.00468 -0.00689 2.00250 A4 1.79564 0.00398 0.00058 0.01429 0.01489 1.81053 A5 1.97164 -0.00285 -0.00109 -0.01363 -0.01486 1.95677 A6 1.93357 0.00285 0.00087 0.01283 0.01376 1.94732 A7 2.02798 0.00477 -0.00096 0.01744 0.01638 2.04437 A8 2.16208 -0.00219 0.00153 -0.00858 -0.00719 2.15489 A9 2.08378 -0.00246 -0.00044 -0.00585 -0.00630 2.07748 A10 2.09939 0.00095 0.00026 0.00364 0.00388 2.10327 A11 2.09366 -0.00057 -0.00012 -0.00190 -0.00201 2.09165 A12 2.09011 -0.00038 -0.00013 -0.00174 -0.00187 2.08824 A13 2.09483 0.00019 0.00004 -0.00053 -0.00054 2.09429 A14 2.08998 0.00030 -0.00005 0.00241 0.00238 2.09236 A15 2.09832 -0.00049 0.00002 -0.00184 -0.00180 2.09653 A16 2.09052 0.00072 -0.00009 0.00109 0.00098 2.09150 A17 2.09591 -0.00037 0.00006 -0.00063 -0.00059 2.09532 A18 2.09660 -0.00035 0.00002 -0.00025 -0.00025 2.09635 A19 2.09857 -0.00004 0.00004 -0.00036 -0.00026 2.09831 A20 2.10048 -0.00059 -0.00008 -0.00219 -0.00233 2.09815 A21 2.08405 0.00064 0.00004 0.00269 0.00267 2.08672 A22 2.09814 0.00067 0.00021 0.00299 0.00302 2.10116 A23 2.10117 -0.00091 0.00025 -0.00349 -0.00359 2.09758 A24 2.08268 0.00030 -0.00044 0.00254 0.00175 2.08443 A25 2.17076 -0.00212 0.00115 -0.00594 -0.00509 2.16566 A26 2.01499 0.00570 -0.00033 0.01503 0.01441 2.02939 A27 2.09468 -0.00352 -0.00073 -0.00658 -0.00728 2.08740 A28 2.09326 0.00121 0.00036 0.00302 0.00314 2.09640 A29 2.10353 -0.00100 0.00019 -0.00162 -0.00197 2.10156 A30 2.08352 -0.00010 -0.00049 0.00245 0.00141 2.08493 A31 2.09698 0.00004 0.00007 -0.00004 0.00009 2.09707 A32 2.08452 0.00082 0.00003 0.00318 0.00314 2.08766 A33 2.10159 -0.00086 -0.00009 -0.00299 -0.00315 2.09845 A34 2.09180 0.00077 -0.00014 0.00150 0.00133 2.09312 A35 2.09518 -0.00043 0.00007 -0.00065 -0.00059 2.09459 A36 2.09610 -0.00033 0.00007 -0.00068 -0.00063 2.09547 A37 2.09622 0.00017 0.00003 -0.00140 -0.00139 2.09483 A38 2.09834 -0.00069 0.00001 -0.00209 -0.00210 2.09624 A39 2.08857 0.00053 -0.00004 0.00361 0.00355 2.09212 A40 2.09278 0.00135 0.00043 0.00430 0.00464 2.09742 A41 2.07715 -0.00093 0.00036 -0.00351 -0.00342 2.07373 A42 2.11228 -0.00038 -0.00080 0.00077 -0.00029 2.11200 A43 2.18648 -0.00274 -0.00122 -0.00085 -0.00210 2.18438 A44 2.01522 0.00397 0.00156 0.00274 0.00427 2.01948 A45 2.08149 -0.00123 -0.00034 -0.00192 -0.00227 2.07922 A46 2.09823 0.00063 0.00020 0.00142 0.00163 2.09986 A47 2.10153 -0.00070 -0.00008 -0.00150 -0.00159 2.09994 A48 2.08342 0.00007 -0.00012 0.00009 -0.00004 2.08339 A49 2.09933 -0.00036 -0.00005 -0.00088 -0.00093 2.09839 A50 2.08315 0.00096 0.00017 0.00292 0.00309 2.08624 A51 2.10070 -0.00060 -0.00012 -0.00203 -0.00215 2.09854 A52 2.08934 0.00081 -0.00001 0.00121 0.00120 2.09054 A53 2.09783 -0.00063 0.00001 -0.00137 -0.00136 2.09647 A54 2.09600 -0.00018 0.00001 0.00016 0.00017 2.09617 A55 2.09343 0.00078 0.00011 0.00122 0.00133 2.09477 A56 2.10142 -0.00097 -0.00013 -0.00279 -0.00292 2.09850 A57 2.08831 0.00019 0.00002 0.00157 0.00159 2.08990 A58 2.10454 -0.00063 0.00009 -0.00106 -0.00096 2.10359 A59 2.08364 0.00017 0.00031 -0.00143 -0.00112 2.08252 A60 2.09482 0.00047 -0.00040 0.00245 0.00204 2.09686 D1 -2.99042 -0.00180 -0.00464 -0.02778 -0.03237 -3.02279 D2 0.29891 -0.00259 -0.00577 -0.05115 -0.05694 0.24197 D3 -1.07408 0.00148 -0.00303 -0.01456 -0.01756 -1.09164 D4 2.21525 0.00070 -0.00416 -0.03793 -0.04212 2.17312 D5 1.08330 0.00154 -0.00373 -0.00690 -0.01062 1.07268 D6 -1.91056 0.00076 -0.00486 -0.03027 -0.03518 -1.94574 D7 0.90854 0.00037 -0.01414 0.08513 0.07091 0.97945 D8 -2.31309 0.00099 -0.01162 0.12130 0.10970 -2.20339 D9 -1.05748 0.00268 -0.01486 0.08710 0.07215 -0.98533 D10 2.00407 0.00330 -0.01233 0.12327 0.11095 2.11502 D11 3.14018 -0.00175 -0.01569 0.06980 0.05412 -3.08888 D12 -0.08145 -0.00113 -0.01316 0.10596 0.09292 0.01147 D13 -0.26998 -0.00200 0.00176 -0.10191 -0.10016 -0.37014 D14 2.87396 -0.00183 0.00149 -0.08806 -0.08656 2.78740 D15 1.69808 -0.00043 0.00483 -0.09778 -0.09302 1.60506 D16 -1.44117 -0.00027 0.00456 -0.08393 -0.07942 -1.52059 D17 -2.47337 -0.00007 0.00432 -0.09921 -0.09483 -2.56820 D18 0.67057 0.00009 0.00405 -0.08536 -0.08124 0.58933 D19 -3.05118 -0.00001 -0.00076 0.00051 -0.00038 -3.05156 D20 0.08370 -0.00003 -0.00098 -0.00056 -0.00165 0.08205 D21 -0.05031 0.00072 0.00045 0.02241 0.02286 -0.02745 D22 3.08457 0.00070 0.00024 0.02134 0.02158 3.10615 D23 3.03506 0.00077 0.00068 0.00853 0.00900 3.04407 D24 -0.05353 -0.00051 0.00026 -0.03659 -0.03642 -0.08996 D25 0.04565 -0.00061 -0.00047 -0.01737 -0.01780 0.02786 D26 -3.04294 -0.00189 -0.00088 -0.06249 -0.06322 -3.10617 D27 0.02038 -0.00027 -0.00017 -0.01064 -0.01088 0.00950 D28 -3.13241 -0.00015 -0.00014 -0.00547 -0.00565 -3.13805 D29 -3.11451 -0.00025 0.00004 -0.00957 -0.00962 -3.12413 D30 0.01589 -0.00013 0.00007 -0.00441 -0.00438 0.01151 D31 0.01440 -0.00016 -0.00008 -0.00597 -0.00607 0.00833 D32 3.13765 0.00018 -0.00003 0.00700 0.00699 -3.13855 D33 -3.11595 -0.00029 -0.00011 -0.01119 -0.01134 -3.12729 D34 0.00730 0.00006 -0.00005 0.00179 0.00172 0.00901 D35 -0.01905 0.00028 0.00006 0.01103 0.01114 -0.00792 D36 3.10811 0.00062 0.00023 0.02215 0.02239 3.13050 D37 3.14089 -0.00006 0.00001 -0.00195 -0.00193 3.13897 D38 -0.01513 0.00028 0.00017 0.00917 0.00933 -0.00580 D39 -0.01124 0.00006 0.00021 0.00062 0.00082 -0.01042 D40 3.07792 0.00130 0.00063 0.04509 0.04575 3.12366 D41 -3.13854 -0.00026 0.00005 -0.01035 -0.01032 3.13433 D42 -0.04938 0.00097 0.00047 0.03412 0.03461 -0.01477 D43 3.09461 0.00041 0.00170 0.01672 0.01816 3.11277 D44 0.03490 -0.00121 0.00066 -0.03808 -0.03759 -0.00269 D45 0.03649 -0.00064 -0.00093 -0.02193 -0.02278 0.01371 D46 -3.02322 -0.00226 -0.00198 -0.07673 -0.07853 -3.10175 D47 -3.08874 -0.00009 -0.00174 -0.01362 -0.01553 -3.10426 D48 0.09963 -0.00112 -0.00151 -0.05130 -0.05294 0.04670 D49 -0.02343 0.00054 0.00067 0.02082 0.02147 -0.00196 D50 -3.11825 -0.00048 0.00090 -0.01686 -0.01593 -3.13418 D51 -0.01887 0.00015 0.00041 0.00453 0.00493 -0.01393 D52 3.13704 -0.00020 0.00022 -0.00699 -0.00678 3.13025 D53 3.04179 0.00171 0.00147 0.05850 0.05999 3.10177 D54 -0.08550 0.00136 0.00128 0.04698 0.04827 -0.03723 D55 -0.01178 0.00031 0.00036 0.01369 0.01410 0.00232 D56 -3.13745 -0.00004 -0.00009 0.00146 0.00139 -3.13606 D57 3.11536 0.00068 0.00055 0.02538 0.02595 3.14131 D58 -0.01031 0.00032 0.00010 0.01315 0.01323 0.00292 D59 0.02487 -0.00041 -0.00062 -0.01481 -0.01543 0.00944 D60 -3.12756 -0.00005 -0.00070 -0.00208 -0.00284 -3.13040 D61 -3.13266 -0.00005 -0.00017 -0.00257 -0.00271 -3.13537 D62 -0.00190 0.00030 -0.00025 0.01016 0.00988 0.00797 D63 -0.00727 0.00002 0.00011 -0.00236 -0.00233 -0.00961 D64 3.08658 0.00105 -0.00009 0.03598 0.03583 3.12241 D65 -3.13809 -0.00032 0.00018 -0.01498 -0.01485 3.13024 D66 -0.04423 0.00070 -0.00002 0.02336 0.02331 -0.02093 D67 -3.13536 0.00027 -0.00054 0.01452 0.01395 -3.12141 D68 0.00880 0.00033 -0.00078 0.01503 0.01422 0.02302 D69 0.00380 0.00011 -0.00026 0.00019 -0.00007 0.00374 D70 -3.13522 0.00017 -0.00050 0.00070 0.00021 -3.13501 D71 3.13426 -0.00028 0.00060 -0.01370 -0.01312 3.12115 D72 -0.02743 -0.00034 0.00052 -0.01581 -0.01531 -0.04274 D73 -0.00513 -0.00012 0.00034 -0.00074 -0.00039 -0.00553 D74 3.11636 -0.00018 0.00027 -0.00285 -0.00258 3.11378 D75 -0.00115 -0.00001 0.00007 0.00067 0.00074 -0.00041 D76 -3.13663 -0.00002 -0.00011 -0.00026 -0.00037 -3.13700 D77 3.13790 -0.00007 0.00031 0.00017 0.00046 3.13836 D78 0.00242 -0.00009 0.00013 -0.00076 -0.00064 0.00178 D79 -0.00025 -0.00009 0.00005 -0.00099 -0.00094 -0.00119 D80 -3.13691 -0.00004 -0.00010 -0.00177 -0.00187 -3.13877 D81 3.13517 -0.00006 0.00023 -0.00004 0.00019 3.13536 D82 -0.00148 -0.00002 0.00008 -0.00082 -0.00074 -0.00222 D83 -0.00106 0.00007 0.00003 0.00044 0.00047 -0.00059 D84 -3.13625 0.00009 -0.00005 0.00051 0.00046 -3.13579 D85 3.13560 0.00003 0.00017 0.00122 0.00139 3.13700 D86 0.00041 0.00004 0.00009 0.00129 0.00138 0.00179 D87 0.00378 0.00004 -0.00023 0.00043 0.00020 0.00398 D88 -3.11758 0.00010 -0.00016 0.00260 0.00244 -3.11514 D89 3.13902 0.00001 -0.00015 0.00034 0.00019 3.13922 D90 0.01766 0.00008 -0.00008 0.00251 0.00243 0.02010 Item Value Threshold Converged? Maximum Force 0.008531 0.000450 NO RMS Force 0.001871 0.000300 NO Maximum Displacement 0.348474 0.001800 NO RMS Displacement 0.086232 0.001200 NO Predicted change in Energy=-1.738702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.040952 -0.038124 -0.034039 2 6 0 0.034583 -0.090972 1.791479 3 6 0 1.285159 -0.042829 2.440455 4 6 0 1.370329 -0.186437 3.825954 5 6 0 0.208921 -0.391503 4.581285 6 6 0 -1.031992 -0.461688 3.943013 7 6 0 -1.118645 -0.318359 2.553755 8 1 0 -2.090241 -0.392057 2.067909 9 1 0 -1.936243 -0.630961 4.522119 10 1 0 0.273848 -0.500663 5.660940 11 1 0 2.339745 -0.144355 4.316321 12 1 0 2.191549 0.099745 1.858040 13 6 0 -1.697158 0.091842 -0.582374 14 6 0 -2.576753 1.104206 -0.172822 15 6 0 -3.881542 1.143521 -0.671661 16 6 0 -4.310821 0.182341 -1.594956 17 6 0 -3.432345 -0.821399 -2.016989 18 6 0 -2.130679 -0.871163 -1.508607 19 1 0 -1.440039 -1.654930 -1.812191 20 1 0 -3.759380 -1.563101 -2.741744 21 1 0 -5.324781 0.218163 -1.985435 22 1 0 -4.559939 1.925833 -0.340521 23 1 0 -2.242724 1.879970 0.516998 24 6 0 0.769831 1.579306 -0.508134 25 6 0 0.834833 2.709185 0.319497 26 6 0 1.392621 3.901016 -0.155257 27 6 0 1.890380 3.974614 -1.459442 28 6 0 1.830637 2.849893 -2.291004 29 6 0 1.276166 1.659816 -1.817257 30 1 0 1.251058 0.776781 -2.453931 31 1 0 2.220461 2.897278 -3.304808 32 1 0 2.325889 4.901018 -1.825696 33 1 0 1.440496 4.768256 0.498859 34 1 0 0.454744 2.666658 1.336894 35 8 0 0.756928 -1.179953 -0.692486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.826294 0.000000 3 C 2.769692 1.409762 0.000000 4 C 4.085191 2.435656 1.395523 0.000000 5 C 4.631880 2.811358 2.421367 1.400516 0.000000 6 C 4.140961 2.429838 2.793263 2.420870 1.397205 7 C 2.849539 1.400965 2.422195 2.798371 2.424595 8 H 3.014206 2.163780 3.413807 3.886971 3.406348 9 H 5.001933 3.410592 3.880291 3.408176 2.159298 10 H 5.718476 3.898439 3.406448 2.160597 1.087100 11 H 4.921520 3.419276 2.154375 1.087197 2.161411 12 H 2.867759 2.166404 1.086774 2.151508 3.404145 13 C 1.827180 2.944066 4.248511 5.377756 5.525408 14 C 2.859468 3.479368 4.802007 5.765017 5.709523 15 C 4.145938 4.788221 6.147153 7.041269 6.832395 16 C 4.628498 5.515902 6.902915 7.861152 7.674849 17 C 4.075464 5.201687 6.536806 7.590049 7.548566 18 C 2.753958 4.023385 5.286698 6.417433 6.541452 19 H 2.822981 4.196059 5.301941 6.468641 6.722489 20 H 4.909149 6.091915 7.390114 8.446524 8.411112 21 H 5.715305 6.563796 7.959141 8.874707 8.609027 22 H 5.011911 5.451839 6.765695 7.549124 7.234379 23 H 3.032804 3.270327 4.454526 5.317271 5.261994 24 C 1.836331 2.935752 3.404565 4.718344 5.486429 25 C 2.881482 3.263128 3.503547 4.578932 5.307435 26 C 4.166356 4.644353 4.722625 5.705945 6.500899 27 C 4.642653 5.526433 5.631638 6.746867 7.640724 28 C 4.078910 5.342393 5.572441 6.844586 7.769490 29 C 2.754745 4.198781 4.585542 5.938295 6.803548 30 H 2.825651 4.500702 4.962655 6.354445 7.207302 31 H 4.905586 6.299194 6.521278 7.815356 8.777975 32 H 5.729406 6.576778 6.612473 7.663971 8.575648 33 H 5.034282 5.221068 5.190421 5.968540 6.693736 34 H 3.060477 2.826252 3.041177 3.895364 4.465294 35 O 1.499983 2.806732 3.374522 4.666866 5.360469 6 7 8 9 10 6 C 0.000000 7 C 1.399318 0.000000 8 H 2.154241 1.088796 0.000000 9 H 1.087054 2.154216 2.470615 0.000000 10 H 2.158243 3.409820 4.302393 2.489658 0.000000 11 H 3.407150 3.885534 4.974081 4.308504 2.490559 12 H 3.879889 3.408257 4.315048 4.966882 4.301176 13 C 4.607382 3.215314 2.722622 5.160955 6.573804 14 C 4.666735 3.403527 2.737951 5.046141 6.688371 15 C 5.656134 4.491548 3.615523 5.823086 7.750641 16 C 6.467967 5.258563 4.321746 6.612011 8.610094 17 C 6.435271 5.147617 4.321108 6.710777 8.531667 18 C 5.576284 4.222865 3.608691 6.038639 7.571092 19 H 5.891749 4.577248 4.131923 6.435699 7.753543 20 H 7.303269 6.046914 5.223996 7.546948 9.380874 21 H 7.350968 6.211576 5.221514 7.385896 9.504126 22 H 6.041136 5.025508 4.156027 6.088206 8.079042 23 H 4.322825 3.200716 2.755120 4.737056 6.201668 24 C 5.217753 4.067265 4.324614 6.124669 6.529146 25 C 5.164237 4.239576 4.607679 6.041314 6.256903 26 C 6.458154 5.607881 5.958462 7.314233 7.379334 27 C 7.576778 6.602242 6.881524 8.463654 8.563943 28 C 7.617361 6.496751 6.699526 8.527860 8.768309 29 C 6.558131 5.362279 5.535106 7.466922 7.848295 30 H 6.904131 5.647278 5.742604 7.797815 8.272723 31 H 8.625081 7.470791 7.633346 9.538735 9.783657 32 H 8.562243 7.634547 7.917008 9.437337 9.457206 33 H 6.732586 6.053549 6.446461 7.532632 7.467909 34 H 4.334604 3.587008 4.045624 5.170761 5.363023 35 O 5.020358 3.846843 4.043134 5.894631 6.407872 11 12 13 14 15 11 H 0.000000 12 H 2.474811 0.000000 13 C 6.352132 4.591048 0.000000 14 C 6.773718 5.279209 1.402249 0.000000 15 C 8.077313 6.661178 2.426012 1.397448 0.000000 16 C 8.903928 7.362799 2.804416 2.424725 1.400221 17 C 8.595710 6.891483 2.429610 2.800169 2.423344 18 C 7.378531 5.564048 1.404716 2.425982 2.797311 19 H 7.357123 5.453248 2.151691 3.404774 3.884980 20 H 9.435488 7.703027 3.413865 3.887479 3.409688 21 H 9.929174 8.442839 3.891553 3.409149 2.159914 22 H 8.577732 7.331498 3.408450 2.153188 1.087147 23 H 6.287429 4.962899 2.168793 1.090522 2.154296 24 C 5.358265 3.131959 2.881683 3.396731 4.674604 25 C 5.136346 3.319182 3.751644 3.802269 5.067335 26 C 6.103858 4.375079 4.923308 4.855757 5.973880 27 C 7.108254 5.109893 5.358694 5.463507 6.476941 28 C 7.271964 4.990806 4.792870 5.192225 6.177618 29 C 6.481281 4.096285 3.581080 4.225855 5.308569 30 H 6.918818 4.464975 3.558630 4.467975 5.445601 31 H 8.206544 5.872140 5.534425 6.003141 6.873395 32 H 7.948608 6.053114 6.392099 6.417450 7.347297 33 H 6.286129 4.920005 5.734351 5.478568 6.544685 34 H 4.509102 3.142790 3.865740 3.729674 5.015736 35 O 5.354056 3.193892 2.766247 4.074416 5.187906 16 17 18 19 20 16 C 0.000000 17 C 1.399045 0.000000 18 C 2.422880 1.398308 0.000000 19 H 3.415281 2.169332 1.087859 0.000000 20 H 2.160042 1.087356 2.156866 2.500368 0.000000 21 H 1.087139 2.159397 3.408267 4.316214 2.489053 22 H 2.162275 3.410176 3.884446 4.972068 4.310386 23 H 3.408712 3.890204 3.418240 4.308706 4.977388 24 C 5.380122 5.069350 3.926666 4.128484 5.947898 25 C 6.043825 6.011073 4.995510 5.363268 6.980718 26 C 6.959204 7.003395 6.084315 6.452746 7.942896 27 C 7.270116 7.186376 6.297054 6.550412 8.014386 28 C 6.731851 6.422807 5.490940 5.587488 7.136243 29 C 5.783319 5.326012 4.255316 4.285481 6.049678 30 H 5.659125 4.967833 3.878853 3.683349 5.537362 31 H 7.276820 6.887761 6.029917 6.029077 7.481345 32 H 8.146476 8.120339 7.299289 7.560612 8.924935 33 H 7.648027 7.830601 6.970384 7.409167 8.810579 34 H 6.121942 6.206813 5.224697 5.673012 7.230836 35 O 5.324695 4.408274 3.016567 2.511177 4.974263 21 22 23 24 25 21 H 0.000000 22 H 2.491358 0.000000 23 H 4.303818 2.471220 0.000000 24 C 6.417119 5.343653 3.196370 0.000000 25 C 7.032691 5.491159 3.193424 1.402079 0.000000 26 C 7.876321 6.274443 4.213345 2.429552 1.398921 27 C 8.151450 6.859745 5.037499 2.810359 2.424895 28 C 7.630162 6.745201 5.041617 2.432761 2.797525 29 C 6.758635 6.025914 4.228451 1.405937 2.421088 30 H 6.616132 6.289238 4.716986 2.159109 3.405779 31 H 8.114744 7.463546 5.963316 3.415078 3.884705 32 H 8.971477 7.646705 5.957111 3.897570 3.410167 33 H 8.523147 6.692469 4.680666 3.410752 2.153781 34 H 7.101824 5.339437 2.927019 2.164658 1.086909 35 O 6.372882 6.167565 4.452403 2.765441 4.019399 26 27 28 29 30 26 C 0.000000 27 C 1.397884 0.000000 28 C 2.420358 1.400023 0.000000 29 C 2.792629 2.421483 1.395764 0.000000 30 H 3.881338 3.409381 2.158761 1.088915 0.000000 31 H 3.407709 2.162171 1.087201 2.153094 2.481983 32 H 2.159019 1.087214 2.160764 3.406960 4.308047 33 H 1.087320 2.160371 3.408176 3.879922 4.968574 34 H 2.151689 3.404599 3.884366 3.411324 4.310000 35 O 5.148685 5.333151 4.466292 3.098226 2.678742 31 32 33 34 35 31 H 0.000000 32 H 2.492762 0.000000 33 H 4.310079 2.491004 0.000000 34 H 4.971553 4.300643 2.467940 0.000000 35 O 5.058652 6.381537 6.104732 4.359600 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 -0.029211 -0.016985 0.906848 2 6 0 -1.688992 -0.420976 0.260883 3 6 0 -2.738130 0.462723 0.586173 4 6 0 -4.052267 0.167057 0.221331 5 6 0 -4.338428 -1.020675 -0.463396 6 6 0 -3.306982 -1.911701 -0.770600 7 6 0 -1.988939 -1.616609 -0.404847 8 1 0 -1.197639 -2.327937 -0.635785 9 1 0 -3.523559 -2.840214 -1.292754 10 1 0 -5.361386 -1.250617 -0.750569 11 1 0 -4.853097 0.857405 0.474490 12 1 0 -2.524653 1.378096 1.131697 13 6 0 1.147942 -1.202282 0.166599 14 6 0 1.309466 -1.391382 -1.213420 15 6 0 2.260518 -2.297388 -1.690401 16 6 0 3.067423 -3.007623 -0.793133 17 6 0 2.919323 -2.811883 0.584212 18 6 0 1.958744 -1.916330 1.064354 19 1 0 1.817846 -1.765029 2.132387 20 1 0 3.551503 -3.354132 1.283253 21 1 0 3.810094 -3.708058 -1.166900 22 1 0 2.371579 -2.445434 -2.761680 23 1 0 0.713002 -0.816799 -1.922873 24 6 0 0.445229 1.592401 0.160595 25 6 0 -0.104378 2.132428 -1.010784 26 6 0 0.350886 3.359965 -1.503599 27 6 0 1.357816 4.058521 -0.831148 28 6 0 1.910019 3.526429 0.340182 29 6 0 1.454762 2.302730 0.833598 30 1 0 1.865431 1.898907 1.757726 31 1 0 2.689717 4.066028 0.872075 32 1 0 1.708452 5.013654 -1.214306 33 1 0 -0.087275 3.769067 -2.410746 34 1 0 -0.890035 1.602604 -1.543139 35 8 0 0.070515 0.018102 2.403100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3375016 0.3135851 0.2025397 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1569.8105023633 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.91D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.001491 0.004846 -0.020440 Ang= -2.41 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.54900114 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0081 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 -0.001524216 0.008218239 -0.000655394 2 6 0.004605641 -0.002309130 0.001958078 3 6 -0.002328121 0.000406972 0.001738569 4 6 -0.002042275 -0.000084331 -0.000765104 5 6 -0.000084770 0.000462513 -0.002541594 6 6 0.001518430 0.000556823 -0.000946140 7 6 -0.001935170 -0.000176618 0.001198108 8 1 0.002206198 0.000511728 0.000941874 9 1 0.000363451 -0.000095043 0.000009754 10 1 -0.000023527 -0.000147447 -0.000294649 11 1 -0.000377727 0.000036704 -0.000241931 12 1 -0.000205883 0.000226458 0.000005168 13 6 -0.001964172 -0.004440909 -0.002014284 14 6 -0.001269840 0.002210213 -0.001279798 15 6 0.001020901 -0.001212554 -0.000200358 16 6 0.002725818 -0.000441352 0.000908678 17 6 0.000177793 0.001920780 0.001415987 18 6 -0.002181519 0.000293992 0.001517842 19 1 -0.000560100 0.001483909 -0.000058374 20 1 0.000006412 0.000097624 0.000580913 21 1 0.000251442 0.000141717 0.000108325 22 1 0.000002501 -0.000101903 -0.000601248 23 1 -0.000839533 -0.002223561 -0.000788718 24 6 0.002333995 -0.000260314 -0.000915792 25 6 -0.000764997 0.000731945 -0.000879644 26 6 -0.000110328 -0.001069320 -0.000865742 27 6 -0.001033750 -0.002233924 0.000590603 28 6 -0.000665938 0.000488543 0.002157543 29 6 0.001259420 0.000282777 -0.000504657 30 1 0.000101121 0.001392293 0.001447462 31 1 -0.000032628 0.000189388 0.000394177 32 1 -0.000159609 -0.000226658 0.000192913 33 1 0.000139301 -0.000090662 -0.000428186 34 1 0.000488813 -0.000480196 -0.000011473 35 8 0.000902863 -0.004058698 -0.001172908 ------------------------------------------------------------------- Cartesian Forces: Max 0.008218239 RMS 0.001551582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004035431 RMS 0.001083818 Search for a local minimum. Step number 6 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.16D-03 DEPred=-1.74D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 2.4000D+00 1.1172D+00 Trust test= 1.24D+00 RLast= 3.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00777 0.01052 0.01365 0.01406 Eigenvalues --- 0.01594 0.01747 0.01757 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01766 0.01781 0.01936 0.02279 Eigenvalues --- 0.07675 0.08488 0.09906 0.15750 0.15980 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16029 0.16032 0.16157 0.18338 0.20624 Eigenvalues --- 0.21992 0.21997 0.22000 0.22004 0.22013 Eigenvalues --- 0.22065 0.23135 0.23461 0.23611 0.23634 Eigenvalues --- 0.23899 0.24176 0.24903 0.25940 0.34701 Eigenvalues --- 0.34795 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34837 0.34850 0.35526 0.38266 Eigenvalues --- 0.38275 0.38300 0.38456 0.38588 0.39538 Eigenvalues --- 0.41688 0.41719 0.41787 0.41789 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41898 Eigenvalues --- 0.42263 0.49256 0.69600 2.44415 RFO step: Lambda=-1.11900640D-03 EMin= 4.51338060D-03 Quartic linear search produced a step of 0.73850. Iteration 1 RMS(Cart)= 0.13276481 RMS(Int)= 0.00462702 Iteration 2 RMS(Cart)= 0.00808534 RMS(Int)= 0.00013305 Iteration 3 RMS(Cart)= 0.00002186 RMS(Int)= 0.00013251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45120 0.00107 0.01089 -0.00317 0.00772 3.45892 R2 3.45287 0.00246 0.01624 -0.00361 0.01263 3.46550 R3 3.47016 -0.00081 0.00404 -0.00931 -0.00527 3.46489 R4 2.83456 0.00404 0.00532 0.00149 0.00681 2.84137 R5 2.66406 -0.00285 0.00126 -0.00719 -0.00591 2.65815 R6 2.64744 -0.00023 0.00279 -0.00091 0.00194 2.64938 R7 2.63716 -0.00246 0.00066 -0.00479 -0.00417 2.63299 R8 2.05370 -0.00014 -0.00008 0.00031 0.00023 2.05394 R9 2.64659 -0.00253 -0.00263 -0.00151 -0.00420 2.64240 R10 2.05451 -0.00044 -0.00019 -0.00079 -0.00098 2.05353 R11 2.64034 -0.00258 -0.00184 -0.00221 -0.00407 2.63627 R12 2.05432 -0.00028 -0.00016 -0.00021 -0.00037 2.05395 R13 2.64433 -0.00240 0.00037 -0.00430 -0.00390 2.64043 R14 2.05423 -0.00028 -0.00006 -0.00042 -0.00048 2.05376 R15 2.05753 -0.00242 -0.00947 0.00131 -0.00816 2.04937 R16 2.64987 0.00000 0.00208 -0.00019 0.00197 2.65183 R17 2.65453 -0.00260 0.00164 -0.00750 -0.00581 2.64872 R18 2.64079 -0.00245 -0.00061 -0.00452 -0.00510 2.63569 R19 2.06079 -0.00234 -0.01042 0.00164 -0.00879 2.05200 R20 2.64603 -0.00288 -0.00119 -0.00238 -0.00362 2.64242 R21 2.05441 -0.00026 -0.00005 -0.00041 -0.00046 2.05395 R22 2.64381 -0.00291 -0.00457 -0.00130 -0.00594 2.63787 R23 2.05440 -0.00027 -0.00015 -0.00017 -0.00032 2.05408 R24 2.64242 -0.00223 0.00120 -0.00431 -0.00314 2.63928 R25 2.05481 -0.00046 -0.00016 -0.00086 -0.00103 2.05378 R26 2.05576 -0.00141 -0.00238 -0.00094 -0.00333 2.05243 R27 2.64955 -0.00123 0.00230 -0.00363 -0.00132 2.64822 R28 2.65684 -0.00173 0.00283 -0.00448 -0.00165 2.65519 R29 2.64358 -0.00217 0.00163 -0.00522 -0.00358 2.64000 R30 2.05396 -0.00016 -0.00097 0.00100 0.00003 2.05399 R31 2.64162 -0.00245 -0.00158 -0.00176 -0.00333 2.63828 R32 2.05474 -0.00032 -0.00009 -0.00065 -0.00075 2.05399 R33 2.64566 -0.00238 -0.00087 -0.00324 -0.00412 2.64154 R34 2.05454 -0.00032 -0.00021 -0.00037 -0.00058 2.05396 R35 2.63761 -0.00178 0.00154 -0.00338 -0.00184 2.63577 R36 2.05451 -0.00037 -0.00028 -0.00046 -0.00074 2.05377 R37 2.05775 -0.00198 -0.00423 -0.00140 -0.00563 2.05212 A1 1.87414 0.00007 0.00259 -0.01159 -0.00887 1.86526 A2 1.85974 -0.00299 -0.00601 -0.01362 -0.01952 1.84022 A3 2.00250 -0.00011 -0.00509 0.00213 -0.00302 1.99949 A4 1.81053 0.00317 0.01099 0.01797 0.02887 1.83940 A5 1.95677 -0.00125 -0.01098 0.00144 -0.00995 1.94683 A6 1.94732 0.00134 0.01016 0.00412 0.01423 1.96155 A7 2.04437 0.00124 0.01210 0.00518 0.01694 2.06130 A8 2.15489 -0.00090 -0.00531 -0.00728 -0.01300 2.14189 A9 2.07748 -0.00029 -0.00465 0.00464 -0.00023 2.07725 A10 2.10327 0.00001 0.00286 -0.00279 0.00008 2.10335 A11 2.09165 -0.00013 -0.00149 0.00076 -0.00074 2.09091 A12 2.08824 0.00011 -0.00138 0.00207 0.00068 2.08892 A13 2.09429 0.00025 -0.00040 0.00071 0.00024 2.09453 A14 2.09236 -0.00018 0.00176 -0.00182 -0.00004 2.09232 A15 2.09653 -0.00007 -0.00133 0.00110 -0.00020 2.09633 A16 2.09150 0.00035 0.00072 0.00116 0.00181 2.09331 A17 2.09532 -0.00015 -0.00043 -0.00041 -0.00083 2.09449 A18 2.09635 -0.00020 -0.00019 -0.00079 -0.00097 2.09538 A19 2.09831 -0.00026 -0.00019 -0.00148 -0.00164 2.09667 A20 2.09815 -0.00008 -0.00172 0.00067 -0.00108 2.09706 A21 2.08672 0.00035 0.00197 0.00078 0.00272 2.08944 A22 2.10116 -0.00007 0.00223 -0.00202 0.00009 2.10125 A23 2.09758 -0.00017 -0.00265 -0.00029 -0.00325 2.09433 A24 2.08443 0.00024 0.00129 0.00219 0.00317 2.08760 A25 2.16566 -0.00121 -0.00376 -0.00829 -0.01238 2.15329 A26 2.02939 0.00222 0.01064 0.00433 0.01466 2.04405 A27 2.08740 -0.00101 -0.00538 0.00355 -0.00180 2.08560 A28 2.09640 0.00049 0.00232 -0.00043 0.00165 2.09805 A29 2.10156 -0.00041 -0.00146 -0.00095 -0.00295 2.09861 A30 2.08493 -0.00008 0.00104 0.00110 0.00159 2.08652 A31 2.09707 -0.00041 0.00007 -0.00268 -0.00254 2.09453 A32 2.08766 0.00061 0.00232 0.00228 0.00455 2.09220 A33 2.09845 -0.00019 -0.00232 0.00037 -0.00201 2.09644 A34 2.09312 0.00038 0.00098 0.00141 0.00235 2.09547 A35 2.09459 -0.00032 -0.00044 -0.00175 -0.00219 2.09239 A36 2.09547 -0.00006 -0.00046 0.00030 -0.00017 2.09530 A37 2.09483 0.00038 -0.00103 0.00110 0.00004 2.09487 A38 2.09624 -0.00021 -0.00155 0.00106 -0.00051 2.09573 A39 2.09212 -0.00017 0.00262 -0.00215 0.00045 2.09257 A40 2.09742 0.00018 0.00343 -0.00291 0.00041 2.09783 A41 2.07373 -0.00024 -0.00253 -0.00023 -0.00305 2.07068 A42 2.11200 0.00007 -0.00021 0.00310 0.00259 2.11459 A43 2.18438 -0.00367 -0.00155 -0.01231 -0.01390 2.17048 A44 2.01948 0.00342 0.00315 0.00746 0.01057 2.03006 A45 2.07922 0.00025 -0.00168 0.00488 0.00318 2.08239 A46 2.09986 0.00003 0.00120 -0.00189 -0.00070 2.09916 A47 2.09994 -0.00036 -0.00118 -0.00060 -0.00180 2.09814 A48 2.08339 0.00033 -0.00003 0.00246 0.00240 2.08579 A49 2.09839 -0.00040 -0.00069 -0.00145 -0.00213 2.09626 A50 2.08624 0.00053 0.00228 0.00091 0.00318 2.08942 A51 2.09854 -0.00014 -0.00159 0.00052 -0.00108 2.09747 A52 2.09054 0.00056 0.00088 0.00203 0.00291 2.09345 A53 2.09647 -0.00039 -0.00101 -0.00124 -0.00225 2.09422 A54 2.09617 -0.00018 0.00013 -0.00081 -0.00069 2.09548 A55 2.09477 0.00030 0.00099 -0.00013 0.00085 2.09561 A56 2.09850 -0.00039 -0.00216 -0.00028 -0.00244 2.09606 A57 2.08990 0.00009 0.00117 0.00041 0.00159 2.09149 A58 2.10359 -0.00074 -0.00071 -0.00348 -0.00419 2.09939 A59 2.08252 0.00006 -0.00083 -0.00217 -0.00300 2.07952 A60 2.09686 0.00068 0.00151 0.00570 0.00721 2.10407 D1 -3.02279 -0.00083 -0.02391 0.01583 -0.00808 -3.03087 D2 0.24197 -0.00140 -0.04205 -0.00873 -0.05085 0.19113 D3 -1.09164 0.00146 -0.01297 0.02510 0.01214 -1.07950 D4 2.17312 0.00089 -0.03111 0.00054 -0.03063 2.14250 D5 1.07268 0.00084 -0.00784 0.02154 0.01380 1.08648 D6 -1.94574 0.00027 -0.02598 -0.00302 -0.02897 -1.97471 D7 0.97945 0.00023 0.05236 0.07266 0.12488 1.10433 D8 -2.20339 0.00030 0.08101 0.06083 0.14182 -2.06157 D9 -0.98533 0.00216 0.05329 0.08456 0.13773 -0.84760 D10 2.11502 0.00223 0.08194 0.07274 0.15466 2.26968 D11 -3.08888 -0.00074 0.03997 0.06779 0.10786 -2.98102 D12 0.01147 -0.00067 0.06862 0.05597 0.12479 0.13626 D13 -0.37014 -0.00105 -0.07397 -0.07461 -0.14855 -0.51868 D14 2.78740 -0.00108 -0.06393 -0.07613 -0.14003 2.64737 D15 1.60506 -0.00080 -0.06870 -0.08519 -0.15416 1.45090 D16 -1.52059 -0.00083 -0.05865 -0.08671 -0.14564 -1.66623 D17 -2.56820 0.00032 -0.07003 -0.07040 -0.14019 -2.70839 D18 0.58933 0.00029 -0.05999 -0.07192 -0.13167 0.45766 D19 -3.05156 -0.00023 -0.00028 -0.01731 -0.01800 -3.06956 D20 0.08205 -0.00015 -0.00122 -0.01043 -0.01200 0.07005 D21 -0.02745 0.00026 0.01688 0.00523 0.02214 -0.00532 D22 3.10615 0.00034 0.01594 0.01212 0.02814 3.13429 D23 3.04407 0.00040 0.00665 0.01418 0.02035 3.06442 D24 -0.08996 0.00028 -0.02690 0.03382 0.00660 -0.08336 D25 0.02786 -0.00028 -0.01314 -0.01084 -0.02392 0.00393 D26 -3.10617 -0.00040 -0.04669 0.00880 -0.03767 3.13934 D27 0.00950 -0.00005 -0.00804 0.00340 -0.00476 0.00473 D28 -3.13805 -0.00004 -0.00417 0.00122 -0.00299 -3.14105 D29 -3.12413 -0.00013 -0.00710 -0.00346 -0.01075 -3.13487 D30 0.01151 -0.00011 -0.00323 -0.00565 -0.00898 0.00253 D31 0.00833 -0.00011 -0.00448 -0.00655 -0.01104 -0.00271 D32 -3.13855 -0.00009 0.00516 -0.01287 -0.00768 3.13696 D33 -3.12729 -0.00013 -0.00838 -0.00435 -0.01281 -3.14010 D34 0.00901 -0.00010 0.00127 -0.01067 -0.00945 -0.00044 D35 -0.00792 0.00009 0.00823 0.00097 0.00925 0.00133 D36 3.13050 0.00008 0.01654 -0.00844 0.00809 3.13859 D37 3.13897 0.00007 -0.00142 0.00729 0.00589 -3.13833 D38 -0.00580 0.00005 0.00689 -0.00212 0.00473 -0.00108 D39 -0.01042 0.00011 0.00061 0.00789 0.00844 -0.00198 D40 3.12366 0.00022 0.03378 -0.01161 0.02210 -3.13742 D41 3.13433 0.00013 -0.00762 0.01723 0.00960 -3.13926 D42 -0.01477 0.00024 0.02556 -0.00226 0.02327 0.00849 D43 3.11277 0.00004 0.01341 -0.00217 0.01095 3.12372 D44 -0.00269 -0.00027 -0.02776 0.01051 -0.01743 -0.02011 D45 0.01371 -0.00010 -0.01682 0.01002 -0.00673 0.00699 D46 -3.10175 -0.00041 -0.05799 0.02270 -0.03510 -3.13684 D47 -3.10426 -0.00011 -0.01147 -0.00910 -0.02078 -3.12505 D48 0.04670 -0.00031 -0.03909 -0.00457 -0.04379 0.00291 D49 -0.00196 -0.00005 0.01586 -0.02066 -0.00482 -0.00678 D50 -3.13418 -0.00026 -0.01177 -0.01613 -0.02783 3.12118 D51 -0.01393 0.00015 0.00364 0.00705 0.01066 -0.00327 D52 3.13025 0.00015 -0.00501 0.01744 0.01242 -3.14051 D53 3.10177 0.00045 0.04430 -0.00554 0.03877 3.14054 D54 -0.03723 0.00046 0.03565 0.00486 0.04052 0.00330 D55 0.00232 -0.00006 0.01042 -0.01349 -0.00302 -0.00070 D56 -3.13606 -0.00004 0.00103 0.00029 0.00134 -3.13472 D57 3.14131 -0.00006 0.01916 -0.02395 -0.00477 3.13653 D58 0.00292 -0.00004 0.00977 -0.01017 -0.00041 0.00252 D59 0.00944 -0.00009 -0.01139 0.00284 -0.00853 0.00091 D60 -3.13040 -0.00008 -0.00210 -0.00254 -0.00468 -3.13508 D61 -3.13537 -0.00011 -0.00200 -0.01095 -0.01291 3.13491 D62 0.00797 -0.00010 0.00729 -0.01632 -0.00905 -0.00108 D63 -0.00961 0.00015 -0.00172 0.01428 0.01247 0.00286 D64 3.12241 0.00036 0.02646 0.00962 0.03603 -3.12474 D65 3.13024 0.00014 -0.01097 0.01965 0.00862 3.13886 D66 -0.02093 0.00035 0.01721 0.01499 0.03218 0.01126 D67 -3.12141 0.00011 0.01030 0.00886 0.01910 -3.10231 D68 0.02302 0.00029 0.01050 0.02092 0.03137 0.05439 D69 0.00374 0.00017 -0.00005 0.01044 0.01040 0.01413 D70 -3.13501 0.00035 0.00015 0.02250 0.02266 -3.11235 D71 3.12115 -0.00017 -0.00969 -0.00794 -0.01770 3.10344 D72 -0.04274 -0.00017 -0.01130 -0.00545 -0.01682 -0.05955 D73 -0.00553 -0.00015 -0.00029 -0.00919 -0.00947 -0.01499 D74 3.11378 -0.00016 -0.00190 -0.00670 -0.00858 3.10520 D75 -0.00041 -0.00005 0.00054 -0.00396 -0.00342 -0.00383 D76 -3.13700 0.00001 -0.00027 0.00135 0.00109 -3.13591 D77 3.13836 -0.00022 0.00034 -0.01591 -0.01561 3.12276 D78 0.00178 -0.00017 -0.00047 -0.01061 -0.01110 -0.00932 D79 -0.00119 -0.00009 -0.00069 -0.00390 -0.00459 -0.00578 D80 -3.13877 0.00002 -0.00138 0.00224 0.00086 -3.13791 D81 3.13536 -0.00014 0.00014 -0.00924 -0.00910 3.12626 D82 -0.00222 -0.00004 -0.00054 -0.00310 -0.00365 -0.00587 D83 -0.00059 0.00010 0.00035 0.00515 0.00551 0.00492 D84 -3.13579 0.00011 0.00034 0.00523 0.00556 -3.13024 D85 3.13700 -0.00000 0.00103 -0.00099 0.00005 3.13704 D86 0.00179 0.00001 0.00102 -0.00091 0.00010 0.00189 D87 0.00398 0.00002 0.00015 0.00142 0.00155 0.00553 D88 -3.11514 0.00003 0.00180 -0.00098 0.00079 -3.11435 D89 3.13922 0.00001 0.00014 0.00134 0.00149 3.14070 D90 0.02010 0.00002 0.00180 -0.00106 0.00072 0.02082 Item Value Threshold Converged? Maximum Force 0.004035 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.542082 0.001800 NO RMS Displacement 0.132330 0.001200 NO Predicted change in Energy=-1.041986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.045043 -0.032781 -0.103911 2 6 0 0.063563 -0.115302 1.724515 3 6 0 1.309107 -0.076379 2.376992 4 6 0 1.387861 -0.221860 3.760454 5 6 0 0.223689 -0.413952 4.510812 6 6 0 -1.016438 -0.456508 3.873282 7 6 0 -1.097411 -0.309152 2.486182 8 1 0 -2.066183 -0.339711 1.999724 9 1 0 -1.923231 -0.608421 4.452752 10 1 0 0.285561 -0.531749 5.589542 11 1 0 2.355456 -0.189634 4.254006 12 1 0 2.217898 0.066400 1.798149 13 6 0 -1.712464 0.087918 -0.613475 14 6 0 -2.541683 1.168443 -0.275709 15 6 0 -3.864370 1.202714 -0.716894 16 6 0 -4.367045 0.160239 -1.501641 17 6 0 -3.545936 -0.915120 -1.845035 18 6 0 -2.221211 -0.951612 -1.404141 19 1 0 -1.561778 -1.771561 -1.673292 20 1 0 -3.934602 -1.722529 -2.460005 21 1 0 -5.396276 0.192103 -1.849741 22 1 0 -4.501541 2.042765 -0.452909 23 1 0 -2.158771 1.982431 0.332498 24 6 0 0.786818 1.589823 -0.526760 25 6 0 0.709809 2.730103 0.284222 26 6 0 1.267064 3.937598 -0.143689 27 6 0 1.908483 4.013190 -1.381435 28 6 0 1.999309 2.877129 -2.190809 29 6 0 1.444749 1.670002 -1.765672 30 1 0 1.532676 0.776568 -2.376653 31 1 0 2.507318 2.930624 -3.150087 32 1 0 2.344374 4.952751 -1.710971 33 1 0 1.206768 4.815070 0.494915 34 1 0 0.228177 2.677811 1.257205 35 8 0 0.741066 -1.176459 -0.788255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830381 0.000000 3 C 2.784715 1.406635 0.000000 4 C 4.095392 2.431084 1.393318 0.000000 5 C 4.633884 2.806828 2.417701 1.398296 0.000000 6 C 4.138158 2.428997 2.791334 2.418356 1.395053 7 C 2.844322 1.401990 2.420215 2.794274 2.419797 8 H 2.996124 2.159147 3.406502 3.878721 3.399204 9 H 4.996864 3.410835 3.878127 3.404708 2.156492 10 H 5.720334 3.893731 3.402277 2.157929 1.086904 11 H 4.934983 3.414180 2.151943 1.086679 2.158865 12 H 2.889459 2.163238 1.086897 2.150046 3.400904 13 C 1.833863 2.943089 4.254384 5.370218 5.500808 14 C 2.857202 3.526500 4.838904 5.802144 5.749961 15 C 4.145565 4.808981 6.162230 7.047126 6.830428 16 C 4.632216 5.487649 6.878843 7.807342 7.586444 17 C 4.087195 5.139054 6.488485 7.499632 7.406621 18 C 2.769612 3.963343 5.246536 6.342790 6.422872 19 H 2.840455 4.114611 5.245991 6.373974 6.578309 20 H 4.923820 6.006556 7.321396 8.323145 8.221682 21 H 5.718955 6.532966 7.930922 8.813068 8.509286 22 H 5.010101 5.498963 6.801672 7.587227 7.280233 23 H 3.018000 3.358118 4.521596 5.402627 5.373739 24 C 1.833542 2.915268 3.388331 4.692937 5.450630 25 C 2.868116 3.253983 3.551786 4.610643 5.290129 26 C 4.154374 4.622185 4.740001 5.705963 6.456701 27 C 4.634043 5.485900 5.586554 6.681745 7.560204 28 C 4.079446 5.294480 5.483100 6.737591 7.674358 29 C 2.760453 4.156488 4.497767 5.841271 6.725185 30 H 2.834335 4.446719 4.834733 6.219479 7.111116 31 H 4.911595 6.245907 6.405184 7.677690 8.665479 32 H 5.720585 6.533745 6.563182 7.591311 8.485835 33 H 5.020942 5.208397 5.242038 6.005598 6.666074 34 H 3.038665 2.836715 3.163526 4.002401 4.488315 35 O 1.503587 2.810530 3.398769 4.692586 5.378588 6 7 8 9 10 6 C 0.000000 7 C 1.397253 0.000000 8 H 2.150773 1.084478 0.000000 9 H 1.086801 2.153820 2.471839 0.000000 10 H 2.155553 3.404849 4.295854 2.485344 0.000000 11 H 3.403799 3.880951 4.965400 4.303725 2.486999 12 H 3.878214 3.406715 4.308005 4.965003 4.297251 13 C 4.572947 3.184938 2.671478 5.118200 6.546259 14 C 4.709668 3.449240 2.770961 5.089015 6.729423 15 C 5.650969 4.494608 3.604520 5.811495 7.746058 16 C 6.363705 5.178182 4.219417 6.482119 8.509434 17 C 6.269596 5.012177 4.159681 6.510711 8.372591 18 C 5.435788 4.100036 3.461900 5.874501 7.441222 19 H 5.726364 4.433453 3.974377 6.245956 7.595956 20 H 7.087243 5.874696 5.029152 7.285126 9.166403 21 H 7.235791 6.126314 5.117688 7.240463 9.388832 22 H 6.091653 5.075221 4.197924 6.143450 8.127464 23 H 4.448651 3.319065 2.860167 4.872831 6.319205 24 C 5.176831 4.029175 4.271514 6.080476 6.493186 25 C 5.100566 4.165543 4.480271 5.954435 6.242282 26 C 6.376410 5.526468 5.830962 7.209129 7.335416 27 C 7.493024 6.532725 6.795435 8.371324 8.478493 28 C 7.548581 6.451071 6.666097 8.465949 8.665520 29 C 6.509785 5.334594 5.526644 7.429893 7.764702 30 H 6.861498 5.634121 5.774993 7.778321 8.168675 31 H 8.556708 7.433557 7.624471 9.484608 9.659469 32 H 8.469890 7.559736 7.825114 9.334376 9.360338 33 H 6.644212 5.960876 6.288753 7.407809 7.442601 34 H 4.268124 3.491349 3.862752 5.063536 5.392004 35 O 5.033595 3.854110 4.043961 5.906717 6.426463 11 12 13 14 15 11 H 0.000000 12 H 2.472996 0.000000 13 C 6.349598 4.611307 0.000000 14 C 6.807692 5.307448 1.403290 0.000000 15 C 8.082990 6.679120 2.425730 1.394747 0.000000 16 C 8.856744 7.366064 2.800155 2.418952 1.398307 17 C 8.517691 6.888974 2.425787 2.795092 2.420604 18 C 7.317179 5.567468 1.401640 2.422951 2.795246 19 H 7.278742 5.451143 2.145595 3.399570 3.881101 20 H 9.326980 7.693206 3.409587 3.881892 3.405938 21 H 9.873743 8.443847 3.887116 3.402869 2.156713 22 H 8.611449 7.356911 3.409715 2.153342 1.086904 23 H 6.361944 4.997453 2.164078 1.085871 2.149012 24 C 5.336930 3.126341 2.917130 3.364448 4.671141 25 C 5.195402 3.414912 3.695187 3.650275 4.925268 26 C 6.128487 4.434071 4.890636 4.710860 5.842925 27 C 7.044268 5.077661 5.395255 5.396220 6.454938 28 C 7.146154 4.884646 4.903564 5.216112 6.273662 29 C 6.365859 3.983732 3.714639 4.285230 5.431855 30 H 6.751012 4.289854 3.756857 4.600862 5.662553 31 H 8.036148 5.724735 5.685239 6.071223 7.035945 32 H 7.875608 6.017171 6.428766 6.344645 7.321166 33 H 6.363750 5.026994 5.665370 5.286080 6.343031 34 H 4.661370 3.327323 3.738058 3.507156 4.777229 35 O 5.385580 3.227262 2.765684 4.066659 5.184169 16 17 18 19 20 16 C 0.000000 17 C 1.395900 0.000000 18 C 2.418745 1.396645 0.000000 19 H 3.410402 2.167919 1.086099 0.000000 20 H 2.156452 1.086811 2.155197 2.500323 0.000000 21 H 1.086970 2.156321 3.404068 4.311668 2.484899 22 H 2.159127 3.405918 3.882143 4.967960 4.304334 23 H 3.400136 3.880938 3.410047 4.297912 4.967734 24 C 5.436581 5.175456 4.034467 4.257856 6.082838 25 C 5.963887 5.994393 4.999647 5.408969 6.994803 26 C 6.917778 7.043324 6.136869 6.552597 8.028679 27 C 7.364912 7.365721 6.457874 6.752128 8.258536 28 C 6.956070 6.726846 5.752468 5.878731 7.512697 29 C 6.010495 5.621040 4.521374 4.570787 6.397561 30 H 5.996017 5.379287 4.245474 4.069807 6.011952 31 H 7.592712 7.289362 6.362316 6.391323 7.976615 32 H 8.249554 8.315385 7.469953 7.776620 9.194887 33 H 7.531340 7.803758 6.972235 7.466571 8.826406 34 H 5.921610 6.064402 5.123960 5.620379 7.106994 35 O 5.328085 4.423061 3.033967 2.537820 4.995480 21 22 23 24 25 21 H 0.000000 22 H 2.485285 0.000000 23 H 4.295217 2.471655 0.000000 24 C 6.475689 5.308234 3.093373 0.000000 25 C 6.948346 5.307915 2.964809 1.401378 0.000000 26 C 7.831950 6.079704 3.973131 2.426814 1.397027 27 C 8.257089 6.770017 4.858405 2.803802 2.420236 28 C 7.875301 6.780672 4.945421 2.428240 2.794674 29 C 6.999348 6.100874 4.181541 1.405064 2.421986 30 H 6.973493 6.458778 4.735017 2.154017 3.402009 31 H 8.465057 7.562220 5.899140 3.411703 3.881459 32 H 9.088492 7.544354 5.768611 3.890710 3.404814 33 H 8.394607 6.416294 4.401940 3.409164 2.153705 34 H 6.889581 5.069319 2.652575 2.162945 1.086923 35 O 6.377043 6.161233 4.432125 2.778991 4.051224 26 27 28 29 30 26 C 0.000000 27 C 1.396119 0.000000 28 C 2.418983 1.397845 0.000000 29 C 2.793635 2.419342 1.394788 0.000000 30 H 3.879277 3.406965 2.159778 1.085934 0.000000 31 H 3.404506 2.158398 1.086807 2.152865 2.487586 32 H 2.155808 1.086909 2.158129 3.404226 4.306099 33 H 1.086926 2.157800 3.405414 3.880508 4.966046 34 H 2.151477 3.401336 3.881422 3.410794 4.303646 35 O 5.181285 5.352306 4.470113 3.090769 2.638934 31 32 33 34 35 31 H 0.000000 32 H 2.487288 0.000000 33 H 4.304487 2.485766 0.000000 34 H 4.968161 4.296942 2.471155 0.000000 35 O 5.056286 6.402282 6.145065 4.393445 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.003388 -0.001149 0.925978 2 6 0 -1.394137 -0.989023 0.276883 3 6 0 -2.701133 -0.570918 0.586025 4 6 0 -3.799382 -1.331933 0.191003 5 6 0 -3.606908 -2.524329 -0.513537 6 6 0 -2.314718 -2.949253 -0.823142 7 6 0 -1.212295 -2.186493 -0.429216 8 1 0 -0.211674 -2.522766 -0.677753 9 1 0 -2.160969 -3.876864 -1.368153 10 1 0 -4.463479 -3.120152 -0.817909 11 1 0 -4.804645 -0.998991 0.434865 12 1 0 -2.856510 0.351867 1.138901 13 6 0 1.532933 -0.695024 0.189716 14 6 0 1.799367 -0.686039 -1.188020 15 6 0 2.995170 -1.213496 -1.675013 16 6 0 3.934873 -1.749998 -0.789357 17 6 0 3.677908 -1.757623 0.582667 18 6 0 2.481032 -1.230197 1.072492 19 1 0 2.268923 -1.212622 2.137533 20 1 0 4.410729 -2.169043 1.271771 21 1 0 4.868926 -2.154716 -1.170477 22 1 0 3.196366 -1.202820 -2.743080 23 1 0 1.075316 -0.270407 -1.882366 24 6 0 -0.185628 1.662105 0.177822 25 6 0 -0.769157 1.905089 -1.072903 26 6 0 -0.827347 3.204597 -1.582388 27 6 0 -0.307677 4.269939 -0.844730 28 6 0 0.265562 4.036864 0.408682 29 6 0 0.324094 2.740605 0.920268 30 1 0 0.744791 2.553772 1.903813 31 1 0 0.661301 4.865767 0.989596 32 1 0 -0.357042 5.280666 -1.241421 33 1 0 -1.286736 3.383439 -2.551091 34 1 0 -1.192495 1.085334 -1.647522 35 8 0 0.087629 0.051941 2.426265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3289419 0.3201726 0.2041476 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5153954525 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.83D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.982077 -0.002460 0.007274 -0.188326 Ang= -21.73 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55016686 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0080 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 -0.001102132 0.001584665 -0.000355794 2 6 0.000103223 -0.000393924 0.001190429 3 6 -0.000413428 0.000305328 -0.000644981 4 6 -0.000713904 -0.000209503 0.000026570 5 6 0.000158379 0.000097527 -0.000273418 6 6 0.000357373 0.000031937 -0.000336713 7 6 0.000850865 0.000334981 0.000734818 8 1 -0.000428881 -0.000711414 -0.000135443 9 1 0.000045293 0.000097493 -0.000006009 10 1 -0.000000334 0.000066599 -0.000049765 11 1 -0.000015950 0.000013670 -0.000081412 12 1 -0.000093885 -0.000248518 -0.000009187 13 6 -0.000165885 0.000085386 0.000621972 14 6 -0.000781281 -0.000988555 -0.000269256 15 6 0.000029760 -0.000450842 -0.000149993 16 6 0.000219562 0.000289922 0.000022161 17 6 0.000341238 0.000506675 0.000126158 18 6 0.000437347 0.000319031 0.000084423 19 1 -0.000322489 -0.000193301 0.000128699 20 1 0.000120824 -0.000008774 0.000072441 21 1 0.000006638 -0.000095131 0.000144117 22 1 0.000034803 -0.000081467 -0.000032303 23 1 0.000269625 0.000847694 -0.000230800 24 6 0.001636907 -0.001312250 -0.002508143 25 6 -0.000464628 0.000521462 0.000161471 26 6 -0.000129573 -0.000623710 0.000300990 27 6 -0.000035098 -0.000700215 -0.000234358 28 6 -0.000085604 0.000397778 0.000709670 29 6 0.000070010 0.000824558 0.001169647 30 1 -0.000325377 -0.000121483 0.000024711 31 1 0.000053516 0.000003105 0.000087002 32 1 -0.000081614 -0.000024168 -0.000027220 33 1 -0.000005196 0.000015698 -0.000146056 34 1 0.000106259 -0.000107795 -0.000005055 35 8 0.000323636 -0.000072461 -0.000109372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508143 RMS 0.000522547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059741 RMS 0.000386512 Search for a local minimum. Step number 7 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.17D-03 DEPred=-1.04D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 2.4000D+00 1.5259D+00 Trust test= 1.12D+00 RLast= 5.09D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00776 0.01055 0.01367 0.01392 Eigenvalues --- 0.01587 0.01749 0.01761 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01780 0.01819 0.01942 0.02338 Eigenvalues --- 0.07695 0.08594 0.09554 0.15747 0.15937 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16025 0.16032 0.16166 0.18129 0.20727 Eigenvalues --- 0.21994 0.22000 0.22002 0.22011 0.22018 Eigenvalues --- 0.22063 0.22835 0.23480 0.23592 0.23624 Eigenvalues --- 0.23904 0.24165 0.24966 0.26172 0.34732 Eigenvalues --- 0.34809 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34836 0.34869 0.36086 0.38259 Eigenvalues --- 0.38279 0.38296 0.38452 0.38563 0.39793 Eigenvalues --- 0.41665 0.41710 0.41788 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41878 0.41901 Eigenvalues --- 0.42420 0.47341 0.69586 2.44939 RFO step: Lambda=-1.79518623D-04 EMin= 3.97995383D-03 Quartic linear search produced a step of 0.17305. Iteration 1 RMS(Cart)= 0.04607464 RMS(Int)= 0.00050699 Iteration 2 RMS(Cart)= 0.00092427 RMS(Int)= 0.00001821 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45892 0.00044 0.00134 0.00087 0.00221 3.46112 R2 3.46550 -0.00031 0.00219 -0.00300 -0.00082 3.46468 R3 3.46489 -0.00059 -0.00091 -0.00165 -0.00256 3.46233 R4 2.84137 0.00025 0.00118 0.00045 0.00163 2.84300 R5 2.65815 -0.00101 -0.00102 -0.00130 -0.00232 2.65584 R6 2.64938 -0.00020 0.00034 0.00018 0.00052 2.64989 R7 2.63299 -0.00029 -0.00072 0.00100 0.00028 2.63327 R8 2.05394 -0.00011 0.00004 -0.00021 -0.00017 2.05377 R9 2.64240 -0.00064 -0.00073 -0.00019 -0.00092 2.64147 R10 2.05353 -0.00005 -0.00017 0.00011 -0.00006 2.05346 R11 2.63627 -0.00043 -0.00070 0.00054 -0.00017 2.63610 R12 2.05395 -0.00006 -0.00006 0.00000 -0.00006 2.05389 R13 2.64043 -0.00045 -0.00068 0.00031 -0.00037 2.64006 R14 2.05376 -0.00005 -0.00008 0.00002 -0.00006 2.05369 R15 2.04937 0.00046 -0.00141 0.00282 0.00141 2.05078 R16 2.65183 -0.00000 0.00034 0.00050 0.00085 2.65268 R17 2.64872 -0.00059 -0.00101 -0.00012 -0.00112 2.64760 R18 2.63569 -0.00024 -0.00088 0.00075 -0.00013 2.63556 R19 2.05200 0.00060 -0.00152 0.00297 0.00145 2.05345 R20 2.64242 -0.00064 -0.00063 0.00018 -0.00045 2.64197 R21 2.05395 -0.00009 -0.00008 -0.00012 -0.00019 2.05376 R22 2.63787 -0.00036 -0.00103 0.00041 -0.00063 2.63724 R23 2.05408 -0.00006 -0.00006 0.00000 -0.00005 2.05402 R24 2.63928 -0.00053 -0.00054 0.00030 -0.00024 2.63903 R25 2.05378 -0.00008 -0.00018 0.00002 -0.00016 2.05362 R26 2.05243 -0.00008 -0.00058 0.00019 -0.00039 2.05204 R27 2.64822 0.00009 -0.00023 0.00159 0.00136 2.64958 R28 2.65519 -0.00143 -0.00029 -0.00240 -0.00269 2.65250 R29 2.64000 -0.00084 -0.00062 -0.00057 -0.00119 2.63881 R30 2.05399 -0.00005 0.00000 -0.00015 -0.00014 2.05384 R31 2.63828 -0.00026 -0.00058 0.00073 0.00015 2.63844 R32 2.05399 -0.00007 -0.00013 -0.00003 -0.00016 2.05384 R33 2.64154 -0.00078 -0.00071 -0.00075 -0.00146 2.64008 R34 2.05396 -0.00005 -0.00010 0.00005 -0.00005 2.05391 R35 2.63577 -0.00029 -0.00032 0.00077 0.00044 2.63621 R36 2.05377 -0.00005 -0.00013 0.00005 -0.00008 2.05369 R37 2.05212 0.00006 -0.00097 0.00065 -0.00033 2.05179 A1 1.86526 0.00025 -0.00154 -0.00553 -0.00704 1.85822 A2 1.84022 -0.00057 -0.00338 0.00008 -0.00325 1.83697 A3 1.99949 -0.00016 -0.00052 -0.00113 -0.00168 1.99781 A4 1.83940 0.00093 0.00500 0.01029 0.01526 1.85466 A5 1.94683 -0.00011 -0.00172 0.00103 -0.00079 1.94604 A6 1.96155 -0.00025 0.00246 -0.00393 -0.00152 1.96003 A7 2.06130 -0.00134 0.00293 -0.00088 0.00199 2.06330 A8 2.14189 0.00129 -0.00225 -0.00023 -0.00255 2.13934 A9 2.07725 0.00005 -0.00004 0.00117 0.00108 2.07833 A10 2.10335 -0.00001 0.00001 -0.00076 -0.00074 2.10261 A11 2.09091 -0.00004 -0.00013 0.00016 0.00003 2.09094 A12 2.08892 0.00006 0.00012 0.00060 0.00071 2.08963 A13 2.09453 0.00013 0.00004 0.00044 0.00048 2.09500 A14 2.09232 -0.00014 -0.00001 -0.00037 -0.00038 2.09194 A15 2.09633 0.00000 -0.00003 -0.00006 -0.00009 2.09624 A16 2.09331 -0.00013 0.00031 -0.00035 -0.00005 2.09326 A17 2.09449 0.00006 -0.00014 0.00007 -0.00007 2.09442 A18 2.09538 0.00008 -0.00017 0.00028 0.00012 2.09550 A19 2.09667 0.00005 -0.00028 0.00021 -0.00008 2.09660 A20 2.09706 -0.00004 -0.00019 -0.00030 -0.00049 2.09658 A21 2.08944 -0.00001 0.00047 0.00010 0.00057 2.09001 A22 2.10125 -0.00009 0.00001 -0.00073 -0.00071 2.10053 A23 2.09433 0.00022 -0.00056 0.00028 -0.00029 2.09404 A24 2.08760 -0.00013 0.00055 0.00047 0.00101 2.08860 A25 2.15329 0.00122 -0.00214 0.00012 -0.00204 2.15125 A26 2.04405 -0.00109 0.00254 -0.00087 0.00164 2.04569 A27 2.08560 -0.00014 -0.00031 0.00082 0.00051 2.08611 A28 2.09805 0.00001 0.00029 -0.00066 -0.00039 2.09766 A29 2.09861 0.00016 -0.00051 0.00026 -0.00028 2.09833 A30 2.08652 -0.00016 0.00028 0.00042 0.00067 2.08719 A31 2.09453 0.00003 -0.00044 0.00033 -0.00011 2.09442 A32 2.09220 0.00001 0.00079 -0.00005 0.00074 2.09294 A33 2.09644 -0.00004 -0.00035 -0.00028 -0.00063 2.09581 A34 2.09547 -0.00014 0.00041 -0.00043 -0.00003 2.09544 A35 2.09239 0.00008 -0.00038 0.00050 0.00012 2.09252 A36 2.09530 0.00005 -0.00003 -0.00004 -0.00007 2.09523 A37 2.09487 0.00024 0.00001 0.00067 0.00068 2.09554 A38 2.09573 -0.00000 -0.00009 0.00018 0.00009 2.09582 A39 2.09257 -0.00023 0.00008 -0.00083 -0.00075 2.09182 A40 2.09783 -0.00000 0.00007 -0.00072 -0.00065 2.09718 A41 2.07068 0.00027 -0.00053 0.00235 0.00181 2.07249 A42 2.11459 -0.00026 0.00045 -0.00158 -0.00115 2.11344 A43 2.17048 -0.00206 -0.00240 -0.00746 -0.00987 2.16062 A44 2.03006 0.00188 0.00183 0.00712 0.00894 2.03900 A45 2.08239 0.00018 0.00055 0.00047 0.00102 2.08341 A46 2.09916 -0.00005 -0.00012 -0.00008 -0.00021 2.09894 A47 2.09814 -0.00006 -0.00031 -0.00033 -0.00066 2.09749 A48 2.08579 0.00011 0.00042 0.00036 0.00077 2.08656 A49 2.09626 -0.00018 -0.00037 -0.00054 -0.00091 2.09535 A50 2.08942 0.00020 0.00055 0.00102 0.00156 2.09098 A51 2.09747 -0.00002 -0.00019 -0.00047 -0.00065 2.09681 A52 2.09345 0.00007 0.00050 0.00019 0.00069 2.09414 A53 2.09422 -0.00002 -0.00039 0.00001 -0.00038 2.09383 A54 2.09548 -0.00004 -0.00012 -0.00017 -0.00029 2.09519 A55 2.09561 0.00008 0.00015 0.00023 0.00037 2.09599 A56 2.09606 -0.00007 -0.00042 -0.00035 -0.00077 2.09529 A57 2.09149 -0.00001 0.00028 0.00013 0.00040 2.09190 A58 2.09939 -0.00009 -0.00073 -0.00022 -0.00095 2.09845 A59 2.07952 -0.00020 -0.00052 -0.00157 -0.00209 2.07743 A60 2.10407 0.00030 0.00125 0.00181 0.00306 2.10713 D1 -3.03087 -0.00010 -0.00140 0.00442 0.00301 -3.02786 D2 0.19113 -0.00011 -0.00880 0.00362 -0.00518 0.18595 D3 -1.07950 0.00080 0.00210 0.01371 0.01581 -1.06369 D4 2.14250 0.00079 -0.00530 0.01292 0.00762 2.15012 D5 1.08648 -0.00005 0.00239 0.00804 0.01043 1.09691 D6 -1.97471 -0.00006 -0.00501 0.00724 0.00223 -1.97247 D7 1.10433 0.00031 0.02161 0.01737 0.03895 1.14328 D8 -2.06157 0.00025 0.02454 0.02089 0.04540 -2.01617 D9 -0.84760 0.00045 0.02383 0.01510 0.03895 -0.80865 D10 2.26968 0.00038 0.02676 0.01862 0.04541 2.31509 D11 -2.98102 0.00022 0.01867 0.01272 0.03139 -2.94963 D12 0.13626 0.00016 0.02160 0.01624 0.03785 0.17411 D13 -0.51868 -0.00050 -0.02571 -0.01817 -0.04387 -0.56255 D14 2.64737 -0.00061 -0.02423 -0.02478 -0.04901 2.59836 D15 1.45090 -0.00007 -0.02668 -0.02004 -0.04677 1.40413 D16 -1.66623 -0.00018 -0.02520 -0.02666 -0.05191 -1.71814 D17 -2.70839 0.00026 -0.02426 -0.01433 -0.03855 -2.74694 D18 0.45766 0.00015 -0.02279 -0.02094 -0.04369 0.41398 D19 -3.06956 -0.00019 -0.00312 -0.00658 -0.00976 -3.07932 D20 0.07005 -0.00022 -0.00208 -0.01079 -0.01293 0.05712 D21 -0.00532 -0.00012 0.00383 -0.00588 -0.00204 -0.00736 D22 3.13429 -0.00015 0.00487 -0.01009 -0.00520 3.12908 D23 3.06442 0.00012 0.00352 0.01045 0.01391 3.07832 D24 -0.08336 0.00032 0.00114 0.01386 0.01496 -0.06840 D25 0.00393 0.00017 -0.00414 0.00974 0.00561 0.00954 D26 3.13934 0.00037 -0.00652 0.01315 0.00666 -3.13718 D27 0.00473 -0.00003 -0.00082 -0.00291 -0.00375 0.00098 D28 -3.14105 0.00003 -0.00052 0.00090 0.00038 -3.14067 D29 -3.13487 0.00000 -0.00186 0.00130 -0.00059 -3.13546 D30 0.00253 0.00006 -0.00155 0.00511 0.00354 0.00607 D31 -0.00271 0.00013 -0.00191 0.00791 0.00601 0.00330 D32 3.13696 0.00006 -0.00133 0.00589 0.00456 3.14153 D33 -3.14010 0.00007 -0.00222 0.00410 0.00187 -3.13823 D34 -0.00044 0.00000 -0.00164 0.00207 0.00043 -0.00001 D35 0.00133 -0.00008 0.00160 -0.00405 -0.00245 -0.00111 D36 3.13859 -0.00010 0.00140 -0.00219 -0.00080 3.13779 D37 -3.13833 -0.00001 0.00102 -0.00203 -0.00100 -3.13934 D38 -0.00108 -0.00003 0.00082 -0.00017 0.00065 -0.00043 D39 -0.00198 -0.00007 0.00146 -0.00484 -0.00339 -0.00538 D40 -3.13742 -0.00027 0.00383 -0.00824 -0.00444 3.14133 D41 -3.13926 -0.00005 0.00166 -0.00670 -0.00503 3.13889 D42 0.00849 -0.00025 0.00403 -0.01009 -0.00608 0.00242 D43 3.12372 -0.00001 0.00189 0.00382 0.00569 3.12940 D44 -0.02011 0.00027 -0.00302 0.01298 0.00995 -0.01016 D45 0.00699 0.00007 -0.00116 0.00024 -0.00092 0.00606 D46 -3.13684 0.00035 -0.00607 0.00940 0.00334 -3.13351 D47 -3.12505 0.00001 -0.00360 0.00007 -0.00356 -3.12861 D48 0.00291 0.00015 -0.00758 0.00454 -0.00305 -0.00015 D49 -0.00678 -0.00003 -0.00083 0.00344 0.00260 -0.00418 D50 3.12118 0.00011 -0.00482 0.00791 0.00311 3.12429 D51 -0.00327 -0.00004 0.00185 -0.00284 -0.00100 -0.00427 D52 -3.14051 0.00003 0.00215 -0.00143 0.00072 -3.13979 D53 3.14054 -0.00032 0.00671 -0.01194 -0.00524 3.13531 D54 0.00330 -0.00026 0.00701 -0.01052 -0.00351 -0.00021 D55 -0.00070 -0.00003 -0.00052 0.00179 0.00127 0.00057 D56 -3.13472 -0.00007 0.00023 -0.00384 -0.00361 -3.13833 D57 3.13653 -0.00009 -0.00083 0.00037 -0.00046 3.13608 D58 0.00252 -0.00013 -0.00007 -0.00526 -0.00534 -0.00282 D59 0.00091 0.00006 -0.00148 0.00188 0.00041 0.00132 D60 -3.13508 -0.00004 -0.00081 -0.00311 -0.00392 -3.13901 D61 3.13491 0.00010 -0.00223 0.00753 0.00530 3.14021 D62 -0.00108 -0.00001 -0.00157 0.00254 0.00097 -0.00011 D63 0.00286 -0.00003 0.00216 -0.00451 -0.00235 0.00051 D64 -3.12474 -0.00018 0.00624 -0.00913 -0.00290 -3.12764 D65 3.13886 0.00008 0.00149 0.00048 0.00197 3.14083 D66 0.01126 -0.00008 0.00557 -0.00414 0.00143 0.01268 D67 -3.10231 -0.00017 0.00331 -0.00979 -0.00646 -3.10878 D68 0.05439 -0.00007 0.00543 -0.00570 -0.00027 0.05412 D69 0.01413 -0.00003 0.00180 -0.00291 -0.00111 0.01303 D70 -3.11235 0.00007 0.00392 0.00118 0.00509 -3.10725 D71 3.10344 0.00015 -0.00306 0.01154 0.00849 3.11194 D72 -0.05955 0.00017 -0.00291 0.01300 0.01010 -0.04945 D73 -0.01499 0.00007 -0.00164 0.00541 0.00376 -0.01123 D74 3.10520 0.00010 -0.00149 0.00686 0.00537 3.11056 D75 -0.00383 -0.00001 -0.00059 -0.00014 -0.00073 -0.00456 D76 -3.13591 -0.00001 0.00019 -0.00153 -0.00134 -3.13725 D77 3.12276 -0.00010 -0.00270 -0.00420 -0.00690 3.11586 D78 -0.00932 -0.00011 -0.00192 -0.00559 -0.00751 -0.01684 D79 -0.00578 0.00000 -0.00079 0.00074 -0.00006 -0.00583 D80 -3.13791 -0.00002 0.00015 -0.00201 -0.00186 -3.13977 D81 3.12626 0.00001 -0.00158 0.00215 0.00057 3.12683 D82 -0.00587 -0.00001 -0.00063 -0.00060 -0.00123 -0.00710 D83 0.00492 0.00004 0.00095 0.00176 0.00271 0.00763 D84 -3.13024 0.00001 0.00096 -0.00040 0.00056 -3.12967 D85 3.13704 0.00007 0.00001 0.00451 0.00451 3.14156 D86 0.00189 0.00003 0.00002 0.00235 0.00237 0.00426 D87 0.00553 -0.00008 0.00027 -0.00485 -0.00458 0.00095 D88 -3.11435 -0.00010 0.00014 -0.00629 -0.00615 -3.12050 D89 3.14070 -0.00005 0.00026 -0.00270 -0.00244 3.13826 D90 0.02082 -0.00006 0.00013 -0.00413 -0.00400 0.01681 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.214607 0.001800 NO RMS Displacement 0.045941 0.001200 NO Predicted change in Energy=-1.218519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039322 -0.024601 -0.132465 2 6 0 0.065072 -0.119697 1.696431 3 6 0 1.310155 -0.074471 2.346736 4 6 0 1.390211 -0.217547 3.730526 5 6 0 0.227564 -0.408842 4.482541 6 6 0 -1.012618 -0.460332 3.845968 7 6 0 -1.094956 -0.319743 2.458442 8 1 0 -2.063594 -0.361237 1.970867 9 1 0 -1.918175 -0.612463 4.427248 10 1 0 0.290643 -0.520437 5.561825 11 1 0 2.358027 -0.180120 4.223203 12 1 0 2.217825 0.068302 1.766305 13 6 0 -1.723834 0.088771 -0.622254 14 6 0 -2.542032 1.184368 -0.304923 15 6 0 -3.872393 1.210393 -0.722761 16 6 0 -4.393203 0.145698 -1.464237 17 6 0 -3.583168 -0.944100 -1.786411 18 6 0 -2.251310 -0.973950 -1.367455 19 1 0 -1.602661 -1.807492 -1.619705 20 1 0 -3.986955 -1.770777 -2.364807 21 1 0 -5.429417 0.169222 -1.791572 22 1 0 -4.501460 2.061599 -0.476065 23 1 0 -2.142574 2.018181 0.266019 24 6 0 0.790702 1.595609 -0.541436 25 6 0 0.673766 2.735638 0.266363 26 6 0 1.244342 3.944890 -0.136229 27 6 0 1.939515 4.022059 -1.344598 28 6 0 2.070524 2.886972 -2.148479 29 6 0 1.499779 1.678023 -1.750001 30 1 0 1.611765 0.784847 -2.357101 31 1 0 2.620883 2.943131 -3.083897 32 1 0 2.384519 4.963580 -1.655767 33 1 0 1.152666 4.822985 0.497627 34 1 0 0.155124 2.678788 1.219787 35 8 0 0.731796 -1.166296 -0.825557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831548 0.000000 3 C 2.786385 1.405409 0.000000 4 C 4.096929 2.429631 1.393469 0.000000 5 C 4.634798 2.805782 2.417741 1.397808 0.000000 6 C 4.138160 2.428570 2.791390 2.417820 1.394965 7 C 2.843676 1.402264 2.420165 2.793689 2.419499 8 H 2.993257 2.159832 3.406714 3.878894 3.400026 9 H 4.996835 3.410783 3.878154 3.403938 2.156088 10 H 5.721360 3.892652 3.402218 2.157417 1.086870 11 H 4.936843 3.412604 2.151819 1.086646 2.158342 12 H 2.891337 2.162076 1.086806 2.150540 3.400991 13 C 1.833430 2.935974 4.248134 5.360765 5.487668 14 C 2.855650 3.535958 4.843069 5.806268 5.755761 15 C 4.144294 4.808873 6.158855 7.040297 6.821051 16 C 4.631403 5.471423 6.862964 7.782376 7.551368 17 C 4.086986 5.110723 6.464037 7.463174 7.355810 18 C 2.770102 3.934816 5.223822 6.310486 6.378606 19 H 2.843712 4.077591 5.217329 6.333260 6.522527 20 H 4.923757 5.969810 7.289407 8.275235 8.154949 21 H 5.718157 6.514527 7.912447 8.783535 8.467591 22 H 5.008892 5.507360 6.804842 7.589579 7.283853 23 H 3.015364 3.389735 4.542017 5.429720 5.411751 24 C 1.832187 2.911506 3.376468 4.679382 5.438317 25 C 2.860158 3.250930 3.553823 4.608148 5.278542 26 C 4.148366 4.611962 4.724903 5.683217 6.428207 27 C 4.632003 5.469510 5.550098 6.635727 7.517925 28 C 4.082566 5.276858 5.436475 6.683080 7.630813 29 C 2.765554 4.143439 4.459871 5.800119 6.694634 30 H 2.841969 4.431883 4.791188 6.173580 7.079661 31 H 4.917605 6.226124 6.349464 7.611885 8.614794 32 H 5.718595 6.515886 6.523514 7.539554 8.437664 33 H 5.013545 5.200971 5.237278 5.992915 6.641337 34 H 3.024947 2.840215 3.191323 4.027159 4.492691 35 O 1.504449 2.810750 3.404412 4.700163 5.385526 6 7 8 9 10 6 C 0.000000 7 C 1.397059 0.000000 8 H 2.151830 1.085224 0.000000 9 H 1.086768 2.153966 2.473473 0.000000 10 H 2.155521 3.404578 4.296832 2.484877 0.000000 11 H 3.403244 3.880331 4.965537 4.302843 2.486322 12 H 3.878171 3.406487 4.307772 4.964932 4.297280 13 C 4.557669 3.170656 2.653718 5.101663 6.532388 14 C 4.719538 3.463028 2.792314 5.100121 6.734177 15 C 5.642953 4.491717 3.605191 5.802100 7.734512 16 C 6.324073 5.146112 4.181386 6.435072 8.470401 17 C 6.210109 4.959818 4.094627 6.441408 8.317601 18 C 5.383116 4.050016 3.399272 5.815516 7.394737 19 H 5.660086 4.370634 3.898246 6.171975 7.537605 20 H 7.009826 5.808001 4.948149 7.193993 9.093552 21 H 7.189319 6.090095 5.076032 7.184259 9.341690 22 H 6.100174 5.087867 4.219099 6.153572 8.129409 23 H 4.498429 3.371960 2.928203 4.928130 6.356941 24 C 5.169930 4.027847 4.276438 6.074654 6.479006 25 C 5.086422 4.155592 4.470918 5.936405 6.228220 26 C 6.352774 5.512869 5.824519 7.183056 7.301815 27 C 7.466517 6.520918 6.799299 8.347141 8.429218 28 C 7.526194 6.444145 6.679132 8.449612 8.615521 29 C 6.496120 5.332421 5.540855 7.422071 7.730333 30 H 6.849520 5.633464 5.792502 7.774338 8.133789 31 H 8.532814 7.427740 7.642893 9.469033 9.600772 32 H 8.439694 7.546321 7.828911 9.306368 9.303353 33 H 6.619159 5.945103 6.276218 7.376725 7.412243 34 H 4.256116 3.476802 3.837783 5.041697 5.395063 35 O 5.036319 3.852054 4.035135 5.909402 6.435091 11 12 13 14 15 11 H 0.000000 12 H 2.473402 0.000000 13 C 6.341320 4.608938 0.000000 14 C 6.810017 5.309598 1.403738 0.000000 15 C 8.075532 6.677618 2.425787 1.394678 0.000000 16 C 8.833585 7.358537 2.799590 2.418610 1.398071 17 C 8.485100 6.877373 2.424707 2.794485 2.420091 18 C 7.289144 5.556969 1.401047 2.423186 2.795513 19 H 7.243961 5.438730 2.146021 3.400338 3.881214 20 H 9.283903 7.677732 3.408243 3.881211 3.405409 21 H 9.846007 8.434986 3.886531 3.402593 2.156552 22 H 8.611677 7.358685 3.410077 2.153644 1.086801 23 H 6.383357 5.006592 2.164947 1.086640 2.149996 24 C 5.320856 3.113682 2.932573 3.366330 4.682492 25 C 5.195668 3.427627 3.680222 3.615822 4.896152 26 C 6.104150 4.426651 4.890393 4.688877 5.831164 27 C 6.988123 5.038588 5.423344 5.405338 6.486172 28 C 7.077290 4.826192 4.955446 5.251022 6.337338 29 C 6.314147 3.933345 3.766858 4.320670 5.489457 30 H 6.692419 4.228856 3.823668 4.650278 5.738305 31 H 7.950943 5.652570 5.751836 6.121408 7.123200 32 H 7.811570 5.975124 6.458364 6.354378 7.355668 33 H 6.353257 5.034990 5.651651 5.247324 6.308042 34 H 4.695386 3.371655 3.692124 3.439866 4.706439 35 O 5.395104 3.232686 2.765257 4.063820 5.182449 16 17 18 19 20 16 C 0.000000 17 C 1.395568 0.000000 18 C 2.418818 1.396517 0.000000 19 H 3.409727 2.166943 1.085895 0.000000 20 H 2.156140 1.086729 2.154554 2.498275 0.000000 21 H 1.086942 2.155957 3.403980 4.310568 2.484530 22 H 2.158444 3.405068 3.882307 4.967978 4.303389 23 H 3.400781 3.881094 3.410706 4.299214 4.967815 24 C 5.461380 5.208726 4.066790 4.297901 6.122356 25 C 5.947852 5.989644 4.998648 5.420278 6.996653 26 C 6.926715 7.066129 6.158774 6.587567 8.062374 27 C 7.425887 7.440293 6.521016 6.826885 8.349899 28 C 7.054256 6.839037 5.847646 5.984136 7.644244 29 C 6.095648 5.719546 4.609770 4.668076 6.509720 30 H 6.104536 5.504750 4.358453 4.194820 6.154424 31 H 7.723104 7.435340 6.482898 6.523083 8.148714 32 H 8.317823 8.398275 7.538454 7.857882 9.297847 33 H 7.515490 7.804115 6.976392 7.485864 8.836680 34 H 5.857286 6.011436 5.082051 5.592784 7.057248 35 O 5.328682 4.426231 3.038021 2.547841 5.000129 21 22 23 24 25 21 H 0.000000 22 H 2.484503 0.000000 23 H 4.296007 2.473240 0.000000 24 C 6.502869 5.313041 3.071589 0.000000 25 C 6.933285 5.271479 2.906289 1.402099 0.000000 26 C 7.844419 6.056114 3.917296 2.426747 1.396398 27 C 8.327383 6.788514 4.824216 2.802230 2.419131 28 C 7.985153 6.831485 4.933030 2.426550 2.793796 29 C 7.091684 6.146944 4.176935 1.403642 2.422101 30 H 7.090632 6.522263 4.743093 2.151306 3.401176 31 H 8.612318 7.635814 5.896439 3.410202 3.880536 32 H 9.168528 7.565044 5.732643 3.889114 3.403671 33 H 8.379843 6.367297 4.333494 3.409784 2.154030 34 H 6.822998 4.994058 2.574003 2.163132 1.086848 35 O 6.377879 6.158606 4.426561 2.777106 4.052253 26 27 28 29 30 26 C 0.000000 27 C 1.396201 0.000000 28 C 2.418867 1.397072 0.000000 29 C 2.794315 2.419136 1.395023 0.000000 30 H 3.879839 3.407657 2.161692 1.085760 0.000000 31 H 3.403988 2.157199 1.086764 2.153287 2.490932 32 H 2.155626 1.086883 2.157234 3.403898 4.307067 33 H 1.086843 2.157408 3.404774 3.881122 4.966569 34 H 2.151323 3.400661 3.880375 3.410171 4.301505 35 O 5.182866 5.352291 4.468926 3.087807 2.631907 31 32 33 34 35 31 H 0.000000 32 H 2.485485 0.000000 33 H 4.303118 2.484821 0.000000 34 H 4.967045 4.296426 2.472688 0.000000 35 O 5.055308 6.402821 6.148125 4.393251 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.011102 0.019653 0.927584 2 6 0 -0.719523 -1.531273 0.283082 3 6 0 -2.065160 -1.806042 0.581303 4 6 0 -2.647451 -3.006130 0.178214 5 6 0 -1.892684 -3.947847 -0.527027 6 6 0 -0.554817 -3.686802 -0.823498 7 6 0 0.031729 -2.485406 -0.418056 8 1 0 1.073184 -2.290116 -0.652458 9 1 0 0.035840 -4.418304 -1.368560 10 1 0 -2.347389 -4.883733 -0.841108 11 1 0 -3.688974 -3.207952 0.413368 12 1 0 -2.655011 -1.079852 1.134359 13 6 0 1.686395 0.149076 0.194024 14 6 0 1.913771 0.319764 -1.180620 15 6 0 3.216170 0.425255 -1.668221 16 6 0 4.299618 0.366220 -0.786598 17 6 0 4.079369 0.201077 0.581551 18 6 0 2.776445 0.092900 1.072413 19 1 0 2.585376 -0.023098 2.135054 20 1 0 4.921181 0.157557 1.267437 21 1 0 5.313784 0.451679 -1.168183 22 1 0 3.387085 0.558999 -2.733132 23 1 0 1.076427 0.372419 -1.871176 24 6 0 -0.981446 1.366630 0.180984 25 6 0 -1.568127 1.290522 -1.090194 26 6 0 -2.277998 2.377805 -1.603836 27 6 0 -2.411094 3.545240 -0.849677 28 6 0 -1.839639 3.623439 0.422775 29 6 0 -1.128058 2.539673 0.937745 30 1 0 -0.696310 2.581946 1.933075 31 1 0 -1.952022 4.527569 1.015207 32 1 0 -2.965369 4.390056 -1.250153 33 1 0 -2.733210 2.309287 -2.588374 34 1 0 -1.490020 0.377221 -1.674162 35 8 0 0.057984 0.109615 2.428608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3287710 0.3202746 0.2044469 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.8222992623 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.83D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.967138 -0.000406 0.001588 -0.254248 Ang= -29.46 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55030165 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0080 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 -0.000212548 -0.001152782 -0.000283455 2 6 -0.000769747 -0.000044450 0.000499371 3 6 0.000004335 -0.000019988 -0.000200786 4 6 -0.000265878 0.000099189 -0.000099175 5 6 0.000081630 -0.000061459 -0.000127021 6 6 0.000155908 -0.000038261 -0.000274693 7 6 0.000668763 0.000377604 0.000504884 8 1 0.000008355 -0.000382930 0.000228432 9 1 -0.000004999 -0.000022505 -0.000038055 10 1 -0.000012419 0.000044634 -0.000023540 11 1 0.000024081 -0.000039103 -0.000049249 12 1 -0.000029326 -0.000026566 0.000045975 13 6 0.000071671 0.001570376 0.000668401 14 6 -0.000461192 -0.000755335 -0.000346225 15 6 0.000112190 -0.000236934 -0.000197121 16 6 -0.000021575 0.000139135 0.000234013 17 6 0.000217695 0.000047478 0.000258746 18 6 0.000304728 0.000205839 -0.000213725 19 1 -0.000089129 -0.000115706 -0.000021151 20 1 0.000095531 0.000013062 -0.000064914 21 1 0.000044903 0.000007986 -0.000023294 22 1 0.000041806 -0.000002374 0.000053027 23 1 -0.000107254 0.000272444 -0.000451589 24 6 0.000385830 -0.000431435 -0.001204677 25 6 0.000146275 0.000418375 0.000116234 26 6 -0.000247150 -0.000453449 0.000247212 27 6 0.000004038 -0.000310933 -0.000218613 28 6 -0.000165601 0.000194626 0.000223241 29 6 -0.000024056 0.000382805 0.000840429 30 1 -0.000078894 -0.000163784 -0.000115684 31 1 0.000003154 -0.000069802 0.000022059 32 1 0.000045336 -0.000035601 0.000021815 33 1 -0.000017941 -0.000007574 -0.000034234 34 1 0.000022946 0.000031081 -0.000000862 35 8 0.000068532 0.000566337 0.000024221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570376 RMS 0.000339023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899087 RMS 0.000316096 Search for a local minimum. Step number 8 out of a maximum of 197 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= -1.35D-04 DEPred=-1.22D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.5663D+00 4.7457D-01 Trust test= 1.11D+00 RLast= 1.58D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00413 0.00767 0.01055 0.01338 0.01397 Eigenvalues --- 0.01589 0.01731 0.01760 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01766 0.01777 0.01892 0.01959 0.02237 Eigenvalues --- 0.07937 0.08443 0.09462 0.15660 0.15844 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16025 0.16035 0.16154 0.17693 0.19961 Eigenvalues --- 0.21987 0.21998 0.22002 0.22007 0.22015 Eigenvalues --- 0.22060 0.22657 0.23509 0.23605 0.23627 Eigenvalues --- 0.23903 0.24252 0.24876 0.25051 0.34735 Eigenvalues --- 0.34794 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34836 0.34847 0.35700 0.38229 Eigenvalues --- 0.38273 0.38324 0.38450 0.38540 0.39577 Eigenvalues --- 0.41161 0.41708 0.41743 0.41788 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41813 0.41995 Eigenvalues --- 0.42244 0.46675 0.69799 2.44867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-4.74253707D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23040 -0.23040 Iteration 1 RMS(Cart)= 0.01452158 RMS(Int)= 0.00004179 Iteration 2 RMS(Cart)= 0.00007951 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46112 0.00047 0.00051 0.00008 0.00059 3.46171 R2 3.46468 -0.00010 -0.00019 -0.00229 -0.00248 3.46220 R3 3.46233 -0.00034 -0.00059 -0.00130 -0.00189 3.46044 R4 2.84300 -0.00041 0.00038 -0.00077 -0.00039 2.84260 R5 2.65584 -0.00017 -0.00053 -0.00020 -0.00073 2.65510 R6 2.64989 -0.00026 0.00012 -0.00076 -0.00064 2.64926 R7 2.63327 -0.00029 0.00007 -0.00050 -0.00043 2.63284 R8 2.05377 -0.00005 -0.00004 -0.00014 -0.00018 2.05358 R9 2.64147 -0.00033 -0.00021 -0.00045 -0.00067 2.64081 R10 2.05346 -0.00000 -0.00001 0.00004 0.00002 2.05349 R11 2.63610 -0.00021 -0.00004 -0.00019 -0.00023 2.63588 R12 2.05389 -0.00003 -0.00001 -0.00007 -0.00009 2.05380 R13 2.64006 -0.00032 -0.00008 -0.00068 -0.00076 2.63930 R14 2.05369 -0.00001 -0.00001 -0.00001 -0.00003 2.05367 R15 2.05078 -0.00010 0.00032 0.00050 0.00083 2.05160 R16 2.65268 -0.00024 0.00019 -0.00077 -0.00058 2.65210 R17 2.64760 -0.00014 -0.00026 -0.00022 -0.00048 2.64711 R18 2.63556 -0.00020 -0.00003 -0.00042 -0.00045 2.63511 R19 2.05345 -0.00007 0.00033 0.00053 0.00086 2.05431 R20 2.64197 -0.00039 -0.00010 -0.00060 -0.00070 2.64127 R21 2.05376 -0.00001 -0.00004 -0.00000 -0.00005 2.05371 R22 2.63724 -0.00015 -0.00014 -0.00009 -0.00023 2.63701 R23 2.05402 -0.00004 -0.00001 -0.00010 -0.00011 2.05391 R24 2.63903 -0.00035 -0.00006 -0.00054 -0.00060 2.63843 R25 2.05362 -0.00001 -0.00004 0.00002 -0.00001 2.05361 R26 2.05204 0.00004 -0.00009 0.00015 0.00006 2.05211 R27 2.64958 0.00014 0.00031 0.00053 0.00085 2.65043 R28 2.65250 -0.00081 -0.00062 -0.00182 -0.00243 2.65007 R29 2.63881 -0.00058 -0.00027 -0.00120 -0.00147 2.63734 R30 2.05384 -0.00001 -0.00003 -0.00000 -0.00004 2.05381 R31 2.63844 0.00003 0.00004 0.00030 0.00034 2.63877 R32 2.05384 -0.00002 -0.00004 -0.00003 -0.00007 2.05377 R33 2.64008 -0.00035 -0.00034 -0.00068 -0.00101 2.63907 R34 2.05391 -0.00002 -0.00001 -0.00004 -0.00005 2.05386 R35 2.63621 -0.00024 0.00010 -0.00042 -0.00032 2.63589 R36 2.05369 -0.00002 -0.00002 -0.00004 -0.00006 2.05363 R37 2.05179 0.00019 -0.00008 0.00062 0.00055 2.05234 A1 1.85822 0.00107 -0.00162 -0.00239 -0.00400 1.85422 A2 1.83697 -0.00043 -0.00075 -0.00108 -0.00182 1.83515 A3 1.99781 -0.00020 -0.00039 0.00242 0.00203 1.99984 A4 1.85466 -0.00023 0.00352 0.00144 0.00495 1.85962 A5 1.94604 -0.00009 -0.00018 0.00216 0.00197 1.94801 A6 1.96003 -0.00009 -0.00035 -0.00275 -0.00311 1.95692 A7 2.06330 -0.00148 0.00046 -0.00229 -0.00184 2.06146 A8 2.13934 0.00169 -0.00059 0.00211 0.00152 2.14086 A9 2.07833 -0.00021 0.00025 0.00029 0.00053 2.07887 A10 2.10261 0.00016 -0.00017 -0.00012 -0.00029 2.10232 A11 2.09094 -0.00005 0.00001 0.00029 0.00030 2.09123 A12 2.08963 -0.00010 0.00016 -0.00017 -0.00001 2.08962 A13 2.09500 0.00000 0.00011 -0.00006 0.00005 2.09505 A14 2.09194 -0.00005 -0.00009 -0.00019 -0.00028 2.09166 A15 2.09624 0.00005 -0.00002 0.00025 0.00023 2.09647 A16 2.09326 -0.00011 -0.00001 -0.00006 -0.00007 2.09319 A17 2.09442 0.00006 -0.00002 0.00008 0.00006 2.09448 A18 2.09550 0.00005 0.00003 -0.00002 0.00001 2.09551 A19 2.09660 0.00009 -0.00002 0.00019 0.00017 2.09677 A20 2.09658 -0.00001 -0.00011 0.00012 0.00001 2.09659 A21 2.09001 -0.00008 0.00013 -0.00031 -0.00018 2.08983 A22 2.10053 0.00007 -0.00016 -0.00021 -0.00038 2.10015 A23 2.09404 0.00022 -0.00007 0.00044 0.00037 2.09441 A24 2.08860 -0.00029 0.00023 -0.00021 0.00002 2.08863 A25 2.15125 0.00190 -0.00047 0.00340 0.00293 2.15418 A26 2.04569 -0.00163 0.00038 -0.00345 -0.00307 2.04262 A27 2.08611 -0.00028 0.00012 0.00001 0.00013 2.08624 A28 2.09766 0.00013 -0.00009 0.00005 -0.00005 2.09762 A29 2.09833 0.00018 -0.00006 0.00026 0.00019 2.09852 A30 2.08719 -0.00031 0.00015 -0.00031 -0.00015 2.08704 A31 2.09442 0.00009 -0.00003 0.00019 0.00017 2.09459 A32 2.09294 -0.00010 0.00017 -0.00049 -0.00032 2.09262 A33 2.09581 0.00001 -0.00015 0.00030 0.00016 2.09596 A34 2.09544 -0.00016 -0.00001 -0.00033 -0.00034 2.09509 A35 2.09252 0.00009 0.00003 0.00023 0.00026 2.09277 A36 2.09523 0.00007 -0.00002 0.00009 0.00007 2.09530 A37 2.09554 0.00006 0.00016 0.00022 0.00037 2.09591 A38 2.09582 0.00005 0.00002 0.00027 0.00028 2.09610 A39 2.09182 -0.00011 -0.00017 -0.00049 -0.00066 2.09116 A40 2.09718 0.00015 -0.00015 -0.00015 -0.00030 2.09688 A41 2.07249 0.00006 0.00042 0.00070 0.00111 2.07360 A42 2.11344 -0.00021 -0.00027 -0.00053 -0.00079 2.11265 A43 2.16062 -0.00046 -0.00227 -0.00085 -0.00314 2.15748 A44 2.03900 0.00035 0.00206 0.00060 0.00265 2.04165 A45 2.08341 0.00010 0.00023 0.00036 0.00059 2.08400 A46 2.09894 -0.00006 -0.00005 -0.00028 -0.00033 2.09862 A47 2.09749 0.00007 -0.00015 0.00043 0.00027 2.09776 A48 2.08656 -0.00000 0.00018 -0.00015 0.00002 2.08658 A49 2.09535 -0.00007 -0.00021 -0.00016 -0.00037 2.09499 A50 2.09098 0.00004 0.00036 0.00013 0.00049 2.09147 A51 2.09681 0.00002 -0.00015 0.00002 -0.00013 2.09669 A52 2.09414 0.00001 0.00016 0.00011 0.00026 2.09440 A53 2.09383 0.00001 -0.00009 0.00002 -0.00007 2.09376 A54 2.09519 -0.00002 -0.00007 -0.00013 -0.00020 2.09498 A55 2.09599 -0.00001 0.00009 -0.00010 -0.00002 2.09597 A56 2.09529 0.00007 -0.00018 0.00052 0.00034 2.09563 A57 2.09190 -0.00006 0.00009 -0.00043 -0.00033 2.09157 A58 2.09845 0.00002 -0.00022 0.00005 -0.00016 2.09828 A59 2.07743 -0.00006 -0.00048 -0.00032 -0.00081 2.07663 A60 2.10713 0.00004 0.00071 0.00032 0.00102 2.10815 D1 -3.02786 0.00031 0.00069 0.00552 0.00621 -3.02165 D2 0.18595 0.00038 -0.00119 0.00373 0.00254 0.18849 D3 -1.06369 0.00032 0.00364 0.00567 0.00932 -1.05437 D4 2.15012 0.00038 0.00176 0.00389 0.00565 2.15577 D5 1.09691 -0.00024 0.00240 0.00293 0.00533 1.10224 D6 -1.97247 -0.00017 0.00051 0.00115 0.00166 -1.97081 D7 1.14328 0.00004 0.00897 -0.00238 0.00659 1.14987 D8 -2.01617 -0.00007 0.01046 -0.00464 0.00582 -2.01035 D9 -0.80865 0.00016 0.00898 -0.00075 0.00823 -0.80041 D10 2.31509 0.00005 0.01046 -0.00302 0.00746 2.32255 D11 -2.94963 0.00048 0.00723 0.00039 0.00762 -2.94201 D12 0.17411 0.00037 0.00872 -0.00187 0.00684 0.18095 D13 -0.56255 -0.00048 -0.01011 0.00363 -0.00648 -0.56903 D14 2.59836 -0.00058 -0.01129 -0.00319 -0.01448 2.58388 D15 1.40413 0.00044 -0.01078 0.00109 -0.00969 1.39444 D16 -1.71814 0.00034 -0.01196 -0.00573 -0.01769 -1.73583 D17 -2.74694 0.00012 -0.00888 0.00307 -0.00582 -2.75276 D18 0.41398 0.00002 -0.01007 -0.00375 -0.01382 0.40015 D19 -3.07932 -0.00006 -0.00225 -0.00010 -0.00235 -3.08167 D20 0.05712 -0.00003 -0.00298 0.00017 -0.00281 0.05431 D21 -0.00736 -0.00004 -0.00047 0.00170 0.00123 -0.00612 D22 3.12908 -0.00001 -0.00120 0.00197 0.00077 3.12986 D23 3.07832 -0.00012 0.00320 -0.00281 0.00040 3.07872 D24 -0.06840 0.00010 0.00345 0.00257 0.00601 -0.06239 D25 0.00954 -0.00000 0.00129 -0.00450 -0.00321 0.00633 D26 -3.13718 0.00021 0.00153 0.00087 0.00240 -3.13478 D27 0.00098 0.00004 -0.00086 0.00168 0.00081 0.00179 D28 -3.14067 0.00000 0.00009 -0.00130 -0.00121 3.14131 D29 -3.13546 0.00001 -0.00014 0.00141 0.00127 -3.13419 D30 0.00607 -0.00003 0.00082 -0.00157 -0.00075 0.00532 D31 0.00330 -0.00000 0.00138 -0.00229 -0.00091 0.00240 D32 3.14153 -0.00002 0.00105 -0.00057 0.00048 -3.14118 D33 -3.13823 0.00004 0.00043 0.00069 0.00112 -3.13711 D34 -0.00001 0.00002 0.00010 0.00241 0.00251 0.00250 D35 -0.00111 -0.00004 -0.00056 -0.00051 -0.00107 -0.00218 D36 3.13779 -0.00007 -0.00018 0.00013 -0.00005 3.13774 D37 -3.13934 -0.00002 -0.00023 -0.00222 -0.00246 3.14139 D38 -0.00043 -0.00005 0.00015 -0.00158 -0.00144 -0.00187 D39 -0.00538 0.00004 -0.00078 0.00393 0.00315 -0.00222 D40 3.14133 -0.00018 -0.00102 -0.00142 -0.00244 3.13889 D41 3.13889 0.00007 -0.00116 0.00330 0.00214 3.14103 D42 0.00242 -0.00015 -0.00140 -0.00206 -0.00346 -0.00104 D43 3.12940 -0.00000 0.00131 0.00162 0.00292 3.13233 D44 -0.01016 0.00018 0.00229 0.00374 0.00603 -0.00413 D45 0.00606 0.00012 -0.00021 0.00396 0.00375 0.00981 D46 -3.13351 0.00030 0.00077 0.00609 0.00686 -3.12665 D47 -3.12861 -0.00006 -0.00082 -0.00299 -0.00382 -3.13242 D48 -0.00015 0.00003 -0.00070 -0.00136 -0.00206 -0.00221 D49 -0.00418 -0.00014 0.00060 -0.00513 -0.00453 -0.00871 D50 3.12429 -0.00005 0.00072 -0.00349 -0.00277 3.12151 D51 -0.00427 -0.00001 -0.00023 0.00009 -0.00014 -0.00442 D52 -3.13979 0.00001 0.00017 -0.00132 -0.00116 -3.14095 D53 3.13531 -0.00019 -0.00121 -0.00203 -0.00323 3.13208 D54 -0.00021 -0.00017 -0.00081 -0.00344 -0.00424 -0.00446 D55 0.00057 -0.00008 0.00029 -0.00300 -0.00271 -0.00214 D56 -3.13833 0.00002 -0.00083 0.00145 0.00062 -3.13771 D57 3.13608 -0.00010 -0.00010 -0.00159 -0.00169 3.13438 D58 -0.00282 -0.00000 -0.00123 0.00286 0.00163 -0.00119 D59 0.00132 0.00005 0.00009 0.00183 0.00193 0.00324 D60 -3.13901 0.00009 -0.00090 0.00597 0.00506 -3.13394 D61 3.14021 -0.00004 0.00122 -0.00262 -0.00140 3.13881 D62 -0.00011 -0.00000 0.00022 0.00151 0.00173 0.00162 D63 0.00051 0.00006 -0.00054 0.00225 0.00171 0.00222 D64 -3.12764 -0.00004 -0.00067 0.00057 -0.00010 -3.12774 D65 3.14083 0.00002 0.00045 -0.00187 -0.00142 3.13942 D66 0.01268 -0.00008 0.00033 -0.00356 -0.00323 0.00946 D67 -3.10878 -0.00008 -0.00149 -0.00443 -0.00590 -3.11468 D68 0.05412 -0.00006 -0.00006 -0.00433 -0.00438 0.04974 D69 0.01303 0.00002 -0.00025 0.00256 0.00231 0.01534 D70 -3.10725 0.00004 0.00117 0.00265 0.00382 -3.10343 D71 3.11194 0.00006 0.00196 0.00341 0.00539 3.11733 D72 -0.04945 0.00009 0.00233 0.00606 0.00840 -0.04105 D73 -0.01123 -0.00003 0.00087 -0.00308 -0.00221 -0.01344 D74 3.11056 0.00001 0.00124 -0.00043 0.00080 3.11136 D75 -0.00456 -0.00002 -0.00017 -0.00142 -0.00158 -0.00614 D76 -3.13725 -0.00001 -0.00031 -0.00065 -0.00095 -3.13821 D77 3.11586 -0.00003 -0.00159 -0.00150 -0.00308 3.11278 D78 -0.01684 -0.00002 -0.00173 -0.00073 -0.00246 -0.01929 D79 -0.00583 0.00001 -0.00001 0.00077 0.00075 -0.00508 D80 -3.13977 0.00003 -0.00043 0.00244 0.00201 -3.13776 D81 3.12683 0.00000 0.00013 -0.00001 0.00013 3.12696 D82 -0.00710 0.00002 -0.00028 0.00167 0.00139 -0.00571 D83 0.00763 -0.00001 0.00062 -0.00128 -0.00066 0.00697 D84 -3.12967 0.00001 0.00013 0.00099 0.00112 -3.12855 D85 3.14156 -0.00004 0.00104 -0.00296 -0.00192 3.13964 D86 0.00426 -0.00001 0.00055 -0.00069 -0.00014 0.00411 D87 0.00095 0.00002 -0.00105 0.00245 0.00140 0.00235 D88 -3.12050 -0.00001 -0.00142 -0.00024 -0.00165 -3.12215 D89 3.13826 -0.00001 -0.00056 0.00019 -0.00037 3.13790 D90 0.01681 -0.00004 -0.00092 -0.00250 -0.00342 0.01340 Item Value Threshold Converged? Maximum Force 0.001899 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.067401 0.001800 NO RMS Displacement 0.014514 0.001200 NO Predicted change in Energy=-2.376380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.034073 -0.021564 -0.142423 2 6 0 0.060894 -0.118116 1.686694 3 6 0 1.306644 -0.065042 2.334282 4 6 0 1.389829 -0.205844 3.717891 5 6 0 0.229975 -0.403582 4.471892 6 6 0 -1.010868 -0.462714 3.837537 7 6 0 -1.096769 -0.322095 2.450636 8 1 0 -2.066206 -0.371888 1.964454 9 1 0 -1.914499 -0.619948 4.420429 10 1 0 0.295445 -0.512969 5.551213 11 1 0 2.358511 -0.163450 4.208488 12 1 0 2.212481 0.081605 1.752138 13 6 0 -1.730101 0.091123 -0.623718 14 6 0 -2.548481 1.187284 -0.310177 15 6 0 -3.881115 1.207290 -0.720240 16 6 0 -4.404086 0.136211 -1.450208 17 6 0 -3.592644 -0.952664 -1.771421 18 6 0 -2.258287 -0.976305 -1.361172 19 1 0 -1.609504 -1.809783 -1.613428 20 1 0 -3.996341 -1.782688 -2.345051 21 1 0 -5.442040 0.155209 -1.772088 22 1 0 -4.510510 2.058761 -0.475408 23 1 0 -2.146598 2.028092 0.249563 24 6 0 0.789534 1.596654 -0.547265 25 6 0 0.666966 2.735138 0.262655 26 6 0 1.245751 3.942813 -0.130126 27 6 0 1.956409 4.019757 -1.329675 28 6 0 2.093443 2.886389 -2.134044 29 6 0 1.514132 1.678600 -1.745114 30 1 0 1.628732 0.785892 -2.352933 31 1 0 2.656550 2.941976 -3.061842 32 1 0 2.409721 4.959935 -1.632717 33 1 0 1.149349 4.820081 0.504111 34 1 0 0.138593 2.677216 1.210634 35 8 0 0.726869 -1.160421 -0.839400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831860 0.000000 3 C 2.784852 1.405020 0.000000 4 C 4.095615 2.428894 1.393240 0.000000 5 C 4.634244 2.804890 2.417271 1.397454 0.000000 6 C 4.138430 2.427663 2.790839 2.417363 1.394846 7 C 2.844834 1.401927 2.419919 2.793317 2.419166 8 H 2.995469 2.160117 3.406911 3.878955 3.400102 9 H 4.997461 3.409886 3.877588 3.403472 2.155975 10 H 5.720777 3.891713 3.401735 2.157097 1.086824 11 H 4.934934 3.411825 2.151454 1.086659 2.158173 12 H 2.888852 2.161828 1.086710 2.150249 3.400412 13 C 1.832116 2.930776 4.242166 5.354598 5.481959 14 C 2.856403 3.535590 4.839780 5.803138 5.754898 15 C 4.143990 4.805150 6.153193 7.033975 6.815732 16 C 4.629519 5.462681 6.853854 7.771467 7.539043 17 C 4.083339 5.099350 6.453503 7.450860 7.341176 18 C 2.766187 3.924866 5.214932 6.300733 6.367424 19 H 2.839530 4.067281 5.208883 6.323890 6.510930 20 H 4.919082 5.957090 7.277920 8.261751 8.138452 21 H 5.716193 6.505394 7.902880 8.771810 8.454069 22 H 5.009177 5.505561 6.800307 7.584602 7.280872 23 H 3.018289 3.397730 4.544463 5.433791 5.421180 24 C 1.831187 2.908938 3.366296 4.669144 5.431941 25 C 2.857280 3.245961 3.541445 4.594623 5.268795 26 C 4.145431 4.603896 4.705307 5.660331 6.411047 27 C 4.630034 5.460169 5.525609 6.607165 7.496978 28 C 4.082126 5.268429 5.412572 6.655983 7.611492 29 C 2.765818 4.137317 4.441262 5.780225 6.680995 30 H 2.842759 4.426504 4.774706 6.155934 7.067504 31 H 4.917618 6.216927 6.323176 7.581433 8.592914 32 H 5.716643 6.505541 6.496480 7.506960 8.413373 33 H 5.010327 5.193171 5.219070 5.970439 6.623835 34 H 3.020779 2.836644 3.185420 4.020443 4.487256 35 O 1.504240 2.812663 3.407089 4.703152 5.387906 6 7 8 9 10 6 C 0.000000 7 C 1.396656 0.000000 8 H 2.151842 1.085661 0.000000 9 H 1.086754 2.153482 2.473128 0.000000 10 H 2.155380 3.404155 4.296759 2.484747 0.000000 11 H 3.402922 3.879971 4.965607 4.302548 2.486225 12 H 3.877519 3.406173 4.307888 4.964264 4.296687 13 C 4.552673 3.165993 2.650657 5.097357 6.526679 14 C 4.721258 3.465224 2.799563 5.103592 6.733102 15 C 5.639198 4.488436 3.604897 5.799384 7.728781 16 C 6.311330 5.134684 4.169385 6.421387 8.457359 17 C 6.194031 4.944975 4.077263 6.423852 8.302501 18 C 5.370885 4.038192 3.385558 5.802766 7.383582 19 H 5.646768 4.358065 3.882958 6.157611 7.526130 20 H 6.991408 5.791327 4.928247 7.173406 9.076486 21 H 7.175305 6.077877 5.063184 7.168799 9.327160 22 H 6.099739 5.087616 4.223221 6.154996 8.125956 23 H 4.513042 3.386774 2.950799 4.945918 6.366165 24 C 5.168068 4.028293 4.282422 6.074792 6.471944 25 C 5.081453 4.152673 4.474367 5.933603 6.217481 26 C 6.343764 5.507919 5.828633 7.177292 7.282492 27 C 7.456363 6.516465 6.805825 8.341132 8.405416 28 C 7.517514 6.441360 6.687057 8.445065 8.593695 29 C 6.490519 5.331407 5.548352 7.419754 7.715215 30 H 6.844591 5.632963 5.799384 7.772343 8.120358 31 H 8.523104 7.424889 7.651783 9.463941 9.575812 32 H 8.427884 7.541159 7.835936 9.299169 9.275326 33 H 6.609553 5.939359 6.279247 7.370118 7.392146 34 H 4.252180 3.472692 3.837501 5.038776 5.389110 35 O 5.037883 3.853931 4.035425 5.910562 6.437799 11 12 13 14 15 11 H 0.000000 12 H 2.472859 0.000000 13 C 6.334964 4.603122 0.000000 14 C 6.805981 5.304943 1.403432 0.000000 15 C 8.068719 6.671711 2.425285 1.394442 0.000000 16 C 8.822888 7.350984 2.799164 2.418201 1.397699 17 C 8.473395 6.869109 2.424001 2.793723 2.419421 18 C 7.279881 5.549742 1.400793 2.422791 2.795076 19 H 7.235349 5.432491 2.146512 3.400375 3.880816 20 H 9.271190 7.668900 3.407345 3.880431 3.404887 21 H 9.834502 8.427175 3.886046 3.402212 2.156327 22 H 8.605844 7.353211 3.409438 2.153214 1.086776 23 H 6.385292 5.004809 2.165165 1.087095 2.150066 24 C 5.308186 3.099581 2.936158 3.371370 4.690041 25 C 5.180033 3.412977 3.677281 3.614289 4.897493 26 C 6.076447 4.403000 4.892325 4.692713 5.840897 27 C 6.952133 5.007213 5.433497 5.418146 6.508307 28 C 7.042690 4.794099 4.971326 5.268862 6.365027 29 C 6.288998 3.907538 3.781885 4.336502 5.511913 30 H 6.669788 4.205757 3.841178 4.667234 5.762090 31 H 7.911397 5.617234 5.771873 6.143529 7.157745 32 H 7.769901 5.940896 6.470048 6.369126 7.381705 33 H 6.326142 5.014078 5.650334 5.247306 6.313229 34 H 4.688768 3.366219 3.680318 3.428284 4.695425 35 O 5.397905 3.235079 2.765788 4.064445 5.182063 16 17 18 19 20 16 C 0.000000 17 C 1.395444 0.000000 18 C 2.418693 1.396199 0.000000 19 H 3.409285 2.166208 1.085928 0.000000 20 H 2.156194 1.086721 2.153859 2.496597 0.000000 21 H 1.086883 2.155840 3.403742 4.309837 2.484708 22 H 2.158184 3.404527 3.881843 4.967550 4.303099 23 H 3.400689 3.880764 3.410768 4.299825 4.967456 24 C 5.470090 5.215464 4.070844 4.300686 6.128343 25 C 5.950116 5.990127 4.996871 5.418331 6.996950 26 C 6.939272 7.075988 6.163722 6.591285 8.072595 27 C 7.453345 7.464053 6.536457 6.839575 8.374639 28 C 7.088653 6.870328 5.869862 6.003074 7.676606 29 C 6.123009 5.744859 4.628939 4.684364 6.534964 30 H 6.134484 5.533851 4.381534 4.215516 6.183779 31 H 7.766741 7.475683 6.511592 6.548003 8.191289 32 H 8.350424 8.426532 7.556651 7.872968 9.327809 33 H 7.523207 7.809554 6.977775 7.486678 8.842647 34 H 5.845744 5.999234 5.070250 5.582503 7.044950 35 O 5.327386 4.423802 3.036001 2.545473 4.996291 21 22 23 24 25 21 H 0.000000 22 H 2.484479 0.000000 23 H 4.295893 2.472772 0.000000 24 C 6.512332 5.320636 3.072775 0.000000 25 C 6.936581 5.273374 2.901074 1.402547 0.000000 26 C 7.859296 6.066581 3.913867 2.426232 1.395618 27 C 8.358678 6.811483 4.826530 2.800927 2.418351 28 C 8.023332 6.859171 4.939252 2.425173 2.793184 29 C 7.121079 6.168709 4.183518 1.402355 2.421796 30 H 7.122567 6.544890 4.750702 2.149890 3.400861 31 H 8.661218 7.670493 5.905153 3.408628 3.879885 32 H 9.206246 7.592480 5.735741 3.887785 3.402844 33 H 8.389787 6.373252 4.327039 3.409596 2.153598 34 H 6.811800 4.983912 2.562639 2.163688 1.086829 35 O 6.376224 6.158389 4.428236 2.773217 4.048888 26 27 28 29 30 26 C 0.000000 27 C 1.396378 0.000000 28 C 2.418740 1.396535 0.000000 29 C 2.794078 2.418514 1.394855 0.000000 30 H 3.879910 3.407684 2.162396 1.086051 0.000000 31 H 3.403966 2.156898 1.086733 2.152908 2.491518 32 H 2.155723 1.086858 2.156607 3.403215 4.307121 33 H 1.086807 2.157460 3.404459 3.880848 4.966608 34 H 2.150621 3.400006 3.879699 3.409660 4.300772 35 O 5.178350 5.346623 4.463216 3.082230 2.625314 31 32 33 34 35 31 H 0.000000 32 H 2.485051 0.000000 33 H 4.302900 2.484779 0.000000 34 H 4.966312 4.295750 2.472382 0.000000 35 O 5.049018 6.396881 6.144096 4.390463 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.013304 0.029850 0.926966 2 6 0 -0.540541 -1.594121 0.285338 3 6 0 -1.850369 -2.009831 0.577938 4 6 0 -2.299036 -3.266001 0.175628 5 6 0 -1.444373 -4.123641 -0.522142 6 6 0 -0.140673 -3.721898 -0.812941 7 6 0 0.311457 -2.463233 -0.410465 8 1 0 1.328426 -2.159278 -0.638602 9 1 0 0.527780 -4.387734 -1.352262 10 1 0 -1.795042 -5.103272 -0.836051 11 1 0 -3.313951 -3.577510 0.407443 12 1 0 -2.517033 -1.349689 1.126309 13 6 0 1.663176 0.335713 0.191425 14 6 0 1.872768 0.532505 -1.182244 15 6 0 3.157759 0.771356 -1.668265 16 6 0 4.240857 0.820609 -0.786202 17 6 0 4.036989 0.633403 0.581518 18 6 0 2.751791 0.392749 1.071132 19 1 0 2.573523 0.257557 2.133762 20 1 0 4.877411 0.678578 1.268986 21 1 0 5.241199 1.010490 -1.166433 22 1 0 3.314656 0.923705 -2.732810 23 1 0 1.034211 0.504500 -1.873485 24 6 0 -1.125877 1.253356 0.179606 25 6 0 -1.694321 1.108026 -1.094320 26 6 0 -2.529526 2.100764 -1.608765 27 6 0 -2.808293 3.240832 -0.852190 28 6 0 -2.256128 3.385268 0.422393 29 6 0 -1.419228 2.395748 0.938213 30 1 0 -0.998112 2.487917 1.935044 31 1 0 -2.482036 4.266373 1.017043 32 1 0 -3.461734 4.011573 -1.252483 33 1 0 -2.968977 1.979838 -2.595380 34 1 0 -1.504170 0.211602 -1.678670 35 8 0 0.048212 0.130998 2.427396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3303266 0.3192239 0.2045840 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1571.3184484136 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.82D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998456 0.000808 0.000232 -0.055535 Ang= 6.37 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55032957 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0080 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 0.000031157 -0.001004638 0.000209032 2 6 -0.000462681 0.000203894 0.000017891 3 6 0.000099075 -0.000129849 -0.000046230 4 6 0.000093201 -0.000040509 -0.000019531 5 6 -0.000030447 0.000028392 0.000074099 6 6 -0.000032410 0.000077748 0.000026005 7 6 0.000290873 -0.000157908 0.000127533 8 1 0.000288404 -0.000196881 0.000351317 9 1 -0.000009802 -0.000013741 -0.000008131 10 1 -0.000008480 -0.000032438 0.000003784 11 1 0.000005617 0.000020018 -0.000003021 12 1 0.000009429 0.000012178 0.000006121 13 6 0.000245626 0.001461959 -0.000034047 14 6 -0.000134550 -0.000280389 -0.000112710 15 6 -0.000035558 -0.000035758 0.000038130 16 6 -0.000078803 0.000068946 -0.000041280 17 6 0.000070875 -0.000069270 -0.000078987 18 6 0.000019662 -0.000081581 -0.000123147 19 1 -0.000040607 -0.000042565 0.000025227 20 1 -0.000005823 -0.000025934 0.000023539 21 1 -0.000007922 -0.000013159 0.000016647 22 1 0.000030829 0.000031919 0.000007722 23 1 -0.000260516 -0.000075914 -0.000441473 24 6 0.000039085 -0.000051739 0.000023854 25 6 0.000027460 0.000141959 0.000039609 26 6 -0.000062898 -0.000068672 0.000092824 27 6 0.000051408 0.000000199 -0.000110420 28 6 0.000119150 0.000128071 -0.000011165 29 6 -0.000181589 -0.000039233 0.000019406 30 1 0.000035608 0.000013441 -0.000002743 31 1 -0.000012355 -0.000016948 -0.000013531 32 1 -0.000002352 0.000010490 -0.000000541 33 1 0.000008388 0.000007749 -0.000002077 34 1 -0.000039454 0.000018077 -0.000057048 35 8 -0.000059598 0.000152086 0.000003341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461959 RMS 0.000207859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001571310 RMS 0.000276934 Search for a local minimum. Step number 9 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.79D-05 DEPred=-2.38D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 2.5663D+00 1.3793D-01 Trust test= 1.17D+00 RLast= 4.60D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00391 0.00748 0.01054 0.01369 0.01398 Eigenvalues --- 0.01604 0.01722 0.01757 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01775 0.01811 0.01902 0.02017 0.02142 Eigenvalues --- 0.07943 0.08492 0.09459 0.15493 0.15852 Eigenvalues --- 0.15993 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16014 Eigenvalues --- 0.16024 0.16035 0.16138 0.17584 0.19050 Eigenvalues --- 0.21984 0.21998 0.22002 0.22007 0.22019 Eigenvalues --- 0.22063 0.22616 0.23510 0.23622 0.23628 Eigenvalues --- 0.23926 0.24251 0.24781 0.25073 0.34698 Eigenvalues --- 0.34792 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34821 0.34835 0.34840 0.35588 0.38257 Eigenvalues --- 0.38271 0.38312 0.38469 0.38573 0.39426 Eigenvalues --- 0.40972 0.41706 0.41728 0.41788 0.41790 Eigenvalues --- 0.41790 0.41790 0.41810 0.41858 0.42005 Eigenvalues --- 0.42230 0.48931 0.69687 2.32409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.19804846D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05563 0.04337 -0.09900 Iteration 1 RMS(Cart)= 0.00570601 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46171 0.00055 0.00025 0.00000 0.00025 3.46197 R2 3.46220 0.00044 -0.00022 -0.00053 -0.00075 3.46145 R3 3.46044 0.00012 -0.00036 0.00029 -0.00007 3.46037 R4 2.84260 -0.00014 0.00014 -0.00029 -0.00015 2.84245 R5 2.65510 0.00021 -0.00027 0.00040 0.00013 2.65524 R6 2.64926 -0.00002 0.00002 -0.00022 -0.00020 2.64906 R7 2.63284 0.00001 0.00000 0.00014 0.00014 2.63298 R8 2.05358 0.00001 -0.00003 0.00002 -0.00000 2.05358 R9 2.64081 -0.00003 -0.00013 0.00026 0.00013 2.64094 R10 2.05349 0.00000 -0.00000 0.00003 0.00003 2.05351 R11 2.63588 -0.00006 -0.00003 0.00017 0.00014 2.63602 R12 2.05380 0.00001 -0.00001 0.00002 0.00001 2.05381 R13 2.63930 0.00006 -0.00008 0.00012 0.00004 2.63933 R14 2.05367 0.00001 -0.00001 0.00003 0.00002 2.05369 R15 2.05160 -0.00041 0.00019 -0.00003 0.00016 2.05176 R16 2.65210 -0.00005 0.00005 -0.00028 -0.00023 2.65188 R17 2.64711 0.00029 -0.00014 0.00055 0.00042 2.64753 R18 2.63511 0.00005 -0.00004 0.00013 0.00010 2.63521 R19 2.05431 -0.00038 0.00019 0.00003 0.00023 2.05454 R20 2.64127 -0.00005 -0.00008 0.00012 0.00004 2.64130 R21 2.05371 0.00001 -0.00002 0.00004 0.00002 2.05373 R22 2.63701 -0.00003 -0.00008 0.00030 0.00023 2.63723 R23 2.05391 0.00000 -0.00001 0.00000 -0.00001 2.05390 R24 2.63843 -0.00002 -0.00006 0.00012 0.00006 2.63850 R25 2.05361 0.00001 -0.00002 0.00005 0.00003 2.05364 R26 2.05211 0.00000 -0.00003 0.00002 -0.00002 2.05209 R27 2.65043 0.00011 0.00018 0.00036 0.00054 2.65097 R28 2.65007 0.00001 -0.00040 -0.00007 -0.00047 2.64960 R29 2.63734 -0.00002 -0.00020 -0.00004 -0.00024 2.63710 R30 2.05381 -0.00003 -0.00002 -0.00002 -0.00004 2.05377 R31 2.63877 0.00010 0.00003 0.00041 0.00044 2.63921 R32 2.05377 0.00000 -0.00002 0.00003 0.00001 2.05378 R33 2.63907 -0.00004 -0.00020 -0.00002 -0.00022 2.63885 R34 2.05386 0.00001 -0.00001 0.00003 0.00002 2.05389 R35 2.63589 0.00012 0.00003 0.00040 0.00042 2.63632 R36 2.05363 0.00000 -0.00001 0.00002 0.00001 2.05364 R37 2.05234 -0.00001 -0.00000 0.00006 0.00006 2.05240 A1 1.85422 0.00157 -0.00092 -0.00012 -0.00104 1.85318 A2 1.83515 -0.00029 -0.00042 0.00045 0.00003 1.83519 A3 1.99984 -0.00051 -0.00005 0.00052 0.00046 2.00030 A4 1.85962 -0.00072 0.00179 -0.00026 0.00152 1.86114 A5 1.94801 -0.00029 0.00003 0.00022 0.00024 1.94825 A6 1.95692 0.00027 -0.00032 -0.00081 -0.00114 1.95578 A7 2.06146 -0.00107 0.00010 -0.00097 -0.00087 2.06058 A8 2.14086 0.00143 -0.00017 0.00086 0.00069 2.14155 A9 2.07887 -0.00037 0.00014 -0.00009 0.00004 2.07891 A10 2.10232 0.00024 -0.00009 0.00008 -0.00001 2.10231 A11 2.09123 -0.00011 0.00002 0.00006 0.00008 2.09131 A12 2.08962 -0.00013 0.00007 -0.00013 -0.00006 2.08956 A13 2.09505 -0.00002 0.00005 -0.00009 -0.00004 2.09501 A14 2.09166 0.00000 -0.00005 -0.00001 -0.00006 2.09160 A15 2.09647 0.00002 0.00000 0.00010 0.00010 2.09657 A16 2.09319 -0.00010 -0.00001 -0.00005 -0.00006 2.09313 A17 2.09448 0.00006 -0.00000 0.00012 0.00012 2.09460 A18 2.09551 0.00004 0.00001 -0.00007 -0.00006 2.09546 A19 2.09677 0.00008 0.00000 0.00004 0.00004 2.09681 A20 2.09659 -0.00003 -0.00005 0.00008 0.00003 2.09662 A21 2.08983 -0.00005 0.00005 -0.00013 -0.00008 2.08975 A22 2.10015 0.00018 -0.00009 0.00011 0.00002 2.10017 A23 2.09441 0.00013 -0.00001 0.00005 0.00004 2.09445 A24 2.08863 -0.00031 0.00010 -0.00016 -0.00006 2.08857 A25 2.15418 0.00144 -0.00004 0.00127 0.00123 2.15541 A26 2.04262 -0.00106 -0.00001 -0.00106 -0.00107 2.04154 A27 2.08624 -0.00039 0.00006 -0.00020 -0.00014 2.08610 A28 2.09762 0.00018 -0.00004 0.00017 0.00013 2.09775 A29 2.09852 0.00013 -0.00002 0.00004 0.00002 2.09854 A30 2.08704 -0.00031 0.00006 -0.00022 -0.00017 2.08687 A31 2.09459 0.00010 -0.00000 0.00011 0.00011 2.09470 A32 2.09262 -0.00009 0.00006 -0.00036 -0.00031 2.09231 A33 2.09596 -0.00001 -0.00005 0.00025 0.00020 2.09616 A34 2.09509 -0.00011 -0.00002 -0.00015 -0.00017 2.09492 A35 2.09277 0.00006 0.00003 0.00009 0.00011 2.09289 A36 2.09530 0.00005 -0.00000 0.00006 0.00006 2.09536 A37 2.09591 -0.00002 0.00009 -0.00003 0.00005 2.09597 A38 2.09610 0.00002 0.00002 0.00007 0.00009 2.09620 A39 2.09116 0.00000 -0.00011 -0.00003 -0.00014 2.09102 A40 2.09688 0.00024 -0.00008 0.00010 0.00002 2.09689 A41 2.07360 -0.00008 0.00024 0.00013 0.00037 2.07398 A42 2.11265 -0.00016 -0.00016 -0.00022 -0.00038 2.11227 A43 2.15748 0.00010 -0.00115 0.00036 -0.00079 2.15669 A44 2.04165 -0.00003 0.00103 -0.00022 0.00081 2.04245 A45 2.08400 -0.00007 0.00013 -0.00014 -0.00001 2.08399 A46 2.09862 0.00002 -0.00004 0.00001 -0.00003 2.09859 A47 2.09776 -0.00001 -0.00005 -0.00001 -0.00006 2.09770 A48 2.08658 -0.00001 0.00008 0.00002 0.00010 2.08668 A49 2.09499 0.00003 -0.00011 0.00011 0.00000 2.09499 A50 2.09147 -0.00001 0.00018 0.00002 0.00020 2.09167 A51 2.09669 -0.00003 -0.00007 -0.00013 -0.00020 2.09649 A52 2.09440 -0.00002 0.00008 -0.00008 -0.00000 2.09440 A53 2.09376 0.00001 -0.00004 0.00001 -0.00003 2.09373 A54 2.09498 0.00002 -0.00004 0.00007 0.00003 2.09502 A55 2.09597 -0.00002 0.00004 -0.00009 -0.00006 2.09591 A56 2.09563 0.00003 -0.00006 0.00025 0.00019 2.09582 A57 2.09157 -0.00001 0.00002 -0.00015 -0.00013 2.09144 A58 2.09828 0.00006 -0.00010 0.00021 0.00011 2.09839 A59 2.07663 -0.00000 -0.00025 0.00003 -0.00022 2.07641 A60 2.10815 -0.00006 0.00036 -0.00026 0.00010 2.10825 D1 -3.02165 0.00032 0.00064 0.00135 0.00199 -3.01966 D2 0.18849 0.00045 -0.00037 0.00477 0.00440 0.19288 D3 -1.05437 0.00004 0.00208 0.00119 0.00328 -1.05109 D4 2.15577 0.00017 0.00107 0.00461 0.00568 2.16145 D5 1.10224 -0.00015 0.00133 0.00082 0.00215 1.10438 D6 -1.97081 -0.00002 0.00031 0.00424 0.00456 -1.96626 D7 1.14987 0.00011 0.00422 -0.00153 0.00269 1.15257 D8 -2.01035 0.00006 0.00482 -0.00107 0.00374 -2.00661 D9 -0.80041 0.00007 0.00431 -0.00187 0.00245 -0.79796 D10 2.32255 0.00001 0.00491 -0.00141 0.00350 2.32605 D11 -2.94201 0.00039 0.00353 -0.00082 0.00271 -2.93930 D12 0.18095 0.00033 0.00413 -0.00037 0.00376 0.18471 D13 -0.56903 -0.00070 -0.00470 -0.00065 -0.00536 -0.57438 D14 2.58388 -0.00067 -0.00566 0.00015 -0.00550 2.57838 D15 1.39444 0.00064 -0.00517 -0.00071 -0.00588 1.38856 D16 -1.73583 0.00067 -0.00612 0.00010 -0.00602 -1.74186 D17 -2.75276 -0.00003 -0.00414 -0.00111 -0.00525 -2.75801 D18 0.40015 -0.00001 -0.00509 -0.00030 -0.00540 0.39476 D19 -3.08167 -0.00001 -0.00110 0.00179 0.00069 -3.08098 D20 0.05431 0.00002 -0.00144 0.00265 0.00122 0.05552 D21 -0.00612 -0.00007 -0.00013 -0.00146 -0.00160 -0.00772 D22 3.12986 -0.00003 -0.00047 -0.00060 -0.00107 3.12878 D23 3.07872 -0.00007 0.00140 -0.00134 0.00006 3.07878 D24 -0.06239 -0.00001 0.00182 -0.00201 -0.00019 -0.06258 D25 0.00633 0.00009 0.00038 0.00215 0.00252 0.00885 D26 -3.13478 0.00016 0.00079 0.00148 0.00227 -3.13251 D27 0.00179 0.00001 -0.00033 0.00025 -0.00008 0.00171 D28 3.14131 0.00003 -0.00003 0.00051 0.00048 -3.14140 D29 -3.13419 -0.00003 0.00001 -0.00061 -0.00060 -3.13479 D30 0.00532 -0.00001 0.00031 -0.00035 -0.00004 0.00528 D31 0.00240 0.00003 0.00054 0.00030 0.00085 0.00324 D32 -3.14118 -0.00001 0.00048 -0.00057 -0.00009 -3.14128 D33 -3.13711 0.00001 0.00025 0.00004 0.00029 -3.13682 D34 0.00250 -0.00003 0.00018 -0.00084 -0.00065 0.00184 D35 -0.00218 -0.00001 -0.00030 0.00038 0.00008 -0.00210 D36 3.13774 -0.00006 -0.00008 -0.00113 -0.00121 3.13653 D37 3.14139 0.00003 -0.00024 0.00126 0.00102 -3.14077 D38 -0.00187 -0.00002 -0.00002 -0.00025 -0.00027 -0.00214 D39 -0.00222 -0.00005 -0.00016 -0.00162 -0.00178 -0.00401 D40 3.13889 -0.00012 -0.00058 -0.00096 -0.00153 3.13736 D41 3.14103 0.00000 -0.00038 -0.00012 -0.00050 3.14053 D42 -0.00104 -0.00006 -0.00079 0.00055 -0.00024 -0.00129 D43 3.13233 -0.00002 0.00073 0.00042 0.00115 3.13348 D44 -0.00413 0.00010 0.00132 0.00156 0.00289 -0.00125 D45 0.00981 0.00004 0.00012 -0.00003 0.00008 0.00989 D46 -3.12665 0.00016 0.00071 0.00111 0.00182 -3.12483 D47 -3.13242 -0.00001 -0.00056 -0.00044 -0.00100 -3.13343 D48 -0.00221 0.00004 -0.00042 0.00082 0.00040 -0.00181 D49 -0.00871 -0.00005 0.00001 0.00001 0.00002 -0.00869 D50 3.12151 0.00001 0.00015 0.00127 0.00142 3.12293 D51 -0.00442 -0.00002 -0.00011 0.00001 -0.00010 -0.00452 D52 -3.14095 0.00002 0.00001 0.00033 0.00034 -3.14061 D53 3.13208 -0.00013 -0.00070 -0.00113 -0.00183 3.13025 D54 -0.00446 -0.00009 -0.00058 -0.00080 -0.00139 -0.00584 D55 -0.00214 -0.00002 -0.00002 0.00004 0.00001 -0.00213 D56 -3.13771 -0.00001 -0.00032 -0.00044 -0.00076 -3.13847 D57 3.13438 -0.00005 -0.00014 -0.00029 -0.00043 3.13396 D58 -0.00119 -0.00005 -0.00044 -0.00077 -0.00120 -0.00239 D59 0.00324 0.00001 0.00015 -0.00006 0.00009 0.00333 D60 -3.13394 -0.00001 -0.00011 -0.00076 -0.00086 -3.13481 D61 3.13881 0.00000 0.00045 0.00042 0.00086 3.13967 D62 0.00162 -0.00002 0.00019 -0.00028 -0.00009 0.00153 D63 0.00222 0.00002 -0.00014 0.00003 -0.00010 0.00211 D64 -3.12774 -0.00004 -0.00029 -0.00125 -0.00154 -3.12929 D65 3.13942 0.00004 0.00012 0.00073 0.00084 3.14026 D66 0.00946 -0.00001 -0.00004 -0.00056 -0.00060 0.00886 D67 -3.11468 -0.00000 -0.00097 -0.00005 -0.00101 -3.11569 D68 0.04974 -0.00002 -0.00027 -0.00125 -0.00152 0.04822 D69 0.01534 -0.00002 0.00002 -0.00088 -0.00086 0.01448 D70 -3.10343 -0.00005 0.00072 -0.00208 -0.00136 -3.10479 D71 3.11733 0.00001 0.00114 0.00047 0.00162 3.11895 D72 -0.04105 -0.00002 0.00147 -0.00082 0.00066 -0.04039 D73 -0.01344 0.00003 0.00025 0.00124 0.00149 -0.01195 D74 3.11136 0.00000 0.00058 -0.00005 0.00053 3.11189 D75 -0.00614 0.00000 -0.00016 0.00009 -0.00007 -0.00621 D76 -3.13821 0.00000 -0.00019 -0.00002 -0.00021 -3.13841 D77 3.11278 0.00003 -0.00085 0.00128 0.00043 3.11320 D78 -0.01929 0.00002 -0.00088 0.00117 0.00029 -0.01900 D79 -0.00508 0.00000 0.00004 0.00035 0.00038 -0.00470 D80 -3.13776 -0.00000 -0.00007 0.00033 0.00025 -3.13750 D81 3.12696 0.00001 0.00006 0.00046 0.00052 3.12748 D82 -0.00571 0.00000 -0.00004 0.00044 0.00039 -0.00532 D83 0.00697 0.00000 0.00023 0.00002 0.00025 0.00722 D84 -3.12855 -0.00001 0.00012 -0.00036 -0.00024 -3.12880 D85 3.13964 0.00001 0.00034 0.00004 0.00038 3.14002 D86 0.00411 -0.00000 0.00023 -0.00034 -0.00011 0.00400 D87 0.00235 -0.00002 -0.00038 -0.00082 -0.00119 0.00116 D88 -3.12215 0.00001 -0.00070 0.00049 -0.00021 -3.12235 D89 3.13790 -0.00001 -0.00026 -0.00044 -0.00070 3.13719 D90 0.01340 0.00002 -0.00059 0.00087 0.00029 0.01368 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.027724 0.001800 NO RMS Displacement 0.005705 0.001200 NO Predicted change in Energy=-5.894530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.032332 -0.019492 -0.144637 2 6 0 0.059173 -0.116965 1.684565 3 6 0 1.305383 -0.061730 2.331240 4 6 0 1.389996 -0.203845 3.714704 5 6 0 0.231098 -0.404970 4.469408 6 6 0 -1.010017 -0.467162 3.835712 7 6 0 -1.097146 -0.326339 2.448889 8 1 0 -2.066695 -0.379972 1.963156 9 1 0 -1.912797 -0.628150 4.418916 10 1 0 0.297514 -0.515482 5.548560 11 1 0 2.358964 -0.159306 4.204575 12 1 0 2.210408 0.088109 1.748650 13 6 0 -1.731964 0.093446 -0.623911 14 6 0 -2.550440 1.189971 -0.312436 15 6 0 -3.883800 1.208103 -0.720397 16 6 0 -4.407543 0.134694 -1.446415 17 6 0 -3.595927 -0.954754 -1.765759 18 6 0 -2.260895 -0.976561 -1.357500 19 1 0 -1.612784 -1.811273 -1.607354 20 1 0 -4.000203 -1.787104 -2.335631 21 1 0 -5.446219 0.151898 -1.766044 22 1 0 -4.512877 2.060295 -0.477208 23 1 0 -2.147735 2.033537 0.242777 24 6 0 0.789913 1.597859 -0.548815 25 6 0 0.663136 2.737443 0.259406 26 6 0 1.244525 3.944389 -0.131317 27 6 0 1.962180 4.019819 -1.327062 28 6 0 2.103022 2.885748 -2.129581 29 6 0 1.520315 1.678604 -1.742925 30 1 0 1.637524 0.785219 -2.349305 31 1 0 2.671221 2.940004 -3.054354 32 1 0 2.417737 4.959484 -1.628369 33 1 0 1.144808 4.822521 0.501217 34 1 0 0.128975 2.680722 1.204186 35 8 0 0.724669 -1.157809 -0.842774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831994 0.000000 3 C 2.784315 1.405091 0.000000 4 C 4.095333 2.429013 1.393315 0.000000 5 C 4.634383 2.804970 2.417366 1.397523 0.000000 6 C 4.138850 2.427599 2.790858 2.417445 1.394921 7 C 2.845391 1.401821 2.419918 2.793415 2.419279 8 H 2.996440 2.160116 3.407004 3.879131 3.400261 9 H 4.998000 3.409788 3.877616 3.403585 2.156072 10 H 5.720911 3.891797 3.401887 2.157235 1.086827 11 H 4.934411 3.411933 2.151497 1.086673 2.158310 12 H 2.887928 2.161938 1.086708 2.150275 3.400488 13 C 1.831720 2.929421 4.240575 5.353373 5.481235 14 C 2.856863 3.536407 4.839747 5.804103 5.757328 15 C 4.144222 4.804860 6.152445 7.033963 6.816778 16 C 4.629351 5.460579 6.851773 7.769377 7.536922 17 C 4.082526 5.095722 6.450251 7.447065 7.336600 18 C 2.765123 3.921196 5.211723 6.297091 6.363144 19 H 2.838385 4.062370 5.204722 6.318609 6.504201 20 H 4.917951 5.952299 7.273640 8.256361 8.131590 21 H 5.716017 6.502948 7.900475 8.769207 8.451207 22 H 5.009495 5.506120 6.800185 7.585668 7.283670 23 H 3.019554 3.402037 4.547070 5.438354 5.428589 24 C 1.831151 2.909053 3.363728 4.667315 5.431957 25 C 2.856896 3.247075 3.541236 4.595497 5.271199 26 C 4.145111 4.604030 4.702859 5.658700 6.411758 27 C 4.630171 5.459333 5.520290 6.601980 7.494963 28 C 4.082669 5.267003 5.405810 6.649035 7.607863 29 C 2.766252 4.136024 4.435514 5.774627 6.678057 30 H 2.843372 4.424617 4.768139 6.149124 7.063245 31 H 4.918212 6.214919 6.315105 7.572680 8.587785 32 H 5.716801 6.504513 6.490641 7.500976 8.410804 33 H 5.009972 5.193981 5.218302 5.970844 6.626317 34 H 3.019903 2.839487 3.189863 4.026611 4.493729 35 O 1.504158 2.813127 3.407783 4.703543 5.387917 6 7 8 9 10 6 C 0.000000 7 C 1.396675 0.000000 8 H 2.151891 1.085744 0.000000 9 H 1.086764 2.153459 2.473062 0.000000 10 H 2.155416 3.404234 4.296856 2.484806 0.000000 11 H 3.403068 3.880081 4.965795 4.302755 2.486511 12 H 3.877537 3.406173 4.307984 4.964290 4.296837 13 C 4.552332 3.165646 2.651243 5.097403 6.526023 14 C 4.725053 3.469319 2.806608 5.108605 6.735777 15 C 5.641212 4.490471 3.609059 5.802518 7.730068 16 C 6.309222 5.132706 4.167688 6.419330 8.455174 17 C 6.188793 4.939846 4.071086 6.417929 8.297657 18 C 5.365970 4.033076 3.379407 5.797375 7.379141 19 H 5.638877 4.350174 3.873397 6.148636 7.519004 20 H 6.983476 5.783874 4.919151 7.164101 9.069061 21 H 7.172363 6.075262 5.060731 7.165702 9.324124 22 H 6.104043 5.091688 4.230140 6.161184 8.129229 23 H 4.522950 3.397011 2.965012 4.957814 6.374016 24 C 5.169926 4.031099 4.287426 6.077673 6.471990 25 C 5.085165 4.156825 4.480293 5.938365 6.220157 26 C 6.346815 5.511806 5.835332 7.182021 7.283426 27 C 7.457962 6.519691 6.812895 8.344779 8.403229 28 C 7.517828 6.443677 6.693427 8.447313 8.589649 29 C 6.490615 5.333123 5.553325 7.421298 7.712004 30 H 6.843418 5.633529 5.803123 7.772465 8.115647 31 H 8.522518 7.426660 7.658036 9.465449 9.570006 32 H 8.429362 7.544425 7.843403 9.302947 9.272481 33 H 6.613840 5.943951 6.286251 7.376119 7.395124 34 H 4.258098 3.477797 3.842505 5.044993 5.396083 35 O 5.037297 3.852972 4.033608 5.909497 6.437717 11 12 13 14 15 11 H 0.000000 12 H 2.472823 0.000000 13 C 6.333550 4.601236 0.000000 14 C 6.806335 5.303570 1.403313 0.000000 15 C 8.068288 6.670079 2.425318 1.394493 0.000000 16 C 8.820757 7.349006 2.799453 2.418336 1.397718 17 C 8.469850 6.866743 2.424232 2.793750 2.419423 18 C 7.276516 5.547453 1.401013 2.422779 2.795082 19 H 7.230650 5.430213 2.146932 3.400511 3.880829 20 H 9.266230 7.666124 3.407545 3.880478 3.404966 21 H 9.831888 8.425027 3.886332 3.402368 2.156409 22 H 8.606272 7.351634 3.409324 2.153084 1.086788 23 H 6.388642 5.004574 2.165171 1.087215 2.150109 24 C 5.305117 3.094430 2.937475 3.373456 4.693074 25 C 5.179899 3.410407 3.675251 3.612304 4.896276 26 C 6.073076 4.397511 4.892024 4.692695 5.842431 27 C 6.944173 4.997996 5.436683 5.422292 6.515311 28 C 7.032738 4.783199 4.977058 5.275641 6.375135 29 C 6.281242 3.898333 3.787114 4.342362 5.520090 30 H 6.660777 4.196116 3.848244 4.674581 5.772105 31 H 7.899069 5.604864 5.779099 6.151949 7.170436 32 H 7.760715 5.931065 6.473582 6.373671 7.389631 33 H 6.325160 5.010614 5.648529 5.245218 6.312152 34 H 4.694779 3.369042 3.674102 3.420781 4.687749 35 O 5.398487 3.236542 2.765608 4.064440 5.181747 16 17 18 19 20 16 C 0.000000 17 C 1.395565 0.000000 18 C 2.418862 1.396231 0.000000 19 H 3.409306 2.166003 1.085918 0.000000 20 H 2.156372 1.086737 2.153813 2.496145 0.000000 21 H 1.086879 2.155982 3.403912 4.309808 2.484979 22 H 2.158331 3.404656 3.881859 4.967575 4.303376 23 H 3.400839 3.880897 3.410921 4.300200 4.967607 24 C 5.473581 5.218465 4.072964 4.302980 6.131549 25 C 5.949446 5.989427 4.995815 5.418064 6.996604 26 C 6.941840 7.078346 6.165002 6.593220 8.075654 27 C 7.462025 7.472041 6.542102 6.845478 8.383769 28 C 7.100879 6.881849 5.878547 6.011817 7.689432 29 C 6.132787 5.754218 4.636378 4.691900 6.545116 30 H 6.146644 5.545903 4.391493 4.225726 6.196854 31 H 7.782297 7.490445 6.522620 6.559051 8.207924 32 H 8.360392 8.435712 7.563041 7.879637 9.338448 33 H 7.523138 7.809652 6.977321 7.487163 8.843415 34 H 5.838488 5.992675 5.064527 5.578216 7.038599 35 O 5.326777 4.422746 3.035026 2.544658 4.994902 21 22 23 24 25 21 H 0.000000 22 H 2.484794 0.000000 23 H 4.296036 2.472446 0.000000 24 C 6.516271 5.323397 3.073469 0.000000 25 C 6.936260 5.271834 2.897716 1.402835 0.000000 26 C 7.862658 6.067712 3.911360 2.426352 1.395492 27 C 8.368865 6.818237 4.827123 2.801031 2.418447 28 C 8.037235 6.868903 4.941992 2.425229 2.793300 29 C 7.131898 6.176336 4.186118 1.402107 2.421823 30 H 7.135875 6.554235 4.754511 2.149557 3.400880 31 H 8.679062 7.682893 5.908900 3.408578 3.880006 32 H 9.218115 7.600255 5.736365 3.887900 3.402907 33 H 8.390282 6.371547 4.322738 3.409834 2.153609 34 H 6.804411 4.975822 2.554714 2.163896 1.086810 35 O 6.375549 6.158061 4.428749 2.772070 4.048651 26 27 28 29 30 26 C 0.000000 27 C 1.396612 0.000000 28 C 2.418842 1.396421 0.000000 29 C 2.794123 2.418569 1.395080 0.000000 30 H 3.879985 3.407788 2.162681 1.086081 0.000000 31 H 3.404174 2.156914 1.086738 2.153036 2.491731 32 H 2.155923 1.086870 2.156534 3.403331 4.307316 33 H 1.086811 2.157553 3.404462 3.880901 4.966695 34 H 2.150553 3.400153 3.879807 3.409623 4.300692 35 O 5.177726 5.345447 4.461624 3.080351 2.622651 31 32 33 34 35 31 H 0.000000 32 H 2.485153 0.000000 33 H 4.303010 2.484802 0.000000 34 H 4.966428 4.295876 2.472527 0.000000 35 O 5.047002 6.395694 6.143873 4.390810 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.012854 0.032168 0.925725 2 6 0 -0.489909 -1.608361 0.283778 3 6 0 -1.787507 -2.062468 0.574135 4 6 0 -2.197667 -3.332120 0.172788 5 6 0 -1.316199 -4.164938 -0.521835 6 6 0 -0.024044 -3.725183 -0.809507 7 6 0 0.389775 -2.453396 -0.406999 8 1 0 1.398524 -2.120426 -0.631487 9 1 0 0.665622 -4.371932 -1.345355 10 1 0 -1.636637 -5.155119 -0.834973 11 1 0 -3.203551 -3.673148 0.402474 12 1 0 -2.474992 -1.421512 1.119545 13 6 0 1.652498 0.387357 0.190467 14 6 0 1.857463 0.593028 -1.182478 15 6 0 3.135611 0.868755 -1.667166 16 6 0 4.216494 0.946379 -0.784397 17 6 0 4.017028 0.750545 0.582886 18 6 0 2.738754 0.472887 1.071131 19 1 0 2.564344 0.329109 2.133264 20 1 0 4.855501 0.816874 1.271044 21 1 0 5.211483 1.164258 -1.163647 22 1 0 3.288427 1.028091 -2.731294 23 1 0 1.020163 0.544816 -1.874316 24 6 0 -1.164643 1.219434 0.179394 25 6 0 -1.723659 1.058899 -1.097194 26 6 0 -2.591258 2.023663 -1.610905 27 6 0 -2.912199 3.150718 -0.851123 28 6 0 -2.369273 3.309892 0.425547 29 6 0 -1.499291 2.348490 0.940412 30 1 0 -1.084380 2.451786 1.938786 31 1 0 -2.627461 4.180440 1.022610 32 1 0 -3.591042 3.899507 -1.250840 33 1 0 -3.022995 1.891330 -2.599464 34 1 0 -1.500034 0.171977 -1.684148 35 8 0 0.044049 0.134993 2.426041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3306121 0.3188949 0.2045266 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1571.2702347117 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.83D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.000094 0.000259 -0.015421 Ang= -1.77 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55033653 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0080 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 0.000112691 -0.000895778 0.000273321 2 6 -0.000160026 0.000050581 -0.000074410 3 6 0.000032794 -0.000055442 0.000092826 4 6 0.000052808 0.000006718 -0.000050663 5 6 -0.000038970 -0.000000664 -0.000000685 6 6 0.000026937 -0.000033291 0.000026853 7 6 0.000161588 -0.000054209 0.000121727 8 1 0.000325711 -0.000127360 0.000363327 9 1 -0.000000708 0.000003062 -0.000005375 10 1 -0.000003262 -0.000002321 0.000002106 11 1 -0.000006147 0.000001482 0.000001756 12 1 0.000001109 0.000018464 0.000005309 13 6 0.000124763 0.001225346 -0.000273815 14 6 -0.000074783 -0.000107997 -0.000139956 15 6 -0.000013270 -0.000024023 -0.000002891 16 6 -0.000002148 0.000010436 0.000013415 17 6 0.000049321 -0.000040269 -0.000003645 18 6 -0.000113396 -0.000028638 -0.000022371 19 1 0.000007658 0.000015943 -0.000016203 20 1 -0.000007575 0.000002376 0.000004109 21 1 0.000001387 0.000003169 -0.000009857 22 1 0.000013371 0.000008845 0.000003692 23 1 -0.000315672 -0.000184209 -0.000412786 24 6 -0.000193914 0.000176802 0.000291140 25 6 0.000049219 0.000029178 -0.000085868 26 6 0.000006155 -0.000011327 -0.000030100 27 6 0.000001996 0.000005268 0.000001318 28 6 0.000004128 0.000013476 -0.000008413 29 6 0.000002449 -0.000055987 -0.000059715 30 1 0.000039097 0.000038986 -0.000004783 31 1 -0.000017701 -0.000008448 -0.000007854 32 1 -0.000004780 0.000004073 0.000008458 33 1 0.000006917 -0.000003242 0.000007510 34 1 0.000003885 0.000017017 -0.000014053 35 8 -0.000071631 0.000001983 0.000006578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225346 RMS 0.000179400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001686724 RMS 0.000270461 Search for a local minimum. Step number 10 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.95D-06 DEPred=-5.89D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 2.5663D+00 6.1717D-02 Trust test= 1.18D+00 RLast= 2.06D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00362 0.00702 0.01021 0.01375 0.01395 Eigenvalues --- 0.01606 0.01744 0.01752 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01773 Eigenvalues --- 0.01795 0.01802 0.01901 0.02097 0.02409 Eigenvalues --- 0.08000 0.08554 0.09415 0.15318 0.15844 Eigenvalues --- 0.15960 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16015 Eigenvalues --- 0.16034 0.16038 0.16118 0.17319 0.19193 Eigenvalues --- 0.21986 0.21998 0.22002 0.22009 0.22021 Eigenvalues --- 0.22063 0.22758 0.23502 0.23587 0.23659 Eigenvalues --- 0.23792 0.24194 0.24668 0.25392 0.34474 Eigenvalues --- 0.34802 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34829 0.34836 0.34838 0.35337 0.38181 Eigenvalues --- 0.38268 0.38288 0.38435 0.38567 0.39124 Eigenvalues --- 0.40706 0.41710 0.41722 0.41788 0.41790 Eigenvalues --- 0.41790 0.41794 0.41808 0.41868 0.41942 Eigenvalues --- 0.42222 0.48275 0.69089 1.49374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.78405254D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30561 -1.09069 -0.25483 0.03991 Iteration 1 RMS(Cart)= 0.00821836 RMS(Int)= 0.00001628 Iteration 2 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46197 0.00050 0.00037 -0.00015 0.00022 3.46218 R2 3.46145 0.00060 -0.00148 0.00071 -0.00077 3.46068 R3 3.46037 0.00012 -0.00039 0.00038 -0.00001 3.46036 R4 2.84245 -0.00004 -0.00035 -0.00001 -0.00036 2.84209 R5 2.65524 0.00018 0.00011 0.00021 0.00032 2.65555 R6 2.64906 0.00002 -0.00042 -0.00000 -0.00042 2.64863 R7 2.63298 -0.00006 0.00008 -0.00004 0.00004 2.63303 R8 2.05358 0.00000 -0.00004 0.00002 -0.00002 2.05356 R9 2.64094 -0.00010 0.00006 0.00010 0.00017 2.64110 R10 2.05351 -0.00000 0.00004 -0.00002 0.00003 2.05354 R11 2.63602 -0.00012 0.00014 -0.00003 0.00012 2.63614 R12 2.05381 0.00000 -0.00001 0.00002 0.00001 2.05382 R13 2.63933 0.00004 -0.00010 0.00016 0.00006 2.63939 R14 2.05369 -0.00000 0.00002 -0.00001 0.00001 2.05370 R15 2.05176 -0.00045 0.00032 -0.00010 0.00022 2.05198 R16 2.65188 -0.00001 -0.00045 -0.00002 -0.00047 2.65141 R17 2.64753 0.00018 0.00048 0.00020 0.00068 2.64821 R18 2.63521 0.00002 0.00004 0.00012 0.00016 2.63537 R19 2.05454 -0.00047 0.00042 -0.00023 0.00019 2.05473 R20 2.64130 -0.00011 -0.00009 0.00002 -0.00006 2.64124 R21 2.05373 0.00000 0.00003 -0.00001 0.00002 2.05375 R22 2.63723 -0.00012 0.00027 0.00003 0.00030 2.63753 R23 2.05390 0.00000 -0.00003 0.00002 -0.00001 2.05390 R24 2.63850 -0.00006 -0.00004 -0.00004 -0.00008 2.63842 R25 2.05364 -0.00000 0.00004 -0.00001 0.00004 2.05367 R26 2.05209 -0.00000 0.00000 0.00001 0.00001 2.05210 R27 2.65097 -0.00002 0.00084 -0.00014 0.00070 2.65167 R28 2.64960 0.00010 -0.00103 0.00038 -0.00065 2.64895 R29 2.63710 0.00000 -0.00058 0.00012 -0.00046 2.63663 R30 2.05377 -0.00002 -0.00005 0.00005 -0.00000 2.05377 R31 2.63921 -0.00003 0.00064 -0.00006 0.00058 2.63980 R32 2.05378 0.00000 0.00000 0.00001 0.00002 2.05379 R33 2.63885 -0.00002 -0.00044 0.00006 -0.00038 2.63847 R34 2.05389 -0.00000 0.00002 0.00001 0.00003 2.05391 R35 2.63632 0.00000 0.00047 0.00007 0.00054 2.63686 R36 2.05364 -0.00000 0.00000 -0.00000 0.00000 2.05364 R37 2.05240 -0.00003 0.00021 -0.00006 0.00014 2.05254 A1 1.85318 0.00169 -0.00194 0.00149 -0.00045 1.85273 A2 1.83519 -0.00038 -0.00022 -0.00027 -0.00049 1.83470 A3 2.00030 -0.00054 0.00111 -0.00026 0.00085 2.00115 A4 1.86114 -0.00080 0.00244 -0.00108 0.00136 1.86250 A5 1.94825 -0.00034 0.00077 -0.00071 0.00007 1.94832 A6 1.95578 0.00040 -0.00210 0.00081 -0.00128 1.95450 A7 2.06058 -0.00087 -0.00162 -0.00001 -0.00162 2.05896 A8 2.14155 0.00126 0.00133 0.00014 0.00147 2.14302 A9 2.07891 -0.00039 0.00013 -0.00018 -0.00005 2.07886 A10 2.10231 0.00025 -0.00005 0.00015 0.00010 2.10241 A11 2.09131 -0.00012 0.00017 -0.00009 0.00008 2.09139 A12 2.08956 -0.00013 -0.00011 -0.00006 -0.00018 2.08938 A13 2.09501 -0.00001 -0.00006 -0.00005 -0.00011 2.09490 A14 2.09160 0.00001 -0.00012 0.00007 -0.00005 2.09156 A15 2.09657 0.00000 0.00019 -0.00002 0.00016 2.09673 A16 2.09313 -0.00008 -0.00009 -0.00001 -0.00010 2.09303 A17 2.09460 0.00004 0.00017 0.00002 0.00019 2.09479 A18 2.09546 0.00004 -0.00008 -0.00001 -0.00009 2.09537 A19 2.09681 0.00007 0.00010 0.00002 0.00011 2.09693 A20 2.09662 -0.00003 0.00006 0.00002 0.00009 2.09670 A21 2.08975 -0.00004 -0.00017 -0.00003 -0.00020 2.08955 A22 2.10017 0.00016 -0.00003 0.00008 0.00004 2.10021 A23 2.09445 0.00012 0.00015 0.00001 0.00016 2.09460 A24 2.08857 -0.00028 -0.00011 -0.00008 -0.00020 2.08837 A25 2.15541 0.00129 0.00232 0.00049 0.00281 2.15822 A26 2.04154 -0.00090 -0.00213 -0.00024 -0.00236 2.03918 A27 2.08610 -0.00039 -0.00018 -0.00025 -0.00042 2.08567 A28 2.09775 0.00016 0.00018 0.00010 0.00027 2.09802 A29 2.09854 0.00014 0.00008 0.00020 0.00028 2.09882 A30 2.08687 -0.00030 -0.00028 -0.00029 -0.00057 2.08630 A31 2.09470 0.00008 0.00018 0.00003 0.00021 2.09491 A32 2.09231 -0.00006 -0.00050 -0.00007 -0.00057 2.09174 A33 2.09616 -0.00002 0.00032 0.00004 0.00035 2.09651 A34 2.09492 -0.00009 -0.00030 -0.00003 -0.00033 2.09460 A35 2.09289 0.00004 0.00020 0.00001 0.00020 2.09309 A36 2.09536 0.00004 0.00010 0.00002 0.00012 2.09549 A37 2.09597 -0.00002 0.00012 -0.00007 0.00005 2.09602 A38 2.09620 0.00000 0.00018 -0.00004 0.00014 2.09633 A39 2.09102 0.00002 -0.00030 0.00011 -0.00018 2.09083 A40 2.09689 0.00026 -0.00002 0.00023 0.00021 2.09710 A41 2.07398 -0.00013 0.00065 -0.00032 0.00033 2.07431 A42 2.11227 -0.00012 -0.00062 0.00008 -0.00054 2.11174 A43 2.15669 0.00022 -0.00132 0.00079 -0.00053 2.15616 A44 2.04245 -0.00015 0.00126 -0.00063 0.00064 2.04309 A45 2.08399 -0.00007 0.00007 -0.00017 -0.00010 2.08389 A46 2.09859 0.00003 -0.00010 0.00011 0.00000 2.09859 A47 2.09770 0.00000 0.00001 -0.00001 -0.00000 2.09770 A48 2.08668 -0.00003 0.00010 -0.00011 -0.00000 2.08668 A49 2.09499 0.00003 -0.00004 0.00008 0.00005 2.09503 A50 2.09167 -0.00002 0.00030 -0.00007 0.00023 2.09190 A51 2.09649 -0.00001 -0.00026 -0.00001 -0.00027 2.09622 A52 2.09440 -0.00002 0.00003 -0.00009 -0.00006 2.09434 A53 2.09373 -0.00000 -0.00004 -0.00006 -0.00011 2.09363 A54 2.09502 0.00002 0.00001 0.00015 0.00016 2.09518 A55 2.09591 0.00000 -0.00009 0.00003 -0.00006 2.09585 A56 2.09582 0.00001 0.00035 0.00003 0.00038 2.09620 A57 2.09144 -0.00001 -0.00025 -0.00007 -0.00032 2.09112 A58 2.09839 0.00003 0.00015 0.00003 0.00018 2.09857 A59 2.07641 0.00003 -0.00038 0.00023 -0.00015 2.07626 A60 2.10825 -0.00006 0.00022 -0.00025 -0.00003 2.10822 D1 -3.01966 0.00035 0.00381 0.00113 0.00494 -3.01472 D2 0.19288 0.00045 0.00649 0.00185 0.00834 0.20122 D3 -1.05109 -0.00001 0.00565 0.00042 0.00607 -1.04502 D4 2.16145 0.00009 0.00833 0.00114 0.00948 2.17093 D5 1.10438 -0.00011 0.00353 0.00109 0.00463 1.10901 D6 -1.96626 -0.00001 0.00622 0.00181 0.00803 -1.95823 D7 1.15257 0.00007 0.00338 -0.00087 0.00250 1.15507 D8 -2.00661 0.00001 0.00432 -0.00031 0.00401 -2.00260 D9 -0.79796 0.00011 0.00342 -0.00076 0.00266 -0.79530 D10 2.32605 0.00005 0.00436 -0.00020 0.00417 2.33021 D11 -2.93930 0.00035 0.00392 -0.00062 0.00330 -2.93600 D12 0.18471 0.00029 0.00486 -0.00006 0.00481 0.18951 D13 -0.57438 -0.00070 -0.00663 -0.00154 -0.00818 -0.58256 D14 2.57838 -0.00069 -0.00834 -0.00037 -0.00871 2.56968 D15 1.38856 0.00070 -0.00789 -0.00043 -0.00832 1.38024 D16 -1.74186 0.00071 -0.00959 0.00074 -0.00885 -1.75071 D17 -2.75801 -0.00002 -0.00657 -0.00154 -0.00811 -2.76611 D18 0.39476 -0.00000 -0.00827 -0.00036 -0.00864 0.38612 D19 -3.08098 -0.00001 0.00079 0.00129 0.00207 -3.07890 D20 0.05552 0.00002 0.00150 0.00116 0.00265 0.05818 D21 -0.00772 -0.00003 -0.00174 0.00060 -0.00113 -0.00885 D22 3.12878 -0.00000 -0.00103 0.00047 -0.00055 3.12823 D23 3.07878 -0.00009 -0.00039 -0.00184 -0.00223 3.07655 D24 -0.06258 -0.00002 0.00044 -0.00200 -0.00156 -0.06414 D25 0.00885 0.00003 0.00238 -0.00112 0.00127 0.01012 D26 -3.13251 0.00010 0.00322 -0.00128 0.00194 -3.13057 D27 0.00171 0.00001 0.00022 0.00007 0.00029 0.00200 D28 -3.14140 0.00001 0.00035 0.00005 0.00040 -3.14100 D29 -3.13479 -0.00001 -0.00049 0.00020 -0.00029 -3.13509 D30 0.00528 -0.00001 -0.00036 0.00018 -0.00018 0.00509 D31 0.00324 0.00001 0.00067 -0.00024 0.00044 0.00368 D32 -3.14128 -0.00001 -0.00020 0.00022 0.00002 -3.14126 D33 -3.13682 0.00001 0.00054 -0.00022 0.00033 -3.13650 D34 0.00184 -0.00001 -0.00033 0.00024 -0.00009 0.00175 D35 -0.00210 -0.00001 -0.00003 -0.00028 -0.00030 -0.00241 D36 3.13653 -0.00003 -0.00156 0.00095 -0.00061 3.13592 D37 -3.14077 0.00000 0.00085 -0.00073 0.00011 -3.14065 D38 -0.00214 -0.00001 -0.00069 0.00049 -0.00019 -0.00233 D39 -0.00401 -0.00000 -0.00152 0.00096 -0.00056 -0.00457 D40 3.13736 -0.00008 -0.00235 0.00112 -0.00123 3.13613 D41 3.14053 0.00001 0.00001 -0.00026 -0.00025 3.14028 D42 -0.00129 -0.00006 -0.00082 -0.00010 -0.00092 -0.00221 D43 3.13348 -0.00002 0.00190 -0.00012 0.00178 3.13526 D44 -0.00125 0.00006 0.00467 -0.00044 0.00423 0.00298 D45 0.00989 0.00004 0.00095 -0.00070 0.00025 0.01015 D46 -3.12483 0.00012 0.00372 -0.00102 0.00270 -3.12213 D47 -3.13343 -0.00001 -0.00199 0.00037 -0.00161 -3.13504 D48 -0.00181 0.00000 0.00020 -0.00099 -0.00078 -0.00259 D49 -0.00869 -0.00005 -0.00105 0.00092 -0.00013 -0.00882 D50 3.12293 -0.00003 0.00114 -0.00044 0.00069 3.12363 D51 -0.00452 -0.00001 -0.00012 0.00009 -0.00004 -0.00455 D52 -3.14061 0.00001 0.00016 0.00026 0.00043 -3.14019 D53 3.13025 -0.00009 -0.00287 0.00040 -0.00246 3.12779 D54 -0.00584 -0.00007 -0.00258 0.00058 -0.00200 -0.00784 D55 -0.00213 -0.00002 -0.00061 0.00031 -0.00031 -0.00243 D56 -3.13847 0.00001 -0.00072 0.00035 -0.00037 -3.13884 D57 3.13396 -0.00004 -0.00090 0.00013 -0.00077 3.13318 D58 -0.00239 -0.00002 -0.00101 0.00017 -0.00083 -0.00322 D59 0.00333 0.00001 0.00051 -0.00008 0.00043 0.00376 D60 -3.13481 0.00002 0.00012 -0.00011 0.00001 -3.13480 D61 3.13967 -0.00001 0.00062 -0.00013 0.00049 3.14016 D62 0.00153 -0.00001 0.00022 -0.00015 0.00007 0.00160 D63 0.00211 0.00002 0.00033 -0.00053 -0.00021 0.00191 D64 -3.12929 0.00001 -0.00192 0.00086 -0.00106 -3.13034 D65 3.14026 0.00001 0.00072 -0.00051 0.00021 3.14048 D66 0.00886 0.00000 -0.00153 0.00089 -0.00064 0.00822 D67 -3.11569 0.00001 -0.00233 0.00134 -0.00099 -3.11668 D68 0.04822 0.00001 -0.00291 0.00201 -0.00090 0.04733 D69 0.01448 -0.00000 -0.00058 0.00014 -0.00044 0.01403 D70 -3.10479 -0.00001 -0.00116 0.00081 -0.00035 -3.10514 D71 3.11895 -0.00002 0.00294 -0.00208 0.00086 3.11981 D72 -0.04039 -0.00002 0.00226 -0.00113 0.00113 -0.03926 D73 -0.01195 -0.00001 0.00132 -0.00097 0.00035 -0.01160 D74 3.11189 -0.00000 0.00064 -0.00002 0.00063 3.11251 D75 -0.00621 0.00001 -0.00041 0.00063 0.00023 -0.00598 D76 -3.13841 0.00001 -0.00042 0.00050 0.00008 -3.13833 D77 3.11320 0.00001 0.00017 -0.00003 0.00014 3.11334 D78 -0.01900 0.00001 0.00015 -0.00016 -0.00001 -0.01901 D79 -0.00470 -0.00000 0.00066 -0.00058 0.00008 -0.00462 D80 -3.13750 -0.00001 0.00084 -0.00070 0.00014 -3.13736 D81 3.12748 -0.00000 0.00068 -0.00045 0.00023 3.12771 D82 -0.00532 -0.00000 0.00086 -0.00057 0.00029 -0.00504 D83 0.00722 -0.00000 0.00008 -0.00025 -0.00017 0.00705 D84 -3.12880 -0.00001 -0.00010 -0.00037 -0.00047 -3.12926 D85 3.14002 -0.00000 -0.00010 -0.00013 -0.00023 3.13979 D86 0.00400 -0.00000 -0.00027 -0.00025 -0.00052 0.00348 D87 0.00116 0.00001 -0.00107 0.00102 -0.00005 0.00111 D88 -3.12235 0.00001 -0.00038 0.00005 -0.00033 -3.12268 D89 3.13719 0.00001 -0.00090 0.00115 0.00025 3.13744 D90 0.01368 0.00001 -0.00020 0.00017 -0.00003 0.01366 Item Value Threshold Converged? Maximum Force 0.001687 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.036624 0.001800 NO RMS Displacement 0.008220 0.001200 NO Predicted change in Energy=-8.853575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.028729 -0.016979 -0.146439 2 6 0 0.056222 -0.114966 1.682841 3 6 0 1.303492 -0.054913 2.327406 4 6 0 1.391512 -0.199432 3.710430 5 6 0 0.234975 -0.408165 4.466850 6 6 0 -1.006881 -0.476012 3.835054 7 6 0 -1.097258 -0.332936 2.448639 8 1 0 -2.067421 -0.392203 1.964524 9 1 0 -1.907805 -0.643470 4.419319 10 1 0 0.303717 -0.520567 5.545667 11 1 0 2.361201 -0.150733 4.198505 12 1 0 2.206670 0.101111 1.743590 13 6 0 -1.735470 0.097880 -0.624063 14 6 0 -2.554676 1.194494 -0.315962 15 6 0 -3.888658 1.209872 -0.722287 16 6 0 -4.412617 0.133407 -1.443543 17 6 0 -3.600114 -0.956401 -1.760085 18 6 0 -2.264624 -0.975440 -1.353328 19 1 0 -1.616650 -1.811060 -1.600505 20 1 0 -4.004136 -1.791405 -2.326277 21 1 0 -5.451810 0.148316 -1.761587 22 1 0 -4.517609 2.062883 -0.481603 23 1 0 -2.151914 2.041892 0.233542 24 6 0 0.789759 1.598971 -0.549709 25 6 0 0.657377 2.740706 0.255213 26 6 0 1.242588 3.946184 -0.133458 27 6 0 1.969664 4.018655 -1.324044 28 6 0 2.115696 2.882984 -2.123016 29 6 0 1.529026 1.676863 -1.738137 30 1 0 1.649884 0.782129 -2.341941 31 1 0 2.690602 2.934574 -3.043790 32 1 0 2.428307 4.957397 -1.623589 33 1 0 1.138695 4.825881 0.496238 34 1 0 0.115804 2.686394 1.195903 35 8 0 0.719573 -1.154957 -0.846192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832109 0.000000 3 C 2.783230 1.405259 0.000000 4 C 4.094619 2.429248 1.393337 0.000000 5 C 4.634436 2.805106 2.417382 1.397611 0.000000 6 C 4.139503 2.427460 2.790726 2.417502 1.394983 7 C 2.846420 1.401596 2.419833 2.793548 2.419437 8 H 2.998466 2.160107 3.407125 3.879376 3.400429 9 H 4.998879 3.409549 3.877490 3.403701 2.156185 10 H 5.720952 3.891939 3.401998 2.157434 1.086833 11 H 4.933240 3.412151 2.151498 1.086686 2.158499 12 H 2.886101 2.162130 1.086699 2.150179 3.400454 13 C 1.831315 2.928698 4.239081 5.352965 5.482347 14 C 2.858388 3.539306 4.840854 5.807517 5.764196 15 C 4.145200 4.806445 6.152945 7.036711 6.822722 16 C 4.629324 5.459531 6.850505 7.769306 7.538312 17 C 4.081037 5.092204 6.447140 7.444183 7.333702 18 C 2.763095 3.917277 5.208322 6.293739 6.359580 19 H 2.835544 4.056550 5.199978 6.312877 6.496878 20 H 4.915718 5.947267 7.269325 8.251619 8.125884 21 H 5.715971 6.501678 7.899067 8.768976 8.452373 22 H 5.010722 5.508881 6.801530 7.590053 7.292484 23 H 3.023001 3.410040 4.551999 5.446848 5.442510 24 C 1.831144 2.908598 3.358132 4.663169 5.431597 25 C 2.856807 3.248750 3.539341 4.595855 5.275575 26 C 4.144910 4.604275 4.697695 5.655421 6.413928 27 C 4.630370 5.457971 5.510974 6.593364 7.492685 28 C 4.083145 5.264379 5.394179 6.637381 7.602309 29 C 2.766495 4.133146 4.424766 5.764223 6.672613 30 H 2.843756 4.420793 4.756409 6.136889 7.055381 31 H 4.918524 6.211336 6.301655 7.558380 8.579844 32 H 5.717024 6.502933 6.480649 7.491300 8.407937 33 H 5.009825 5.195358 5.215600 5.970654 6.631569 34 H 3.019551 2.843990 3.194631 4.034633 4.504397 35 O 1.503967 2.813828 3.409221 4.703970 5.387110 6 7 8 9 10 6 C 0.000000 7 C 1.396704 0.000000 8 H 2.151894 1.085863 0.000000 9 H 1.086771 2.153368 2.472778 0.000000 10 H 2.155424 3.404338 4.296901 2.484873 0.000000 11 H 3.403217 3.880227 4.966052 4.303017 2.486939 12 H 3.877396 3.406087 4.308134 4.964154 4.296918 13 C 4.554549 3.167715 2.655402 5.100491 6.527353 14 C 4.734679 3.478524 2.820574 5.120492 6.743184 15 C 5.649442 4.497438 3.619738 5.813327 7.736774 16 C 6.311419 5.134020 4.170267 6.422676 8.456982 17 C 6.185564 4.936229 4.066962 6.414583 8.294809 18 C 5.361963 4.028711 3.374492 5.793183 7.375596 19 H 5.630228 4.341681 3.863390 6.138919 7.511389 20 H 6.976804 5.777275 4.911171 7.156496 9.063119 21 H 7.174229 6.076161 5.062623 7.168716 9.325741 22 H 6.115940 5.101477 4.244338 6.176930 8.139249 23 H 4.541127 3.414494 2.988019 4.979105 6.388662 24 C 5.172970 4.035244 4.295302 6.082486 6.471653 25 C 5.092376 4.163789 4.490143 5.947485 6.224940 26 C 6.353347 5.518421 5.846306 7.191500 7.286001 27 C 7.461779 6.524990 6.824105 8.352029 8.400765 28 C 7.518772 6.447111 6.703231 8.451425 8.583480 29 C 6.490466 5.335331 5.561040 7.423612 7.706094 30 H 6.840803 5.633810 5.808877 7.772009 8.107006 31 H 8.521853 7.429084 7.667427 9.468143 9.561067 32 H 8.433222 7.549852 7.855211 9.310655 9.269315 33 H 6.622783 5.951869 6.297892 7.388201 7.401245 34 H 4.269233 3.486721 3.851624 5.057014 5.407435 35 O 5.035442 3.851300 4.031037 5.906805 6.436712 11 12 13 14 15 11 H 0.000000 12 H 2.472633 0.000000 13 C 6.332589 4.598506 0.000000 14 C 6.808516 5.301665 1.403064 0.000000 15 C 8.070079 6.668052 2.425365 1.394577 0.000000 16 C 8.820320 7.346687 2.799986 2.418530 1.397684 17 C 8.467064 6.863877 2.424654 2.793703 2.419302 18 C 7.273324 5.544576 1.401373 2.422575 2.794868 19 H 7.225545 5.427444 2.147466 3.400485 3.880634 20 H 9.261863 7.662868 3.407899 3.880450 3.404965 21 H 9.831341 8.422636 3.886861 3.402602 2.156499 22 H 8.609386 7.349554 3.409080 2.152821 1.086799 23 H 6.395057 5.004411 2.165201 1.087316 2.149917 24 C 5.298720 3.083901 2.938637 3.376905 4.697741 25 C 5.178126 3.403386 3.671972 3.610305 4.895447 26 C 6.066459 4.386040 4.890702 4.693008 5.844982 27 C 6.930775 4.981335 5.439712 5.427870 6.524669 28 C 7.016077 4.764214 4.983487 5.284772 6.388553 29 C 6.267084 3.881316 3.793584 4.351079 5.531848 30 H 6.644820 4.179158 3.857451 4.685399 5.786337 31 H 7.878988 5.584059 5.787229 6.162943 7.186838 32 H 7.745597 5.913588 6.476959 6.379612 7.400023 33 H 6.322024 5.001990 5.645343 5.242865 6.311466 34 H 4.701778 3.369773 3.666047 3.412179 4.679240 35 O 5.399294 3.239774 2.765172 4.064698 5.181078 16 17 18 19 20 16 C 0.000000 17 C 1.395722 0.000000 18 C 2.418998 1.396190 0.000000 19 H 3.409255 2.165649 1.085923 0.000000 20 H 2.156612 1.086756 2.153678 2.495440 0.000000 21 H 1.086875 2.156196 3.404064 4.309704 2.485387 22 H 2.158525 3.404759 3.881655 4.967387 4.303720 23 H 3.400839 3.880926 3.411033 4.300637 4.967652 24 C 5.478278 5.221678 4.074635 4.303870 6.134515 25 C 5.948833 5.988009 4.993519 5.416038 6.995272 26 C 6.945137 7.080467 6.165306 6.593431 8.078149 27 C 7.472813 7.480891 6.547598 6.850085 8.393304 28 C 7.116229 6.895149 5.887874 6.019757 7.703478 29 C 6.145906 5.765643 4.644844 4.698918 6.556727 30 H 6.162944 5.560892 4.403383 4.236108 6.212187 31 H 7.801477 7.507376 6.534534 6.569364 8.226130 32 H 8.372666 8.445916 7.569359 7.885063 9.349675 33 H 7.523239 7.809103 6.975586 7.485803 8.843290 34 H 5.830181 5.984636 5.057079 5.572109 7.030672 35 O 5.325043 4.419765 3.032301 2.541141 4.990906 21 22 23 24 25 21 H 0.000000 22 H 2.485287 0.000000 23 H 4.295984 2.471514 0.000000 24 C 6.521520 5.328039 3.076215 0.000000 25 C 6.936147 5.270941 2.894983 1.403205 0.000000 26 C 7.866992 6.070247 3.909433 2.426464 1.395247 27 C 8.381482 6.827844 4.829189 2.801185 2.418533 28 C 8.054575 6.882407 4.947049 2.425302 2.793369 29 C 7.146263 6.187866 4.191669 1.401764 2.421772 30 H 7.153502 6.568040 4.761700 2.149219 3.400927 31 H 8.700928 7.699542 5.915044 3.408442 3.880078 32 H 9.232689 7.611050 5.738251 3.888069 3.402912 33 H 8.391194 6.370566 4.318300 3.410089 2.153535 34 H 6.796095 4.967022 2.546384 2.164224 1.086807 35 O 6.373573 6.157556 4.430701 2.770731 4.048846 26 27 28 29 30 26 C 0.000000 27 C 1.396920 0.000000 28 C 2.418895 1.396220 0.000000 29 C 2.794075 2.418600 1.395364 0.000000 30 H 3.880016 3.407855 2.162984 1.086156 0.000000 31 H 3.404428 2.156967 1.086740 2.153097 2.491727 32 H 2.156147 1.086884 2.156465 3.403488 4.307532 33 H 1.086820 2.157672 3.404390 3.880863 4.966739 34 H 2.150329 3.400272 3.879876 3.409537 4.300694 35 O 5.177178 5.343906 4.459194 3.077334 2.618214 31 32 33 34 35 31 H 0.000000 32 H 2.485474 0.000000 33 H 4.303167 2.484766 0.000000 34 H 4.966505 4.295889 2.472497 0.000000 35 O 5.043675 6.394137 6.143957 4.392115 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.013298 0.033930 0.923382 2 6 0 -0.450439 -1.617790 0.280424 3 6 0 -1.739615 -2.098292 0.566599 4 6 0 -2.121293 -3.377552 0.167596 5 6 0 -1.219224 -4.193939 -0.520228 6 6 0 0.064954 -3.728114 -0.802840 7 6 0 0.450166 -2.446671 -0.402465 8 1 0 1.453412 -2.094046 -0.622125 9 1 0 0.770887 -4.362012 -1.332842 10 1 0 -1.517153 -5.191656 -0.831687 11 1 0 -3.120951 -3.738710 0.393730 12 1 0 -2.443095 -1.470131 1.106454 13 6 0 1.643658 0.427571 0.188069 14 6 0 1.846720 0.641960 -1.183569 15 6 0 3.119775 0.945235 -1.665441 16 6 0 4.197729 1.041970 -0.781032 17 6 0 4.000059 0.837929 0.585472 18 6 0 2.727023 0.532600 1.070755 19 1 0 2.554663 0.381210 2.132170 20 1 0 4.835860 0.918977 1.275333 21 1 0 5.188688 1.280947 -1.158110 22 1 0 3.270185 1.111477 -2.728866 23 1 0 1.011460 0.581412 -1.877060 24 6 0 -1.193686 1.192411 0.178935 25 6 0 -1.742442 1.023356 -1.101405 26 6 0 -2.635236 1.965496 -1.613269 27 6 0 -2.991874 3.078638 -0.848345 28 6 0 -2.459090 3.245978 0.431331 29 6 0 -1.563766 2.306795 0.944527 30 1 0 -1.155834 2.416364 1.945188 31 1 0 -2.744211 4.105311 1.032377 32 1 0 -3.690506 3.809700 -1.246816 33 1 0 -3.058871 1.826804 -2.604468 34 1 0 -1.490755 0.146759 -1.692489 35 8 0 0.042028 0.137896 2.423476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3310069 0.3184112 0.2044008 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1571.1677165683 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.83D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999930 -0.000238 0.000360 -0.011788 Ang= -1.35 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55034776 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0080 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 0.000112592 -0.000440137 0.000392614 2 6 0.000317465 -0.000119481 -0.000179855 3 6 -0.000063284 0.000006486 0.000211703 4 6 -0.000003298 0.000023003 -0.000055835 5 6 -0.000052905 -0.000007233 -0.000073494 6 6 0.000061104 -0.000036195 0.000039543 7 6 -0.000048384 -0.000066526 0.000076194 8 1 0.000369617 -0.000050006 0.000353349 9 1 0.000012447 0.000007522 0.000004539 10 1 0.000008636 0.000004295 -0.000004696 11 1 -0.000021574 -0.000005401 0.000010724 12 1 -0.000005876 0.000018476 0.000000609 13 6 -0.000040714 0.000709839 -0.000563290 14 6 0.000002401 0.000166873 -0.000119051 15 6 0.000019591 -0.000003202 -0.000020458 16 6 0.000100120 -0.000052501 0.000028345 17 6 -0.000010690 0.000014453 0.000043292 18 6 -0.000226397 0.000045254 0.000068509 19 1 0.000043598 0.000076235 -0.000029531 20 1 -0.000019623 0.000023820 0.000003440 21 1 0.000006228 0.000012543 -0.000020046 22 1 -0.000015911 -0.000020084 -0.000010373 23 1 -0.000336363 -0.000309941 -0.000339479 24 6 -0.000367148 0.000400116 0.000605602 25 6 0.000055656 -0.000176208 -0.000174180 26 6 0.000118892 0.000107093 -0.000198319 27 6 -0.000066765 0.000040080 0.000156104 28 6 -0.000077160 -0.000164231 -0.000005118 29 6 0.000118618 -0.000037515 -0.000272088 30 1 0.000040911 0.000081131 0.000025299 31 1 -0.000004007 0.000015439 0.000006368 32 1 -0.000015151 -0.000003926 0.000005742 33 1 0.000000446 -0.000015964 0.000015641 34 1 0.000023071 0.000010941 0.000008184 35 8 -0.000036144 -0.000255049 0.000010011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709839 RMS 0.000173181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001649263 RMS 0.000241847 Search for a local minimum. Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.12D-05 DEPred=-8.85D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 2.5663D+00 9.1445D-02 Trust test= 1.27D+00 RLast= 3.05D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00353 0.00655 0.00989 0.01375 0.01397 Eigenvalues --- 0.01604 0.01743 0.01751 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01772 Eigenvalues --- 0.01783 0.01820 0.01913 0.02112 0.02399 Eigenvalues --- 0.07953 0.08561 0.09371 0.15532 0.15845 Eigenvalues --- 0.15915 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16031 0.16041 0.16117 0.17879 0.19901 Eigenvalues --- 0.21977 0.21988 0.22004 0.22009 0.22020 Eigenvalues --- 0.22065 0.22680 0.23161 0.23560 0.23635 Eigenvalues --- 0.23738 0.24312 0.24610 0.25948 0.33896 Eigenvalues --- 0.34806 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34828 0.34837 0.34851 0.35175 0.37756 Eigenvalues --- 0.38268 0.38284 0.38418 0.38550 0.38886 Eigenvalues --- 0.40492 0.41659 0.41716 0.41788 0.41790 Eigenvalues --- 0.41790 0.41798 0.41801 0.41862 0.41911 Eigenvalues --- 0.42219 0.47317 0.67408 1.00585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.88198534D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.24633 -1.28780 -0.00950 -0.01401 0.06497 Iteration 1 RMS(Cart)= 0.00802044 RMS(Int)= 0.00001601 Iteration 2 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46218 0.00040 0.00009 -0.00019 -0.00010 3.46209 R2 3.46068 0.00075 -0.00074 0.00094 0.00019 3.46088 R3 3.46036 0.00012 0.00025 0.00012 0.00037 3.46073 R4 2.84209 0.00017 -0.00053 0.00017 -0.00036 2.84173 R5 2.65555 0.00010 0.00058 -0.00007 0.00051 2.65606 R6 2.64863 0.00010 -0.00052 0.00012 -0.00040 2.64823 R7 2.63303 -0.00009 0.00005 -0.00012 -0.00007 2.63296 R8 2.05356 -0.00000 -0.00000 -0.00001 -0.00001 2.05356 R9 2.64110 -0.00015 0.00030 -0.00008 0.00022 2.64132 R10 2.05354 -0.00001 0.00003 -0.00003 0.00001 2.05355 R11 2.63614 -0.00018 0.00016 -0.00016 -0.00000 2.63613 R12 2.05382 -0.00000 0.00002 -0.00001 0.00001 2.05383 R13 2.63939 0.00001 0.00013 -0.00002 0.00011 2.63950 R14 2.05370 -0.00001 0.00002 -0.00002 0.00000 2.05370 R15 2.05198 -0.00048 0.00014 -0.00014 0.00000 2.05198 R16 2.65141 0.00008 -0.00060 0.00008 -0.00052 2.65088 R17 2.64821 0.00004 0.00093 -0.00015 0.00077 2.64899 R18 2.63537 -0.00001 0.00023 -0.00003 0.00019 2.63556 R19 2.05473 -0.00054 0.00009 -0.00028 -0.00019 2.05454 R20 2.64124 -0.00014 -0.00002 -0.00010 -0.00011 2.64113 R21 2.05375 -0.00001 0.00004 -0.00003 0.00001 2.05377 R22 2.63753 -0.00021 0.00041 -0.00016 0.00025 2.63779 R23 2.05390 0.00000 -0.00000 0.00001 0.00000 2.05390 R24 2.63842 -0.00007 -0.00005 -0.00011 -0.00016 2.63825 R25 2.05367 -0.00001 0.00005 -0.00003 0.00003 2.05370 R26 2.05210 -0.00003 0.00004 -0.00001 0.00003 2.05212 R27 2.65167 -0.00019 0.00072 -0.00040 0.00032 2.65199 R28 2.64895 0.00024 -0.00049 0.00035 -0.00014 2.64881 R29 2.63663 0.00009 -0.00041 0.00016 -0.00025 2.63638 R30 2.05377 -0.00000 0.00001 0.00003 0.00003 2.05380 R31 2.63980 -0.00018 0.00068 -0.00028 0.00040 2.64019 R32 2.05379 -0.00000 0.00003 -0.00001 0.00002 2.05381 R33 2.63847 0.00004 -0.00032 0.00010 -0.00022 2.63826 R34 2.05391 -0.00001 0.00004 -0.00002 0.00001 2.05393 R35 2.63686 -0.00013 0.00064 -0.00027 0.00037 2.63722 R36 2.05364 -0.00001 0.00001 0.00000 0.00001 2.05365 R37 2.05254 -0.00008 0.00017 -0.00008 0.00008 2.05262 A1 1.85273 0.00165 0.00015 0.00177 0.00192 1.85465 A2 1.83470 -0.00036 -0.00030 -0.00011 -0.00042 1.83428 A3 2.00115 -0.00059 0.00104 -0.00082 0.00022 2.00137 A4 1.86250 -0.00083 0.00039 -0.00117 -0.00077 1.86173 A5 1.94832 -0.00035 0.00003 -0.00055 -0.00052 1.94780 A6 1.95450 0.00052 -0.00129 0.00090 -0.00039 1.95411 A7 2.05896 -0.00049 -0.00202 0.00065 -0.00138 2.05758 A8 2.14302 0.00085 0.00189 -0.00045 0.00143 2.14445 A9 2.07886 -0.00037 -0.00016 -0.00013 -0.00030 2.07856 A10 2.10241 0.00022 0.00019 0.00003 0.00022 2.10263 A11 2.09139 -0.00011 0.00008 -0.00003 0.00005 2.09144 A12 2.08938 -0.00011 -0.00026 -0.00000 -0.00027 2.08911 A13 2.09490 0.00001 -0.00017 0.00006 -0.00011 2.09479 A14 2.09156 0.00002 -0.00002 0.00004 0.00002 2.09157 A15 2.09673 -0.00002 0.00019 -0.00010 0.00009 2.09683 A16 2.09303 -0.00005 -0.00012 0.00001 -0.00010 2.09292 A17 2.09479 0.00001 0.00023 -0.00007 0.00016 2.09494 A18 2.09537 0.00003 -0.00011 0.00006 -0.00005 2.09531 A19 2.09693 0.00005 0.00014 -0.00006 0.00008 2.09701 A20 2.09670 -0.00003 0.00014 -0.00001 0.00013 2.09683 A21 2.08955 -0.00001 -0.00027 0.00007 -0.00021 2.08934 A22 2.10021 0.00014 0.00012 0.00008 0.00020 2.10042 A23 2.09460 0.00009 0.00019 0.00006 0.00025 2.09485 A24 2.08837 -0.00024 -0.00031 -0.00014 -0.00045 2.08791 A25 2.15822 0.00088 0.00343 -0.00014 0.00330 2.16152 A26 2.03918 -0.00053 -0.00285 0.00022 -0.00263 2.03655 A27 2.08567 -0.00035 -0.00056 -0.00009 -0.00065 2.08502 A28 2.09802 0.00012 0.00036 -0.00002 0.00034 2.09836 A29 2.09882 0.00012 0.00036 0.00017 0.00053 2.09935 A30 2.08630 -0.00024 -0.00074 -0.00014 -0.00088 2.08542 A31 2.09491 0.00005 0.00026 -0.00001 0.00026 2.09517 A32 2.09174 0.00000 -0.00073 0.00015 -0.00058 2.09116 A33 2.09651 -0.00005 0.00046 -0.00014 0.00033 2.09684 A34 2.09460 -0.00004 -0.00038 0.00006 -0.00032 2.09427 A35 2.09309 0.00002 0.00023 -0.00004 0.00018 2.09327 A36 2.09549 0.00002 0.00015 -0.00001 0.00014 2.09563 A37 2.09602 -0.00002 -0.00000 -0.00006 -0.00007 2.09595 A38 2.09633 -0.00002 0.00015 -0.00005 0.00009 2.09643 A39 2.09083 0.00004 -0.00014 0.00011 -0.00003 2.09080 A40 2.09710 0.00024 0.00032 0.00013 0.00045 2.09755 A41 2.07431 -0.00017 0.00022 -0.00030 -0.00008 2.07423 A42 2.11174 -0.00006 -0.00054 0.00017 -0.00037 2.11137 A43 2.15616 0.00029 0.00018 0.00054 0.00072 2.15688 A44 2.04309 -0.00023 0.00004 -0.00052 -0.00047 2.04262 A45 2.08389 -0.00006 -0.00023 -0.00003 -0.00026 2.08363 A46 2.09859 0.00003 0.00004 0.00003 0.00007 2.09866 A47 2.09770 0.00000 0.00003 0.00006 0.00008 2.09778 A48 2.08668 -0.00003 -0.00006 -0.00009 -0.00014 2.08653 A49 2.09503 0.00002 0.00013 0.00002 0.00016 2.09519 A50 2.09190 -0.00003 0.00015 -0.00015 0.00000 2.09190 A51 2.09622 0.00001 -0.00028 0.00012 -0.00016 2.09606 A52 2.09434 -0.00000 -0.00013 -0.00002 -0.00015 2.09419 A53 2.09363 -0.00001 -0.00010 -0.00001 -0.00011 2.09352 A54 2.09518 0.00001 0.00023 0.00003 0.00026 2.09544 A55 2.09585 0.00002 -0.00010 0.00004 -0.00006 2.09580 A56 2.09620 -0.00002 0.00050 -0.00012 0.00038 2.09658 A57 2.09112 0.00001 -0.00040 0.00009 -0.00032 2.09080 A58 2.09857 -0.00001 0.00029 -0.00004 0.00025 2.09882 A59 2.07626 0.00005 0.00000 0.00011 0.00011 2.07637 A60 2.10822 -0.00005 -0.00029 -0.00007 -0.00036 2.10786 D1 -3.01472 0.00035 0.00556 0.00205 0.00761 -3.00711 D2 0.20122 0.00040 0.01042 0.00099 0.01141 0.21264 D3 -1.04502 -0.00005 0.00593 0.00143 0.00736 -1.03766 D4 2.17093 -0.00001 0.01079 0.00037 0.01116 2.18209 D5 1.10901 -0.00004 0.00473 0.00197 0.00670 1.11571 D6 -1.95823 0.00001 0.00959 0.00091 0.01050 -1.94773 D7 1.15507 0.00007 0.00014 0.00044 0.00058 1.15565 D8 -2.00260 0.00001 0.00160 0.00004 0.00164 -2.00096 D9 -0.79530 0.00012 0.00026 0.00029 0.00055 -0.79475 D10 2.33021 0.00006 0.00172 -0.00011 0.00160 2.33182 D11 -2.93600 0.00025 0.00157 0.00029 0.00186 -2.93414 D12 0.18951 0.00019 0.00303 -0.00011 0.00291 0.19243 D13 -0.58256 -0.00066 -0.00679 -0.00102 -0.00781 -0.59037 D14 2.56968 -0.00064 -0.00670 0.00003 -0.00667 2.56300 D15 1.38024 0.00068 -0.00659 0.00043 -0.00616 1.37408 D16 -1.75071 0.00071 -0.00651 0.00149 -0.00502 -1.75573 D17 -2.76611 0.00001 -0.00708 -0.00048 -0.00756 -2.77367 D18 0.38612 0.00003 -0.00700 0.00058 -0.00642 0.37970 D19 -3.07890 -0.00002 0.00331 -0.00052 0.00278 -3.07613 D20 0.05818 0.00000 0.00424 -0.00059 0.00364 0.06182 D21 -0.00885 -0.00000 -0.00128 0.00048 -0.00080 -0.00965 D22 3.12823 0.00001 -0.00035 0.00041 0.00006 3.12829 D23 3.07655 -0.00005 -0.00371 0.00066 -0.00305 3.07350 D24 -0.06414 -0.00001 -0.00322 0.00016 -0.00306 -0.06721 D25 0.01012 -0.00000 0.00127 -0.00044 0.00083 0.01096 D26 -3.13057 0.00004 0.00177 -0.00094 0.00082 -3.12975 D27 0.00200 0.00001 0.00056 -0.00008 0.00048 0.00248 D28 -3.14100 0.00001 0.00051 -0.00016 0.00035 -3.14065 D29 -3.13509 -0.00001 -0.00037 -0.00001 -0.00038 -3.13547 D30 0.00509 -0.00001 -0.00042 -0.00009 -0.00051 0.00458 D31 0.00368 -0.00000 0.00016 -0.00036 -0.00019 0.00349 D32 -3.14126 -0.00000 -0.00029 -0.00011 -0.00040 3.14153 D33 -3.13650 0.00000 0.00022 -0.00028 -0.00006 -3.13656 D34 0.00175 -0.00000 -0.00024 -0.00003 -0.00027 0.00148 D35 -0.00241 -0.00001 -0.00017 0.00040 0.00023 -0.00218 D36 3.13592 -0.00001 -0.00066 0.00041 -0.00025 3.13567 D37 -3.14065 -0.00000 0.00029 0.00015 0.00044 -3.14021 D38 -0.00233 -0.00001 -0.00020 0.00016 -0.00004 -0.00237 D39 -0.00457 0.00001 -0.00056 0.00001 -0.00056 -0.00513 D40 3.13613 -0.00003 -0.00105 0.00051 -0.00055 3.13558 D41 3.14028 0.00001 -0.00008 -0.00001 -0.00008 3.14020 D42 -0.00221 -0.00003 -0.00057 0.00050 -0.00007 -0.00228 D43 3.13526 -0.00003 0.00165 -0.00043 0.00122 3.13648 D44 0.00298 0.00000 0.00419 -0.00119 0.00301 0.00599 D45 0.01015 0.00003 0.00018 -0.00002 0.00016 0.01031 D46 -3.12213 0.00006 0.00272 -0.00078 0.00194 -3.12018 D47 -3.13504 0.00001 -0.00154 0.00010 -0.00143 -3.13647 D48 -0.00259 -0.00001 -0.00069 -0.00038 -0.00106 -0.00365 D49 -0.00882 -0.00004 -0.00011 -0.00028 -0.00039 -0.00921 D50 3.12363 -0.00006 0.00075 -0.00077 -0.00002 3.12361 D51 -0.00455 -0.00000 0.00003 0.00020 0.00023 -0.00432 D52 -3.14019 0.00000 0.00053 -0.00024 0.00029 -3.13990 D53 3.12779 -0.00003 -0.00249 0.00096 -0.00153 3.12626 D54 -0.00784 -0.00003 -0.00199 0.00052 -0.00147 -0.00932 D55 -0.00243 -0.00001 -0.00033 -0.00008 -0.00041 -0.00284 D56 -3.13884 0.00001 -0.00022 0.00016 -0.00006 -3.13890 D57 3.13318 -0.00002 -0.00083 0.00036 -0.00047 3.13272 D58 -0.00322 0.00001 -0.00073 0.00060 -0.00012 -0.00335 D59 0.00376 0.00001 0.00040 -0.00023 0.00018 0.00394 D60 -3.13480 0.00003 0.00004 0.00022 0.00027 -3.13453 D61 3.14016 -0.00002 0.00030 -0.00047 -0.00017 3.13999 D62 0.00160 -0.00000 -0.00006 -0.00001 -0.00008 0.00152 D63 0.00191 0.00002 -0.00019 0.00040 0.00022 0.00213 D64 -3.13034 0.00004 -0.00106 0.00090 -0.00016 -3.13050 D65 3.14048 0.00000 0.00018 -0.00004 0.00013 3.14061 D66 0.00822 0.00002 -0.00070 0.00046 -0.00024 0.00798 D67 -3.11668 0.00003 -0.00047 0.00132 0.00084 -3.11584 D68 0.04733 0.00003 -0.00082 0.00122 0.00040 0.04773 D69 0.01403 0.00001 -0.00056 0.00024 -0.00032 0.01372 D70 -3.10514 0.00001 -0.00091 0.00015 -0.00076 -3.10590 D71 3.11981 -0.00003 0.00018 -0.00081 -0.00064 3.11917 D72 -0.03926 -0.00003 0.00030 -0.00114 -0.00084 -0.04010 D73 -0.01160 -0.00002 0.00025 0.00019 0.00044 -0.01116 D74 3.11251 -0.00001 0.00037 -0.00013 0.00024 3.11275 D75 -0.00598 0.00000 0.00041 -0.00040 0.00002 -0.00597 D76 -3.13833 0.00000 0.00024 -0.00013 0.00012 -3.13822 D77 3.11334 0.00000 0.00076 -0.00030 0.00046 3.11380 D78 -0.01901 0.00000 0.00059 -0.00003 0.00056 -0.01845 D79 -0.00462 -0.00001 0.00005 0.00011 0.00016 -0.00446 D80 -3.13736 -0.00001 0.00018 -0.00003 0.00015 -3.13721 D81 3.12771 -0.00001 0.00022 -0.00016 0.00006 3.12777 D82 -0.00504 -0.00001 0.00035 -0.00030 0.00005 -0.00498 D83 0.00705 -0.00000 -0.00036 0.00033 -0.00004 0.00702 D84 -3.12926 0.00000 -0.00066 0.00031 -0.00035 -3.12961 D85 3.13979 -0.00000 -0.00049 0.00046 -0.00003 3.13976 D86 0.00348 0.00000 -0.00079 0.00045 -0.00034 0.00313 D87 0.00111 0.00001 0.00021 -0.00048 -0.00026 0.00085 D88 -3.12268 0.00001 0.00009 -0.00015 -0.00006 -3.12274 D89 3.13744 0.00001 0.00052 -0.00047 0.00005 3.13750 D90 0.01366 0.00000 0.00039 -0.00014 0.00025 0.01391 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.038284 0.001800 NO RMS Displacement 0.008025 0.001200 NO Predicted change in Energy=-9.216365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.024741 -0.015696 -0.144568 2 6 0 0.053902 -0.113745 1.684631 3 6 0 1.302353 -0.046909 2.326825 4 6 0 1.394591 -0.194209 3.709243 5 6 0 0.241152 -0.413158 4.467714 6 6 0 -1.001529 -0.488115 3.838349 7 6 0 -1.095935 -0.342279 2.452434 8 1 0 -2.066867 -0.407724 1.970658 9 1 0 -1.900055 -0.663729 4.423915 10 1 0 0.312939 -0.528142 5.546068 11 1 0 2.365035 -0.139853 4.195228 12 1 0 2.203156 0.117410 1.741625 13 6 0 -1.738862 0.103252 -0.623779 14 6 0 -2.558982 1.199836 -0.319278 15 6 0 -3.892589 1.213911 -0.727233 16 6 0 -4.415724 0.135814 -1.446532 17 6 0 -3.602294 -0.954379 -1.759941 18 6 0 -2.267309 -0.971824 -1.351755 19 1 0 -1.618960 -1.807882 -1.596519 20 1 0 -4.005224 -1.790805 -2.324839 21 1 0 -5.454575 0.149750 -1.765745 22 1 0 -4.521539 2.067637 -0.489063 23 1 0 -2.157582 2.049614 0.227336 24 6 0 0.788756 1.599053 -0.547904 25 6 0 0.652400 2.743790 0.252369 26 6 0 1.239739 3.947717 -0.137420 27 6 0 1.973127 4.016173 -1.324612 28 6 0 2.122954 2.877854 -2.118898 29 6 0 1.533886 1.673057 -1.732829 30 1 0 1.657754 0.776396 -2.333234 31 1 0 2.702282 2.925854 -3.037099 32 1 0 2.433472 4.953905 -1.624737 33 1 0 1.132798 4.829600 0.488720 34 1 0 0.105614 2.693084 1.190262 35 8 0 0.713219 -1.154305 -0.845223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832057 0.000000 3 C 2.782274 1.405528 0.000000 4 C 4.093924 2.429604 1.393300 0.000000 5 C 4.634431 2.805399 2.417373 1.397726 0.000000 6 C 4.140053 2.427466 2.790563 2.417528 1.394982 7 C 2.847278 1.401383 2.419671 2.793602 2.419541 8 H 3.000449 2.160069 3.407152 3.879427 3.400334 9 H 4.999582 3.409415 3.877328 3.403806 2.156264 10 H 5.720926 3.892238 3.402065 2.157640 1.086840 11 H 4.932162 3.412494 2.151479 1.086691 2.158662 12 H 2.884603 2.162400 1.086695 2.149978 3.400371 13 C 1.831417 2.930844 4.240000 5.355566 5.487298 14 C 2.860711 3.545182 4.844187 5.814042 5.775621 15 C 4.146915 4.811918 6.156651 7.044103 6.835397 16 C 4.629881 5.462968 6.853321 7.775004 7.547594 17 C 4.079944 5.093085 6.448311 7.447059 7.338166 18 C 2.761336 3.917136 5.208637 6.295069 6.361659 19 H 2.832287 4.053950 5.198820 6.311619 6.494629 20 H 4.913778 5.946838 7.269768 8.253319 8.128247 21 H 5.716510 6.505217 7.902144 8.775242 8.462516 22 H 5.012745 5.515254 6.805750 7.598836 7.308023 23 H 3.027598 3.419721 4.557895 5.456771 5.458935 24 C 1.831342 2.908247 3.352169 4.658983 5.431877 25 C 2.857670 3.251935 3.537486 4.597028 5.282479 26 C 4.145469 4.606685 4.693981 5.654763 6.420410 27 C 4.630840 5.458497 5.503777 6.587998 7.494648 28 C 4.083271 5.262839 5.384429 6.628372 7.599697 29 C 2.766221 4.130623 4.415051 5.755192 6.668597 30 H 2.843308 4.416778 4.745555 6.125590 7.048028 31 H 4.918198 6.208688 6.290373 7.547050 8.574868 32 H 5.717501 6.503487 6.473207 7.485566 8.410088 33 H 5.010562 5.199123 5.214184 5.973187 6.641832 34 H 3.020893 2.850502 3.198674 4.042671 4.517610 35 O 1.503779 2.813827 3.411055 4.704169 5.385114 6 7 8 9 10 6 C 0.000000 7 C 1.396761 0.000000 8 H 2.151669 1.085864 0.000000 9 H 1.086773 2.153294 2.472212 0.000000 10 H 2.155395 3.404415 4.296688 2.484945 0.000000 11 H 3.403293 3.880286 4.966107 4.303224 2.487295 12 H 3.877231 3.405960 4.308285 4.963990 4.296911 13 C 4.561136 3.174105 2.664543 5.108175 6.532653 14 C 4.749812 3.492995 2.840816 5.138574 6.755451 15 C 5.665657 4.511461 3.638898 5.833528 7.750839 16 C 6.322656 5.143103 4.182075 6.436614 8.467440 17 C 6.190495 4.939697 4.071086 6.420449 8.299909 18 C 5.364080 4.029925 3.375917 5.795529 7.377973 19 H 5.626793 4.337692 3.858215 6.134633 7.509095 20 H 6.978831 5.777935 4.911358 7.158751 9.065982 21 H 7.186262 6.085464 5.074254 7.183888 9.337363 22 H 6.135865 5.118091 4.266503 6.202410 8.156779 23 H 4.562449 3.435011 3.014284 5.003980 6.406028 24 C 5.176931 4.040156 4.304055 6.088421 6.472083 25 C 5.102936 4.173821 4.503218 5.960537 6.232497 26 C 6.364482 5.528723 5.860674 7.206213 7.293442 27 C 7.469496 6.533095 6.837486 8.363527 8.403170 28 C 7.522030 6.451944 6.713724 8.457884 8.580715 29 C 6.491304 5.337974 5.568742 7.426844 7.701839 30 H 6.838072 5.633548 5.813642 7.771166 8.098997 31 H 8.523215 7.432504 7.676923 9.472768 9.555615 32 H 8.441572 7.558413 7.869370 9.323275 9.271997 33 H 6.637278 5.964206 6.313759 7.406795 7.413119 34 H 4.284642 3.500032 3.865708 5.074191 5.421468 35 O 5.031900 3.847982 4.026841 5.902006 6.434353 11 12 13 14 15 11 H 0.000000 12 H 2.472359 0.000000 13 C 6.334343 4.597265 0.000000 14 C 6.813331 5.300654 1.402788 0.000000 15 C 8.075962 6.667510 2.425450 1.394680 0.000000 16 C 8.825199 7.346718 2.800638 2.418746 1.397625 17 C 8.469741 6.863887 2.425248 2.793680 2.419140 18 C 7.274600 5.544410 1.401783 2.422228 2.794459 19 H 7.224879 5.427571 2.147798 3.400199 3.880243 20 H 9.263753 7.662989 3.408439 3.880441 3.404901 21 H 9.836837 8.422798 3.887515 3.402852 2.156559 22 H 8.616292 7.348529 3.408848 2.152564 1.086807 23 H 6.402499 5.004250 2.165190 1.087213 2.149384 24 C 5.292046 3.072090 2.938031 3.379201 4.700583 25 C 5.176356 3.394201 3.668543 3.608816 4.894596 26 C 6.061878 4.373812 4.887588 4.691930 5.844857 27 C 6.920606 4.965388 5.438840 5.429776 6.528105 28 C 7.002382 4.746591 4.984718 5.289130 6.394700 29 C 6.254543 3.865202 3.795413 4.355874 5.537930 30 H 6.630277 4.163677 3.861652 4.692141 5.794563 31 H 7.862496 5.565311 5.789210 6.168191 7.194341 32 H 7.734536 5.897213 6.476042 6.381368 7.403520 33 H 6.320765 4.992011 5.641138 5.239970 6.309220 34 H 4.707477 3.367162 3.660609 3.407136 4.674437 35 O 5.400348 3.244835 2.764632 4.065206 5.180332 16 17 18 19 20 16 C 0.000000 17 C 1.395856 0.000000 18 C 2.418994 1.396104 0.000000 19 H 3.409156 2.165361 1.085937 0.000000 20 H 2.156802 1.086771 2.153595 2.494995 0.000000 21 H 1.086877 2.156404 3.404112 4.309629 2.485750 22 H 2.158676 3.404808 3.881251 4.966998 4.303978 23 H 3.400540 3.880778 3.410961 4.300795 4.967514 24 C 5.480439 5.222104 4.073711 4.301616 6.134402 25 C 5.947578 5.985672 4.990361 5.412503 6.992712 26 C 6.944684 7.078729 6.162457 6.589996 8.076204 27 C 7.475926 7.482060 6.546919 6.848113 8.394173 28 C 7.122160 6.898791 5.889222 6.019212 7.706708 29 C 6.151662 5.769273 4.646472 4.698506 6.559768 30 H 6.171201 5.567078 4.407459 4.237699 6.217710 31 H 7.808984 7.512325 6.536751 6.569373 8.230724 32 H 8.375992 8.447282 7.568760 7.883195 9.350832 33 H 7.520832 7.805894 6.971699 7.481748 8.839974 34 H 5.825359 5.979654 5.052144 5.567674 7.025680 35 O 5.322785 4.415918 3.028766 2.535876 4.985790 21 22 23 24 25 21 H 0.000000 22 H 2.485712 0.000000 23 H 4.295581 2.470191 0.000000 24 C 6.524017 5.331253 3.079758 0.000000 25 C 6.935198 5.270346 2.894564 1.403372 0.000000 26 C 7.867009 6.070475 3.908661 2.426542 1.395113 27 C 8.385379 6.831956 4.831010 2.801514 2.418708 28 C 8.061402 6.889274 4.951139 2.425580 2.793458 29 C 7.152631 6.194418 4.196543 1.401692 2.421672 30 H 7.162398 6.576620 4.768060 2.149262 3.400989 31 H 8.709616 7.707957 5.919680 3.408529 3.880175 32 H 9.236941 7.615279 5.739587 3.888405 3.402992 33 H 8.389105 6.368361 4.315465 3.410188 2.153426 34 H 6.791334 4.962042 2.542309 2.164441 1.086825 35 O 6.370997 6.157146 4.433619 2.770394 4.050130 26 27 28 29 30 26 C 0.000000 27 C 1.397129 0.000000 28 C 2.418870 1.396105 0.000000 29 C 2.793909 2.418629 1.395559 0.000000 30 H 3.879899 3.407776 2.162978 1.086201 0.000000 31 H 3.404611 2.157098 1.086746 2.153083 2.491311 32 H 2.156276 1.086892 2.156527 3.403660 4.307586 33 H 1.086832 2.157774 3.404320 3.880710 4.966635 34 H 2.150135 3.400406 3.879992 3.409527 4.300913 35 O 5.177725 5.343316 4.457343 3.074950 2.614179 31 32 33 34 35 31 H 0.000000 32 H 2.485964 0.000000 33 H 4.303362 2.484734 0.000000 34 H 4.966633 4.295865 2.472240 0.000000 35 O 5.040673 6.393524 6.145125 4.394858 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.014835 0.031662 0.920477 2 6 0 -0.466660 -1.614327 0.276025 3 6 0 -1.764044 -2.076474 0.556603 4 6 0 -2.160923 -3.351860 0.160168 5 6 0 -1.265900 -4.183230 -0.519094 6 6 0 0.026132 -3.735903 -0.795731 7 6 0 0.426437 -2.458279 -0.397769 8 1 0 1.435935 -2.120797 -0.612522 9 1 0 0.726763 -4.381349 -1.318791 10 1 0 -1.575309 -5.178142 -0.828346 11 1 0 -3.166778 -3.698387 0.381690 12 1 0 -2.462343 -1.436661 1.089448 13 6 0 1.648167 0.412752 0.184893 14 6 0 1.856538 0.629711 -1.185262 15 6 0 3.133731 0.921253 -1.663710 16 6 0 4.211155 1.003424 -0.777279 17 6 0 4.008566 0.796973 0.588280 18 6 0 2.731420 0.503682 1.069929 19 1 0 2.555676 0.350546 2.130553 20 1 0 4.843736 0.866869 1.280144 21 1 0 5.205280 1.233206 -1.151735 22 1 0 3.287268 1.089710 -2.726347 23 1 0 1.022413 0.582155 -1.880968 24 6 0 -1.181587 1.202993 0.178607 25 6 0 -1.727242 1.046366 -1.104819 26 6 0 -2.610766 1.998573 -1.613767 27 6 0 -2.961570 3.109881 -0.843117 28 6 0 -2.431894 3.265088 0.439250 29 6 0 -1.545504 2.315622 0.949556 30 1 0 -1.140244 2.416096 1.952303 31 1 0 -2.711919 4.122872 1.044897 32 1 0 -3.653205 3.848661 -1.239574 33 1 0 -3.032063 1.869387 -2.607258 34 1 0 -1.480087 0.171810 -1.700852 35 8 0 0.045753 0.133954 2.420453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3309835 0.3182184 0.2041958 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.9336936970 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.83D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.000538 0.000280 0.005092 Ang= -0.59 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55036374 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0080 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 -0.000005740 0.000203973 0.000402315 2 6 0.000696966 -0.000277010 -0.000156527 3 6 -0.000167126 0.000097127 0.000210106 4 6 -0.000096609 -0.000000053 -0.000022436 5 6 -0.000028508 0.000003564 -0.000128839 6 6 0.000074881 -0.000059367 0.000008697 7 6 -0.000217380 -0.000024521 0.000055924 8 1 0.000331758 -0.000008882 0.000251961 9 1 0.000023917 0.000017240 0.000013431 10 1 0.000018545 0.000019673 -0.000011026 11 1 -0.000029022 -0.000010225 0.000011760 12 1 -0.000016079 0.000004576 -0.000011082 13 6 -0.000162300 0.000060373 -0.000663374 14 6 0.000014374 0.000358628 -0.000067758 15 6 0.000053099 -0.000004714 -0.000014827 16 6 0.000177821 -0.000091316 0.000021679 17 6 -0.000062425 0.000104847 0.000050007 18 6 -0.000234708 0.000096182 0.000168823 19 1 0.000043142 0.000100433 -0.000024904 20 1 -0.000020516 0.000035304 0.000006674 21 1 0.000007958 0.000010981 -0.000011465 22 1 -0.000039224 -0.000040813 -0.000030631 23 1 -0.000261100 -0.000320253 -0.000215661 24 6 -0.000346951 0.000441901 0.000578244 25 6 0.000001771 -0.000309599 -0.000186757 26 6 0.000212360 0.000178745 -0.000291903 27 6 -0.000129045 0.000044609 0.000273846 28 6 -0.000147243 -0.000278145 0.000010651 29 6 0.000231891 0.000012032 -0.000334393 30 1 -0.000002198 0.000090990 0.000059265 31 1 0.000006878 0.000043358 0.000021144 32 1 -0.000019423 -0.000013155 -0.000002668 33 1 -0.000006618 -0.000021600 0.000011081 34 1 0.000047213 -0.000010931 0.000024323 35 8 0.000049641 -0.000453956 -0.000005682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696966 RMS 0.000186651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212190 RMS 0.000176565 Search for a local minimum. Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.60D-05 DEPred=-9.22D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 2.5663D+00 9.0551D-02 Trust test= 1.73D+00 RLast= 3.02D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00333 0.00637 0.00948 0.01361 0.01401 Eigenvalues --- 0.01609 0.01741 0.01755 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01769 0.01771 Eigenvalues --- 0.01780 0.01826 0.01937 0.02100 0.02453 Eigenvalues --- 0.07969 0.08534 0.09355 0.15703 0.15849 Eigenvalues --- 0.15884 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16007 0.16020 Eigenvalues --- 0.16032 0.16046 0.16135 0.18075 0.20991 Eigenvalues --- 0.21933 0.21998 0.22006 0.22010 0.22058 Eigenvalues --- 0.22093 0.22543 0.22680 0.23572 0.23630 Eigenvalues --- 0.23709 0.24329 0.24733 0.28177 0.31352 Eigenvalues --- 0.34808 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34818 Eigenvalues --- 0.34826 0.34837 0.34867 0.35059 0.36677 Eigenvalues --- 0.38266 0.38279 0.38419 0.38566 0.38733 Eigenvalues --- 0.40220 0.41512 0.41727 0.41786 0.41789 Eigenvalues --- 0.41790 0.41793 0.41802 0.41833 0.41970 Eigenvalues --- 0.42213 0.45141 0.59262 0.77275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.76814802D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50016 0.24740 -0.98124 0.17080 0.01965 RFO-DIIS coefs: 0.04322 Iteration 1 RMS(Cart)= 0.00800495 RMS(Int)= 0.00001576 Iteration 2 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46209 0.00024 -0.00008 -0.00020 -0.00028 3.46180 R2 3.46088 0.00069 -0.00011 0.00096 0.00086 3.46173 R3 3.46073 0.00006 0.00042 0.00005 0.00048 3.46121 R4 2.84173 0.00037 -0.00046 0.00030 -0.00016 2.84157 R5 2.65606 -0.00006 0.00061 -0.00023 0.00038 2.65644 R6 2.64823 0.00014 -0.00045 0.00018 -0.00028 2.64795 R7 2.63296 -0.00009 -0.00002 -0.00005 -0.00008 2.63288 R8 2.05356 -0.00001 0.00000 -0.00000 0.00000 2.05356 R9 2.64132 -0.00019 0.00028 -0.00011 0.00017 2.64149 R10 2.05355 -0.00002 0.00002 -0.00002 -0.00000 2.05355 R11 2.63613 -0.00019 0.00007 -0.00012 -0.00005 2.63608 R12 2.05383 -0.00001 0.00002 -0.00001 0.00001 2.05384 R13 2.63950 -0.00004 0.00015 -0.00007 0.00008 2.63957 R14 2.05370 -0.00002 0.00001 -0.00002 -0.00000 2.05370 R15 2.05198 -0.00041 0.00002 -0.00018 -0.00016 2.05182 R16 2.65088 0.00016 -0.00056 0.00021 -0.00035 2.65054 R17 2.64899 -0.00012 0.00088 -0.00027 0.00061 2.64959 R18 2.63556 -0.00006 0.00023 -0.00008 0.00015 2.63571 R19 2.05454 -0.00046 -0.00012 -0.00030 -0.00042 2.05412 R20 2.64113 -0.00016 -0.00005 -0.00006 -0.00011 2.64102 R21 2.05377 -0.00002 0.00003 -0.00002 0.00001 2.05378 R22 2.63779 -0.00027 0.00034 -0.00021 0.00013 2.63791 R23 2.05390 -0.00000 0.00001 0.00000 0.00001 2.05391 R24 2.63825 -0.00006 -0.00011 -0.00004 -0.00014 2.63811 R25 2.05370 -0.00002 0.00004 -0.00003 0.00001 2.05371 R26 2.05212 -0.00005 0.00004 -0.00001 0.00003 2.05215 R27 2.65199 -0.00028 0.00044 -0.00048 -0.00004 2.65195 R28 2.64881 0.00023 -0.00017 0.00036 0.00019 2.64900 R29 2.63638 0.00014 -0.00027 0.00027 -0.00000 2.63638 R30 2.05380 -0.00000 0.00003 0.00000 0.00003 2.05384 R31 2.64019 -0.00029 0.00050 -0.00038 0.00012 2.64032 R32 2.05381 -0.00001 0.00003 -0.00002 0.00002 2.05383 R33 2.63826 0.00007 -0.00021 0.00021 -0.00001 2.63825 R34 2.05393 -0.00002 0.00003 -0.00002 0.00000 2.05393 R35 2.63722 -0.00022 0.00049 -0.00035 0.00014 2.63736 R36 2.05365 -0.00001 0.00001 -0.00000 0.00001 2.05367 R37 2.05262 -0.00011 0.00011 -0.00011 0.00001 2.05263 A1 1.85465 0.00121 0.00142 0.00159 0.00301 1.85766 A2 1.83428 -0.00027 -0.00033 0.00012 -0.00020 1.83408 A3 2.00137 -0.00051 0.00058 -0.00100 -0.00042 2.00095 A4 1.86173 -0.00062 -0.00069 -0.00110 -0.00179 1.85993 A5 1.94780 -0.00027 -0.00035 -0.00042 -0.00078 1.94703 A6 1.95411 0.00046 -0.00063 0.00085 0.00022 1.95433 A7 2.05758 -0.00007 -0.00167 0.00106 -0.00061 2.05697 A8 2.14445 0.00032 0.00166 -0.00092 0.00073 2.14518 A9 2.07856 -0.00025 -0.00028 -0.00004 -0.00032 2.07824 A10 2.10263 0.00013 0.00024 -0.00007 0.00017 2.10280 A11 2.09144 -0.00008 0.00005 -0.00003 0.00001 2.09145 A12 2.08911 -0.00005 -0.00028 0.00010 -0.00019 2.08893 A13 2.09479 0.00004 -0.00015 0.00011 -0.00004 2.09475 A14 2.09157 0.00001 0.00002 0.00002 0.00004 2.09161 A15 2.09683 -0.00004 0.00013 -0.00013 0.00000 2.09683 A16 2.09292 -0.00001 -0.00011 0.00003 -0.00008 2.09285 A17 2.09494 -0.00002 0.00019 -0.00013 0.00006 2.09501 A18 2.09531 0.00003 -0.00009 0.00010 0.00001 2.09532 A19 2.09701 0.00001 0.00011 -0.00012 -0.00002 2.09699 A20 2.09683 -0.00003 0.00014 -0.00001 0.00013 2.09696 A21 2.08934 0.00002 -0.00025 0.00014 -0.00011 2.08923 A22 2.10042 0.00009 0.00018 0.00009 0.00028 2.10069 A23 2.09485 0.00004 0.00022 -0.00006 0.00016 2.09502 A24 2.08791 -0.00013 -0.00041 -0.00003 -0.00044 2.08747 A25 2.16152 0.00034 0.00337 -0.00066 0.00270 2.16422 A26 2.03655 -0.00010 -0.00271 0.00065 -0.00206 2.03449 A27 2.08502 -0.00024 -0.00064 0.00001 -0.00063 2.08439 A28 2.09836 0.00006 0.00036 -0.00008 0.00028 2.09864 A29 2.09935 0.00007 0.00047 0.00010 0.00057 2.09992 A30 2.08542 -0.00013 -0.00085 -0.00001 -0.00086 2.08456 A31 2.09517 0.00001 0.00026 -0.00004 0.00022 2.09539 A32 2.09116 0.00006 -0.00066 0.00027 -0.00039 2.09077 A33 2.09684 -0.00007 0.00040 -0.00023 0.00017 2.09701 A34 2.09427 0.00001 -0.00034 0.00011 -0.00023 2.09404 A35 2.09327 -0.00001 0.00020 -0.00008 0.00012 2.09339 A36 2.09563 -0.00000 0.00015 -0.00003 0.00011 2.09574 A37 2.09595 0.00000 -0.00006 -0.00005 -0.00011 2.09584 A38 2.09643 -0.00004 0.00011 -0.00007 0.00004 2.09646 A39 2.09080 0.00003 -0.00005 0.00011 0.00007 2.09087 A40 2.09755 0.00016 0.00042 0.00005 0.00047 2.09802 A41 2.07423 -0.00015 -0.00002 -0.00025 -0.00027 2.07396 A42 2.11137 -0.00001 -0.00040 0.00019 -0.00020 2.11116 A43 2.15688 0.00017 0.00078 0.00042 0.00120 2.15808 A44 2.04262 -0.00015 -0.00050 -0.00049 -0.00100 2.04162 A45 2.08363 -0.00001 -0.00028 0.00007 -0.00022 2.08341 A46 2.09866 0.00002 0.00007 0.00000 0.00007 2.09874 A47 2.09778 -0.00001 0.00006 0.00003 0.00009 2.09788 A48 2.08653 -0.00001 -0.00013 -0.00003 -0.00016 2.08637 A49 2.09519 -0.00000 0.00017 -0.00003 0.00014 2.09533 A50 2.09190 -0.00002 0.00003 -0.00015 -0.00012 2.09178 A51 2.09606 0.00003 -0.00020 0.00018 -0.00002 2.09604 A52 2.09419 0.00002 -0.00017 0.00003 -0.00013 2.09406 A53 2.09352 -0.00001 -0.00010 0.00004 -0.00007 2.09345 A54 2.09544 -0.00001 0.00027 -0.00007 0.00020 2.09564 A55 2.09580 0.00003 -0.00008 0.00004 -0.00004 2.09576 A56 2.09658 -0.00006 0.00044 -0.00024 0.00020 2.09678 A57 2.09080 0.00003 -0.00037 0.00021 -0.00016 2.09064 A58 2.09882 -0.00005 0.00028 -0.00011 0.00017 2.09899 A59 2.07637 0.00003 0.00014 -0.00005 0.00009 2.07646 A60 2.10786 0.00002 -0.00042 0.00016 -0.00026 2.10759 D1 -3.00711 0.00027 0.00651 0.00225 0.00876 -2.99835 D2 0.21264 0.00026 0.01098 0.00078 0.01176 0.22440 D3 -1.03766 -0.00003 0.00619 0.00173 0.00791 -1.02975 D4 2.18209 -0.00005 0.01065 0.00026 0.01091 2.19300 D5 1.11571 0.00004 0.00552 0.00226 0.00778 1.12349 D6 -1.94773 0.00003 0.00999 0.00080 0.01078 -1.93694 D7 1.15565 0.00008 -0.00056 0.00182 0.00126 1.15691 D8 -2.00096 0.00004 0.00061 0.00133 0.00194 -1.99902 D9 -0.79475 0.00012 -0.00051 0.00146 0.00095 -0.79380 D10 2.33182 0.00008 0.00067 0.00097 0.00164 2.33345 D11 -2.93414 0.00012 0.00093 0.00140 0.00233 -2.93181 D12 0.19243 0.00007 0.00211 0.00091 0.00302 0.19544 D13 -0.59037 -0.00048 -0.00646 0.00029 -0.00617 -0.59654 D14 2.56300 -0.00047 -0.00553 0.00095 -0.00458 2.55842 D15 1.37408 0.00051 -0.00530 0.00167 -0.00363 1.37046 D16 -1.75573 0.00052 -0.00437 0.00234 -0.00203 -1.75777 D17 -2.77367 0.00005 -0.00658 0.00093 -0.00565 -2.77932 D18 0.37970 0.00007 -0.00565 0.00159 -0.00406 0.37564 D19 -3.07613 -0.00002 0.00335 -0.00071 0.00263 -3.07349 D20 0.06182 -0.00002 0.00426 -0.00101 0.00323 0.06505 D21 -0.00965 0.00002 -0.00086 0.00066 -0.00020 -0.00985 D22 3.12829 0.00002 0.00005 0.00035 0.00040 3.12869 D23 3.07350 -0.00000 -0.00384 0.00092 -0.00292 3.07057 D24 -0.06721 0.00002 -0.00368 0.00088 -0.00280 -0.07001 D25 0.01096 -0.00003 0.00073 -0.00061 0.00012 0.01108 D26 -3.12975 -0.00000 0.00089 -0.00065 0.00024 -3.12950 D27 0.00248 -0.00000 0.00058 -0.00035 0.00024 0.00272 D28 -3.14065 -0.00000 0.00042 -0.00023 0.00019 -3.14046 D29 -3.13547 -0.00000 -0.00032 -0.00004 -0.00037 -3.13583 D30 0.00458 -0.00000 -0.00049 0.00008 -0.00041 0.00418 D31 0.00349 -0.00000 -0.00017 -0.00002 -0.00019 0.00330 D32 3.14153 0.00001 -0.00039 0.00013 -0.00026 3.14126 D33 -3.13656 -0.00000 -0.00001 -0.00014 -0.00015 -3.13671 D34 0.00148 0.00001 -0.00023 0.00001 -0.00022 0.00126 D35 -0.00218 -0.00001 0.00004 0.00007 0.00011 -0.00207 D36 3.13567 0.00001 -0.00026 0.00024 -0.00003 3.13564 D37 -3.14021 -0.00002 0.00026 -0.00008 0.00018 -3.14003 D38 -0.00237 0.00000 -0.00004 0.00009 0.00005 -0.00232 D39 -0.00513 0.00002 -0.00033 0.00025 -0.00008 -0.00521 D40 3.13558 -0.00000 -0.00049 0.00029 -0.00020 3.13538 D41 3.14020 0.00000 -0.00003 0.00008 0.00005 3.14025 D42 -0.00228 -0.00002 -0.00019 0.00012 -0.00007 -0.00235 D43 3.13648 -0.00004 0.00124 -0.00073 0.00052 3.13700 D44 0.00599 -0.00004 0.00318 -0.00151 0.00167 0.00766 D45 0.01031 0.00001 0.00005 -0.00023 -0.00018 0.01013 D46 -3.12018 0.00001 0.00199 -0.00101 0.00098 -3.11921 D47 -3.13647 0.00003 -0.00129 0.00068 -0.00060 -3.13707 D48 -0.00365 -0.00001 -0.00095 -0.00001 -0.00096 -0.00461 D49 -0.00921 -0.00001 -0.00013 0.00021 0.00008 -0.00913 D50 3.12361 -0.00005 0.00022 -0.00049 -0.00027 3.12334 D51 -0.00432 -0.00000 0.00017 0.00006 0.00023 -0.00409 D52 -3.13990 -0.00000 0.00043 -0.00009 0.00034 -3.13956 D53 3.12626 0.00000 -0.00175 0.00084 -0.00091 3.12535 D54 -0.00932 0.00000 -0.00149 0.00069 -0.00080 -0.01011 D55 -0.00284 -0.00000 -0.00032 0.00013 -0.00019 -0.00303 D56 -3.13890 0.00001 -0.00001 0.00015 0.00014 -3.13876 D57 3.13272 -0.00001 -0.00059 0.00028 -0.00030 3.13241 D58 -0.00335 0.00001 -0.00027 0.00030 0.00002 -0.00332 D59 0.00394 0.00000 0.00025 -0.00015 0.00009 0.00403 D60 -3.13453 0.00002 0.00019 -0.00002 0.00017 -3.13436 D61 3.13999 -0.00001 -0.00006 -0.00017 -0.00023 3.13976 D62 0.00152 0.00000 -0.00012 -0.00004 -0.00015 0.00137 D63 0.00213 0.00001 -0.00003 -0.00001 -0.00004 0.00209 D64 -3.13050 0.00005 -0.00038 0.00070 0.00032 -3.13018 D65 3.14061 -0.00001 0.00003 -0.00015 -0.00012 3.14049 D66 0.00798 0.00003 -0.00032 0.00056 0.00024 0.00822 D67 -3.11584 0.00003 0.00057 0.00093 0.00150 -3.11434 D68 0.04773 0.00004 0.00017 0.00113 0.00129 0.04902 D69 0.01372 0.00002 -0.00039 0.00025 -0.00014 0.01358 D70 -3.10590 0.00003 -0.00078 0.00044 -0.00034 -3.10624 D71 3.11917 -0.00004 -0.00076 -0.00070 -0.00147 3.11770 D72 -0.04010 -0.00002 -0.00069 -0.00063 -0.00133 -0.04143 D73 -0.01116 -0.00003 0.00011 -0.00007 0.00004 -0.01112 D74 3.11275 -0.00001 0.00018 0.00000 0.00018 3.11293 D75 -0.00597 0.00000 0.00033 -0.00021 0.00011 -0.00585 D76 -3.13822 0.00000 0.00028 -0.00013 0.00015 -3.13807 D77 3.11380 -0.00001 0.00072 -0.00041 0.00032 3.11411 D78 -0.01845 -0.00001 0.00068 -0.00032 0.00036 -0.01810 D79 -0.00446 -0.00001 0.00001 0.00000 0.00001 -0.00445 D80 -3.13721 -0.00001 0.00007 -0.00013 -0.00006 -3.13728 D81 3.12777 -0.00001 0.00005 -0.00008 -0.00003 3.12774 D82 -0.00498 -0.00001 0.00011 -0.00022 -0.00010 -0.00509 D83 0.00702 -0.00000 -0.00028 0.00018 -0.00010 0.00691 D84 -3.12961 0.00001 -0.00056 0.00036 -0.00020 -3.12982 D85 3.13976 -0.00000 -0.00035 0.00031 -0.00004 3.13973 D86 0.00313 0.00001 -0.00063 0.00049 -0.00014 0.00300 D87 0.00085 0.00002 0.00022 -0.00014 0.00008 0.00093 D88 -3.12274 -0.00000 0.00014 -0.00021 -0.00007 -3.12281 D89 3.13750 0.00001 0.00050 -0.00032 0.00018 3.13768 D90 0.01391 -0.00001 0.00043 -0.00040 0.00003 0.01394 Item Value Threshold Converged? Maximum Force 0.001212 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.041667 0.001800 NO RMS Displacement 0.008008 0.001200 NO Predicted change in Energy=-8.625493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.021354 -0.015228 -0.141129 2 6 0 0.052748 -0.113486 1.687873 3 6 0 1.301878 -0.038727 2.328313 4 6 0 1.397728 -0.188747 3.710151 5 6 0 0.247295 -0.418686 4.470100 6 6 0 -0.995809 -0.501611 3.842630 7 6 0 -1.093656 -0.352939 2.457213 8 1 0 -2.064961 -0.424890 1.977316 9 1 0 -1.892023 -0.685778 4.429106 10 1 0 0.321821 -0.536053 5.548015 11 1 0 2.368563 -0.128003 4.194594 12 1 0 2.200389 0.134483 1.742152 13 6 0 -1.741585 0.108148 -0.623384 14 6 0 -2.561855 1.205623 -0.323381 15 6 0 -3.894618 1.219654 -0.734347 16 6 0 -4.417188 0.140353 -1.452139 17 6 0 -3.603736 -0.951131 -1.761270 18 6 0 -2.269732 -0.968325 -1.350133 19 1 0 -1.621377 -1.805279 -1.591861 20 1 0 -4.005926 -1.788610 -2.325148 21 1 0 -5.455302 0.154404 -1.773754 22 1 0 -4.523124 2.074647 -0.499559 23 1 0 -2.161734 2.057069 0.221130 24 6 0 0.787434 1.598694 -0.545001 25 6 0 0.648837 2.746139 0.250966 26 6 0 1.237095 3.948818 -0.141273 27 6 0 1.973653 4.013599 -1.326786 28 6 0 2.125649 2.872678 -2.116908 29 6 0 1.535721 1.669043 -1.728274 30 1 0 1.661317 0.770549 -2.325579 31 1 0 2.707184 2.917534 -3.033880 32 1 0 2.434574 4.950489 -1.628658 33 1 0 1.128402 4.832689 0.481768 34 1 0 0.099378 2.698740 1.187490 35 8 0 0.707458 -1.154910 -0.842186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831908 0.000000 3 C 2.781804 1.405730 0.000000 4 C 4.093516 2.429865 1.393259 0.000000 5 C 4.634356 2.805669 2.417388 1.397816 0.000000 6 C 4.140233 2.427569 2.790481 2.417531 1.394956 7 C 2.847574 1.401237 2.419489 2.793530 2.419542 8 H 3.001390 2.159963 3.407040 3.879265 3.400079 9 H 4.999769 3.409400 3.877242 3.403880 2.156316 10 H 5.720830 3.892513 3.402106 2.157763 1.086844 11 H 4.931592 3.412750 2.151463 1.086690 2.158744 12 H 2.883982 2.162591 1.086696 2.149828 3.400334 13 C 1.831869 2.934393 4.242258 5.359381 5.493339 14 C 2.862981 3.552653 4.848538 5.821679 5.788537 15 C 4.148695 4.819347 6.161734 7.053090 6.850245 16 C 4.630724 5.468494 6.857958 7.782723 7.559288 17 C 4.079467 5.095892 6.451528 7.452001 7.344652 18 C 2.760282 3.918436 5.210711 6.297974 6.364953 19 H 2.829747 4.052346 5.199412 6.311854 6.493222 20 H 4.912617 5.948378 7.272521 8.257352 8.132771 21 H 5.717342 6.511009 7.907194 8.783791 8.475479 22 H 5.014811 5.523712 6.811304 7.609277 7.326058 23 H 3.031752 3.430245 4.563901 5.466876 5.475996 24 C 1.831594 2.908101 3.346899 4.655504 5.432569 25 C 2.858779 3.255377 3.535153 4.597863 5.289465 26 C 4.146286 4.609856 4.690796 5.654973 6.428029 27 C 4.631274 5.459934 5.498398 6.584993 7.498623 28 C 4.083107 5.262172 5.377255 6.622447 7.599340 29 C 2.765702 4.128762 4.407613 5.748642 6.666220 30 H 2.842314 4.413254 4.737387 6.117170 7.042371 31 H 4.917600 6.207098 6.282315 7.539603 8.572697 32 H 5.717930 6.505100 6.467836 7.482625 8.414694 33 H 5.011572 5.203496 5.212535 5.975769 6.652825 34 H 3.022736 2.856777 3.200189 4.048099 4.529432 35 O 1.503694 2.813256 3.413395 4.704649 5.382765 6 7 8 9 10 6 C 0.000000 7 C 1.396803 0.000000 8 H 2.151365 1.085777 0.000000 9 H 1.086771 2.153261 2.471688 0.000000 10 H 2.155381 3.404432 4.296391 2.485051 0.000000 11 H 3.403301 3.880213 4.965944 4.303335 2.487449 12 H 3.877152 3.405823 4.308296 4.963908 4.296886 13 C 4.568728 3.181587 2.674387 5.116699 6.539022 14 C 4.766844 3.509477 2.863334 5.158702 6.769218 15 C 5.684590 4.528188 3.661323 5.856817 7.767170 16 C 6.336602 5.154826 4.196859 6.453525 8.480441 17 C 6.197343 4.945092 4.076982 6.428151 8.307101 18 C 5.367075 4.032088 3.377746 5.798456 7.381561 19 H 5.623574 4.333911 3.852436 6.130136 7.507648 20 H 6.982740 5.780436 4.913071 7.162734 9.071106 21 H 7.201473 6.097740 5.089255 7.202662 9.352014 22 H 6.159032 5.137794 4.292454 6.231724 8.176943 23 H 4.584920 3.456732 3.041986 5.030211 6.424020 24 C 5.180979 4.044832 4.311976 6.094263 6.472927 25 C 5.113980 4.184267 4.516681 5.974184 6.240068 26 C 6.376807 5.539824 5.875485 7.222135 7.302041 27 C 7.478482 6.541689 6.850378 8.376031 8.407780 28 C 7.526316 6.456866 6.722934 8.464904 8.580460 29 C 6.492716 5.340444 5.575022 7.430204 7.699375 30 H 6.835607 5.632691 5.816282 7.769999 8.092894 31 H 8.525791 7.436026 7.684872 9.478013 9.553332 32 H 8.451504 7.567636 7.883119 9.337208 9.277419 33 H 6.653002 5.977514 6.330591 7.426838 7.425687 34 H 4.300169 3.514011 3.881398 5.092024 5.433925 35 O 5.027467 3.843594 4.021049 5.896093 6.431669 11 12 13 14 15 11 H 0.000000 12 H 2.472176 0.000000 13 C 6.337350 4.597349 0.000000 14 C 6.819067 5.300258 1.402603 0.000000 15 C 8.083197 6.667814 2.425553 1.394757 0.000000 16 C 8.831988 7.348187 2.801200 2.418916 1.397567 17 C 8.474563 6.865886 2.425791 2.793676 2.418985 18 C 7.277631 5.546205 1.402104 2.421900 2.794046 19 H 7.226059 5.429937 2.147929 3.399863 3.879842 20 H 9.268158 7.665478 3.408948 3.880443 3.404803 21 H 9.844480 8.424464 3.888082 3.403039 2.156585 22 H 8.624506 7.348138 3.408726 2.152398 1.086811 23 H 6.409879 5.003795 2.165184 1.086991 2.148740 24 C 5.286323 3.061278 2.936632 3.379550 4.701184 25 C 5.174007 3.384035 3.665733 3.607161 4.893259 26 C 6.058089 4.361695 4.884231 4.689382 5.842478 27 C 6.913354 4.951498 5.436020 5.427926 6.526386 28 C 6.992722 4.732403 4.982845 5.288526 6.394340 29 C 6.245268 3.852339 3.794457 4.356445 5.538810 30 H 6.619687 4.152302 3.862122 4.693961 5.796734 31 H 7.851166 5.550919 5.787459 6.167675 7.194055 32 H 7.726947 5.883122 6.472955 6.379034 7.401189 33 H 6.319141 4.981051 5.637329 5.236590 6.305846 34 H 4.709815 3.361147 3.657810 3.405039 4.672596 35 O 5.402126 3.251181 2.764237 4.065672 5.179700 16 17 18 19 20 16 C 0.000000 17 C 1.395923 0.000000 18 C 2.418912 1.396029 0.000000 19 H 3.409041 2.165183 1.085951 0.000000 20 H 2.156891 1.086778 2.153576 2.494806 0.000000 21 H 1.086883 2.156538 3.404090 4.309573 2.485967 22 H 2.158732 3.404779 3.880841 4.966597 4.304070 23 H 3.400103 3.880534 3.410797 4.300773 4.967275 24 C 5.480670 5.221427 4.072357 4.299456 6.133437 25 C 5.946032 5.983584 4.987865 5.409740 6.990502 26 C 6.942167 7.075842 6.159340 6.586706 8.073206 27 C 7.473994 7.479612 6.544190 6.844987 8.391526 28 C 7.121533 6.897380 5.887328 6.016574 7.705010 29 C 6.152257 5.768919 4.645446 4.696466 6.559075 30 H 6.173189 5.568071 4.407757 4.236663 6.218274 31 H 7.808413 7.510913 6.534875 6.566645 8.228969 32 H 8.373483 8.444401 7.565741 7.879880 9.347759 33 H 7.517419 7.802367 6.968137 7.478225 8.836385 34 H 5.823431 5.977440 5.049710 5.565247 7.023421 35 O 5.320878 4.412782 3.025969 2.531495 4.981640 21 22 23 24 25 21 H 0.000000 22 H 2.485932 0.000000 23 H 4.295030 2.468980 0.000000 24 C 6.524382 5.332038 3.081340 0.000000 25 C 6.933765 5.269096 2.893962 1.403354 0.000000 26 C 7.864524 6.068032 3.906673 2.426577 1.395112 27 C 8.383468 6.830223 4.829646 2.801798 2.418862 28 C 8.060868 6.889039 4.951091 2.425850 2.793531 29 C 7.153363 6.195471 4.197846 1.401791 2.421588 30 H 7.164524 6.578931 4.770386 2.149408 3.400979 31 H 8.709132 7.707827 5.919616 3.408709 3.880256 32 H 9.234372 7.612812 5.737565 3.888691 3.403088 33 H 8.385636 6.364712 4.312424 3.410167 2.153357 34 H 6.789482 4.960156 2.541303 2.164496 1.086843 35 O 6.368810 6.156820 4.436183 2.770749 4.051741 26 27 28 29 30 26 C 0.000000 27 C 1.397195 0.000000 28 C 2.418830 1.396101 0.000000 29 C 2.793765 2.418661 1.395632 0.000000 30 H 3.879762 3.407715 2.162891 1.086205 0.000000 31 H 3.404685 2.157220 1.086753 2.153059 2.490999 32 H 2.156296 1.086894 2.156646 3.403785 4.307613 33 H 1.086841 2.157829 3.404301 3.880573 4.966506 34 H 2.150049 3.400492 3.880087 3.409550 4.301073 35 O 5.178787 5.343367 4.456192 3.073415 2.611071 31 32 33 34 35 31 H 0.000000 32 H 2.486337 0.000000 33 H 4.303505 2.484725 0.000000 34 H 4.966738 4.295836 2.471978 0.000000 35 O 5.038574 6.393541 6.146657 4.397723 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.016466 0.027403 0.917790 2 6 0 -0.507425 -1.604840 0.271873 3 6 0 -1.819253 -2.029327 0.545727 4 6 0 -2.249605 -3.294364 0.151206 5 6 0 -1.374080 -4.153329 -0.519262 6 6 0 -0.068226 -3.743655 -0.789101 7 6 0 0.365435 -2.476327 -0.393026 8 1 0 1.385460 -2.168750 -0.602445 9 1 0 0.617358 -4.410481 -1.305229 10 1 0 -1.709436 -5.140320 -0.826858 11 1 0 -3.266288 -3.611435 0.367349 12 1 0 -2.502785 -1.367992 1.071397 13 6 0 1.657959 0.373463 0.181929 14 6 0 1.873756 0.591482 -1.186718 15 6 0 3.158331 0.854337 -1.662237 16 6 0 4.236374 0.906370 -0.774368 17 6 0 4.026952 0.698702 0.590043 18 6 0 2.742437 0.434235 1.068558 19 1 0 2.561624 0.280912 2.128316 20 1 0 4.862576 0.745319 1.283327 21 1 0 5.236208 1.113956 -1.146598 22 1 0 3.316894 1.024052 -2.723940 23 1 0 1.040293 0.568379 -1.884110 24 6 0 -1.151103 1.229600 0.178710 25 6 0 -1.697411 1.093456 -1.106753 26 6 0 -2.556100 2.069796 -1.612471 27 6 0 -2.881410 3.185373 -0.836702 28 6 0 -2.351047 3.320668 0.447630 29 6 0 -1.489477 2.346858 0.954760 30 1 0 -1.084257 2.432229 1.958926 31 1 0 -2.611051 4.181853 1.057376 32 1 0 -3.553747 3.942950 -1.230882 33 1 0 -2.978115 1.956183 -2.607568 34 1 0 -1.470304 0.216481 -1.707224 35 8 0 0.051493 0.126328 2.417818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3307566 0.3182217 0.2039782 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.6728498516 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.84D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.000730 0.000165 0.012454 Ang= -1.43 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55037489 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0080 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 -0.000120605 0.000725890 0.000303081 2 6 0.000856930 -0.000343457 -0.000084208 3 6 -0.000226532 0.000152929 0.000154146 4 6 -0.000174718 -0.000015492 0.000019625 5 6 0.000010994 0.000008538 -0.000161418 6 6 0.000079481 -0.000054440 -0.000032042 7 6 -0.000310636 -0.000008507 0.000050116 8 1 0.000236949 0.000017265 0.000126157 9 1 0.000030637 0.000024078 0.000018398 10 1 0.000022480 0.000027675 -0.000015541 11 1 -0.000029435 -0.000011896 0.000007496 12 1 -0.000023695 -0.000010814 -0.000013421 13 6 -0.000230236 -0.000480203 -0.000571428 14 6 -0.000002855 0.000429327 -0.000030252 15 6 0.000077766 -0.000014680 -0.000017839 16 6 0.000212471 -0.000102608 0.000014959 17 6 -0.000091639 0.000166289 0.000059357 18 6 -0.000176390 0.000132274 0.000209784 19 1 0.000023263 0.000099007 -0.000017663 20 1 -0.000012449 0.000037573 0.000008119 21 1 0.000009378 0.000006777 -0.000001056 22 1 -0.000050237 -0.000052403 -0.000039057 23 1 -0.000139514 -0.000254304 -0.000081186 24 6 -0.000215750 0.000350250 0.000380343 25 6 -0.000033337 -0.000342407 -0.000139619 26 6 0.000236064 0.000184997 -0.000306439 27 6 -0.000159842 0.000020454 0.000311331 28 6 -0.000169784 -0.000307229 0.000042963 29 6 0.000255846 0.000075870 -0.000310189 30 1 -0.000036843 0.000079844 0.000077550 31 1 0.000013177 0.000059575 0.000031391 32 1 -0.000018802 -0.000019811 -0.000010724 33 1 -0.000009061 -0.000021622 0.000002206 34 1 0.000052224 -0.000027245 0.000030256 35 8 0.000114701 -0.000531494 -0.000015197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856930 RMS 0.000202525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618631 RMS 0.000119434 Search for a local minimum. Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.11D-05 DEPred=-8.63D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 2.5663D+00 8.5166D-02 Trust test= 1.29D+00 RLast= 2.84D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00332 0.00646 0.00904 0.01357 0.01402 Eigenvalues --- 0.01616 0.01741 0.01755 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01768 0.01774 Eigenvalues --- 0.01777 0.01836 0.01954 0.02108 0.02401 Eigenvalues --- 0.08011 0.08521 0.09436 0.15651 0.15862 Eigenvalues --- 0.15930 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16027 Eigenvalues --- 0.16035 0.16059 0.16168 0.17603 0.20275 Eigenvalues --- 0.21745 0.21999 0.22003 0.22010 0.22058 Eigenvalues --- 0.22078 0.22352 0.22872 0.23581 0.23641 Eigenvalues --- 0.23706 0.24273 0.24920 0.26757 0.31667 Eigenvalues --- 0.34799 0.34811 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34825 0.34837 0.34847 0.35095 0.36048 Eigenvalues --- 0.38264 0.38278 0.38410 0.38616 0.38689 Eigenvalues --- 0.39947 0.41268 0.41730 0.41784 0.41789 Eigenvalues --- 0.41790 0.41797 0.41806 0.41831 0.41995 Eigenvalues --- 0.42218 0.43151 0.56087 0.74420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-8.97180738D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.91714 -2.00000 1.24307 -0.16021 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00613314 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46180 0.00009 -0.00012 -0.00020 -0.00031 3.46149 R2 3.46173 0.00049 0.00045 0.00089 0.00134 3.46307 R3 3.46121 -0.00001 0.00003 0.00026 0.00029 3.46150 R4 2.84157 0.00046 0.00018 0.00015 0.00033 2.84190 R5 2.65644 -0.00020 -0.00015 0.00001 -0.00014 2.65630 R6 2.64795 0.00015 0.00011 0.00006 0.00018 2.64813 R7 2.63288 -0.00008 0.00001 -0.00004 -0.00003 2.63285 R8 2.05356 -0.00001 0.00001 -0.00002 -0.00001 2.05355 R9 2.64149 -0.00022 -0.00005 -0.00006 -0.00011 2.64138 R10 2.05355 -0.00002 -0.00001 -0.00001 -0.00002 2.05353 R11 2.63608 -0.00017 -0.00003 -0.00007 -0.00009 2.63599 R12 2.05384 -0.00002 -0.00000 -0.00000 -0.00001 2.05383 R13 2.63957 -0.00009 -0.00004 -0.00003 -0.00007 2.63951 R14 2.05370 -0.00002 -0.00001 -0.00002 -0.00002 2.05367 R15 2.05182 -0.00027 -0.00012 -0.00020 -0.00032 2.05150 R16 2.65054 0.00019 0.00017 -0.00000 0.00016 2.65070 R17 2.64959 -0.00024 -0.00017 0.00004 -0.00013 2.64946 R18 2.63571 -0.00009 -0.00005 -0.00002 -0.00007 2.63564 R19 2.05412 -0.00029 -0.00015 -0.00035 -0.00049 2.05362 R20 2.64102 -0.00015 0.00001 -0.00005 -0.00004 2.64098 R21 2.05378 -0.00002 -0.00001 -0.00001 -0.00002 2.05376 R22 2.63791 -0.00027 -0.00011 -0.00010 -0.00021 2.63770 R23 2.05391 -0.00001 0.00000 0.00001 0.00001 2.05392 R24 2.63811 -0.00005 0.00003 -0.00006 -0.00003 2.63808 R25 2.05371 -0.00003 -0.00001 -0.00001 -0.00003 2.05369 R26 2.05215 -0.00006 -0.00000 -0.00000 -0.00001 2.05214 R27 2.65195 -0.00030 -0.00026 -0.00031 -0.00058 2.65138 R28 2.64900 0.00015 0.00021 0.00036 0.00057 2.64958 R29 2.63638 0.00012 0.00020 0.00019 0.00039 2.63677 R30 2.05384 0.00000 -0.00001 0.00002 0.00001 2.05385 R31 2.64032 -0.00034 -0.00022 -0.00024 -0.00046 2.63985 R32 2.05383 -0.00002 -0.00001 -0.00000 -0.00001 2.05382 R33 2.63825 0.00006 0.00017 0.00014 0.00031 2.63856 R34 2.05393 -0.00002 -0.00001 -0.00001 -0.00002 2.05391 R35 2.63736 -0.00026 -0.00019 -0.00020 -0.00038 2.63698 R36 2.05367 -0.00002 -0.00000 -0.00000 -0.00000 2.05366 R37 2.05263 -0.00011 -0.00006 -0.00007 -0.00013 2.05250 A1 1.85766 0.00062 0.00062 0.00206 0.00267 1.86033 A2 1.83408 -0.00015 0.00019 0.00011 0.00030 1.83437 A3 2.00095 -0.00035 -0.00049 -0.00083 -0.00131 1.99964 A4 1.85993 -0.00030 -0.00059 -0.00147 -0.00206 1.85787 A5 1.94703 -0.00014 -0.00014 -0.00060 -0.00073 1.94629 A6 1.95433 0.00033 0.00042 0.00075 0.00117 1.95551 A7 2.05697 0.00024 0.00067 0.00058 0.00125 2.05822 A8 2.14518 -0.00013 -0.00064 -0.00045 -0.00108 2.14410 A9 2.07824 -0.00011 0.00002 -0.00017 -0.00015 2.07809 A10 2.10280 0.00003 -0.00006 0.00004 -0.00002 2.10278 A11 2.09145 -0.00004 -0.00003 0.00001 -0.00002 2.09143 A12 2.08893 0.00001 0.00009 -0.00005 0.00004 2.08897 A13 2.09475 0.00005 0.00006 0.00005 0.00011 2.09486 A14 2.09161 -0.00000 0.00001 0.00002 0.00003 2.09163 A15 2.09683 -0.00005 -0.00007 -0.00007 -0.00014 2.09669 A16 2.09285 0.00002 0.00003 -0.00000 0.00003 2.09287 A17 2.09501 -0.00004 -0.00008 -0.00007 -0.00015 2.09485 A18 2.09532 0.00002 0.00006 0.00007 0.00013 2.09545 A19 2.09699 -0.00002 -0.00008 -0.00007 -0.00015 2.09684 A20 2.09696 -0.00002 -0.00001 0.00002 0.00001 2.09697 A21 2.08923 0.00004 0.00009 0.00005 0.00015 2.08937 A22 2.10069 0.00003 0.00004 0.00015 0.00019 2.10088 A23 2.09502 -0.00001 -0.00010 0.00001 -0.00009 2.09493 A24 2.08747 -0.00002 0.00006 -0.00016 -0.00010 2.08737 A25 2.16422 -0.00014 -0.00064 0.00050 -0.00014 2.16408 A26 2.03449 0.00024 0.00058 -0.00029 0.00028 2.03477 A27 2.08439 -0.00010 0.00006 -0.00022 -0.00015 2.08424 A28 2.09864 -0.00000 -0.00006 0.00005 -0.00001 2.09863 A29 2.09992 0.00002 -0.00001 0.00021 0.00020 2.10012 A30 2.08456 -0.00001 0.00007 -0.00025 -0.00018 2.08438 A31 2.09539 -0.00002 -0.00004 0.00006 0.00002 2.09540 A32 2.09077 0.00009 0.00018 0.00003 0.00021 2.09099 A33 2.09701 -0.00007 -0.00014 -0.00009 -0.00023 2.09678 A34 2.09404 0.00004 0.00008 -0.00002 0.00007 2.09410 A35 2.09339 -0.00003 -0.00006 -0.00000 -0.00006 2.09333 A36 2.09574 -0.00002 -0.00003 0.00002 -0.00001 2.09574 A37 2.09584 0.00002 -0.00002 -0.00008 -0.00010 2.09575 A38 2.09646 -0.00004 -0.00004 -0.00001 -0.00005 2.09641 A39 2.09087 0.00002 0.00007 0.00008 0.00015 2.09102 A40 2.09802 0.00006 -0.00002 0.00020 0.00018 2.09821 A41 2.07396 -0.00008 -0.00011 -0.00020 -0.00031 2.07365 A42 2.11116 0.00003 0.00013 -0.00001 0.00012 2.11128 A43 2.15808 -0.00002 0.00023 0.00072 0.00095 2.15902 A44 2.04162 -0.00001 -0.00030 -0.00070 -0.00099 2.04063 A45 2.08341 0.00003 0.00006 -0.00003 0.00003 2.08345 A46 2.09874 0.00001 -0.00001 0.00003 0.00002 2.09876 A47 2.09788 -0.00002 -0.00001 0.00006 0.00005 2.09793 A48 2.08637 0.00001 0.00001 -0.00008 -0.00008 2.08629 A49 2.09533 -0.00003 -0.00003 0.00002 -0.00001 2.09532 A50 2.09178 -0.00000 -0.00008 -0.00014 -0.00022 2.09156 A51 2.09604 0.00003 0.00011 0.00012 0.00023 2.09627 A52 2.09406 0.00004 0.00003 -0.00000 0.00003 2.09409 A53 2.09345 -0.00001 0.00004 0.00003 0.00007 2.09352 A54 2.09564 -0.00003 -0.00007 -0.00003 -0.00010 2.09554 A55 2.09576 0.00003 0.00002 0.00002 0.00003 2.09579 A56 2.09678 -0.00008 -0.00017 -0.00014 -0.00030 2.09647 A57 2.09064 0.00005 0.00015 0.00012 0.00027 2.09091 A58 2.09899 -0.00008 -0.00008 -0.00003 -0.00011 2.09888 A59 2.07646 0.00001 -0.00007 -0.00001 -0.00008 2.07638 A60 2.10759 0.00007 0.00015 0.00004 0.00019 2.10778 D1 -2.99835 0.00015 0.00059 0.00603 0.00662 -2.99173 D2 0.22440 0.00009 -0.00023 0.00657 0.00634 0.23074 D3 -1.02975 0.00001 0.00026 0.00529 0.00555 -1.02420 D4 2.19300 -0.00004 -0.00056 0.00583 0.00527 2.19827 D5 1.12349 0.00010 0.00063 0.00581 0.00643 1.12992 D6 -1.93694 0.00004 -0.00019 0.00635 0.00615 -1.93079 D7 1.15691 0.00009 0.00093 0.00320 0.00413 1.16104 D8 -1.99902 0.00006 0.00065 0.00280 0.00345 -1.99557 D9 -0.79380 0.00012 0.00070 0.00282 0.00352 -0.79027 D10 2.33345 0.00008 0.00043 0.00241 0.00285 2.33630 D11 -2.93181 -0.00001 0.00065 0.00322 0.00387 -2.92794 D12 0.19544 -0.00004 0.00038 0.00281 0.00320 0.19864 D13 -0.59654 -0.00024 0.00148 -0.00096 0.00052 -0.59602 D14 2.55842 -0.00024 0.00163 0.00004 0.00167 2.56009 D15 1.37046 0.00027 0.00201 0.00078 0.00280 1.37325 D16 -1.75777 0.00027 0.00216 0.00179 0.00394 -1.75382 D17 -2.77932 0.00009 0.00170 -0.00048 0.00123 -2.77809 D18 0.37564 0.00009 0.00185 0.00053 0.00238 0.37802 D19 -3.07349 -0.00003 -0.00026 0.00075 0.00049 -3.07300 D20 0.06505 -0.00003 -0.00055 0.00091 0.00036 0.06541 D21 -0.00985 0.00003 0.00050 0.00022 0.00071 -0.00914 D22 3.12869 0.00002 0.00021 0.00037 0.00058 3.12928 D23 3.07057 0.00004 0.00027 -0.00083 -0.00056 3.07002 D24 -0.07001 0.00004 0.00050 -0.00112 -0.00062 -0.07063 D25 0.01108 -0.00003 -0.00059 -0.00032 -0.00090 0.01018 D26 -3.12950 -0.00003 -0.00036 -0.00061 -0.00096 -3.13047 D27 0.00272 -0.00001 -0.00026 0.00012 -0.00014 0.00258 D28 -3.14046 -0.00001 -0.00014 0.00001 -0.00013 -3.14059 D29 -3.13583 0.00000 0.00003 -0.00004 -0.00001 -3.13584 D30 0.00418 0.00000 0.00015 -0.00015 -0.00000 0.00417 D31 0.00330 -0.00000 0.00010 -0.00035 -0.00025 0.00305 D32 3.14126 0.00001 0.00020 -0.00002 0.00018 3.14144 D33 -3.13671 -0.00000 -0.00001 -0.00024 -0.00026 -3.13696 D34 0.00126 0.00001 0.00008 0.00009 0.00017 0.00143 D35 -0.00207 -0.00001 -0.00019 0.00025 0.00006 -0.00201 D36 3.13564 0.00002 0.00015 0.00051 0.00066 3.13631 D37 -3.14003 -0.00002 -0.00029 -0.00008 -0.00037 -3.14040 D38 -0.00232 0.00001 0.00006 0.00018 0.00024 -0.00209 D39 -0.00521 0.00002 0.00044 0.00008 0.00052 -0.00469 D40 3.13538 0.00002 0.00021 0.00037 0.00059 3.13596 D41 3.14025 -0.00000 0.00010 -0.00018 -0.00008 3.14017 D42 -0.00235 -0.00001 -0.00013 0.00011 -0.00002 -0.00236 D43 3.13700 -0.00004 -0.00057 -0.00048 -0.00105 3.13595 D44 0.00766 -0.00006 -0.00105 -0.00054 -0.00159 0.00607 D45 0.01013 -0.00000 -0.00029 -0.00006 -0.00036 0.00977 D46 -3.11921 -0.00003 -0.00077 -0.00012 -0.00090 -3.12010 D47 -3.13707 0.00004 0.00074 0.00017 0.00090 -3.13617 D48 -0.00461 -0.00001 0.00015 -0.00042 -0.00027 -0.00488 D49 -0.00913 0.00000 0.00047 -0.00021 0.00026 -0.00887 D50 3.12334 -0.00004 -0.00012 -0.00080 -0.00092 3.12242 D51 -0.00409 -0.00000 -0.00005 0.00022 0.00017 -0.00392 D52 -3.13956 -0.00001 0.00007 0.00002 0.00009 -3.13947 D53 3.12535 0.00003 0.00043 0.00028 0.00071 3.12606 D54 -0.01011 0.00002 0.00054 0.00008 0.00063 -0.00949 D55 -0.00303 0.00000 0.00022 -0.00011 0.00011 -0.00292 D56 -3.13876 0.00001 0.00013 0.00017 0.00030 -3.13846 D57 3.13241 0.00001 0.00010 0.00009 0.00020 3.13261 D58 -0.00332 0.00001 0.00002 0.00037 0.00039 -0.00293 D59 0.00403 -0.00000 -0.00004 -0.00017 -0.00021 0.00383 D60 -3.13436 0.00001 -0.00013 0.00026 0.00014 -3.13422 D61 3.13976 -0.00000 0.00004 -0.00044 -0.00040 3.13936 D62 0.00137 0.00001 -0.00005 -0.00001 -0.00006 0.00131 D63 0.00209 -0.00000 -0.00031 0.00033 0.00002 0.00211 D64 -3.13018 0.00004 0.00029 0.00093 0.00122 -3.12895 D65 3.14049 -0.00002 -0.00022 -0.00010 -0.00032 3.14017 D66 0.00822 0.00003 0.00038 0.00050 0.00088 0.00911 D67 -3.11434 0.00002 0.00030 0.00114 0.00144 -3.11290 D68 0.04902 0.00004 0.00061 0.00096 0.00157 0.05059 D69 0.01358 0.00002 0.00015 0.00011 0.00026 0.01384 D70 -3.10624 0.00004 0.00045 -0.00007 0.00039 -3.10585 D71 3.11770 -0.00002 -0.00052 -0.00087 -0.00139 3.11631 D72 -0.04143 -0.00000 -0.00012 -0.00110 -0.00122 -0.04265 D73 -0.01112 -0.00002 -0.00038 0.00008 -0.00030 -0.01142 D74 3.11293 -0.00000 0.00001 -0.00014 -0.00013 3.11280 D75 -0.00585 -0.00000 0.00012 -0.00017 -0.00005 -0.00591 D76 -3.13807 0.00000 0.00003 -0.00002 0.00000 -3.13806 D77 3.11411 -0.00002 -0.00018 0.00001 -0.00018 3.11393 D78 -0.01810 -0.00002 -0.00028 0.00016 -0.00012 -0.01822 D79 -0.00445 -0.00001 -0.00015 0.00004 -0.00011 -0.00456 D80 -3.13728 -0.00001 -0.00020 -0.00006 -0.00026 -3.13754 D81 3.12774 -0.00001 -0.00006 -0.00011 -0.00017 3.12756 D82 -0.00509 -0.00001 -0.00010 -0.00022 -0.00032 -0.00541 D83 0.00691 0.00000 -0.00008 0.00015 0.00007 0.00698 D84 -3.12982 0.00001 0.00012 0.00005 0.00016 -3.12965 D85 3.13973 0.00000 -0.00004 0.00025 0.00022 3.13994 D86 0.00300 0.00001 0.00016 0.00015 0.00031 0.00331 D87 0.00093 0.00001 0.00035 -0.00021 0.00014 0.00107 D88 -3.12281 -0.00001 -0.00005 0.00002 -0.00003 -3.12284 D89 3.13768 0.00001 0.00015 -0.00011 0.00004 3.13772 D90 0.01394 -0.00001 -0.00025 0.00012 -0.00013 0.01381 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.027402 0.001800 NO RMS Displacement 0.006135 0.001200 NO Predicted change in Energy=-3.986736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.021090 -0.016263 -0.137982 2 6 0 0.054316 -0.115223 1.690785 3 6 0 1.302591 -0.033891 2.331922 4 6 0 1.398566 -0.184790 3.713639 5 6 0 0.249191 -0.422012 4.472845 6 6 0 -0.993177 -0.511053 3.844864 7 6 0 -1.091150 -0.361283 2.459610 8 1 0 -2.061778 -0.437464 1.979380 9 1 0 -1.888633 -0.700279 4.430861 10 1 0 0.324084 -0.539862 5.550679 11 1 0 2.368765 -0.119053 4.198678 12 1 0 2.200385 0.145014 1.746380 13 6 0 -1.741615 0.109223 -0.623237 14 6 0 -2.559766 1.209770 -0.328339 15 6 0 -3.891589 1.225888 -0.742134 16 6 0 -4.415456 0.145618 -1.457480 17 6 0 -3.604372 -0.948983 -1.761249 18 6 0 -2.271264 -0.968195 -1.347353 19 1 0 -1.624179 -1.807069 -1.585797 20 1 0 -4.007632 -1.787132 -2.323338 21 1 0 -5.452795 0.161490 -1.781529 22 1 0 -4.518570 2.083119 -0.511504 23 1 0 -2.159040 2.061562 0.214666 24 6 0 0.786595 1.597929 -0.542555 25 6 0 0.650048 2.745538 0.252992 26 6 0 1.236802 3.948373 -0.141745 27 6 0 1.969693 4.012697 -1.329265 28 6 0 2.119899 2.871219 -2.119212 29 6 0 1.531707 1.667731 -1.728222 30 1 0 1.655824 0.768896 -2.325199 31 1 0 2.698893 2.916048 -3.037791 32 1 0 2.429212 4.949586 -1.633236 33 1 0 1.129558 4.832425 0.481282 34 1 0 0.103537 2.698529 1.191265 35 8 0 0.706108 -1.157153 -0.838516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831744 0.000000 3 C 2.782621 1.405654 0.000000 4 C 4.093999 2.429771 1.393242 0.000000 5 C 4.634263 2.805701 2.417404 1.397759 0.000000 6 C 4.139640 2.427752 2.790561 2.417457 1.394908 7 C 2.846683 1.401331 2.419398 2.793281 2.419363 8 H 2.999829 2.159857 3.406779 3.878851 3.399734 9 H 4.998925 3.409598 3.877310 3.403794 2.156268 10 H 5.720736 3.892541 3.402040 2.157614 1.086840 11 H 4.932420 3.412656 2.151455 1.086679 2.158598 12 H 2.885508 2.162505 1.086692 2.149835 3.400336 13 C 1.832580 2.937761 4.245072 5.362432 5.496870 14 C 2.863601 3.558917 4.851957 5.826729 5.796924 15 C 4.149337 4.825747 6.165742 7.059013 6.859858 16 C 4.631439 5.473434 6.862060 7.787972 7.566367 17 C 4.080311 5.098793 6.455210 7.455721 7.347896 18 C 2.761095 3.919970 5.213677 6.300398 6.365981 19 H 2.830207 4.051627 5.201795 6.312908 6.491152 20 H 4.913488 5.950452 7.276247 8.260724 8.134630 21 H 5.718064 6.516272 7.911630 8.789649 8.483532 22 H 5.015520 5.531191 6.815624 7.616282 7.338322 23 H 3.032274 3.437479 4.566902 5.472246 5.486330 24 C 1.831745 2.908424 3.345401 4.654866 5.433526 25 C 2.859369 3.256701 3.531712 4.595996 5.291619 26 C 4.146843 4.611860 4.688473 5.654484 6.431958 27 C 4.631277 5.461602 5.497653 6.586043 7.502750 28 C 4.082624 5.263226 5.377755 6.624324 7.602640 29 C 2.765259 4.129312 4.408263 5.750079 6.668216 30 H 2.841258 4.413006 4.738989 6.119090 7.043457 31 H 4.917109 6.208206 6.283758 7.542404 8.576324 32 H 5.717910 6.507038 6.467364 7.484192 8.419667 33 H 5.012181 5.205599 5.209207 5.974357 6.657082 34 H 3.023870 2.858171 3.194519 4.043884 4.530757 35 O 1.503871 2.812084 3.416020 4.706072 5.381428 6 7 8 9 10 6 C 0.000000 7 C 1.396767 0.000000 8 H 2.151129 1.085608 0.000000 9 H 1.086757 2.153306 2.471601 0.000000 10 H 2.155414 3.404332 4.296161 2.485124 0.000000 11 H 3.403161 3.879954 4.965520 4.303159 2.487108 12 H 3.877228 3.405765 4.308086 4.963973 4.296771 13 C 4.572618 3.185660 2.678616 5.120627 6.542603 14 C 4.778186 3.521037 2.878704 5.171914 6.777953 15 C 5.697220 4.540126 3.677171 5.872123 7.777485 16 C 6.344925 5.162515 4.206161 6.463199 8.488075 17 C 6.199889 4.947457 4.078425 6.430229 8.310501 18 C 5.366713 4.031623 3.375309 5.797063 7.382556 19 H 5.618710 4.328942 3.844190 6.123324 7.505387 20 H 6.982982 5.780615 4.911347 7.161746 9.073014 21 H 7.210881 6.106104 5.099232 7.213853 9.360849 22 H 6.175441 5.152653 4.312037 6.252267 8.190323 23 H 4.599558 3.471361 3.060851 5.047493 6.434776 24 C 5.183130 4.046904 4.314651 6.097005 6.473914 25 C 5.119290 4.189663 4.523928 5.981066 6.242243 26 C 6.383756 5.546129 5.883483 7.230978 7.306230 27 C 7.484286 6.546452 6.855934 8.383190 8.412339 28 C 7.530021 6.459529 6.725494 8.469203 8.584151 29 C 6.494723 5.341743 5.575957 7.432396 7.701572 30 H 6.835580 5.631835 5.814230 7.769556 8.094185 31 H 8.529205 7.438195 7.686484 9.481771 9.557449 32 H 8.458187 7.572957 7.889252 9.345483 9.283008 33 H 6.661265 5.984975 6.340398 7.437706 7.430278 34 H 4.306482 3.521140 3.891551 5.100551 5.435099 35 O 5.023850 3.839425 4.014932 5.891329 6.430303 11 12 13 14 15 11 H 0.000000 12 H 2.472216 0.000000 13 C 6.340205 4.599536 0.000000 14 C 6.822761 5.300679 1.402690 0.000000 15 C 8.087801 6.668818 2.425586 1.394718 0.000000 16 C 8.836733 7.350788 2.801199 2.418878 1.397548 17 C 8.478672 6.869897 2.425847 2.793680 2.418916 18 C 7.280754 5.550321 1.402035 2.421809 2.793876 19 H 7.228635 5.435193 2.147671 3.399683 3.879658 20 H 9.272412 7.670415 3.409008 3.880433 3.404697 21 H 9.849791 8.427192 3.888088 3.402979 2.156536 22 H 8.629645 7.348378 3.408846 2.152488 1.086803 23 H 6.413148 5.002389 2.165168 1.086731 2.148381 24 C 5.284939 3.057611 2.935064 3.375602 4.697196 25 C 5.169943 3.375867 3.665786 3.605473 4.891429 26 C 6.055127 4.354199 4.882814 4.684943 5.837190 27 C 6.912943 4.946897 5.432255 5.419802 6.516568 28 C 6.994240 4.730906 4.977736 5.278911 6.382903 29 C 6.246712 3.852098 3.790062 4.348511 5.529894 30 H 6.622516 4.154941 3.856738 4.685404 5.786944 31 H 7.854127 5.551165 5.781560 6.156785 7.180608 32 H 7.726965 5.878613 6.468772 6.370156 7.390028 33 H 6.314412 4.971817 5.636686 5.233567 6.302045 34 H 4.702612 3.350428 3.660807 3.408633 4.676295 35 O 5.405128 3.257329 2.764308 4.065530 5.179478 16 17 18 19 20 16 C 0.000000 17 C 1.395810 0.000000 18 C 2.418733 1.396014 0.000000 19 H 3.408912 2.165238 1.085948 0.000000 20 H 2.156746 1.086764 2.153643 2.495037 0.000000 21 H 1.086890 2.156439 3.403944 4.309505 2.485795 22 H 2.158567 3.404595 3.880663 4.966404 4.303794 23 H 3.399754 3.880284 3.410561 4.300471 4.967011 24 C 5.477923 5.220399 4.072247 4.300488 6.133061 25 C 5.945136 5.983874 4.988686 5.411053 6.991177 26 C 6.938309 7.074168 6.158950 6.587535 8.072141 27 C 7.465981 7.474964 6.541814 6.844809 8.387766 28 C 7.111797 6.891252 5.883807 6.015732 7.699905 29 C 6.144826 5.764338 4.642818 4.696183 6.555495 30 H 6.164564 5.562266 4.404054 4.235650 6.213535 31 H 7.796578 7.503277 6.530496 6.565445 8.222397 32 H 8.364119 8.438818 7.562827 7.879380 9.343050 33 H 7.514795 7.801520 6.968263 7.479222 8.836014 34 H 5.827050 5.980825 5.052636 5.567539 7.026756 35 O 5.320785 4.413049 3.026444 2.532006 4.982059 21 22 23 24 25 21 H 0.000000 22 H 2.485638 0.000000 23 H 4.294634 2.468840 0.000000 24 C 6.521380 5.327397 3.076541 0.000000 25 C 6.932624 5.266676 2.891413 1.403049 0.000000 26 C 7.860031 6.061370 3.901132 2.426504 1.395317 27 C 8.374346 6.818326 4.820486 2.801739 2.418820 28 C 8.049991 6.875690 4.940835 2.425864 2.793494 29 C 7.145269 6.185370 4.189455 1.402095 2.421611 30 H 7.155206 6.568090 4.761836 2.149575 3.400848 31 H 8.695734 7.692052 5.908310 3.408889 3.880218 32 H 9.223551 7.599119 5.727782 3.888622 3.403103 33 H 8.382440 6.359690 4.308555 3.409960 2.153402 34 H 6.793150 4.964074 2.545335 2.164260 1.086850 35 O 6.368687 6.156587 4.436033 2.772102 4.052843 26 27 28 29 30 26 C 0.000000 27 C 1.396951 0.000000 28 C 2.418781 1.396264 0.000000 29 C 2.793780 2.418649 1.395430 0.000000 30 H 3.879707 3.407733 2.162766 1.086135 0.000000 31 H 3.404481 2.157182 1.086752 2.153042 2.491192 32 H 2.156112 1.086884 2.156724 3.403691 4.307564 33 H 1.086835 2.157744 3.404361 3.880582 4.966443 34 H 2.150190 3.400390 3.880052 3.409637 4.301000 35 O 5.180109 5.344608 4.457215 3.074599 2.611868 31 32 33 34 35 31 H 0.000000 32 H 2.486118 0.000000 33 H 4.303392 2.484756 0.000000 34 H 4.966700 4.295793 2.471903 0.000000 35 O 5.039739 6.394759 6.147863 4.398794 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.017134 0.022984 0.917295 2 6 0 -0.556252 -1.592131 0.270830 3 6 0 -1.881877 -1.975354 0.538637 4 6 0 -2.349316 -3.226893 0.143322 5 6 0 -1.497780 -4.113408 -0.522041 6 6 0 -0.178685 -3.744761 -0.786340 7 6 0 0.292038 -2.490958 -0.389657 8 1 0 1.321729 -2.215195 -0.595173 9 1 0 0.488084 -4.432945 -1.299042 10 1 0 -1.862386 -5.089761 -0.830293 11 1 0 -3.376343 -3.512090 0.354863 12 1 0 -2.547066 -1.292528 1.060338 13 6 0 1.667955 0.324976 0.181130 14 6 0 1.888436 0.544510 -1.186617 15 6 0 3.179432 0.773456 -1.662174 16 6 0 4.259461 0.789643 -0.775373 17 6 0 4.045807 0.580003 0.587964 18 6 0 2.754786 0.349540 1.066510 19 1 0 2.570531 0.196285 2.125683 20 1 0 4.883220 0.598951 1.280378 21 1 0 5.264342 0.971139 -1.147667 22 1 0 3.341870 0.944692 -2.723038 23 1 0 1.054317 0.548555 -1.883189 24 6 0 -1.113892 1.260886 0.179955 25 6 0 -1.666008 1.143362 -1.104531 26 6 0 -2.493493 2.147439 -1.608521 27 6 0 -2.781455 3.272222 -0.831726 28 6 0 -2.245310 3.389410 0.452162 29 6 0 -1.415137 2.388073 0.957497 30 1 0 -1.006022 2.459451 1.961101 31 1 0 -2.476830 4.258192 1.062608 32 1 0 -3.429277 4.051557 -1.224514 33 1 0 -2.920244 2.047964 -2.603106 34 1 0 -1.468368 0.259859 -1.705864 35 8 0 0.056646 0.117627 2.417665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3304310 0.3185047 0.2038745 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5507494840 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.84D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999891 -0.000693 -0.000166 0.014759 Ang= -1.69 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55038371 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0080 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 -0.000123864 0.000624961 0.000085927 2 6 0.000520207 -0.000220476 0.000005397 3 6 -0.000169328 0.000121016 0.000054652 4 6 -0.000147046 -0.000022854 0.000032730 5 6 0.000033247 0.000021168 -0.000115636 6 6 0.000063618 -0.000025190 -0.000049260 7 6 -0.000207231 -0.000006161 0.000047253 8 1 0.000111569 0.000004847 0.000038531 9 1 0.000021500 0.000011485 0.000012205 10 1 0.000010694 0.000016798 -0.000012720 11 1 -0.000016558 -0.000007196 -0.000001919 12 1 -0.000017089 -0.000008895 -0.000005121 13 6 -0.000146734 -0.000430724 -0.000244118 14 6 -0.000037066 0.000248638 -0.000013242 15 6 0.000051975 -0.000034432 -0.000019652 16 6 0.000142336 -0.000050836 0.000012397 17 6 -0.000053222 0.000135092 0.000034654 18 6 -0.000064142 0.000087071 0.000141656 19 1 -0.000005847 0.000057052 -0.000005848 20 1 0.000000375 0.000021025 0.000007135 21 1 0.000007438 0.000000445 0.000007937 22 1 -0.000031110 -0.000034224 -0.000027165 23 1 -0.000034306 -0.000116697 -0.000019846 24 6 -0.000022405 0.000103208 0.000069596 25 6 -0.000026877 -0.000184052 -0.000036110 26 6 0.000133540 0.000084149 -0.000164853 27 6 -0.000102318 -0.000017205 0.000177622 28 6 -0.000111951 -0.000164609 0.000047771 29 6 0.000137226 0.000084787 -0.000124675 30 1 -0.000031033 0.000045339 0.000045999 31 1 0.000008031 0.000038774 0.000023373 32 1 -0.000009114 -0.000015879 -0.000008340 33 1 -0.000004141 -0.000010742 -0.000006376 34 1 0.000029386 -0.000025821 0.000017810 35 8 0.000090241 -0.000329862 -0.000007764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624961 RMS 0.000126307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294962 RMS 0.000065565 Search for a local minimum. Step number 14 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -8.82D-06 DEPred=-3.99D-06 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 2.5663D+00 5.8404D-02 Trust test= 2.21D+00 RLast= 1.95D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00309 0.00619 0.00737 0.01372 0.01401 Eigenvalues --- 0.01572 0.01747 0.01754 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01770 0.01774 Eigenvalues --- 0.01786 0.01834 0.01886 0.02112 0.02357 Eigenvalues --- 0.07723 0.08550 0.09566 0.15421 0.15802 Eigenvalues --- 0.15942 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16013 0.16017 Eigenvalues --- 0.16033 0.16040 0.16106 0.17193 0.19128 Eigenvalues --- 0.21758 0.21995 0.22004 0.22010 0.22041 Eigenvalues --- 0.22062 0.22318 0.23304 0.23574 0.23651 Eigenvalues --- 0.23778 0.23926 0.24548 0.25326 0.34452 Eigenvalues --- 0.34799 0.34810 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34822 0.34830 0.34840 0.35388 0.37741 Eigenvalues --- 0.38272 0.38296 0.38379 0.38581 0.39075 Eigenvalues --- 0.39750 0.40854 0.41732 0.41765 0.41789 Eigenvalues --- 0.41791 0.41797 0.41808 0.41881 0.41959 Eigenvalues --- 0.42232 0.42574 0.53049 0.70061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.77063321D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.04869 -2.00000 1.75009 -0.79878 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00779835 RMS(Int)= 0.00001697 Iteration 2 RMS(Cart)= 0.00002867 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46149 0.00002 -0.00014 -0.00008 -0.00021 3.46128 R2 3.46307 0.00019 0.00075 0.00030 0.00104 3.46412 R3 3.46150 -0.00007 0.00015 -0.00017 -0.00002 3.46148 R4 2.84190 0.00029 0.00022 0.00019 0.00041 2.84232 R5 2.65630 -0.00018 -0.00011 -0.00025 -0.00036 2.65595 R6 2.64813 0.00009 0.00013 0.00013 0.00026 2.64839 R7 2.63285 -0.00005 -0.00001 0.00002 0.00001 2.63285 R8 2.05355 -0.00001 -0.00002 -0.00001 -0.00002 2.05353 R9 2.64138 -0.00016 -0.00010 -0.00013 -0.00024 2.64115 R10 2.05353 -0.00002 -0.00001 -0.00001 -0.00002 2.05351 R11 2.63599 -0.00010 -0.00005 -0.00001 -0.00006 2.63593 R12 2.05383 -0.00001 -0.00001 -0.00001 -0.00001 2.05382 R13 2.63951 -0.00008 -0.00006 -0.00009 -0.00015 2.63936 R14 2.05367 -0.00001 -0.00002 -0.00000 -0.00002 2.05365 R15 2.05150 -0.00012 -0.00018 -0.00005 -0.00022 2.05128 R16 2.65070 0.00011 0.00009 0.00013 0.00022 2.65092 R17 2.64946 -0.00019 -0.00010 -0.00021 -0.00030 2.64916 R18 2.63564 -0.00007 -0.00006 -0.00007 -0.00013 2.63550 R19 2.05362 -0.00011 -0.00027 -0.00010 -0.00037 2.05325 R20 2.64098 -0.00012 -0.00003 -0.00003 -0.00005 2.64093 R21 2.05376 -0.00001 -0.00001 -0.00001 -0.00002 2.05374 R22 2.63770 -0.00017 -0.00014 -0.00013 -0.00027 2.63743 R23 2.05392 -0.00001 0.00001 -0.00000 0.00001 2.05393 R24 2.63808 -0.00004 -0.00002 0.00001 -0.00001 2.63807 R25 2.05369 -0.00002 -0.00002 -0.00001 -0.00003 2.05366 R26 2.05214 -0.00005 -0.00001 -0.00002 -0.00003 2.05212 R27 2.65138 -0.00016 -0.00032 -0.00017 -0.00049 2.65089 R28 2.64958 0.00001 0.00032 0.00010 0.00042 2.64999 R29 2.63677 0.00003 0.00021 0.00015 0.00035 2.63712 R30 2.05385 0.00000 0.00001 -0.00001 -0.00001 2.05384 R31 2.63985 -0.00021 -0.00029 -0.00021 -0.00049 2.63936 R32 2.05382 -0.00001 -0.00001 -0.00001 -0.00002 2.05380 R33 2.63856 0.00000 0.00016 0.00010 0.00026 2.63881 R34 2.05391 -0.00002 -0.00001 -0.00001 -0.00002 2.05389 R35 2.63698 -0.00016 -0.00024 -0.00020 -0.00044 2.63655 R36 2.05366 -0.00001 -0.00000 -0.00000 -0.00001 2.05366 R37 2.05250 -0.00007 -0.00008 -0.00004 -0.00011 2.05239 A1 1.86033 0.00014 0.00147 0.00011 0.00158 1.86191 A2 1.83437 -0.00008 0.00017 -0.00014 0.00003 1.83441 A3 1.99964 -0.00013 -0.00080 -0.00032 -0.00113 1.99851 A4 1.85787 -0.00002 -0.00107 0.00000 -0.00107 1.85680 A5 1.94629 -0.00004 -0.00045 -0.00008 -0.00053 1.94577 A6 1.95551 0.00013 0.00071 0.00044 0.00115 1.95665 A7 2.05822 0.00020 0.00080 0.00082 0.00162 2.05984 A8 2.14410 -0.00017 -0.00069 -0.00081 -0.00150 2.14259 A9 2.07809 -0.00002 -0.00009 0.00004 -0.00005 2.07804 A10 2.10278 -0.00000 -0.00001 -0.00005 -0.00006 2.10273 A11 2.09143 -0.00001 0.00000 0.00001 0.00001 2.09144 A12 2.08897 0.00002 0.00001 0.00004 0.00004 2.08901 A13 2.09486 0.00003 0.00007 0.00005 0.00012 2.09499 A14 2.09163 -0.00001 0.00001 -0.00003 -0.00002 2.09161 A15 2.09669 -0.00002 -0.00008 -0.00003 -0.00010 2.09658 A16 2.09287 0.00002 0.00002 0.00001 0.00002 2.09290 A17 2.09485 -0.00002 -0.00010 -0.00005 -0.00014 2.09471 A18 2.09545 0.00001 0.00008 0.00004 0.00012 2.09557 A19 2.09684 -0.00001 -0.00008 -0.00004 -0.00012 2.09671 A20 2.09697 -0.00002 -0.00001 -0.00005 -0.00006 2.09691 A21 2.08937 0.00003 0.00009 0.00009 0.00018 2.08956 A22 2.10088 -0.00001 0.00010 -0.00001 0.00008 2.10097 A23 2.09493 -0.00001 -0.00004 -0.00006 -0.00011 2.09482 A24 2.08737 0.00002 -0.00005 0.00008 0.00002 2.08739 A25 2.16408 -0.00018 -0.00008 -0.00045 -0.00053 2.16355 A26 2.03477 0.00020 0.00016 0.00037 0.00053 2.03530 A27 2.08424 -0.00003 -0.00008 0.00007 -0.00001 2.08423 A28 2.09863 -0.00002 -0.00001 -0.00008 -0.00009 2.09854 A29 2.10012 -0.00001 0.00009 -0.00003 0.00006 2.10017 A30 2.08438 0.00003 -0.00007 0.00011 0.00004 2.08442 A31 2.09540 -0.00002 0.00001 -0.00001 -0.00000 2.09540 A32 2.09099 0.00006 0.00013 0.00017 0.00030 2.09129 A33 2.09678 -0.00004 -0.00014 -0.00016 -0.00031 2.09648 A34 2.09410 0.00003 0.00003 0.00006 0.00009 2.09419 A35 2.09333 -0.00002 -0.00003 -0.00004 -0.00007 2.09326 A36 2.09574 -0.00001 -0.00000 -0.00001 -0.00002 2.09572 A37 2.09575 0.00003 -0.00005 -0.00001 -0.00006 2.09569 A38 2.09641 -0.00002 -0.00002 0.00000 -0.00001 2.09640 A39 2.09102 -0.00000 0.00007 0.00001 0.00007 2.09110 A40 2.09821 0.00000 0.00010 -0.00003 0.00008 2.09829 A41 2.07365 -0.00002 -0.00013 0.00001 -0.00012 2.07352 A42 2.11128 0.00002 0.00002 0.00001 0.00003 2.11131 A43 2.15902 -0.00015 0.00043 -0.00017 0.00026 2.15928 A44 2.04063 0.00012 -0.00047 0.00010 -0.00038 2.04025 A45 2.08345 0.00004 0.00003 0.00008 0.00011 2.08356 A46 2.09876 -0.00000 0.00001 -0.00002 -0.00002 2.09874 A47 2.09793 -0.00002 0.00004 -0.00002 0.00002 2.09795 A48 2.08629 0.00002 -0.00004 0.00003 -0.00001 2.08628 A49 2.09532 -0.00003 -0.00002 -0.00006 -0.00008 2.09524 A50 2.09156 0.00001 -0.00011 -0.00003 -0.00014 2.09142 A51 2.09627 0.00002 0.00013 0.00009 0.00022 2.09649 A52 2.09409 0.00003 0.00004 0.00005 0.00009 2.09418 A53 2.09352 -0.00000 0.00005 0.00007 0.00012 2.09364 A54 2.09554 -0.00003 -0.00009 -0.00012 -0.00020 2.09534 A55 2.09579 0.00002 0.00002 0.00003 0.00006 2.09584 A56 2.09647 -0.00005 -0.00020 -0.00019 -0.00039 2.09608 A57 2.09091 0.00003 0.00018 0.00016 0.00034 2.09125 A58 2.09888 -0.00006 -0.00008 -0.00009 -0.00017 2.09871 A59 2.07638 0.00000 -0.00008 -0.00005 -0.00013 2.07625 A60 2.10778 0.00005 0.00016 0.00015 0.00031 2.10809 D1 -2.99173 0.00006 0.00469 0.00451 0.00920 -2.98253 D2 0.23074 0.00001 0.00457 0.00364 0.00821 0.23895 D3 -1.02420 0.00006 0.00417 0.00450 0.00867 -1.01553 D4 2.19827 0.00001 0.00406 0.00362 0.00768 2.20595 D5 1.12992 0.00009 0.00469 0.00475 0.00944 1.13937 D6 -1.93079 0.00004 0.00458 0.00388 0.00846 -1.92234 D7 1.16104 0.00006 0.00360 0.00352 0.00712 1.16816 D8 -1.99557 0.00004 0.00308 0.00356 0.00664 -1.98892 D9 -0.79027 0.00009 0.00323 0.00363 0.00686 -0.78341 D10 2.33630 0.00007 0.00271 0.00368 0.00639 2.34269 D11 -2.92794 -0.00004 0.00333 0.00314 0.00647 -2.92147 D12 0.19864 -0.00006 0.00281 0.00318 0.00599 0.20463 D13 -0.59602 -0.00005 0.00018 0.00183 0.00202 -0.59400 D14 2.56009 -0.00006 0.00078 0.00152 0.00230 2.56239 D15 1.37325 0.00007 0.00146 0.00189 0.00336 1.37661 D16 -1.75382 0.00006 0.00206 0.00158 0.00364 -1.75019 D17 -2.77809 0.00009 0.00062 0.00206 0.00269 -2.77541 D18 0.37802 0.00008 0.00122 0.00174 0.00297 0.38098 D19 -3.07300 -0.00002 0.00023 -0.00037 -0.00015 -3.07315 D20 0.06541 -0.00003 0.00021 -0.00048 -0.00027 0.06514 D21 -0.00914 0.00002 0.00030 0.00043 0.00073 -0.00841 D22 3.12928 0.00001 0.00028 0.00032 0.00060 3.12988 D23 3.07002 0.00004 -0.00024 0.00031 0.00007 3.07008 D24 -0.07063 0.00004 -0.00043 0.00077 0.00034 -0.07029 D25 0.01018 -0.00002 -0.00040 -0.00061 -0.00101 0.00917 D26 -3.13047 -0.00002 -0.00059 -0.00015 -0.00073 -3.13120 D27 0.00258 -0.00001 0.00001 -0.00034 -0.00032 0.00225 D28 -3.14059 -0.00000 -0.00004 -0.00009 -0.00013 -3.14072 D29 -3.13584 -0.00000 0.00003 -0.00023 -0.00020 -3.13604 D30 0.00417 0.00000 -0.00002 0.00002 -0.00000 0.00417 D31 0.00305 0.00000 -0.00023 0.00042 0.00018 0.00323 D32 3.14144 0.00001 0.00011 0.00020 0.00031 -3.14143 D33 -3.13696 -0.00000 -0.00018 0.00017 -0.00001 -3.13697 D34 0.00143 0.00001 0.00017 -0.00005 0.00012 0.00155 D35 -0.00201 -0.00001 0.00014 -0.00060 -0.00046 -0.00246 D36 3.13631 0.00001 0.00052 -0.00019 0.00033 3.13664 D37 -3.14040 -0.00001 -0.00021 -0.00038 -0.00058 -3.14098 D38 -0.00209 0.00000 0.00017 0.00003 0.00020 -0.00188 D39 -0.00469 0.00002 0.00018 0.00070 0.00088 -0.00381 D40 3.13596 0.00001 0.00037 0.00024 0.00060 3.13657 D41 3.14017 -0.00000 -0.00020 0.00029 0.00009 3.14027 D42 -0.00236 -0.00000 -0.00001 -0.00017 -0.00018 -0.00254 D43 3.13595 -0.00002 -0.00061 -0.00034 -0.00095 3.13500 D44 0.00607 -0.00004 -0.00085 -0.00024 -0.00109 0.00498 D45 0.00977 -0.00000 -0.00008 -0.00039 -0.00047 0.00931 D46 -3.12010 -0.00002 -0.00032 -0.00029 -0.00061 -3.12071 D47 -3.13617 0.00003 0.00038 0.00070 0.00108 -3.13509 D48 -0.00488 0.00000 -0.00023 -0.00012 -0.00034 -0.00522 D49 -0.00887 0.00001 -0.00011 0.00074 0.00062 -0.00825 D50 3.12242 -0.00002 -0.00072 -0.00008 -0.00080 3.12162 D51 -0.00392 0.00000 0.00015 -0.00010 0.00005 -0.00387 D52 -3.13947 -0.00000 0.00000 0.00023 0.00023 -3.13924 D53 3.12606 0.00001 0.00039 -0.00020 0.00019 3.12626 D54 -0.00949 0.00001 0.00024 0.00013 0.00037 -0.00912 D55 -0.00292 0.00000 -0.00003 0.00024 0.00021 -0.00271 D56 -3.13846 -0.00000 0.00013 0.00005 0.00019 -3.13828 D57 3.13261 0.00000 0.00012 -0.00009 0.00003 3.13264 D58 -0.00293 0.00000 0.00029 -0.00028 0.00001 -0.00292 D59 0.00383 0.00000 -0.00016 0.00012 -0.00005 0.00378 D60 -3.13422 0.00001 0.00019 -0.00020 -0.00001 -3.13423 D61 3.13936 0.00000 -0.00033 0.00030 -0.00003 3.13933 D62 0.00131 0.00001 0.00003 -0.00001 0.00001 0.00132 D63 0.00211 -0.00001 0.00024 -0.00061 -0.00037 0.00174 D64 -3.12895 0.00002 0.00085 0.00023 0.00108 -3.12787 D65 3.14017 -0.00001 -0.00012 -0.00029 -0.00041 3.13976 D66 0.00911 0.00002 0.00050 0.00054 0.00104 0.01015 D67 -3.11290 0.00000 0.00076 -0.00020 0.00057 -3.11233 D68 0.05059 0.00002 0.00074 0.00022 0.00096 0.05155 D69 0.01384 0.00001 0.00015 0.00013 0.00028 0.01412 D70 -3.10585 0.00003 0.00012 0.00055 0.00067 -3.10518 D71 3.11631 -0.00001 -0.00057 -0.00028 -0.00085 3.11546 D72 -0.04265 0.00001 -0.00069 0.00033 -0.00036 -0.04301 D73 -0.01142 -0.00002 -0.00001 -0.00058 -0.00059 -0.01201 D74 3.11280 -0.00000 -0.00012 0.00003 -0.00009 3.11271 D75 -0.00591 0.00000 -0.00015 0.00028 0.00013 -0.00577 D76 -3.13806 0.00000 -0.00005 0.00003 -0.00002 -3.13808 D77 3.11393 -0.00001 -0.00012 -0.00014 -0.00026 3.11368 D78 -0.01822 -0.00002 -0.00002 -0.00039 -0.00041 -0.01863 D79 -0.00456 -0.00001 0.00000 -0.00024 -0.00024 -0.00480 D80 -3.13754 -0.00000 -0.00009 -0.00025 -0.00034 -3.13787 D81 3.12756 -0.00001 -0.00010 0.00001 -0.00009 3.12748 D82 -0.00541 -0.00000 -0.00020 0.00001 -0.00019 -0.00560 D83 0.00698 0.00000 0.00014 -0.00021 -0.00007 0.00691 D84 -3.12965 0.00001 0.00009 0.00020 0.00028 -3.12937 D85 3.13994 -0.00000 0.00024 -0.00021 0.00003 3.13997 D86 0.00331 0.00000 0.00018 0.00020 0.00039 0.00370 D87 0.00107 0.00001 -0.00014 0.00063 0.00049 0.00156 D88 -3.12284 -0.00000 -0.00002 0.00001 -0.00001 -3.12285 D89 3.13772 0.00000 -0.00009 0.00022 0.00013 3.13785 D90 0.01381 -0.00001 0.00004 -0.00040 -0.00037 0.01344 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.035954 0.001800 NO RMS Displacement 0.007799 0.001200 NO Predicted change in Energy=-3.361839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.021044 -0.017256 -0.136943 2 6 0 0.055730 -0.117191 1.691630 3 6 0 1.302297 -0.025924 2.334339 4 6 0 1.397687 -0.177034 3.716077 5 6 0 0.249467 -0.423989 4.473696 6 6 0 -0.991364 -0.522789 3.844208 7 6 0 -1.088817 -0.372508 2.459050 8 1 0 -2.058131 -0.455730 1.977604 9 1 0 -1.885942 -0.719305 4.429124 10 1 0 0.324150 -0.541674 5.551554 11 1 0 2.366675 -0.103684 4.202423 12 1 0 2.199326 0.160773 1.750081 13 6 0 -1.741739 0.109829 -0.623587 14 6 0 -2.556534 1.214835 -0.335594 15 6 0 -3.887902 1.232868 -0.750540 16 6 0 -4.414692 0.150195 -1.460030 17 6 0 -3.607167 -0.948821 -1.756605 18 6 0 -2.274512 -0.970072 -1.341372 19 1 0 -1.629744 -1.812030 -1.575115 20 1 0 -4.012791 -1.788841 -2.314149 21 1 0 -5.451678 0.167695 -1.785129 22 1 0 -4.512485 2.093365 -0.525690 23 1 0 -2.153568 2.068207 0.202856 24 6 0 0.786456 1.597013 -0.541331 25 6 0 0.652896 2.743609 0.255730 26 6 0 1.238990 3.946781 -0.139617 27 6 0 1.967891 4.011988 -1.329236 28 6 0 2.115271 2.871157 -2.120890 29 6 0 1.528247 1.667564 -1.729294 30 1 0 1.650042 0.769213 -2.327368 31 1 0 2.691596 2.917119 -3.041084 32 1 0 2.426653 4.948986 -1.633978 33 1 0 1.133974 4.830129 0.484767 34 1 0 0.109625 2.695743 1.195836 35 8 0 0.704895 -1.159269 -0.837256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831630 0.000000 3 C 2.783688 1.405466 0.000000 4 C 4.094684 2.429571 1.393246 0.000000 5 C 4.634177 2.805628 2.417386 1.397634 0.000000 6 C 4.138852 2.427861 2.790602 2.417339 1.394875 7 C 2.845554 1.401467 2.419319 2.793032 2.419184 8 H 2.997755 2.159814 3.406534 3.878484 3.399484 9 H 4.997843 3.409766 3.877341 3.403632 2.156193 10 H 5.720654 3.892460 3.401947 2.157410 1.086833 11 H 4.933513 3.412437 2.151437 1.086669 2.158415 12 H 2.887467 2.162333 1.086680 2.149856 3.400290 13 C 1.833133 2.939840 4.246635 5.363857 5.498377 14 C 2.863812 3.564808 4.853721 5.830026 5.804193 15 C 4.149599 4.831054 6.167593 7.062290 6.866996 16 C 4.631884 5.476233 6.863835 7.789924 7.569225 17 C 4.081057 5.098896 6.456810 7.456169 7.346136 18 C 2.761899 3.918742 5.214963 6.300139 6.362680 19 H 2.831016 4.047829 5.202967 6.311518 6.484304 20 H 4.914322 5.949247 7.277807 8.260437 8.130467 21 H 5.718515 6.519245 7.913513 8.791809 8.486815 22 H 5.015848 5.538199 6.817832 7.620855 7.348952 23 H 3.032088 3.445782 4.568546 5.476791 5.497790 24 C 1.831734 2.908362 3.342079 4.652566 5.433534 25 C 2.859336 3.256162 3.523159 4.588995 5.290337 26 C 4.146926 4.611881 4.680475 5.647780 6.431597 27 C 4.631046 5.461879 5.492680 6.582418 7.503659 28 C 4.082250 5.263767 5.376158 6.623940 7.604457 29 C 2.765115 4.129937 4.408181 5.750796 6.669854 30 H 2.840798 4.413603 4.741802 6.122279 7.045553 31 H 4.916954 6.209139 6.283854 7.543687 8.578981 32 H 5.717660 6.507465 6.462310 7.480505 8.420967 33 H 5.012213 5.205296 5.199086 5.965115 6.655799 34 H 3.023989 2.856801 3.182157 4.032811 4.527322 35 O 1.504089 2.811157 3.420581 4.709309 5.380916 6 7 8 9 10 6 C 0.000000 7 C 1.396690 0.000000 8 H 2.150977 1.085489 0.000000 9 H 1.086745 2.153338 2.471654 0.000000 10 H 2.155450 3.404214 4.296018 2.485138 0.000000 11 H 3.402997 3.879696 4.965145 4.302922 2.486744 12 H 3.877258 3.405718 4.307875 4.963993 4.296616 13 C 4.574326 3.187728 2.680700 5.122318 6.544059 14 C 4.789556 3.533255 2.896563 5.185859 6.785439 15 C 5.708237 4.551217 3.693534 5.886233 7.785035 16 C 6.348782 5.166610 4.211633 6.467824 8.491032 17 C 6.196211 4.944286 4.072709 6.424837 8.308442 18 C 5.360670 4.025689 3.365556 5.788998 7.378957 19 H 5.607025 4.317327 3.826862 6.108238 7.498061 20 H 6.975476 5.773998 4.900716 7.151162 9.068283 21 H 7.215304 6.110600 5.105191 7.219292 9.364311 22 H 6.191814 5.168240 4.334537 6.273756 8.201790 23 H 4.617730 3.490158 3.086924 5.069831 6.446638 24 C 5.185282 4.049438 4.318618 6.100202 6.473867 25 C 5.123487 4.195041 4.533243 5.987879 6.240746 26 C 6.389241 5.552298 5.893703 7.239541 7.305654 27 C 7.489053 6.551213 6.863276 8.390225 8.413263 28 C 7.533422 6.462461 6.729273 8.473713 8.586147 29 C 6.496923 5.343514 5.577775 7.435048 7.703332 30 H 6.836274 5.631579 5.812385 7.769753 8.096532 31 H 8.532550 7.440742 7.689164 9.485855 9.560412 32 H 8.463669 7.578240 7.897327 9.353567 9.284381 33 H 6.667581 5.992164 6.352827 7.448091 7.428621 34 H 4.311032 3.527908 3.904114 5.108717 5.431313 35 O 5.019811 3.834323 4.006584 5.885640 6.429874 11 12 13 14 15 11 H 0.000000 12 H 2.472230 0.000000 13 C 6.341531 4.600966 0.000000 14 C 6.824227 5.298990 1.402807 0.000000 15 C 8.089372 6.667596 2.425562 1.394649 0.000000 16 C 8.838256 7.351882 2.801062 2.418794 1.397522 17 C 8.480038 6.873384 2.425756 2.793654 2.418831 18 C 7.281820 5.554379 1.401874 2.421765 2.793753 19 H 7.229782 5.441567 2.147438 3.399597 3.879511 20 H 9.273782 7.675243 3.408904 3.880390 3.404585 21 H 9.851450 8.428263 3.887953 3.402868 2.156470 22 H 8.631622 7.345914 3.408963 2.152601 1.086791 23 H 6.414534 4.997990 2.165146 1.086534 2.148178 24 C 5.281350 3.051156 2.934323 3.371049 4.693186 25 C 5.159506 3.360889 3.666642 3.603784 4.890170 26 C 6.044109 4.339017 4.882742 4.680592 5.832973 27 C 6.906304 4.936357 5.430114 5.411268 6.507589 28 C 6.992651 4.726274 4.974271 5.268439 6.371808 29 C 6.247042 3.850560 3.787074 4.339677 5.521013 30 H 6.626740 4.159027 3.852510 4.675578 5.776694 31 H 7.854885 5.549328 5.777510 6.144942 7.167502 32 H 7.719887 5.867753 6.466361 6.360963 7.379946 33 H 6.299446 4.953674 5.637322 5.230984 6.299644 34 H 4.687284 3.331683 3.663986 3.412737 4.680663 35 O 5.410558 3.266519 2.764467 4.065089 5.179153 16 17 18 19 20 16 C 0.000000 17 C 1.395667 0.000000 18 C 2.418563 1.396008 0.000000 19 H 3.408740 2.165241 1.085935 0.000000 20 H 2.156595 1.086748 2.153669 2.495120 0.000000 21 H 1.086893 2.156303 3.403795 4.309362 2.485617 22 H 2.158348 3.404357 3.880529 4.966246 4.303464 23 H 3.399507 3.880064 3.410339 4.300211 4.966774 24 C 5.476243 5.221310 4.074251 4.304452 6.135117 25 C 5.945593 5.985955 4.991180 5.414451 6.993998 26 C 6.936979 7.075790 6.161523 6.591980 8.075095 27 C 7.461094 7.474861 6.543628 6.850009 8.389769 28 C 7.104983 6.889937 5.884971 6.021233 7.701044 29 C 6.139498 5.763565 4.644199 4.701516 6.556820 30 H 6.157634 5.560185 4.404478 4.240955 6.213815 31 H 7.788127 7.501319 6.531577 6.571749 8.223338 32 H 8.358389 8.438373 7.564511 7.884743 9.344912 33 H 7.514767 7.803744 6.971004 7.483283 8.839337 34 H 5.831199 5.984504 5.055664 5.569882 7.030348 35 O 5.320969 4.413996 3.027671 2.533983 4.983385 21 22 23 24 25 21 H 0.000000 22 H 2.485252 0.000000 23 H 4.294364 2.468988 0.000000 24 C 6.519533 5.322160 3.069133 0.000000 25 C 6.932984 5.264465 2.887075 1.402792 0.000000 26 C 7.858387 6.055053 3.893042 2.426432 1.395503 27 C 8.368778 6.806033 4.807496 2.801551 2.418701 28 C 8.042398 6.861251 4.926206 2.425737 2.793408 29 C 7.139473 6.174173 4.177257 1.402315 2.421658 30 H 7.147746 6.555621 4.749407 2.149643 3.400725 31 H 8.686177 7.674931 5.892318 3.408959 3.880127 32 H 9.216924 7.585151 5.714129 3.888425 3.403072 33 H 8.382215 6.355580 4.302977 3.409792 2.153476 34 H 6.797446 4.968944 2.549873 2.164037 1.086847 35 O 6.368884 6.156115 4.435002 2.773322 4.053366 26 27 28 29 30 26 C 0.000000 27 C 1.396690 0.000000 28 C 2.418735 1.396399 0.000000 29 C 2.793846 2.418607 1.395200 0.000000 30 H 3.879711 3.407768 2.162693 1.086076 0.000000 31 H 3.404230 2.157061 1.086748 2.153036 2.491530 32 H 2.155939 1.086874 2.156714 3.403521 4.307484 33 H 1.086824 2.157633 3.404403 3.880636 4.966434 34 H 2.150348 3.400242 3.879956 3.409696 4.300857 35 O 5.181091 5.345943 4.458836 3.076463 2.613959 31 32 33 34 35 31 H 0.000000 32 H 2.485685 0.000000 33 H 4.303187 2.484799 0.000000 34 H 4.966596 4.295763 2.471946 0.000000 35 O 5.041902 6.396093 6.148556 4.398741 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.017831 0.020493 0.917554 2 6 0 -0.576573 -1.586779 0.270846 3 6 0 -1.909301 -1.950431 0.529554 4 6 0 -2.391731 -3.195801 0.132754 5 6 0 -1.548473 -4.095383 -0.525311 6 6 0 -0.222390 -3.746214 -0.780772 7 6 0 0.263264 -2.498579 -0.382915 8 1 0 1.297968 -2.237680 -0.581928 9 1 0 0.437824 -4.444615 -1.288088 10 1 0 -1.925112 -5.066735 -0.834866 11 1 0 -3.424210 -3.465947 0.337345 12 1 0 -2.568343 -1.257324 1.045441 13 6 0 1.671878 0.305026 0.180299 14 6 0 1.892187 0.532092 -1.186366 15 6 0 3.184991 0.747709 -1.663033 16 6 0 4.267019 0.742909 -0.778580 17 6 0 4.053726 0.525412 0.583437 18 6 0 2.760860 0.308053 1.063113 19 1 0 2.576780 0.149902 2.121582 20 1 0 4.892858 0.528062 1.273997 21 1 0 5.273352 0.914235 -1.151778 22 1 0 3.347693 0.925133 -2.722827 23 1 0 1.056845 0.552244 -1.880883 24 6 0 -1.098171 1.273051 0.182105 25 6 0 -1.654997 1.162493 -1.100684 26 6 0 -2.469601 2.177954 -1.603365 27 6 0 -2.739474 3.307018 -0.826753 28 6 0 -2.198567 3.417433 0.455885 29 6 0 -1.381768 2.404854 0.959974 30 1 0 -0.969152 2.470837 1.962449 31 1 0 -2.416636 4.289891 1.066035 32 1 0 -3.376931 4.095408 -1.218398 33 1 0 -2.900119 2.083738 -2.596826 34 1 0 -1.471655 0.275740 -1.701758 35 8 0 0.060512 0.111852 2.418258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3303832 0.3186846 0.2038081 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5366102979 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.84D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999981 -0.000619 -0.000287 0.006118 Ang= -0.71 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55038845 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0080 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 -0.000051913 0.000349485 -0.000071736 2 6 0.000137162 -0.000056028 0.000047942 3 6 -0.000070856 0.000057900 0.000003043 4 6 -0.000074191 -0.000003306 0.000030851 5 6 0.000036076 -0.000005230 -0.000055788 6 6 0.000027729 0.000016231 -0.000039618 7 6 -0.000088301 -0.000042334 0.000026084 8 1 0.000019264 0.000008434 -0.000018567 9 1 0.000009017 0.000004222 0.000004423 10 1 -0.000001927 0.000005582 -0.000007049 11 1 -0.000004522 -0.000001457 -0.000006372 12 1 -0.000007796 -0.000001127 0.000002798 13 6 -0.000044809 -0.000262634 0.000051805 14 6 -0.000033781 0.000079630 -0.000015999 15 6 0.000017255 -0.000030722 -0.000030542 16 6 0.000055364 -0.000007363 0.000017043 17 6 -0.000021177 0.000055998 0.000033735 18 6 0.000011808 0.000032252 0.000018651 19 1 -0.000018192 0.000022054 -0.000001091 20 1 0.000006468 0.000007211 0.000001480 21 1 0.000006030 -0.000000407 0.000005074 22 1 -0.000010058 -0.000012702 -0.000005845 23 1 0.000032339 -0.000013917 0.000027420 24 6 0.000097817 -0.000082815 -0.000118977 25 6 0.000004212 -0.000015955 0.000041740 26 6 0.000015785 -0.000001540 -0.000032622 27 6 -0.000034757 -0.000031669 0.000034376 28 6 -0.000019810 -0.000022510 0.000038334 29 6 -0.000016391 0.000053651 0.000008208 30 1 -0.000004550 0.000019644 0.000012601 31 1 -0.000000797 0.000010223 0.000010259 32 1 -0.000002149 -0.000007382 -0.000001163 33 1 0.000002586 -0.000000683 -0.000007942 34 1 0.000002497 -0.000015036 -0.000001805 35 8 0.000024571 -0.000107701 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349485 RMS 0.000056926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183333 RMS 0.000040512 Search for a local minimum. Step number 15 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -4.74D-06 DEPred=-3.36D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 2.5663D+00 8.4325D-02 Trust test= 1.41D+00 RLast= 2.81D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00266 0.00516 0.00668 0.01376 0.01401 Eigenvalues --- 0.01525 0.01748 0.01753 0.01762 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01773 0.01774 Eigenvalues --- 0.01794 0.01826 0.01867 0.02123 0.02375 Eigenvalues --- 0.07615 0.08609 0.09394 0.15490 0.15753 Eigenvalues --- 0.15945 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16014 Eigenvalues --- 0.16033 0.16045 0.16107 0.18107 0.19208 Eigenvalues --- 0.21762 0.21989 0.22006 0.22011 0.22027 Eigenvalues --- 0.22064 0.22249 0.23230 0.23460 0.23574 Eigenvalues --- 0.23751 0.24065 0.24366 0.25688 0.33759 Eigenvalues --- 0.34809 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34822 Eigenvalues --- 0.34828 0.34832 0.34852 0.35153 0.37424 Eigenvalues --- 0.38265 0.38297 0.38424 0.38538 0.38851 Eigenvalues --- 0.40179 0.41441 0.41706 0.41770 0.41789 Eigenvalues --- 0.41791 0.41797 0.41811 0.41892 0.41938 Eigenvalues --- 0.42240 0.44637 0.49376 0.68699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.10276435D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.53814 -0.44582 -0.12384 0.03152 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00463551 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46128 -0.00001 -0.00014 0.00019 0.00006 3.46134 R2 3.46412 -0.00004 0.00066 -0.00041 0.00025 3.46436 R3 3.46148 -0.00006 0.00000 -0.00016 -0.00016 3.46132 R4 2.84232 0.00009 0.00026 -0.00005 0.00021 2.84252 R5 2.65595 -0.00009 -0.00022 -0.00003 -0.00025 2.65570 R6 2.64839 0.00002 0.00016 0.00001 0.00017 2.64856 R7 2.63285 -0.00002 0.00000 0.00002 0.00002 2.63287 R8 2.05353 -0.00001 -0.00001 -0.00001 -0.00002 2.05351 R9 2.64115 -0.00007 -0.00014 -0.00004 -0.00018 2.64097 R10 2.05351 -0.00001 -0.00001 0.00000 -0.00001 2.05350 R11 2.63593 -0.00003 -0.00004 0.00002 -0.00002 2.63591 R12 2.05382 -0.00001 -0.00001 -0.00000 -0.00001 2.05380 R13 2.63936 -0.00006 -0.00009 -0.00004 -0.00013 2.63923 R14 2.05365 -0.00001 -0.00001 0.00000 -0.00001 2.05364 R15 2.05128 -0.00001 -0.00015 0.00008 -0.00006 2.05122 R16 2.65092 0.00003 0.00015 -0.00001 0.00014 2.65106 R17 2.64916 -0.00008 -0.00019 -0.00005 -0.00024 2.64892 R18 2.63550 -0.00004 -0.00008 -0.00002 -0.00010 2.63540 R19 2.05325 0.00001 -0.00023 0.00017 -0.00007 2.05319 R20 2.64093 -0.00006 -0.00003 -0.00001 -0.00004 2.64090 R21 2.05374 -0.00001 -0.00001 0.00000 -0.00001 2.05372 R22 2.63743 -0.00006 -0.00017 0.00001 -0.00016 2.63727 R23 2.05393 -0.00001 0.00000 -0.00001 -0.00000 2.05392 R24 2.63807 -0.00002 -0.00000 0.00000 -0.00000 2.63807 R25 2.05366 -0.00001 -0.00002 -0.00000 -0.00002 2.05364 R26 2.05212 -0.00003 -0.00002 -0.00002 -0.00003 2.05209 R27 2.65089 -0.00001 -0.00031 0.00017 -0.00015 2.65075 R28 2.64999 -0.00006 0.00027 -0.00018 0.00009 2.65008 R29 2.63712 -0.00003 0.00023 -0.00011 0.00012 2.63723 R30 2.05384 -0.00000 -0.00000 -0.00002 -0.00003 2.05381 R31 2.63936 -0.00006 -0.00031 0.00006 -0.00025 2.63911 R32 2.05380 -0.00001 -0.00001 -0.00000 -0.00002 2.05378 R33 2.63881 -0.00003 0.00017 -0.00010 0.00007 2.63888 R34 2.05389 -0.00001 -0.00001 -0.00000 -0.00001 2.05388 R35 2.63655 -0.00005 -0.00027 0.00005 -0.00023 2.63632 R36 2.05366 -0.00001 -0.00001 -0.00001 -0.00001 2.05364 R37 2.05239 -0.00002 -0.00007 0.00002 -0.00005 2.05233 A1 1.86191 -0.00018 0.00100 -0.00118 -0.00018 1.86174 A2 1.83441 0.00001 0.00005 0.00007 0.00012 1.83453 A3 1.99851 0.00003 -0.00071 0.00040 -0.00032 1.99819 A4 1.85680 0.00013 -0.00071 0.00072 0.00001 1.85681 A5 1.94577 0.00003 -0.00033 0.00015 -0.00018 1.94559 A6 1.95665 -0.00002 0.00072 -0.00017 0.00055 1.95720 A7 2.05984 0.00014 0.00101 0.00005 0.00106 2.06090 A8 2.14259 -0.00016 -0.00093 -0.00010 -0.00103 2.14157 A9 2.07804 0.00003 -0.00003 0.00004 0.00001 2.07805 A10 2.10273 -0.00002 -0.00004 -0.00000 -0.00004 2.10269 A11 2.09144 0.00001 0.00000 0.00002 0.00002 2.09146 A12 2.08901 0.00001 0.00003 -0.00001 0.00002 2.08903 A13 2.09499 0.00001 0.00008 -0.00002 0.00005 2.09504 A14 2.09161 -0.00001 -0.00001 -0.00002 -0.00003 2.09158 A15 2.09658 -0.00000 -0.00007 0.00004 -0.00002 2.09656 A16 2.09290 0.00001 0.00002 0.00000 0.00002 2.09292 A17 2.09471 -0.00001 -0.00009 0.00004 -0.00005 2.09466 A18 2.09557 -0.00001 0.00007 -0.00005 0.00003 2.09560 A19 2.09671 -0.00001 -0.00008 0.00004 -0.00004 2.09667 A20 2.09691 -0.00001 -0.00003 -0.00003 -0.00006 2.09685 A21 2.08956 0.00001 0.00011 -0.00001 0.00010 2.08966 A22 2.10097 -0.00002 0.00005 -0.00006 -0.00001 2.10096 A23 2.09482 -0.00002 -0.00007 -0.00004 -0.00011 2.09472 A24 2.08739 0.00004 0.00002 0.00010 0.00011 2.08751 A25 2.16355 -0.00016 -0.00038 -0.00032 -0.00070 2.16285 A26 2.03530 0.00013 0.00038 0.00022 0.00060 2.03590 A27 2.08423 0.00002 0.00000 0.00010 0.00010 2.08433 A28 2.09854 -0.00001 -0.00006 -0.00003 -0.00009 2.09844 A29 2.10017 -0.00003 0.00003 -0.00014 -0.00011 2.10007 A30 2.08442 0.00004 0.00003 0.00017 0.00020 2.08462 A31 2.09540 -0.00001 -0.00001 -0.00002 -0.00003 2.09537 A32 2.09129 0.00002 0.00020 -0.00000 0.00020 2.09149 A33 2.09648 -0.00001 -0.00019 0.00003 -0.00017 2.09631 A34 2.09419 0.00002 0.00006 0.00001 0.00008 2.09427 A35 2.09326 -0.00001 -0.00005 -0.00000 -0.00005 2.09321 A36 2.09572 -0.00001 -0.00001 -0.00001 -0.00002 2.09569 A37 2.09569 0.00002 -0.00004 0.00004 -0.00000 2.09569 A38 2.09640 -0.00001 -0.00001 0.00001 -0.00000 2.09639 A39 2.09110 -0.00001 0.00005 -0.00005 0.00000 2.09110 A40 2.09829 -0.00003 0.00004 -0.00010 -0.00005 2.09823 A41 2.07352 0.00002 -0.00009 0.00013 0.00004 2.07357 A42 2.11131 0.00001 0.00004 -0.00002 0.00001 2.11133 A43 2.15928 -0.00016 0.00019 -0.00043 -0.00024 2.15905 A44 2.04025 0.00014 -0.00026 0.00044 0.00018 2.04043 A45 2.08356 0.00002 0.00007 -0.00001 0.00006 2.08362 A46 2.09874 -0.00000 -0.00001 0.00000 -0.00000 2.09874 A47 2.09795 -0.00001 0.00001 -0.00004 -0.00002 2.09792 A48 2.08628 0.00002 -0.00001 0.00004 0.00003 2.08631 A49 2.09524 -0.00002 -0.00005 -0.00002 -0.00007 2.09517 A50 2.09142 0.00002 -0.00009 0.00008 -0.00002 2.09140 A51 2.09649 0.00000 0.00014 -0.00005 0.00008 2.09657 A52 2.09418 0.00001 0.00005 0.00001 0.00006 2.09424 A53 2.09364 -0.00000 0.00007 -0.00001 0.00006 2.09370 A54 2.09534 -0.00001 -0.00012 -0.00000 -0.00013 2.09521 A55 2.09584 0.00001 0.00003 0.00001 0.00005 2.09589 A56 2.09608 -0.00002 -0.00025 0.00004 -0.00020 2.09588 A57 2.09125 0.00001 0.00021 -0.00005 0.00016 2.09141 A58 2.09871 -0.00002 -0.00011 0.00001 -0.00009 2.09862 A59 2.07625 0.00001 -0.00008 0.00006 -0.00002 2.07623 A60 2.10809 0.00001 0.00019 -0.00008 0.00011 2.10820 D1 -2.98253 -0.00001 0.00529 -0.00023 0.00506 -2.97747 D2 0.23895 -0.00004 0.00463 -0.00018 0.00446 0.24341 D3 -1.01553 0.00006 0.00493 0.00012 0.00505 -1.01048 D4 2.20595 0.00004 0.00428 0.00017 0.00445 2.21040 D5 1.13937 0.00007 0.00543 0.00020 0.00563 1.14500 D6 -1.92234 0.00005 0.00478 0.00025 0.00503 -1.91731 D7 1.16816 0.00003 0.00417 0.00031 0.00448 1.17265 D8 -1.98892 0.00002 0.00383 0.00013 0.00397 -1.98496 D9 -0.78341 0.00004 0.00399 0.00043 0.00442 -0.77899 D10 2.34269 0.00003 0.00365 0.00026 0.00391 2.34659 D11 -2.92147 -0.00004 0.00376 0.00008 0.00385 -2.91762 D12 0.20463 -0.00005 0.00342 -0.00009 0.00333 0.20796 D13 -0.59400 0.00008 0.00133 0.00065 0.00197 -0.59203 D14 2.56239 0.00008 0.00153 0.00049 0.00203 2.56442 D15 1.37661 -0.00006 0.00218 -0.00035 0.00183 1.37844 D16 -1.75019 -0.00007 0.00238 -0.00050 0.00189 -1.74830 D17 -2.77541 0.00004 0.00174 0.00021 0.00195 -2.77346 D18 0.38098 0.00004 0.00194 0.00006 0.00200 0.38299 D19 -3.07315 -0.00001 -0.00012 -0.00015 -0.00026 -3.07341 D20 0.06514 -0.00001 -0.00022 -0.00012 -0.00034 0.06480 D21 -0.00841 0.00001 0.00047 -0.00020 0.00026 -0.00814 D22 3.12988 0.00001 0.00037 -0.00018 0.00019 3.13007 D23 3.07008 0.00002 0.00008 0.00029 0.00036 3.07045 D24 -0.07029 0.00002 0.00021 0.00006 0.00028 -0.07001 D25 0.00917 -0.00001 -0.00063 0.00034 -0.00029 0.00888 D26 -3.13120 -0.00001 -0.00049 0.00011 -0.00038 -3.13157 D27 0.00225 -0.00000 -0.00019 0.00015 -0.00004 0.00221 D28 -3.14072 -0.00000 -0.00009 0.00004 -0.00005 -3.14077 D29 -3.13604 -0.00000 -0.00009 0.00013 0.00003 -3.13601 D30 0.00417 -0.00000 0.00001 0.00001 0.00003 0.00420 D31 0.00323 -0.00000 0.00008 -0.00023 -0.00015 0.00308 D32 -3.14143 0.00000 0.00019 0.00005 0.00024 -3.14119 D33 -3.13697 -0.00000 -0.00003 -0.00012 -0.00015 -3.13712 D34 0.00155 0.00000 0.00009 0.00016 0.00025 0.00180 D35 -0.00246 0.00000 -0.00024 0.00037 0.00013 -0.00233 D36 3.13664 0.00001 0.00024 0.00016 0.00040 3.13703 D37 -3.14098 -0.00000 -0.00035 0.00009 -0.00027 -3.14125 D38 -0.00188 0.00000 0.00013 -0.00013 -0.00000 -0.00188 D39 -0.00381 0.00000 0.00052 -0.00043 0.00009 -0.00372 D40 3.13657 0.00001 0.00038 -0.00020 0.00018 3.13675 D41 3.14027 -0.00000 0.00004 -0.00021 -0.00017 3.14010 D42 -0.00254 0.00000 -0.00010 0.00001 -0.00008 -0.00263 D43 3.13500 -0.00001 -0.00062 0.00029 -0.00033 3.13467 D44 0.00498 -0.00001 -0.00079 0.00014 -0.00064 0.00434 D45 0.00931 0.00000 -0.00028 0.00047 0.00020 0.00951 D46 -3.12071 -0.00001 -0.00044 0.00032 -0.00012 -3.12083 D47 -3.13509 0.00000 0.00068 -0.00065 0.00004 -3.13505 D48 -0.00522 0.00000 -0.00018 -0.00002 -0.00020 -0.00542 D49 -0.00825 -0.00001 0.00036 -0.00082 -0.00046 -0.00871 D50 3.12162 -0.00001 -0.00051 -0.00019 -0.00070 3.12092 D51 -0.00387 0.00000 0.00004 0.00008 0.00012 -0.00375 D52 -3.13924 -0.00000 0.00012 -0.00022 -0.00010 -3.13934 D53 3.12626 0.00001 0.00020 0.00023 0.00043 3.12668 D54 -0.00912 0.00000 0.00028 -0.00007 0.00021 -0.00891 D55 -0.00271 -0.00000 0.00013 -0.00030 -0.00017 -0.00288 D56 -3.13828 -0.00000 0.00012 -0.00014 -0.00001 -3.13829 D57 3.13264 0.00000 0.00004 0.00001 0.00005 3.13269 D58 -0.00292 0.00000 0.00004 0.00017 0.00021 -0.00271 D59 0.00378 0.00000 -0.00005 -0.00005 -0.00010 0.00368 D60 -3.13423 0.00000 0.00000 0.00027 0.00027 -3.13396 D61 3.13933 -0.00000 -0.00004 -0.00021 -0.00026 3.13907 D62 0.00132 0.00000 0.00001 0.00011 0.00012 0.00144 D63 0.00174 0.00000 -0.00020 0.00061 0.00042 0.00216 D64 -3.12787 0.00001 0.00069 -0.00003 0.00066 -3.12721 D65 3.13976 0.00000 -0.00025 0.00029 0.00005 3.13980 D66 0.01015 0.00000 0.00063 -0.00035 0.00028 0.01043 D67 -3.11233 -0.00000 0.00039 -0.00024 0.00015 -3.11218 D68 0.05155 -0.00000 0.00062 -0.00054 0.00008 0.05164 D69 0.01412 0.00000 0.00018 -0.00008 0.00010 0.01422 D70 -3.10518 0.00000 0.00041 -0.00038 0.00003 -3.10516 D71 3.11546 0.00000 -0.00054 0.00061 0.00007 3.11552 D72 -0.04301 0.00000 -0.00026 0.00010 -0.00017 -0.04318 D73 -0.01201 0.00000 -0.00035 0.00047 0.00012 -0.01189 D74 3.11271 -0.00000 -0.00007 -0.00005 -0.00011 3.11259 D75 -0.00577 -0.00000 0.00006 -0.00025 -0.00018 -0.00596 D76 -3.13808 -0.00000 -0.00001 -0.00010 -0.00011 -3.13819 D77 3.11368 -0.00000 -0.00017 0.00005 -0.00011 3.11356 D78 -0.01863 -0.00000 -0.00024 0.00020 -0.00004 -0.01867 D79 -0.00480 0.00000 -0.00014 0.00018 0.00005 -0.00475 D80 -3.13787 0.00000 -0.00020 0.00021 0.00001 -3.13786 D81 3.12748 -0.00000 -0.00006 0.00004 -0.00002 3.12745 D82 -0.00560 -0.00000 -0.00013 0.00007 -0.00006 -0.00566 D83 0.00691 0.00000 -0.00003 0.00020 0.00017 0.00708 D84 -3.12937 0.00000 0.00017 -0.00005 0.00012 -3.12924 D85 3.13997 0.00000 0.00004 0.00017 0.00021 3.14019 D86 0.00370 0.00000 0.00024 -0.00008 0.00016 0.00386 D87 0.00156 -0.00000 0.00027 -0.00053 -0.00026 0.00130 D88 -3.12285 -0.00000 -0.00001 -0.00001 -0.00002 -3.12287 D89 3.13785 -0.00000 0.00007 -0.00028 -0.00021 3.13764 D90 0.01344 -0.00000 -0.00021 0.00024 0.00003 0.01348 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.019915 0.001800 NO RMS Displacement 0.004636 0.001200 NO Predicted change in Energy=-1.050379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.021701 -0.017673 -0.137523 2 6 0 0.056421 -0.118146 1.691050 3 6 0 1.301569 -0.021052 2.335370 4 6 0 1.395806 -0.172080 3.717206 5 6 0 0.247870 -0.424700 4.473213 6 6 0 -0.991682 -0.529083 3.842138 7 6 0 -1.088022 -0.378880 2.456964 8 1 0 -2.056257 -0.466269 1.974157 9 1 0 -1.886070 -0.729659 4.425954 10 1 0 0.321732 -0.542076 5.551155 11 1 0 2.363783 -0.094241 4.204853 12 1 0 2.198470 0.170048 1.752363 13 6 0 -1.741298 0.109637 -0.623816 14 6 0 -2.553872 1.217291 -0.339381 15 6 0 -3.885363 1.236240 -0.753706 16 6 0 -4.414485 0.151881 -1.458833 17 6 0 -3.609201 -0.949620 -1.751858 18 6 0 -2.276281 -0.971708 -1.337523 19 1 0 -1.633030 -1.815404 -1.569090 20 1 0 -4.016644 -1.790834 -2.306247 21 1 0 -5.451606 0.170105 -1.783455 22 1 0 -4.508446 2.098553 -0.531705 23 1 0 -2.148975 2.071639 0.195995 24 6 0 0.787103 1.596571 -0.541647 25 6 0 0.655344 2.742186 0.256985 26 6 0 1.241038 3.945728 -0.138049 27 6 0 1.967820 4.012004 -1.328748 28 6 0 2.113549 2.872001 -2.121964 29 6 0 1.526794 1.668240 -1.730909 30 1 0 1.647271 0.770524 -2.330151 31 1 0 2.688433 2.919043 -3.042997 32 1 0 2.426312 4.949172 -1.633348 33 1 0 1.137330 4.828370 0.487535 34 1 0 0.113769 2.693330 1.198002 35 8 0 0.704966 -1.160189 -0.837822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831660 0.000000 3 C 2.784470 1.405336 0.000000 4 C 4.095234 2.429438 1.393256 0.000000 5 C 4.634189 2.805541 2.417351 1.397540 0.000000 6 C 4.138379 2.427874 2.790600 2.417263 1.394863 7 C 2.844875 1.401556 2.419292 2.792916 2.419084 8 H 2.996387 2.159803 3.406419 3.878338 3.399413 9 H 4.997182 3.409827 3.877333 3.403517 2.156139 10 H 5.720670 3.892367 3.401885 2.157290 1.086826 11 H 4.934312 3.412286 2.151423 1.086664 2.158311 12 H 2.888812 2.162219 1.086669 2.149868 3.400234 13 C 1.833263 2.939776 4.246516 5.363325 5.497455 14 C 2.863469 3.566464 4.853062 5.829769 5.805769 15 C 4.149353 4.832065 6.166639 7.061385 6.867533 16 C 4.631885 5.475736 6.862883 7.788184 7.566979 17 C 4.081427 5.097229 6.456263 7.454215 7.341937 18 C 2.762409 3.916928 5.214873 6.298723 6.358869 19 H 2.831847 4.045175 5.203497 6.310252 6.479295 20 H 4.914844 5.946943 7.277370 8.258145 8.124868 21 H 5.718517 6.518714 7.912435 8.789846 8.484321 22 H 5.015578 5.540073 6.816826 7.620316 7.351092 23 H 3.031219 3.448785 4.567552 5.477104 5.501923 24 C 1.831650 2.908450 3.340449 4.651502 5.433702 25 C 2.859015 3.255265 3.517496 4.584143 5.288836 26 C 4.146725 4.611288 4.675126 5.642985 6.430455 27 C 4.630842 5.461754 5.489553 6.579925 7.503687 28 C 4.082163 5.264202 5.375583 6.624009 7.605613 29 C 2.765229 4.130735 4.408974 5.752033 6.671369 30 H 2.841012 4.414815 4.744806 6.125542 7.047882 31 H 4.917066 6.209927 6.284455 7.544950 8.580814 32 H 5.717447 6.507358 6.459016 7.477807 8.421056 33 H 5.011932 5.204309 5.192145 5.958363 6.653684 34 H 3.023515 2.854957 3.173695 4.024995 4.524058 35 O 1.504199 2.810989 3.423845 4.711889 5.381168 6 7 8 9 10 6 C 0.000000 7 C 1.396621 0.000000 8 H 2.150957 1.085457 0.000000 9 H 1.086739 2.153334 2.471770 0.000000 10 H 2.155450 3.404124 4.295985 2.485087 0.000000 11 H 3.402910 3.879574 4.964994 4.302778 2.486575 12 H 3.877244 3.405704 4.307760 4.963974 4.296520 13 C 4.573252 3.186945 2.679614 5.121089 6.543018 14 C 4.793262 3.537799 2.904213 5.190856 6.786964 15 C 5.710651 4.554352 3.699378 5.889890 7.785456 16 C 6.346620 5.165320 4.210555 6.465347 8.488419 17 C 6.190399 4.939257 4.065519 6.417391 8.303753 18 C 5.354904 4.020141 3.357247 5.781740 7.374831 19 H 5.598869 4.309262 3.814955 6.097821 7.492686 20 H 6.967427 5.767028 4.890751 7.140585 9.061990 21 H 7.212979 6.109287 5.104215 7.216603 9.361363 22 H 6.196983 5.173888 4.344063 6.281243 8.203946 23 H 4.625736 3.498949 3.100231 5.080250 6.450863 24 C 5.186526 4.050946 4.320795 6.101988 6.473995 25 C 5.125156 4.197653 4.538243 5.991060 6.239063 26 C 6.391467 5.555253 5.899091 7.243491 7.304282 27 C 7.491207 6.553598 6.867118 8.393594 8.413222 28 C 7.535274 6.464122 6.731236 8.476092 8.587391 29 C 6.498446 5.344739 5.578700 7.436701 7.704941 30 H 6.837412 5.632000 5.811440 7.770457 8.099071 31 H 8.534512 7.442276 7.690530 9.488115 9.562429 32 H 8.466103 7.580853 7.901552 9.357398 9.284403 33 H 6.669959 5.995523 6.359422 7.452770 7.426112 34 H 4.312473 3.530972 3.910818 5.112327 5.427803 35 O 5.017862 3.831562 4.001638 5.882700 6.430238 11 12 13 14 15 11 H 0.000000 12 H 2.472223 0.000000 13 C 6.341080 4.601266 0.000000 14 C 6.823013 5.296873 1.402882 0.000000 15 C 8.087602 6.665596 2.425515 1.394594 0.000000 16 C 8.836449 7.351414 2.800887 2.418710 1.397502 17 C 8.478833 6.874756 2.425607 2.793621 2.418793 18 C 7.281351 5.556474 1.401746 2.421789 2.793747 19 H 7.230168 5.445591 2.147335 3.399614 3.879483 20 H 9.272685 7.677566 3.408748 3.880346 3.404526 21 H 9.849366 8.427673 3.887776 3.402765 2.156419 22 H 8.629650 7.342944 3.409015 2.152666 1.086784 23 H 6.413030 4.993857 2.165120 1.086499 2.148224 24 C 5.279585 3.047852 2.934371 3.368513 4.691135 25 C 5.152645 3.351610 3.667427 3.602780 4.889519 26 C 6.036778 4.329675 4.883225 4.678273 5.830981 27 C 6.902085 4.930220 5.429820 5.406936 6.503483 28 C 6.992126 4.724211 4.973424 5.263125 6.366694 29 C 6.248212 3.850832 3.786201 4.334921 5.516611 30 H 6.630798 4.163089 3.851071 4.670371 5.771664 31 H 7.855992 5.549100 5.776479 6.138995 7.161527 32 H 7.715213 5.861311 6.466005 6.356376 7.375424 33 H 6.289256 4.942244 5.638088 5.229594 6.298533 34 H 4.676993 3.319675 3.665483 3.414461 4.682449 35 O 5.414471 3.272483 2.764501 4.064589 5.178906 16 17 18 19 20 16 C 0.000000 17 C 1.395582 0.000000 18 C 2.418488 1.396007 0.000000 19 H 3.408644 2.165234 1.085918 0.000000 20 H 2.156508 1.086737 2.153661 2.495119 0.000000 21 H 1.086890 2.156209 3.403715 4.309259 2.485499 22 H 2.158224 3.404229 3.880517 4.966211 4.303278 23 H 3.399481 3.880000 3.410257 4.300097 4.966700 24 C 5.475845 5.222566 4.076003 4.307466 6.137126 25 C 5.946166 5.987590 4.992985 5.416903 6.996135 26 C 6.937052 7.077685 6.163720 6.595361 8.077898 27 C 7.459979 7.476624 6.545980 6.854384 8.392988 28 C 7.103100 6.891418 5.887280 6.026135 7.704237 29 C 6.137766 5.764727 4.646231 4.706002 6.559414 30 H 6.155225 5.560919 4.406239 4.245776 6.216193 31 H 7.785770 7.502919 6.534139 6.577419 8.227016 32 H 8.357091 8.440214 7.566949 7.889353 9.348378 33 H 7.515355 7.805742 6.973126 7.486277 8.842088 34 H 5.832909 5.986089 5.057048 5.571067 7.031913 35 O 5.321275 4.414956 3.028706 2.535801 4.984735 21 22 23 24 25 21 H 0.000000 22 H 2.485024 0.000000 23 H 4.294348 2.469287 0.000000 24 C 6.519078 5.319298 3.064369 0.000000 25 C 6.933530 5.263176 2.884018 1.402714 0.000000 26 C 7.858382 6.051742 3.887927 2.426414 1.395564 27 C 8.367486 6.799897 4.799777 2.801417 2.418590 28 C 8.040299 6.854048 4.917583 2.425610 2.793315 29 C 7.137593 6.168256 4.169768 1.402363 2.421674 30 H 7.145168 6.549116 4.741919 2.149649 3.400682 31 H 8.683510 7.666476 5.882999 3.408921 3.880026 32 H 9.215401 7.578293 5.706132 3.888284 3.403009 33 H 8.382774 6.353387 4.299344 3.409751 2.153515 34 H 6.799202 4.970968 2.551573 2.163940 1.086832 35 O 6.369245 6.155711 4.433787 2.773841 4.053344 26 27 28 29 30 26 C 0.000000 27 C 1.396556 0.000000 28 C 2.418695 1.396437 0.000000 29 C 2.793888 2.418567 1.395079 0.000000 30 H 3.879724 3.407749 2.162629 1.086048 0.000000 31 H 3.404080 2.156965 1.086741 2.153018 2.491646 32 H 2.155851 1.086867 2.156666 3.403405 4.307382 33 H 1.086816 2.157557 3.404390 3.880670 4.966438 34 H 2.150410 3.400128 3.879847 3.409687 4.300775 35 O 5.181451 5.346717 4.460009 3.077827 2.615843 31 32 33 34 35 31 H 0.000000 32 H 2.485406 0.000000 33 H 4.303035 2.484796 0.000000 34 H 4.966479 4.295721 2.472011 0.000000 35 O 5.043517 6.396889 6.148687 4.398147 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.017716 0.020545 0.918256 2 6 0 -0.564390 -1.591208 0.271431 3 6 0 -1.895614 -1.963737 0.524475 4 6 0 -2.367666 -3.212747 0.126601 5 6 0 -1.515409 -4.107018 -0.526893 6 6 0 -0.190688 -3.748936 -0.776962 7 6 0 0.284577 -2.497708 -0.378086 8 1 0 1.318204 -2.229645 -0.572956 9 1 0 0.476369 -4.443134 -1.281071 10 1 0 -1.884111 -5.081087 -0.837443 11 1 0 -3.399155 -3.489821 0.326848 12 1 0 -2.561685 -1.274776 1.036852 13 6 0 1.669318 0.317853 0.180238 14 6 0 1.885728 0.551828 -1.185961 15 6 0 3.176282 0.777469 -1.663925 16 6 0 4.259819 0.775725 -0.781339 17 6 0 4.050310 0.551461 0.580080 18 6 0 2.759645 0.324369 1.061170 19 1 0 2.578344 0.161437 2.119376 20 1 0 4.890604 0.556730 1.269192 21 1 0 5.264404 0.954860 -1.155571 22 1 0 3.336261 0.960123 -2.723238 23 1 0 1.049003 0.569222 -1.878831 24 6 0 -1.108120 1.264615 0.183596 25 6 0 -1.666177 1.148719 -1.098101 26 6 0 -2.488560 2.158017 -1.600697 27 6 0 -2.765031 3.285880 -0.824902 28 6 0 -2.222971 3.401443 0.456835 29 6 0 -1.398301 2.395326 0.960714 30 1 0 -0.984614 2.465200 1.962453 31 1 0 -2.446398 4.273048 1.066253 32 1 0 -3.408488 4.069479 -1.216330 33 1 0 -2.919903 2.059706 -2.593394 34 1 0 -1.477642 0.262559 -1.698416 35 8 0 0.060819 0.111229 2.419099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3304200 0.3187964 0.2038077 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5938942956 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.84D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000210 -0.000175 -0.003849 Ang= -0.44 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1111.55038956 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0080 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 -0.000001681 0.000108978 -0.000097724 2 6 -0.000038341 0.000022054 0.000032655 3 6 -0.000014325 0.000023735 -0.000010131 4 6 -0.000013338 -0.000011864 0.000019288 5 6 0.000020379 0.000014075 -0.000009167 6 6 0.000004181 0.000006066 -0.000023317 7 6 -0.000028246 -0.000034574 0.000002230 8 1 -0.000005137 0.000011275 -0.000023302 9 1 0.000001880 -0.000004754 -0.000000297 10 1 -0.000005463 -0.000003641 -0.000002232 11 1 0.000001575 -0.000000016 -0.000005523 12 1 0.000000011 0.000010597 0.000005246 13 6 0.000019696 -0.000067483 0.000110725 14 6 -0.000022498 -0.000007406 0.000003892 15 6 -0.000010535 -0.000022226 -0.000011140 16 6 0.000004052 0.000017469 0.000005738 17 6 0.000005638 0.000016257 -0.000003517 18 6 0.000018485 -0.000019747 -0.000003041 19 1 -0.000015012 0.000002695 0.000001282 20 1 0.000004168 -0.000002087 0.000001203 21 1 0.000001341 -0.000003187 0.000006571 22 1 0.000002449 0.000002955 -0.000001553 23 1 0.000031559 0.000010265 0.000022169 24 6 0.000093629 -0.000116552 -0.000139624 25 6 0.000004951 0.000053812 0.000049946 26 6 -0.000026826 -0.000031949 0.000037243 27 6 0.000006718 -0.000021106 -0.000033710 28 6 0.000007152 0.000047676 0.000004710 29 6 -0.000040735 0.000000274 0.000069362 30 1 0.000002310 0.000006242 -0.000005695 31 1 -0.000004574 -0.000004881 0.000001001 32 1 0.000002238 -0.000001048 0.000003434 33 1 0.000002968 0.000004136 -0.000006033 34 1 -0.000003429 -0.000008538 -0.000003696 35 8 -0.000005238 0.000002496 0.000003008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139624 RMS 0.000032843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213821 RMS 0.000030897 Search for a local minimum. Step number 16 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -1.12D-06 DEPred=-1.05D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 2.5663D+00 4.9796D-02 Trust test= 1.06D+00 RLast= 1.66D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00432 0.00694 0.01367 0.01401 Eigenvalues --- 0.01537 0.01748 0.01753 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01768 0.01774 0.01777 Eigenvalues --- 0.01809 0.01848 0.01874 0.02120 0.02379 Eigenvalues --- 0.07616 0.08554 0.09167 0.15622 0.15710 Eigenvalues --- 0.15898 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16017 Eigenvalues --- 0.16035 0.16056 0.16096 0.18132 0.19770 Eigenvalues --- 0.21674 0.21913 0.22005 0.22010 0.22017 Eigenvalues --- 0.22076 0.22154 0.22583 0.23447 0.23579 Eigenvalues --- 0.23733 0.24129 0.24513 0.25641 0.30638 Eigenvalues --- 0.34808 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34822 Eigenvalues --- 0.34827 0.34832 0.34850 0.35019 0.36104 Eigenvalues --- 0.38267 0.38287 0.38432 0.38527 0.38722 Eigenvalues --- 0.39841 0.41494 0.41657 0.41774 0.41788 Eigenvalues --- 0.41789 0.41793 0.41808 0.41841 0.41978 Eigenvalues --- 0.42223 0.43672 0.50368 0.69379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.13179058D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15485 0.13176 -0.24463 -0.06648 0.02450 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00324933 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46134 -0.00002 -0.00006 0.00014 0.00008 3.46141 R2 3.46436 -0.00008 0.00037 -0.00036 0.00001 3.46437 R3 3.46132 -0.00004 -0.00003 -0.00015 -0.00018 3.46114 R4 2.84252 -0.00001 0.00017 -0.00007 0.00010 2.84262 R5 2.65570 -0.00002 -0.00016 0.00000 -0.00016 2.65554 R6 2.64856 -0.00001 0.00011 -0.00001 0.00010 2.64866 R7 2.63287 0.00000 0.00001 0.00002 0.00003 2.63290 R8 2.05351 -0.00000 -0.00001 -0.00000 -0.00001 2.05349 R9 2.64097 -0.00001 -0.00010 -0.00001 -0.00011 2.64086 R10 2.05350 -0.00000 -0.00001 0.00000 -0.00000 2.05349 R11 2.63591 0.00001 -0.00002 0.00003 0.00001 2.63592 R12 2.05380 -0.00000 -0.00001 -0.00000 -0.00001 2.05380 R13 2.63923 -0.00002 -0.00007 -0.00003 -0.00010 2.63914 R14 2.05364 -0.00000 -0.00001 0.00000 -0.00001 2.05363 R15 2.05122 0.00001 -0.00008 0.00007 -0.00001 2.05121 R16 2.65106 -0.00001 0.00010 -0.00001 0.00009 2.65115 R17 2.64892 -0.00000 -0.00014 -0.00001 -0.00015 2.64877 R18 2.63540 -0.00000 -0.00006 -0.00000 -0.00006 2.63534 R19 2.05319 0.00003 -0.00013 0.00014 0.00001 2.05319 R20 2.64090 -0.00002 -0.00002 -0.00000 -0.00002 2.64087 R21 2.05372 0.00000 -0.00001 0.00000 -0.00001 2.05372 R22 2.63727 0.00001 -0.00011 0.00004 -0.00008 2.63719 R23 2.05392 -0.00000 0.00000 -0.00001 -0.00000 2.05392 R24 2.63807 -0.00000 -0.00000 0.00001 0.00001 2.63808 R25 2.05364 -0.00000 -0.00001 0.00000 -0.00001 2.05363 R26 2.05209 -0.00001 -0.00001 -0.00001 -0.00002 2.05207 R27 2.65075 0.00005 -0.00019 0.00017 -0.00001 2.65073 R28 2.65008 -0.00006 0.00015 -0.00018 -0.00002 2.65006 R29 2.63723 -0.00003 0.00014 -0.00011 0.00003 2.63726 R30 2.05381 -0.00000 -0.00001 -0.00002 -0.00002 2.05379 R31 2.63911 0.00002 -0.00020 0.00010 -0.00010 2.63900 R32 2.05378 -0.00000 -0.00001 0.00000 -0.00001 2.05378 R33 2.63888 -0.00003 0.00010 -0.00008 0.00002 2.63890 R34 2.05388 -0.00000 -0.00001 0.00000 -0.00001 2.05387 R35 2.63632 0.00002 -0.00018 0.00008 -0.00010 2.63621 R36 2.05364 -0.00000 -0.00000 -0.00000 -0.00001 2.05363 R37 2.05233 -0.00000 -0.00005 0.00003 -0.00001 2.05232 A1 1.86174 -0.00021 0.00046 -0.00107 -0.00061 1.86113 A2 1.83453 0.00003 0.00005 0.00004 0.00009 1.83461 A3 1.99819 0.00007 -0.00042 0.00041 -0.00001 1.99818 A4 1.85681 0.00013 -0.00035 0.00065 0.00030 1.85711 A5 1.94559 0.00004 -0.00019 0.00019 -0.00000 1.94559 A6 1.95720 -0.00006 0.00046 -0.00023 0.00023 1.95743 A7 2.06090 0.00007 0.00069 0.00000 0.00070 2.06159 A8 2.14157 -0.00010 -0.00065 -0.00006 -0.00071 2.14085 A9 2.07805 0.00003 -0.00001 0.00004 0.00003 2.07808 A10 2.10269 -0.00002 -0.00003 0.00000 -0.00003 2.10266 A11 2.09146 0.00001 0.00001 0.00002 0.00003 2.09149 A12 2.08903 0.00000 0.00002 -0.00002 -0.00000 2.08903 A13 2.09504 -0.00000 0.00005 -0.00003 0.00002 2.09506 A14 2.09158 -0.00000 -0.00001 -0.00002 -0.00003 2.09156 A15 2.09656 0.00001 -0.00004 0.00005 0.00001 2.09657 A16 2.09292 0.00001 0.00001 0.00000 0.00001 2.09293 A17 2.09466 0.00000 -0.00006 0.00005 -0.00001 2.09465 A18 2.09560 -0.00001 0.00004 -0.00005 -0.00000 2.09559 A19 2.09667 0.00000 -0.00005 0.00004 -0.00001 2.09666 A20 2.09685 -0.00000 -0.00003 -0.00002 -0.00005 2.09680 A21 2.08966 0.00000 0.00008 -0.00002 0.00006 2.08971 A22 2.10096 -0.00002 0.00002 -0.00005 -0.00003 2.10094 A23 2.09472 -0.00001 -0.00005 -0.00003 -0.00008 2.09463 A24 2.08751 0.00003 0.00003 0.00008 0.00011 2.08762 A25 2.16285 -0.00007 -0.00033 -0.00018 -0.00051 2.16234 A26 2.03590 0.00005 0.00031 0.00012 0.00043 2.03632 A27 2.08433 0.00001 0.00002 0.00006 0.00008 2.08441 A28 2.09844 0.00000 -0.00005 -0.00000 -0.00005 2.09839 A29 2.10007 -0.00003 -0.00001 -0.00011 -0.00012 2.09995 A30 2.08462 0.00003 0.00006 0.00011 0.00017 2.08479 A31 2.09537 -0.00001 -0.00001 -0.00002 -0.00003 2.09534 A32 2.09149 -0.00000 0.00014 -0.00002 0.00011 2.09160 A33 2.09631 0.00001 -0.00013 0.00004 -0.00008 2.09623 A34 2.09427 0.00000 0.00005 -0.00000 0.00004 2.09431 A35 2.09321 -0.00000 -0.00003 0.00001 -0.00003 2.09318 A36 2.09569 -0.00000 -0.00001 -0.00000 -0.00002 2.09568 A37 2.09569 0.00001 -0.00002 0.00004 0.00002 2.09571 A38 2.09639 -0.00000 -0.00001 0.00001 0.00000 2.09640 A39 2.09110 -0.00001 0.00003 -0.00005 -0.00002 2.09108 A40 2.09823 -0.00002 0.00001 -0.00008 -0.00007 2.09817 A41 2.07357 0.00002 -0.00004 0.00011 0.00008 2.07364 A42 2.11133 0.00000 0.00002 -0.00003 -0.00001 2.11131 A43 2.15905 -0.00009 0.00005 -0.00034 -0.00029 2.15875 A44 2.04043 0.00009 -0.00010 0.00036 0.00026 2.04069 A45 2.08362 0.00001 0.00005 -0.00001 0.00004 2.08365 A46 2.09874 -0.00000 -0.00001 -0.00000 -0.00001 2.09873 A47 2.09792 -0.00001 0.00000 -0.00003 -0.00003 2.09789 A48 2.08631 0.00001 0.00000 0.00004 0.00004 2.08635 A49 2.09517 -0.00001 -0.00004 -0.00001 -0.00005 2.09512 A50 2.09140 0.00001 -0.00005 0.00007 0.00002 2.09142 A51 2.09657 -0.00001 0.00009 -0.00006 0.00003 2.09660 A52 2.09424 0.00000 0.00004 -0.00000 0.00004 2.09428 A53 2.09370 -0.00000 0.00005 -0.00001 0.00004 2.09374 A54 2.09521 -0.00000 -0.00009 0.00001 -0.00007 2.09514 A55 2.09589 0.00000 0.00003 0.00000 0.00003 2.09592 A56 2.09588 0.00001 -0.00016 0.00007 -0.00009 2.09578 A57 2.09141 -0.00001 0.00014 -0.00007 0.00007 2.09147 A58 2.09862 -0.00000 -0.00007 0.00002 -0.00005 2.09858 A59 2.07623 0.00001 -0.00005 0.00005 0.00001 2.07624 A60 2.10820 -0.00001 0.00012 -0.00008 0.00004 2.10825 D1 -2.97747 -0.00002 0.00348 -0.00007 0.00341 -2.97406 D2 0.24341 -0.00003 0.00302 0.00019 0.00322 0.24662 D3 -1.01048 0.00005 0.00331 0.00022 0.00353 -1.00695 D4 2.21040 0.00004 0.00284 0.00049 0.00334 2.21374 D5 1.14500 0.00004 0.00366 0.00021 0.00387 1.14887 D6 -1.91731 0.00003 0.00320 0.00048 0.00368 -1.91363 D7 1.17265 0.00000 0.00288 -0.00045 0.00242 1.17507 D8 -1.98496 0.00000 0.00262 -0.00028 0.00233 -1.98263 D9 -0.77899 0.00000 0.00278 -0.00032 0.00246 -0.77653 D10 2.34659 0.00001 0.00251 -0.00015 0.00237 2.34896 D11 -2.91762 -0.00003 0.00255 -0.00057 0.00198 -2.91564 D12 0.20796 -0.00003 0.00229 -0.00040 0.00189 0.20985 D13 -0.59203 0.00009 0.00106 0.00076 0.00182 -0.59021 D14 2.56442 0.00009 0.00115 0.00051 0.00166 2.56608 D15 1.37844 -0.00008 0.00145 -0.00016 0.00130 1.37974 D16 -1.74830 -0.00008 0.00155 -0.00041 0.00114 -1.74716 D17 -2.77346 0.00002 0.00126 0.00037 0.00163 -2.77183 D18 0.38299 0.00001 0.00136 0.00012 0.00148 0.38446 D19 -3.07341 0.00001 -0.00013 0.00017 0.00004 -3.07337 D20 0.06480 0.00001 -0.00020 0.00019 -0.00000 0.06480 D21 -0.00814 0.00000 0.00029 -0.00010 0.00019 -0.00795 D22 3.13007 0.00000 0.00022 -0.00007 0.00015 3.13022 D23 3.07045 0.00000 0.00012 -0.00013 -0.00000 3.07044 D24 -0.07001 -0.00000 0.00018 -0.00010 0.00008 -0.06993 D25 0.00888 -0.00000 -0.00037 0.00015 -0.00023 0.00866 D26 -3.13157 -0.00001 -0.00031 0.00017 -0.00014 -3.13171 D27 0.00221 -0.00000 -0.00011 -0.00001 -0.00012 0.00209 D28 -3.14077 -0.00000 -0.00006 -0.00001 -0.00007 -3.14084 D29 -3.13601 -0.00000 -0.00004 -0.00004 -0.00008 -3.13609 D30 0.00420 -0.00000 0.00001 -0.00004 -0.00003 0.00417 D31 0.00308 0.00000 0.00002 0.00007 0.00010 0.00318 D32 -3.14119 -0.00000 0.00014 -0.00002 0.00012 -3.14106 D33 -3.13712 -0.00000 -0.00003 0.00007 0.00004 -3.13708 D34 0.00180 -0.00000 0.00008 -0.00002 0.00007 0.00186 D35 -0.00233 -0.00000 -0.00011 -0.00002 -0.00013 -0.00247 D36 3.13703 -0.00000 0.00018 -0.00014 0.00004 3.13707 D37 -3.14125 0.00000 -0.00023 0.00007 -0.00016 -3.14141 D38 -0.00188 0.00000 0.00007 -0.00005 0.00001 -0.00187 D39 -0.00372 0.00000 0.00029 -0.00009 0.00020 -0.00351 D40 3.13675 0.00000 0.00023 -0.00011 0.00012 3.13686 D41 3.14010 0.00000 -0.00000 0.00003 0.00003 3.14013 D42 -0.00263 0.00001 -0.00006 0.00001 -0.00006 -0.00268 D43 3.13467 -0.00000 -0.00038 0.00029 -0.00009 3.13458 D44 0.00434 -0.00000 -0.00052 0.00033 -0.00019 0.00414 D45 0.00951 -0.00000 -0.00011 0.00011 -0.00000 0.00950 D46 -3.12083 -0.00000 -0.00025 0.00015 -0.00010 -3.12093 D47 -3.13505 0.00000 0.00037 -0.00027 0.00009 -3.13496 D48 -0.00542 0.00000 -0.00012 -0.00002 -0.00013 -0.00555 D49 -0.00871 0.00000 0.00012 -0.00011 0.00000 -0.00871 D50 3.12092 0.00000 -0.00037 0.00014 -0.00023 3.12070 D51 -0.00375 0.00000 0.00003 -0.00002 0.00001 -0.00374 D52 -3.13934 0.00000 0.00005 -0.00002 0.00002 -3.13932 D53 3.12668 0.00000 0.00017 -0.00007 0.00011 3.12679 D54 -0.00891 0.00000 0.00018 -0.00006 0.00012 -0.00879 D55 -0.00288 0.00000 0.00004 -0.00006 -0.00002 -0.00290 D56 -3.13829 -0.00000 0.00006 -0.00010 -0.00004 -3.13833 D57 3.13269 -0.00000 0.00003 -0.00006 -0.00003 3.13267 D58 -0.00271 -0.00000 0.00005 -0.00011 -0.00005 -0.00277 D59 0.00368 0.00000 -0.00004 0.00005 0.00001 0.00369 D60 -3.13396 -0.00000 0.00004 0.00001 0.00005 -3.13391 D61 3.13907 0.00000 -0.00006 0.00010 0.00004 3.13912 D62 0.00144 0.00000 0.00002 0.00005 0.00008 0.00152 D63 0.00216 -0.00000 -0.00004 0.00003 -0.00001 0.00215 D64 -3.12721 -0.00000 0.00046 -0.00023 0.00023 -3.12699 D65 3.13980 -0.00000 -0.00012 0.00008 -0.00004 3.13976 D66 0.01043 0.00000 0.00037 -0.00018 0.00019 0.01063 D67 -3.11218 -0.00000 0.00021 -0.00032 -0.00011 -3.11229 D68 0.05164 -0.00000 0.00032 -0.00039 -0.00006 0.05157 D69 0.01422 0.00000 0.00011 -0.00006 0.00005 0.01427 D70 -3.10516 0.00000 0.00022 -0.00013 0.00010 -3.10506 D71 3.11552 0.00000 -0.00026 0.00029 0.00003 3.11556 D72 -0.04318 0.00000 -0.00015 0.00029 0.00014 -0.04304 D73 -0.01189 -0.00000 -0.00016 0.00005 -0.00011 -0.01200 D74 3.11259 0.00000 -0.00005 0.00005 -0.00000 3.11259 D75 -0.00596 0.00000 0.00000 0.00002 0.00003 -0.00593 D76 -3.13819 0.00000 -0.00003 -0.00001 -0.00003 -3.13823 D77 3.11356 0.00000 -0.00011 0.00008 -0.00002 3.11354 D78 -0.01867 0.00000 -0.00014 0.00005 -0.00008 -0.01875 D79 -0.00475 -0.00000 -0.00007 0.00003 -0.00004 -0.00479 D80 -3.13786 0.00000 -0.00010 0.00008 -0.00003 -3.13789 D81 3.12745 0.00000 -0.00004 0.00006 0.00002 3.12748 D82 -0.00566 0.00000 -0.00007 0.00011 0.00003 -0.00562 D83 0.00708 -0.00000 0.00001 -0.00004 -0.00003 0.00706 D84 -3.12924 -0.00000 0.00011 -0.00005 0.00006 -3.12918 D85 3.14019 -0.00000 0.00005 -0.00009 -0.00004 3.14015 D86 0.00386 -0.00000 0.00015 -0.00010 0.00005 0.00391 D87 0.00130 0.00000 0.00010 -0.00000 0.00010 0.00140 D88 -3.12287 -0.00000 -0.00001 -0.00000 -0.00001 -3.12287 D89 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D90 0.01348 -0.00000 -0.00011 0.00001 -0.00010 0.01338 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.013794 0.001800 NO RMS Displacement 0.003249 0.001200 NO Predicted change in Energy=-5.216256D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.022331 -0.017805 -0.138309 2 6 0 0.056662 -0.118415 1.690305 3 6 0 1.300691 -0.017212 2.335974 4 6 0 1.393900 -0.168270 3.717892 5 6 0 0.246035 -0.424863 4.472557 6 6 0 -0.992474 -0.533314 3.840112 7 6 0 -1.087816 -0.383054 2.454925 8 1 0 -2.055180 -0.473491 1.970948 9 1 0 -1.886794 -0.736958 4.422964 10 1 0 0.319107 -0.542141 5.550560 11 1 0 2.361078 -0.087290 4.206608 12 1 0 2.197584 0.177076 1.754020 13 6 0 -1.740872 0.109406 -0.623905 14 6 0 -2.552149 1.218497 -0.341144 15 6 0 -3.883870 1.237896 -0.754600 16 6 0 -4.414485 0.152599 -1.457136 17 6 0 -3.610507 -0.950253 -1.748457 18 6 0 -2.277318 -0.972835 -1.334996 19 1 0 -1.635029 -1.817547 -1.565477 20 1 0 -4.019141 -1.792176 -2.300882 21 1 0 -5.451815 0.171150 -1.781062 22 1 0 -4.506052 2.101219 -0.534018 23 1 0 -2.145921 2.073422 0.192307 24 6 0 0.787863 1.596305 -0.542288 25 6 0 0.657542 2.741160 0.257656 26 6 0 1.243202 3.944887 -0.136917 27 6 0 1.968440 4.012019 -1.328445 28 6 0 2.112738 2.872737 -2.122974 29 6 0 1.526114 1.668827 -1.732377 30 1 0 1.645481 0.771657 -2.332645 31 1 0 2.686521 2.920560 -3.044647 32 1 0 2.426915 4.949280 -1.632773 33 1 0 1.140603 4.826958 0.489646 34 1 0 0.117172 2.691517 1.199310 35 8 0 0.705293 -1.160599 -0.838565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831701 0.000000 3 C 2.785010 1.405254 0.000000 4 C 4.095623 2.429362 1.393271 0.000000 5 C 4.634202 2.805477 2.417327 1.397482 0.000000 6 C 4.138044 2.427858 2.790591 2.417225 1.394866 7 C 2.844415 1.401609 2.419288 2.792871 2.419038 8 H 2.995441 2.159796 3.406362 3.878289 3.399412 9 H 4.996713 3.409845 3.877321 3.403452 2.156112 10 H 5.720684 3.892299 3.401855 2.157227 1.086822 11 H 4.934862 3.412196 2.151419 1.086662 2.158262 12 H 2.889743 2.162157 1.086663 2.149876 3.400194 13 C 1.833268 2.939150 4.245942 5.362378 5.496105 14 C 2.863133 3.566513 4.851630 5.828396 5.805358 15 C 4.149097 4.831660 6.164951 7.059415 6.866153 16 C 4.631812 5.474577 6.861469 7.785962 7.564071 17 C 4.081611 5.095603 6.455464 7.452286 7.338254 18 C 2.762703 3.915347 5.214536 6.297368 6.355726 19 H 2.832442 4.043388 5.203939 6.309399 6.475788 20 H 4.915141 5.945016 7.276781 8.256132 8.120391 21 H 5.718445 6.517481 7.910866 8.787349 8.481065 22 H 5.015287 5.540104 6.814901 7.618317 7.350456 23 H 3.030487 3.449568 4.565654 5.475880 5.503038 24 C 1.831554 2.908504 3.339285 4.650822 5.433910 25 C 2.858701 3.254337 3.513071 4.580419 5.287574 26 C 4.146499 4.610536 4.670838 5.639178 6.429333 27 C 4.630685 5.461523 5.487127 6.578026 7.503615 28 C 4.082148 5.264555 5.375262 6.624210 7.606562 29 C 2.765347 4.131377 4.409651 5.753072 6.672582 30 H 2.841299 4.415960 4.747336 6.128275 7.049886 31 H 4.917184 6.210580 6.285071 7.546103 8.582319 32 H 5.717287 6.507109 6.456421 7.475697 8.420968 33 H 5.011645 5.203194 5.186574 5.952985 6.651726 34 H 3.023019 2.853148 3.167008 4.018914 4.521347 35 O 1.504252 2.811059 3.426299 4.713830 5.381472 6 7 8 9 10 6 C 0.000000 7 C 1.396571 0.000000 8 H 2.150975 1.085452 0.000000 9 H 1.086736 2.153320 2.471871 0.000000 10 H 2.155448 3.404070 4.295995 2.485041 0.000000 11 H 3.402876 3.879528 4.964943 4.302708 2.486512 12 H 3.877229 3.405711 4.307702 4.963956 4.296471 13 C 4.571721 3.185623 2.678026 5.119425 6.541563 14 C 4.794198 3.539384 2.907847 5.192612 6.786467 15 C 5.710406 4.554827 3.701563 5.890291 7.783868 16 C 6.343617 5.163127 4.208334 6.461897 8.485126 17 C 6.185470 4.934989 4.059597 6.411172 8.299643 18 C 5.350303 4.015751 3.350814 5.776006 7.371417 19 H 5.593078 4.303586 3.806484 6.090360 7.488878 20 H 6.961124 5.761597 4.883094 7.132355 9.056938 21 H 7.209687 6.106981 5.101987 7.212764 9.357617 22 H 6.198307 5.175880 4.348651 6.283902 8.203146 23 H 4.629470 3.503328 3.107824 5.085650 6.452008 24 C 5.187515 4.052076 4.322419 6.103412 6.474217 25 C 5.126278 4.199403 4.541830 5.993392 6.237743 26 C 6.392910 5.557191 5.902923 7.246314 7.303066 27 C 7.492733 6.555246 6.869885 8.396089 8.413167 28 C 7.536705 6.465360 6.732680 8.477939 8.588459 29 C 6.499642 5.345685 5.579410 7.438008 7.706258 30 H 6.838471 5.632504 5.810869 7.771173 8.101250 31 H 8.536050 7.443439 7.691522 9.489882 9.564127 32 H 8.467793 7.582637 7.904583 9.360199 9.284332 33 H 6.671444 5.997700 6.364122 7.456090 7.423943 34 H 4.313315 3.532924 3.915587 5.114906 5.425007 35 O 5.016563 3.829738 3.998211 5.880652 6.430594 11 12 13 14 15 11 H 0.000000 12 H 2.472207 0.000000 13 C 6.340232 4.601146 0.000000 14 C 6.821065 5.294737 1.402928 0.000000 15 C 8.085115 6.663528 2.425492 1.394562 0.000000 16 C 8.834240 7.350618 2.800776 2.418651 1.397490 17 C 8.477461 6.875474 2.425496 2.793587 2.418776 18 C 7.280678 5.557793 1.401667 2.421819 2.793778 19 H 7.230465 5.448533 2.147303 3.399656 3.879502 20 H 9.271529 7.679053 3.408633 3.880308 3.404500 21 H 9.846841 8.426752 3.887663 3.402699 2.156391 22 H 8.626736 7.340040 3.409050 2.152704 1.086782 23 H 6.410642 4.990102 2.165092 1.086503 2.148303 24 C 5.278401 3.045416 2.934626 3.367325 4.690269 25 C 5.147464 3.344453 3.668197 3.602663 4.889672 26 C 6.031112 4.322372 4.883930 4.677564 5.830627 27 C 6.898935 4.925534 5.430079 5.405021 6.501891 28 C 6.991927 4.722804 4.973280 5.260475 6.364312 29 C 6.249212 3.851125 3.785987 4.332500 5.514497 30 H 6.634132 4.166435 3.850423 4.667530 5.768997 31 H 7.857084 5.549142 5.776191 6.135928 7.158611 32 H 7.711662 5.856355 6.466269 6.354378 7.373707 33 H 6.281337 4.933281 5.638988 5.229496 6.298797 34 H 4.669124 3.310322 3.666571 3.415855 4.683922 35 O 5.417323 3.276859 2.764546 4.064290 5.178826 16 17 18 19 20 16 C 0.000000 17 C 1.395540 0.000000 18 C 2.418471 1.396013 0.000000 19 H 3.408605 2.165223 1.085908 0.000000 20 H 2.156468 1.086733 2.153649 2.495085 0.000000 21 H 1.086888 2.156159 3.403690 4.309204 2.485441 22 H 2.158160 3.404167 3.880545 4.966227 4.303187 23 H 3.399501 3.879974 3.410220 4.300053 4.966668 24 C 5.475916 5.223549 4.077279 4.309491 6.138545 25 C 5.946984 5.988929 4.994367 5.418626 6.997758 26 C 6.937857 7.079404 6.165505 6.597776 8.080154 27 C 7.460121 7.478315 6.547921 6.857478 8.395560 28 C 7.102615 6.892826 5.889136 6.029538 7.706686 29 C 6.137216 5.765823 4.647837 4.709086 6.561371 30 H 6.154099 5.561624 4.407597 4.249032 6.217893 31 H 7.784991 7.504390 6.536140 6.581292 8.229761 32 H 8.357257 8.442058 7.569010 7.892646 9.351215 33 H 7.516555 7.807582 6.974891 7.488466 8.844373 34 H 5.834272 5.987272 5.058040 5.571887 7.033060 35 O 5.321583 4.415685 3.029466 2.537142 4.985733 21 22 23 24 25 21 H 0.000000 22 H 2.484906 0.000000 23 H 4.294387 2.469522 0.000000 24 C 6.519141 5.317945 3.061757 0.000000 25 C 6.934376 5.262982 2.882629 1.402707 0.000000 26 C 7.859234 6.050680 3.885476 2.426416 1.395580 27 C 8.367635 6.797155 4.795707 2.801335 2.418522 28 C 8.039772 6.850431 4.912800 2.425518 2.793261 29 C 7.137009 6.165230 4.165567 1.402350 2.421683 30 H 7.143981 6.545545 4.737584 2.149635 3.400680 31 H 8.682650 7.662094 5.877755 3.408864 3.879967 32 H 9.215579 7.575271 5.701955 3.888198 3.402968 33 H 8.384071 6.353129 4.297861 3.409756 2.153537 34 H 6.800624 4.972633 2.552976 2.163904 1.086820 35 O 6.369602 6.155512 4.432946 2.774008 4.053111 26 27 28 29 30 26 C 0.000000 27 C 1.396501 0.000000 28 C 2.418681 1.396445 0.000000 29 C 2.793919 2.418545 1.395025 0.000000 30 H 3.879747 3.407735 2.162598 1.086040 0.000000 31 H 3.404013 2.156912 1.086736 2.153005 2.491685 32 H 2.155821 1.086864 2.156625 3.403342 4.307318 33 H 1.086811 2.157522 3.404381 3.880696 4.966457 34 H 2.150438 3.400068 3.879780 3.409663 4.300732 35 O 5.181472 5.347102 4.460764 3.078685 2.617221 31 32 33 34 35 31 H 0.000000 32 H 2.485254 0.000000 33 H 4.302958 2.484799 0.000000 34 H 4.966406 4.295707 2.472072 0.000000 35 O 5.044594 6.397294 6.148535 4.397456 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.017431 0.021265 0.918843 2 6 0 -0.546017 -1.597117 0.271931 3 6 0 -1.873819 -1.984006 0.520921 4 6 0 -2.330800 -3.238470 0.122558 5 6 0 -1.466709 -4.123769 -0.527479 6 6 0 -0.145188 -3.751369 -0.773551 7 6 0 0.314973 -2.494699 -0.374251 8 1 0 1.346170 -2.215308 -0.566035 9 1 0 0.531013 -4.438597 -1.275015 10 1 0 -1.823713 -5.102033 -0.838497 11 1 0 -3.359819 -3.526707 0.319720 12 1 0 -2.549098 -1.302014 1.030551 13 6 0 1.665393 0.336754 0.180223 14 6 0 1.877712 0.575550 -1.185831 15 6 0 3.165282 0.815372 -1.664842 16 6 0 4.249784 0.823081 -0.783495 17 6 0 4.044221 0.594091 0.577696 18 6 0 2.756540 0.352802 1.059888 19 1 0 2.578193 0.186214 2.118017 20 1 0 4.885226 0.606736 1.265837 21 1 0 5.252035 1.013224 -1.158546 22 1 0 3.322244 1.001717 -2.723961 23 1 0 1.039931 0.585521 -1.877576 24 6 0 -1.122761 1.252292 0.184592 25 6 0 -1.681098 1.128750 -1.096261 26 6 0 -2.515210 2.128339 -1.598978 27 6 0 -2.803070 3.253925 -0.824119 28 6 0 -2.260717 3.376931 0.456811 29 6 0 -1.424453 2.380576 0.960828 30 1 0 -1.010305 2.456148 1.961954 31 1 0 -2.493068 4.246735 1.065457 32 1 0 -3.455596 4.029977 -1.215562 33 1 0 -2.946664 2.024156 -2.591023 34 1 0 -1.483557 0.244005 -1.695744 35 8 0 0.060145 0.112131 2.419741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3304781 0.3188650 0.2038164 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.6543432795 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.84D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999984 -0.000030 -0.000119 -0.005710 Ang= -0.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1111.55038988 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0080 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 0.000032029 -0.000049117 -0.000076778 2 6 -0.000113921 0.000066939 0.000010294 3 6 0.000018924 -0.000003907 -0.000005149 4 6 0.000021865 -0.000002961 0.000008543 5 6 0.000007702 0.000004239 0.000013720 6 6 -0.000010247 0.000010683 -0.000005032 7 6 0.000007655 -0.000045772 -0.000014217 8 1 -0.000009558 0.000014746 -0.000013952 9 1 -0.000002302 -0.000005529 -0.000002133 10 1 -0.000006229 -0.000006957 0.000000786 11 1 0.000003402 0.000002218 -0.000003164 12 1 0.000003457 0.000014816 0.000005701 13 6 0.000045421 0.000056623 0.000119340 14 6 -0.000004861 -0.000045402 0.000005635 15 6 -0.000020748 -0.000009208 -0.000005975 16 6 -0.000022168 0.000022303 0.000002162 17 6 0.000012743 -0.000015982 -0.000007919 18 6 0.000015589 -0.000034885 -0.000034323 19 1 -0.000008984 -0.000005386 0.000001362 20 1 0.000001551 -0.000005348 -0.000000113 21 1 -0.000000110 -0.000002626 0.000002528 22 1 0.000008102 0.000008928 0.000004253 23 1 0.000018607 0.000013751 0.000013100 24 6 0.000069612 -0.000103160 -0.000100120 25 6 0.000010727 0.000078248 0.000041664 26 6 -0.000046784 -0.000038119 0.000058802 27 6 0.000025515 -0.000011402 -0.000061771 28 6 0.000031326 0.000072851 -0.000007089 29 6 -0.000063115 -0.000028268 0.000065081 30 1 0.000010889 0.000001350 -0.000010122 31 1 -0.000005908 -0.000011644 -0.000003943 32 1 0.000002296 0.000003111 0.000005459 33 1 0.000003911 0.000005662 -0.000003146 34 1 -0.000008577 -0.000002598 -0.000006371 35 8 -0.000027812 0.000051804 0.000002888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119340 RMS 0.000034309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158180 RMS 0.000023091 Search for a local minimum. Step number 17 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -3.16D-07 DEPred=-5.22D-07 R= 6.06D-01 Trust test= 6.06D-01 RLast= 1.10D-02 DXMaxT set to 1.53D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00214 0.00411 0.00780 0.01369 0.01401 Eigenvalues --- 0.01565 0.01746 0.01756 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01774 0.01782 Eigenvalues --- 0.01811 0.01852 0.01929 0.02137 0.02383 Eigenvalues --- 0.07741 0.08553 0.09055 0.15488 0.15682 Eigenvalues --- 0.15866 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16012 0.16020 Eigenvalues --- 0.16037 0.16086 0.16105 0.16759 0.19074 Eigenvalues --- 0.21084 0.21871 0.22002 0.22008 0.22017 Eigenvalues --- 0.22060 0.22093 0.22406 0.23395 0.23583 Eigenvalues --- 0.23719 0.23927 0.24614 0.25147 0.28225 Eigenvalues --- 0.34794 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34824 0.34831 0.34839 0.34992 0.35716 Eigenvalues --- 0.38266 0.38284 0.38424 0.38544 0.38655 Eigenvalues --- 0.39560 0.41254 0.41665 0.41775 0.41783 Eigenvalues --- 0.41789 0.41793 0.41801 0.41841 0.41993 Eigenvalues --- 0.42187 0.42424 0.51225 0.69591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.23185723D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07139 -0.03611 0.13954 -0.17482 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00209315 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46141 -0.00001 -0.00003 0.00012 0.00009 3.46150 R2 3.46437 -0.00007 0.00019 -0.00036 -0.00017 3.46421 R3 3.46114 -0.00001 -0.00002 -0.00011 -0.00013 3.46100 R4 2.84262 -0.00005 0.00009 -0.00010 -0.00001 2.84261 R5 2.65554 0.00003 -0.00008 0.00005 -0.00003 2.65551 R6 2.64866 -0.00002 0.00006 -0.00004 0.00002 2.64868 R7 2.63290 0.00001 0.00000 0.00002 0.00002 2.63292 R8 2.05349 0.00000 -0.00001 0.00000 -0.00000 2.05349 R9 2.64086 0.00002 -0.00006 0.00002 -0.00004 2.64082 R10 2.05349 0.00000 -0.00000 0.00000 0.00000 2.05349 R11 2.63592 0.00002 -0.00001 0.00003 0.00002 2.63594 R12 2.05380 0.00000 -0.00000 0.00000 -0.00000 2.05379 R13 2.63914 0.00000 -0.00004 -0.00002 -0.00005 2.63908 R14 2.05363 0.00000 -0.00000 0.00000 0.00000 2.05363 R15 2.05121 0.00001 -0.00004 0.00007 0.00002 2.05123 R16 2.65115 -0.00003 0.00005 -0.00005 -0.00000 2.65115 R17 2.64877 0.00004 -0.00007 0.00005 -0.00002 2.64874 R18 2.63534 0.00001 -0.00003 0.00001 -0.00002 2.63532 R19 2.05319 0.00002 -0.00007 0.00012 0.00006 2.05325 R20 2.64087 0.00001 -0.00001 -0.00000 -0.00001 2.64086 R21 2.05372 0.00000 -0.00000 0.00001 0.00000 2.05372 R22 2.63719 0.00003 -0.00006 0.00006 -0.00000 2.63719 R23 2.05392 -0.00000 0.00000 -0.00001 -0.00000 2.05392 R24 2.63808 0.00001 -0.00000 0.00001 0.00001 2.63809 R25 2.05363 0.00000 -0.00001 0.00001 0.00000 2.05363 R26 2.05207 -0.00000 -0.00001 -0.00000 -0.00001 2.05206 R27 2.65073 0.00007 -0.00009 0.00019 0.00010 2.65083 R28 2.65006 -0.00004 0.00007 -0.00018 -0.00010 2.64996 R29 2.63726 -0.00003 0.00007 -0.00012 -0.00005 2.63721 R30 2.05379 -0.00000 -0.00000 -0.00001 -0.00002 2.05377 R31 2.63900 0.00006 -0.00010 0.00013 0.00003 2.63903 R32 2.05378 0.00000 -0.00000 0.00000 -0.00000 2.05377 R33 2.63890 -0.00002 0.00005 -0.00009 -0.00004 2.63886 R34 2.05387 0.00000 -0.00000 0.00000 -0.00000 2.05387 R35 2.63621 0.00005 -0.00009 0.00011 0.00002 2.63623 R36 2.05363 0.00000 -0.00000 -0.00000 -0.00001 2.05363 R37 2.05232 0.00001 -0.00002 0.00004 0.00001 2.05233 A1 1.86113 -0.00016 0.00023 -0.00098 -0.00075 1.86038 A2 1.83461 0.00004 0.00002 0.00009 0.00010 1.83471 A3 1.99818 0.00007 -0.00021 0.00046 0.00025 1.99843 A4 1.85711 0.00008 -0.00017 0.00049 0.00033 1.85744 A5 1.94559 0.00003 -0.00010 0.00018 0.00008 1.94567 A6 1.95743 -0.00006 0.00024 -0.00026 -0.00003 1.95740 A7 2.06159 0.00003 0.00037 -0.00006 0.00031 2.06191 A8 2.14085 -0.00004 -0.00035 0.00000 -0.00035 2.14050 A9 2.07808 0.00001 -0.00001 0.00002 0.00001 2.07809 A10 2.10266 -0.00001 -0.00001 0.00002 0.00000 2.10266 A11 2.09149 0.00001 0.00000 0.00002 0.00003 2.09152 A12 2.08903 -0.00000 0.00001 -0.00004 -0.00003 2.08900 A13 2.09506 -0.00001 0.00003 -0.00004 -0.00001 2.09505 A14 2.09156 0.00000 -0.00001 -0.00001 -0.00002 2.09154 A15 2.09657 0.00001 -0.00002 0.00005 0.00003 2.09660 A16 2.09293 0.00000 0.00001 -0.00000 0.00000 2.09294 A17 2.09465 0.00001 -0.00003 0.00006 0.00003 2.09468 A18 2.09559 -0.00001 0.00002 -0.00005 -0.00003 2.09556 A19 2.09666 0.00000 -0.00002 0.00004 0.00002 2.09668 A20 2.09680 0.00000 -0.00002 -0.00001 -0.00002 2.09678 A21 2.08971 -0.00000 0.00004 -0.00004 0.00000 2.08972 A22 2.10094 -0.00000 0.00001 -0.00003 -0.00002 2.10092 A23 2.09463 -0.00001 -0.00003 -0.00002 -0.00005 2.09458 A24 2.08762 0.00001 0.00002 0.00005 0.00007 2.08768 A25 2.16234 0.00000 -0.00015 -0.00003 -0.00018 2.16216 A26 2.03632 -0.00000 0.00014 0.00001 0.00015 2.03648 A27 2.08441 0.00000 0.00001 0.00003 0.00003 2.08444 A28 2.09839 0.00001 -0.00002 0.00002 -0.00000 2.09839 A29 2.09995 -0.00002 -0.00000 -0.00009 -0.00009 2.09986 A30 2.08479 0.00001 0.00003 0.00006 0.00009 2.08488 A31 2.09534 0.00000 -0.00000 -0.00001 -0.00001 2.09533 A32 2.09160 -0.00001 0.00007 -0.00006 0.00000 2.09160 A33 2.09623 0.00001 -0.00007 0.00007 0.00001 2.09623 A34 2.09431 -0.00000 0.00002 -0.00002 0.00000 2.09431 A35 2.09318 0.00000 -0.00002 0.00002 0.00000 2.09318 A36 2.09568 0.00000 -0.00000 -0.00000 -0.00001 2.09567 A37 2.09571 0.00000 -0.00001 0.00003 0.00002 2.09573 A38 2.09640 0.00000 -0.00000 0.00001 0.00001 2.09640 A39 2.09108 -0.00000 0.00001 -0.00004 -0.00003 2.09104 A40 2.09817 -0.00001 0.00001 -0.00005 -0.00005 2.09812 A41 2.07364 0.00001 -0.00001 0.00010 0.00008 2.07372 A42 2.11131 -0.00000 0.00001 -0.00004 -0.00003 2.11128 A43 2.15875 -0.00003 0.00002 -0.00024 -0.00022 2.15853 A44 2.04069 0.00003 -0.00004 0.00027 0.00023 2.04092 A45 2.08365 -0.00000 0.00002 -0.00003 -0.00001 2.08365 A46 2.09873 -0.00000 -0.00000 0.00000 0.00000 2.09873 A47 2.09789 -0.00001 0.00000 -0.00003 -0.00003 2.09786 A48 2.08635 0.00001 0.00000 0.00003 0.00003 2.08638 A49 2.09512 0.00000 -0.00002 0.00001 -0.00001 2.09511 A50 2.09142 0.00001 -0.00002 0.00006 0.00004 2.09146 A51 2.09660 -0.00001 0.00004 -0.00007 -0.00002 2.09658 A52 2.09428 -0.00000 0.00002 -0.00002 0.00000 2.09428 A53 2.09374 -0.00000 0.00002 -0.00002 0.00000 2.09374 A54 2.09514 0.00001 -0.00005 0.00004 -0.00001 2.09513 A55 2.09592 -0.00000 0.00001 -0.00001 0.00001 2.09592 A56 2.09578 0.00002 -0.00008 0.00011 0.00002 2.09581 A57 2.09147 -0.00001 0.00007 -0.00010 -0.00003 2.09144 A58 2.09858 0.00001 -0.00004 0.00005 0.00001 2.09858 A59 2.07624 0.00001 -0.00002 0.00007 0.00005 2.07629 A60 2.10825 -0.00002 0.00006 -0.00012 -0.00006 2.10819 D1 -2.97406 -0.00002 0.00203 0.00023 0.00226 -2.97180 D2 0.24662 -0.00001 0.00182 0.00084 0.00266 0.24928 D3 -1.00695 0.00002 0.00195 0.00041 0.00236 -1.00459 D4 2.21374 0.00003 0.00174 0.00102 0.00276 2.21649 D5 1.14887 0.00002 0.00213 0.00043 0.00255 1.15142 D6 -1.91363 0.00003 0.00192 0.00103 0.00295 -1.91068 D7 1.17507 -0.00001 0.00158 -0.00122 0.00035 1.17542 D8 -1.98263 -0.00001 0.00147 -0.00102 0.00045 -1.98218 D9 -0.77653 -0.00002 0.00153 -0.00111 0.00042 -0.77611 D10 2.34896 -0.00001 0.00142 -0.00090 0.00052 2.34948 D11 -2.91564 -0.00002 0.00141 -0.00121 0.00019 -2.91544 D12 0.20985 -0.00001 0.00130 -0.00101 0.00029 0.21014 D13 -0.59021 0.00007 0.00055 0.00050 0.00105 -0.58916 D14 2.56608 0.00007 0.00059 0.00041 0.00100 2.56708 D15 1.37974 -0.00006 0.00074 -0.00036 0.00038 1.38012 D16 -1.74716 -0.00006 0.00078 -0.00045 0.00033 -1.74683 D17 -2.77183 -0.00001 0.00065 0.00003 0.00068 -2.77114 D18 0.38446 -0.00001 0.00069 -0.00006 0.00064 0.38510 D19 -3.07337 0.00001 -0.00003 0.00043 0.00040 -3.07297 D20 0.06480 0.00001 -0.00006 0.00056 0.00050 0.06530 D21 -0.00795 0.00000 0.00015 -0.00015 -0.00000 -0.00795 D22 3.13022 0.00000 0.00012 -0.00002 0.00010 3.13031 D23 3.07044 -0.00001 0.00002 -0.00041 -0.00039 3.07005 D24 -0.06993 -0.00001 0.00008 -0.00049 -0.00042 -0.07035 D25 0.00866 0.00000 -0.00020 0.00021 0.00000 0.00866 D26 -3.13171 -0.00000 -0.00015 0.00012 -0.00003 -3.13174 D27 0.00209 -0.00000 -0.00007 0.00007 0.00000 0.00209 D28 -3.14084 0.00000 -0.00003 0.00004 0.00001 -3.14083 D29 -3.13609 -0.00000 -0.00004 -0.00006 -0.00010 -3.13619 D30 0.00417 -0.00000 -0.00000 -0.00009 -0.00009 0.00408 D31 0.00318 -0.00000 0.00003 -0.00004 -0.00001 0.00317 D32 -3.14106 -0.00000 0.00007 -0.00006 0.00001 -3.14106 D33 -3.13708 -0.00000 -0.00000 -0.00000 -0.00001 -3.13709 D34 0.00186 -0.00000 0.00003 -0.00003 0.00000 0.00187 D35 -0.00247 0.00000 -0.00008 0.00009 0.00001 -0.00246 D36 3.13707 -0.00000 0.00007 -0.00009 -0.00001 3.13706 D37 -3.14141 0.00000 -0.00012 0.00012 -0.00001 -3.14142 D38 -0.00187 0.00000 0.00004 -0.00006 -0.00002 -0.00190 D39 -0.00351 -0.00000 0.00017 -0.00018 -0.00001 -0.00352 D40 3.13686 0.00000 0.00012 -0.00010 0.00002 3.13689 D41 3.14013 0.00000 0.00001 0.00000 0.00001 3.14014 D42 -0.00268 0.00001 -0.00004 0.00008 0.00004 -0.00264 D43 3.13458 0.00000 -0.00018 0.00035 0.00017 3.13474 D44 0.00414 0.00000 -0.00023 0.00039 0.00016 0.00431 D45 0.00950 -0.00000 -0.00007 0.00014 0.00007 0.00957 D46 -3.12093 -0.00000 -0.00012 0.00018 0.00007 -3.12086 D47 -3.13496 -0.00000 0.00020 -0.00040 -0.00020 -3.13515 D48 -0.00555 0.00000 -0.00008 -0.00001 -0.00009 -0.00564 D49 -0.00871 0.00000 0.00009 -0.00020 -0.00011 -0.00882 D50 3.12070 0.00000 -0.00018 0.00018 -0.00000 3.12069 D51 -0.00374 0.00000 0.00001 0.00000 0.00002 -0.00372 D52 -3.13932 0.00000 0.00004 -0.00004 -0.00000 -3.13932 D53 3.12679 0.00000 0.00006 -0.00004 0.00002 3.12681 D54 -0.00879 0.00000 0.00008 -0.00008 -0.00000 -0.00879 D55 -0.00290 -0.00000 0.00003 -0.00009 -0.00006 -0.00296 D56 -3.13833 -0.00000 0.00003 -0.00010 -0.00007 -3.13840 D57 3.13267 -0.00000 0.00001 -0.00004 -0.00004 3.13263 D58 -0.00277 -0.00000 0.00001 -0.00005 -0.00005 -0.00281 D59 0.00369 -0.00000 -0.00001 0.00003 0.00002 0.00371 D60 -3.13391 -0.00000 0.00001 0.00003 0.00004 -3.13387 D61 3.13912 0.00000 -0.00001 0.00004 0.00002 3.13914 D62 0.00152 -0.00000 0.00001 0.00003 0.00004 0.00156 D63 0.00215 -0.00000 -0.00005 0.00012 0.00007 0.00222 D64 -3.12699 -0.00000 0.00023 -0.00027 -0.00004 -3.12703 D65 3.13976 0.00000 -0.00007 0.00012 0.00005 3.13981 D66 0.01063 -0.00000 0.00021 -0.00027 -0.00006 0.01056 D67 -3.11229 -0.00000 0.00010 -0.00020 -0.00010 -3.11239 D68 0.05157 -0.00000 0.00017 -0.00034 -0.00018 0.05140 D69 0.01427 -0.00000 0.00006 -0.00010 -0.00005 0.01422 D70 -3.10506 -0.00001 0.00013 -0.00025 -0.00012 -3.10518 D71 3.11556 0.00000 -0.00014 0.00022 0.00008 3.11564 D72 -0.04304 -0.00000 -0.00006 0.00011 0.00005 -0.04299 D73 -0.01200 0.00000 -0.00011 0.00014 0.00004 -0.01196 D74 3.11259 -0.00000 -0.00002 0.00003 0.00001 3.11260 D75 -0.00593 0.00000 0.00002 0.00001 0.00002 -0.00591 D76 -3.13823 0.00000 -0.00001 0.00000 -0.00001 -3.13823 D77 3.11354 0.00000 -0.00005 0.00015 0.00010 3.11364 D78 -0.01875 0.00000 -0.00008 0.00015 0.00007 -0.01869 D79 -0.00479 0.00000 -0.00004 0.00006 0.00001 -0.00478 D80 -3.13789 0.00000 -0.00006 0.00011 0.00005 -3.13784 D81 3.12748 0.00000 -0.00001 0.00006 0.00004 3.12752 D82 -0.00562 0.00000 -0.00003 0.00011 0.00008 -0.00555 D83 0.00706 -0.00000 -0.00001 -0.00002 -0.00003 0.00703 D84 -3.12918 -0.00000 0.00006 -0.00008 -0.00002 -3.12920 D85 3.14015 -0.00000 0.00001 -0.00007 -0.00006 3.14009 D86 0.00391 -0.00000 0.00008 -0.00013 -0.00005 0.00386 D87 0.00140 -0.00000 0.00008 -0.00008 0.00000 0.00140 D88 -3.12287 0.00000 -0.00000 0.00003 0.00003 -3.12284 D89 3.13765 0.00000 0.00002 -0.00002 -0.00000 3.13765 D90 0.01338 0.00000 -0.00007 0.00009 0.00002 0.01340 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010315 0.001800 NO RMS Displacement 0.002093 0.001200 NO Predicted change in Energy=-3.008246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.022763 -0.017726 -0.138923 2 6 0 0.056452 -0.118139 1.689759 3 6 0 1.299733 -0.014175 2.336389 4 6 0 1.392269 -0.165457 3.718341 5 6 0 0.244461 -0.425035 4.472035 6 6 0 -0.993314 -0.536236 3.838607 7 6 0 -1.087982 -0.385762 2.453426 8 1 0 -2.054751 -0.478318 1.968632 9 1 0 -1.887574 -0.742217 4.420729 10 1 0 0.316960 -0.542487 5.550056 11 1 0 2.358893 -0.082315 4.207790 12 1 0 2.196599 0.182534 1.755212 13 6 0 -1.740551 0.109434 -0.623796 14 6 0 -2.551414 1.218824 -0.341022 15 6 0 -3.883384 1.238316 -0.753639 16 6 0 -4.414660 0.152802 -1.455323 17 6 0 -3.611074 -0.950324 -1.746692 18 6 0 -2.277608 -0.972993 -1.334117 19 1 0 -1.635686 -1.817965 -1.564648 20 1 0 -4.020213 -1.792412 -2.298490 21 1 0 -5.452204 0.171381 -1.778551 22 1 0 -4.505249 2.101868 -0.533053 23 1 0 -2.144570 2.073883 0.191805 24 6 0 0.788592 1.596142 -0.542985 25 6 0 0.659002 2.740739 0.257538 26 6 0 1.244826 3.944433 -0.136800 27 6 0 1.969487 4.011840 -1.328679 28 6 0 2.113007 2.872875 -2.123765 29 6 0 1.526214 1.668966 -1.733382 30 1 0 1.645045 0.772043 -2.334137 31 1 0 2.686314 2.920892 -3.045720 32 1 0 2.428143 4.949072 -1.632823 33 1 0 1.142816 4.826291 0.490159 34 1 0 0.119012 2.690844 1.199385 35 8 0 0.705497 -1.160665 -0.839150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831747 0.000000 3 C 2.785289 1.405235 0.000000 4 C 4.095834 2.429359 1.393283 0.000000 5 C 4.634219 2.805457 2.417310 1.397461 0.000000 6 C 4.137875 2.427830 2.790568 2.417219 1.394878 7 C 2.844201 1.401620 2.419289 2.792882 2.419035 8 H 2.994996 2.159787 3.406353 3.878312 3.399447 9 H 4.996469 3.409825 3.877299 3.403435 2.156110 10 H 5.720700 3.892278 3.401854 2.157225 1.086821 11 H 4.935138 3.412183 2.151419 1.086662 2.158264 12 H 2.890227 2.162156 1.086660 2.149865 3.400164 13 C 1.833180 2.938290 4.245150 5.361368 5.494854 14 C 2.862916 3.565461 4.849758 5.826431 5.803853 15 C 4.148916 4.830370 6.162931 7.057032 6.863929 16 C 4.631708 5.473189 6.859975 7.783862 7.561408 17 C 4.081597 5.094357 6.454762 7.450908 7.335778 18 C 2.762740 3.914389 5.214338 6.296621 6.353935 19 H 2.832668 4.042760 5.204655 6.309458 6.474314 20 H 4.915170 5.943780 7.276404 8.254949 8.117707 21 H 5.718340 6.516003 7.909224 8.784992 8.478062 22 H 5.015069 5.538813 6.812426 7.615499 7.348190 23 H 3.030106 3.448670 4.563162 5.473603 5.502039 24 C 1.831483 2.908596 3.338440 4.650435 5.434304 25 C 2.858515 3.253845 3.510229 4.578298 5.287339 26 C 4.146341 4.610102 4.668003 5.636935 6.429179 27 C 4.630621 5.461447 5.485444 6.576884 7.503990 28 C 4.082191 5.264840 5.374890 6.624282 7.607381 29 C 2.765428 4.131809 4.409909 5.753637 6.673450 30 H 2.841566 4.416763 4.748810 6.129869 7.051143 31 H 4.917260 6.211010 6.285247 7.546696 8.583386 32 H 5.717225 6.507004 6.454593 7.474383 8.421329 33 H 5.011463 5.202558 5.182982 5.949868 6.651225 34 H 3.022695 2.852151 3.162911 4.015566 4.520473 35 O 1.504245 2.811317 3.428061 4.715168 5.381672 6 7 8 9 10 6 C 0.000000 7 C 1.396542 0.000000 8 H 2.151002 1.085465 0.000000 9 H 1.086736 2.153297 2.471916 0.000000 10 H 2.155439 3.404048 4.296014 2.485004 0.000000 11 H 3.402886 3.879539 4.964967 4.302708 2.486549 12 H 3.877204 3.405722 4.307697 4.963932 4.296457 13 C 4.570370 3.184393 2.676725 5.118022 6.540244 14 C 4.793455 3.539106 2.908860 5.192363 6.784880 15 C 5.708788 4.553808 3.701553 5.888960 7.781435 16 C 6.340826 5.160926 4.206061 6.458731 8.482158 17 C 6.182208 4.932110 4.055683 6.407093 8.296886 18 C 5.347639 4.013170 3.347017 5.772663 7.369462 19 H 5.590226 4.300709 3.801886 6.086495 7.487235 20 H 6.957302 5.758241 4.878341 7.127339 9.053898 21 H 7.206586 6.104627 5.099625 7.209183 9.354216 22 H 6.197151 5.175430 4.349796 6.283390 8.200642 23 H 4.630040 3.504449 3.111095 5.087265 6.450998 24 C 5.188503 4.053141 4.323910 6.104772 6.474667 25 C 5.127647 4.201058 4.544736 5.995681 6.237573 26 C 6.394491 5.558944 5.905995 7.248978 7.302993 27 C 7.494266 6.556779 6.872283 8.398433 8.413664 28 C 7.537979 6.466507 6.734122 8.479618 8.589412 29 C 6.500615 5.346522 5.580237 7.439142 7.707223 30 H 6.839247 5.633002 5.810827 7.771782 8.102611 31 H 8.537292 7.444453 7.692597 9.491400 9.565364 32 H 8.469446 7.584261 7.907172 9.362781 9.284829 33 H 6.673218 5.999698 6.367824 7.459284 7.423501 34 H 4.314719 3.534821 3.919257 5.117553 5.424200 35 O 5.015703 3.828590 3.996024 5.879238 6.430790 11 12 13 14 15 11 H 0.000000 12 H 2.472170 0.000000 13 C 6.339276 4.600671 0.000000 14 C 6.818781 5.292611 1.402928 0.000000 15 C 8.082442 6.661472 2.425483 1.394552 0.000000 16 C 8.832166 7.349638 2.800747 2.418627 1.397482 17 C 8.476426 6.875737 2.425456 2.793561 2.418770 18 C 7.280328 5.558572 1.401655 2.421832 2.793808 19 H 7.231195 5.450677 2.147340 3.399692 3.879528 20 H 9.270874 7.679952 3.408589 3.880282 3.404497 21 H 9.844485 8.425663 3.887631 3.402677 2.156384 22 H 8.623380 7.337218 3.409045 2.152699 1.086783 23 H 6.407691 4.986701 2.165062 1.086533 2.148374 24 C 5.277587 3.043432 2.934858 3.367313 4.690392 25 C 5.144293 3.339407 3.668565 3.602954 4.890095 26 C 6.027545 4.317112 4.884348 4.677830 5.831132 27 C 6.896828 4.921945 5.430471 5.405086 6.502246 28 C 6.991580 4.721374 4.973572 5.260311 6.364411 29 C 6.249629 3.850868 3.786169 4.332245 5.514445 30 H 6.635986 4.168274 3.850529 4.667160 5.768787 31 H 7.857472 5.548637 5.776430 6.135652 7.158605 32 H 7.709242 5.852544 6.466702 6.354485 7.374146 33 H 6.276466 4.926996 5.639453 5.229915 6.299466 34 H 4.664544 3.304078 3.666830 3.416267 4.684370 35 O 5.419240 3.279982 2.764539 4.064181 5.178827 16 17 18 19 20 16 C 0.000000 17 C 1.395540 0.000000 18 C 2.418491 1.396017 0.000000 19 H 3.408603 2.165202 1.085903 0.000000 20 H 2.156473 1.086733 2.153633 2.495024 0.000000 21 H 1.086885 2.156153 3.403701 4.309184 2.485441 22 H 2.158159 3.404165 3.880575 4.966254 4.303190 23 H 3.399543 3.879978 3.410218 4.300066 4.966673 24 C 5.476260 5.224027 4.077735 4.310110 6.139112 25 C 5.947551 5.989527 4.994882 5.419201 6.998413 26 C 6.938642 7.080265 6.166213 6.598586 8.081147 27 C 7.460935 7.479336 6.548771 6.858541 8.396808 28 C 7.103242 6.893774 5.889969 6.030695 7.707906 29 C 6.137594 5.766505 4.648486 4.710071 6.562266 30 H 6.154332 5.562232 4.408219 4.250112 6.218750 31 H 7.785597 7.505390 6.537005 6.582555 8.231105 32 H 8.358209 8.443220 7.569951 7.893804 9.352647 33 H 7.517442 7.808472 6.975598 7.489221 8.845374 34 H 5.834666 5.987572 5.058273 5.572092 7.033342 35 O 5.321736 4.415955 3.029708 2.537623 4.986092 21 22 23 24 25 21 H 0.000000 22 H 2.484909 0.000000 23 H 4.294446 2.469617 0.000000 24 C 6.519517 5.317952 3.061305 0.000000 25 C 6.934991 5.263334 2.882540 1.402758 0.000000 26 C 7.860120 6.051068 3.885221 2.426439 1.395554 27 C 8.368573 6.797295 4.795103 2.801326 2.418502 28 C 8.040501 6.850265 4.911945 2.425487 2.793240 29 C 7.137445 6.164961 4.164727 1.402297 2.421676 30 H 7.144258 6.545109 4.736702 2.149623 3.400709 31 H 8.683375 7.661780 5.876770 3.408812 3.879943 32 H 9.216693 7.575486 5.701375 3.888189 3.402948 33 H 8.385077 6.353745 4.297868 3.409798 2.153535 34 H 6.801048 4.973131 2.553363 2.163923 1.086810 35 O 6.369781 6.155460 4.432612 2.773915 4.052880 26 27 28 29 30 26 C 0.000000 27 C 1.396515 0.000000 28 C 2.418678 1.396424 0.000000 29 C 2.793923 2.418539 1.395034 0.000000 30 H 3.879758 3.407710 2.162576 1.086047 0.000000 31 H 3.404018 2.156904 1.086733 2.152993 2.491614 32 H 2.155835 1.086863 2.156601 3.403334 4.307279 33 H 1.086810 2.157519 3.404365 3.880699 4.966468 34 H 2.150426 3.400059 3.879752 3.409630 4.300739 35 O 5.181331 5.347159 4.461026 3.078967 2.617842 31 32 33 34 35 31 H 0.000000 32 H 2.485245 0.000000 33 H 4.302949 2.484793 0.000000 34 H 4.966375 4.295705 2.472106 0.000000 35 O 5.044967 6.397367 6.148329 4.397012 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.017013 0.022159 0.919169 2 6 0 -0.527074 -1.602825 0.272103 3 6 0 -1.850939 -2.004637 0.518304 4 6 0 -2.292606 -3.264619 0.120042 5 6 0 -1.416906 -4.140555 -0.527093 6 6 0 -0.099138 -3.753280 -0.770382 7 6 0 0.345677 -2.491093 -0.371190 8 1 0 1.374060 -2.200036 -0.560789 9 1 0 0.586062 -4.433205 -1.269580 10 1 0 -1.761924 -5.123127 -0.838053 11 1 0 -3.318736 -3.564398 0.315041 12 1 0 -2.535229 -1.329931 1.025601 13 6 0 1.661062 0.356039 0.180133 14 6 0 1.870068 0.597201 -1.186016 15 6 0 3.154670 0.851228 -1.665644 16 6 0 4.239437 0.870856 -0.784818 17 6 0 4.037054 0.639624 0.576470 18 6 0 2.752345 0.384174 1.059307 19 1 0 2.576414 0.215607 2.117522 20 1 0 4.878188 0.661544 1.264220 21 1 0 5.239359 1.071994 -1.160342 22 1 0 3.309055 1.039320 -2.724834 23 1 0 1.031807 0.597923 -1.877298 24 6 0 -1.137620 1.239637 0.185074 25 6 0 -1.695231 1.108777 -1.095425 26 6 0 -2.541158 2.098266 -1.598306 27 6 0 -2.841595 3.220964 -0.824005 28 6 0 -2.299947 3.351109 0.456495 29 6 0 -1.451896 2.364844 0.960688 30 1 0 -1.038107 2.445934 1.961538 31 1 0 -2.541980 4.218564 1.064715 32 1 0 -3.503339 3.989120 -1.215545 33 1 0 -2.971949 1.988468 -2.590031 34 1 0 -1.487700 0.226017 -1.694442 35 8 0 0.058950 0.113695 2.420040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3305187 0.3189062 0.2038228 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.6987160908 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.84D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999983 0.000088 -0.000036 -0.005835 Ang= 0.67 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1111.55039013 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0080 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 0.000034682 -0.000089458 -0.000030710 2 6 -0.000081541 0.000065730 -0.000013335 3 6 0.000022156 -0.000009017 0.000007090 4 6 0.000030797 -0.000000621 0.000001325 5 6 -0.000001634 0.000002890 0.000018599 6 6 -0.000013335 0.000005619 0.000007655 7 6 0.000008988 -0.000045343 -0.000022735 8 1 -0.000002150 0.000015659 -0.000000463 9 1 -0.000002852 -0.000003877 -0.000001749 10 1 -0.000003844 -0.000006701 0.000001807 11 1 0.000002249 0.000002419 -0.000000372 12 1 0.000003402 0.000013831 0.000003646 13 6 0.000038586 0.000086745 0.000065445 14 6 0.000008988 -0.000037627 0.000008849 15 6 -0.000020179 0.000001122 0.000000110 16 6 -0.000023074 0.000014938 -0.000002523 17 6 0.000010012 -0.000022492 -0.000011382 18 6 0.000000356 -0.000031915 -0.000031521 19 1 -0.000001347 -0.000003357 0.000001175 20 1 -0.000001466 -0.000004575 0.000000203 21 1 -0.000001185 -0.000001981 0.000000468 22 1 0.000007365 0.000008185 0.000004104 23 1 0.000000728 0.000001747 0.000004366 24 6 0.000032358 -0.000056947 -0.000032707 25 6 0.000005113 0.000059072 0.000017931 26 6 -0.000036051 -0.000023706 0.000045852 27 6 0.000025416 -0.000002426 -0.000051766 28 6 0.000029615 0.000060445 -0.000011679 29 6 -0.000044114 -0.000039658 0.000033057 30 1 0.000011004 0.000002625 -0.000006028 31 1 -0.000004572 -0.000009892 -0.000004672 32 1 0.000000344 0.000004460 0.000005058 33 1 0.000003108 0.000004693 -0.000000880 34 1 -0.000006055 -0.000000095 -0.000003495 35 8 -0.000031866 0.000039511 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089458 RMS 0.000026635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066443 RMS 0.000014098 Search for a local minimum. Step number 18 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.51D-07 DEPred=-3.01D-07 R= 8.34D-01 Trust test= 8.34D-01 RLast= 6.86D-03 DXMaxT set to 1.53D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00172 0.00389 0.00780 0.01382 0.01401 Eigenvalues --- 0.01567 0.01749 0.01754 0.01762 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01774 0.01792 Eigenvalues --- 0.01819 0.01868 0.01885 0.02175 0.02391 Eigenvalues --- 0.07683 0.08478 0.09330 0.15012 0.15642 Eigenvalues --- 0.15792 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16013 0.16018 Eigenvalues --- 0.16030 0.16045 0.16084 0.16516 0.18927 Eigenvalues --- 0.19661 0.21985 0.22000 0.22010 0.22025 Eigenvalues --- 0.22045 0.22084 0.22376 0.23417 0.23586 Eigenvalues --- 0.23656 0.23913 0.24402 0.25904 0.27526 Eigenvalues --- 0.34796 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34827 0.34832 0.34839 0.34968 0.35691 Eigenvalues --- 0.38268 0.38292 0.38373 0.38559 0.38595 Eigenvalues --- 0.39427 0.40779 0.41660 0.41766 0.41781 Eigenvalues --- 0.41790 0.41793 0.41804 0.41861 0.41970 Eigenvalues --- 0.42000 0.42328 0.52057 0.69052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.07204803D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.59628 -2.00000 0.40372 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00392963 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00001018 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46150 -0.00000 0.00011 -0.00003 0.00008 3.46158 R2 3.46421 -0.00003 -0.00027 0.00011 -0.00016 3.46405 R3 3.46100 0.00001 -0.00014 0.00003 -0.00011 3.46089 R4 2.84261 -0.00004 -0.00006 0.00000 -0.00006 2.84255 R5 2.65551 0.00004 0.00001 0.00002 0.00003 2.65553 R6 2.64868 -0.00001 -0.00001 0.00002 0.00001 2.64869 R7 2.63292 0.00001 0.00003 0.00001 0.00003 2.63296 R8 2.05349 0.00000 -0.00000 -0.00000 -0.00000 2.05349 R9 2.64082 0.00003 -0.00002 0.00000 -0.00001 2.64081 R10 2.05349 0.00000 0.00000 -0.00000 0.00000 2.05350 R11 2.63594 0.00002 0.00003 0.00001 0.00004 2.63598 R12 2.05379 0.00000 -0.00000 0.00000 0.00000 2.05379 R13 2.63908 0.00001 -0.00005 -0.00000 -0.00005 2.63903 R14 2.05363 0.00000 0.00000 -0.00000 0.00000 2.05364 R15 2.05123 0.00000 0.00004 -0.00002 0.00003 2.05126 R16 2.65115 -0.00002 -0.00004 -0.00002 -0.00006 2.65109 R17 2.64874 0.00005 0.00002 0.00005 0.00007 2.64881 R18 2.63532 0.00002 -0.00000 0.00001 0.00001 2.63533 R19 2.05325 0.00000 0.00009 -0.00004 0.00005 2.05330 R20 2.64086 0.00001 -0.00001 -0.00000 -0.00001 2.64085 R21 2.05372 0.00000 0.00000 0.00000 0.00000 2.05373 R22 2.63719 0.00003 0.00003 0.00001 0.00004 2.63723 R23 2.05392 0.00000 -0.00001 0.00000 -0.00000 2.05391 R24 2.63809 0.00001 0.00001 -0.00000 0.00000 2.63809 R25 2.05363 0.00000 0.00001 0.00000 0.00001 2.05363 R26 2.05206 0.00000 -0.00001 -0.00000 -0.00001 2.05205 R27 2.65083 0.00005 0.00016 0.00001 0.00017 2.65100 R28 2.64996 -0.00001 -0.00015 0.00003 -0.00012 2.64983 R29 2.63721 -0.00001 -0.00009 0.00001 -0.00009 2.63713 R30 2.05377 -0.00000 -0.00002 -0.00000 -0.00002 2.05375 R31 2.63903 0.00005 0.00009 0.00001 0.00010 2.63913 R32 2.05377 0.00000 0.00000 0.00000 0.00000 2.05378 R33 2.63886 -0.00001 -0.00007 -0.00000 -0.00008 2.63878 R34 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 R35 2.63623 0.00005 0.00007 0.00002 0.00009 2.63632 R36 2.05363 0.00000 -0.00001 0.00000 -0.00000 2.05362 R37 2.05233 0.00000 0.00003 -0.00001 0.00002 2.05235 A1 1.86038 -0.00007 -0.00096 0.00016 -0.00080 1.85958 A2 1.83471 0.00002 0.00013 0.00004 0.00016 1.83488 A3 1.99843 0.00004 0.00040 0.00001 0.00042 1.99885 A4 1.85744 0.00003 0.00040 -0.00015 0.00025 1.85769 A5 1.94567 0.00001 0.00013 -0.00012 0.00001 1.94568 A6 1.95740 -0.00003 -0.00014 0.00007 -0.00007 1.95733 A7 2.06191 0.00002 0.00021 0.00020 0.00041 2.06232 A8 2.14050 -0.00002 -0.00027 -0.00020 -0.00046 2.14004 A9 2.07809 -0.00000 0.00000 -0.00004 -0.00004 2.07805 A10 2.10266 0.00000 0.00002 0.00002 0.00004 2.10270 A11 2.09152 0.00000 0.00003 0.00000 0.00004 2.09156 A12 2.08900 -0.00001 -0.00005 -0.00003 -0.00008 2.08892 A13 2.09505 -0.00001 -0.00003 0.00000 -0.00003 2.09502 A14 2.09154 0.00000 -0.00002 -0.00000 -0.00002 2.09152 A15 2.09660 0.00001 0.00005 0.00000 0.00005 2.09665 A16 2.09294 -0.00000 -0.00000 -0.00001 -0.00001 2.09293 A17 2.09468 0.00001 0.00005 0.00001 0.00005 2.09473 A18 2.09556 -0.00001 -0.00005 0.00000 -0.00004 2.09552 A19 2.09668 0.00000 0.00003 -0.00000 0.00003 2.09671 A20 2.09678 0.00000 -0.00001 0.00001 -0.00001 2.09677 A21 2.08972 -0.00000 -0.00002 -0.00000 -0.00002 2.08970 A22 2.10092 0.00000 -0.00002 0.00003 0.00001 2.10093 A23 2.09458 -0.00000 -0.00004 0.00001 -0.00003 2.09455 A24 2.08768 0.00000 0.00006 -0.00004 0.00002 2.08771 A25 2.16216 0.00003 -0.00009 0.00015 0.00006 2.16222 A26 2.03648 -0.00002 0.00007 -0.00010 -0.00003 2.03645 A27 2.08444 -0.00001 0.00002 -0.00005 -0.00003 2.08441 A28 2.09839 0.00001 0.00002 0.00002 0.00004 2.09844 A29 2.09986 -0.00001 -0.00010 0.00004 -0.00005 2.09981 A30 2.08488 -0.00001 0.00008 -0.00007 0.00001 2.08489 A31 2.09533 0.00000 -0.00001 0.00002 0.00001 2.09534 A32 2.09160 -0.00001 -0.00004 -0.00003 -0.00007 2.09154 A33 2.09623 0.00001 0.00005 0.00001 0.00006 2.09630 A34 2.09431 -0.00001 -0.00001 -0.00002 -0.00003 2.09428 A35 2.09318 0.00000 0.00002 0.00001 0.00003 2.09321 A36 2.09567 0.00000 -0.00000 0.00001 0.00000 2.09568 A37 2.09573 -0.00000 0.00003 -0.00001 0.00002 2.09575 A38 2.09640 0.00000 0.00001 0.00000 0.00001 2.09642 A39 2.09104 0.00000 -0.00004 0.00001 -0.00003 2.09101 A40 2.09812 0.00000 -0.00005 0.00004 -0.00000 2.09811 A41 2.07372 0.00000 0.00010 -0.00003 0.00007 2.07379 A42 2.11128 -0.00000 -0.00005 -0.00001 -0.00006 2.11121 A43 2.15853 0.00002 -0.00023 0.00010 -0.00013 2.15840 A44 2.04092 -0.00001 0.00026 -0.00007 0.00018 2.04110 A45 2.08365 -0.00001 -0.00003 -0.00003 -0.00006 2.08359 A46 2.09873 0.00000 0.00000 0.00001 0.00002 2.09875 A47 2.09786 -0.00000 -0.00004 -0.00000 -0.00004 2.09782 A48 2.08638 0.00000 0.00004 -0.00001 0.00002 2.08641 A49 2.09511 0.00001 -0.00000 0.00001 0.00001 2.09512 A50 2.09146 0.00000 0.00005 -0.00001 0.00005 2.09151 A51 2.09658 -0.00001 -0.00005 -0.00001 -0.00006 2.09652 A52 2.09428 -0.00001 -0.00001 -0.00001 -0.00002 2.09426 A53 2.09374 -0.00000 -0.00001 -0.00001 -0.00002 2.09372 A54 2.09513 0.00001 0.00002 0.00002 0.00004 2.09517 A55 2.09592 -0.00000 -0.00000 -0.00000 -0.00000 2.09592 A56 2.09581 0.00001 0.00007 0.00002 0.00009 2.09589 A57 2.09144 -0.00001 -0.00007 -0.00001 -0.00009 2.09136 A58 2.09858 0.00001 0.00003 0.00002 0.00005 2.09864 A59 2.07629 0.00001 0.00007 0.00002 0.00009 2.07638 A60 2.10819 -0.00002 -0.00011 -0.00004 -0.00015 2.10804 D1 -2.97180 -0.00000 0.00223 0.00280 0.00503 -2.96677 D2 0.24928 0.00001 0.00295 0.00338 0.00633 0.25561 D3 -1.00459 0.00001 0.00234 0.00271 0.00505 -0.99955 D4 2.21649 0.00002 0.00306 0.00329 0.00634 2.22284 D5 1.15142 0.00001 0.00251 0.00283 0.00534 1.15676 D6 -1.91068 0.00002 0.00323 0.00341 0.00664 -1.90404 D7 1.17542 -0.00002 -0.00042 -0.00059 -0.00100 1.17442 D8 -1.98218 -0.00001 -0.00023 -0.00044 -0.00067 -1.98284 D9 -0.77611 -0.00002 -0.00032 -0.00063 -0.00095 -0.77706 D10 2.34948 -0.00002 -0.00013 -0.00048 -0.00061 2.34886 D11 -2.91544 -0.00001 -0.00049 -0.00054 -0.00103 -2.91648 D12 0.21014 -0.00000 -0.00030 -0.00039 -0.00070 0.20945 D13 -0.58916 0.00003 0.00094 -0.00064 0.00030 -0.58886 D14 2.56708 0.00003 0.00092 -0.00036 0.00056 2.56764 D15 1.38012 -0.00003 0.00009 -0.00050 -0.00042 1.37970 D16 -1.74683 -0.00002 0.00007 -0.00023 -0.00016 -1.74698 D17 -2.77114 -0.00002 0.00043 -0.00072 -0.00028 -2.77142 D18 0.38510 -0.00001 0.00042 -0.00044 -0.00002 0.38507 D19 -3.07297 0.00001 0.00063 0.00052 0.00115 -3.07182 D20 0.06530 0.00001 0.00080 0.00067 0.00147 0.06677 D21 -0.00795 -0.00000 -0.00008 -0.00004 -0.00012 -0.00808 D22 3.13031 0.00000 0.00010 0.00011 0.00020 3.13052 D23 3.07005 -0.00001 -0.00062 -0.00055 -0.00117 3.06889 D24 -0.07035 -0.00001 -0.00070 -0.00065 -0.00135 -0.07170 D25 0.00866 0.00000 0.00010 0.00003 0.00012 0.00878 D26 -3.13174 -0.00000 0.00001 -0.00007 -0.00006 -3.13181 D27 0.00209 0.00000 0.00005 0.00002 0.00007 0.00216 D28 -3.14083 0.00000 0.00004 0.00006 0.00009 -3.14074 D29 -3.13619 -0.00000 -0.00012 -0.00013 -0.00025 -3.13644 D30 0.00408 -0.00000 -0.00014 -0.00009 -0.00023 0.00385 D31 0.00317 -0.00000 -0.00005 0.00003 -0.00002 0.00315 D32 -3.14106 -0.00000 -0.00004 -0.00003 -0.00007 -3.14113 D33 -3.13709 -0.00000 -0.00003 -0.00001 -0.00004 -3.13713 D34 0.00187 -0.00000 -0.00002 -0.00007 -0.00009 0.00177 D35 -0.00246 0.00000 0.00007 -0.00005 0.00002 -0.00244 D36 3.13706 -0.00000 -0.00003 0.00001 -0.00003 3.13703 D37 -3.14142 0.00000 0.00006 0.00001 0.00007 -3.14135 D38 -0.00190 0.00000 -0.00004 0.00007 0.00002 -0.00187 D39 -0.00352 -0.00000 -0.00009 0.00002 -0.00007 -0.00359 D40 3.13689 0.00000 -0.00001 0.00012 0.00011 3.13700 D41 3.14014 -0.00000 0.00001 -0.00003 -0.00002 3.14011 D42 -0.00264 0.00001 0.00009 0.00007 0.00016 -0.00248 D43 3.13474 0.00000 0.00030 0.00003 0.00033 3.13508 D44 0.00431 0.00000 0.00034 0.00008 0.00042 0.00473 D45 0.00957 -0.00000 0.00011 -0.00012 -0.00001 0.00956 D46 -3.12086 -0.00000 0.00015 -0.00007 0.00008 -3.12079 D47 -3.13515 -0.00000 -0.00036 0.00001 -0.00035 -3.13550 D48 -0.00564 -0.00000 -0.00009 -0.00007 -0.00016 -0.00580 D49 -0.00882 0.00000 -0.00018 0.00015 -0.00003 -0.00885 D50 3.12069 0.00000 0.00009 0.00007 0.00016 3.12085 D51 -0.00372 0.00000 0.00002 0.00002 0.00005 -0.00367 D52 -3.13932 0.00000 -0.00001 0.00006 0.00004 -3.13928 D53 3.12681 0.00000 -0.00001 -0.00003 -0.00004 3.12677 D54 -0.00879 0.00000 -0.00005 0.00000 -0.00005 -0.00884 D55 -0.00296 0.00000 -0.00009 0.00004 -0.00005 -0.00301 D56 -3.13840 -0.00000 -0.00009 -0.00001 -0.00011 -3.13850 D57 3.13263 0.00000 -0.00005 0.00001 -0.00004 3.13259 D58 -0.00281 -0.00000 -0.00005 -0.00005 -0.00010 -0.00291 D59 0.00371 -0.00000 0.00002 -0.00001 0.00001 0.00372 D60 -3.13387 -0.00000 0.00004 -0.00008 -0.00004 -3.13391 D61 3.13914 0.00000 0.00002 0.00005 0.00007 3.13921 D62 0.00156 -0.00000 0.00004 -0.00002 0.00002 0.00158 D63 0.00222 -0.00000 0.00011 -0.00009 0.00003 0.00225 D64 -3.12703 -0.00000 -0.00016 -0.00000 -0.00016 -3.12719 D65 3.13981 0.00000 0.00010 -0.00002 0.00008 3.13989 D66 0.01056 -0.00000 -0.00018 0.00007 -0.00011 0.01045 D67 -3.11239 0.00000 -0.00011 0.00025 0.00014 -3.11225 D68 0.05140 -0.00000 -0.00025 0.00027 0.00001 0.05141 D69 0.01422 -0.00000 -0.00010 -0.00003 -0.00013 0.01409 D70 -3.10518 -0.00000 -0.00024 -0.00001 -0.00025 -3.10543 D71 3.11564 -0.00000 0.00011 -0.00029 -0.00018 3.11546 D72 -0.04299 -0.00000 0.00003 -0.00026 -0.00023 -0.04321 D73 -0.01196 0.00000 0.00010 -0.00003 0.00007 -0.01189 D74 3.11260 -0.00000 0.00001 0.00000 0.00002 3.11262 D75 -0.00591 0.00000 0.00003 0.00007 0.00010 -0.00581 D76 -3.13823 0.00000 0.00001 0.00002 0.00003 -3.13821 D77 3.11364 0.00000 0.00016 0.00005 0.00022 3.11386 D78 -0.01869 0.00000 0.00014 0.00001 0.00015 -0.01854 D79 -0.00478 0.00000 0.00004 -0.00004 -0.00001 -0.00478 D80 -3.13784 0.00000 0.00009 -0.00007 0.00002 -3.13782 D81 3.12752 0.00000 0.00006 0.00000 0.00006 3.12759 D82 -0.00555 0.00000 0.00011 -0.00002 0.00009 -0.00546 D83 0.00703 -0.00000 -0.00003 -0.00002 -0.00005 0.00698 D84 -3.12920 -0.00000 -0.00006 -0.00002 -0.00008 -3.12928 D85 3.14009 -0.00000 -0.00008 0.00001 -0.00008 3.14001 D86 0.00386 -0.00000 -0.00011 0.00000 -0.00010 0.00375 D87 0.00140 -0.00000 -0.00004 0.00005 0.00002 0.00142 D88 -3.12284 0.00000 0.00005 0.00002 0.00007 -3.12278 D89 3.13765 0.00000 -0.00001 0.00005 0.00005 3.13769 D90 0.01340 0.00000 0.00008 0.00002 0.00009 0.01350 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.022189 0.001800 NO RMS Displacement 0.003929 0.001200 NO Predicted change in Energy=-2.939085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.022917 -0.017622 -0.139202 2 6 0 0.055860 -0.117492 1.689566 3 6 0 1.297977 -0.007786 2.337511 4 6 0 1.389982 -0.159768 3.719439 5 6 0 0.242792 -0.425878 4.471783 6 6 0 -0.993794 -0.542866 3.837028 7 6 0 -1.087904 -0.391703 2.451910 8 1 0 -2.053741 -0.488685 1.966095 9 1 0 -1.887549 -0.753959 4.418095 10 1 0 0.314794 -0.543952 5.549770 11 1 0 2.355710 -0.072054 4.209860 12 1 0 2.194380 0.194255 1.757452 13 6 0 -1.740462 0.110147 -0.623361 14 6 0 -2.551108 1.219398 -0.339577 15 6 0 -3.883326 1.239193 -0.751390 16 6 0 -4.415120 0.154057 -1.453252 17 6 0 -3.611748 -0.948980 -1.745646 18 6 0 -2.278024 -0.971924 -1.333915 19 1 0 -1.636390 -1.816918 -1.565155 20 1 0 -4.021264 -1.790818 -2.297553 21 1 0 -5.452879 0.172809 -1.775775 22 1 0 -4.504932 2.102728 -0.529994 23 1 0 -2.143845 2.074209 0.193380 24 6 0 0.789616 1.595648 -0.543744 25 6 0 0.660504 2.740558 0.256565 26 6 0 1.246769 3.943897 -0.138042 27 6 0 1.971355 4.010803 -1.330055 28 6 0 2.114304 2.871658 -2.124915 29 6 0 1.527080 1.668013 -1.734191 30 1 0 1.645610 0.770985 -2.334864 31 1 0 2.687447 2.919182 -3.046994 32 1 0 2.430374 4.947799 -1.634382 33 1 0 1.145171 4.825953 0.488706 34 1 0 0.120425 2.691089 1.198372 35 8 0 0.704868 -1.161029 -0.839360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831788 0.000000 3 C 2.785674 1.405248 0.000000 4 C 4.096117 2.429414 1.393301 0.000000 5 C 4.634242 2.805491 2.417299 1.397455 0.000000 6 C 4.137630 2.427820 2.790533 2.417225 1.394900 7 C 2.843892 1.401627 2.419279 2.792909 2.419051 8 H 2.994442 2.159784 3.406351 3.878353 3.399483 9 H 4.996101 3.409809 3.877264 3.403438 2.156124 10 H 5.720718 3.892312 3.401872 2.157252 1.086821 11 H 4.935506 3.412222 2.151423 1.086664 2.158290 12 H 2.890924 2.162190 1.086659 2.149833 3.400126 13 C 1.833096 2.937383 4.244146 5.360265 5.493734 14 C 2.862861 3.563842 4.846465 5.823220 5.801896 15 C 4.148867 4.828669 6.159721 7.053593 6.861403 16 C 4.631671 5.471810 6.858247 7.781673 7.559003 17 C 4.081530 5.093466 6.454720 7.450323 7.334000 18 C 2.762674 3.913886 5.215047 6.296845 6.352859 19 H 2.832686 4.042891 5.207136 6.311260 6.473866 20 H 4.915090 5.943069 7.277180 8.255065 8.115981 21 H 5.718302 6.514527 7.907325 8.782524 8.475322 22 H 5.014979 5.536844 6.808127 7.610951 7.345237 23 H 3.030054 3.446857 4.558304 5.469157 5.500110 24 C 1.831426 2.908765 3.336324 4.649371 5.435172 25 C 2.858445 3.253849 3.505724 4.575536 5.288560 26 C 4.146257 4.610129 4.663343 5.633891 6.430660 27 C 4.630632 5.461689 5.482110 6.574880 7.505557 28 C 4.082265 5.265213 5.373158 6.623493 7.608727 29 C 2.765477 4.132145 4.409029 5.753404 6.674420 30 H 2.841824 4.417322 4.749570 6.130761 7.052009 31 H 4.917296 6.211412 6.284160 7.546388 8.584741 32 H 5.717238 6.507235 6.451052 7.472152 8.423014 33 H 5.011381 5.202529 5.177496 5.946006 6.652888 34 H 3.022537 2.851941 3.157244 4.011850 4.521690 35 O 1.504213 2.811698 3.431364 4.717473 5.381655 6 7 8 9 10 6 C 0.000000 7 C 1.396517 0.000000 8 H 2.151003 1.085478 0.000000 9 H 1.086737 2.153263 2.471901 0.000000 10 H 2.155432 3.404038 4.296014 2.484976 0.000000 11 H 3.402917 3.879567 4.965010 4.302743 2.486641 12 H 3.877169 3.405732 4.307722 4.963897 4.296448 13 C 4.569355 3.183548 2.676196 5.117088 6.539072 14 C 4.793206 3.539634 2.912223 5.193254 6.782861 15 C 5.707776 4.553607 3.703737 5.888918 7.778717 16 C 6.338631 5.159313 4.204898 6.456456 8.479483 17 C 6.179391 4.929485 4.051701 6.403327 8.294871 18 C 5.345278 4.010675 3.342737 5.769368 7.368242 19 H 5.587461 4.297544 3.795801 6.082125 7.486636 20 H 6.953851 5.754956 4.872924 7.122341 9.051881 21 H 7.204109 6.102868 5.098363 7.206559 9.351118 22 H 6.196623 5.175907 4.353644 6.284499 8.197451 23 H 4.631185 3.506664 3.117542 5.090426 6.449077 24 C 5.190853 4.055686 4.327634 6.108003 6.475666 25 C 5.131987 4.205655 4.551662 6.001879 6.239033 26 C 6.399401 5.563809 5.913420 7.256182 7.304831 27 C 7.498450 6.560822 6.878328 8.404482 8.415579 28 C 7.540822 6.469234 6.738016 8.483566 8.591007 29 C 6.502405 5.348272 5.582628 7.441522 7.708340 30 H 6.839949 5.633574 5.811214 7.772459 8.103554 31 H 8.539735 7.446690 7.695680 9.494741 9.566982 32 H 8.473998 7.588567 7.913664 9.369470 9.286929 33 H 6.679121 6.005392 6.376606 7.468126 7.425616 34 H 4.320006 3.540484 3.927768 5.125127 5.425674 35 O 5.013600 3.826010 3.991559 5.875982 6.430702 11 12 13 14 15 11 H 0.000000 12 H 2.472095 0.000000 13 C 6.338126 4.599818 0.000000 14 C 6.814843 5.288488 1.402896 0.000000 15 C 8.078301 6.657679 2.425490 1.394556 0.000000 16 C 8.829842 7.348179 2.800794 2.418629 1.397475 17 C 8.476297 6.876759 2.425487 2.793537 2.418760 18 C 7.281120 5.560479 1.401692 2.421812 2.793809 19 H 7.234101 5.455212 2.147414 3.399700 3.879529 20 H 9.271805 7.682306 3.408614 3.880262 3.404500 21 H 9.841841 8.424056 3.887676 3.402688 2.156394 22 H 8.617674 7.331811 3.409016 2.152663 1.086785 23 H 6.401918 4.980035 2.165023 1.086558 2.148403 24 C 5.275474 3.038547 2.935021 3.368038 4.691115 25 C 5.139363 3.330030 3.668510 3.603299 4.890446 26 C 6.021782 4.307049 4.884334 4.678395 5.831766 27 C 6.892613 4.914110 5.430665 5.406076 6.503381 28 C 6.989498 4.716744 4.973914 5.261507 6.365773 29 C 6.248696 3.848223 3.786518 4.333338 5.515639 30 H 6.636895 4.169031 3.851160 4.668478 5.770246 31 H 7.856175 5.545363 5.776769 6.136924 7.160113 32 H 7.704522 5.844348 6.466908 6.355521 7.375380 33 H 6.269200 4.915606 5.639361 5.230274 6.299878 34 H 4.658382 3.293636 3.666452 3.415882 4.683972 35 O 5.422709 3.286165 2.764450 4.064184 5.178834 16 17 18 19 20 16 C 0.000000 17 C 1.395561 0.000000 18 C 2.418523 1.396019 0.000000 19 H 3.408607 2.165163 1.085901 0.000000 20 H 2.156503 1.086737 2.153618 2.494937 0.000000 21 H 1.086883 2.156172 3.403727 4.309171 2.485479 22 H 2.158191 3.404189 3.880579 4.966257 4.303243 23 H 3.399569 3.879978 3.410214 4.300096 4.966677 24 C 5.476739 5.224146 4.077648 4.309802 6.139102 25 C 5.947724 5.989464 4.994707 5.418946 6.998274 26 C 6.938995 7.080242 6.166002 6.598200 8.081004 27 C 7.461685 7.479519 6.548650 6.858092 8.396806 28 C 7.104214 6.894112 5.889936 6.030238 7.708027 29 C 6.138464 5.766831 4.648474 4.709656 6.562394 30 H 6.155509 5.562848 4.408462 4.249849 6.219139 31 H 7.786681 7.505734 6.536915 6.581950 8.231196 32 H 8.359040 8.443436 7.569835 7.893336 9.352667 33 H 7.517623 7.808358 6.975356 7.488869 8.845166 34 H 5.834280 5.987192 5.057935 5.571859 7.032964 35 O 5.321709 4.415823 3.029520 2.537412 4.985908 21 22 23 24 25 21 H 0.000000 22 H 2.484987 0.000000 23 H 4.294484 2.469577 0.000000 24 C 6.520055 5.318793 3.062281 0.000000 25 C 6.935213 5.263765 2.883121 1.402848 0.000000 26 C 7.860569 6.051908 3.886108 2.426490 1.395509 27 C 8.369475 6.798760 4.796470 2.801386 2.418515 28 C 8.041637 6.851956 4.913476 2.425510 2.793236 29 C 7.138431 6.166379 4.166079 1.402232 2.421656 30 H 7.145554 6.546775 4.738183 2.149629 3.400758 31 H 8.684669 7.663694 5.878383 3.408779 3.879937 32 H 9.217710 7.577108 5.702781 3.888250 3.402944 33 H 8.385337 6.354319 4.298481 3.409874 2.153524 34 H 6.800662 4.972660 2.552934 2.163972 1.086799 35 O 6.369760 6.155471 4.432661 2.773777 4.052827 26 27 28 29 30 26 C 0.000000 27 C 1.396566 0.000000 28 C 2.418672 1.396384 0.000000 29 C 2.793906 2.418547 1.395083 0.000000 30 H 3.879751 3.407663 2.162540 1.086056 0.000000 31 H 3.404056 2.156920 1.086731 2.152982 2.491446 32 H 2.155870 1.086864 2.156590 3.403365 4.307238 33 H 1.086811 2.157531 3.404336 3.880684 4.966463 34 H 2.150390 3.400078 3.879741 3.409587 4.300784 35 O 5.181290 5.347206 4.461135 3.078999 2.618054 31 32 33 34 35 31 H 0.000000 32 H 2.485325 0.000000 33 H 4.302972 2.484773 0.000000 34 H 4.966363 4.295707 2.472119 0.000000 35 O 5.045037 6.397437 6.148299 4.396901 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.016463 0.022971 0.919261 2 6 0 -0.504375 -1.609529 0.271865 3 6 0 -1.824098 -2.028078 0.512428 4 6 0 -2.247341 -3.294601 0.114844 5 6 0 -1.357059 -4.160466 -0.525903 6 6 0 -0.043231 -3.756546 -0.763497 7 6 0 0.383097 -2.487813 -0.364977 8 1 0 1.408519 -2.183733 -0.550202 9 1 0 0.653283 -4.428589 -1.257688 10 1 0 -1.687602 -5.148176 -0.836308 11 1 0 -3.270462 -3.607252 0.305396 12 1 0 -2.519771 -1.361183 1.014542 13 6 0 1.655430 0.379175 0.179567 14 6 0 1.860839 0.621824 -1.186831 15 6 0 3.141719 0.893016 -1.667028 16 6 0 4.226326 0.928387 -0.786509 17 6 0 4.027422 0.695743 0.575072 18 6 0 2.746448 0.423178 1.058478 19 1 0 2.573183 0.253124 2.116892 20 1 0 4.868326 0.729824 1.262616 21 1 0 5.223323 1.142782 -1.162471 22 1 0 3.293179 1.082184 -2.726451 23 1 0 1.022451 0.610408 -1.877905 24 6 0 -1.155321 1.224152 0.185635 25 6 0 -1.711324 1.085454 -1.094837 26 6 0 -2.571065 2.062961 -1.597599 27 6 0 -2.886965 3.181490 -0.823328 28 6 0 -2.346885 3.319299 0.456989 29 6 0 -1.485061 2.344939 0.961110 30 1 0 -1.072323 2.431998 1.961902 31 1 0 -2.600726 4.183357 1.065226 32 1 0 -3.559472 3.940272 -1.214809 33 1 0 -3.000501 1.947129 -2.589228 34 1 0 -1.491475 0.205706 -1.693872 35 8 0 0.057724 0.115259 2.420073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3305328 0.3189716 0.2038025 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.7243129514 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.84D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 0.000140 0.000009 -0.006986 Ang= 0.80 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55039062 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0080 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 0.000016517 -0.000063918 0.000023439 2 6 0.000000898 0.000039910 -0.000031732 3 6 0.000009684 -0.000000611 0.000018092 4 6 0.000022964 0.000001726 -0.000002544 5 6 -0.000006828 -0.000001985 0.000012747 6 6 -0.000010374 -0.000000622 0.000014538 7 6 -0.000002417 -0.000033113 -0.000026346 8 1 0.000003341 0.000013824 0.000006737 9 1 -0.000001855 -0.000000558 -0.000000408 10 1 0.000000148 -0.000002558 0.000001781 11 1 -0.000000030 0.000001444 0.000002657 12 1 0.000001408 0.000007673 0.000000730 13 6 0.000009381 0.000044200 -0.000006431 14 6 0.000018892 -0.000007086 0.000011941 15 6 -0.000009552 0.000011941 0.000003744 16 6 -0.000011135 -0.000001048 -0.000004938 17 6 -0.000000829 -0.000015284 -0.000007752 18 6 -0.000011154 -0.000012940 -0.000019763 19 1 0.000008217 0.000002441 0.000002578 20 1 -0.000003641 -0.000001309 0.000000249 21 1 -0.000001379 -0.000000083 -0.000001747 22 1 0.000002452 0.000003104 0.000001970 23 1 -0.000013185 -0.000011345 0.000004076 24 6 -0.000004929 0.000006975 0.000040777 25 6 -0.000005655 0.000016098 -0.000014951 26 6 -0.000011943 0.000000372 0.000014457 27 6 0.000014098 0.000005810 -0.000020614 28 6 0.000014781 0.000023569 -0.000009282 29 6 -0.000004075 -0.000035341 -0.000011022 30 1 0.000003787 0.000002529 0.000002070 31 1 -0.000001145 -0.000003617 -0.000002908 32 1 -0.000001916 0.000003785 0.000002884 33 1 0.000001080 0.000001869 0.000001487 34 1 -0.000000378 0.000002616 0.000002232 35 8 -0.000025225 0.000001533 -0.000008749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063918 RMS 0.000014438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048845 RMS 0.000009602 Search for a local minimum. Step number 19 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.96D-07 DEPred=-2.94D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.48D-02 DXMaxT set to 1.53D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00084 0.00353 0.00658 0.01389 0.01403 Eigenvalues --- 0.01539 0.01751 0.01756 0.01761 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01776 0.01797 Eigenvalues --- 0.01805 0.01847 0.01898 0.02155 0.02427 Eigenvalues --- 0.07608 0.08504 0.09335 0.15477 0.15723 Eigenvalues --- 0.15932 0.15945 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16024 0.16068 0.16094 0.17261 0.18839 Eigenvalues --- 0.20443 0.21991 0.22006 0.22012 0.22020 Eigenvalues --- 0.22073 0.22075 0.23033 0.23517 0.23576 Eigenvalues --- 0.23617 0.24092 0.24391 0.27017 0.29722 Eigenvalues --- 0.34809 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34829 0.34837 0.34921 0.34954 0.35874 Eigenvalues --- 0.38267 0.38308 0.38459 0.38547 0.38630 Eigenvalues --- 0.39810 0.40834 0.41657 0.41763 0.41781 Eigenvalues --- 0.41790 0.41792 0.41811 0.41896 0.41929 Eigenvalues --- 0.42124 0.42475 0.50398 0.68935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.16100043D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.95656 -1.95656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00759287 RMS(Int)= 0.00002184 Iteration 2 RMS(Cart)= 0.00003772 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46158 -0.00000 0.00015 -0.00010 0.00006 3.46163 R2 3.46405 0.00002 -0.00031 0.00019 -0.00012 3.46393 R3 3.46089 0.00002 -0.00021 0.00012 -0.00009 3.46080 R4 2.84255 -0.00001 -0.00012 0.00004 -0.00007 2.84248 R5 2.65553 0.00003 0.00005 -0.00001 0.00004 2.65558 R6 2.64869 0.00000 0.00002 0.00001 0.00003 2.64872 R7 2.63296 0.00001 0.00007 -0.00001 0.00005 2.63301 R8 2.05349 0.00000 -0.00001 -0.00000 -0.00001 2.05348 R9 2.64081 0.00002 -0.00002 -0.00000 -0.00003 2.64078 R10 2.05350 0.00000 0.00000 -0.00000 0.00000 2.05350 R11 2.63598 0.00001 0.00008 -0.00002 0.00006 2.63604 R12 2.05379 0.00000 0.00000 -0.00000 0.00000 2.05379 R13 2.63903 0.00002 -0.00009 0.00002 -0.00007 2.63896 R14 2.05364 0.00000 0.00000 -0.00000 0.00000 2.05364 R15 2.05126 -0.00001 0.00005 -0.00003 0.00002 2.05127 R16 2.65109 -0.00001 -0.00012 0.00002 -0.00009 2.65100 R17 2.64881 0.00003 0.00014 -0.00004 0.00010 2.64891 R18 2.63533 0.00001 0.00002 -0.00001 0.00001 2.63534 R19 2.05330 -0.00001 0.00009 -0.00006 0.00003 2.05333 R20 2.64085 0.00002 -0.00003 0.00001 -0.00002 2.64083 R21 2.05373 0.00000 0.00001 -0.00000 0.00001 2.05373 R22 2.63723 0.00001 0.00008 -0.00003 0.00005 2.63728 R23 2.05391 0.00000 -0.00001 0.00000 -0.00000 2.05391 R24 2.63809 0.00001 0.00001 -0.00000 0.00001 2.63810 R25 2.05363 0.00000 0.00001 -0.00000 0.00001 2.05364 R26 2.05205 0.00000 -0.00001 0.00000 -0.00001 2.05205 R27 2.65100 0.00001 0.00033 -0.00012 0.00022 2.65122 R28 2.64983 0.00002 -0.00024 0.00011 -0.00013 2.64970 R29 2.63713 0.00001 -0.00017 0.00006 -0.00011 2.63702 R30 2.05375 0.00000 -0.00004 0.00001 -0.00003 2.05372 R31 2.63913 0.00002 0.00019 -0.00006 0.00012 2.63925 R32 2.05378 0.00000 0.00000 -0.00000 0.00000 2.05378 R33 2.63878 0.00000 -0.00015 0.00005 -0.00010 2.63868 R34 2.05388 0.00000 0.00000 -0.00000 0.00000 2.05388 R35 2.63632 0.00003 0.00018 -0.00006 0.00012 2.63645 R36 2.05362 0.00000 -0.00001 0.00000 -0.00001 2.05362 R37 2.05235 -0.00000 0.00003 -0.00001 0.00002 2.05237 A1 1.85958 0.00001 -0.00156 0.00066 -0.00090 1.85868 A2 1.83488 0.00000 0.00032 -0.00003 0.00028 1.83516 A3 1.99885 0.00001 0.00081 -0.00020 0.00061 1.99946 A4 1.85769 -0.00001 0.00049 -0.00034 0.00015 1.85784 A5 1.94568 -0.00001 0.00001 -0.00014 -0.00013 1.94555 A6 1.95733 0.00000 -0.00014 0.00007 -0.00006 1.95727 A7 2.06232 0.00003 0.00081 0.00000 0.00081 2.06313 A8 2.14004 -0.00002 -0.00091 0.00004 -0.00087 2.13917 A9 2.07805 -0.00001 -0.00008 -0.00002 -0.00010 2.07796 A10 2.10270 0.00001 0.00008 -0.00000 0.00008 2.10278 A11 2.09156 -0.00000 0.00007 -0.00002 0.00006 2.09161 A12 2.08892 -0.00000 -0.00015 0.00002 -0.00013 2.08879 A13 2.09502 -0.00000 -0.00006 0.00002 -0.00004 2.09498 A14 2.09152 0.00000 -0.00004 0.00002 -0.00003 2.09149 A15 2.09665 -0.00000 0.00010 -0.00004 0.00006 2.09672 A16 2.09293 -0.00000 -0.00002 -0.00000 -0.00002 2.09291 A17 2.09473 0.00000 0.00011 -0.00003 0.00007 2.09481 A18 2.09552 -0.00000 -0.00009 0.00004 -0.00005 2.09547 A19 2.09671 0.00000 0.00005 -0.00002 0.00003 2.09674 A20 2.09677 0.00000 -0.00002 0.00001 -0.00001 2.09677 A21 2.08970 -0.00000 -0.00004 0.00001 -0.00003 2.08967 A22 2.10093 0.00001 0.00002 0.00002 0.00004 2.10097 A23 2.09455 -0.00000 -0.00006 0.00003 -0.00003 2.09452 A24 2.08771 -0.00001 0.00004 -0.00005 -0.00001 2.08770 A25 2.16222 0.00001 0.00013 0.00005 0.00017 2.16240 A26 2.03645 -0.00000 -0.00005 -0.00005 -0.00010 2.03635 A27 2.08441 -0.00001 -0.00007 -0.00000 -0.00007 2.08434 A28 2.09844 0.00000 0.00009 -0.00002 0.00007 2.09851 A29 2.09981 0.00000 -0.00010 0.00008 -0.00002 2.09979 A30 2.08489 -0.00001 0.00001 -0.00006 -0.00005 2.08484 A31 2.09534 0.00000 0.00001 0.00000 0.00002 2.09536 A32 2.09154 -0.00001 -0.00013 0.00003 -0.00010 2.09143 A33 2.09630 0.00000 0.00012 -0.00003 0.00009 2.09638 A34 2.09428 -0.00000 -0.00006 0.00001 -0.00005 2.09423 A35 2.09321 0.00000 0.00006 -0.00002 0.00004 2.09325 A36 2.09568 0.00000 0.00001 0.00000 0.00001 2.09568 A37 2.09575 -0.00001 0.00004 -0.00002 0.00001 2.09576 A38 2.09642 -0.00000 0.00003 -0.00001 0.00002 2.09644 A39 2.09101 0.00001 -0.00006 0.00003 -0.00003 2.09098 A40 2.09811 0.00001 -0.00001 0.00003 0.00002 2.09813 A41 2.07379 -0.00001 0.00014 -0.00011 0.00003 2.07383 A42 2.11121 0.00001 -0.00012 0.00008 -0.00005 2.11117 A43 2.15840 0.00005 -0.00025 0.00025 0.00000 2.15841 A44 2.04110 -0.00004 0.00036 -0.00026 0.00010 2.04120 A45 2.08359 -0.00001 -0.00012 0.00001 -0.00011 2.08348 A46 2.09875 0.00000 0.00003 -0.00000 0.00003 2.09878 A47 2.09782 0.00000 -0.00007 0.00005 -0.00003 2.09780 A48 2.08641 -0.00000 0.00004 -0.00005 -0.00000 2.08640 A49 2.09512 0.00001 0.00002 0.00001 0.00003 2.09515 A50 2.09151 -0.00000 0.00009 -0.00005 0.00004 2.09155 A51 2.09652 -0.00000 -0.00011 0.00004 -0.00007 2.09645 A52 2.09426 -0.00000 -0.00004 0.00000 -0.00004 2.09422 A53 2.09372 -0.00000 -0.00004 0.00001 -0.00003 2.09369 A54 2.09517 0.00001 0.00008 -0.00001 0.00007 2.09524 A55 2.09592 -0.00000 -0.00000 -0.00000 -0.00000 2.09592 A56 2.09589 0.00001 0.00017 -0.00005 0.00013 2.09602 A57 2.09136 -0.00000 -0.00017 0.00005 -0.00012 2.09123 A58 2.09864 0.00000 0.00011 -0.00002 0.00009 2.09873 A59 2.07638 -0.00000 0.00018 -0.00006 0.00012 2.07650 A60 2.10804 -0.00000 -0.00029 0.00008 -0.00021 2.10783 D1 -2.96677 0.00001 0.00984 0.00021 0.01004 -2.95673 D2 0.25561 0.00001 0.01238 -0.00005 0.01232 0.26793 D3 -0.99955 -0.00000 0.00987 0.00008 0.00996 -0.98959 D4 2.22284 0.00000 0.01241 -0.00017 0.01224 2.23508 D5 1.15676 0.00001 0.01044 0.00003 0.01047 1.16723 D6 -1.90404 0.00001 0.01298 -0.00023 0.01275 -1.89129 D7 1.17442 -0.00002 -0.00196 -0.00080 -0.00277 1.17165 D8 -1.98284 -0.00001 -0.00130 -0.00110 -0.00240 -1.98525 D9 -0.77706 -0.00002 -0.00186 -0.00090 -0.00276 -0.77982 D10 2.34886 -0.00002 -0.00120 -0.00120 -0.00239 2.34647 D11 -2.91648 -0.00001 -0.00202 -0.00068 -0.00270 -2.91918 D12 0.20945 -0.00000 -0.00136 -0.00098 -0.00234 0.20711 D13 -0.58886 -0.00001 0.00059 -0.00110 -0.00051 -0.58937 D14 2.56764 -0.00000 0.00110 -0.00096 0.00014 2.56778 D15 1.37970 0.00000 -0.00082 -0.00052 -0.00133 1.37837 D16 -1.74698 0.00001 -0.00031 -0.00037 -0.00068 -1.74767 D17 -2.77142 -0.00002 -0.00055 -0.00087 -0.00143 -2.77285 D18 0.38507 -0.00002 -0.00005 -0.00073 -0.00078 0.38430 D19 -3.07182 0.00001 0.00225 -0.00018 0.00207 -3.06975 D20 0.06677 0.00001 0.00289 -0.00029 0.00260 0.06937 D21 -0.00808 0.00000 -0.00024 0.00007 -0.00017 -0.00824 D22 3.13052 0.00000 0.00040 -0.00003 0.00036 3.13088 D23 3.06889 -0.00000 -0.00229 0.00017 -0.00212 3.06677 D24 -0.07170 -0.00001 -0.00265 0.00023 -0.00241 -0.07412 D25 0.00878 -0.00000 0.00024 -0.00010 0.00014 0.00892 D26 -3.13181 -0.00001 -0.00012 -0.00003 -0.00015 -3.13196 D27 0.00216 0.00000 0.00014 0.00001 0.00015 0.00230 D28 -3.14074 0.00000 0.00018 -0.00002 0.00016 -3.14058 D29 -3.13644 -0.00000 -0.00050 0.00011 -0.00038 -3.13682 D30 0.00385 -0.00000 -0.00045 0.00009 -0.00037 0.00348 D31 0.00315 -0.00000 -0.00004 -0.00006 -0.00010 0.00305 D32 -3.14113 -0.00000 -0.00014 0.00005 -0.00009 -3.14122 D33 -3.13713 -0.00000 -0.00008 -0.00004 -0.00011 -3.13725 D34 0.00177 -0.00000 -0.00018 0.00008 -0.00011 0.00167 D35 -0.00244 0.00000 0.00004 0.00004 0.00008 -0.00237 D36 3.13703 0.00000 -0.00006 0.00009 0.00003 3.13707 D37 -3.14135 0.00000 0.00014 -0.00007 0.00007 -3.14128 D38 -0.00187 0.00000 0.00005 -0.00002 0.00002 -0.00185 D39 -0.00359 -0.00000 -0.00014 0.00004 -0.00010 -0.00369 D40 3.13700 0.00000 0.00022 -0.00002 0.00019 3.13719 D41 3.14011 -0.00000 -0.00005 -0.00001 -0.00006 3.14006 D42 -0.00248 0.00000 0.00031 -0.00008 0.00024 -0.00224 D43 3.13508 0.00000 0.00065 -0.00036 0.00029 3.13537 D44 0.00473 -0.00000 0.00083 -0.00048 0.00035 0.00508 D45 0.00956 -0.00000 -0.00002 -0.00006 -0.00008 0.00948 D46 -3.12079 -0.00001 0.00015 -0.00018 -0.00002 -3.12081 D47 -3.13550 -0.00000 -0.00068 0.00030 -0.00038 -3.13589 D48 -0.00580 -0.00000 -0.00032 0.00023 -0.00008 -0.00589 D49 -0.00885 0.00000 -0.00005 0.00002 -0.00003 -0.00888 D50 3.12085 0.00000 0.00031 -0.00005 0.00027 3.12112 D51 -0.00367 0.00000 0.00010 0.00004 0.00013 -0.00354 D52 -3.13928 -0.00000 0.00008 -0.00004 0.00004 -3.13924 D53 3.12677 0.00001 -0.00008 0.00016 0.00008 3.12685 D54 -0.00884 0.00000 -0.00009 0.00009 -0.00001 -0.00885 D55 -0.00301 0.00000 -0.00009 0.00002 -0.00008 -0.00308 D56 -3.13850 0.00000 -0.00021 0.00006 -0.00014 -3.13865 D57 3.13259 0.00000 -0.00008 0.00009 0.00001 3.13260 D58 -0.00291 0.00000 -0.00019 0.00014 -0.00005 -0.00296 D59 0.00372 -0.00000 0.00002 -0.00005 -0.00004 0.00368 D60 -3.13391 -0.00000 -0.00008 0.00002 -0.00006 -3.13398 D61 3.13921 -0.00000 0.00013 -0.00010 0.00003 3.13924 D62 0.00158 -0.00000 0.00003 -0.00003 0.00000 0.00158 D63 0.00225 -0.00000 0.00006 0.00003 0.00009 0.00234 D64 -3.12719 0.00000 -0.00032 0.00010 -0.00021 -3.12741 D65 3.13989 -0.00000 0.00015 -0.00004 0.00012 3.14001 D66 0.01045 0.00000 -0.00022 0.00003 -0.00019 0.01026 D67 -3.11225 0.00000 0.00027 0.00018 0.00044 -3.11181 D68 0.05141 0.00000 0.00003 0.00024 0.00027 0.05168 D69 0.01409 -0.00000 -0.00025 0.00003 -0.00022 0.01387 D70 -3.10543 -0.00000 -0.00049 0.00010 -0.00039 -3.10583 D71 3.11546 -0.00000 -0.00035 -0.00012 -0.00046 3.11500 D72 -0.04321 -0.00000 -0.00045 -0.00010 -0.00054 -0.04376 D73 -0.01189 0.00000 0.00014 0.00002 0.00016 -0.01174 D74 3.11262 -0.00000 0.00004 0.00004 0.00007 3.11269 D75 -0.00581 0.00000 0.00019 -0.00004 0.00014 -0.00567 D76 -3.13821 0.00000 0.00005 0.00001 0.00006 -3.13814 D77 3.11386 0.00000 0.00042 -0.00011 0.00032 3.11417 D78 -0.01854 0.00000 0.00029 -0.00006 0.00023 -0.01830 D79 -0.00478 -0.00000 -0.00001 0.00001 -0.00000 -0.00478 D80 -3.13782 -0.00000 0.00004 -0.00003 0.00001 -3.13782 D81 3.12759 -0.00000 0.00012 -0.00004 0.00008 3.12767 D82 -0.00546 -0.00000 0.00017 -0.00009 0.00009 -0.00537 D83 0.00698 0.00000 -0.00010 0.00004 -0.00006 0.00692 D84 -3.12928 -0.00000 -0.00015 0.00002 -0.00013 -3.12941 D85 3.14001 0.00000 -0.00015 0.00008 -0.00007 3.13994 D86 0.00375 -0.00000 -0.00020 0.00006 -0.00014 0.00362 D87 0.00142 -0.00000 0.00003 -0.00005 -0.00002 0.00141 D88 -3.12278 0.00000 0.00013 -0.00007 0.00006 -3.12271 D89 3.13769 0.00000 0.00009 -0.00003 0.00005 3.13775 D90 0.01350 0.00000 0.00019 -0.00005 0.00013 0.01363 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.043031 0.001800 NO RMS Displacement 0.007592 0.001200 NO Predicted change in Energy=-4.580883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.022754 -0.017668 -0.139020 2 6 0 0.054883 -0.116536 1.689846 3 6 0 1.294864 0.004447 2.339919 4 6 0 1.386324 -0.148743 3.721779 5 6 0 0.240723 -0.427518 4.471928 6 6 0 -0.993686 -0.555807 3.835051 7 6 0 -1.087204 -0.403427 2.450066 8 1 0 -2.051337 -0.509080 1.962656 9 1 0 -1.886180 -0.776730 4.414399 10 1 0 0.312190 -0.546633 5.549836 11 1 0 2.350398 -0.052075 4.213772 12 1 0 2.190077 0.216724 1.761692 13 6 0 -1.740683 0.111610 -0.622332 14 6 0 -2.551100 1.220319 -0.336035 15 6 0 -3.883527 1.241072 -0.747140 16 6 0 -4.415865 0.157317 -1.450704 17 6 0 -3.612743 -0.945274 -1.745576 18 6 0 -2.278778 -0.969096 -1.334666 19 1 0 -1.637455 -1.813835 -1.567673 20 1 0 -4.022643 -1.786097 -2.298754 21 1 0 -5.453816 0.176741 -1.772561 22 1 0 -4.504824 2.104317 -0.523735 23 1 0 -2.143494 2.074103 0.198341 24 6 0 0.791079 1.594495 -0.544669 25 6 0 0.662350 2.740436 0.254427 26 6 0 1.249425 3.942974 -0.141211 27 6 0 1.974378 4.008301 -1.333166 28 6 0 2.116803 2.868318 -2.126824 29 6 0 1.528776 1.665354 -1.734980 30 1 0 1.647069 0.767747 -2.334852 31 1 0 2.690065 2.914465 -3.048896 32 1 0 2.434026 4.944742 -1.638252 33 1 0 1.148180 4.825757 0.484574 34 1 0 0.121772 2.692309 1.196000 35 8 0 0.703046 -1.162079 -0.839073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831818 0.000000 3 C 2.786376 1.405270 0.000000 4 C 4.096617 2.429511 1.393330 0.000000 5 C 4.634256 2.805571 2.417285 1.397441 0.000000 6 C 4.137147 2.427831 2.790477 2.417225 1.394931 7 C 2.843270 1.401644 2.419243 2.792930 2.419069 8 H 2.993390 2.159787 3.406332 3.878385 3.399505 9 H 4.995381 3.409806 3.877208 3.403436 2.156148 10 H 5.720722 3.892392 3.401896 2.157283 1.086821 11 H 4.936184 3.412294 2.151435 1.086666 2.158317 12 H 2.892220 2.162239 1.086654 2.149774 3.400060 13 C 1.833034 2.936371 4.242754 5.358849 5.492551 14 C 2.862893 3.561253 4.840508 5.817516 5.798806 15 C 4.148888 4.826290 6.154259 7.047989 6.858010 16 C 4.631682 5.470433 6.855991 7.779052 7.556680 17 C 4.081460 5.093173 6.455838 7.450980 7.333118 18 C 2.762577 3.914141 5.217401 6.298697 6.352773 19 H 2.832589 4.044288 5.212861 6.316175 6.475045 20 H 4.914980 5.943280 7.280056 8.257401 8.115674 21 H 5.718311 6.513067 7.904863 8.779591 8.472694 22 H 5.014956 5.533810 6.800466 7.603044 7.340779 23 H 3.030173 3.443305 4.548861 5.460337 5.496012 24 C 1.831378 2.909066 3.332102 4.647125 5.436697 25 C 2.858500 3.254493 3.497855 4.570998 5.291599 26 C 4.146253 4.610783 4.655112 5.628817 6.434263 27 C 4.630685 5.462356 5.475778 6.571095 7.508739 28 C 4.082318 5.265722 5.369277 6.621360 7.610896 29 C 2.765457 4.132423 4.406601 5.752170 6.675695 30 H 2.841998 4.417602 4.749754 6.131127 7.052569 31 H 4.917248 6.211829 6.281252 7.544868 8.586671 32 H 5.717293 6.507924 6.444382 7.468012 8.426509 33 H 5.011409 5.203291 5.168062 5.939854 6.657280 34 H 3.022592 2.852712 3.147904 4.006273 4.525392 35 O 1.504176 2.812242 3.437589 4.721767 5.381454 6 7 8 9 10 6 C 0.000000 7 C 1.396477 0.000000 8 H 2.150970 1.085488 0.000000 9 H 1.086737 2.153212 2.471832 0.000000 10 H 2.155431 3.404024 4.295990 2.484954 0.000000 11 H 3.402951 3.879590 4.965043 4.302787 2.486754 12 H 3.877108 3.405733 4.307757 4.963837 4.296418 13 C 4.568558 3.183070 2.676551 5.116540 6.537831 14 C 4.793551 3.541455 2.919686 5.195858 6.779678 15 C 5.707577 4.554770 3.709844 5.890874 7.775078 16 C 6.337118 5.158530 4.205485 6.455321 8.476887 17 C 6.176936 4.927003 4.047127 6.399587 8.293795 18 C 5.343056 4.007996 3.337016 5.765664 7.368036 19 H 5.584488 4.293513 3.786411 6.076400 7.487713 20 H 6.950667 5.751511 4.865844 7.116861 9.051376 21 H 7.202410 6.102006 5.098928 7.205248 9.348133 22 H 6.197045 5.178069 4.362519 6.288313 8.192644 23 H 4.632942 3.510580 3.129558 5.095940 6.444931 24 C 5.195299 4.060552 4.334863 6.114146 6.477403 25 C 5.140870 4.214931 4.565248 6.014219 6.242498 26 C 6.409465 5.573666 5.928075 7.270571 7.309103 27 C 7.506727 6.568826 6.890251 8.416349 8.419382 28 C 7.546107 6.474403 6.745669 8.491045 8.593580 29 C 6.505506 5.351431 5.587297 7.445841 7.709831 30 H 6.840548 5.634123 5.811805 7.773137 8.104184 31 H 8.544094 7.450822 7.701767 9.500932 9.569309 32 H 8.483059 7.597126 7.926487 9.382643 9.291178 33 H 6.691377 6.017015 6.393913 7.485902 7.430904 34 H 4.331177 3.552167 3.944497 5.140447 5.429815 35 O 5.009381 3.820861 3.982803 5.869544 6.430373 11 12 13 14 15 11 H 0.000000 12 H 2.471973 0.000000 13 C 6.336533 4.598423 0.000000 14 C 6.807674 5.280760 1.402846 0.000000 15 C 8.071227 6.650729 2.425498 1.394560 0.000000 16 C 8.826803 7.345849 2.800873 2.418637 1.397466 17 C 8.477658 6.879236 2.425549 2.793507 2.418742 18 C 7.283912 5.564555 1.401745 2.421768 2.793788 19 H 7.240986 5.464233 2.147479 3.399672 3.879507 20 H 9.275532 7.687419 3.408669 3.880237 3.404499 21 H 9.838410 8.421499 3.887753 3.402708 2.156409 22 H 8.607442 7.321740 3.408970 2.152607 1.086789 23 H 6.390570 4.967269 2.164980 1.086576 2.148392 24 C 5.271189 3.028985 2.935098 3.369525 4.692317 25 C 5.130696 3.312841 3.667969 3.603562 4.890421 26 C 6.011525 4.288450 4.883807 4.679188 5.832205 27 C 6.884516 4.899053 5.430577 5.408056 6.505077 28 C 6.984728 4.707109 4.974247 5.264232 6.368313 29 C 6.245981 3.842208 3.787013 4.335953 5.518049 30 H 6.637112 4.168952 3.852286 4.671693 5.773419 31 H 7.852521 5.538010 5.777174 6.139996 7.163130 32 H 7.695541 5.828660 6.466796 6.357560 7.377176 33 H 6.256636 4.894871 5.638613 5.230417 6.299616 34 H 4.648157 3.275120 3.665390 3.414401 4.682339 35 O 5.429284 3.297929 2.764249 4.064275 5.178826 16 17 18 19 20 16 C 0.000000 17 C 1.395587 0.000000 18 C 2.418556 1.396022 0.000000 19 H 3.408620 2.165135 1.085897 0.000000 20 H 2.156542 1.086741 2.153607 2.494869 0.000000 21 H 1.086881 2.156200 3.403757 4.309175 2.485532 22 H 2.158238 3.404219 3.880561 4.966239 4.303314 23 H 3.399571 3.879967 3.410200 4.300110 4.966671 24 C 5.477102 5.223624 4.076777 4.308251 6.138170 25 C 5.947120 5.988396 4.993603 5.417613 6.996955 26 C 6.938406 7.078816 6.164493 6.596190 8.079105 27 C 7.461843 7.478229 6.547046 6.855479 8.394740 28 C 7.105098 6.893224 5.888496 6.027409 7.706227 29 C 6.139523 5.766343 4.647370 4.707204 6.561144 30 H 6.157396 5.563031 4.407865 4.247497 6.218445 31 H 7.787832 7.504773 6.535291 6.578622 8.229121 32 H 8.359164 8.441992 7.568101 7.890520 9.350349 33 H 7.516531 7.806713 6.973808 7.487033 8.843129 34 H 5.832785 5.985941 5.056955 5.571185 7.031757 35 O 5.321480 4.415290 3.028883 2.536452 4.985199 21 22 23 24 25 21 H 0.000000 22 H 2.485096 0.000000 23 H 4.294493 2.469450 0.000000 24 C 6.520465 5.320427 3.064931 0.000000 25 C 6.934601 5.264016 2.884424 1.402963 0.000000 26 C 7.859978 6.052963 3.888428 2.426564 1.395452 27 C 8.369707 6.801499 4.800365 2.801496 2.418543 28 C 8.042659 6.855620 4.918058 2.425569 2.793231 29 C 7.139606 6.169613 4.170176 1.402162 2.421618 30 H 7.147589 6.550752 4.742573 2.149648 3.400814 31 H 8.686021 7.668064 5.883370 3.408757 3.879930 32 H 9.217913 7.580092 5.706779 3.888361 3.402945 33 H 8.384174 6.354477 4.299843 3.409973 2.153501 34 H 6.799090 4.970776 2.551261 2.164046 1.086784 35 O 6.369520 6.155541 4.433045 2.773648 4.053026 26 27 28 29 30 26 C 0.000000 27 C 1.396632 0.000000 28 C 2.418654 1.396330 0.000000 29 C 2.793866 2.418556 1.395149 0.000000 30 H 3.879722 3.407593 2.162481 1.086066 0.000000 31 H 3.404101 2.156946 1.086727 2.152962 2.491204 32 H 2.155910 1.086865 2.156587 3.403413 4.307184 33 H 1.086814 2.157549 3.404291 3.880647 4.966437 34 H 2.150325 3.400098 3.879727 3.409536 4.300859 35 O 5.181419 5.347265 4.461066 3.078775 2.617779 31 32 33 34 35 31 H 0.000000 32 H 2.485457 0.000000 33 H 4.303005 2.484742 0.000000 34 H 4.966349 4.295690 2.472093 0.000000 35 O 5.044777 6.397518 6.148526 4.397238 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.015759 0.023656 0.919170 2 6 0 -0.475590 -1.617829 0.271359 3 6 0 -1.790909 -2.055998 0.500983 4 6 0 -2.190573 -3.330601 0.104721 5 6 0 -1.280725 -4.185124 -0.523615 6 6 0 0.028929 -3.761701 -0.750227 7 6 0 0.431576 -2.484881 -0.353042 8 1 0 1.453859 -2.165557 -0.529829 9 1 0 0.740608 -4.424825 -1.234765 10 1 0 -1.592737 -5.179176 -0.832953 11 1 0 -3.210555 -3.658290 0.286653 12 1 0 -2.501910 -1.397896 0.993117 13 6 0 1.647691 0.408324 0.178331 14 6 0 1.848632 0.651305 -1.188622 15 6 0 3.124320 0.944644 -1.669633 16 6 0 4.208195 1.001835 -0.789375 17 6 0 4.013630 0.768893 0.572810 18 6 0 2.737841 0.474320 1.057028 19 1 0 2.567856 0.303513 2.115849 20 1 0 4.853821 0.819828 1.260189 21 1 0 5.201117 1.233330 -1.165974 22 1 0 3.272116 1.133947 -2.729553 23 1 0 1.010556 0.622936 -1.879614 24 6 0 -1.177483 1.204015 0.186455 25 6 0 -1.730854 1.056321 -1.094276 26 6 0 -2.607662 2.018732 -1.596531 27 6 0 -2.943308 3.131169 -0.821673 28 6 0 -2.405790 3.277788 0.458685 29 6 0 -1.526940 2.318426 0.962358 30 1 0 -1.115981 2.412375 1.963270 31 1 0 -2.674671 4.136920 1.067431 32 1 0 -3.629100 3.878136 -1.212830 33 1 0 -3.034926 1.895944 -2.588263 34 1 0 -1.495275 0.181065 -1.693885 35 8 0 0.056619 0.116886 2.419898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3305156 0.3190945 0.2037508 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.7418327488 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.84D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999961 0.000229 0.000044 -0.008858 Ang= 1.02 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55039139 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0080 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 -0.000018065 -0.000003871 0.000084261 2 6 0.000111469 0.000006367 -0.000048571 3 6 -0.000008009 0.000012041 0.000025763 4 6 0.000008612 0.000001312 -0.000004413 5 6 -0.000011041 -0.000001759 0.000005003 6 6 -0.000007073 -0.000011332 0.000019053 7 6 -0.000018783 -0.000014971 -0.000029121 8 1 0.000002381 0.000011208 0.000007945 9 1 -0.000000481 0.000003684 0.000001483 10 1 0.000004865 0.000002332 0.000001341 11 1 -0.000002671 -0.000000034 0.000005482 12 1 -0.000001094 -0.000000869 -0.000002481 13 6 -0.000028904 -0.000031918 -0.000088535 14 6 0.000025988 0.000030598 0.000020644 15 6 0.000005856 0.000024284 0.000012206 16 6 0.000005343 -0.000021769 -0.000010833 17 6 -0.000015174 -0.000000626 -0.000006804 18 6 -0.000020343 0.000010331 -0.000000268 19 1 0.000017970 0.000008788 0.000005077 20 1 -0.000005808 0.000002096 0.000001074 21 1 -0.000001979 0.000001718 -0.000003014 22 1 -0.000004196 -0.000003537 -0.000002121 23 1 -0.000023393 -0.000022619 0.000008672 24 6 -0.000041772 0.000079067 0.000114945 25 6 -0.000022853 -0.000039005 -0.000053636 26 6 0.000019787 0.000028743 -0.000022278 27 6 -0.000001001 0.000014996 0.000019079 28 6 -0.000007153 -0.000021942 -0.000006314 29 6 0.000052334 -0.000027493 -0.000058895 30 1 -0.000008413 0.000000895 0.000012777 31 1 0.000003646 0.000005227 -0.000000297 32 1 -0.000004040 0.000002236 -0.000000639 33 1 -0.000002271 -0.000001688 0.000003441 34 1 0.000007573 0.000005724 0.000010187 35 8 -0.000011309 -0.000048218 -0.000020215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114945 RMS 0.000027697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077679 RMS 0.000017410 Search for a local minimum. Step number 20 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.64D-07 DEPred=-4.58D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 2.91D-02 DXMaxT set to 1.53D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00044 0.00326 0.00598 0.01371 0.01403 Eigenvalues --- 0.01547 0.01747 0.01759 0.01760 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01766 0.01767 0.01774 0.01780 Eigenvalues --- 0.01809 0.01863 0.01943 0.02139 0.02451 Eigenvalues --- 0.07623 0.08518 0.09203 0.15239 0.15714 Eigenvalues --- 0.15850 0.15979 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16014 Eigenvalues --- 0.16027 0.16082 0.16136 0.16701 0.18898 Eigenvalues --- 0.21155 0.21971 0.22006 0.22011 0.22017 Eigenvalues --- 0.22067 0.22083 0.23216 0.23518 0.23590 Eigenvalues --- 0.23681 0.24226 0.24485 0.26986 0.31106 Eigenvalues --- 0.34809 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34829 0.34837 0.34916 0.35015 0.35649 Eigenvalues --- 0.38266 0.38291 0.38516 0.38537 0.38702 Eigenvalues --- 0.39672 0.41528 0.41648 0.41772 0.41781 Eigenvalues --- 0.41790 0.41790 0.41810 0.41865 0.41964 Eigenvalues --- 0.42241 0.45629 0.49047 0.70564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.12190722D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.45022 -1.45022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01105470 RMS(Int)= 0.00004304 Iteration 2 RMS(Cart)= 0.00007459 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46163 -0.00002 0.00008 -0.00010 -0.00001 3.46162 R2 3.46393 0.00006 -0.00017 0.00015 -0.00002 3.46391 R3 3.46080 0.00004 -0.00013 0.00013 0.00000 3.46080 R4 2.84248 0.00004 -0.00010 0.00003 -0.00008 2.84240 R5 2.65558 0.00001 0.00006 0.00002 0.00008 2.65566 R6 2.64872 0.00002 0.00005 0.00001 0.00006 2.64878 R7 2.63301 0.00001 0.00008 -0.00000 0.00007 2.63309 R8 2.05348 0.00000 -0.00001 0.00000 -0.00001 2.05347 R9 2.64078 0.00001 -0.00004 0.00002 -0.00002 2.64076 R10 2.05350 0.00000 0.00000 -0.00000 0.00000 2.05350 R11 2.63604 0.00000 0.00009 -0.00001 0.00008 2.63612 R12 2.05379 0.00000 0.00000 0.00000 0.00000 2.05380 R13 2.63896 0.00002 -0.00011 0.00003 -0.00008 2.63888 R14 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R15 2.05127 -0.00001 0.00003 -0.00003 0.00000 2.05128 R16 2.65100 0.00002 -0.00014 0.00002 -0.00011 2.65088 R17 2.64891 -0.00001 0.00015 -0.00002 0.00013 2.64904 R18 2.63534 0.00000 0.00001 -0.00000 0.00001 2.63535 R19 2.05333 -0.00002 0.00005 -0.00005 -0.00000 2.05333 R20 2.64083 0.00002 -0.00002 0.00003 0.00001 2.64083 R21 2.05373 -0.00000 0.00001 -0.00000 0.00001 2.05374 R22 2.63728 -0.00001 0.00007 -0.00001 0.00006 2.63734 R23 2.05391 0.00000 -0.00001 0.00001 -0.00000 2.05391 R24 2.63810 0.00001 0.00001 0.00002 0.00002 2.63812 R25 2.05364 -0.00000 0.00001 -0.00000 0.00001 2.05366 R26 2.05205 0.00000 -0.00001 0.00001 -0.00000 2.05205 R27 2.65122 -0.00003 0.00031 -0.00010 0.00021 2.65143 R28 2.64970 0.00006 -0.00019 0.00012 -0.00008 2.64963 R29 2.63702 0.00003 -0.00016 0.00006 -0.00010 2.63692 R30 2.05372 0.00000 -0.00004 0.00001 -0.00003 2.05370 R31 2.63925 -0.00001 0.00018 -0.00003 0.00015 2.63940 R32 2.05378 0.00000 0.00001 0.00000 0.00001 2.05379 R33 2.63868 0.00002 -0.00015 0.00005 -0.00010 2.63859 R34 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R35 2.63645 -0.00000 0.00018 -0.00003 0.00015 2.63660 R36 2.05362 0.00000 -0.00001 0.00001 -0.00000 2.05361 R37 2.05237 -0.00001 0.00003 -0.00001 0.00001 2.05238 A1 1.85868 0.00008 -0.00130 0.00054 -0.00076 1.85791 A2 1.83516 -0.00001 0.00041 0.00002 0.00043 1.83559 A3 1.99946 -0.00002 0.00089 -0.00013 0.00076 2.00023 A4 1.85784 -0.00004 0.00022 -0.00031 -0.00009 1.85775 A5 1.94555 -0.00003 -0.00018 -0.00010 -0.00029 1.94526 A6 1.95727 0.00003 -0.00009 0.00000 -0.00009 1.95718 A7 2.06313 0.00006 0.00117 -0.00002 0.00115 2.06427 A8 2.13917 -0.00005 -0.00126 0.00005 -0.00121 2.13795 A9 2.07796 -0.00001 -0.00014 -0.00002 -0.00016 2.07780 A10 2.10278 0.00000 0.00011 -0.00000 0.00011 2.10289 A11 2.09161 -0.00000 0.00008 -0.00001 0.00007 2.09168 A12 2.08879 0.00000 -0.00019 0.00001 -0.00018 2.08861 A13 2.09498 0.00000 -0.00006 0.00001 -0.00004 2.09494 A14 2.09149 0.00000 -0.00004 0.00001 -0.00002 2.09147 A15 2.09672 -0.00001 0.00009 -0.00003 0.00006 2.09678 A16 2.09291 0.00000 -0.00003 -0.00000 -0.00003 2.09287 A17 2.09481 -0.00001 0.00010 -0.00002 0.00008 2.09488 A18 2.09547 0.00000 -0.00007 0.00002 -0.00005 2.09542 A19 2.09674 -0.00001 0.00005 -0.00002 0.00003 2.09678 A20 2.09677 0.00000 -0.00001 0.00001 0.00000 2.09677 A21 2.08967 0.00000 -0.00004 0.00000 -0.00004 2.08964 A22 2.10097 0.00001 0.00006 0.00002 0.00009 2.10106 A23 2.09452 0.00000 -0.00005 0.00003 -0.00002 2.09450 A24 2.08770 -0.00001 -0.00001 -0.00006 -0.00007 2.08763 A25 2.16240 -0.00003 0.00025 0.00001 0.00026 2.16266 A26 2.03635 0.00003 -0.00015 -0.00002 -0.00016 2.03618 A27 2.08434 0.00000 -0.00010 0.00000 -0.00010 2.08424 A28 2.09851 -0.00001 0.00010 -0.00001 0.00009 2.09859 A29 2.09979 0.00001 -0.00003 0.00006 0.00003 2.09982 A30 2.08484 -0.00001 -0.00007 -0.00005 -0.00012 2.08472 A31 2.09536 -0.00000 0.00003 -0.00000 0.00002 2.09538 A32 2.09143 0.00001 -0.00015 0.00003 -0.00012 2.09131 A33 2.09638 -0.00001 0.00012 -0.00002 0.00010 2.09648 A34 2.09423 0.00001 -0.00007 0.00002 -0.00005 2.09418 A35 2.09325 -0.00000 0.00006 -0.00002 0.00004 2.09329 A36 2.09568 -0.00000 0.00001 0.00000 0.00001 2.09570 A37 2.09576 -0.00001 0.00002 -0.00002 -0.00001 2.09575 A38 2.09644 -0.00000 0.00003 -0.00001 0.00002 2.09645 A39 2.09098 0.00001 -0.00004 0.00004 -0.00001 2.09098 A40 2.09813 0.00001 0.00003 0.00002 0.00005 2.09818 A41 2.07383 -0.00002 0.00005 -0.00011 -0.00006 2.07376 A42 2.11117 0.00002 -0.00007 0.00009 0.00002 2.11119 A43 2.15841 0.00008 0.00000 0.00029 0.00029 2.15870 A44 2.04120 -0.00007 0.00014 -0.00028 -0.00014 2.04105 A45 2.08348 -0.00000 -0.00016 -0.00000 -0.00016 2.08332 A46 2.09878 0.00000 0.00005 0.00000 0.00005 2.09883 A47 2.09780 0.00001 -0.00004 0.00005 0.00001 2.09781 A48 2.08640 -0.00001 -0.00000 -0.00005 -0.00006 2.08634 A49 2.09515 0.00001 0.00004 0.00002 0.00006 2.09521 A50 2.09155 -0.00001 0.00006 -0.00005 0.00001 2.09156 A51 2.09645 0.00000 -0.00010 0.00003 -0.00007 2.09637 A52 2.09422 -0.00000 -0.00006 -0.00001 -0.00007 2.09415 A53 2.09369 -0.00000 -0.00005 0.00001 -0.00004 2.09365 A54 2.09524 0.00000 0.00011 -0.00000 0.00011 2.09535 A55 2.09592 -0.00000 -0.00000 -0.00001 -0.00001 2.09591 A56 2.09602 -0.00001 0.00018 -0.00003 0.00015 2.09617 A57 2.09123 0.00001 -0.00018 0.00004 -0.00014 2.09109 A58 2.09873 -0.00000 0.00013 -0.00000 0.00013 2.09886 A59 2.07650 -0.00001 0.00017 -0.00004 0.00013 2.07663 A60 2.10783 0.00001 -0.00030 0.00004 -0.00026 2.10757 D1 -2.95673 0.00001 0.01456 -0.00030 0.01426 -2.94247 D2 0.26793 0.00001 0.01787 -0.00043 0.01744 0.28537 D3 -0.98959 -0.00001 0.01444 -0.00042 0.01402 -0.97557 D4 2.23508 -0.00001 0.01775 -0.00055 0.01720 2.25228 D5 1.16723 0.00001 0.01518 -0.00049 0.01470 1.18192 D6 -1.89129 0.00000 0.01849 -0.00062 0.01788 -1.87341 D7 1.17165 -0.00002 -0.00401 -0.00202 -0.00603 1.16562 D8 -1.98525 -0.00002 -0.00348 -0.00223 -0.00571 -1.99096 D9 -0.77982 -0.00002 -0.00400 -0.00214 -0.00614 -0.78596 D10 2.34647 -0.00002 -0.00347 -0.00235 -0.00582 2.34065 D11 -2.91918 -0.00001 -0.00392 -0.00187 -0.00579 -2.92497 D12 0.20711 -0.00001 -0.00339 -0.00208 -0.00548 0.20163 D13 -0.58937 -0.00004 -0.00073 -0.00080 -0.00153 -0.59090 D14 2.56778 -0.00004 0.00020 -0.00067 -0.00047 2.56731 D15 1.37837 0.00002 -0.00193 -0.00031 -0.00224 1.37613 D16 -1.74767 0.00003 -0.00099 -0.00019 -0.00118 -1.74885 D17 -2.77285 -0.00003 -0.00207 -0.00065 -0.00272 -2.77557 D18 0.38430 -0.00002 -0.00113 -0.00053 -0.00166 0.38264 D19 -3.06975 0.00000 0.00301 -0.00015 0.00286 -3.06688 D20 0.06937 0.00000 0.00377 -0.00018 0.00360 0.07297 D21 -0.00824 0.00000 -0.00024 -0.00002 -0.00026 -0.00850 D22 3.13088 0.00000 0.00052 -0.00005 0.00047 3.13135 D23 3.06677 0.00000 -0.00307 0.00010 -0.00297 3.06380 D24 -0.07412 -0.00000 -0.00350 0.00010 -0.00340 -0.07751 D25 0.00892 -0.00000 0.00021 -0.00003 0.00018 0.00910 D26 -3.13196 -0.00001 -0.00022 -0.00003 -0.00025 -3.13221 D27 0.00230 -0.00000 0.00021 0.00002 0.00024 0.00254 D28 -3.14058 0.00000 0.00023 0.00001 0.00024 -3.14034 D29 -3.13682 0.00000 -0.00055 0.00005 -0.00050 -3.13732 D30 0.00348 0.00000 -0.00053 0.00004 -0.00049 0.00299 D31 0.00305 -0.00000 -0.00014 0.00002 -0.00012 0.00293 D32 -3.14122 0.00000 -0.00013 -0.00003 -0.00016 -3.14138 D33 -3.13725 -0.00000 -0.00017 0.00004 -0.00013 -3.13738 D34 0.00167 0.00000 -0.00015 -0.00001 -0.00017 0.00150 D35 -0.00237 -0.00000 0.00011 -0.00007 0.00004 -0.00233 D36 3.13707 0.00000 0.00005 -0.00001 0.00004 3.13710 D37 -3.14128 -0.00000 0.00010 -0.00002 0.00007 -3.14121 D38 -0.00185 0.00000 0.00004 0.00004 0.00008 -0.00177 D39 -0.00369 0.00000 -0.00014 0.00008 -0.00007 -0.00376 D40 3.13719 0.00001 0.00028 0.00008 0.00036 3.13755 D41 3.14006 -0.00000 -0.00008 0.00001 -0.00007 3.13999 D42 -0.00224 0.00000 0.00034 0.00001 0.00036 -0.00189 D43 3.13537 -0.00000 0.00043 -0.00035 0.00008 3.13545 D44 0.00508 -0.00001 0.00051 -0.00050 0.00001 0.00509 D45 0.00948 -0.00000 -0.00012 -0.00013 -0.00024 0.00924 D46 -3.12081 -0.00001 -0.00004 -0.00028 -0.00031 -3.12112 D47 -3.13589 0.00000 -0.00055 0.00039 -0.00017 -3.13605 D48 -0.00589 -0.00000 -0.00012 0.00032 0.00020 -0.00569 D49 -0.00888 0.00001 -0.00005 0.00018 0.00014 -0.00874 D50 3.12112 0.00000 0.00039 0.00011 0.00050 3.12162 D51 -0.00354 0.00000 0.00019 -0.00002 0.00017 -0.00336 D52 -3.13924 -0.00000 0.00006 -0.00000 0.00006 -3.13917 D53 3.12685 0.00001 0.00011 0.00013 0.00025 3.12709 D54 -0.00885 0.00001 -0.00001 0.00015 0.00013 -0.00872 D55 -0.00308 0.00000 -0.00011 0.00011 -0.00000 -0.00308 D56 -3.13865 0.00000 -0.00021 0.00008 -0.00013 -3.13878 D57 3.13260 0.00001 0.00002 0.00009 0.00011 3.13271 D58 -0.00296 0.00000 -0.00008 0.00006 -0.00002 -0.00298 D59 0.00368 -0.00000 -0.00005 -0.00005 -0.00010 0.00358 D60 -3.13398 -0.00000 -0.00009 -0.00011 -0.00020 -3.13418 D61 3.13924 -0.00000 0.00004 -0.00002 0.00003 3.13926 D62 0.00158 0.00000 0.00000 -0.00008 -0.00007 0.00150 D63 0.00234 -0.00000 0.00013 -0.00010 0.00003 0.00237 D64 -3.12741 0.00000 -0.00031 -0.00002 -0.00034 -3.12774 D65 3.14001 -0.00000 0.00017 -0.00004 0.00013 3.14014 D66 0.01026 0.00000 -0.00027 0.00003 -0.00024 0.01003 D67 -3.11181 0.00001 0.00064 0.00016 0.00080 -3.11101 D68 0.05168 0.00001 0.00039 0.00021 0.00060 0.05228 D69 0.01387 0.00000 -0.00032 0.00004 -0.00028 0.01359 D70 -3.10583 0.00000 -0.00057 0.00009 -0.00049 -3.10631 D71 3.11500 -0.00001 -0.00067 -0.00021 -0.00088 3.11411 D72 -0.04376 -0.00000 -0.00079 -0.00012 -0.00091 -0.04466 D73 -0.01174 -0.00000 0.00023 -0.00010 0.00012 -0.01161 D74 3.11269 0.00000 0.00011 -0.00000 0.00010 3.11280 D75 -0.00567 0.00000 0.00021 0.00003 0.00024 -0.00543 D76 -3.13814 0.00000 0.00009 0.00002 0.00011 -3.13804 D77 3.11417 -0.00000 0.00046 -0.00002 0.00044 3.11462 D78 -0.01830 -0.00000 0.00034 -0.00003 0.00031 -0.01800 D79 -0.00478 -0.00000 -0.00000 -0.00004 -0.00004 -0.00483 D80 -3.13782 -0.00000 0.00001 -0.00006 -0.00005 -3.13787 D81 3.12767 -0.00000 0.00012 -0.00002 0.00009 3.12776 D82 -0.00537 -0.00000 0.00013 -0.00004 0.00008 -0.00528 D83 0.00692 0.00000 -0.00009 -0.00003 -0.00012 0.00680 D84 -3.12941 0.00000 -0.00019 0.00001 -0.00018 -3.12959 D85 3.13994 0.00000 -0.00010 -0.00000 -0.00011 3.13984 D86 0.00362 0.00000 -0.00020 0.00003 -0.00017 0.00345 D87 0.00141 0.00000 -0.00002 0.00010 0.00007 0.00148 D88 -3.12271 -0.00000 0.00009 -0.00000 0.00009 -3.12262 D89 3.13775 0.00000 0.00008 0.00006 0.00014 3.13788 D90 0.01363 -0.00000 0.00019 -0.00004 0.00016 0.01378 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.059964 0.001800 NO RMS Displacement 0.011053 0.001200 NO Predicted change in Energy=-5.611088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.022163 -0.017995 -0.137907 2 6 0 0.053565 -0.115266 1.691049 3 6 0 1.290525 0.021598 2.343816 4 6 0 1.381588 -0.133096 3.725574 5 6 0 0.238634 -0.429549 4.472957 6 6 0 -0.992677 -0.573812 3.833417 7 6 0 -1.085740 -0.419851 2.448618 8 1 0 -2.047478 -0.537688 1.959271 9 1 0 -1.883083 -0.808461 4.410579 10 1 0 0.309682 -0.550000 5.550745 11 1 0 2.343301 -0.023803 4.219548 12 1 0 2.183736 0.248132 1.767918 13 6 0 -1.741276 0.113650 -0.620532 14 6 0 -2.551952 1.220708 -0.328920 15 6 0 -3.884393 1.243215 -0.739904 16 6 0 -4.416631 0.162711 -1.448532 17 6 0 -3.613318 -0.938389 -1.748569 18 6 0 -2.279304 -0.963858 -1.337877 19 1 0 -1.637913 -1.807523 -1.574558 20 1 0 -4.023129 -1.776773 -2.305514 21 1 0 -5.454621 0.183437 -1.770182 22 1 0 -4.505726 2.105339 -0.512293 23 1 0 -2.144626 2.071994 0.209638 24 6 0 0.792736 1.592602 -0.545514 25 6 0 0.664214 2.740508 0.250988 26 6 0 1.252394 3.941730 -0.146818 27 6 0 1.978114 4.004106 -1.338555 28 6 0 2.120150 2.862384 -2.129689 29 6 0 1.531112 1.660580 -1.735524 30 1 0 1.649314 0.761732 -2.333569 31 1 0 2.693785 2.906044 -3.051648 32 1 0 2.438561 4.939621 -1.645277 33 1 0 1.151369 4.825938 0.476995 34 1 0 0.122743 2.694925 1.192159 35 8 0 0.700029 -1.163937 -0.837721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831810 0.000000 3 C 2.787339 1.405314 0.000000 4 C 4.097288 2.429661 1.393369 0.000000 5 C 4.634253 2.805715 2.417282 1.397431 0.000000 6 C 4.136453 2.427885 2.790419 2.417229 1.394973 7 C 2.842367 1.401676 2.419193 2.792947 2.419093 8 H 2.991931 2.159806 3.406309 3.878404 3.399503 9 H 4.994349 3.409833 3.877151 3.403444 2.156188 10 H 5.720704 3.892537 3.401937 2.157323 1.086822 11 H 4.937117 3.412413 2.151457 1.086668 2.158349 12 H 2.894027 2.162313 1.086647 2.149695 3.399987 13 C 1.833024 2.935518 4.241185 5.357406 5.491697 14 C 2.863030 3.557221 4.831771 5.808996 5.793853 15 C 4.149004 4.823123 6.146662 7.040261 6.853569 16 C 4.631770 5.469634 6.853718 7.776775 7.555548 17 C 4.081432 5.094560 6.458860 7.454115 7.335110 18 C 2.762488 3.916220 5.222037 6.303240 6.355415 19 H 2.832354 4.048336 5.222555 6.325543 6.480176 20 H 4.914896 5.945801 7.285967 8.263574 8.119440 21 H 5.718397 6.512254 7.902415 8.777089 8.471463 22 H 5.015027 5.529280 6.789394 7.591481 7.333985 23 H 3.030481 3.436674 4.534215 5.445954 5.487580 24 C 1.831379 2.909536 3.326270 4.644025 5.438858 25 C 2.858813 3.256089 3.487788 4.565629 5.296735 26 C 4.146441 4.612393 4.644583 5.622839 6.440351 27 C 4.630831 5.463663 5.467449 6.566405 7.513771 28 C 4.082319 5.266424 5.363822 6.618344 7.613926 29 C 2.765307 4.132575 4.402858 5.750062 6.677153 30 H 2.841923 4.417363 4.749153 6.130710 7.052515 31 H 4.917058 6.212267 6.276958 7.542478 8.589158 32 H 5.717438 6.509314 6.435666 7.462954 8.432108 33 H 5.011676 5.205247 5.156168 5.932813 6.664904 34 H 3.023099 2.854970 3.136353 4.000073 4.532042 35 O 1.504136 2.812882 3.446208 4.727665 5.381033 6 7 8 9 10 6 C 0.000000 7 C 1.396436 0.000000 8 H 2.150891 1.085489 0.000000 9 H 1.086738 2.153152 2.471691 0.000000 10 H 2.155441 3.404018 4.295934 2.484955 0.000000 11 H 3.402992 3.879609 4.965065 4.302848 2.486880 12 H 3.877045 3.405735 4.307819 4.963775 4.296379 13 C 4.568442 3.183399 2.678317 5.116881 6.536935 14 C 4.793400 3.543434 2.929550 5.198823 6.774571 15 C 5.707790 4.556854 3.719061 5.894242 7.770338 16 C 6.337579 5.159651 4.209105 6.456874 8.475605 17 C 6.177317 4.926856 4.044811 6.398883 8.295828 18 C 5.343204 4.007254 3.332649 5.764190 7.370702 19 H 5.584314 4.291442 3.777323 6.072898 7.492959 20 H 6.951059 5.750762 4.860753 7.115007 9.055332 21 H 7.202964 6.103225 5.102692 7.207049 9.346716 22 H 6.197141 5.180723 4.374609 6.293104 8.185317 23 H 4.632391 3.513341 3.143420 5.100327 6.436296 24 C 5.201546 4.067365 4.344985 6.122742 6.479850 25 C 5.154008 4.228449 4.584547 6.032089 6.248245 26 C 6.424386 5.588072 5.948946 7.291461 7.316186 27 C 7.518791 6.580370 6.907165 8.433397 8.425319 28 C 7.553527 6.481643 6.756420 8.501534 8.597164 29 C 6.509617 5.355665 5.593764 7.451676 7.711567 30 H 6.840724 5.634356 5.812335 7.773472 8.104176 31 H 8.550060 7.456495 7.710264 9.509475 9.572323 32 H 8.496318 7.609508 7.944697 9.401619 9.297892 33 H 6.709679 6.034091 6.418586 7.511819 7.439898 34 H 4.347993 3.569446 3.968388 5.162875 5.437073 35 O 5.003302 3.813483 3.970409 5.860331 6.429758 11 12 13 14 15 11 H 0.000000 12 H 2.471821 0.000000 13 C 6.334748 4.596575 0.000000 14 C 6.797122 5.269666 1.402787 0.000000 15 C 8.061369 6.640900 2.425513 1.394566 0.000000 16 C 8.823752 7.342868 2.800985 2.418661 1.397469 17 C 8.481521 6.883267 2.425653 2.793493 2.418735 18 C 7.289524 5.570782 1.401813 2.421707 2.793752 19 H 7.252819 5.477487 2.147499 3.399598 3.879474 20 H 9.283359 7.695340 3.408770 3.880230 3.404513 21 H 9.835009 8.418245 3.887865 3.402742 2.156436 22 H 8.592598 7.307359 3.408919 2.152541 1.086794 23 H 6.372851 4.948680 2.164945 1.086575 2.148323 24 C 5.265247 3.015700 2.934987 3.372263 4.694188 25 C 5.119591 3.289676 3.666922 3.604138 4.890151 26 C 5.998390 4.263365 4.882691 4.680830 5.832694 27 C 6.873857 4.878503 5.430016 5.411854 6.507680 28 C 6.978014 4.693581 4.974305 5.269384 6.372421 29 C 6.241769 3.833410 3.787443 4.340903 5.522060 30 H 6.636416 4.167924 3.853649 4.677597 5.778712 31 H 7.847110 5.527465 5.777332 6.145842 7.168096 32 H 7.683803 5.807315 6.466153 6.361472 7.379896 33 H 6.240784 4.867091 5.637165 5.230848 6.298861 34 H 4.635455 3.250537 3.663796 3.411890 4.679473 35 O 5.438402 3.314315 2.763941 4.064578 5.178887 16 17 18 19 20 16 C 0.000000 17 C 1.395619 0.000000 18 C 2.418588 1.396034 0.000000 19 H 3.408662 2.165155 1.085896 0.000000 20 H 2.156585 1.086748 2.153619 2.494894 0.000000 21 H 1.086881 2.156237 3.403794 4.309228 2.485594 22 H 2.158307 3.404270 3.880531 4.966210 4.303410 23 H 3.399544 3.879953 3.410181 4.300088 4.966666 24 C 5.477001 5.221741 4.074403 4.304397 6.135376 25 C 5.945452 5.985799 4.991104 5.414517 6.993762 26 C 6.936375 7.075050 6.160869 6.591375 8.074181 27 C 7.460642 7.473987 6.542651 6.848823 8.388593 28 C 7.105049 6.889397 5.884071 6.019903 7.700167 29 C 6.140165 5.763677 4.643821 4.700677 6.556667 30 H 6.159368 5.561289 4.404896 4.240641 6.214612 31 H 7.788060 7.500482 6.530296 6.569865 8.222070 32 H 8.357705 8.437234 7.563320 7.883311 9.343409 33 H 7.513719 7.802746 6.970295 7.482765 8.838189 34 H 5.830204 5.983896 5.055453 5.570159 7.029798 35 O 5.321024 4.414236 3.027642 2.534385 4.983794 21 22 23 24 25 21 H 0.000000 22 H 2.485235 0.000000 23 H 4.294462 2.469229 0.000000 24 C 6.520355 5.323318 3.070532 0.000000 25 C 6.932812 5.264439 2.887595 1.403076 0.000000 26 C 7.857743 6.054904 3.893934 2.426654 1.395400 27 C 8.368355 6.806483 4.809048 2.801676 2.418607 28 C 8.042584 6.862312 4.928030 2.425693 2.793247 29 C 7.140282 6.175559 4.178991 1.402121 2.421567 30 H 7.149666 6.557961 4.751702 2.149700 3.400869 31 H 8.686269 7.676094 5.894222 3.408787 3.879945 32 H 9.216247 7.585508 5.715732 3.888542 3.402973 33 H 8.381034 6.354768 4.303402 3.410074 2.153466 34 H 6.796325 4.967444 2.548402 2.164143 1.086771 35 O 6.369036 6.155807 4.433991 2.773533 4.053549 26 27 28 29 30 26 C 0.000000 27 C 1.396709 0.000000 28 C 2.418629 1.396280 0.000000 29 C 2.793800 2.418576 1.395229 0.000000 30 H 3.879666 3.407513 2.162404 1.086074 0.000000 31 H 3.404158 2.156992 1.086725 2.152945 2.490909 32 H 2.155958 1.086866 2.156607 3.403486 4.307135 33 H 1.086818 2.157577 3.404245 3.880585 4.966386 34 H 2.150231 3.400128 3.879736 3.409502 4.300978 35 O 5.181727 5.347243 4.460626 3.078091 2.616660 31 32 33 34 35 31 H 0.000000 32 H 2.485650 0.000000 33 H 4.303065 2.484718 0.000000 34 H 4.966360 4.295662 2.471992 0.000000 35 O 5.043936 6.397504 6.149048 4.398237 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.015040 0.023864 0.918774 2 6 0 -0.449241 -1.625364 0.270684 3 6 0 -1.761791 -2.079455 0.484976 4 6 0 -2.139515 -3.361411 0.090782 5 6 0 -1.210112 -4.207624 -0.519911 6 6 0 0.096971 -3.768432 -0.731082 7 6 0 0.477537 -2.484244 -0.336032 8 1 0 1.497864 -2.152599 -0.501047 9 1 0 0.823803 -4.424981 -1.201886 10 1 0 -1.504842 -5.207464 -0.827544 11 1 0 -3.157625 -3.701204 0.260603 12 1 0 -2.488193 -1.427777 0.962949 13 6 0 1.639882 0.434721 0.176439 14 6 0 1.837241 0.674097 -1.191611 15 6 0 3.107600 0.988326 -1.673545 16 6 0 4.189774 1.069959 -0.793117 17 6 0 3.998715 0.840508 0.570189 18 6 0 2.728226 0.525185 1.055305 19 1 0 2.560818 0.356443 2.114867 20 1 0 4.837458 0.910216 1.257700 21 1 0 5.178518 1.317581 -1.170450 22 1 0 3.252374 1.174714 -2.734404 23 1 0 1.000332 0.626583 -1.882966 24 6 0 -1.197551 1.185057 0.187200 25 6 0 -1.747921 1.030357 -1.094121 26 6 0 -2.639774 1.979246 -1.595468 27 6 0 -2.993463 3.085300 -0.819360 28 6 0 -2.458838 3.238831 0.461344 29 6 0 -1.565053 2.292820 0.964212 30 1 0 -1.156216 2.392218 1.965476 31 1 0 -2.741368 4.092826 1.071131 32 1 0 -3.690929 3.821689 -1.209938 33 1 0 -3.064602 1.850977 -2.587557 34 1 0 -1.497923 0.159968 -1.694948 35 8 0 0.056100 0.118199 2.419387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3304168 0.3192842 0.2036674 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.7315283932 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.85D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 0.000377 0.000098 -0.008126 Ang= 0.93 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55039244 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0080 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 -0.000072090 0.000105781 0.000137979 2 6 0.000240767 -0.000038033 -0.000045279 3 6 -0.000037030 0.000033365 0.000023768 4 6 -0.000020226 -0.000001954 -0.000001778 5 6 -0.000008669 -0.000005855 -0.000010925 6 6 -0.000001037 -0.000017881 0.000014430 7 6 -0.000035122 0.000010255 -0.000024180 8 1 -0.000004914 0.000002762 -0.000003167 9 1 0.000002045 0.000009443 0.000003785 10 1 0.000009415 0.000009790 0.000000195 11 1 -0.000005554 -0.000001618 0.000007275 12 1 -0.000004800 -0.000014713 -0.000005372 13 6 -0.000076653 -0.000144876 -0.000158644 14 6 0.000022537 0.000065774 0.000028072 15 6 0.000026459 0.000032345 0.000016637 16 6 0.000028072 -0.000042934 -0.000014476 17 6 -0.000029855 0.000024006 0.000000814 18 6 -0.000019895 0.000042587 0.000020502 19 1 0.000023597 0.000013671 0.000008695 20 1 -0.000005582 0.000006250 0.000001824 21 1 -0.000001831 0.000003287 -0.000002949 22 1 -0.000012080 -0.000012679 -0.000006491 23 1 -0.000024421 -0.000024096 0.000020154 24 6 -0.000053431 0.000138867 0.000153146 25 6 -0.000045706 -0.000094451 -0.000090123 26 6 0.000051415 0.000052810 -0.000061221 27 6 -0.000020708 0.000016352 0.000063651 28 6 -0.000032657 -0.000071777 0.000007910 29 6 0.000109389 -0.000004587 -0.000097826 30 1 -0.000027420 -0.000003492 0.000025961 31 1 0.000009395 0.000015558 0.000004287 32 1 -0.000006674 -0.000000432 -0.000005309 33 1 -0.000005581 -0.000005533 0.000003913 34 1 0.000016468 0.000006816 0.000018076 35 8 0.000012379 -0.000104807 -0.000033334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240767 RMS 0.000052961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113887 RMS 0.000027855 Search for a local minimum. Step number 21 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.05D-06 DEPred=-5.61D-07 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 2.5663D+00 1.2766D-01 Trust test= 1.88D+00 RLast= 4.26D-02 DXMaxT set to 1.53D+00 ITU= 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00024 0.00305 0.00571 0.01363 0.01403 Eigenvalues --- 0.01568 0.01744 0.01757 0.01761 0.01763 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01767 0.01767 0.01783 Eigenvalues --- 0.01814 0.01879 0.02035 0.02122 0.02459 Eigenvalues --- 0.07782 0.08515 0.09106 0.14939 0.15697 Eigenvalues --- 0.15783 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16013 0.16017 Eigenvalues --- 0.16032 0.16090 0.16158 0.16520 0.18978 Eigenvalues --- 0.21472 0.21933 0.22006 0.22011 0.22019 Eigenvalues --- 0.22062 0.22089 0.23207 0.23465 0.23594 Eigenvalues --- 0.23742 0.24279 0.24579 0.26575 0.30698 Eigenvalues --- 0.34803 0.34809 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34829 0.34832 0.34860 0.35027 0.35598 Eigenvalues --- 0.38266 0.38285 0.38496 0.38563 0.38705 Eigenvalues --- 0.39496 0.41462 0.41678 0.41778 0.41787 Eigenvalues --- 0.41789 0.41790 0.41807 0.41865 0.41980 Eigenvalues --- 0.42216 0.45257 0.55306 0.74745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.72000396D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.60565 -1.60565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01792855 RMS(Int)= 0.00010389 Iteration 2 RMS(Cart)= 0.00017989 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46162 -0.00004 -0.00002 -0.00007 -0.00009 3.46153 R2 3.46391 0.00009 -0.00003 0.00012 0.00009 3.46401 R3 3.46080 0.00004 0.00000 0.00010 0.00010 3.46091 R4 2.84240 0.00010 -0.00012 0.00005 -0.00007 2.84233 R5 2.65566 -0.00004 0.00013 -0.00002 0.00012 2.65578 R6 2.64878 0.00003 0.00010 0.00002 0.00012 2.64890 R7 2.63309 0.00000 0.00012 0.00001 0.00012 2.63321 R8 2.05347 -0.00000 -0.00002 -0.00000 -0.00002 2.05344 R9 2.64076 -0.00001 -0.00003 0.00000 -0.00003 2.64073 R10 2.05350 -0.00000 0.00001 -0.00000 0.00000 2.05351 R11 2.63612 -0.00001 0.00013 -0.00001 0.00012 2.63623 R12 2.05380 -0.00000 0.00000 0.00000 0.00000 2.05380 R13 2.63888 0.00001 -0.00013 0.00001 -0.00011 2.63877 R14 2.05364 -0.00000 0.00000 -0.00000 0.00000 2.05364 R15 2.05128 0.00001 0.00000 -0.00003 -0.00002 2.05125 R16 2.65088 0.00004 -0.00018 0.00006 -0.00012 2.65076 R17 2.64904 -0.00006 0.00021 -0.00007 0.00014 2.64918 R18 2.63535 -0.00001 0.00002 -0.00002 -0.00000 2.63534 R19 2.05333 -0.00002 -0.00000 -0.00003 -0.00004 2.05329 R20 2.64083 0.00002 0.00001 0.00003 0.00004 2.64087 R21 2.05374 -0.00000 0.00002 -0.00000 0.00001 2.05376 R22 2.63734 -0.00004 0.00010 -0.00003 0.00006 2.63740 R23 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R24 2.63812 0.00001 0.00004 0.00002 0.00006 2.63818 R25 2.05366 -0.00000 0.00002 -0.00000 0.00002 2.05367 R26 2.05205 0.00000 -0.00000 0.00000 -0.00000 2.05204 R27 2.65143 -0.00009 0.00034 -0.00011 0.00023 2.65166 R28 2.64963 0.00007 -0.00012 0.00009 -0.00003 2.64959 R29 2.63692 0.00004 -0.00016 0.00005 -0.00011 2.63682 R30 2.05370 0.00001 -0.00004 0.00001 -0.00003 2.05367 R31 2.63940 -0.00005 0.00023 -0.00005 0.00018 2.63958 R32 2.05379 -0.00000 0.00001 -0.00000 0.00001 2.05380 R33 2.63859 0.00003 -0.00015 0.00005 -0.00010 2.63848 R34 2.05388 -0.00000 0.00000 -0.00000 0.00000 2.05388 R35 2.63660 -0.00004 0.00025 -0.00004 0.00020 2.63680 R36 2.05361 0.00000 -0.00001 0.00000 -0.00000 2.05361 R37 2.05238 -0.00001 0.00002 -0.00002 0.00000 2.05239 A1 1.85791 0.00010 -0.00123 0.00035 -0.00088 1.85703 A2 1.83559 -0.00002 0.00069 0.00009 0.00078 1.83637 A3 2.00023 -0.00004 0.00122 -0.00012 0.00110 2.00133 A4 1.85775 -0.00004 -0.00015 -0.00020 -0.00035 1.85739 A5 1.94526 -0.00003 -0.00046 -0.00006 -0.00052 1.94474 A6 1.95718 0.00004 -0.00015 -0.00004 -0.00019 1.95699 A7 2.06427 0.00011 0.00184 0.00010 0.00194 2.06621 A8 2.13795 -0.00011 -0.00195 -0.00008 -0.00203 2.13592 A9 2.07780 0.00000 -0.00026 0.00000 -0.00026 2.07753 A10 2.10289 -0.00001 0.00018 -0.00002 0.00016 2.10305 A11 2.09168 -0.00000 0.00011 -0.00001 0.00010 2.09177 A12 2.08861 0.00001 -0.00028 0.00003 -0.00026 2.08836 A13 2.09494 0.00001 -0.00006 0.00002 -0.00004 2.09489 A14 2.09147 0.00000 -0.00004 0.00001 -0.00003 2.09144 A15 2.09678 -0.00002 0.00010 -0.00003 0.00007 2.09685 A16 2.09287 0.00000 -0.00005 0.00001 -0.00005 2.09283 A17 2.09488 -0.00001 0.00013 -0.00003 0.00010 2.09498 A18 2.09542 0.00001 -0.00008 0.00002 -0.00005 2.09537 A19 2.09678 -0.00001 0.00005 -0.00003 0.00003 2.09681 A20 2.09677 0.00000 0.00000 0.00001 0.00001 2.09678 A21 2.08964 0.00001 -0.00006 0.00002 -0.00004 2.08960 A22 2.10106 0.00000 0.00014 0.00002 0.00016 2.10122 A23 2.09450 -0.00000 -0.00003 -0.00001 -0.00004 2.09446 A24 2.08763 -0.00000 -0.00011 -0.00000 -0.00011 2.08751 A25 2.16266 -0.00008 0.00042 -0.00017 0.00026 2.16292 A26 2.03618 0.00007 -0.00026 0.00013 -0.00013 2.03605 A27 2.08424 0.00002 -0.00016 0.00003 -0.00012 2.08412 A28 2.09859 -0.00002 0.00014 -0.00002 0.00012 2.09872 A29 2.09982 0.00002 0.00005 0.00003 0.00008 2.09990 A30 2.08472 -0.00000 -0.00019 -0.00001 -0.00020 2.08452 A31 2.09538 -0.00001 0.00004 -0.00002 0.00001 2.09539 A32 2.09131 0.00002 -0.00020 0.00006 -0.00014 2.09117 A33 2.09648 -0.00001 0.00016 -0.00004 0.00012 2.09661 A34 2.09418 0.00001 -0.00008 0.00003 -0.00005 2.09413 A35 2.09329 -0.00001 0.00006 -0.00003 0.00003 2.09333 A36 2.09570 -0.00000 0.00002 -0.00000 0.00002 2.09572 A37 2.09575 -0.00000 -0.00001 -0.00001 -0.00003 2.09572 A38 2.09645 -0.00001 0.00002 -0.00002 0.00001 2.09646 A39 2.09098 0.00001 -0.00001 0.00003 0.00002 2.09100 A40 2.09818 0.00000 0.00008 -0.00001 0.00007 2.09825 A41 2.07376 -0.00003 -0.00010 -0.00010 -0.00020 2.07356 A42 2.11119 0.00003 0.00003 0.00011 0.00014 2.11132 A43 2.15870 0.00008 0.00046 0.00021 0.00068 2.15937 A44 2.04105 -0.00009 -0.00023 -0.00024 -0.00047 2.04058 A45 2.08332 0.00001 -0.00026 0.00002 -0.00023 2.08309 A46 2.09883 0.00000 0.00008 -0.00001 0.00008 2.09891 A47 2.09781 0.00001 0.00002 0.00004 0.00006 2.09786 A48 2.08634 -0.00001 -0.00009 -0.00004 -0.00013 2.08621 A49 2.09521 -0.00000 0.00010 0.00000 0.00010 2.09531 A50 2.09156 -0.00001 0.00002 -0.00003 -0.00001 2.09155 A51 2.09637 0.00001 -0.00012 0.00003 -0.00009 2.09629 A52 2.09415 0.00000 -0.00011 0.00000 -0.00011 2.09405 A53 2.09365 -0.00000 -0.00006 0.00001 -0.00005 2.09360 A54 2.09535 -0.00000 0.00017 -0.00001 0.00016 2.09551 A55 2.09591 0.00000 -0.00001 -0.00000 -0.00002 2.09589 A56 2.09617 -0.00002 0.00025 -0.00004 0.00020 2.09638 A57 2.09109 0.00002 -0.00023 0.00005 -0.00018 2.09090 A58 2.09886 -0.00002 0.00021 -0.00002 0.00018 2.09904 A59 2.07663 -0.00003 0.00021 -0.00007 0.00014 2.07677 A60 2.10757 0.00004 -0.00042 0.00009 -0.00032 2.10725 D1 -2.94247 0.00001 0.02289 -0.00077 0.02213 -2.92035 D2 0.28537 -0.00000 0.02800 -0.00111 0.02689 0.31227 D3 -0.97557 -0.00000 0.02251 -0.00081 0.02170 -0.95387 D4 2.25228 -0.00002 0.02762 -0.00115 0.02647 2.27875 D5 1.18192 0.00001 0.02360 -0.00087 0.02273 1.20465 D6 -1.87341 -0.00001 0.02870 -0.00121 0.02750 -1.84592 D7 1.16562 -0.00002 -0.00968 -0.00252 -0.01220 1.15342 D8 -1.99096 -0.00002 -0.00918 -0.00277 -0.01195 -2.00291 D9 -0.78596 -0.00002 -0.00985 -0.00269 -0.01255 -0.79850 D10 2.34065 -0.00002 -0.00935 -0.00294 -0.01229 2.32836 D11 -2.92497 -0.00002 -0.00930 -0.00248 -0.01177 -2.93674 D12 0.20163 -0.00002 -0.00879 -0.00273 -0.01152 0.19011 D13 -0.59090 -0.00006 -0.00246 -0.00086 -0.00332 -0.59422 D14 2.56731 -0.00006 -0.00075 -0.00074 -0.00149 2.56582 D15 1.37613 0.00002 -0.00360 -0.00052 -0.00412 1.37201 D16 -1.74885 0.00002 -0.00190 -0.00039 -0.00229 -1.75114 D17 -2.77557 -0.00003 -0.00436 -0.00075 -0.00511 -2.78068 D18 0.38264 -0.00002 -0.00266 -0.00063 -0.00329 0.37935 D19 -3.06688 -0.00000 0.00460 -0.00028 0.00432 -3.06256 D20 0.07297 -0.00001 0.00577 -0.00046 0.00532 0.07829 D21 -0.00850 0.00000 -0.00042 0.00004 -0.00038 -0.00888 D22 3.13135 -0.00000 0.00076 -0.00014 0.00062 3.13197 D23 3.06380 0.00002 -0.00477 0.00034 -0.00442 3.05937 D24 -0.07751 0.00001 -0.00546 0.00034 -0.00511 -0.08262 D25 0.00910 -0.00000 0.00028 -0.00001 0.00027 0.00937 D26 -3.13221 -0.00001 -0.00040 -0.00001 -0.00041 -3.13262 D27 0.00254 -0.00000 0.00038 -0.00003 0.00035 0.00289 D28 -3.14034 -0.00000 0.00039 -0.00003 0.00037 -3.13997 D29 -3.13732 0.00001 -0.00080 0.00015 -0.00065 -3.13796 D30 0.00299 0.00001 -0.00078 0.00015 -0.00063 0.00236 D31 0.00293 0.00000 -0.00020 -0.00001 -0.00021 0.00272 D32 -3.14138 0.00000 -0.00025 0.00005 -0.00021 -3.14158 D33 -3.13738 0.00000 -0.00021 -0.00001 -0.00022 -3.13760 D34 0.00150 0.00000 -0.00027 0.00005 -0.00022 0.00128 D35 -0.00233 -0.00000 0.00006 0.00004 0.00010 -0.00223 D36 3.13710 0.00001 0.00006 0.00004 0.00011 3.13721 D37 -3.14121 -0.00001 0.00012 -0.00002 0.00010 -3.14111 D38 -0.00177 0.00000 0.00012 -0.00002 0.00010 -0.00167 D39 -0.00376 0.00000 -0.00011 -0.00003 -0.00014 -0.00389 D40 3.13755 0.00001 0.00058 -0.00003 0.00055 3.13810 D41 3.13999 -0.00000 -0.00011 -0.00003 -0.00014 3.13985 D42 -0.00189 -0.00000 0.00057 -0.00003 0.00054 -0.00135 D43 3.13545 -0.00001 0.00013 -0.00036 -0.00023 3.13523 D44 0.00509 -0.00002 0.00002 -0.00067 -0.00066 0.00443 D45 0.00924 -0.00001 -0.00039 -0.00010 -0.00049 0.00875 D46 -3.12112 -0.00002 -0.00050 -0.00042 -0.00092 -3.12204 D47 -3.13605 0.00001 -0.00027 0.00035 0.00009 -3.13597 D48 -0.00569 0.00000 0.00031 0.00039 0.00070 -0.00499 D49 -0.00874 0.00001 0.00022 0.00011 0.00033 -0.00841 D50 3.12162 -0.00000 0.00080 0.00015 0.00095 3.12257 D51 -0.00336 0.00000 0.00028 0.00001 0.00029 -0.00308 D52 -3.13917 -0.00000 0.00010 -0.00007 0.00003 -3.13915 D53 3.12709 0.00001 0.00039 0.00032 0.00071 3.12781 D54 -0.00872 0.00001 0.00021 0.00024 0.00045 -0.00826 D55 -0.00308 0.00000 -0.00000 0.00008 0.00007 -0.00301 D56 -3.13878 0.00000 -0.00021 0.00003 -0.00018 -3.13895 D57 3.13271 0.00001 0.00018 0.00016 0.00033 3.13304 D58 -0.00298 0.00001 -0.00003 0.00011 0.00008 -0.00290 D59 0.00358 -0.00000 -0.00016 -0.00007 -0.00023 0.00335 D60 -3.13418 -0.00000 -0.00032 -0.00011 -0.00043 -3.13461 D61 3.13926 0.00000 0.00004 -0.00002 0.00002 3.13929 D62 0.00150 0.00000 -0.00012 -0.00006 -0.00018 0.00133 D63 0.00237 -0.00000 0.00005 -0.00003 0.00002 0.00239 D64 -3.12774 0.00001 -0.00054 -0.00007 -0.00060 -3.12835 D65 3.14014 -0.00000 0.00021 0.00001 0.00022 3.14037 D66 0.01003 0.00000 -0.00038 -0.00002 -0.00040 0.00962 D67 -3.11101 0.00001 0.00129 0.00010 0.00139 -3.10962 D68 0.05228 0.00001 0.00096 0.00018 0.00115 0.05342 D69 0.01359 0.00000 -0.00045 -0.00003 -0.00048 0.01311 D70 -3.10631 0.00001 -0.00078 0.00005 -0.00073 -3.10704 D71 3.11411 -0.00000 -0.00142 -0.00005 -0.00147 3.11264 D72 -0.04466 0.00000 -0.00145 -0.00005 -0.00150 -0.04616 D73 -0.01161 -0.00000 0.00020 0.00006 0.00026 -0.01135 D74 3.11280 0.00000 0.00017 0.00007 0.00023 3.11303 D75 -0.00543 -0.00000 0.00039 -0.00001 0.00037 -0.00505 D76 -3.13804 -0.00000 0.00017 0.00003 0.00020 -3.13784 D77 3.11462 -0.00001 0.00071 -0.00009 0.00062 3.11524 D78 -0.01800 -0.00001 0.00049 -0.00005 0.00044 -0.01755 D79 -0.00483 -0.00000 -0.00007 0.00002 -0.00005 -0.00487 D80 -3.13787 -0.00000 -0.00008 -0.00004 -0.00012 -3.13799 D81 3.12776 -0.00000 0.00015 -0.00002 0.00013 3.12789 D82 -0.00528 -0.00000 0.00014 -0.00008 0.00006 -0.00523 D83 0.00680 0.00000 -0.00019 0.00002 -0.00017 0.00663 D84 -3.12959 0.00000 -0.00029 -0.00001 -0.00030 -3.12989 D85 3.13984 0.00000 -0.00017 0.00007 -0.00010 3.13974 D86 0.00345 0.00000 -0.00027 0.00004 -0.00023 0.00322 D87 0.00148 -0.00000 0.00012 -0.00006 0.00006 0.00154 D88 -3.12262 -0.00000 0.00015 -0.00006 0.00009 -3.12254 D89 3.13788 -0.00000 0.00022 -0.00003 0.00019 3.13808 D90 0.01378 -0.00001 0.00025 -0.00003 0.00022 0.01400 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.091306 0.001800 NO RMS Displacement 0.017927 0.001200 NO Predicted change in Energy=-8.607958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.021075 -0.018763 -0.135436 2 6 0 0.051648 -0.113337 1.693626 3 6 0 1.283544 0.048096 2.350477 4 6 0 1.374125 -0.108676 3.732099 5 6 0 0.235820 -0.432209 4.475304 6 6 0 -0.990316 -0.601144 3.831740 7 6 0 -1.082805 -0.445007 2.447207 8 1 0 -2.040536 -0.581667 1.954931 9 1 0 -1.877068 -0.856778 4.405604 10 1 0 0.306371 -0.554498 5.552920 11 1 0 2.331858 0.020128 4.229097 12 1 0 2.173218 0.296363 1.778097 13 6 0 -1.742347 0.116586 -0.617284 14 6 0 -2.554148 1.219804 -0.314759 15 6 0 -3.886373 1.245534 -0.726246 16 6 0 -4.417485 0.171866 -1.446063 17 6 0 -3.613197 -0.925630 -1.756659 18 6 0 -2.279323 -0.954156 -1.345604 19 1 0 -1.637218 -1.795130 -1.589795 20 1 0 -4.022179 -1.758840 -2.321931 21 1 0 -5.455355 0.195027 -1.767940 22 1 0 -4.508393 2.104848 -0.490010 23 1 0 -2.148098 2.065684 0.233160 24 6 0 0.795028 1.589367 -0.546611 25 6 0 0.666264 2.740896 0.244824 26 6 0 1.256104 3.939873 -0.157083 27 6 0 1.983501 3.996837 -1.348181 28 6 0 2.125488 2.851797 -2.134417 29 6 0 1.534931 1.652037 -1.735943 30 1 0 1.653321 0.750786 -2.330326 31 1 0 2.700081 2.891001 -3.055978 32 1 0 2.445105 4.930752 -1.658030 33 1 0 1.154987 4.826746 0.462931 34 1 0 0.123076 2.699953 1.185200 35 8 0 0.695143 -1.167195 -0.834754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831761 0.000000 3 C 2.788918 1.405376 0.000000 4 C 4.098372 2.429885 1.393435 0.000000 5 C 4.634218 2.805946 2.417294 1.397414 0.000000 6 C 4.135282 2.427998 2.790357 2.417236 1.395035 7 C 2.840824 1.401739 2.419115 2.792950 2.419115 8 H 2.989437 2.159826 3.406254 3.878396 3.399473 9 H 4.992621 3.409908 3.877088 3.403458 2.156250 10 H 5.720647 3.892770 3.402003 2.157370 1.086824 11 H 4.938662 3.412592 2.151502 1.086670 2.158380 12 H 2.897004 2.162417 1.086635 2.149589 3.399891 13 C 1.833073 2.934551 4.238905 5.355397 5.490790 14 C 2.863211 3.549795 4.817080 5.794242 5.784269 15 C 4.149176 4.817709 6.134177 7.027345 6.845687 16 C 4.631943 5.469199 6.850603 7.773983 7.555180 17 C 4.081508 5.098566 6.464888 7.461049 7.341373 18 C 2.762481 3.921393 5.230636 6.312336 6.362496 19 H 2.832062 4.057284 5.239664 6.343096 6.492400 20 H 4.914930 5.952180 7.297062 8.276136 8.129755 21 H 5.718572 6.511882 7.899095 8.774079 8.471186 22 H 5.015130 5.521103 6.770903 7.571652 7.321104 23 H 3.030858 3.423445 4.508865 5.420007 5.469765 24 C 1.831434 2.910408 3.317723 4.639619 5.442345 25 C 2.859473 3.259360 3.473613 4.558752 5.305737 26 C 4.146874 4.615663 4.629745 5.615195 6.450976 27 C 4.631081 5.466093 5.455508 6.560170 7.522222 28 C 4.082229 5.267518 5.355734 6.613997 7.618658 29 C 2.764951 4.132628 4.397119 5.746778 6.679174 30 H 2.841474 4.416362 4.747676 6.129406 7.051623 31 H 4.916641 6.212807 6.270442 7.538847 8.592818 32 H 5.717685 6.511918 6.423215 7.456295 8.441569 33 H 5.012261 5.209260 5.139539 5.924009 6.678370 34 H 3.024219 2.859755 3.120402 3.992521 4.544001 35 O 1.504097 2.813789 3.459601 4.736836 5.380325 6 7 8 9 10 6 C 0.000000 7 C 1.396375 0.000000 8 H 2.150756 1.085477 0.000000 9 H 1.086738 2.153074 2.471479 0.000000 10 H 2.155466 3.404005 4.295839 2.484978 0.000000 11 H 3.403044 3.879615 4.965060 4.302927 2.487026 12 H 3.876972 3.405734 4.307892 4.963703 4.296321 13 C 4.568862 3.184570 2.681933 5.118104 6.535979 14 C 4.791124 3.544700 2.942887 5.201197 6.764641 15 C 5.707242 4.559466 3.732893 5.898551 7.761903 16 C 6.340208 5.163155 4.217162 6.461721 8.475151 17 C 6.181828 4.930149 4.045673 6.402528 8.302451 18 C 5.347060 4.009527 3.330060 5.766081 7.378020 19 H 5.589018 4.292737 3.768321 6.073125 7.505670 20 H 6.957020 5.754195 4.858415 7.118634 9.066425 21 H 7.206030 6.107069 5.111165 7.212702 9.346350 22 H 6.194899 5.183016 4.391516 6.297788 8.171357 23 H 4.626252 3.512894 3.159831 5.101326 6.417914 24 C 5.211117 4.077730 4.360221 6.135809 6.483766 25 C 5.174887 4.249672 4.614180 6.060024 6.258197 26 C 6.448096 5.610703 5.981033 7.324120 7.328403 27 C 7.537679 6.598272 6.932974 8.459765 8.435201 28 C 7.564790 6.492560 6.772532 8.517385 8.602742 29 C 6.515580 5.361798 5.603209 7.460194 7.713992 30 H 6.840145 5.633926 5.812352 7.773073 8.103308 31 H 8.558899 7.464865 7.722828 9.522150 9.576765 32 H 8.517134 7.628755 7.972530 9.431031 9.309133 33 H 6.738931 6.061060 6.456653 7.552515 7.455597 34 H 4.375050 3.596886 4.005338 5.198261 5.449957 35 O 4.993730 3.801831 3.950838 5.845851 6.428757 11 12 13 14 15 11 H 0.000000 12 H 2.471614 0.000000 13 C 6.332130 4.593672 0.000000 14 C 6.779300 5.251740 1.402723 0.000000 15 C 8.045089 6.625051 2.425540 1.394564 0.000000 16 C 8.819530 7.338124 2.801123 2.418687 1.397490 17 C 8.489253 6.889874 2.425792 2.793483 2.418746 18 C 7.299967 5.580899 1.401885 2.421626 2.793716 19 H 7.273805 5.498769 2.147438 3.399456 3.879440 20 H 9.298091 7.708245 3.408912 3.880229 3.404544 21 H 9.830347 8.413071 3.888006 3.402779 2.156477 22 H 8.567676 7.284151 3.408870 2.152462 1.086801 23 H 6.342068 4.918445 2.164918 1.086556 2.148187 24 C 5.256591 2.995919 2.934681 3.377471 4.697447 25 C 5.104040 3.255392 3.664921 3.605261 4.889335 26 C 5.979985 4.226249 4.880575 4.684192 5.833394 27 C 6.858689 4.848001 5.428858 5.419422 6.512442 28 C 6.968160 4.673359 4.974255 5.279540 6.380086 29 C 6.235377 3.820175 3.788081 4.350535 5.529491 30 H 6.634780 4.166045 3.855811 4.688846 5.788442 31 H 7.838994 5.511625 5.777522 6.157442 7.177505 32 H 7.667159 5.775678 6.464836 6.369305 7.384894 33 H 6.218731 4.826057 5.634449 5.231875 6.297185 34 H 4.617954 3.214320 3.660948 3.407088 4.673825 35 O 5.452628 3.339715 2.763466 4.065224 5.179124 16 17 18 19 20 16 C 0.000000 17 C 1.395653 0.000000 18 C 2.418626 1.396065 0.000000 19 H 3.408756 2.165263 1.085894 0.000000 20 H 2.156627 1.086756 2.153666 2.495071 0.000000 21 H 1.086883 2.156281 3.403846 4.309365 2.485658 22 H 2.158407 3.404347 3.880503 4.966186 4.303537 23 H 3.399478 3.879929 3.410154 4.300006 4.966654 24 C 5.476186 5.217458 4.069341 4.296379 6.129252 25 C 5.941676 5.980229 4.985916 5.408086 6.986942 26 C 6.931735 7.066955 6.153320 6.581355 8.063632 27 C 7.457386 7.464621 6.533300 6.834827 8.375213 28 C 7.103967 6.880709 5.874510 6.004040 7.686803 29 C 6.140537 5.757431 4.636070 4.686881 6.546674 30 H 6.162122 5.556588 4.397976 4.225840 6.205610 31 H 7.787506 7.490819 6.519591 6.551463 8.206620 32 H 8.353865 8.426741 7.553144 7.868133 9.328299 33 H 7.507636 7.794356 6.963054 7.473910 8.827709 34 H 5.825072 5.979893 5.052624 5.568214 7.025948 35 O 5.320315 4.412488 3.025526 2.530672 4.981453 21 22 23 24 25 21 H 0.000000 22 H 2.485409 0.000000 23 H 4.294380 2.468906 0.000000 24 C 6.519441 5.328715 3.081707 0.000000 25 C 6.928700 5.265132 2.894250 1.403200 0.000000 26 C 7.852542 6.058678 3.905569 2.426768 1.395344 27 C 8.364600 6.816214 4.827019 2.801945 2.418712 28 C 8.041263 6.875346 4.948427 2.425898 2.793281 29 C 7.140588 6.187015 4.196806 1.402104 2.421494 30 H 7.152511 6.571679 4.769822 2.149772 3.400914 31 H 8.685530 7.691835 5.916453 3.408870 3.879978 32 H 9.211755 7.596126 5.734347 3.888813 3.403028 33 H 8.374140 6.355368 4.311222 3.410186 2.153414 34 H 6.790772 4.960946 2.543012 2.164276 1.086755 35 O 6.368289 6.156452 4.435760 2.773379 4.054565 26 27 28 29 30 26 C 0.000000 27 C 1.396806 0.000000 28 C 2.418592 1.396224 0.000000 29 C 2.793696 2.418607 1.395336 0.000000 30 H 3.879567 3.407414 2.162307 1.086076 0.000000 31 H 3.404231 2.157065 1.086724 2.152927 2.490541 32 H 2.156017 1.086868 2.156654 3.403595 4.307090 33 H 1.086824 2.157617 3.404190 3.880487 4.966293 34 H 2.150087 3.400163 3.879763 3.409478 4.301142 35 O 5.182282 5.347027 4.459518 3.076598 2.614095 31 32 33 34 35 31 H 0.000000 32 H 2.485932 0.000000 33 H 4.303155 2.484692 0.000000 34 H 4.966391 4.295607 2.471793 0.000000 35 O 5.042079 6.397273 6.150022 4.400262 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.014009 0.023684 0.918002 2 6 0 -0.417789 -1.634286 0.269900 3 6 0 -1.728017 -2.105609 0.460265 4 6 0 -2.079009 -3.396250 0.069482 5 6 0 -1.124730 -4.234260 -0.513491 6 6 0 0.180248 -3.778031 -0.700605 7 6 0 0.533885 -2.485170 -0.309053 8 1 0 1.552587 -2.140208 -0.455710 9 1 0 0.926339 -4.428037 -1.149872 10 1 0 -1.398399 -5.240922 -0.818325 11 1 0 -3.095668 -3.749066 0.220399 12 1 0 -2.474051 -1.460293 0.916089 13 6 0 1.629709 0.465727 0.173511 14 6 0 1.823862 0.694923 -1.196673 15 6 0 3.087054 1.034855 -1.679994 16 6 0 4.165367 1.152224 -0.798833 17 6 0 3.977467 0.932636 0.566569 18 6 0 2.714063 0.591817 1.053034 19 1 0 2.548842 0.429705 2.113972 20 1 0 4.813093 1.029686 1.254573 21 1 0 5.148509 1.419664 -1.177281 22 1 0 3.229059 1.213128 -2.742628 23 1 0 0.989882 0.619059 -1.889007 24 6 0 -1.221181 1.161839 0.187891 25 6 0 -1.766995 1.000296 -1.094669 26 6 0 -2.676092 1.933368 -1.594572 27 6 0 -3.051531 3.030703 -0.816131 28 6 0 -2.521263 3.191052 0.465487 29 6 0 -1.610384 2.260624 0.967050 30 1 0 -1.204786 2.365423 1.969081 31 1 0 -2.820164 4.038095 1.077162 32 1 0 -3.762333 3.754724 -1.205792 33 1 0 -3.097285 1.799656 -2.587499 34 1 0 -1.499620 0.136664 -1.697733 35 8 0 0.055735 0.119838 2.418442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3301769 0.3196091 0.2035408 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.6932645465 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.85D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999952 0.000698 0.000213 -0.009737 Ang= 1.12 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55039413 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0080 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 -0.000156301 0.000263210 0.000188837 2 6 0.000408867 -0.000098912 -0.000018828 3 6 -0.000077413 0.000059646 0.000008122 4 6 -0.000066668 -0.000009814 0.000004684 5 6 0.000000704 -0.000004934 -0.000034890 6 6 0.000007578 -0.000026958 -0.000002084 7 6 -0.000053469 0.000052113 -0.000005266 8 1 -0.000021892 -0.000017201 -0.000028541 9 1 0.000005595 0.000016902 0.000006466 10 1 0.000014310 0.000019545 -0.000001943 11 1 -0.000008482 -0.000004356 0.000007850 12 1 -0.000010241 -0.000035965 -0.000008810 13 6 -0.000138278 -0.000284456 -0.000223622 14 6 0.000006129 0.000094665 0.000036136 15 6 0.000054115 0.000034969 0.000021041 16 6 0.000056823 -0.000064581 -0.000018454 17 6 -0.000043793 0.000060171 0.000012599 18 6 -0.000008969 0.000085693 0.000048168 19 1 0.000025170 0.000015243 0.000012833 20 1 -0.000002504 0.000010823 0.000002375 21 1 -0.000000952 0.000004181 -0.000001446 22 1 -0.000021191 -0.000024548 -0.000012275 23 1 -0.000018139 -0.000013510 0.000035467 24 6 -0.000049803 0.000195863 0.000154928 25 6 -0.000075879 -0.000155840 -0.000127904 26 6 0.000088555 0.000073325 -0.000103080 27 6 -0.000047286 0.000009627 0.000115883 28 6 -0.000070546 -0.000129035 0.000032674 29 6 0.000185088 0.000035397 -0.000125243 30 1 -0.000056244 -0.000012879 0.000041164 31 1 0.000017115 0.000028783 0.000011170 32 1 -0.000009066 -0.000004697 -0.000011390 33 1 -0.000010638 -0.000009887 0.000002568 34 1 0.000027559 0.000007082 0.000028090 35 8 0.000050146 -0.000169666 -0.000047281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408867 RMS 0.000086824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202633 RMS 0.000042608 Search for a local minimum. Step number 22 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.68D-06 DEPred=-8.61D-07 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 2.5663D+00 2.0618D-01 Trust test= 1.96D+00 RLast= 6.87D-02 DXMaxT set to 1.53D+00 ITU= 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00019 0.00311 0.00538 0.01361 0.01404 Eigenvalues --- 0.01582 0.01743 0.01757 0.01762 0.01763 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01766 0.01767 0.01767 0.01786 Eigenvalues --- 0.01816 0.01886 0.02094 0.02176 0.02461 Eigenvalues --- 0.07966 0.08560 0.09034 0.14629 0.15682 Eigenvalues --- 0.15732 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16013 0.16020 Eigenvalues --- 0.16036 0.16092 0.16149 0.16542 0.19089 Eigenvalues --- 0.21691 0.21854 0.22006 0.22011 0.22027 Eigenvalues --- 0.22060 0.22092 0.23046 0.23404 0.23605 Eigenvalues --- 0.23763 0.24322 0.24658 0.25637 0.29669 Eigenvalues --- 0.34787 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34822 0.34831 0.34846 0.35008 0.35698 Eigenvalues --- 0.38265 0.38285 0.38478 0.38580 0.38690 Eigenvalues --- 0.39402 0.41382 0.41685 0.41779 0.41786 Eigenvalues --- 0.41790 0.41792 0.41806 0.41880 0.41997 Eigenvalues --- 0.42185 0.44317 0.59376 0.78947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.94212846D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.95953 -0.95953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01753212 RMS(Int)= 0.00008732 Iteration 2 RMS(Cart)= 0.00015018 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46153 -0.00007 -0.00009 -0.00006 -0.00015 3.46137 R2 3.46401 0.00011 0.00009 0.00012 0.00021 3.46421 R3 3.46091 0.00003 0.00010 0.00011 0.00021 3.46112 R4 2.84233 0.00017 -0.00007 0.00005 -0.00003 2.84231 R5 2.65578 -0.00011 0.00011 -0.00001 0.00010 2.65588 R6 2.64890 0.00003 0.00011 0.00002 0.00014 2.64904 R7 2.63321 -0.00001 0.00012 0.00001 0.00013 2.63334 R8 2.05344 -0.00001 -0.00002 -0.00000 -0.00003 2.05342 R9 2.64073 -0.00004 -0.00003 0.00001 -0.00002 2.64071 R10 2.05351 -0.00000 0.00000 -0.00000 0.00000 2.05351 R11 2.63623 -0.00003 0.00011 -0.00000 0.00011 2.63634 R12 2.05380 -0.00000 0.00000 0.00000 0.00000 2.05381 R13 2.63877 -0.00002 -0.00011 0.00002 -0.00009 2.63868 R14 2.05364 -0.00001 0.00000 -0.00000 -0.00000 2.05364 R15 2.05125 0.00003 -0.00002 -0.00001 -0.00004 2.05122 R16 2.65076 0.00007 -0.00012 0.00006 -0.00006 2.65070 R17 2.64918 -0.00013 0.00013 -0.00006 0.00007 2.64925 R18 2.63534 -0.00004 -0.00000 -0.00001 -0.00001 2.63533 R19 2.05329 0.00000 -0.00003 -0.00002 -0.00005 2.05324 R20 2.64087 0.00000 0.00004 0.00004 0.00007 2.64095 R21 2.05376 -0.00001 0.00001 -0.00000 0.00001 2.05377 R22 2.63740 -0.00007 0.00006 -0.00003 0.00003 2.63744 R23 2.05391 0.00000 0.00000 0.00000 0.00001 2.05392 R24 2.63818 -0.00000 0.00006 0.00002 0.00008 2.63826 R25 2.05367 -0.00001 0.00001 -0.00000 0.00001 2.05368 R26 2.05204 0.00000 -0.00000 0.00000 -0.00000 2.05204 R27 2.65166 -0.00015 0.00022 -0.00009 0.00013 2.65179 R28 2.64959 0.00006 -0.00003 0.00008 0.00004 2.64964 R29 2.63682 0.00005 -0.00010 0.00004 -0.00006 2.63676 R30 2.05367 0.00001 -0.00003 0.00001 -0.00002 2.05365 R31 2.63958 -0.00011 0.00018 -0.00003 0.00015 2.63973 R32 2.05380 -0.00001 0.00001 -0.00000 0.00001 2.05381 R33 2.63848 0.00003 -0.00010 0.00003 -0.00007 2.63842 R34 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05389 R35 2.63680 -0.00010 0.00019 -0.00002 0.00017 2.63697 R36 2.05361 0.00000 -0.00000 0.00000 0.00000 2.05361 R37 2.05239 -0.00002 0.00000 -0.00002 -0.00002 2.05237 A1 1.85703 0.00010 -0.00084 0.00031 -0.00053 1.85650 A2 1.83637 -0.00002 0.00075 0.00011 0.00085 1.83722 A3 2.00133 -0.00006 0.00106 -0.00013 0.00093 2.00226 A4 1.85739 -0.00002 -0.00034 -0.00013 -0.00047 1.85692 A5 1.94474 -0.00003 -0.00050 -0.00004 -0.00054 1.94419 A6 1.95699 0.00004 -0.00018 -0.00010 -0.00028 1.95671 A7 2.06621 0.00018 0.00186 0.00006 0.00191 2.06812 A8 2.13592 -0.00020 -0.00195 -0.00005 -0.00200 2.13392 A9 2.07753 0.00003 -0.00025 0.00002 -0.00023 2.07730 A10 2.10305 -0.00003 0.00015 -0.00003 0.00012 2.10318 A11 2.09177 0.00000 0.00009 -0.00001 0.00008 2.09185 A12 2.08836 0.00003 -0.00024 0.00005 -0.00020 2.08816 A13 2.09489 0.00003 -0.00004 0.00002 -0.00002 2.09487 A14 2.09144 -0.00000 -0.00003 0.00001 -0.00001 2.09143 A15 2.09685 -0.00003 0.00007 -0.00003 0.00004 2.09689 A16 2.09283 0.00001 -0.00004 0.00001 -0.00003 2.09279 A17 2.09498 -0.00002 0.00009 -0.00003 0.00007 2.09505 A18 2.09537 0.00002 -0.00005 0.00002 -0.00003 2.09534 A19 2.09681 -0.00003 0.00003 -0.00003 -0.00000 2.09681 A20 2.09678 0.00000 0.00001 0.00001 0.00002 2.09680 A21 2.08960 0.00002 -0.00004 0.00002 -0.00002 2.08958 A22 2.10122 -0.00001 0.00015 0.00001 0.00016 2.10138 A23 2.09446 -0.00001 -0.00004 -0.00002 -0.00007 2.09439 A24 2.08751 0.00002 -0.00011 0.00002 -0.00009 2.08742 A25 2.16292 -0.00015 0.00025 -0.00015 0.00009 2.16301 A26 2.03605 0.00011 -0.00012 0.00012 -0.00000 2.03605 A27 2.08412 0.00004 -0.00012 0.00003 -0.00009 2.08403 A28 2.09872 -0.00004 0.00012 -0.00002 0.00010 2.09881 A29 2.09990 0.00003 0.00008 0.00004 0.00011 2.10001 A30 2.08452 0.00001 -0.00019 -0.00002 -0.00021 2.08432 A31 2.09539 -0.00001 0.00001 -0.00002 -0.00001 2.09538 A32 2.09117 0.00004 -0.00013 0.00005 -0.00008 2.09110 A33 2.09661 -0.00003 0.00012 -0.00003 0.00009 2.09670 A34 2.09413 0.00002 -0.00005 0.00003 -0.00002 2.09410 A35 2.09333 -0.00001 0.00003 -0.00003 0.00001 2.09333 A36 2.09572 -0.00001 0.00002 -0.00000 0.00002 2.09573 A37 2.09572 0.00000 -0.00002 -0.00001 -0.00003 2.09569 A38 2.09646 -0.00001 0.00001 -0.00002 -0.00001 2.09645 A39 2.09100 0.00001 0.00002 0.00003 0.00004 2.09104 A40 2.09825 -0.00001 0.00007 -0.00001 0.00006 2.09831 A41 2.07356 -0.00003 -0.00019 -0.00009 -0.00029 2.07328 A42 2.11132 0.00004 0.00013 0.00010 0.00023 2.11155 A43 2.15937 0.00005 0.00065 0.00019 0.00084 2.16021 A44 2.04058 -0.00008 -0.00045 -0.00022 -0.00067 2.03991 A45 2.08309 0.00003 -0.00022 0.00003 -0.00020 2.08289 A46 2.09891 -0.00000 0.00008 -0.00001 0.00007 2.09898 A47 2.09786 0.00002 0.00006 0.00004 0.00010 2.09796 A48 2.08621 -0.00001 -0.00013 -0.00004 -0.00016 2.08605 A49 2.09531 -0.00001 0.00010 0.00000 0.00010 2.09541 A50 2.09155 -0.00001 -0.00001 -0.00002 -0.00003 2.09152 A51 2.09629 0.00002 -0.00008 0.00002 -0.00006 2.09623 A52 2.09405 0.00001 -0.00010 0.00001 -0.00010 2.09395 A53 2.09360 0.00000 -0.00005 0.00000 -0.00005 2.09356 A54 2.09551 -0.00001 0.00015 -0.00001 0.00014 2.09565 A55 2.09589 0.00001 -0.00002 -0.00001 -0.00002 2.09587 A56 2.09638 -0.00004 0.00020 -0.00003 0.00016 2.09654 A57 2.09090 0.00003 -0.00018 0.00004 -0.00014 2.09077 A58 2.09904 -0.00003 0.00018 -0.00002 0.00015 2.09919 A59 2.07677 -0.00005 0.00013 -0.00008 0.00005 2.07682 A60 2.10725 0.00008 -0.00031 0.00011 -0.00020 2.10704 D1 -2.92035 0.00000 0.02123 -0.00152 0.01971 -2.90064 D2 0.31227 -0.00003 0.02581 -0.00199 0.02381 0.33608 D3 -0.95387 0.00001 0.02082 -0.00148 0.01933 -0.93454 D4 2.27875 -0.00003 0.02540 -0.00196 0.02343 2.30218 D5 1.20465 0.00001 0.02181 -0.00161 0.02020 1.22485 D6 -1.84592 -0.00002 0.02639 -0.00209 0.02430 -1.82162 D7 1.15342 -0.00001 -0.01171 -0.00333 -0.01504 1.13838 D8 -2.00291 -0.00002 -0.01147 -0.00354 -0.01500 -2.01791 D9 -0.79850 -0.00002 -0.01204 -0.00353 -0.01557 -0.81407 D10 2.32836 -0.00003 -0.01179 -0.00374 -0.01553 2.31282 D11 -2.93674 -0.00004 -0.01130 -0.00330 -0.01460 -2.95134 D12 0.19011 -0.00004 -0.01105 -0.00351 -0.01456 0.17555 D13 -0.59422 -0.00008 -0.00318 -0.00134 -0.00453 -0.59874 D14 2.56582 -0.00008 -0.00143 -0.00127 -0.00270 2.56312 D15 1.37201 0.00001 -0.00395 -0.00100 -0.00495 1.36706 D16 -1.75114 0.00001 -0.00220 -0.00093 -0.00313 -1.75427 D17 -2.78068 -0.00002 -0.00491 -0.00119 -0.00610 -2.78678 D18 0.37935 -0.00002 -0.00315 -0.00112 -0.00428 0.37508 D19 -3.06256 -0.00002 0.00415 -0.00053 0.00362 -3.05894 D20 0.07829 -0.00003 0.00511 -0.00068 0.00443 0.08272 D21 -0.00888 0.00000 -0.00036 -0.00008 -0.00044 -0.00933 D22 3.13197 -0.00001 0.00060 -0.00023 0.00037 3.13234 D23 3.05937 0.00003 -0.00425 0.00060 -0.00364 3.05573 D24 -0.08262 0.00003 -0.00490 0.00058 -0.00432 -0.08694 D25 0.00937 -0.00001 0.00026 0.00012 0.00037 0.00975 D26 -3.13262 -0.00001 -0.00040 0.00010 -0.00030 -3.13292 D27 0.00289 -0.00000 0.00034 -0.00002 0.00032 0.00321 D28 -3.13997 -0.00000 0.00035 0.00001 0.00036 -3.13961 D29 -3.13796 0.00001 -0.00062 0.00013 -0.00049 -3.13845 D30 0.00236 0.00001 -0.00061 0.00016 -0.00044 0.00191 D31 0.00272 0.00000 -0.00020 0.00009 -0.00011 0.00261 D32 -3.14158 0.00001 -0.00020 0.00004 -0.00016 3.14144 D33 -3.13760 0.00000 -0.00021 0.00005 -0.00016 -3.13776 D34 0.00128 0.00001 -0.00021 0.00000 -0.00021 0.00107 D35 -0.00223 -0.00001 0.00010 -0.00005 0.00004 -0.00218 D36 3.13721 0.00001 0.00010 -0.00003 0.00007 3.13728 D37 -3.14111 -0.00001 0.00009 -0.00000 0.00009 -3.14101 D38 -0.00167 0.00000 0.00010 0.00002 0.00012 -0.00155 D39 -0.00389 0.00001 -0.00013 -0.00005 -0.00018 -0.00407 D40 3.13810 0.00001 0.00052 -0.00003 0.00049 3.13859 D41 3.13985 -0.00001 -0.00014 -0.00007 -0.00021 3.13964 D42 -0.00135 -0.00001 0.00052 -0.00006 0.00047 -0.00088 D43 3.13523 -0.00001 -0.00022 -0.00036 -0.00058 3.13465 D44 0.00443 -0.00003 -0.00063 -0.00069 -0.00132 0.00312 D45 0.00875 -0.00001 -0.00047 -0.00015 -0.00062 0.00813 D46 -3.12204 -0.00002 -0.00088 -0.00048 -0.00136 -3.12340 D47 -3.13597 0.00001 0.00008 0.00042 0.00050 -3.13546 D48 -0.00499 0.00000 0.00067 0.00047 0.00115 -0.00384 D49 -0.00841 0.00001 0.00032 0.00022 0.00054 -0.00787 D50 3.12257 0.00000 0.00091 0.00027 0.00119 3.12375 D51 -0.00308 -0.00000 0.00027 -0.00003 0.00024 -0.00283 D52 -3.13915 -0.00000 0.00003 -0.00006 -0.00004 -3.13918 D53 3.12781 0.00002 0.00069 0.00029 0.00098 3.12879 D54 -0.00826 0.00001 0.00044 0.00026 0.00070 -0.00756 D55 -0.00301 0.00001 0.00007 0.00015 0.00022 -0.00280 D56 -3.13895 0.00000 -0.00017 0.00002 -0.00015 -3.13910 D57 3.13304 0.00001 0.00032 0.00018 0.00049 3.13354 D58 -0.00290 0.00001 0.00008 0.00005 0.00013 -0.00277 D59 0.00335 -0.00000 -0.00022 -0.00007 -0.00029 0.00306 D60 -3.13461 -0.00000 -0.00041 -0.00020 -0.00061 -3.13522 D61 3.13929 0.00000 0.00002 0.00005 0.00007 3.13935 D62 0.00133 0.00000 -0.00017 -0.00008 -0.00025 0.00108 D63 0.00239 -0.00001 0.00002 -0.00011 -0.00009 0.00231 D64 -3.12835 0.00001 -0.00058 -0.00016 -0.00074 -3.12909 D65 3.14037 -0.00001 0.00022 0.00001 0.00023 3.14059 D66 0.00962 0.00000 -0.00039 -0.00004 -0.00043 0.00920 D67 -3.10962 0.00000 0.00134 0.00006 0.00140 -3.10822 D68 0.05342 0.00002 0.00110 0.00017 0.00127 0.05469 D69 0.01311 0.00000 -0.00046 -0.00001 -0.00047 0.01264 D70 -3.10704 0.00002 -0.00070 0.00010 -0.00060 -3.10764 D71 3.11264 0.00000 -0.00141 -0.00005 -0.00147 3.11117 D72 -0.04616 0.00001 -0.00144 0.00003 -0.00141 -0.04758 D73 -0.01135 -0.00000 0.00025 0.00001 0.00026 -0.01109 D74 3.11303 0.00001 0.00022 0.00009 0.00032 3.11334 D75 -0.00505 -0.00000 0.00036 0.00002 0.00037 -0.00468 D76 -3.13784 -0.00000 0.00019 0.00001 0.00020 -3.13764 D77 3.11524 -0.00001 0.00060 -0.00009 0.00050 3.11574 D78 -0.01755 -0.00001 0.00043 -0.00010 0.00033 -0.01722 D79 -0.00487 -0.00000 -0.00005 -0.00001 -0.00006 -0.00494 D80 -3.13799 -0.00000 -0.00011 -0.00006 -0.00018 -3.13817 D81 3.12789 -0.00000 0.00012 -0.00001 0.00011 3.12800 D82 -0.00523 -0.00001 0.00006 -0.00006 -0.00000 -0.00523 D83 0.00663 0.00000 -0.00016 0.00001 -0.00015 0.00648 D84 -3.12989 0.00000 -0.00029 -0.00001 -0.00029 -3.13018 D85 3.13974 0.00001 -0.00010 0.00006 -0.00003 3.13970 D86 0.00322 0.00001 -0.00022 0.00004 -0.00018 0.00304 D87 0.00154 -0.00000 0.00006 -0.00001 0.00005 0.00159 D88 -3.12254 -0.00001 0.00008 -0.00009 -0.00001 -3.12255 D89 3.13808 -0.00000 0.00019 0.00001 0.00019 3.13827 D90 0.01400 -0.00001 0.00021 -0.00007 0.00013 0.01414 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.080193 0.001800 NO RMS Displacement 0.017533 0.001200 NO Predicted change in Energy=-9.725583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.019887 -0.019726 -0.132449 2 6 0 0.050083 -0.111610 1.696676 3 6 0 1.277091 0.071633 2.357058 4 6 0 1.367339 -0.086582 3.738606 5 6 0 0.233685 -0.433744 4.478230 6 6 0 -0.987446 -0.624669 3.831183 7 6 0 -1.079519 -0.467034 2.446841 8 1 0 -2.033366 -0.620457 1.952012 9 1 0 -1.870545 -0.898636 4.402217 10 1 0 0.303913 -0.557324 5.555722 11 1 0 2.321200 0.059567 4.238249 12 1 0 2.163198 0.338800 1.787689 13 6 0 -1.743540 0.118948 -0.613747 14 6 0 -2.557471 1.216707 -0.297539 15 6 0 -3.889265 1.245887 -0.710166 16 6 0 -4.417992 0.180935 -1.444612 17 6 0 -3.611769 -0.911337 -1.768407 18 6 0 -2.278259 -0.943181 -1.356272 19 1 0 -1.634643 -1.780219 -1.609824 20 1 0 -4.019031 -1.737941 -2.344529 21 1 0 -5.455574 0.206721 -1.767229 22 1 0 -4.512822 2.101048 -0.463133 23 1 0 -2.153741 2.055600 0.262643 24 6 0 0.796829 1.586094 -0.547500 25 6 0 0.666826 2.741687 0.237911 26 6 0 1.258191 3.938349 -0.168514 27 6 0 1.988101 3.989321 -1.358438 28 6 0 2.131049 2.840464 -2.138847 29 6 0 1.539124 1.642849 -1.735665 30 1 0 1.658326 0.738794 -2.325595 31 1 0 2.707272 2.874820 -3.059584 32 1 0 2.450701 4.921583 -1.671765 33 1 0 1.156197 4.828261 0.446996 34 1 0 0.121349 2.705854 1.177159 35 8 0 0.690472 -1.170514 -0.831212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831681 0.000000 3 C 2.790439 1.405429 0.000000 4 C 4.099410 2.430076 1.393503 0.000000 5 C 4.634165 2.806158 2.417328 1.397404 0.000000 6 C 4.134133 2.428130 2.790343 2.417256 1.395093 7 C 2.839281 1.401811 2.419056 2.792940 2.419123 8 H 2.986922 2.159834 3.406197 3.878368 3.399436 9 H 4.990932 3.410010 3.877074 3.403484 2.156313 10 H 5.720574 3.892984 3.402075 2.157403 1.086827 11 H 4.940175 3.412751 2.151555 1.086671 2.158394 12 H 2.899870 2.162500 1.086621 2.149516 3.399832 13 C 1.833182 2.933990 4.236995 5.353764 5.490275 14 C 2.863354 3.541279 4.802285 5.778682 5.772566 15 C 4.149338 4.811876 6.121925 7.014195 6.836617 16 C 4.632150 5.469641 6.848256 7.772218 7.556189 17 C 4.081697 5.104461 6.471989 7.469868 7.350924 18 C 2.762606 3.928509 5.240151 6.323127 6.372661 19 H 2.831863 4.068846 5.257728 6.362862 6.509075 20 H 4.915121 5.961038 7.309472 8.291230 8.144726 21 H 5.718782 6.512468 7.896630 8.772252 8.472522 22 H 5.015226 5.511872 6.752414 7.550936 7.305585 23 H 3.031128 3.407358 4.482556 5.391592 5.446817 24 C 1.831547 2.911384 3.310695 4.636165 5.445626 25 C 2.860262 3.263384 3.463004 4.554634 5.315194 26 C 4.147415 4.619592 4.618480 5.610487 6.461969 27 C 4.631347 5.468754 5.445982 6.555775 7.530483 28 C 4.082074 5.268435 5.348722 6.610242 7.622738 29 C 2.764514 4.132353 4.391784 5.743526 6.680487 30 H 2.840726 4.414555 4.745280 6.127026 7.049573 31 H 4.916152 6.213005 6.264446 7.535297 8.595573 32 H 5.717945 6.514784 6.413330 7.451679 8.450866 33 H 5.012977 5.214165 5.127228 5.919034 6.692577 34 H 3.025584 2.865848 3.109183 3.988885 4.557057 35 O 1.504083 2.814533 3.471616 4.745134 5.379746 6 7 8 9 10 6 C 0.000000 7 C 1.396327 0.000000 8 H 2.150640 1.085458 0.000000 9 H 1.086738 2.153020 2.471315 0.000000 10 H 2.155499 3.403994 4.295764 2.485022 0.000000 11 H 3.403090 3.879606 4.965034 4.302995 2.487115 12 H 3.876945 3.405739 4.307937 4.963676 4.296284 13 C 4.569688 3.186142 2.685859 5.119717 6.535423 14 C 4.785603 3.542732 2.951328 5.199447 6.752434 15 C 5.704681 4.560205 3.743633 5.900056 7.752139 16 C 6.344419 5.168044 4.226786 6.468413 8.476207 17 C 6.190691 4.937409 4.051849 6.411600 8.312686 18 C 5.355122 4.015889 3.332996 5.773076 7.388650 19 H 5.599886 4.299902 3.767055 6.080911 7.523199 20 H 6.969167 5.763086 4.863321 7.130147 9.082712 21 H 7.210936 6.112462 5.121375 7.220548 9.347784 22 H 6.188615 5.181753 4.403091 6.296933 8.154415 23 H 4.612869 3.505475 3.166976 5.093503 6.394069 24 C 5.219577 4.086820 4.373378 6.147232 6.487413 25 C 5.194284 4.269074 4.640388 6.085364 6.268517 26 C 6.470054 5.631374 6.009467 7.353706 7.340886 27 C 7.554797 6.614344 6.955669 8.483302 8.444766 28 C 7.574525 6.501987 6.786417 8.531069 8.607542 29 C 6.520353 5.366773 5.611078 7.467167 7.715623 30 H 6.838498 5.632580 5.811547 7.771586 8.101204 31 H 8.566215 7.471847 7.733480 9.532777 9.580149 32 H 8.536054 7.646082 7.997052 9.457345 9.320070 33 H 6.766268 6.085882 6.490525 7.589617 7.471948 34 H 4.400643 3.622347 4.038260 5.230773 5.463834 35 O 4.985107 3.791225 3.932962 5.832795 6.427936 11 12 13 14 15 11 H 0.000000 12 H 2.471474 0.000000 13 C 6.329890 4.591059 0.000000 14 C 6.761196 5.234845 1.402692 0.000000 15 C 8.028950 6.610173 2.425577 1.394556 0.000000 16 C 8.816255 7.333809 2.801227 2.418706 1.397529 17 C 8.498393 6.896295 2.425903 2.793487 2.418780 18 C 7.311579 5.590572 1.401922 2.421568 2.793709 19 H 7.296127 5.518780 2.147292 3.399304 3.879436 20 H 9.314640 7.720623 3.409032 3.880241 3.404587 21 H 9.826782 8.408363 3.888113 3.402803 2.156519 22 H 8.542511 7.262297 3.408860 2.152412 1.086806 23 H 6.309888 4.889696 2.164935 1.086527 2.148030 24 C 5.249513 2.979230 2.934345 3.383822 4.701242 25 C 5.092487 3.227198 3.662505 3.606711 4.888173 26 C 5.966112 4.195536 4.878160 4.688630 5.834298 27 C 6.846665 4.822352 5.427660 5.429099 6.518444 28 C 6.959662 4.655861 4.974437 5.292374 6.389678 29 C 6.229452 3.808416 3.789044 4.362555 5.538648 30 H 6.632103 4.163411 3.858409 4.702590 5.800217 31 H 7.831543 5.497588 5.778120 6.172175 7.189401 32 H 7.654034 5.749121 6.463464 6.379372 7.391250 33 H 6.202522 4.792366 5.631277 5.233448 6.295165 34 H 4.605698 3.185097 3.657491 3.401230 4.666746 35 O 5.465511 3.362379 2.763045 4.066050 5.179540 16 17 18 19 20 16 C 0.000000 17 C 1.395671 0.000000 18 C 2.418656 1.396108 0.000000 19 H 3.408879 2.165440 1.085893 0.000000 20 H 2.156642 1.086762 2.153736 2.495372 0.000000 21 H 1.086887 2.156311 3.403893 4.309550 2.485687 22 H 2.158501 3.404423 3.880502 4.966190 4.303639 23 H 3.399400 3.879912 3.410143 4.299896 4.966648 24 C 5.474819 5.211862 4.062944 4.286334 6.121358 25 C 5.936642 5.972962 4.979277 5.399863 6.978059 26 C 6.925723 7.056601 6.143825 6.568705 8.050116 27 C 7.453138 7.452722 6.521611 6.817263 8.358202 28 C 7.102465 6.869730 5.862627 5.984231 7.669914 29 C 6.140776 5.749489 4.626435 4.669692 6.534029 30 H 6.165143 5.550431 4.389229 4.207304 6.194106 31 H 7.786819 7.478796 6.506452 6.528662 8.187308 32 H 8.348910 8.413432 7.540428 7.849079 9.309098 33 H 7.499827 7.783604 6.953905 7.462661 8.814227 34 H 5.818464 5.974663 5.048945 5.565576 7.020850 35 O 5.319688 4.410757 3.023364 2.526685 4.979107 21 22 23 24 25 21 H 0.000000 22 H 2.485542 0.000000 23 H 4.294279 2.468619 0.000000 24 C 6.517895 5.335231 3.095583 0.000000 25 C 6.923181 5.265989 2.902918 1.403269 0.000000 26 C 7.845737 6.063585 3.920705 2.426847 1.395311 27 C 8.359634 6.828554 4.849953 2.802187 2.418819 28 C 8.039376 6.891718 4.974193 2.426102 2.793328 29 C 7.140676 6.201236 4.219106 1.402127 2.421435 30 H 7.155589 6.588442 4.792161 2.149817 3.400913 31 H 8.684526 7.711682 5.944558 3.408984 3.880027 32 H 9.205880 7.609656 5.758185 3.889056 3.403090 33 H 8.365222 6.356398 4.321727 3.410251 2.153367 34 H 6.783595 4.952968 2.536771 2.164390 1.086747 35 O 6.367636 6.157342 4.437778 2.773210 4.055725 26 27 28 29 30 26 C 0.000000 27 C 1.396884 0.000000 28 C 2.418562 1.396189 0.000000 29 C 2.793601 2.418639 1.395426 0.000000 30 H 3.879466 3.407355 2.162258 1.086067 0.000000 31 H 3.404294 2.157132 1.086724 2.152925 2.490308 32 H 2.156060 1.086870 2.156710 3.403697 4.307096 33 H 1.086830 2.157655 3.404153 3.880398 4.966199 34 H 2.149951 3.400191 3.879808 3.409489 4.301268 35 O 5.182852 5.346561 4.457928 3.074615 2.610628 31 32 33 34 35 31 H 0.000000 32 H 2.486184 0.000000 33 H 4.303239 2.484673 0.000000 34 H 4.966441 4.295545 2.471570 0.000000 35 O 5.039628 6.396764 6.151099 4.402691 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.013087 0.023172 0.917132 2 6 0 -0.398947 -1.639984 0.269679 3 6 0 -1.709200 -2.119534 0.438498 4 6 0 -2.043442 -3.415678 0.051011 5 6 0 -1.072099 -4.251216 -0.506757 6 6 0 0.233039 -3.786939 -0.672124 7 6 0 0.569774 -2.488619 -0.283919 8 1 0 1.588551 -2.137335 -0.413970 9 1 0 0.992334 -4.434906 -1.101786 10 1 0 -1.332564 -5.262188 -0.808894 11 1 0 -3.060358 -3.774594 0.184852 12 1 0 -2.468742 -1.476138 0.874252 13 6 0 1.622921 0.483833 0.170955 14 6 0 1.817099 0.697738 -1.201665 15 6 0 3.075272 1.054227 -1.686126 16 6 0 4.148661 1.203276 -0.803681 17 6 0 3.960784 0.998503 0.564043 18 6 0 2.702305 0.641247 1.051602 19 1 0 2.536840 0.489567 2.114041 20 1 0 4.792575 1.119612 1.252889 21 1 0 5.127898 1.483440 -1.183057 22 1 0 3.217114 1.220415 -2.750744 23 1 0 0.987067 0.596383 -1.895434 24 6 0 -1.235345 1.147468 0.187790 25 6 0 -1.776698 0.983958 -1.096486 26 6 0 -2.695490 1.908082 -1.595193 27 6 0 -3.084971 2.998752 -0.814150 28 6 0 -2.558957 3.161168 0.468923 29 6 0 -1.638529 2.239467 0.969417 30 1 0 -1.236118 2.345953 1.972545 31 1 0 -2.868327 4.002946 1.082658 32 1 0 -3.803193 3.715802 -1.203099 33 1 0 -3.113192 1.772673 -2.589371 34 1 0 -1.498123 0.125614 -1.702010 35 8 0 0.055608 0.121335 2.417406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3298603 0.3199309 0.2034323 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.6308888241 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.85D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999982 0.000821 0.000312 -0.005934 Ang= 0.69 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55039607 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0080 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 -0.000230421 0.000384652 0.000204419 2 6 0.000527678 -0.000148628 0.000022890 3 6 -0.000115282 0.000082853 -0.000017064 4 6 -0.000113918 -0.000018484 0.000009055 5 6 0.000015512 -0.000004649 -0.000059273 6 6 0.000018394 -0.000030542 -0.000026297 7 6 -0.000064566 0.000095929 0.000027152 8 1 -0.000039542 -0.000041351 -0.000053624 9 1 0.000009063 0.000021430 0.000007907 10 1 0.000016590 0.000028662 -0.000004264 11 1 -0.000009438 -0.000007743 0.000006058 12 1 -0.000015087 -0.000053144 -0.000011080 13 6 -0.000183844 -0.000378435 -0.000239854 14 6 -0.000020318 0.000101325 0.000032862 15 6 0.000078538 0.000027608 0.000016891 16 6 0.000078868 -0.000075307 -0.000015945 17 6 -0.000048726 0.000091547 0.000030266 18 6 0.000012605 0.000123368 0.000068057 19 1 0.000019595 0.000011036 0.000014835 20 1 0.000003707 0.000014408 0.000000984 21 1 0.000001121 0.000004423 0.000000149 22 1 -0.000027492 -0.000034000 -0.000015717 23 1 -0.000005751 0.000006173 0.000047303 24 6 -0.000025713 0.000214900 0.000106145 25 6 -0.000094924 -0.000194425 -0.000143457 26 6 0.000111510 0.000077928 -0.000128851 27 6 -0.000070886 -0.000004158 0.000152561 28 6 -0.000103785 -0.000169000 0.000060109 29 6 0.000236848 0.000082145 -0.000122020 30 1 -0.000080283 -0.000024257 0.000049902 31 1 0.000023201 0.000038653 0.000017704 32 1 -0.000009457 -0.000009328 -0.000016052 33 1 -0.000014827 -0.000013181 0.000000097 34 1 0.000035631 0.000005887 0.000035012 35 8 0.000085398 -0.000206295 -0.000056861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527678 RMS 0.000110820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253941 RMS 0.000053467 Search for a local minimum. Step number 23 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.94D-06 DEPred=-9.73D-07 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 2.5663D+00 2.0020D-01 Trust test= 2.00D+00 RLast= 6.67D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00017 0.00320 0.00472 0.01359 0.01403 Eigenvalues --- 0.01595 0.01735 0.01756 0.01762 0.01763 Eigenvalues --- 0.01764 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01766 0.01767 0.01768 0.01789 Eigenvalues --- 0.01814 0.01891 0.02063 0.02276 0.02476 Eigenvalues --- 0.07999 0.08673 0.08994 0.14468 0.15661 Eigenvalues --- 0.15702 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16013 0.16020 Eigenvalues --- 0.16040 0.16091 0.16161 0.16605 0.19202 Eigenvalues --- 0.21271 0.21896 0.22006 0.22012 0.22053 Eigenvalues --- 0.22059 0.22100 0.22502 0.23404 0.23607 Eigenvalues --- 0.23770 0.24247 0.24513 0.24754 0.28983 Eigenvalues --- 0.34775 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34820 0.34832 0.34845 0.34995 0.35898 Eigenvalues --- 0.38264 0.38284 0.38451 0.38592 0.38678 Eigenvalues --- 0.39404 0.41272 0.41697 0.41778 0.41783 Eigenvalues --- 0.41790 0.41793 0.41806 0.41895 0.42040 Eigenvalues --- 0.42165 0.43620 0.60988 0.78425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.64474961D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78608 -2.00000 1.21392 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02117270 RMS(Int)= 0.00011705 Iteration 2 RMS(Cart)= 0.00019526 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46137 -0.00009 -0.00000 -0.00026 -0.00027 3.46111 R2 3.46421 0.00010 0.00005 0.00032 0.00037 3.46458 R3 3.46112 0.00001 0.00004 0.00031 0.00036 3.46148 R4 2.84231 0.00022 0.00007 0.00003 0.00010 2.84240 R5 2.65588 -0.00018 -0.00006 0.00003 -0.00004 2.65584 R6 2.64904 0.00004 -0.00004 0.00024 0.00020 2.64924 R7 2.63334 -0.00002 -0.00005 0.00020 0.00015 2.63349 R8 2.05342 -0.00002 0.00001 -0.00006 -0.00005 2.05336 R9 2.64071 -0.00008 0.00002 -0.00007 -0.00005 2.64066 R10 2.05351 -0.00001 -0.00000 0.00000 -0.00000 2.05351 R11 2.63634 -0.00005 -0.00006 0.00017 0.00011 2.63646 R12 2.05381 -0.00001 -0.00000 0.00001 0.00000 2.05381 R13 2.63868 -0.00005 0.00007 -0.00018 -0.00011 2.63857 R14 2.05364 -0.00001 -0.00000 -0.00001 -0.00001 2.05363 R15 2.05122 0.00006 0.00000 -0.00000 -0.00000 2.05122 R16 2.65070 0.00008 0.00010 -0.00004 0.00006 2.65077 R17 2.64925 -0.00019 -0.00011 0.00002 -0.00009 2.64916 R18 2.63533 -0.00006 -0.00001 -0.00005 -0.00006 2.63527 R19 2.05324 0.00003 0.00000 -0.00004 -0.00004 2.05320 R20 2.64095 -0.00002 0.00001 0.00011 0.00012 2.64107 R21 2.05377 -0.00001 -0.00001 0.00001 0.00000 2.05377 R22 2.63744 -0.00011 -0.00005 0.00000 -0.00005 2.63739 R23 2.05392 -0.00000 0.00000 0.00001 0.00001 2.05393 R24 2.63826 -0.00002 -0.00001 0.00011 0.00011 2.63837 R25 2.05368 -0.00001 -0.00001 0.00001 0.00000 2.05369 R26 2.05204 -0.00000 0.00000 -0.00000 0.00000 2.05204 R27 2.65179 -0.00019 -0.00018 0.00017 -0.00002 2.65178 R28 2.64964 0.00003 0.00008 -0.00000 0.00007 2.64971 R29 2.63676 0.00003 0.00008 -0.00014 -0.00006 2.63670 R30 2.05365 0.00001 0.00002 -0.00002 0.00001 2.05366 R31 2.63973 -0.00015 -0.00011 0.00021 0.00010 2.63983 R32 2.05381 -0.00001 -0.00001 0.00001 0.00001 2.05382 R33 2.63842 0.00002 0.00008 -0.00013 -0.00005 2.63836 R34 2.05389 -0.00001 -0.00000 0.00000 0.00000 2.05389 R35 2.63697 -0.00015 -0.00011 0.00024 0.00013 2.63710 R36 2.05361 -0.00000 0.00000 0.00000 0.00001 2.05362 R37 2.05237 -0.00002 -0.00002 -0.00003 -0.00005 2.05232 A1 1.85650 0.00007 0.00065 -0.00080 -0.00015 1.85635 A2 1.83722 -0.00003 -0.00028 0.00121 0.00093 1.83815 A3 2.00226 -0.00006 -0.00061 0.00144 0.00083 2.00309 A4 1.85692 0.00001 0.00006 -0.00041 -0.00035 1.85658 A5 1.94419 -0.00002 0.00021 -0.00080 -0.00060 1.94360 A6 1.95671 0.00003 0.00001 -0.00067 -0.00066 1.95605 A7 2.06812 0.00021 -0.00085 0.00302 0.00218 2.07030 A8 2.13392 -0.00025 0.00089 -0.00318 -0.00228 2.13164 A9 2.07730 0.00005 0.00013 -0.00028 -0.00014 2.07716 A10 2.10318 -0.00005 -0.00010 0.00013 0.00003 2.10320 A11 2.09185 0.00001 -0.00006 0.00011 0.00006 2.09191 A12 2.08816 0.00004 0.00015 -0.00024 -0.00009 2.08807 A13 2.09487 0.00004 0.00004 -0.00001 0.00003 2.09490 A14 2.09143 -0.00001 0.00002 -0.00003 -0.00001 2.09142 A15 2.09689 -0.00003 -0.00006 0.00004 -0.00002 2.09687 A16 2.09279 0.00001 0.00003 -0.00003 -0.00000 2.09279 A17 2.09505 -0.00003 -0.00007 0.00007 0.00000 2.09505 A18 2.09534 0.00002 0.00004 -0.00004 -0.00000 2.09534 A19 2.09681 -0.00004 -0.00004 -0.00003 -0.00007 2.09674 A20 2.09680 0.00001 0.00000 0.00002 0.00003 2.09682 A21 2.08958 0.00003 0.00003 0.00001 0.00004 2.08962 A22 2.10138 -0.00002 -0.00007 0.00022 0.00015 2.10153 A23 2.09439 -0.00001 0.00000 -0.00013 -0.00013 2.09426 A24 2.08742 0.00003 0.00007 -0.00009 -0.00002 2.08740 A25 2.16301 -0.00018 -0.00024 0.00016 -0.00008 2.16293 A26 2.03605 0.00012 0.00016 -0.00005 0.00010 2.03616 A27 2.08403 0.00005 0.00008 -0.00011 -0.00003 2.08400 A28 2.09881 -0.00005 -0.00007 0.00013 0.00006 2.09887 A29 2.10001 0.00003 -0.00001 0.00022 0.00022 2.10022 A30 2.08432 0.00002 0.00008 -0.00034 -0.00026 2.08406 A31 2.09538 -0.00002 -0.00002 -0.00002 -0.00005 2.09534 A32 2.09110 0.00005 0.00011 -0.00007 0.00003 2.09113 A33 2.09670 -0.00004 -0.00008 0.00010 0.00002 2.09671 A34 2.09410 0.00003 0.00005 -0.00003 0.00001 2.09412 A35 2.09333 -0.00002 -0.00004 0.00001 -0.00003 2.09331 A36 2.09573 -0.00001 -0.00001 0.00003 0.00002 2.09575 A37 2.09569 0.00001 0.00001 -0.00003 -0.00002 2.09567 A38 2.09645 -0.00001 -0.00002 -0.00001 -0.00003 2.09642 A39 2.09104 -0.00000 0.00001 0.00004 0.00005 2.09109 A40 2.09831 -0.00002 -0.00004 0.00007 0.00003 2.09835 A41 2.07328 -0.00002 0.00002 -0.00043 -0.00041 2.07287 A42 2.11155 0.00004 0.00002 0.00036 0.00038 2.11193 A43 2.16021 -0.00000 -0.00016 0.00114 0.00098 2.16119 A44 2.03991 -0.00005 0.00004 -0.00096 -0.00091 2.03900 A45 2.08289 0.00005 0.00013 -0.00022 -0.00010 2.08279 A46 2.09898 -0.00001 -0.00004 0.00009 0.00005 2.09903 A47 2.09796 0.00002 0.00001 0.00018 0.00019 2.09815 A48 2.08605 -0.00001 0.00003 -0.00027 -0.00024 2.08581 A49 2.09541 -0.00002 -0.00004 0.00011 0.00007 2.09548 A50 2.09152 -0.00000 -0.00001 -0.00002 -0.00004 2.09148 A51 2.09623 0.00003 0.00006 -0.00008 -0.00003 2.09620 A52 2.09395 0.00002 0.00005 -0.00011 -0.00006 2.09389 A53 2.09356 0.00000 0.00002 -0.00007 -0.00005 2.09351 A54 2.09565 -0.00002 -0.00008 0.00019 0.00011 2.09576 A55 2.09587 0.00001 0.00000 -0.00003 -0.00002 2.09585 A56 2.09654 -0.00005 -0.00012 0.00020 0.00008 2.09662 A57 2.09077 0.00004 0.00012 -0.00017 -0.00005 2.09071 A58 2.09919 -0.00005 -0.00010 0.00017 0.00007 2.09926 A59 2.07682 -0.00007 -0.00013 -0.00009 -0.00022 2.07660 A60 2.10704 0.00012 0.00023 -0.00008 0.00015 2.10720 D1 -2.90064 -0.00000 -0.01136 0.03042 0.01906 -2.88158 D2 0.33608 -0.00005 -0.01393 0.03589 0.02196 0.35804 D3 -0.93454 0.00003 -0.01114 0.03015 0.01901 -0.91553 D4 2.30218 -0.00002 -0.01371 0.03562 0.02191 2.32409 D5 1.22485 0.00001 -0.01172 0.03110 0.01939 1.24423 D6 -1.82162 -0.00004 -0.01428 0.03657 0.02229 -1.79933 D7 1.13838 -0.00001 0.00299 -0.02580 -0.02281 1.11556 D8 -2.01791 -0.00001 0.00271 -0.02598 -0.02327 -2.04119 D9 -0.81407 -0.00002 0.00299 -0.02664 -0.02365 -0.83773 D10 2.31282 -0.00002 0.00271 -0.02682 -0.02411 2.28871 D11 -2.95134 -0.00005 0.00282 -0.02507 -0.02226 -2.97360 D12 0.17555 -0.00006 0.00254 -0.02526 -0.02272 0.15283 D13 -0.59874 -0.00008 0.00047 -0.00968 -0.00921 -0.60795 D14 2.56312 -0.00009 -0.00031 -0.00719 -0.00751 2.55561 D15 1.36706 -0.00001 0.00111 -0.01023 -0.00912 1.35794 D16 -1.75427 -0.00002 0.00032 -0.00774 -0.00741 -1.76168 D17 -2.78678 -0.00001 0.00141 -0.01189 -0.01048 -2.79726 D18 0.37508 -0.00002 0.00063 -0.00940 -0.00877 0.36630 D19 -3.05894 -0.00003 -0.00240 0.00485 0.00244 -3.05650 D20 0.08272 -0.00004 -0.00298 0.00587 0.00288 0.08560 D21 -0.00933 0.00000 0.00011 -0.00061 -0.00050 -0.00982 D22 3.13234 -0.00001 -0.00047 0.00041 -0.00005 3.13228 D23 3.05573 0.00005 0.00251 -0.00472 -0.00222 3.05351 D24 -0.08694 0.00006 0.00281 -0.00553 -0.00273 -0.08967 D25 0.00975 -0.00001 -0.00003 0.00060 0.00057 0.01032 D26 -3.13292 -0.00000 0.00027 -0.00021 0.00006 -3.13286 D27 0.00321 -0.00000 -0.00018 0.00031 0.00013 0.00334 D28 -3.13961 -0.00000 -0.00016 0.00048 0.00032 -3.13928 D29 -3.13845 0.00001 0.00040 -0.00070 -0.00031 -3.13876 D30 0.00191 0.00001 0.00042 -0.00053 -0.00012 0.00180 D31 0.00261 0.00001 0.00017 0.00000 0.00017 0.00277 D32 3.14144 0.00001 0.00012 -0.00003 0.00010 3.14154 D33 -3.13776 0.00001 0.00015 -0.00017 -0.00002 -3.13778 D34 0.00107 0.00001 0.00010 -0.00020 -0.00010 0.00098 D35 -0.00218 -0.00001 -0.00009 -0.00001 -0.00010 -0.00228 D36 3.13728 0.00001 -0.00007 0.00006 -0.00001 3.13727 D37 -3.14101 -0.00002 -0.00005 0.00002 -0.00002 -3.14104 D38 -0.00155 0.00000 -0.00003 0.00009 0.00006 -0.00149 D39 -0.00407 0.00001 0.00002 -0.00030 -0.00028 -0.00435 D40 3.13859 0.00000 -0.00028 0.00051 0.00023 3.13882 D41 3.13964 -0.00001 0.00001 -0.00037 -0.00036 3.13928 D42 -0.00088 -0.00001 -0.00029 0.00044 0.00015 -0.00073 D43 3.13465 -0.00001 -0.00018 -0.00120 -0.00138 3.13327 D44 0.00312 -0.00003 -0.00024 -0.00252 -0.00276 0.00036 D45 0.00813 -0.00001 0.00011 -0.00102 -0.00091 0.00722 D46 -3.12340 -0.00002 0.00005 -0.00233 -0.00229 -3.12569 D47 -3.13546 0.00002 0.00029 0.00113 0.00142 -3.13405 D48 -0.00384 0.00001 0.00005 0.00230 0.00235 -0.00150 D49 -0.00787 0.00001 0.00002 0.00096 0.00098 -0.00689 D50 3.12375 0.00000 -0.00022 0.00213 0.00191 3.12566 D51 -0.00283 -0.00000 -0.00016 0.00034 0.00018 -0.00265 D52 -3.13918 -0.00001 -0.00006 -0.00018 -0.00024 -3.13942 D53 3.12879 0.00001 -0.00010 0.00165 0.00155 3.13033 D54 -0.00756 0.00001 -0.00000 0.00113 0.00113 -0.00643 D55 -0.00280 0.00001 0.00008 0.00041 0.00049 -0.00231 D56 -3.13910 0.00000 0.00010 -0.00027 -0.00017 -3.13927 D57 3.13354 0.00001 -0.00002 0.00093 0.00091 3.13445 D58 -0.00277 0.00001 0.00000 0.00025 0.00025 -0.00252 D59 0.00306 -0.00000 0.00005 -0.00047 -0.00043 0.00263 D60 -3.13522 0.00000 0.00004 -0.00103 -0.00098 -3.13620 D61 3.13935 0.00000 0.00003 0.00021 0.00024 3.13959 D62 0.00108 0.00000 0.00002 -0.00034 -0.00032 0.00076 D63 0.00231 -0.00001 -0.00010 -0.00022 -0.00031 0.00200 D64 -3.12909 0.00000 0.00015 -0.00141 -0.00126 -3.13035 D65 3.14059 -0.00001 -0.00009 0.00034 0.00024 3.14084 D66 0.00920 0.00000 0.00015 -0.00086 -0.00071 0.00849 D67 -3.10822 -0.00000 -0.00059 0.00190 0.00131 -3.10691 D68 0.05469 0.00001 -0.00039 0.00194 0.00155 0.05624 D69 0.01264 0.00001 0.00021 -0.00066 -0.00045 0.01219 D70 -3.10764 0.00002 0.00041 -0.00062 -0.00021 -3.10785 D71 3.11117 0.00001 0.00064 -0.00191 -0.00128 3.10990 D72 -0.04758 0.00002 0.00071 -0.00168 -0.00097 -0.04854 D73 -0.01109 -0.00000 -0.00011 0.00045 0.00034 -0.01076 D74 3.11334 0.00001 -0.00003 0.00068 0.00065 3.11399 D75 -0.00468 -0.00000 -0.00016 0.00048 0.00032 -0.00436 D76 -3.13764 -0.00000 -0.00008 0.00022 0.00014 -3.13750 D77 3.11574 -0.00002 -0.00036 0.00044 0.00009 3.11583 D78 -0.01722 -0.00002 -0.00028 0.00019 -0.00009 -0.01731 D79 -0.00494 -0.00000 0.00001 -0.00009 -0.00007 -0.00501 D80 -3.13817 -0.00000 0.00000 -0.00028 -0.00028 -3.13844 D81 3.12800 -0.00000 -0.00007 0.00017 0.00010 3.12811 D82 -0.00523 -0.00001 -0.00007 -0.00002 -0.00010 -0.00533 D83 0.00648 0.00000 0.00009 -0.00012 -0.00004 0.00644 D84 -3.13018 0.00000 0.00013 -0.00038 -0.00024 -3.13043 D85 3.13970 0.00001 0.00009 0.00007 0.00016 3.13987 D86 0.00304 0.00001 0.00014 -0.00018 -0.00004 0.00299 D87 0.00159 -0.00000 -0.00004 -0.00006 -0.00009 0.00150 D88 -3.12255 -0.00001 -0.00011 -0.00029 -0.00041 -3.12295 D89 3.13827 -0.00000 -0.00008 0.00019 0.00011 3.13838 D90 0.01414 -0.00002 -0.00016 -0.00004 -0.00020 0.01394 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.086366 0.001800 NO RMS Displacement 0.021181 0.001200 NO Predicted change in Energy=-1.124496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.017955 -0.021210 -0.128883 2 6 0 0.049097 -0.110220 1.700227 3 6 0 1.271225 0.094072 2.363435 4 6 0 1.361414 -0.064243 3.745053 5 6 0 0.232685 -0.432670 4.481870 6 6 0 -0.983474 -0.644933 3.831985 7 6 0 -1.075389 -0.487314 2.447688 8 1 0 -2.025286 -0.657189 1.950644 9 1 0 -1.862689 -0.935473 4.400808 10 1 0 0.302872 -0.556229 5.559370 11 1 0 2.311402 0.098592 4.246908 12 1 0 2.153534 0.378133 1.796403 13 6 0 -1.745723 0.120593 -0.609088 14 6 0 -2.564034 1.208688 -0.271367 15 6 0 -3.895082 1.242186 -0.685959 16 6 0 -4.418823 0.191108 -1.443718 17 6 0 -3.608505 -0.891720 -1.788245 18 6 0 -2.275679 -0.927835 -1.374068 19 1 0 -1.628889 -1.757836 -1.642263 20 1 0 -4.012160 -1.707799 -2.381655 21 1 0 -5.455902 0.220191 -1.767686 22 1 0 -4.522077 2.089726 -0.421952 23 1 0 -2.164833 2.036375 0.308346 24 6 0 0.797953 1.582102 -0.548701 25 6 0 0.663281 2.743341 0.227527 26 6 0 1.256714 3.937145 -0.184153 27 6 0 1.993123 3.979864 -1.370455 28 6 0 2.140504 2.825524 -2.141847 29 6 0 1.546591 1.630640 -1.733290 30 1 0 1.668733 0.722437 -2.316158 31 1 0 2.721519 2.853406 -3.059790 32 1 0 2.457064 4.910065 -1.687903 33 1 0 1.151123 4.831412 0.424404 34 1 0 0.112691 2.714372 1.164031 35 8 0 0.684912 -1.174350 -0.827352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831540 0.000000 3 C 2.792065 1.405409 0.000000 4 C 4.100502 2.430144 1.393580 0.000000 5 C 4.634054 2.806282 2.417393 1.397378 0.000000 6 C 4.132840 2.428274 2.790419 2.417284 1.395153 7 C 2.837494 1.401916 2.419030 2.792875 2.419078 8 H 2.983913 2.159850 3.406138 3.878302 3.399405 9 H 4.989068 3.410148 3.877147 3.403513 2.156380 10 H 5.720458 3.893110 3.402146 2.157384 1.086829 11 H 4.941842 3.412801 2.151618 1.086669 2.158358 12 H 2.902913 2.162497 1.086593 2.149509 3.399823 13 C 1.833375 2.933870 4.235395 5.352290 5.489814 14 C 2.863497 3.529186 4.784742 5.758569 5.754038 15 C 4.149501 4.804106 6.108002 6.997955 6.822761 16 C 4.632372 5.471517 6.846932 7.771724 7.558983 17 C 4.081970 5.114513 6.482284 7.483462 7.367484 18 C 2.762826 3.940098 5.252975 6.338741 6.389764 19 H 2.831657 4.086871 5.280705 6.390097 6.536553 20 H 4.915423 5.975603 7.326444 8.313431 8.170229 21 H 5.719008 6.514646 7.895335 8.771944 8.476037 22 H 5.015360 5.499004 6.730778 7.524559 7.281327 23 H 3.031400 3.383296 4.449992 5.353314 5.409490 24 C 1.831735 2.912459 3.304354 4.632954 5.448439 25 C 2.861157 3.269385 3.456924 4.554438 5.326527 26 C 4.148030 4.624974 4.610815 5.608986 6.474232 27 C 4.631563 5.471481 5.437136 6.551510 7.537858 28 C 4.081805 5.268217 5.339854 6.604038 7.624252 29 C 2.763957 4.130632 4.384064 5.737522 6.679207 30 H 2.839410 4.409976 4.738296 6.119771 7.043415 31 H 4.915577 6.211496 6.255290 7.527846 8.594721 32 H 5.718153 6.517744 6.404165 7.447227 8.459242 33 H 5.013795 5.221294 5.120220 5.919322 6.709479 34 H 3.027212 2.875738 3.105921 3.992704 4.574531 35 O 1.504135 2.815189 3.483358 4.753618 5.379818 6 7 8 9 10 6 C 0.000000 7 C 1.396269 0.000000 8 H 2.150573 1.085456 0.000000 9 H 1.086735 2.152990 2.471272 0.000000 10 H 2.155554 3.403955 4.295744 2.485105 0.000000 11 H 3.403116 3.879540 4.964967 4.303023 2.487074 12 H 3.876993 3.405747 4.307925 4.963722 4.296266 13 C 4.570577 3.187911 2.689856 5.121329 6.534883 14 C 4.771956 3.533517 2.951114 5.188307 6.732872 15 C 5.696533 4.556488 3.749058 5.894745 7.737005 16 C 6.350876 5.175118 4.239141 6.477769 8.479160 17 C 6.207952 4.952106 4.067048 6.430720 8.330598 18 C 5.371481 4.029959 3.345094 5.789629 7.406724 19 H 5.623389 4.318366 3.778563 6.103249 7.552421 20 H 6.993707 5.782453 4.880601 7.156711 9.110735 21 H 7.218543 6.120363 5.134676 7.231671 9.351580 22 H 6.172199 5.172585 4.405533 6.283565 8.127572 23 H 4.582690 3.483199 3.157831 5.066697 6.354873 24 C 5.227196 4.095149 4.385411 6.157503 6.490462 25 C 5.213858 4.288266 4.664883 6.109867 6.280574 26 C 6.491782 5.651648 6.036289 7.382069 7.354473 27 C 7.570618 6.629454 6.977074 8.505016 8.453139 28 C 7.582214 6.510046 6.799381 8.542657 8.609407 29 C 6.523170 5.370390 5.618170 7.472301 7.714410 30 H 6.834001 5.629204 5.809883 7.767705 8.094721 31 H 8.570993 7.477248 7.743442 9.541022 9.579425 32 H 8.553623 7.662443 8.020274 9.481718 9.329731 33 H 6.794002 6.110637 6.522555 7.625734 7.490933 34 H 4.427695 3.648301 4.069045 5.263100 5.481971 35 O 4.977270 3.781080 3.915341 5.820738 6.427927 11 12 13 14 15 11 H 0.000000 12 H 2.471445 0.000000 13 C 6.327831 4.588782 0.000000 14 C 6.739213 5.217369 1.402725 0.000000 15 C 8.010083 6.595033 2.425618 1.394524 0.000000 16 C 8.814063 7.330024 2.801257 2.418702 1.397594 17 C 8.511703 6.903863 2.425932 2.793484 2.418825 18 C 7.327362 5.601372 1.401873 2.421534 2.793734 19 H 7.324927 5.540172 2.146997 3.399134 3.879469 20 H 9.337469 7.734537 3.409068 3.880242 3.404629 21 H 9.824517 8.404237 3.888148 3.402793 2.156564 22 H 8.512303 7.239782 3.408907 2.152403 1.086806 23 H 6.269287 4.859257 2.165077 1.086505 2.147822 24 C 5.243014 2.964230 2.934271 3.394011 4.707330 25 C 5.085905 3.205688 3.658146 3.608271 4.885345 26 C 5.956606 4.170546 4.874553 4.695764 5.835718 27 C 6.835228 4.798665 5.427027 5.445648 6.529500 28 C 6.948493 4.636778 4.976823 5.314653 6.407407 29 C 6.220520 3.794191 3.792546 4.383207 5.555142 30 H 6.623900 4.155327 3.864559 4.725878 5.820972 31 H 7.819530 5.480165 5.781909 6.198183 7.211831 32 H 7.641562 5.724590 6.462685 6.396733 7.403174 33 H 6.193333 4.766435 5.625979 5.235515 6.291234 34 H 4.602257 3.165905 3.650389 3.390030 4.653174 35 O 5.478501 3.383954 2.762699 4.067387 5.180345 16 17 18 19 20 16 C 0.000000 17 C 1.395647 0.000000 18 C 2.418667 1.396164 0.000000 19 H 3.409037 2.165721 1.085895 0.000000 20 H 2.156606 1.086764 2.153820 2.495834 0.000000 21 H 1.086892 2.156303 3.403927 4.309797 2.485658 22 H 2.158569 3.404467 3.880529 4.966229 4.303678 23 H 3.399295 3.879900 3.410182 4.299784 4.966644 24 C 5.472721 5.203186 4.053175 4.270905 6.109039 25 C 5.927456 5.960299 4.967910 5.386163 6.962774 26 C 6.915997 7.039986 6.128762 6.548709 8.028414 27 C 7.448026 7.435396 6.504475 6.790732 8.332794 28 C 7.102979 6.855221 5.846355 5.955258 7.646162 29 C 6.143474 5.739368 4.613522 4.644753 6.516538 30 H 6.172666 5.543775 4.378278 4.180933 6.179230 31 H 7.789995 7.464048 6.489333 6.496075 8.161305 32 H 8.343022 8.394159 7.521863 7.820358 9.280532 33 H 7.486428 7.765573 6.938761 7.444311 8.791742 34 H 5.805328 5.963818 5.041024 5.559589 7.010126 35 O 5.319069 4.408699 3.020723 2.521549 4.976235 21 22 23 24 25 21 H 0.000000 22 H 2.485597 0.000000 23 H 4.294132 2.468356 0.000000 24 C 6.515476 5.345697 3.117531 0.000000 25 C 6.913145 5.266591 2.916259 1.403261 0.000000 26 C 7.834701 6.071568 3.944930 2.426846 1.395281 27 C 8.353497 6.849826 4.887139 2.802315 2.418887 28 C 8.039474 6.920219 5.016187 2.426243 2.793362 29 C 7.143211 6.225681 4.255299 1.402164 2.421393 30 H 7.163344 6.616920 4.828114 2.149694 3.400782 31 H 8.687553 7.746683 5.990687 3.409089 3.880066 32 H 9.198713 7.633175 5.796986 3.889186 3.403119 33 H 8.349934 6.357544 4.338349 3.410231 2.153321 34 H 6.769426 4.938279 2.525667 2.164502 1.086751 35 O 6.366991 6.158838 4.440677 2.772806 4.057282 26 27 28 29 30 26 C 0.000000 27 C 1.396938 0.000000 28 C 2.418543 1.396161 0.000000 29 C 2.793531 2.418655 1.395492 0.000000 30 H 3.879375 3.407405 2.162389 1.086042 0.000000 31 H 3.404326 2.157156 1.086727 2.152955 2.490457 32 H 2.156079 1.086871 2.156754 3.403770 4.307249 33 H 1.086833 2.157688 3.404131 3.880332 4.966113 34 H 2.149782 3.400164 3.879846 3.409547 4.301254 35 O 5.183439 5.345306 4.454844 3.071023 2.604275 31 32 33 34 35 31 H 0.000000 32 H 2.486334 0.000000 33 H 4.303285 2.484655 0.000000 34 H 4.966486 4.295425 2.471284 0.000000 35 O 5.035312 6.395402 6.152513 4.406268 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.012319 0.022785 0.916085 2 6 0 -0.397371 -1.641780 0.271171 3 6 0 -1.712068 -2.116087 0.418750 4 6 0 -2.043084 -3.414148 0.034650 5 6 0 -1.064067 -4.256867 -0.498282 6 6 0 0.245577 -3.797952 -0.642096 7 6 0 0.579015 -2.497862 -0.257187 8 1 0 1.601186 -2.150672 -0.370508 9 1 0 1.010803 -4.451474 -1.052375 10 1 0 -1.322050 -5.269246 -0.797832 11 1 0 -3.063552 -3.768844 0.151641 12 1 0 -2.477783 -1.467081 0.834872 13 6 0 1.621570 0.484483 0.168816 14 6 0 1.821140 0.670825 -1.207078 15 6 0 3.077704 1.031814 -1.692292 16 6 0 4.144219 1.212726 -0.807372 17 6 0 3.951107 1.034713 0.563339 18 6 0 2.694140 0.672920 1.051615 19 1 0 2.524388 0.540556 2.115960 20 1 0 4.777693 1.179730 1.253834 21 1 0 5.122257 1.496195 -1.187399 22 1 0 3.223749 1.176293 -2.759506 23 1 0 0.996867 0.543230 -1.903345 24 6 0 -1.237187 1.145667 0.185930 25 6 0 -1.771640 0.987830 -1.101933 26 6 0 -2.690501 1.912114 -1.600132 27 6 0 -3.086769 2.997617 -0.815218 28 6 0 -2.567472 3.154545 0.471239 29 6 0 -1.647030 2.232529 0.971311 30 1 0 -1.249426 2.334754 1.976770 31 1 0 -2.881863 3.992304 1.087920 32 1 0 -3.804863 3.714880 -1.204015 33 1 0 -3.102891 1.780955 -2.597096 34 1 0 -1.487919 0.133606 -1.710893 35 8 0 0.055617 0.124315 2.416165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3294888 0.3202013 0.2033546 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5476203690 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.86D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001277 0.000655 -0.000863 Ang= 0.19 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55039982 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0080 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 -0.000250732 0.000397153 0.000166730 2 6 0.000510975 -0.000151293 0.000057637 3 6 -0.000135631 0.000090388 -0.000041848 4 6 -0.000145005 -0.000020949 0.000009402 5 6 0.000030486 -0.000005244 -0.000074454 6 6 0.000033301 -0.000032589 -0.000052103 7 6 -0.000062272 0.000120671 0.000065860 8 1 -0.000047381 -0.000055204 -0.000056936 9 1 0.000011002 0.000019744 0.000008027 10 1 0.000015074 0.000033113 -0.000006404 11 1 -0.000006915 -0.000011844 0.000001538 12 1 -0.000015275 -0.000049162 -0.000010595 13 6 -0.000189156 -0.000381795 -0.000188937 14 6 -0.000050992 0.000087023 0.000010429 15 6 0.000091936 0.000010050 -0.000000214 16 6 0.000084927 -0.000070946 -0.000002376 17 6 -0.000044895 0.000103496 0.000050529 18 6 0.000043955 0.000140687 0.000074914 19 1 0.000007739 0.000003684 0.000013846 20 1 0.000011699 0.000016118 -0.000003202 21 1 0.000004710 0.000005362 -0.000000120 22 1 -0.000028608 -0.000036310 -0.000015480 23 1 0.000009001 0.000024947 0.000046666 24 6 0.000007852 0.000177775 0.000019873 25 6 -0.000085438 -0.000201635 -0.000116846 26 6 0.000113377 0.000064918 -0.000129470 27 6 -0.000085657 -0.000017986 0.000161907 28 6 -0.000125467 -0.000180736 0.000074458 29 6 0.000244484 0.000127245 -0.000082603 30 1 -0.000085003 -0.000031945 0.000043167 31 1 0.000024681 0.000042059 0.000021250 32 1 -0.000005088 -0.000014052 -0.000017694 33 1 -0.000017105 -0.000014476 -0.000002064 34 1 0.000037212 0.000005104 0.000035888 35 8 0.000098208 -0.000193372 -0.000060773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510975 RMS 0.000111082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222752 RMS 0.000053775 Search for a local minimum. Step number 24 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.76D-06 DEPred=-1.12D-06 R= 3.34D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 2.5663D+00 2.3864D-01 Trust test= 3.34D+00 RLast= 7.95D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00013 0.00245 0.00347 0.01349 0.01402 Eigenvalues --- 0.01593 0.01697 0.01752 0.01762 0.01763 Eigenvalues --- 0.01764 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01768 0.01792 Eigenvalues --- 0.01819 0.01893 0.01945 0.02203 0.02458 Eigenvalues --- 0.07816 0.08541 0.09123 0.14501 0.15191 Eigenvalues --- 0.15713 0.15993 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16015 0.16020 Eigenvalues --- 0.16041 0.16077 0.16135 0.16801 0.17748 Eigenvalues --- 0.19074 0.21917 0.22006 0.22009 0.22052 Eigenvalues --- 0.22069 0.22100 0.22133 0.23471 0.23567 Eigenvalues --- 0.23785 0.23864 0.24487 0.24803 0.27937 Eigenvalues --- 0.34780 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34819 0.34832 0.34847 0.34972 0.35989 Eigenvalues --- 0.38260 0.38279 0.38402 0.38575 0.38657 Eigenvalues --- 0.39437 0.40966 0.41712 0.41773 0.41781 Eigenvalues --- 0.41790 0.41793 0.41806 0.41896 0.41982 Eigenvalues --- 0.42130 0.43033 0.59865 0.71729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.18150860D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.72057 -0.30582 -1.41475 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06061776 RMS(Int)= 0.00096074 Iteration 2 RMS(Cart)= 0.00162035 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46111 -0.00009 -0.00067 0.00000 -0.00067 3.46044 R2 3.46458 0.00005 0.00092 -0.00003 0.00089 3.46546 R3 3.46148 -0.00003 0.00092 -0.00024 0.00067 3.46215 R4 2.84240 0.00022 0.00013 0.00022 0.00036 2.84276 R5 2.65584 -0.00022 0.00008 -0.00039 -0.00031 2.65553 R6 2.64924 0.00004 0.00053 0.00010 0.00064 2.64987 R7 2.63349 -0.00004 0.00043 -0.00001 0.00042 2.63391 R8 2.05336 -0.00002 -0.00013 -0.00003 -0.00016 2.05321 R9 2.64066 -0.00011 -0.00011 -0.00018 -0.00030 2.64037 R10 2.05351 -0.00001 -0.00000 -0.00000 -0.00000 2.05350 R11 2.63646 -0.00006 0.00035 -0.00002 0.00033 2.63678 R12 2.05381 -0.00001 0.00001 -0.00001 0.00000 2.05381 R13 2.63857 -0.00008 -0.00032 -0.00013 -0.00044 2.63812 R14 2.05363 -0.00001 -0.00001 -0.00001 -0.00002 2.05361 R15 2.05122 0.00008 -0.00006 0.00014 0.00008 2.05130 R16 2.65077 0.00008 0.00002 0.00013 0.00015 2.65092 R17 2.64916 -0.00022 -0.00006 -0.00028 -0.00034 2.64882 R18 2.63527 -0.00008 -0.00012 -0.00011 -0.00023 2.63504 R19 2.05320 0.00005 -0.00015 0.00011 -0.00004 2.05316 R20 2.64107 -0.00004 0.00031 -0.00005 0.00027 2.64134 R21 2.05377 -0.00002 0.00001 -0.00002 -0.00001 2.05376 R22 2.63739 -0.00012 -0.00003 -0.00016 -0.00019 2.63720 R23 2.05393 -0.00000 0.00003 -0.00001 0.00002 2.05394 R24 2.63837 -0.00004 0.00030 -0.00004 0.00025 2.63862 R25 2.05369 -0.00001 0.00002 -0.00002 0.00001 2.05369 R26 2.05204 -0.00000 0.00000 -0.00001 -0.00001 2.05204 R27 2.65178 -0.00019 0.00016 -0.00009 0.00007 2.65185 R28 2.64971 -0.00002 0.00018 -0.00018 0.00000 2.64971 R29 2.63670 0.00001 -0.00018 -0.00005 -0.00023 2.63647 R30 2.05366 0.00001 -0.00001 -0.00000 -0.00001 2.05365 R31 2.63983 -0.00017 0.00038 -0.00016 0.00023 2.64006 R32 2.05382 -0.00001 0.00003 -0.00002 0.00000 2.05382 R33 2.63836 0.00001 -0.00018 -0.00005 -0.00023 2.63813 R34 2.05389 -0.00001 0.00001 -0.00001 0.00000 2.05389 R35 2.63710 -0.00018 0.00046 -0.00018 0.00028 2.63737 R36 2.05362 -0.00000 0.00001 -0.00001 0.00000 2.05362 R37 2.05232 -0.00001 -0.00011 0.00000 -0.00010 2.05222 A1 1.85635 0.00005 -0.00101 -0.00023 -0.00124 1.85512 A2 1.83815 -0.00006 0.00281 -0.00052 0.00229 1.84045 A3 2.00309 -0.00004 0.00274 -0.00010 0.00264 2.00573 A4 1.85658 0.00005 -0.00126 0.00105 -0.00021 1.85637 A5 1.94360 -0.00002 -0.00179 0.00004 -0.00175 1.94185 A6 1.95605 0.00002 -0.00153 -0.00017 -0.00171 1.95434 A7 2.07030 0.00015 0.00646 0.00031 0.00674 2.07704 A8 2.13164 -0.00020 -0.00676 -0.00035 -0.00713 2.12450 A9 2.07716 0.00006 -0.00057 0.00020 -0.00038 2.07678 A10 2.10320 -0.00005 0.00022 -0.00015 0.00007 2.10328 A11 2.09191 0.00001 0.00021 0.00002 0.00023 2.09214 A12 2.08807 0.00004 -0.00043 0.00013 -0.00031 2.08776 A13 2.09490 0.00004 0.00002 0.00009 0.00011 2.09501 A14 2.09142 -0.00001 -0.00004 -0.00005 -0.00009 2.09133 A15 2.09687 -0.00003 0.00002 -0.00004 -0.00002 2.09685 A16 2.09279 0.00001 -0.00005 0.00002 -0.00003 2.09276 A17 2.09505 -0.00003 0.00010 -0.00008 0.00002 2.09507 A18 2.09534 0.00002 -0.00005 0.00006 0.00001 2.09534 A19 2.09674 -0.00003 -0.00011 -0.00005 -0.00017 2.09658 A20 2.09682 0.00000 0.00007 -0.00006 0.00002 2.09684 A21 2.08962 0.00003 0.00004 0.00011 0.00015 2.08977 A22 2.10153 -0.00003 0.00048 -0.00011 0.00038 2.10191 A23 2.09426 -0.00000 -0.00031 -0.00004 -0.00035 2.09391 A24 2.08740 0.00003 -0.00017 0.00014 -0.00003 2.08736 A25 2.16293 -0.00014 -0.00001 -0.00013 -0.00014 2.16279 A26 2.03616 0.00008 0.00018 -0.00001 0.00017 2.03633 A27 2.08400 0.00006 -0.00017 0.00013 -0.00005 2.08396 A28 2.09887 -0.00006 0.00024 -0.00012 0.00012 2.09899 A29 2.10022 0.00003 0.00053 0.00003 0.00056 2.10078 A30 2.08406 0.00003 -0.00074 0.00009 -0.00066 2.08340 A31 2.09534 -0.00002 -0.00010 0.00001 -0.00009 2.09525 A32 2.09113 0.00005 -0.00005 0.00016 0.00011 2.09123 A33 2.09671 -0.00004 0.00015 -0.00016 -0.00001 2.09670 A34 2.09412 0.00002 -0.00001 0.00002 0.00001 2.09413 A35 2.09331 -0.00002 -0.00004 -0.00002 -0.00006 2.09325 A36 2.09575 -0.00001 0.00005 -0.00000 0.00005 2.09580 A37 2.09567 0.00002 -0.00009 0.00005 -0.00004 2.09563 A38 2.09642 -0.00001 -0.00006 0.00004 -0.00002 2.09640 A39 2.09109 -0.00001 0.00015 -0.00009 0.00006 2.09115 A40 2.09835 -0.00003 0.00014 -0.00008 0.00006 2.09841 A41 2.07287 -0.00000 -0.00110 0.00018 -0.00093 2.07194 A42 2.11193 0.00003 0.00099 -0.00010 0.00089 2.11282 A43 2.16119 -0.00009 0.00287 -0.00083 0.00204 2.16322 A44 2.03900 0.00002 -0.00252 0.00064 -0.00189 2.03711 A45 2.08279 0.00007 -0.00044 0.00021 -0.00024 2.08256 A46 2.09903 -0.00001 0.00017 -0.00005 0.00012 2.09915 A47 2.09815 0.00002 0.00046 0.00005 0.00051 2.09866 A48 2.08581 -0.00001 -0.00064 -0.00001 -0.00065 2.08516 A49 2.09548 -0.00004 0.00025 -0.00014 0.00011 2.09559 A50 2.09148 0.00000 -0.00011 0.00008 -0.00004 2.09144 A51 2.09620 0.00003 -0.00014 0.00007 -0.00007 2.09613 A52 2.09389 0.00003 -0.00024 0.00012 -0.00012 2.09377 A53 2.09351 0.00001 -0.00015 0.00004 -0.00011 2.09340 A54 2.09576 -0.00003 0.00039 -0.00016 0.00023 2.09599 A55 2.09585 0.00001 -0.00008 0.00005 -0.00003 2.09582 A56 2.09662 -0.00006 0.00036 -0.00023 0.00013 2.09674 A57 2.09071 0.00004 -0.00028 0.00018 -0.00010 2.09062 A58 2.09926 -0.00006 0.00034 -0.00018 0.00016 2.09942 A59 2.07660 -0.00007 -0.00031 -0.00035 -0.00066 2.07594 A60 2.10720 0.00012 -0.00002 0.00054 0.00052 2.10771 D1 -2.88158 0.00000 0.06068 0.00162 0.06230 -2.81928 D2 0.35804 -0.00005 0.07147 -0.00027 0.07120 0.42924 D3 -0.91553 0.00005 0.06006 0.00248 0.06253 -0.85299 D4 2.32409 0.00000 0.07086 0.00058 0.07144 2.39553 D5 1.24423 0.00001 0.06193 0.00181 0.06374 1.30797 D6 -1.79933 -0.00004 0.07272 -0.00009 0.07264 -1.72669 D7 1.11556 -0.00001 -0.06053 0.00230 -0.05823 1.05733 D8 -2.04119 -0.00002 -0.06127 0.00189 -0.05938 -2.10056 D9 -0.83773 0.00002 -0.06272 0.00253 -0.06019 -0.89792 D10 2.28871 0.00000 -0.06346 0.00213 -0.06134 2.22737 D11 -2.97360 -0.00004 -0.05895 0.00204 -0.05691 -3.03052 D12 0.15283 -0.00005 -0.05969 0.00163 -0.05806 0.09478 D13 -0.60795 -0.00006 -0.02225 -0.00340 -0.02565 -0.63361 D14 2.55561 -0.00008 -0.01674 -0.00462 -0.02136 2.53426 D15 1.35794 -0.00001 -0.02269 -0.00345 -0.02614 1.33180 D16 -1.76168 -0.00003 -0.01718 -0.00466 -0.02184 -1.78352 D17 -2.79726 0.00002 -0.02666 -0.00281 -0.02946 -2.82672 D18 0.36630 -0.00000 -0.02114 -0.00402 -0.02516 0.34114 D19 -3.05650 -0.00003 0.00932 -0.00138 0.00800 -3.04851 D20 0.08560 -0.00005 0.01122 -0.00183 0.00944 0.09505 D21 -0.00982 0.00001 -0.00148 0.00042 -0.00106 -0.01089 D22 3.13228 -0.00001 0.00042 -0.00003 0.00038 3.13266 D23 3.05351 0.00004 -0.00897 0.00150 -0.00742 3.04609 D24 -0.08967 0.00006 -0.01081 0.00227 -0.00849 -0.09816 D25 0.01032 -0.00001 0.00151 -0.00041 0.00110 0.01141 D26 -3.13286 0.00000 -0.00032 0.00037 0.00003 -3.13283 D27 0.00334 -0.00000 0.00068 -0.00038 0.00031 0.00365 D28 -3.13928 -0.00001 0.00107 -0.00026 0.00081 -3.13847 D29 -3.13876 0.00001 -0.00123 0.00007 -0.00113 -3.13990 D30 0.00180 0.00001 -0.00083 0.00019 -0.00063 0.00116 D31 0.00277 0.00000 0.00013 0.00031 0.00043 0.00321 D32 3.14154 0.00001 -0.00006 0.00053 0.00047 -3.14118 D33 -3.13778 0.00001 -0.00027 0.00019 -0.00007 -3.13785 D34 0.00098 0.00002 -0.00046 0.00042 -0.00004 0.00094 D35 -0.00228 -0.00001 -0.00010 -0.00030 -0.00040 -0.00268 D36 3.13727 0.00001 0.00008 0.00009 0.00018 3.13745 D37 -3.14104 -0.00002 0.00009 -0.00052 -0.00043 -3.14147 D38 -0.00149 -0.00000 0.00027 -0.00013 0.00015 -0.00134 D39 -0.00435 0.00002 -0.00073 0.00035 -0.00037 -0.00472 D40 3.13882 -0.00000 0.00109 -0.00042 0.00069 3.13951 D41 3.13928 -0.00000 -0.00091 -0.00004 -0.00095 3.13833 D42 -0.00073 -0.00002 0.00091 -0.00081 0.00011 -0.00062 D43 3.13327 -0.00002 -0.00320 -0.00036 -0.00356 3.12971 D44 0.00036 -0.00002 -0.00661 -0.00028 -0.00689 -0.00653 D45 0.00722 -0.00000 -0.00244 0.00006 -0.00239 0.00483 D46 -3.12569 -0.00001 -0.00586 0.00014 -0.00572 -3.13141 D47 -3.13405 0.00002 0.00315 0.00036 0.00351 -3.13054 D48 -0.00150 0.00001 0.00566 0.00043 0.00609 0.00459 D49 -0.00689 0.00001 0.00245 -0.00003 0.00242 -0.00447 D50 3.12566 -0.00000 0.00496 0.00004 0.00500 3.13066 D51 -0.00265 0.00000 0.00066 -0.00003 0.00063 -0.00203 D52 -3.13942 -0.00001 -0.00046 -0.00015 -0.00061 -3.14003 D53 3.13033 0.00001 0.00405 -0.00011 0.00393 3.13427 D54 -0.00643 0.00000 0.00293 -0.00023 0.00270 -0.00373 D55 -0.00231 0.00000 0.00115 -0.00003 0.00112 -0.00119 D56 -3.13927 0.00000 -0.00050 -0.00009 -0.00059 -3.13986 D57 3.13445 0.00001 0.00227 0.00009 0.00236 3.13680 D58 -0.00252 0.00001 0.00062 0.00003 0.00065 -0.00187 D59 0.00263 0.00000 -0.00115 0.00006 -0.00109 0.00155 D60 -3.13620 0.00001 -0.00255 0.00015 -0.00240 -3.13860 D61 3.13959 0.00000 0.00050 0.00012 0.00062 3.14021 D62 0.00076 0.00001 -0.00090 0.00021 -0.00069 0.00007 D63 0.00200 -0.00000 -0.00066 -0.00003 -0.00069 0.00130 D64 -3.13035 0.00000 -0.00322 -0.00010 -0.00332 -3.13367 D65 3.14084 -0.00001 0.00074 -0.00013 0.00062 3.14145 D66 0.00849 -0.00000 -0.00182 -0.00020 -0.00201 0.00648 D67 -3.10691 -0.00001 0.00422 -0.00088 0.00335 -3.10356 D68 0.05624 0.00001 0.00446 -0.00030 0.00417 0.06041 D69 0.01219 0.00001 -0.00144 0.00037 -0.00107 0.01112 D70 -3.10785 0.00003 -0.00121 0.00095 -0.00026 -3.10810 D71 3.10990 0.00001 -0.00427 0.00095 -0.00331 3.10659 D72 -0.04854 0.00003 -0.00366 0.00149 -0.00215 -0.05070 D73 -0.01076 -0.00001 0.00095 -0.00019 0.00075 -0.01000 D74 3.11399 0.00001 0.00156 0.00035 0.00190 3.11589 D75 -0.00436 -0.00000 0.00108 -0.00026 0.00082 -0.00354 D76 -3.13750 -0.00000 0.00052 -0.00030 0.00022 -3.13728 D77 3.11583 -0.00002 0.00086 -0.00084 0.00002 3.11585 D78 -0.01731 -0.00002 0.00031 -0.00088 -0.00057 -0.01788 D79 -0.00501 -0.00000 -0.00022 -0.00002 -0.00023 -0.00525 D80 -3.13844 -0.00000 -0.00073 -0.00002 -0.00075 -3.13920 D81 3.12811 -0.00000 0.00034 0.00002 0.00036 3.12846 D82 -0.00533 -0.00000 -0.00017 0.00002 -0.00016 -0.00549 D83 0.00644 0.00000 -0.00028 0.00019 -0.00009 0.00636 D84 -3.13043 0.00001 -0.00084 0.00030 -0.00054 -3.13097 D85 3.13987 0.00000 0.00023 0.00020 0.00043 3.14030 D86 0.00299 0.00001 -0.00033 0.00030 -0.00002 0.00297 D87 0.00150 0.00000 -0.00009 -0.00009 -0.00018 0.00132 D88 -3.12295 -0.00002 -0.00071 -0.00063 -0.00134 -3.12429 D89 3.13838 -0.00000 0.00047 -0.00019 0.00028 3.13866 D90 0.01394 -0.00002 -0.00015 -0.00073 -0.00089 0.01305 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.242247 0.001800 NO RMS Displacement 0.060754 0.001200 NO Predicted change in Energy=-3.661491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.011741 -0.025010 -0.120494 2 6 0 0.045055 -0.105916 1.708600 3 6 0 1.248573 0.166591 2.380908 4 6 0 1.339144 0.006788 3.762554 5 6 0 0.229741 -0.431566 4.490084 6 6 0 -0.967554 -0.712718 3.831015 7 6 0 -1.059635 -0.553754 2.447121 8 1 0 -1.994677 -0.776812 1.942884 9 1 0 -1.831632 -1.057575 4.392627 10 1 0 0.300183 -0.555831 5.567486 11 1 0 2.274478 0.223505 4.271505 12 1 0 2.115913 0.506324 1.821615 13 6 0 -1.752719 0.126457 -0.596649 14 6 0 -2.580797 1.188861 -0.204929 15 6 0 -3.910138 1.234910 -0.623369 16 6 0 -4.422840 0.221729 -1.438393 17 6 0 -3.603486 -0.836084 -1.834926 18 6 0 -2.272134 -0.884602 -1.416838 19 1 0 -1.618446 -1.696308 -1.721775 20 1 0 -3.999157 -1.623526 -2.470884 21 1 0 -5.458852 0.260326 -1.764799 22 1 0 -4.544857 2.062126 -0.316799 23 1 0 -2.191834 1.985807 0.422795 24 6 0 0.801801 1.570411 -0.552929 25 6 0 0.654684 2.746643 0.198124 26 6 0 1.255128 3.932137 -0.226771 27 6 0 2.010398 3.952185 -1.401903 28 6 0 2.169643 2.783320 -2.148443 29 6 0 1.568951 1.596392 -1.726333 30 1 0 1.698697 0.677173 -2.289869 31 1 0 2.764737 2.793514 -3.057696 32 1 0 2.479118 4.876335 -1.729832 33 1 0 1.139855 4.838003 0.362576 34 1 0 0.089402 2.736373 1.126225 35 8 0 0.667365 -1.185260 -0.818324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831186 0.000000 3 C 2.797047 1.405244 0.000000 4 C 4.103788 2.430246 1.393803 0.000000 5 C 4.633599 2.806565 2.417526 1.397222 0.000000 6 C 4.128727 2.428627 2.790558 2.417278 1.395325 7 C 2.831972 1.402253 2.418906 2.792618 2.418908 8 H 2.974634 2.159976 3.405957 3.878091 3.399332 9 H 4.983219 3.410514 3.877274 3.403481 2.156535 10 H 5.719972 3.893393 3.402296 2.157257 1.086830 11 H 4.946857 3.412818 2.151762 1.086667 2.158204 12 H 2.912326 2.162420 1.086511 2.149454 3.399707 13 C 1.833844 2.932603 4.227908 5.345708 5.487840 14 C 2.863890 3.497591 4.732405 5.701242 5.706842 15 C 4.149869 4.783246 6.064592 6.949789 6.786983 16 C 4.632845 5.474761 6.837765 7.765084 7.564400 17 C 4.082522 5.138246 6.505465 7.514773 7.406957 18 C 2.763240 3.967881 5.284246 6.376677 6.430890 19 H 2.831051 4.130866 5.340617 6.459547 6.603223 20 H 4.915983 6.010564 7.367704 8.367266 8.231611 21 H 5.719489 6.518561 7.885761 8.765197 8.483064 22 H 5.015701 5.465340 6.665920 7.448960 7.219515 23 H 3.032209 3.321487 4.356622 5.247697 5.315126 24 C 1.832092 2.915005 3.282943 4.621369 5.455927 25 C 2.863032 3.284855 3.431313 4.547576 5.357471 26 C 4.149255 4.638514 4.580324 5.597333 6.507076 27 C 4.631924 5.477772 5.405623 6.533633 7.556687 28 C 4.081156 5.266720 5.311370 6.583217 7.626844 29 C 2.762710 4.125394 4.360779 5.719050 6.674574 30 H 2.836383 4.397217 4.720112 6.100043 7.025304 31 H 4.914287 6.206524 6.227189 7.504263 8.590478 32 H 5.718488 6.524592 6.371351 7.428212 8.480617 33 H 5.015465 5.239533 5.089948 5.911024 6.755219 34 H 3.030772 2.901678 3.085723 3.995338 4.622886 35 O 1.504323 2.817374 3.521418 4.780869 5.379476 6 7 8 9 10 6 C 0.000000 7 C 1.396034 0.000000 8 H 2.150379 1.085501 0.000000 9 H 1.086722 2.152860 2.471164 0.000000 10 H 2.155714 3.403790 4.295690 2.485292 0.000000 11 H 3.403133 3.879281 4.964755 4.303019 2.486920 12 H 3.877050 3.405749 4.307910 4.963768 4.296114 13 C 4.574375 3.194932 2.706227 5.128453 6.532724 14 C 4.744196 3.519092 2.969933 5.171580 6.683170 15 C 5.682745 4.555501 3.781755 5.893716 7.698067 16 C 6.370154 5.197090 4.280899 6.507824 8.484922 17 C 6.250300 4.988668 4.106535 6.478498 8.373343 18 C 5.410308 4.063224 3.372882 5.828708 7.450214 19 H 5.676670 4.358600 3.796939 6.151368 7.623329 20 H 7.052242 5.828548 4.920997 7.219851 9.178218 21 H 7.240975 6.144600 5.179101 7.266876 9.359221 22 H 6.140132 5.160315 4.434992 6.266803 8.059337 23 H 4.516289 3.439352 3.159368 5.015126 6.256031 24 C 5.249977 4.120354 4.422536 6.188683 6.498616 25 C 5.272260 4.346204 4.741100 6.184471 6.313640 26 C 6.555961 5.712359 6.119055 7.467539 7.391021 27 C 7.616623 6.674097 7.042133 8.569449 8.474634 28 C 7.603828 6.533261 6.837767 8.576028 8.612802 29 C 6.530694 5.380549 5.638678 7.486599 7.709840 30 H 6.819524 5.618065 5.802696 7.754245 8.075529 31 H 8.583589 7.492198 7.772068 9.563723 9.575275 32 H 8.604655 7.710744 8.090844 9.553971 9.354519 33 H 6.876172 6.184992 6.621843 7.734913 7.542518 34 H 4.508800 3.726928 4.165667 5.362257 5.532435 35 O 4.951021 3.747594 3.857145 5.780596 6.427252 11 12 13 14 15 11 H 0.000000 12 H 2.471253 0.000000 13 C 6.318754 4.578057 0.000000 14 C 6.674134 5.160603 1.402805 0.000000 15 C 7.951868 6.543857 2.425663 1.394403 0.000000 16 C 8.800967 7.311904 2.801278 2.418657 1.397736 17 C 8.541761 6.919817 2.425934 2.793418 2.418868 18 C 7.365924 5.628251 1.401693 2.421414 2.793740 19 H 7.399996 5.599342 2.146255 3.398697 3.879483 20 H 9.393073 7.768905 3.409059 3.880182 3.404687 21 H 9.810338 8.384507 3.888178 3.402731 2.156663 22 H 8.422374 7.166532 3.408983 2.152356 1.086803 23 H 6.153554 4.764688 2.165472 1.086486 2.147294 24 C 5.220929 2.915070 2.934703 3.421791 4.724393 25 C 5.057903 3.128888 3.645905 3.613513 4.878297 26 C 5.918405 4.083262 4.864890 4.715969 5.840573 27 C 6.794141 4.719763 5.426387 5.490699 6.560673 28 C 6.912263 4.577003 4.985168 5.374591 6.456559 29 C 6.193275 3.751713 3.803995 4.438599 5.600679 30 H 6.602194 4.136128 3.883626 4.787784 5.877697 31 H 7.782190 5.427696 5.794597 6.268009 7.273867 32 H 7.596496 5.642844 6.461725 6.444031 7.436856 33 H 6.153104 4.673855 5.611217 5.242285 6.281464 34 H 4.580595 3.092480 3.629513 3.361060 4.616469 35 O 5.520307 3.453842 2.761620 4.069798 5.181579 16 17 18 19 20 16 C 0.000000 17 C 1.395546 0.000000 18 C 2.418671 1.396298 0.000000 19 H 3.409369 2.166373 1.085892 0.000000 20 H 2.156503 1.086767 2.153980 2.496848 0.000000 21 H 1.086900 2.156251 3.403985 4.310335 2.485591 22 H 2.158686 3.404484 3.880536 4.966253 4.303708 23 H 3.399027 3.879837 3.410271 4.299526 4.966596 24 C 5.468077 5.180857 4.027717 4.230277 6.076922 25 C 5.902087 5.924629 4.935616 5.347237 6.919553 26 C 6.890173 6.994871 6.087595 6.493986 7.969250 27 C 7.436678 7.391259 6.460249 6.721332 8.267165 28 C 7.108218 6.821099 5.806745 5.882069 7.588040 29 C 6.154199 5.716890 4.583127 4.582728 6.475033 30 H 6.197230 5.532636 4.355322 4.118202 6.147482 31 H 7.803685 7.431246 6.449111 6.415254 8.099683 32 H 8.329906 8.345109 7.474006 7.745304 9.206813 33 H 7.449635 7.715151 6.896100 7.392561 8.728648 34 H 5.767238 5.930285 5.015524 5.538638 6.975975 35 O 5.317358 4.404040 3.014842 2.510443 4.969855 21 22 23 24 25 21 H 0.000000 22 H 2.485675 0.000000 23 H 4.293747 2.467699 0.000000 24 C 6.510049 5.374410 3.175916 0.000000 25 C 6.885504 5.269623 2.954998 1.403298 0.000000 26 C 7.805464 6.094659 4.011444 2.426857 1.395158 27 C 8.339737 6.908048 4.985470 2.802555 2.418963 28 C 8.044043 6.997110 5.125404 2.426480 2.793354 29 C 7.153780 6.291449 4.349011 1.402166 2.421259 30 H 7.188879 6.692762 4.920092 2.149245 3.400408 31 H 8.701497 7.840766 6.110139 3.409246 3.880063 32 H 9.182600 7.697575 5.899724 3.889425 3.403111 33 H 8.308056 6.362624 4.386205 3.410218 2.153189 34 H 6.728444 4.900334 2.502439 2.164842 1.086747 35 O 6.365224 6.161517 4.446466 2.771683 4.061180 26 27 28 29 30 26 C 0.000000 27 C 1.397058 0.000000 28 C 2.418459 1.396040 0.000000 29 C 2.793363 2.418655 1.395638 0.000000 30 H 3.879165 3.407542 2.162787 1.085988 0.000000 31 H 3.404338 2.157127 1.086730 2.153029 2.490963 32 H 2.156120 1.086871 2.156785 3.403886 4.307628 33 H 1.086835 2.157754 3.404027 3.880168 4.965911 34 H 2.149271 3.399979 3.879827 3.409649 4.301143 35 O 5.184896 5.342063 4.446986 3.061850 2.588001 31 32 33 34 35 31 H 0.000000 32 H 2.486553 0.000000 33 H 4.303305 2.484605 0.000000 34 H 4.966475 4.295025 2.470518 0.000000 35 O 5.024380 6.391888 6.156091 4.415259 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.010491 0.022399 0.913242 2 6 0 -0.347118 -1.655756 0.273590 3 6 0 -1.660722 -2.148870 0.351005 4 6 0 -1.947397 -3.460457 -0.023489 5 6 0 -0.924671 -4.297949 -0.476112 6 6 0 0.384427 -3.820576 -0.548984 7 6 0 0.673236 -2.507329 -0.173641 8 1 0 1.694982 -2.145455 -0.231900 9 1 0 1.183433 -4.469861 -0.896807 10 1 0 -1.148201 -5.320564 -0.768503 11 1 0 -2.967675 -3.829357 0.038086 12 1 0 -2.460928 -1.503948 0.703497 13 6 0 1.604371 0.530426 0.161950 14 6 0 1.814788 0.652878 -1.219568 15 6 0 3.055983 1.059270 -1.708073 16 6 0 4.096530 1.349064 -0.820973 17 6 0 3.892869 1.233023 0.554747 18 6 0 2.650997 0.825844 1.046283 19 1 0 2.472735 0.737197 2.113769 20 1 0 4.699598 1.460493 1.246490 21 1 0 5.062770 1.667242 -1.203719 22 1 0 3.210610 1.153129 -2.779717 23 1 0 1.011644 0.437037 -1.918729 24 6 0 -1.273101 1.106784 0.183132 25 6 0 -1.784835 0.951373 -1.114259 26 6 0 -2.729978 1.850023 -1.609838 27 6 0 -3.174902 2.908038 -0.813335 28 6 0 -2.677897 3.062544 0.482057 29 6 0 -1.731381 2.165765 0.979754 30 1 0 -1.349187 2.266084 1.991304 31 1 0 -3.029410 3.878753 1.107535 32 1 0 -3.912911 3.605614 -1.200660 33 1 0 -3.124502 1.720538 -2.614226 34 1 0 -1.463432 0.117975 -1.733264 35 8 0 0.054490 0.133071 2.412843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3286508 0.3209369 0.2031171 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.3898143287 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.87D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999866 0.003116 0.001678 -0.015969 Ang= 1.87 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55040204 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0080 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 -0.000322583 0.000394785 0.000039782 2 6 0.000543133 -0.000215575 0.000115146 3 6 -0.000138041 0.000077118 -0.000093131 4 6 -0.000204946 -0.000016057 0.000040061 5 6 0.000085944 0.000004262 -0.000090735 6 6 0.000019141 -0.000010534 -0.000107019 7 6 -0.000076509 0.000172144 0.000124882 8 1 -0.000062989 -0.000075042 -0.000079467 9 1 0.000012947 0.000011310 0.000004260 10 1 0.000010049 0.000030607 -0.000009625 11 1 -0.000000584 -0.000017385 -0.000003953 12 1 -0.000021430 -0.000083521 0.000000771 13 6 -0.000147234 -0.000340101 -0.000030467 14 6 -0.000072420 0.000079324 -0.000030862 15 6 0.000087075 -0.000026228 -0.000049528 16 6 0.000082775 -0.000045464 0.000036745 17 6 -0.000012843 0.000085922 0.000085135 18 6 0.000070916 0.000158635 0.000069314 19 1 -0.000032508 -0.000029728 -0.000003086 20 1 0.000023176 0.000018744 -0.000011540 21 1 0.000011216 0.000008759 -0.000002763 22 1 -0.000030800 -0.000036095 -0.000013194 23 1 0.000037075 0.000036826 0.000066652 24 6 0.000029204 0.000157837 -0.000127758 25 6 -0.000065231 -0.000206415 -0.000071083 26 6 0.000116727 0.000045934 -0.000123605 27 6 -0.000105640 -0.000023695 0.000174736 28 6 -0.000148528 -0.000205958 0.000083303 29 6 0.000246520 0.000189997 -0.000030116 30 1 -0.000094279 -0.000045451 0.000030356 31 1 0.000025192 0.000046195 0.000023996 32 1 0.000005309 -0.000021744 -0.000020863 33 1 -0.000020732 -0.000017615 -0.000001648 34 1 0.000008565 0.000017297 0.000006877 35 8 0.000142332 -0.000119086 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543133 RMS 0.000116295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263151 RMS 0.000061529 Search for a local minimum. Step number 25 out of a maximum of 197 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.22D-06 DEPred=-3.66D-06 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 2.5663D+00 6.8869D-01 Trust test= 6.06D-01 RLast= 2.30D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 Eigenvalues --- 0.00030 0.00248 0.00369 0.01344 0.01402 Eigenvalues --- 0.01590 0.01695 0.01754 0.01762 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01767 0.01772 0.01796 Eigenvalues --- 0.01822 0.01895 0.01938 0.02197 0.02427 Eigenvalues --- 0.07691 0.08490 0.09079 0.13256 0.15114 Eigenvalues --- 0.15711 0.15992 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16013 0.16020 Eigenvalues --- 0.16040 0.16068 0.16081 0.16491 0.17779 Eigenvalues --- 0.19596 0.21919 0.22006 0.22009 0.22051 Eigenvalues --- 0.22076 0.22112 0.22142 0.23359 0.23569 Eigenvalues --- 0.23749 0.23818 0.24371 0.24891 0.27403 Eigenvalues --- 0.34770 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34818 0.34837 0.34844 0.34965 0.35704 Eigenvalues --- 0.38259 0.38281 0.38383 0.38599 0.38644 Eigenvalues --- 0.39293 0.40712 0.41710 0.41774 0.41785 Eigenvalues --- 0.41793 0.41793 0.41806 0.41915 0.41995 Eigenvalues --- 0.42108 0.42635 0.57368 0.70231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.75266159D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30989 0.63382 -2.00000 2.05630 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05820425 RMS(Int)= 0.00098709 Iteration 2 RMS(Cart)= 0.00171632 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46044 -0.00009 0.00079 -0.00040 0.00039 3.46083 R2 3.46546 -0.00005 -0.00105 0.00053 -0.00052 3.46494 R3 3.46215 -0.00004 -0.00093 0.00051 -0.00042 3.46173 R4 2.84276 0.00015 -0.00020 0.00021 0.00002 2.84277 R5 2.65553 -0.00026 0.00001 -0.00018 -0.00017 2.65536 R6 2.64987 0.00003 -0.00073 0.00027 -0.00046 2.64941 R7 2.63391 -0.00004 -0.00056 0.00014 -0.00043 2.63348 R8 2.05321 -0.00004 0.00017 -0.00008 0.00009 2.05329 R9 2.64037 -0.00015 0.00025 -0.00012 0.00013 2.64049 R10 2.05350 -0.00001 -0.00000 -0.00000 -0.00000 2.05350 R11 2.63678 -0.00004 -0.00046 0.00009 -0.00036 2.63642 R12 2.05381 -0.00001 -0.00001 0.00000 -0.00001 2.05380 R13 2.63812 -0.00013 0.00050 -0.00013 0.00037 2.63849 R14 2.05361 -0.00001 0.00002 -0.00001 0.00001 2.05361 R15 2.05130 0.00011 0.00001 -0.00001 0.00001 2.05131 R16 2.65092 0.00006 0.00001 0.00015 0.00016 2.65108 R17 2.64882 -0.00021 0.00010 -0.00021 -0.00011 2.64871 R18 2.63504 -0.00008 0.00019 -0.00009 0.00011 2.63514 R19 2.05316 0.00008 0.00014 -0.00010 0.00004 2.05320 R20 2.64134 -0.00009 -0.00034 0.00011 -0.00023 2.64111 R21 2.05376 -0.00001 -0.00002 -0.00001 -0.00002 2.05374 R22 2.63720 -0.00011 0.00006 -0.00014 -0.00007 2.63713 R23 2.05394 -0.00001 -0.00003 0.00001 -0.00002 2.05393 R24 2.63862 -0.00008 -0.00035 0.00008 -0.00027 2.63835 R25 2.05369 -0.00002 -0.00003 -0.00001 -0.00003 2.05366 R26 2.05204 0.00000 0.00001 0.00001 0.00002 2.05205 R27 2.65185 -0.00019 -0.00032 -0.00024 -0.00055 2.65130 R28 2.64971 -0.00008 -0.00010 0.00018 0.00008 2.64979 R29 2.63647 -0.00002 0.00029 0.00001 0.00030 2.63677 R30 2.05365 0.00000 0.00004 0.00003 0.00007 2.05372 R31 2.64006 -0.00018 -0.00046 -0.00003 -0.00049 2.63956 R32 2.05382 -0.00001 -0.00003 -0.00000 -0.00003 2.05379 R33 2.63813 0.00000 0.00030 0.00001 0.00031 2.63844 R34 2.05389 -0.00001 -0.00001 -0.00000 -0.00001 2.05388 R35 2.63737 -0.00022 -0.00055 -0.00001 -0.00056 2.63682 R36 2.05362 -0.00001 -0.00001 0.00001 0.00001 2.05363 R37 2.05222 0.00001 0.00011 -0.00006 0.00004 2.05226 A1 1.85512 -0.00007 0.00196 0.00065 0.00261 1.85772 A2 1.84045 0.00003 -0.00339 0.00073 -0.00266 1.83779 A3 2.00573 -0.00006 -0.00378 0.00046 -0.00332 2.00241 A4 1.85637 0.00005 0.00113 -0.00044 0.00069 1.85706 A5 1.94185 0.00008 0.00236 -0.00062 0.00175 1.94359 A6 1.95434 -0.00002 0.00179 -0.00074 0.00107 1.95540 A7 2.07704 0.00017 -0.00870 0.00221 -0.00647 2.07057 A8 2.12450 -0.00024 0.00917 -0.00225 0.00694 2.13144 A9 2.07678 0.00008 0.00075 -0.00010 0.00066 2.07744 A10 2.10328 -0.00007 -0.00031 -0.00004 -0.00036 2.10292 A11 2.09214 0.00002 -0.00032 0.00005 -0.00026 2.09188 A12 2.08776 0.00005 0.00063 -0.00001 0.00062 2.08839 A13 2.09501 0.00005 -0.00003 0.00010 0.00008 2.09508 A14 2.09133 -0.00002 0.00009 -0.00001 0.00008 2.09141 A15 2.09685 -0.00002 -0.00006 -0.00009 -0.00016 2.09670 A16 2.09276 0.00001 0.00008 0.00000 0.00009 2.09285 A17 2.09507 -0.00003 -0.00015 -0.00007 -0.00022 2.09486 A18 2.09534 0.00001 0.00007 0.00006 0.00013 2.09547 A19 2.09658 -0.00004 0.00012 -0.00012 0.00000 2.09658 A20 2.09684 0.00001 -0.00005 0.00003 -0.00002 2.09682 A21 2.08977 0.00003 -0.00007 0.00009 0.00002 2.08979 A22 2.10191 -0.00003 -0.00060 0.00015 -0.00046 2.10145 A23 2.09391 -0.00001 0.00039 -0.00008 0.00031 2.09422 A24 2.08736 0.00004 0.00022 -0.00007 0.00015 2.08751 A25 2.16279 -0.00013 -0.00009 -0.00000 -0.00010 2.16269 A26 2.03633 0.00006 -0.00012 -0.00001 -0.00013 2.03620 A27 2.08396 0.00006 0.00022 -0.00001 0.00021 2.08417 A28 2.09899 -0.00006 -0.00029 -0.00001 -0.00029 2.09869 A29 2.10078 0.00001 -0.00063 0.00031 -0.00032 2.10047 A30 2.08340 0.00005 0.00089 -0.00029 0.00060 2.08400 A31 2.09525 -0.00001 0.00009 -0.00004 0.00005 2.09529 A32 2.09123 0.00005 0.00008 0.00014 0.00022 2.09146 A33 2.09670 -0.00004 -0.00018 -0.00010 -0.00027 2.09642 A34 2.09413 0.00002 0.00004 0.00004 0.00008 2.09421 A35 2.09325 -0.00002 0.00003 -0.00007 -0.00004 2.09321 A36 2.09580 -0.00001 -0.00007 0.00003 -0.00004 2.09576 A37 2.09563 0.00003 0.00009 -0.00004 0.00006 2.09569 A38 2.09640 -0.00000 0.00004 -0.00003 0.00001 2.09641 A39 2.09115 -0.00003 -0.00013 0.00006 -0.00007 2.09108 A40 2.09841 -0.00004 -0.00017 0.00005 -0.00011 2.09829 A41 2.07194 0.00006 0.00125 -0.00043 0.00083 2.07277 A42 2.11282 -0.00002 -0.00111 0.00038 -0.00073 2.11209 A43 2.16322 -0.00017 -0.00318 0.00097 -0.00220 2.16102 A44 2.03711 0.00009 0.00274 -0.00102 0.00172 2.03883 A45 2.08256 0.00008 0.00057 0.00001 0.00059 2.08315 A46 2.09915 -0.00002 -0.00023 0.00003 -0.00020 2.09895 A47 2.09866 0.00003 -0.00056 0.00031 -0.00025 2.09841 A48 2.08516 -0.00001 0.00079 -0.00034 0.00045 2.08562 A49 2.09559 -0.00005 -0.00028 0.00002 -0.00026 2.09532 A50 2.09144 0.00000 0.00010 -0.00009 0.00001 2.09146 A51 2.09613 0.00004 0.00018 0.00007 0.00025 2.09637 A52 2.09377 0.00003 0.00028 -0.00001 0.00027 2.09405 A53 2.09340 0.00001 0.00017 -0.00001 0.00016 2.09355 A54 2.09599 -0.00005 -0.00046 0.00002 -0.00043 2.09556 A55 2.09582 0.00001 0.00007 -0.00001 0.00006 2.09587 A56 2.09674 -0.00006 -0.00043 -0.00009 -0.00052 2.09623 A57 2.09062 0.00005 0.00035 0.00011 0.00046 2.09108 A58 2.09942 -0.00006 -0.00043 -0.00003 -0.00046 2.09896 A59 2.07594 -0.00007 0.00036 -0.00046 -0.00010 2.07584 A60 2.10771 0.00013 0.00005 0.00051 0.00056 2.10827 D1 -2.81928 -0.00001 -0.08460 0.01764 -0.06696 -2.88624 D2 0.42924 -0.00008 -0.09934 0.01916 -0.08018 0.34907 D3 -0.85299 0.00003 -0.08398 0.01774 -0.06624 -0.91923 D4 2.39553 -0.00004 -0.09872 0.01926 -0.07946 2.31607 D5 1.30797 -0.00002 -0.08660 0.01764 -0.06897 1.23900 D6 -1.72669 -0.00009 -0.10135 0.01916 -0.08219 -1.80888 D7 1.05733 0.00004 0.07240 -0.02383 0.04858 1.10590 D8 -2.10056 0.00002 0.07314 -0.02514 0.04800 -2.05257 D9 -0.89792 0.00002 0.07489 -0.02475 0.05014 -0.84777 D10 2.22737 -0.00000 0.07563 -0.02606 0.04956 2.27694 D11 -3.03052 -0.00003 0.07055 -0.02320 0.04735 -2.98316 D12 0.09478 -0.00006 0.07128 -0.02451 0.04677 0.14155 D13 -0.63361 -0.00003 0.02753 -0.01330 0.01423 -0.61938 D14 2.53426 -0.00006 0.02072 -0.01195 0.00877 2.54302 D15 1.33180 -0.00008 0.02873 -0.01244 0.01630 1.34810 D16 -1.78352 -0.00011 0.02192 -0.01108 0.01084 -1.77268 D17 -2.82672 0.00004 0.03346 -0.01392 0.01954 -2.80718 D18 0.34114 0.00001 0.02665 -0.01257 0.01408 0.35522 D19 -3.04851 -0.00004 -0.01310 0.00144 -0.01171 -3.06022 D20 0.09505 -0.00007 -0.01579 0.00146 -0.01437 0.08067 D21 -0.01089 0.00000 0.00168 -0.00018 0.00150 -0.00939 D22 3.13266 -0.00002 -0.00101 -0.00016 -0.00116 3.13150 D23 3.04609 0.00006 0.01273 -0.00132 0.01136 3.05745 D24 -0.09816 0.00008 0.01489 -0.00148 0.01336 -0.08480 D25 0.01141 -0.00002 -0.00156 0.00007 -0.00148 0.00993 D26 -3.13283 0.00001 0.00059 -0.00009 0.00051 -3.13232 D27 0.00365 0.00000 -0.00087 0.00014 -0.00075 0.00290 D28 -3.13847 -0.00001 -0.00132 0.00005 -0.00127 -3.13974 D29 -3.13990 0.00003 0.00181 0.00012 0.00191 -3.13799 D30 0.00116 0.00001 0.00136 0.00004 0.00139 0.00255 D31 0.00321 -0.00000 -0.00008 0.00002 -0.00005 0.00316 D32 -3.14118 0.00000 0.00001 0.00008 0.00009 -3.14109 D33 -3.13785 0.00001 0.00038 0.00010 0.00047 -3.13738 D34 0.00094 0.00002 0.00046 0.00016 0.00062 0.00156 D35 -0.00268 -0.00001 0.00019 -0.00013 0.00007 -0.00261 D36 3.13745 0.00000 -0.00027 0.00011 -0.00016 3.13729 D37 -3.14147 -0.00002 0.00011 -0.00019 -0.00007 -3.14155 D38 -0.00134 -0.00000 -0.00035 0.00005 -0.00030 -0.00164 D39 -0.00472 0.00002 0.00064 0.00008 0.00072 -0.00401 D40 3.13951 -0.00000 -0.00150 0.00025 -0.00128 3.13824 D41 3.13833 0.00001 0.00110 -0.00016 0.00094 3.13927 D42 -0.00062 -0.00002 -0.00104 0.00000 -0.00105 -0.00167 D43 3.12971 -0.00002 0.00372 -0.00236 0.00136 3.13107 D44 -0.00653 -0.00003 0.00762 -0.00416 0.00346 -0.00307 D45 0.00483 0.00000 0.00297 -0.00102 0.00195 0.00679 D46 -3.13141 -0.00001 0.00687 -0.00282 0.00406 -3.12735 D47 -3.13054 0.00002 -0.00353 0.00226 -0.00127 -3.13181 D48 0.00459 0.00002 -0.00669 0.00325 -0.00344 0.00115 D49 -0.00447 -0.00000 -0.00284 0.00101 -0.00183 -0.00630 D50 3.13066 -0.00000 -0.00599 0.00199 -0.00400 3.12666 D51 -0.00203 0.00000 -0.00094 0.00027 -0.00067 -0.00269 D52 -3.14003 -0.00001 0.00051 -0.00038 0.00013 -3.13990 D53 3.13427 0.00001 -0.00481 0.00206 -0.00275 3.13151 D54 -0.00373 -0.00000 -0.00337 0.00141 -0.00196 -0.00569 D55 -0.00119 -0.00001 -0.00124 0.00048 -0.00076 -0.00194 D56 -3.13986 0.00000 0.00072 -0.00005 0.00066 -3.13919 D57 3.13680 0.00001 -0.00270 0.00114 -0.00156 3.13524 D58 -0.00187 0.00001 -0.00074 0.00060 -0.00014 -0.00200 D59 0.00155 0.00000 0.00138 -0.00049 0.00089 0.00243 D60 -3.13860 0.00001 0.00297 -0.00086 0.00211 -3.13649 D61 3.14021 -0.00001 -0.00058 0.00005 -0.00054 3.13968 D62 0.00007 0.00001 0.00100 -0.00032 0.00068 0.00075 D63 0.00130 0.00000 0.00068 -0.00026 0.00041 0.00172 D64 -3.13367 -0.00000 0.00389 -0.00127 0.00263 -3.13105 D65 3.14145 -0.00001 -0.00091 0.00011 -0.00080 3.14065 D66 0.00648 -0.00001 0.00231 -0.00090 0.00141 0.00789 D67 -3.10356 -0.00003 -0.00526 0.00104 -0.00423 -3.10779 D68 0.06041 -0.00002 -0.00558 0.00137 -0.00421 0.05619 D69 0.01112 0.00000 0.00174 -0.00036 0.00137 0.01249 D70 -3.10810 0.00001 0.00142 -0.00003 0.00139 -3.10671 D71 3.10659 0.00002 0.00537 -0.00106 0.00430 3.11089 D72 -0.05070 0.00004 0.00444 -0.00034 0.00410 -0.04660 D73 -0.01000 -0.00000 -0.00107 0.00021 -0.00086 -0.01087 D74 3.11589 0.00002 -0.00200 0.00093 -0.00106 3.11483 D75 -0.00354 -0.00000 -0.00135 0.00028 -0.00107 -0.00461 D76 -3.13728 -0.00001 -0.00057 0.00002 -0.00055 -3.13783 D77 3.11585 -0.00001 -0.00105 -0.00003 -0.00109 3.11475 D78 -0.01788 -0.00001 -0.00028 -0.00030 -0.00058 -0.01846 D79 -0.00525 0.00000 0.00029 -0.00005 0.00024 -0.00500 D80 -3.13920 0.00000 0.00090 -0.00035 0.00055 -3.13865 D81 3.12846 0.00001 -0.00048 0.00021 -0.00028 3.12819 D82 -0.00549 0.00000 0.00012 -0.00009 0.00003 -0.00545 D83 0.00636 -0.00000 0.00037 -0.00010 0.00027 0.00663 D84 -3.13097 0.00000 0.00099 -0.00015 0.00084 -3.13013 D85 3.14030 -0.00000 -0.00024 0.00020 -0.00004 3.14026 D86 0.00297 0.00001 0.00039 0.00015 0.00053 0.00350 D87 0.00132 0.00000 0.00003 0.00002 0.00004 0.00136 D88 -3.12429 -0.00001 0.00097 -0.00071 0.00025 -3.12404 D89 3.13866 -0.00001 -0.00060 0.00007 -0.00052 3.13814 D90 0.01305 -0.00002 0.00035 -0.00066 -0.00031 0.01274 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.270271 0.001800 NO RMS Displacement 0.058414 0.001200 NO Predicted change in Energy=-7.483121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.015913 -0.022173 -0.128999 2 6 0 0.051301 -0.112056 1.699843 3 6 0 1.275506 0.087008 2.360265 4 6 0 1.366792 -0.068085 3.742174 5 6 0 0.237120 -0.427444 4.481850 6 6 0 -0.981337 -0.634439 3.834617 7 6 0 -1.074452 -0.480126 2.450068 8 1 0 -2.025949 -0.646333 1.954738 9 1 0 -1.861327 -0.917931 4.405776 10 1 0 0.308446 -0.547887 5.559622 11 1 0 2.318534 0.090196 4.242150 12 1 0 2.158656 0.363303 1.790780 13 6 0 -1.748479 0.118761 -0.607567 14 6 0 -2.569978 1.201225 -0.258980 15 6 0 -3.900428 1.235895 -0.675172 16 6 0 -4.420295 0.191866 -1.445281 17 6 0 -3.606938 -0.885150 -1.800141 18 6 0 -2.274688 -0.922606 -1.384254 19 1 0 -1.625558 -1.748388 -1.659745 20 1 0 -4.007736 -1.695752 -2.402891 21 1 0 -5.456951 0.221963 -1.770508 22 1 0 -4.530371 2.078509 -0.402616 23 1 0 -2.174129 2.022987 0.331368 24 6 0 0.795531 1.581365 -0.549248 25 6 0 0.651991 2.745088 0.221186 26 6 0 1.246719 3.938440 -0.190062 27 6 0 1.993342 3.977662 -1.369917 28 6 0 2.149750 2.820511 -2.135373 29 6 0 1.554476 1.626259 -1.727458 30 1 0 1.682026 0.715666 -2.305360 31 1 0 2.739076 2.846224 -3.048074 32 1 0 2.458173 4.907444 -1.687278 33 1 0 1.133966 4.834917 0.413920 34 1 0 0.094108 2.718729 1.153478 35 8 0 0.683039 -1.174696 -0.828747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831391 0.000000 3 C 2.791940 1.405156 0.000000 4 C 4.100361 2.429726 1.393578 0.000000 5 C 4.633908 2.805986 2.417443 1.397289 0.000000 6 C 4.132751 2.428268 2.790617 2.417232 1.395133 7 C 2.837288 1.402010 2.419093 2.792667 2.418912 8 H 2.983410 2.159951 3.406148 3.878143 3.399366 9 H 4.989047 3.410227 3.877337 3.403433 2.156350 10 H 5.720346 3.892809 3.402085 2.157179 1.086824 11 H 4.941825 3.412415 2.151606 1.086665 2.158168 12 H 2.902669 2.162217 1.086557 2.149671 3.399917 13 C 1.833567 2.935409 4.237160 5.353510 5.490274 14 C 2.863639 3.526017 4.784315 5.754871 5.745244 15 C 4.149550 4.803522 6.109346 6.996922 6.817689 16 C 4.632316 5.475340 6.850936 7.776095 7.563461 17 C 4.081971 5.121550 6.487860 7.491518 7.379003 18 C 2.762842 3.947008 5.257816 6.345932 6.400434 19 H 2.831506 4.095885 5.286335 6.399868 6.552378 20 H 4.915404 5.984672 7.333385 8.324462 8.187006 21 H 5.718950 6.518876 7.899840 8.777087 8.481518 22 H 5.015618 5.496419 6.731106 7.520883 7.270954 23 H 3.031650 3.373970 4.445720 5.342687 5.389364 24 C 1.831871 2.912038 3.305866 4.632854 5.446016 25 C 2.860938 3.272695 3.468403 4.563140 5.328259 26 C 4.147899 4.626801 4.619364 5.615082 6.473561 27 C 4.631284 5.469986 5.437530 6.549360 7.532095 28 C 4.081624 5.264250 5.333583 6.595648 7.615445 29 C 2.763979 4.126460 4.376825 5.729128 6.671479 30 H 2.838466 4.402958 4.725307 6.106251 7.032828 31 H 4.915722 6.206309 6.245433 7.515573 8.583498 32 H 5.717867 6.516211 6.404522 7.444861 8.452943 33 H 5.013595 5.224779 5.133316 5.930508 6.711545 34 H 3.027112 2.883347 3.126978 4.010911 4.582240 35 O 1.504332 2.814616 3.480332 4.752412 5.381418 6 7 8 9 10 6 C 0.000000 7 C 1.396231 0.000000 8 H 2.150652 1.085506 0.000000 9 H 1.086725 2.153053 2.471528 0.000000 10 H 2.155614 3.403869 4.295845 2.485198 0.000000 11 H 3.402988 3.879327 4.964802 4.302828 2.486631 12 H 3.877153 3.405733 4.307803 4.963872 4.296244 13 C 4.570429 3.187806 2.688450 5.120651 6.535257 14 C 4.759305 3.521716 2.934278 5.172325 6.723158 15 C 5.688360 4.549505 3.738031 5.883275 7.731051 16 C 6.355041 5.178802 4.242122 6.481885 8.483920 17 C 6.221506 4.964051 4.081136 6.446831 8.343266 18 C 5.384461 4.042077 3.359623 5.804768 7.418249 19 H 5.643042 4.336216 3.799911 6.126646 7.569732 20 H 7.013700 5.799406 4.900784 7.181226 9.129547 21 H 7.223709 6.124744 5.138401 7.237012 9.357525 22 H 6.157099 5.160213 4.387939 6.262832 8.115441 23 H 4.556032 3.458866 3.127708 5.034644 6.333026 24 C 5.223536 4.091758 4.381020 6.152856 6.487624 25 C 5.210168 4.283752 4.655997 6.102890 6.281768 26 C 6.486409 5.646401 6.027492 7.373331 7.352982 27 C 7.563555 6.623860 6.970607 8.496112 8.446181 28 C 7.575036 6.505071 6.795916 8.535298 8.599387 29 C 6.517499 5.366549 5.616288 7.467073 7.705910 30 H 6.827562 5.625138 5.809694 7.762946 8.083392 31 H 8.563173 7.472427 7.741547 9.533753 9.566629 32 H 8.545995 7.656565 8.013493 9.471978 9.321991 33 H 6.788928 6.105137 6.511781 7.615901 7.492284 34 H 4.425927 3.644085 4.057130 5.256088 5.489156 35 O 4.980862 3.784419 3.919894 5.825801 6.429966 11 12 13 14 15 11 H 0.000000 12 H 2.471713 0.000000 13 C 6.329389 4.591032 0.000000 14 C 6.737366 5.221456 1.402891 0.000000 15 C 8.010504 6.599608 2.425581 1.394459 0.000000 16 C 8.818675 7.333763 2.801020 2.418634 1.397614 17 C 8.518908 6.906187 2.425683 2.793461 2.418785 18 C 7.333477 5.602584 1.401636 2.421590 2.793735 19 H 7.332709 5.539462 2.146726 3.399160 3.879479 20 H 9.347078 7.736340 3.408795 3.880203 3.404567 21 H 9.829933 8.408342 3.887910 3.402688 2.156521 22 H 8.510860 7.245412 3.409038 2.152533 1.086791 23 H 6.262102 4.863894 2.165376 1.086508 2.147730 24 C 5.244104 2.969430 2.935064 3.399325 4.710333 25 C 5.098429 3.225921 3.653312 3.604880 4.879102 26 C 5.966764 4.187716 4.871906 4.697261 5.833712 27 C 6.834723 4.804261 5.428952 5.455884 6.537314 28 C 6.939446 4.631698 4.982954 5.330925 6.422448 29 C 6.211240 3.786567 3.799503 4.398659 5.569171 30 H 6.608044 4.138803 3.873908 4.743730 5.838830 31 H 7.805121 5.469578 5.790793 6.218611 7.232346 32 H 7.640909 5.730254 6.464765 6.407682 7.411912 33 H 6.210550 4.789683 5.620859 5.232181 6.283646 34 H 4.625706 3.196332 3.640912 3.375679 4.636709 35 O 5.476202 3.377100 2.763011 4.068385 5.180994 16 17 18 19 20 16 C 0.000000 17 C 1.395507 0.000000 18 C 2.418554 1.396157 0.000000 19 H 3.408979 2.165815 1.085901 0.000000 20 H 2.156461 1.086749 2.153794 2.495958 0.000000 21 H 1.086892 2.156183 3.403825 4.309770 2.485511 22 H 2.158400 3.404274 3.880517 4.966231 4.303405 23 H 3.399227 3.879888 3.410277 4.299853 4.966619 24 C 5.471602 5.199054 4.048871 4.264051 6.103020 25 C 5.918120 5.950031 4.959322 5.377403 6.951251 26 C 6.908504 7.029748 6.120145 6.538345 8.015611 27 C 7.447997 7.429344 6.498378 6.779977 8.322715 28 C 7.109957 6.854469 5.843865 5.945924 7.640865 29 C 6.151016 5.740440 4.612700 4.637397 6.513844 30 H 6.184854 5.548963 4.380406 4.174745 6.180440 31 H 7.801997 7.466751 6.489238 6.487523 8.158754 32 H 8.343174 8.387637 7.515403 7.808823 9.269427 33 H 7.474247 7.752251 6.928307 7.433369 8.776170 34 H 5.789509 5.950592 5.030964 5.552172 6.997179 35 O 5.318988 4.408100 3.019982 2.519783 4.975219 21 22 23 24 25 21 H 0.000000 22 H 2.485245 0.000000 23 H 4.294006 2.468540 0.000000 24 C 6.514060 5.351064 3.128801 0.000000 25 C 6.903056 5.262160 2.918994 1.403006 0.000000 26 C 7.826187 6.072832 3.955130 2.426600 1.395318 27 C 8.353000 6.863037 4.907437 2.801872 2.418691 28 C 8.046581 6.940967 5.041507 2.425940 2.793267 29 C 7.150805 6.243805 4.277693 1.402210 2.421461 30 H 7.175987 6.638648 4.850913 2.149241 3.400435 31 H 8.700217 7.773847 6.019795 3.409012 3.879976 32 H 9.198361 7.648070 5.818355 3.888739 3.402985 33 H 8.336142 6.352104 4.342495 3.409961 2.153330 34 H 6.752613 4.921089 2.510941 2.164455 1.086782 35 O 6.366871 6.159917 4.442348 2.772480 4.058082 26 27 28 29 30 26 C 0.000000 27 C 1.396797 0.000000 28 C 2.418567 1.396204 0.000000 29 C 2.793650 2.418581 1.395343 0.000000 30 H 3.879465 3.407725 2.162876 1.086011 0.000000 31 H 3.404159 2.156961 1.086733 2.153048 2.491637 32 H 2.155979 1.086867 2.156665 3.403594 4.307602 33 H 1.086821 2.157658 3.404195 3.880440 4.966194 34 H 2.149722 3.399929 3.879763 3.409685 4.300848 35 O 5.183610 5.343833 4.451987 3.067969 2.598428 31 32 33 34 35 31 H 0.000000 32 H 2.485820 0.000000 33 H 4.303101 2.484716 0.000000 34 H 4.966401 4.295249 2.471134 0.000000 35 O 5.031948 6.393794 6.153292 4.408493 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.013443 0.023053 0.915882 2 6 0 -0.444964 -1.630141 0.274939 3 6 0 -1.771683 -2.067276 0.427228 4 6 0 -2.140579 -3.354713 0.041893 5 6 0 -1.188167 -4.223358 -0.497351 6 6 0 0.133276 -3.801337 -0.645947 7 6 0 0.504763 -2.512017 -0.259800 8 1 0 1.535933 -2.193505 -0.376258 9 1 0 0.877865 -4.475228 -1.061194 10 1 0 -1.476194 -5.227202 -0.798227 11 1 0 -3.170006 -3.681035 0.162870 12 1 0 -2.516639 -1.398109 0.848965 13 6 0 1.636646 0.436879 0.170277 14 6 0 1.845703 0.603651 -1.206889 15 6 0 3.112004 0.930826 -1.690577 16 6 0 4.178744 1.097239 -0.803054 17 6 0 3.976307 0.938215 0.568503 18 6 0 2.709597 0.610076 1.055354 19 1 0 2.532727 0.492227 2.120253 20 1 0 4.803259 1.071794 1.260840 21 1 0 5.164434 1.354443 -1.181992 22 1 0 3.266019 1.059981 -2.758619 23 1 0 1.021846 0.486043 -1.905406 24 6 0 -1.202747 1.180049 0.182401 25 6 0 -1.731154 1.041647 -1.109905 26 6 0 -2.624155 1.990138 -1.609732 27 6 0 -3.000383 3.080282 -0.821644 28 6 0 -2.487196 3.217926 0.469510 29 6 0 -1.592514 2.271927 0.971119 30 1 0 -1.198806 2.358868 1.979512 31 1 0 -2.786789 4.059549 1.088303 32 1 0 -3.698212 3.816651 -1.211612 33 1 0 -3.031944 1.874192 -2.610453 34 1 0 -1.464025 0.183773 -1.721288 35 8 0 0.057238 0.126460 2.416016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3296009 0.3198884 0.2034432 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5325542633 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.85D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999545 -0.002592 -0.000926 0.030025 Ang= -3.46 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55040034 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0080 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 -0.000038461 0.000076626 0.000030183 2 6 0.000035067 0.000020714 0.000032967 3 6 -0.000052560 0.000029636 -0.000019231 4 6 -0.000038732 -0.000018681 -0.000010917 5 6 0.000004008 -0.000003798 -0.000024203 6 6 0.000029005 -0.000015515 -0.000028551 7 6 -0.000002282 0.000021222 0.000041061 8 1 -0.000015141 -0.000013309 -0.000010016 9 1 0.000003083 0.000004447 0.000003280 10 1 0.000002473 0.000014425 -0.000002606 11 1 0.000000512 -0.000001712 -0.000003989 12 1 0.000003359 0.000021626 -0.000004158 13 6 -0.000061737 -0.000123469 -0.000026322 14 6 -0.000052269 0.000008318 -0.000013065 15 6 0.000048385 -0.000005128 0.000004710 16 6 0.000025044 -0.000026365 0.000000615 17 6 -0.000030738 0.000043092 0.000022511 18 6 0.000058144 0.000044923 0.000030736 19 1 0.000008060 0.000010822 0.000006716 20 1 0.000008251 0.000003826 -0.000002467 21 1 0.000003962 0.000004010 -0.000001176 22 1 -0.000006875 -0.000009392 -0.000004258 23 1 0.000009678 0.000024685 -0.000000837 24 6 0.000034765 -0.000003372 -0.000056346 25 6 -0.000004892 -0.000065179 -0.000004463 26 6 0.000024049 0.000013781 -0.000035999 27 6 -0.000035758 -0.000008653 0.000050014 28 6 -0.000043056 -0.000060323 0.000027664 29 6 0.000058719 0.000069697 0.000013698 30 1 -0.000018816 -0.000015973 0.000003297 31 1 0.000005998 0.000013167 0.000006909 32 1 0.000005295 -0.000008511 -0.000005964 33 1 -0.000005112 -0.000005301 -0.000000687 34 1 0.000030062 0.000002184 0.000025951 35 8 0.000008508 -0.000042520 -0.000045058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123469 RMS 0.000030258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105500 RMS 0.000025105 Search for a local minimum. Step number 26 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= 1.70D-06 DEPred=-7.48D-07 R=-2.27D+00 Trust test=-2.27D+00 RLast= 2.22D-01 DXMaxT set to 7.63D-01 ITU= -1 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00009 0.00153 0.00310 0.01315 0.01382 Eigenvalues --- 0.01427 0.01675 0.01731 0.01749 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01768 0.01769 0.01794 Eigenvalues --- 0.01819 0.01832 0.01939 0.02100 0.02374 Eigenvalues --- 0.06660 0.08428 0.08901 0.11003 0.14062 Eigenvalues --- 0.15670 0.15882 0.15992 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16020 0.16040 0.16066 0.16194 0.17912 Eigenvalues --- 0.21092 0.21911 0.21990 0.22009 0.22011 Eigenvalues --- 0.22057 0.22107 0.22695 0.23331 0.23564 Eigenvalues --- 0.23737 0.24090 0.24318 0.25977 0.28065 Eigenvalues --- 0.34729 0.34807 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34823 0.34835 0.34852 0.34902 0.35570 Eigenvalues --- 0.37839 0.38281 0.38297 0.38519 0.38638 Eigenvalues --- 0.39087 0.40835 0.41459 0.41738 0.41787 Eigenvalues --- 0.41792 0.41798 0.41808 0.41834 0.41926 Eigenvalues --- 0.42049 0.43581 0.48800 0.68066 Eigenvalue 1 is 9.20D-05 Eigenvector: D4 D6 D3 D2 D5 1 0.28488 0.27769 0.27668 0.27586 0.26950 D1 D10 D8 D12 D9 1 0.26766 -0.25402 -0.24671 -0.24079 -0.23583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.12461390D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 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 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35148 0.50526 0.00000 0.14325 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08117858 RMS(Int)= 0.00164392 Iteration 2 RMS(Cart)= 0.00277392 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46083 -0.00003 -0.00012 -0.00142 -0.00154 3.45929 R2 3.46494 -0.00002 0.00016 0.00174 0.00190 3.46684 R3 3.46173 -0.00004 0.00012 0.00064 0.00076 3.46250 R4 2.84277 0.00006 -0.00008 0.00156 0.00149 2.84426 R5 2.65536 -0.00007 0.00016 -0.00229 -0.00213 2.65323 R6 2.64941 0.00000 0.00018 0.00106 0.00123 2.65065 R7 2.63348 -0.00003 0.00019 0.00022 0.00042 2.63390 R8 2.05329 0.00001 -0.00003 -0.00035 -0.00038 2.05291 R9 2.64049 -0.00004 -0.00003 -0.00119 -0.00122 2.63928 R10 2.05350 -0.00000 0.00000 -0.00001 -0.00001 2.05349 R11 2.63642 -0.00002 0.00017 0.00014 0.00032 2.63673 R12 2.05380 -0.00000 0.00001 -0.00007 -0.00006 2.05374 R13 2.63849 -0.00003 -0.00016 -0.00102 -0.00119 2.63731 R14 2.05361 -0.00000 0.00000 -0.00010 -0.00010 2.05352 R15 2.05131 0.00002 -0.00002 0.00053 0.00051 2.05182 R16 2.65108 0.00002 -0.00014 0.00086 0.00073 2.65181 R17 2.64871 -0.00010 0.00013 -0.00166 -0.00152 2.64719 R18 2.63514 -0.00005 -0.00003 -0.00074 -0.00077 2.63438 R19 2.05320 0.00002 -0.00002 -0.00009 -0.00011 2.05309 R20 2.64111 -0.00002 0.00009 -0.00003 0.00007 2.64118 R21 2.05374 -0.00000 0.00002 -0.00011 -0.00009 2.05364 R22 2.63713 -0.00004 0.00008 -0.00116 -0.00108 2.63605 R23 2.05393 -0.00000 0.00001 -0.00003 -0.00002 2.05391 R24 2.63835 -0.00000 0.00012 -0.00009 0.00003 2.63838 R25 2.05366 -0.00000 0.00002 -0.00010 -0.00008 2.05357 R26 2.05205 -0.00001 -0.00001 0.00003 0.00002 2.05207 R27 2.65130 -0.00004 0.00035 -0.00140 -0.00105 2.65025 R28 2.64979 -0.00004 -0.00006 -0.00012 -0.00018 2.64961 R29 2.63677 -0.00001 -0.00015 -0.00001 -0.00016 2.63661 R30 2.05372 0.00001 -0.00004 0.00009 0.00005 2.05377 R31 2.63956 -0.00006 0.00027 -0.00103 -0.00076 2.63880 R32 2.05379 -0.00000 0.00002 -0.00010 -0.00009 2.05371 R33 2.63844 -0.00000 -0.00016 0.00005 -0.00011 2.63834 R34 2.05388 -0.00000 0.00000 -0.00004 -0.00003 2.05385 R35 2.63682 -0.00007 0.00030 -0.00116 -0.00086 2.63596 R36 2.05363 -0.00000 -0.00001 0.00001 0.00001 2.05364 R37 2.05226 0.00001 -0.00001 -0.00008 -0.00009 2.05217 A1 1.85772 -0.00000 -0.00149 0.00334 0.00185 1.85957 A2 1.83779 -0.00010 0.00126 -0.00092 0.00034 1.83813 A3 2.00241 0.00006 0.00165 -0.00001 0.00164 2.00405 A4 1.85706 0.00011 -0.00037 0.00240 0.00202 1.85908 A5 1.94359 -0.00005 -0.00080 -0.00178 -0.00257 1.94102 A6 1.95540 -0.00001 -0.00035 -0.00254 -0.00288 1.95252 A7 2.07057 -0.00006 0.00292 0.00662 0.00955 2.08012 A8 2.13144 0.00004 -0.00315 -0.00685 -0.00998 2.12146 A9 2.07744 0.00002 -0.00036 0.00061 0.00026 2.07770 A10 2.10292 -0.00001 0.00022 -0.00084 -0.00062 2.10230 A11 2.09188 0.00000 0.00013 0.00030 0.00043 2.09231 A12 2.08839 0.00000 -0.00035 0.00054 0.00019 2.08858 A13 2.09508 0.00001 -0.00007 0.00074 0.00067 2.09575 A14 2.09141 -0.00001 -0.00004 -0.00031 -0.00034 2.09106 A15 2.09670 0.00000 0.00011 -0.00043 -0.00032 2.09637 A16 2.09285 0.00000 -0.00005 0.00009 0.00004 2.09289 A17 2.09486 -0.00001 0.00014 -0.00060 -0.00047 2.09439 A18 2.09547 0.00001 -0.00008 0.00052 0.00043 2.09590 A19 2.09658 -0.00000 0.00003 -0.00062 -0.00059 2.09599 A20 2.09682 -0.00000 0.00001 -0.00011 -0.00010 2.09671 A21 2.08979 0.00001 -0.00004 0.00073 0.00069 2.09048 A22 2.10145 -0.00002 0.00022 0.00004 0.00025 2.10170 A23 2.09422 0.00001 -0.00013 -0.00030 -0.00043 2.09379 A24 2.08751 0.00001 -0.00009 0.00026 0.00017 2.08769 A25 2.16269 0.00002 0.00009 0.00149 0.00158 2.16427 A26 2.03620 -0.00004 0.00004 -0.00182 -0.00178 2.03442 A27 2.08417 0.00003 -0.00013 0.00024 0.00011 2.08427 A28 2.09869 -0.00002 0.00017 -0.00053 -0.00036 2.09833 A29 2.10047 0.00001 0.00009 0.00140 0.00149 2.10195 A30 2.08400 0.00001 -0.00026 -0.00084 -0.00110 2.08289 A31 2.09529 -0.00000 -0.00001 0.00013 0.00011 2.09541 A32 2.09146 0.00001 -0.00016 0.00099 0.00082 2.09228 A33 2.09642 -0.00001 0.00018 -0.00111 -0.00093 2.09549 A34 2.09421 0.00000 -0.00006 0.00006 0.00000 2.09421 A35 2.09321 -0.00000 0.00004 -0.00024 -0.00020 2.09301 A36 2.09576 0.00000 0.00002 0.00018 0.00020 2.09596 A37 2.09569 0.00000 -0.00003 0.00004 0.00001 2.09570 A38 2.09641 0.00000 -0.00000 0.00021 0.00021 2.09662 A39 2.09108 -0.00001 0.00003 -0.00024 -0.00021 2.09087 A40 2.09829 -0.00001 0.00006 0.00008 0.00014 2.09843 A41 2.07277 -0.00001 -0.00035 -0.00032 -0.00066 2.07210 A42 2.11209 0.00002 0.00029 0.00025 0.00054 2.11264 A43 2.16102 -0.00009 0.00100 -0.00054 0.00046 2.16148 A44 2.03883 0.00006 -0.00072 -0.00045 -0.00117 2.03767 A45 2.08315 0.00002 -0.00033 0.00105 0.00071 2.08386 A46 2.09895 -0.00000 0.00011 -0.00015 -0.00005 2.09890 A47 2.09841 0.00001 0.00006 0.00134 0.00140 2.09981 A48 2.08562 -0.00001 -0.00017 -0.00125 -0.00142 2.08419 A49 2.09532 -0.00002 0.00015 -0.00064 -0.00049 2.09483 A50 2.09146 0.00000 0.00000 -0.00009 -0.00009 2.09137 A51 2.09637 0.00001 -0.00015 0.00073 0.00059 2.09696 A52 2.09405 0.00001 -0.00015 0.00054 0.00039 2.09444 A53 2.09355 0.00001 -0.00008 0.00031 0.00023 2.09379 A54 2.09556 -0.00002 0.00023 -0.00085 -0.00061 2.09494 A55 2.09587 0.00001 -0.00003 0.00018 0.00016 2.09603 A56 2.09623 -0.00002 0.00031 -0.00154 -0.00123 2.09499 A57 2.09108 0.00001 -0.00028 0.00135 0.00107 2.09215 A58 2.09896 -0.00002 0.00027 -0.00099 -0.00073 2.09823 A59 2.07584 -0.00001 0.00019 -0.00304 -0.00286 2.07299 A60 2.10827 0.00003 -0.00046 0.00410 0.00364 2.11191 D1 -2.88624 0.00000 0.03177 0.05571 0.08748 -2.79876 D2 0.34907 -0.00001 0.03865 0.05086 0.08951 0.43858 D3 -0.91923 0.00007 0.03127 0.05941 0.09069 -0.82855 D4 2.31607 0.00006 0.03816 0.05456 0.09272 2.40879 D5 1.23900 0.00002 0.03282 0.05549 0.08831 1.32731 D6 -1.80888 0.00001 0.03970 0.05064 0.09034 -1.71854 D7 1.10590 -0.00003 -0.01989 -0.04599 -0.06588 1.04003 D8 -2.05257 -0.00004 -0.01929 -0.05236 -0.07165 -2.12421 D9 -0.84777 0.00004 -0.02051 -0.04745 -0.06796 -0.91574 D10 2.27694 0.00003 -0.01990 -0.05383 -0.07373 2.20321 D11 -2.98316 0.00001 -0.01937 -0.04483 -0.06420 -3.04736 D12 0.14155 0.00000 -0.01876 -0.05121 -0.06997 0.07158 D13 -0.61938 0.00003 -0.00423 -0.05117 -0.05541 -0.67479 D14 2.54302 0.00001 -0.00155 -0.05455 -0.05610 2.48692 D15 1.34810 0.00002 -0.00552 -0.04681 -0.05233 1.29577 D16 -1.77268 0.00000 -0.00284 -0.05019 -0.05302 -1.82571 D17 -2.80718 0.00003 -0.00695 -0.04894 -0.05589 -2.86307 D18 0.35522 0.00001 -0.00427 -0.05231 -0.05659 0.29864 D19 -3.06022 0.00000 0.00610 -0.00205 0.00404 -3.05618 D20 0.08067 0.00001 0.00756 -0.00394 0.00360 0.08427 D21 -0.00939 0.00001 -0.00075 0.00223 0.00148 -0.00791 D22 3.13150 0.00001 0.00071 0.00033 0.00104 3.13254 D23 3.05745 -0.00001 -0.00599 0.00253 -0.00347 3.05398 D24 -0.08480 0.00000 -0.00706 0.00635 -0.00072 -0.08552 D25 0.00993 -0.00001 0.00072 -0.00265 -0.00193 0.00801 D26 -3.13232 0.00000 -0.00035 0.00117 0.00083 -3.13149 D27 0.00290 -0.00000 0.00042 -0.00148 -0.00106 0.00185 D28 -3.13974 -0.00000 0.00066 -0.00123 -0.00057 -3.14031 D29 -3.13799 -0.00001 -0.00103 0.00042 -0.00062 -3.13861 D30 0.00255 -0.00000 -0.00079 0.00066 -0.00013 0.00242 D31 0.00316 0.00000 -0.00005 0.00112 0.00107 0.00423 D32 -3.14109 0.00001 -0.00014 0.00270 0.00256 -3.13853 D33 -3.13738 -0.00000 -0.00029 0.00087 0.00058 -3.13680 D34 0.00156 0.00000 -0.00038 0.00245 0.00207 0.00362 D35 -0.00261 -0.00000 0.00003 -0.00155 -0.00152 -0.00413 D36 3.13729 0.00000 0.00008 0.00084 0.00092 3.13820 D37 -3.14155 -0.00001 0.00011 -0.00312 -0.00301 3.13863 D38 -0.00164 -0.00000 0.00017 -0.00074 -0.00057 -0.00222 D39 -0.00401 0.00001 -0.00037 0.00234 0.00197 -0.00204 D40 3.13824 -0.00000 0.00070 -0.00146 -0.00078 3.13746 D41 3.13927 0.00000 -0.00042 -0.00003 -0.00046 3.13881 D42 -0.00167 -0.00001 0.00064 -0.00384 -0.00320 -0.00487 D43 3.13107 -0.00000 -0.00017 -0.00854 -0.00872 3.12235 D44 -0.00307 0.00000 -0.00086 -0.01224 -0.01311 -0.01618 D45 0.00679 0.00001 -0.00079 -0.00198 -0.00277 0.00401 D46 -3.12735 0.00001 -0.00148 -0.00568 -0.00717 -3.13452 D47 -3.13181 0.00000 0.00012 0.00799 0.00810 -3.12371 D48 0.00115 0.00000 0.00102 0.01042 0.01144 0.01259 D49 -0.00630 -0.00001 0.00070 0.00193 0.00263 -0.00367 D50 3.12666 -0.00001 0.00160 0.00436 0.00597 3.13263 D51 -0.00269 -0.00000 0.00032 0.00059 0.00091 -0.00179 D52 -3.13990 -0.00000 0.00004 -0.00162 -0.00159 -3.14148 D53 3.13151 -0.00001 0.00100 0.00427 0.00527 3.13678 D54 -0.00569 -0.00001 0.00072 0.00206 0.00277 -0.00292 D55 -0.00194 -0.00000 0.00026 0.00087 0.00113 -0.00082 D56 -3.13919 0.00000 -0.00032 0.00012 -0.00020 -3.13940 D57 3.13524 -0.00000 0.00054 0.00309 0.00363 3.13888 D58 -0.00200 0.00000 -0.00004 0.00234 0.00230 0.00029 D59 0.00243 0.00000 -0.00036 -0.00092 -0.00128 0.00116 D60 -3.13649 0.00001 -0.00088 -0.00063 -0.00151 -3.13801 D61 3.13968 -0.00000 0.00022 -0.00017 0.00006 3.13974 D62 0.00075 0.00000 -0.00030 0.00012 -0.00018 0.00057 D63 0.00172 0.00000 -0.00012 -0.00049 -0.00061 0.00110 D64 -3.13105 0.00000 -0.00105 -0.00298 -0.00402 -3.13507 D65 3.14065 -0.00000 0.00040 -0.00077 -0.00037 3.14028 D66 0.00789 -0.00000 -0.00053 -0.00326 -0.00379 0.00410 D67 -3.10779 -0.00001 0.00208 -0.00202 0.00005 -3.10774 D68 0.05619 0.00001 0.00191 0.00161 0.00352 0.05971 D69 0.01249 0.00001 -0.00067 0.00142 0.00075 0.01324 D70 -3.10671 0.00003 -0.00084 0.00505 0.00421 -3.10250 D71 3.11089 0.00000 -0.00213 0.00222 0.00009 3.11097 D72 -0.04660 0.00001 -0.00221 0.00696 0.00474 -0.04186 D73 -0.01087 -0.00001 0.00040 -0.00098 -0.00058 -0.01144 D74 3.11483 -0.00000 0.00032 0.00376 0.00408 3.11891 D75 -0.00461 -0.00001 0.00053 -0.00087 -0.00034 -0.00495 D76 -3.13783 -0.00000 0.00031 -0.00130 -0.00100 -3.13883 D77 3.11475 -0.00002 0.00069 -0.00444 -0.00374 3.11101 D78 -0.01846 -0.00001 0.00047 -0.00487 -0.00440 -0.02286 D79 -0.00500 -0.00000 -0.00011 -0.00012 -0.00023 -0.00524 D80 -3.13865 0.00000 -0.00021 -0.00056 -0.00077 -3.13941 D81 3.12819 -0.00001 0.00011 0.00031 0.00042 3.12861 D82 -0.00545 -0.00000 0.00002 -0.00013 -0.00011 -0.00557 D83 0.00663 0.00000 -0.00016 0.00056 0.00040 0.00703 D84 -3.13013 0.00001 -0.00043 0.00117 0.00074 -3.12939 D85 3.14026 -0.00000 -0.00006 0.00100 0.00094 3.14120 D86 0.00350 -0.00000 -0.00033 0.00162 0.00128 0.00478 D87 0.00136 0.00000 0.00001 -0.00001 0.00001 0.00137 D88 -3.12404 -0.00000 0.00008 -0.00477 -0.00469 -3.12873 D89 3.13814 0.00000 0.00028 -0.00063 -0.00034 3.13780 D90 0.01274 -0.00001 0.00036 -0.00539 -0.00504 0.00770 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.321661 0.001800 NO RMS Displacement 0.081523 0.001200 NO Predicted change in Energy=-3.893462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000040 -0.027433 -0.123181 2 6 0 0.049697 -0.111174 1.704802 3 6 0 1.250132 0.182477 2.371151 4 6 0 1.346818 0.028948 3.753091 5 6 0 0.246641 -0.421757 4.485959 6 6 0 -0.948637 -0.723224 3.832283 7 6 0 -1.047334 -0.570238 2.448606 8 1 0 -1.979961 -0.810765 1.947344 9 1 0 -1.805883 -1.077167 4.398601 10 1 0 0.322560 -0.538293 5.563814 11 1 0 2.280637 0.260411 4.258302 12 1 0 2.110891 0.530843 1.807321 13 6 0 -1.767191 0.126760 -0.591226 14 6 0 -2.599324 1.178776 -0.178912 15 6 0 -3.927000 1.230061 -0.600846 16 6 0 -4.434146 0.233314 -1.439132 17 6 0 -3.611141 -0.813385 -1.854978 18 6 0 -2.281168 -0.867488 -1.433617 19 1 0 -1.624951 -1.671767 -1.752546 20 1 0 -4.002200 -1.587764 -2.509451 21 1 0 -5.469048 0.276608 -1.768397 22 1 0 -4.566413 2.047408 -0.278196 23 1 0 -2.215981 1.962136 0.468983 24 6 0 0.794553 1.565701 -0.556511 25 6 0 0.619996 2.749867 0.174342 26 6 0 1.229847 3.932110 -0.246437 27 6 0 2.022576 3.938650 -1.395982 28 6 0 2.210283 2.760540 -2.121275 29 6 0 1.600050 1.577623 -1.704099 30 1 0 1.745528 0.650351 -2.250284 31 1 0 2.836314 2.762560 -3.009576 32 1 0 2.498825 4.859687 -1.721739 33 1 0 1.091954 4.845135 0.326669 34 1 0 0.028548 2.749538 1.086122 35 8 0 0.650420 -1.188101 -0.826838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830575 0.000000 3 C 2.797978 1.404029 0.000000 4 C 4.103985 2.428507 1.393800 0.000000 5 C 4.632549 2.805367 2.417541 1.396645 0.000000 6 C 4.126700 2.428467 2.791019 2.416846 1.395300 7 C 2.829408 1.402662 2.418870 2.791535 2.418103 8 H 2.969978 2.160501 3.405825 3.877280 3.399066 9 H 4.980915 3.410699 3.877690 3.402894 2.156396 10 H 5.718999 3.892154 3.401911 2.156289 1.086792 11 H 4.947902 3.411090 2.151593 1.086661 2.157388 12 H 2.914539 2.161300 1.086355 2.149821 3.399702 13 C 1.834574 2.937590 4.228832 5.345999 5.489462 14 C 2.866063 3.497092 4.723743 5.688127 5.694053 15 C 4.150960 4.788428 6.060767 6.943529 6.784052 16 C 4.632603 5.487061 6.843381 7.773062 7.579287 17 C 4.081285 5.154305 6.517966 7.532683 7.432586 18 C 2.761608 3.981785 5.296109 6.392794 6.452121 19 H 2.828250 4.146462 5.358096 6.483508 6.632067 20 H 4.913879 6.029769 7.385190 8.393163 8.267284 21 H 5.719197 6.532229 7.892534 8.775203 8.501398 22 H 5.018042 5.468110 6.658018 7.435843 7.208289 23 H 3.036352 3.310461 4.335824 5.216907 5.280487 24 C 1.832274 2.912088 3.269873 4.608610 5.447633 25 C 2.861181 3.294405 3.437228 4.554023 5.365504 26 C 4.147987 4.642007 4.572956 5.589685 6.505261 27 C 4.630422 5.468837 5.375574 6.500413 7.534210 28 C 4.080527 5.249165 5.267845 6.535698 7.591999 29 C 2.763294 4.108069 4.321636 5.678331 6.644249 30 H 2.833896 4.370179 4.671400 6.048605 6.983769 31 H 4.915307 6.184573 6.174546 7.444790 8.545719 32 H 5.716962 6.515280 6.339344 7.391680 8.455856 33 H 5.013654 5.248861 5.093653 5.916163 6.764199 34 H 3.028993 2.926924 3.119836 4.031399 4.654414 35 O 1.505119 2.815997 3.530619 4.789773 5.382948 6 7 8 9 10 6 C 0.000000 7 C 1.395603 0.000000 8 H 2.150416 1.085776 0.000000 9 H 1.086674 2.152871 2.471828 0.000000 10 H 2.156000 3.403256 4.295893 2.485633 0.000000 11 H 3.402535 3.878192 4.963935 4.302144 2.485228 12 H 3.877353 3.405585 4.307504 4.964025 4.295628 13 C 4.578202 3.200715 2.714509 5.133158 6.534054 14 C 4.736249 3.517324 2.977053 5.164538 6.668180 15 C 5.686704 4.564286 3.801210 5.900585 7.693430 16 C 6.391523 5.218304 4.310608 6.534850 8.500758 17 C 6.280287 5.015283 4.137440 6.514276 8.401675 18 C 5.433798 4.084405 3.394825 5.855308 7.473407 19 H 5.705037 4.381402 3.815304 6.182466 7.655500 20 H 7.091493 5.860796 4.955422 7.266753 9.218598 21 H 7.266457 6.168615 5.211797 7.299544 9.379131 22 H 6.136835 5.164439 4.451057 6.265455 8.044687 23 H 4.486547 3.420169 3.151227 4.984720 6.217204 24 C 5.247800 4.121348 4.428861 6.188712 6.489064 25 C 5.282377 4.356072 4.751990 6.194791 6.320354 26 C 6.561546 5.720135 6.132732 7.475619 7.386926 27 C 7.608937 6.673475 7.053727 8.566954 8.448185 28 C 7.586847 6.526099 6.845876 8.565417 8.573587 29 C 6.514693 5.372793 5.643927 7.476044 7.676694 30 H 6.792853 5.600846 5.799500 7.733336 8.031054 31 H 8.560817 7.482113 7.780502 9.548538 9.524579 32 H 8.596572 7.710454 8.104056 9.551717 9.324891 33 H 6.889119 6.197211 6.637202 7.749306 7.549897 34 H 4.533913 3.746305 4.177508 5.383431 5.562913 35 O 4.947778 3.740676 3.841532 5.775027 6.431965 11 12 13 14 15 11 H 0.000000 12 H 2.471691 0.000000 13 C 6.318283 4.577753 0.000000 14 C 6.659300 5.152772 1.403277 0.000000 15 C 7.942689 6.537913 2.425313 1.394053 0.000000 16 C 8.806237 7.312010 2.800527 2.418393 1.397650 17 C 8.557937 6.925390 2.425097 2.793148 2.418323 18 C 7.381068 5.634642 1.400830 2.421302 2.793203 19 H 7.424097 5.610763 2.145600 3.398724 3.878976 20 H 9.417658 7.777719 3.407998 3.879848 3.404199 21 H 9.817280 8.384859 3.887407 3.402306 2.156422 22 H 8.405669 7.157914 3.409182 2.152631 1.086742 23 H 6.121632 4.749901 2.166578 1.086449 2.146638 24 C 5.205253 2.896788 2.938415 3.436668 4.733676 25 C 5.062989 3.132644 3.628421 3.599602 4.856532 26 C 5.905777 4.069739 4.856110 4.716774 5.832646 27 C 6.750330 4.677830 5.435114 5.519069 6.585298 28 C 6.852342 4.518329 5.009805 5.422829 6.505407 29 C 6.143978 3.699564 3.831683 4.485534 5.646791 30 H 6.542177 4.075773 3.919924 4.842267 5.935847 31 H 7.706593 5.358106 5.829932 6.329865 7.341182 32 H 7.547306 5.598540 6.471286 6.474608 7.464705 33 H 6.155517 4.673721 5.592879 5.227172 6.254514 34 H 4.618484 3.127122 3.594042 3.312599 4.560815 35 O 5.533032 3.467930 2.762103 4.072192 5.181829 16 17 18 19 20 16 C 0.000000 17 C 1.394935 0.000000 18 C 2.418080 1.396173 0.000000 19 H 3.408686 2.166163 1.085911 0.000000 20 H 2.156035 1.086704 2.153641 2.496253 0.000000 21 H 1.086881 2.155783 3.403470 4.309698 2.485294 22 H 2.157824 3.403369 3.879944 4.965700 4.302478 23 H 3.398527 3.879534 3.410412 4.299972 4.966230 24 C 5.467501 5.172639 4.018679 4.214937 6.063593 25 C 5.872026 5.892149 4.907906 5.320106 6.883494 26 C 6.869093 6.967230 6.064056 6.466968 7.935022 27 C 7.444504 7.384529 6.451557 6.701371 8.251000 28 C 7.141472 6.836141 5.814516 5.872847 7.592982 29 C 6.187802 5.735520 4.595169 4.578375 6.484865 30 H 6.246619 5.567107 4.380075 4.123118 6.173549 31 H 7.856396 7.462583 6.469120 6.414535 8.120389 32 H 8.339621 8.338656 7.465379 7.724401 9.189856 33 H 7.411122 7.674472 6.863718 7.360348 8.681945 34 H 5.711736 5.881481 4.976620 5.508179 6.927284 35 O 5.314898 4.399816 3.010844 2.503633 4.963647 21 22 23 24 25 21 H 0.000000 22 H 2.484186 0.000000 23 H 4.292938 2.467808 0.000000 24 C 6.508695 5.389754 3.205013 0.000000 25 C 6.853297 5.253291 2.958056 1.402450 0.000000 26 C 7.781661 6.095059 4.033157 2.426009 1.395232 27 C 8.347075 6.945575 5.034885 2.800650 2.417923 28 C 8.078772 7.058973 5.190250 2.424957 2.792666 29 C 7.188109 6.346586 4.408199 1.402114 2.421404 30 H 7.240303 6.758808 4.980837 2.147343 3.399058 31 H 8.757825 7.922893 6.186011 3.408634 3.879376 32 H 9.192050 7.740175 5.951845 3.887498 3.402420 33 H 8.264833 6.341155 4.390258 3.409273 2.153159 34 H 6.669873 4.844379 2.457391 2.164828 1.086809 35 O 6.362373 6.163187 4.451898 2.770790 4.063358 26 27 28 29 30 26 C 0.000000 27 C 1.396393 0.000000 28 C 2.418439 1.396147 0.000000 29 C 2.793821 2.418246 1.394888 0.000000 30 H 3.879597 3.408739 2.164611 1.085963 0.000000 31 H 3.403457 2.156164 1.086737 2.153299 2.495550 32 H 2.155741 1.086849 2.156224 3.402948 4.308750 33 H 1.086775 2.157614 3.404207 3.880569 4.966292 34 H 2.148792 3.398672 3.879109 3.410034 4.299559 35 O 5.185477 5.337632 4.438526 3.052969 2.570091 31 32 33 34 35 31 H 0.000000 32 H 2.484022 0.000000 33 H 4.302376 2.485050 0.000000 34 H 4.965728 4.294075 2.469640 0.000000 35 O 5.014998 6.386955 6.158366 4.421668 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.017063 0.023410 0.911051 2 6 0 -0.443825 -1.632526 0.281396 3 6 0 -1.787396 -2.036346 0.336578 4 6 0 -2.153053 -3.327402 -0.040447 5 6 0 -1.181182 -4.231419 -0.475002 6 6 0 0.157745 -3.842220 -0.526576 7 6 0 0.525826 -2.549961 -0.149359 8 1 0 1.570449 -2.256507 -0.188827 9 1 0 0.917254 -4.543709 -0.861120 10 1 0 -1.468083 -5.236884 -0.771388 11 1 0 -3.196169 -3.628490 0.005235 12 1 0 -2.548458 -1.339487 0.676198 13 6 0 1.640024 0.434476 0.160929 14 6 0 1.866608 0.520030 -1.221289 15 6 0 3.128422 0.861305 -1.705788 16 6 0 4.173387 1.121953 -0.814981 17 6 0 3.953696 1.041598 0.560200 18 6 0 2.691085 0.699625 1.048224 19 1 0 2.500988 0.638352 2.115609 20 1 0 4.763711 1.247058 1.254886 21 1 0 5.155747 1.389835 -1.195136 22 1 0 3.297594 0.926030 -2.777328 23 1 0 1.061554 0.324218 -1.924083 24 6 0 -1.202993 1.176946 0.177534 25 6 0 -1.689767 1.069204 -1.133309 26 6 0 -2.588682 2.013969 -1.629336 27 6 0 -3.012019 3.068890 -0.818263 28 6 0 -2.540643 3.175062 0.491607 29 6 0 -1.640241 2.233161 0.989414 30 1 0 -1.273288 2.294766 2.009642 31 1 0 -2.878530 3.989412 1.126953 32 1 0 -3.713843 3.803147 -1.204983 33 1 0 -2.963425 1.922253 -2.645326 34 1 0 -1.388998 0.236300 -1.763359 35 8 0 0.065701 0.138060 2.411009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3297022 0.3196665 0.2032062 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.4427087315 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.85D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 0.003339 0.002679 -0.001861 Ang= 0.53 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55038522 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0080 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 0.000535114 -0.000547571 -0.000466013 2 6 -0.001127771 0.000300443 -0.000077485 3 6 0.000333201 -0.000182175 0.000082217 4 6 0.000282801 0.000072239 0.000063835 5 6 -0.000025858 0.000029902 0.000156430 6 6 -0.000103156 0.000095859 0.000063181 7 6 0.000095688 -0.000294484 -0.000174106 8 1 0.000021110 0.000139946 0.000004865 9 1 -0.000023407 -0.000038047 -0.000012043 10 1 -0.000030073 -0.000081565 0.000011353 11 1 0.000012867 0.000033499 -0.000002603 12 1 0.000023342 0.000082409 0.000030386 13 6 0.000368861 0.000401045 0.000496579 14 6 0.000089709 -0.000149143 0.000016587 15 6 -0.000158259 -0.000010964 0.000039465 16 6 -0.000178640 0.000124554 -0.000012719 17 6 0.000025673 -0.000182448 -0.000134213 18 6 -0.000010580 -0.000309309 -0.000172481 19 1 0.000005033 0.000039162 -0.000031414 20 1 -0.000023515 -0.000041765 0.000009651 21 1 -0.000010176 -0.000004191 0.000003369 22 1 0.000053687 0.000076154 0.000032341 23 1 0.000072054 -0.000016038 0.000009282 24 6 0.000015818 -0.000424549 -0.000097580 25 6 0.000166299 0.000383189 0.000281690 26 6 -0.000224136 -0.000098999 0.000249164 27 6 0.000185252 0.000062274 -0.000302224 28 6 0.000286346 0.000324878 -0.000172025 29 6 -0.000546054 -0.000223167 0.000147223 30 1 0.000182712 0.000062058 -0.000099997 31 1 -0.000050626 -0.000082743 -0.000046416 32 1 0.000018881 0.000022024 0.000024762 33 1 0.000032198 0.000028048 0.000007132 34 1 -0.000076214 0.000004608 -0.000091459 35 8 -0.000218184 0.000404866 0.000163264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127771 RMS 0.000219744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672370 RMS 0.000127657 Search for a local minimum. Step number 27 out of a maximum of 197 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 19 20 21 22 23 24 25 26 27 DE= 1.51D-05 DEPred=-3.89D-06 R=-3.88D+00 Trust test=-3.88D+00 RLast= 3.10D-01 DXMaxT set to 3.81D-01 ITU= -1 -1 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00010 0.00211 0.00373 0.01381 0.01408 Eigenvalues --- 0.01462 0.01697 0.01735 0.01752 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01767 0.01768 0.01770 0.01797 Eigenvalues --- 0.01819 0.01832 0.01937 0.02112 0.02373 Eigenvalues --- 0.07340 0.08643 0.08933 0.11993 0.14248 Eigenvalues --- 0.15703 0.15906 0.15992 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16016 Eigenvalues --- 0.16022 0.16041 0.16072 0.16192 0.18343 Eigenvalues --- 0.21118 0.21914 0.21990 0.22009 0.22012 Eigenvalues --- 0.22057 0.22107 0.22659 0.23387 0.23560 Eigenvalues --- 0.23733 0.24138 0.24318 0.25851 0.27960 Eigenvalues --- 0.34750 0.34807 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34816 Eigenvalues --- 0.34823 0.34835 0.34843 0.34900 0.35586 Eigenvalues --- 0.38190 0.38291 0.38299 0.38532 0.38627 Eigenvalues --- 0.39128 0.40844 0.41530 0.41743 0.41788 Eigenvalues --- 0.41791 0.41799 0.41807 0.41831 0.41960 Eigenvalues --- 0.42045 0.43622 0.49524 0.68380 Eigenvalue 1 is 9.85D-05 Eigenvector: D6 D4 D2 D10 D8 1 -0.30296 -0.29784 -0.29585 0.28354 0.27661 D9 D12 D7 D5 D3 1 0.27420 0.27110 0.26726 -0.26722 -0.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.97012304D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 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 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30064 0.22409 0.47526 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03190152 RMS(Int)= 0.00023813 Iteration 2 RMS(Cart)= 0.00040678 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45929 0.00012 0.00089 0.00000 0.00089 3.46018 R2 3.46684 -0.00030 -0.00108 0.00000 -0.00108 3.46576 R3 3.46250 0.00007 -0.00033 0.00000 -0.00033 3.46216 R4 2.84426 -0.00048 -0.00105 0.00000 -0.00105 2.84321 R5 2.65323 0.00049 0.00157 0.00000 0.00157 2.65480 R6 2.65065 -0.00011 -0.00064 0.00000 -0.00065 2.65000 R7 2.63390 0.00015 -0.00009 0.00000 -0.00009 2.63381 R8 2.05291 0.00003 0.00022 0.00000 0.00022 2.05314 R9 2.63928 0.00023 0.00079 0.00000 0.00079 2.64007 R10 2.05349 0.00002 0.00001 0.00000 0.00001 2.05350 R11 2.63673 0.00017 -0.00005 0.00000 -0.00005 2.63669 R12 2.05374 0.00002 0.00005 0.00000 0.00005 2.05379 R13 2.63731 0.00013 0.00065 0.00000 0.00065 2.63796 R14 2.05352 0.00002 0.00006 0.00000 0.00006 2.05358 R15 2.05182 -0.00005 -0.00036 0.00000 -0.00036 2.05146 R16 2.65181 -0.00016 -0.00059 0.00000 -0.00059 2.65122 R17 2.64719 0.00040 0.00112 0.00000 0.00112 2.64830 R18 2.63438 0.00014 0.00049 0.00000 0.00049 2.63486 R19 2.05309 0.00002 0.00006 0.00000 0.00006 2.05315 R20 2.64118 0.00014 0.00006 0.00000 0.00006 2.64124 R21 2.05364 0.00004 0.00008 0.00000 0.00008 2.05372 R22 2.63605 0.00028 0.00079 0.00000 0.00079 2.63684 R23 2.05391 0.00001 0.00002 0.00000 0.00002 2.05393 R24 2.63838 0.00016 0.00011 0.00000 0.00011 2.63849 R25 2.05357 0.00003 0.00008 0.00000 0.00008 2.05365 R26 2.05207 -0.00002 -0.00002 0.00000 -0.00002 2.05205 R27 2.65025 0.00041 0.00100 0.00000 0.00100 2.65124 R28 2.64961 0.00005 0.00009 0.00000 0.00009 2.64970 R29 2.63661 0.00003 -0.00003 0.00000 -0.00003 2.63658 R30 2.05377 -0.00004 -0.00007 0.00000 -0.00007 2.05370 R31 2.63880 0.00036 0.00077 0.00000 0.00077 2.63957 R32 2.05371 0.00002 0.00007 0.00000 0.00007 2.05378 R33 2.63834 0.00001 -0.00007 0.00000 -0.00007 2.63826 R34 2.05385 0.00002 0.00003 0.00000 0.00003 2.05387 R35 2.63596 0.00037 0.00087 0.00000 0.00087 2.63682 R36 2.05364 0.00001 -0.00001 0.00000 -0.00001 2.05363 R37 2.05217 0.00002 0.00004 0.00000 0.00004 2.05222 A1 1.85957 -0.00067 -0.00253 0.00000 -0.00253 1.85704 A2 1.83813 0.00036 0.00103 0.00000 0.00103 1.83915 A3 2.00405 0.00023 0.00043 0.00000 0.00043 2.00448 A4 1.85908 0.00014 -0.00174 0.00000 -0.00175 1.85734 A5 1.94102 0.00013 0.00097 0.00000 0.00097 1.94199 A6 1.95252 -0.00020 0.00151 0.00000 0.00151 1.95403 A7 2.08012 0.00006 -0.00361 0.00000 -0.00360 2.07652 A8 2.12146 -0.00002 0.00368 0.00000 0.00369 2.12515 A9 2.07770 -0.00004 -0.00050 0.00000 -0.00050 2.07721 A10 2.10230 0.00004 0.00060 0.00000 0.00060 2.10290 A11 2.09231 0.00002 -0.00018 0.00000 -0.00017 2.09213 A12 2.08858 -0.00006 -0.00043 0.00000 -0.00043 2.08815 A13 2.09575 -0.00010 -0.00050 0.00000 -0.00050 2.09525 A14 2.09106 0.00003 0.00020 0.00000 0.00020 2.09127 A15 2.09637 0.00007 0.00030 0.00000 0.00030 2.09667 A16 2.09289 0.00000 -0.00007 0.00000 -0.00007 2.09282 A17 2.09439 0.00005 0.00043 0.00000 0.00043 2.09482 A18 2.09590 -0.00006 -0.00036 0.00000 -0.00036 2.09554 A19 2.09599 0.00007 0.00041 0.00000 0.00041 2.09640 A20 2.09671 -0.00001 0.00008 0.00000 0.00008 2.09680 A21 2.09048 -0.00006 -0.00049 0.00000 -0.00049 2.08999 A22 2.10170 0.00003 0.00004 0.00000 0.00004 2.10174 A23 2.09379 -0.00006 0.00015 0.00000 0.00015 2.09395 A24 2.08769 0.00003 -0.00019 0.00000 -0.00019 2.08750 A25 2.16427 -0.00006 -0.00106 0.00000 -0.00106 2.16322 A26 2.03442 0.00007 0.00131 0.00000 0.00131 2.03573 A27 2.08427 -0.00001 -0.00017 0.00000 -0.00017 2.08410 A28 2.09833 0.00009 0.00039 0.00000 0.00039 2.09873 A29 2.10195 -0.00012 -0.00089 0.00000 -0.00089 2.10106 A30 2.08289 0.00003 0.00049 0.00000 0.00049 2.08338 A31 2.09541 0.00001 -0.00010 0.00000 -0.00010 2.09531 A32 2.09228 -0.00010 -0.00068 0.00000 -0.00068 2.09160 A33 2.09549 0.00008 0.00078 0.00000 0.00078 2.09627 A34 2.09421 -0.00002 -0.00004 0.00000 -0.00004 2.09417 A35 2.09301 0.00001 0.00016 0.00000 0.00016 2.09317 A36 2.09596 0.00001 -0.00012 0.00000 -0.00012 2.09584 A37 2.09570 -0.00004 -0.00003 0.00000 -0.00003 2.09567 A38 2.09662 0.00002 -0.00015 0.00000 -0.00015 2.09647 A39 2.09087 0.00002 0.00018 0.00000 0.00018 2.09105 A40 2.09843 -0.00003 -0.00005 0.00000 -0.00005 2.09839 A41 2.07210 0.00001 0.00007 0.00000 0.00007 2.07217 A42 2.11264 0.00002 -0.00003 0.00000 -0.00003 2.11260 A43 2.16148 0.00021 0.00072 0.00000 0.00073 2.16221 A44 2.03767 -0.00006 -0.00000 0.00000 -0.00000 2.03767 A45 2.08386 -0.00015 -0.00078 0.00000 -0.00078 2.08308 A46 2.09890 0.00002 0.00013 0.00000 0.00013 2.09903 A47 2.09981 -0.00003 -0.00086 0.00000 -0.00086 2.09895 A48 2.08419 0.00001 0.00078 0.00000 0.00078 2.08498 A49 2.09483 0.00008 0.00047 0.00000 0.00047 2.09530 A50 2.09137 -0.00001 0.00006 0.00000 0.00006 2.09142 A51 2.09696 -0.00007 -0.00053 0.00000 -0.00053 2.09643 A52 2.09444 -0.00006 -0.00040 0.00000 -0.00040 2.09403 A53 2.09379 0.00001 -0.00024 0.00000 -0.00024 2.09355 A54 2.09494 0.00005 0.00064 0.00000 0.00064 2.09558 A55 2.09603 -0.00003 -0.00014 0.00000 -0.00014 2.09589 A56 2.09499 0.00011 0.00111 0.00000 0.00111 2.09610 A57 2.09215 -0.00008 -0.00097 0.00000 -0.00097 2.09118 A58 2.09823 0.00014 0.00073 0.00000 0.00073 2.09896 A59 2.07299 0.00014 0.00204 0.00000 0.00205 2.07503 A60 2.11191 -0.00028 -0.00281 0.00000 -0.00281 2.10910 D1 -2.79876 -0.00014 -0.02936 0.00000 -0.02936 -2.82812 D2 0.43858 -0.00006 -0.02449 0.00000 -0.02450 0.41408 D3 -0.82855 -0.00011 -0.03194 0.00000 -0.03194 -0.86049 D4 2.40879 -0.00003 -0.02708 0.00000 -0.02708 2.38171 D5 1.32731 0.00005 -0.02898 0.00000 -0.02898 1.29833 D6 -1.71854 0.00013 -0.02412 0.00000 -0.02412 -1.74266 D7 1.04003 0.00003 0.02299 0.00000 0.02299 1.06301 D8 -2.12421 0.00008 0.02730 0.00000 0.02730 -2.09692 D9 -0.91574 -0.00014 0.02370 0.00000 0.02370 -0.89204 D10 2.20321 -0.00009 0.02801 0.00000 0.02801 2.23122 D11 -3.04736 -0.00007 0.02239 0.00000 0.02239 -3.02497 D12 0.07158 -0.00002 0.02670 0.00000 0.02670 0.09828 D13 -0.67479 0.00038 0.03199 0.00000 0.03199 -0.64280 D14 2.48692 0.00042 0.03507 0.00000 0.03507 2.52199 D15 1.29577 -0.00016 0.02885 0.00000 0.02885 1.32462 D16 -1.82571 -0.00012 0.03193 0.00000 0.03193 -1.79378 D17 -2.86307 -0.00003 0.02980 0.00000 0.02980 -2.83327 D18 0.29864 0.00001 0.03288 0.00000 0.03288 0.33152 D19 -3.05618 0.00005 0.00274 0.00000 0.00274 -3.05344 D20 0.08427 0.00009 0.00431 0.00000 0.00431 0.08858 D21 -0.00791 -0.00003 -0.00175 0.00000 -0.00175 -0.00966 D22 3.13254 0.00000 -0.00018 0.00000 -0.00018 3.13237 D23 3.05398 -0.00003 -0.00297 0.00000 -0.00298 3.05101 D24 -0.08552 -0.00011 -0.00585 0.00000 -0.00585 -0.09137 D25 0.00801 0.00005 0.00205 0.00000 0.00205 0.01006 D26 -3.13149 -0.00003 -0.00082 0.00000 -0.00082 -3.13231 D27 0.00185 0.00002 0.00109 0.00000 0.00109 0.00294 D28 -3.14031 0.00002 0.00100 0.00000 0.00100 -3.13931 D29 -3.13861 -0.00002 -0.00047 0.00000 -0.00047 -3.13908 D30 0.00242 -0.00002 -0.00057 0.00000 -0.00057 0.00185 D31 0.00423 -0.00001 -0.00072 0.00000 -0.00072 0.00350 D32 -3.13853 -0.00003 -0.00183 0.00000 -0.00183 -3.14037 D33 -3.13680 -0.00001 -0.00063 0.00000 -0.00063 -3.13743 D34 0.00362 -0.00003 -0.00174 0.00000 -0.00174 0.00188 D35 -0.00413 0.00002 0.00103 0.00000 0.00103 -0.00310 D36 3.13820 -0.00001 -0.00056 0.00000 -0.00056 3.13764 D37 3.13863 0.00004 0.00214 0.00000 0.00214 3.14077 D38 -0.00222 0.00001 0.00054 0.00000 0.00054 -0.00167 D39 -0.00204 -0.00004 -0.00172 0.00000 -0.00172 -0.00376 D40 3.13746 0.00003 0.00115 0.00000 0.00115 3.13861 D41 3.13881 -0.00001 -0.00013 0.00000 -0.00013 3.13868 D42 -0.00487 0.00006 0.00274 0.00000 0.00274 -0.00213 D43 3.12235 0.00006 0.00545 0.00000 0.00545 3.12780 D44 -0.01618 0.00004 0.00752 0.00000 0.00753 -0.00866 D45 0.00401 0.00000 0.00101 0.00000 0.00101 0.00503 D46 -3.13452 -0.00001 0.00309 0.00000 0.00309 -3.13143 D47 -3.12371 -0.00005 -0.00506 0.00000 -0.00506 -3.12877 D48 0.01259 -0.00005 -0.00637 0.00000 -0.00636 0.00622 D49 -0.00367 -0.00000 -0.00097 0.00000 -0.00097 -0.00464 D50 3.13263 -0.00001 -0.00227 0.00000 -0.00227 3.13035 D51 -0.00179 -0.00000 -0.00032 0.00000 -0.00032 -0.00210 D52 -3.14148 0.00001 0.00105 0.00000 0.00105 -3.14044 D53 3.13678 0.00001 -0.00237 0.00000 -0.00237 3.13441 D54 -0.00292 0.00002 -0.00101 0.00000 -0.00101 -0.00392 D55 -0.00082 0.00000 -0.00043 0.00000 -0.00043 -0.00124 D56 -3.13940 -0.00000 -0.00017 0.00000 -0.00017 -3.13957 D57 3.13888 -0.00001 -0.00180 0.00000 -0.00180 3.13708 D58 0.00029 -0.00002 -0.00154 0.00000 -0.00154 -0.00125 D59 0.00116 -0.00001 0.00047 0.00000 0.00047 0.00163 D60 -3.13801 -0.00002 0.00006 0.00000 0.00006 -3.13795 D61 3.13974 0.00000 0.00021 0.00000 0.00021 3.13995 D62 0.00057 -0.00001 -0.00020 0.00000 -0.00020 0.00037 D63 0.00110 0.00000 0.00023 0.00000 0.00023 0.00134 D64 -3.13507 0.00001 0.00157 0.00000 0.00157 -3.13350 D65 3.14028 0.00002 0.00064 0.00000 0.00064 3.14092 D66 0.00410 0.00002 0.00198 0.00000 0.00198 0.00608 D67 -3.10774 0.00001 0.00197 0.00000 0.00197 -3.10577 D68 0.05971 -0.00003 -0.00046 0.00000 -0.00046 0.05925 D69 0.01324 -0.00003 -0.00118 0.00000 -0.00117 0.01206 D70 -3.10250 -0.00007 -0.00361 0.00000 -0.00361 -3.10611 D71 3.11097 -0.00001 -0.00210 0.00000 -0.00210 3.10887 D72 -0.04186 -0.00005 -0.00526 0.00000 -0.00526 -0.04712 D73 -0.01144 0.00003 0.00081 0.00000 0.00081 -0.01063 D74 3.11891 -0.00001 -0.00235 0.00000 -0.00235 3.11657 D75 -0.00495 0.00001 0.00075 0.00000 0.00075 -0.00421 D76 -3.13883 0.00001 0.00096 0.00000 0.00096 -3.13787 D77 3.11101 0.00005 0.00314 0.00000 0.00314 3.11415 D78 -0.02286 0.00005 0.00335 0.00000 0.00335 -0.01951 D79 -0.00524 0.00001 0.00005 0.00000 0.00005 -0.00519 D80 -3.13941 0.00001 0.00028 0.00000 0.00028 -3.13914 D81 3.12861 0.00001 -0.00017 0.00000 -0.00017 3.12845 D82 -0.00557 0.00001 0.00006 0.00000 0.00006 -0.00550 D83 0.00703 -0.00001 -0.00041 0.00000 -0.00041 0.00662 D84 -3.12939 -0.00002 -0.00091 0.00000 -0.00091 -3.13031 D85 3.14120 -0.00001 -0.00064 0.00000 -0.00064 3.14056 D86 0.00478 -0.00002 -0.00115 0.00000 -0.00115 0.00363 D87 0.00137 -0.00001 -0.00002 0.00000 -0.00002 0.00134 D88 -3.12873 0.00003 0.00316 0.00000 0.00316 -3.12557 D89 3.13780 0.00001 0.00049 0.00000 0.00049 3.13828 D90 0.00770 0.00004 0.00367 0.00000 0.00367 0.01137 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.105006 0.001800 NO RMS Displacement 0.031927 0.001200 NO Predicted change in Energy=-1.833294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.009158 -0.025118 -0.123203 2 6 0 0.047904 -0.108867 1.705519 3 6 0 1.255633 0.153730 2.373396 4 6 0 1.348112 -0.003042 3.755212 5 6 0 0.236354 -0.427507 4.487066 6 6 0 -0.965585 -0.698333 3.832247 7 6 0 -1.059794 -0.542299 2.448249 8 1 0 -1.998192 -0.758015 1.946881 9 1 0 -1.831626 -1.032246 4.397411 10 1 0 0.308589 -0.548523 5.564706 11 1 0 2.287062 0.205156 4.261046 12 1 0 2.125009 0.481920 1.810455 13 6 0 -1.756117 0.124803 -0.597427 14 6 0 -2.583964 1.188819 -0.209032 15 6 0 -3.913068 1.233796 -0.628032 16 6 0 -4.425696 0.218316 -1.440145 17 6 0 -3.606562 -0.840678 -1.833291 18 6 0 -2.275408 -0.888302 -1.414700 19 1 0 -1.621961 -1.701069 -1.717343 20 1 0 -4.001988 -1.629626 -2.467493 21 1 0 -5.461529 0.256348 -1.767157 22 1 0 -4.548148 2.061689 -0.324121 23 1 0 -2.195154 1.987534 0.416524 24 6 0 0.798246 1.571448 -0.553199 25 6 0 0.643602 2.747336 0.196280 26 6 0 1.245611 3.933619 -0.224367 27 6 0 2.010307 3.953834 -1.393077 28 6 0 2.177557 2.784738 -2.137631 29 6 0 1.575189 1.597370 -1.720136 30 1 0 1.709241 0.677603 -2.281761 31 1 0 2.780747 2.795894 -3.041526 32 1 0 2.480425 4.878318 -1.718022 33 1 0 1.124038 4.839592 0.363508 34 1 0 0.072052 2.736491 1.120559 35 8 0 0.665803 -1.183780 -0.823227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831048 0.000000 3 C 2.796192 1.404859 0.000000 4 C 4.103095 2.429606 1.393752 0.000000 5 C 4.633369 2.806073 2.417512 1.397064 0.000000 6 C 4.129034 2.428498 2.790711 2.417139 1.395275 7 C 2.832401 1.402321 2.418938 2.792304 2.418667 8 H 2.975204 2.160129 3.405962 3.877860 3.399260 9 H 4.983848 3.410505 3.877415 3.403295 2.156452 10 H 5.719783 3.892888 3.402133 2.156949 1.086817 11 H 4.946060 3.412207 2.151676 1.086665 2.157951 12 H 2.910832 2.162038 1.086474 2.149613 3.399754 13 C 1.834001 2.934732 4.230516 5.347715 5.488812 14 C 2.864488 3.503744 4.741609 5.709377 5.711395 15 C 4.150129 4.789311 6.073762 6.958635 6.792779 16 C 4.632659 5.478626 6.842863 7.770302 7.568594 17 C 4.082030 5.139440 6.505844 7.515437 7.408483 18 C 2.762661 3.967501 5.282401 6.375075 6.430562 19 H 2.830308 4.127897 5.334320 6.453951 6.600756 20 H 4.915225 6.010687 7.365945 8.366087 8.232528 21 H 5.719286 6.522784 7.891450 8.771264 8.488158 22 H 5.016390 5.473065 6.678381 7.461230 7.227383 23 H 3.033326 3.329822 4.370368 5.259654 5.321087 24 C 1.832097 2.913466 3.283914 4.619933 5.451222 25 C 2.862007 3.284898 3.441106 4.552681 5.353160 26 C 4.148572 4.636881 4.586506 5.598648 6.498894 27 C 4.631331 5.473377 5.403391 6.526886 7.544477 28 C 4.081074 5.261006 5.302973 6.571552 7.614027 29 C 2.763171 4.120553 4.352381 5.708968 6.664980 30 H 2.836102 4.390556 4.706452 6.085946 7.014819 31 H 4.914919 6.200041 6.215174 7.488801 8.575777 32 H 5.717892 6.519955 6.368795 7.420654 8.467039 33 H 5.014504 5.238923 5.100419 5.916500 6.747892 34 H 3.029419 2.904965 3.105015 4.009335 4.622904 35 O 1.504564 2.816343 3.515001 4.777216 5.381039 6 7 8 9 10 6 C 0.000000 7 C 1.395949 0.000000 8 H 2.150452 1.085585 0.000000 9 H 1.086708 2.152907 2.471446 0.000000 10 H 2.155778 3.403648 4.295787 2.485374 0.000000 11 H 3.402922 3.878965 4.964521 4.302714 2.486347 12 H 3.877166 3.405698 4.307765 4.963870 4.295998 13 C 4.574331 3.194688 2.703973 5.127658 6.533626 14 C 4.744726 3.518665 2.963318 5.168990 6.687396 15 C 5.684616 4.556225 3.776802 5.892573 7.703833 16 C 6.372654 5.198792 4.279946 6.509237 8.489372 17 C 6.252466 4.990655 4.108939 6.481415 8.375209 18 C 5.411301 4.064457 3.375507 5.830806 7.450141 19 H 5.677522 4.360153 3.802293 6.154795 7.621261 20 H 7.055053 5.831235 4.925606 7.224558 9.179656 21 H 7.244187 6.146768 5.178582 7.269015 9.364737 22 H 6.142301 5.160949 4.428369 6.264566 8.067179 23 H 4.515848 3.437586 3.149417 5.009859 6.261317 24 C 5.243581 4.114478 4.415526 6.180938 6.493290 25 C 5.261403 4.335275 4.725586 6.169399 6.308321 26 C 6.542208 5.700141 6.103115 7.449164 7.381123 27 C 7.602801 6.663070 7.030284 8.552846 8.460366 28 C 7.592797 6.525328 6.831634 8.564444 8.598237 29 C 6.523399 5.375570 5.635947 7.479682 7.699225 30 H 6.813882 5.615043 5.804091 7.750656 8.064258 31 H 8.572828 7.485380 7.768702 9.553346 9.558448 32 H 8.589500 7.698964 8.078229 9.535569 9.338394 33 H 6.860560 6.170901 6.602166 7.712769 7.533207 34 H 4.497550 3.714067 4.144911 5.344635 5.531520 35 O 4.956866 3.753896 3.866735 5.789229 6.429373 11 12 13 14 15 11 H 0.000000 12 H 2.471489 0.000000 13 C 6.321275 4.581328 0.000000 14 C 6.684017 5.172278 1.402966 0.000000 15 C 7.962587 6.555144 2.425539 1.394310 0.000000 16 C 8.807092 7.317624 2.800994 2.418573 1.397683 17 C 8.542219 6.919325 2.425626 2.793347 2.418686 18 C 7.363823 5.625194 1.401421 2.421420 2.793577 19 H 7.392921 5.590222 2.146164 3.398810 3.879331 20 H 9.391050 7.765279 3.408681 3.880087 3.404513 21 H 9.817460 8.390814 3.887886 3.402593 2.156559 22 H 8.437450 7.182138 3.409055 2.152479 1.086782 23 H 6.168264 4.782649 2.165784 1.086480 2.147195 24 C 5.221138 2.921341 2.935900 3.421141 4.723991 25 C 5.068132 3.151545 3.642293 3.606997 4.871707 26 C 5.924946 4.102203 4.863808 4.711667 5.836433 27 C 6.789571 4.725458 5.429593 5.491319 6.562794 28 C 6.899950 4.570899 4.992121 5.379455 6.463747 29 C 6.182197 3.743208 3.811368 4.443974 5.607659 30 H 6.585242 4.117935 3.892463 4.794701 5.886810 31 H 7.764226 5.415366 5.804436 6.275813 7.285071 32 H 7.591119 5.648432 6.465286 6.444958 7.439581 33 H 6.166152 4.699458 5.607845 5.234999 6.273543 34 H 4.601802 3.126288 3.621407 3.349256 4.604003 35 O 5.514295 3.440947 2.762077 4.070313 5.181586 16 17 18 19 20 16 C 0.000000 17 C 1.395354 0.000000 18 C 2.418467 1.396229 0.000000 19 H 3.409077 2.166185 1.085899 0.000000 20 H 2.156353 1.086744 2.153836 2.496469 0.000000 21 H 1.086892 2.156095 3.403794 4.310018 2.485484 22 H 2.158363 3.404102 3.880355 4.966084 4.303271 23 H 3.398922 3.879758 3.410316 4.299736 4.966493 24 C 5.468749 5.182598 4.029877 4.233439 6.078951 25 C 5.896745 5.920886 4.932924 5.346310 6.916284 26 C 6.888056 6.994722 6.088136 6.496280 7.969856 27 C 7.441669 7.397996 6.466382 6.728777 8.275088 28 C 7.118705 6.833176 5.817453 5.893678 7.601460 29 C 6.163668 5.727777 4.593360 4.593634 6.486675 30 H 6.209405 5.546536 4.368213 4.132016 6.162462 31 H 7.819280 7.448637 6.464098 6.431172 8.119127 32 H 8.335907 8.352941 7.480900 7.753574 9.216112 33 H 7.443716 7.711677 6.893985 7.392611 8.725909 34 H 5.755706 5.920605 5.007717 5.533110 6.966699 35 O 5.316937 4.403527 3.014610 2.510158 4.968970 21 22 23 24 25 21 H 0.000000 22 H 2.485131 0.000000 23 H 4.293563 2.467921 0.000000 24 C 6.510605 5.373708 3.173946 0.000000 25 C 6.879879 5.262622 2.946920 1.402978 0.000000 26 C 7.803093 6.089476 4.004604 2.426544 1.395216 27 C 8.345039 6.909139 4.982658 2.801829 2.418589 28 C 8.055163 7.003337 5.126387 2.425901 2.793128 29 C 7.163516 6.297595 4.351210 1.402160 2.421348 30 H 7.201543 6.700967 4.923511 2.148673 3.400011 31 H 8.718281 7.850863 6.113194 3.409010 3.879838 32 H 9.189106 7.699169 5.896945 3.888692 3.402875 33 H 8.301539 6.353209 4.376537 3.409876 2.153212 34 H 6.716438 4.887607 2.489342 2.164751 1.086774 35 O 6.364682 6.161774 4.447391 2.771595 4.061226 26 27 28 29 30 26 C 0.000000 27 C 1.396800 0.000000 28 C 2.418477 1.396109 0.000000 29 C 2.793565 2.418515 1.395346 0.000000 30 H 3.879364 3.407945 2.163357 1.085986 0.000000 31 H 3.404034 2.156801 1.086733 2.153114 2.492494 32 H 2.155975 1.086864 2.156590 3.403539 4.307962 33 H 1.086814 2.157691 3.404119 3.880349 4.966092 34 H 2.149229 3.399576 3.879598 3.409775 4.300603 35 O 5.184842 5.341114 4.445469 3.060429 2.584731 31 32 33 34 35 31 H 0.000000 32 H 2.485628 0.000000 33 H 4.302981 2.484764 0.000000 34 H 4.966237 4.294791 2.470392 0.000000 35 O 5.023111 6.390818 6.156243 4.415808 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.013143 0.022988 0.913173 2 6 0 -0.402105 -1.642812 0.276450 3 6 0 -1.729835 -2.093445 0.364147 4 6 0 -2.061789 -3.393344 -0.013496 5 6 0 -1.071110 -4.260808 -0.480238 6 6 0 0.251856 -3.825424 -0.563871 7 6 0 0.586136 -2.523953 -0.185583 8 1 0 1.618513 -2.194767 -0.251381 9 1 0 1.026017 -4.498250 -0.922919 10 1 0 -1.330596 -5.273995 -0.775687 11 1 0 -3.092627 -3.729912 0.056764 12 1 0 -2.505141 -1.425132 0.728406 13 6 0 1.624088 0.477194 0.163429 14 6 0 1.839121 0.597869 -1.217698 15 6 0 3.093541 0.964156 -1.703873 16 6 0 4.142632 1.215354 -0.815153 17 6 0 3.934365 1.101012 0.559825 18 6 0 2.679293 0.733928 1.049211 19 1 0 2.497709 0.647488 2.116325 20 1 0 4.747644 1.299129 1.252891 21 1 0 5.119162 1.502587 -1.196233 22 1 0 3.252446 1.056717 -2.774982 23 1 0 1.029715 0.411755 -1.918171 24 6 0 -1.234170 1.147684 0.181155 25 6 0 -1.742734 1.011464 -1.119288 26 6 0 -2.660481 1.937538 -1.616033 27 6 0 -3.081082 3.003196 -0.816961 28 6 0 -2.587551 3.138376 0.481990 29 6 0 -1.668332 2.214609 0.980672 30 1 0 -1.287718 2.299512 1.994225 31 1 0 -2.921460 3.960777 1.109006 32 1 0 -3.797800 3.722360 -1.204764 33 1 0 -3.052526 1.823246 -2.623209 34 1 0 -1.441606 0.171702 -1.739933 35 8 0 0.058756 0.133301 2.412994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3291869 0.3203126 0.2032146 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.4369049731 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.86D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999928 -0.001017 -0.001485 -0.011824 Ang= -1.37 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55040464 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0080 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 0.000009924 0.000035668 -0.000103609 2 6 -0.000088374 0.000009546 0.000038941 3 6 0.000022339 -0.000015583 -0.000020305 4 6 -0.000016485 0.000007749 0.000032490 5 6 0.000030267 0.000008343 -0.000001952 6 6 -0.000012140 0.000019447 -0.000039004 7 6 -0.000008047 -0.000005678 0.000015337 8 1 -0.000022398 0.000003142 -0.000037294 9 1 -0.000000570 -0.000004455 -0.000000391 10 1 -0.000004394 -0.000005726 -0.000001979 11 1 0.000003598 0.000001219 -0.000003617 12 1 -0.000002708 -0.000004303 0.000006650 13 6 0.000020290 -0.000070900 0.000117698 14 6 -0.000022810 -0.000007077 -0.000011335 15 6 0.000009822 -0.000013587 -0.000006309 16 6 -0.000008407 0.000006745 0.000009809 17 6 -0.000010175 -0.000002629 0.000006145 18 6 0.000046312 -0.000008478 -0.000008004 19 1 -0.000008540 0.000003402 -0.000008682 20 1 0.000005984 -0.000002729 -0.000002833 21 1 0.000003060 0.000004015 -0.000000489 22 1 0.000000245 0.000003902 0.000001704 23 1 0.000041712 0.000020373 0.000030218 24 6 0.000030793 -0.000061846 -0.000098980 25 6 0.000020702 0.000001764 0.000050039 26 6 -0.000005803 -0.000006108 0.000008850 27 6 -0.000005901 0.000006980 0.000000840 28 6 0.000003036 -0.000012573 -0.000007592 29 6 -0.000033889 0.000039319 0.000037180 30 1 0.000007388 -0.000005933 -0.000016198 31 1 -0.000002503 0.000000191 -0.000000809 32 1 0.000010009 -0.000005881 -0.000003430 33 1 -0.000001137 -0.000001092 0.000001085 34 1 -0.000010097 0.000009417 -0.000012592 35 8 -0.000001106 0.000053357 0.000028418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117698 RMS 0.000028003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229967 RMS 0.000031365 Search for a local minimum. Step number 28 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.94D-05 DEPred=-1.83D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 6.4157D-01 3.6772D-01 Trust test= 1.06D+00 RLast= 1.23D-01 DXMaxT set to 3.81D-01 ITU= 1 -1 -1 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00020 0.00250 0.00373 0.01320 0.01382 Eigenvalues --- 0.01419 0.01692 0.01743 0.01758 0.01761 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01767 0.01768 0.01775 0.01794 Eigenvalues --- 0.01811 0.01826 0.01936 0.02134 0.02367 Eigenvalues --- 0.07479 0.08635 0.09187 0.13199 0.15669 Eigenvalues --- 0.15848 0.15924 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16011 0.16013 Eigenvalues --- 0.16025 0.16042 0.16115 0.17313 0.17734 Eigenvalues --- 0.21588 0.21861 0.21980 0.22007 0.22012 Eigenvalues --- 0.22065 0.22164 0.22562 0.23306 0.23582 Eigenvalues --- 0.23687 0.23789 0.24389 0.25978 0.30297 Eigenvalues --- 0.34790 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34817 Eigenvalues --- 0.34824 0.34833 0.34856 0.35024 0.36343 Eigenvalues --- 0.38270 0.38287 0.38386 0.38519 0.38791 Eigenvalues --- 0.39907 0.40420 0.41521 0.41748 0.41788 Eigenvalues --- 0.41793 0.41805 0.41813 0.41825 0.41976 Eigenvalues --- 0.42354 0.42859 0.49095 0.68167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.17695137D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90640 -0.18877 0.28237 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02021372 RMS(Int)= 0.00009944 Iteration 2 RMS(Cart)= 0.00016705 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46018 -0.00001 0.00035 -0.00002 0.00033 3.46051 R2 3.46576 -0.00011 -0.00044 0.00005 -0.00039 3.46537 R3 3.46216 -0.00002 -0.00018 -0.00015 -0.00033 3.46183 R4 2.84321 -0.00005 -0.00032 0.00021 -0.00011 2.84310 R5 2.65480 0.00001 0.00045 -0.00035 0.00011 2.65491 R6 2.65000 -0.00002 -0.00029 0.00016 -0.00013 2.64987 R7 2.63381 0.00001 -0.00011 0.00001 -0.00010 2.63371 R8 2.05314 -0.00001 0.00009 -0.00002 0.00006 2.05320 R9 2.64007 -0.00001 0.00027 -0.00021 0.00006 2.64013 R10 2.05350 0.00000 0.00000 -0.00000 -0.00000 2.05350 R11 2.63669 0.00003 -0.00008 -0.00001 -0.00009 2.63659 R12 2.05379 -0.00000 0.00001 -0.00002 -0.00000 2.05378 R13 2.63796 -0.00003 0.00027 -0.00016 0.00011 2.63808 R14 2.05358 0.00000 0.00002 -0.00001 0.00001 2.05359 R15 2.05146 0.00004 -0.00011 0.00006 -0.00006 2.05140 R16 2.65122 -0.00002 -0.00015 0.00018 0.00003 2.65125 R17 2.64830 -0.00001 0.00033 -0.00037 -0.00005 2.64826 R18 2.63486 -0.00001 0.00017 -0.00015 0.00003 2.63489 R19 2.05315 0.00005 0.00003 0.00004 0.00007 2.05322 R20 2.64124 0.00000 -0.00002 -0.00002 -0.00005 2.64119 R21 2.05372 0.00000 0.00002 -0.00002 0.00000 2.05372 R22 2.63684 0.00002 0.00023 -0.00019 0.00004 2.63688 R23 2.05393 -0.00000 0.00000 -0.00001 -0.00001 2.05392 R24 2.63849 0.00001 -0.00002 0.00001 -0.00001 2.63848 R25 2.05365 0.00000 0.00002 -0.00002 -0.00000 2.05364 R26 2.05205 -0.00001 -0.00000 -0.00002 -0.00002 2.05203 R27 2.65124 0.00003 0.00020 -0.00021 -0.00001 2.65123 R28 2.64970 -0.00003 0.00004 0.00002 0.00006 2.64976 R29 2.63658 -0.00001 0.00005 0.00009 0.00014 2.63672 R30 2.05370 -0.00001 -0.00001 -0.00001 -0.00002 2.05368 R31 2.63957 0.00001 0.00014 -0.00028 -0.00013 2.63943 R32 2.05378 -0.00000 0.00002 -0.00002 -0.00000 2.05378 R33 2.63826 0.00000 0.00004 0.00008 0.00011 2.63838 R34 2.05387 0.00000 0.00001 -0.00001 -0.00000 2.05387 R35 2.63682 -0.00001 0.00016 -0.00030 -0.00014 2.63668 R36 2.05363 -0.00000 -0.00000 -0.00001 -0.00001 2.05362 R37 2.05222 0.00001 0.00002 -0.00000 0.00002 2.05223 A1 1.85704 -0.00023 -0.00029 -0.00026 -0.00054 1.85650 A2 1.83915 0.00008 -0.00019 -0.00012 -0.00031 1.83885 A3 2.00448 0.00006 -0.00050 -0.00019 -0.00070 2.00378 A4 1.85734 0.00009 -0.00041 0.00048 0.00008 1.85742 A5 1.94199 0.00006 0.00064 -0.00003 0.00060 1.94259 A6 1.95403 -0.00007 0.00067 0.00015 0.00082 1.95485 A7 2.07652 0.00007 -0.00236 0.00072 -0.00164 2.07488 A8 2.12515 -0.00010 0.00247 -0.00072 0.00175 2.12690 A9 2.07721 0.00003 -0.00003 0.00014 0.00011 2.07732 A10 2.10290 -0.00002 0.00012 -0.00012 -0.00000 2.10290 A11 2.09213 0.00001 -0.00011 0.00002 -0.00008 2.09205 A12 2.08815 0.00001 -0.00001 0.00010 0.00009 2.08824 A13 2.09525 -0.00001 -0.00014 0.00008 -0.00007 2.09518 A14 2.09127 -0.00000 0.00008 -0.00004 0.00003 2.09130 A15 2.09667 0.00001 0.00006 -0.00003 0.00003 2.09670 A16 2.09282 0.00001 -0.00000 0.00003 0.00003 2.09285 A17 2.09482 0.00000 0.00009 -0.00009 0.00000 2.09482 A18 2.09554 -0.00001 -0.00009 0.00006 -0.00003 2.09551 A19 2.09640 0.00000 0.00013 -0.00004 0.00008 2.09648 A20 2.09680 -0.00000 0.00002 -0.00007 -0.00005 2.09675 A21 2.08999 -0.00000 -0.00015 0.00011 -0.00003 2.08996 A22 2.10174 -0.00001 -0.00008 -0.00008 -0.00016 2.10158 A23 2.09395 -0.00002 0.00011 -0.00008 0.00002 2.09397 A24 2.08750 0.00003 -0.00003 0.00016 0.00013 2.08763 A25 2.16322 -0.00007 -0.00035 -0.00061 -0.00096 2.16226 A26 2.03573 0.00004 0.00038 0.00041 0.00079 2.03652 A27 2.08410 0.00003 -0.00001 0.00019 0.00018 2.08428 A28 2.09873 -0.00001 0.00007 -0.00015 -0.00009 2.09864 A29 2.10106 -0.00003 -0.00034 -0.00006 -0.00039 2.10067 A30 2.08338 0.00003 0.00027 0.00021 0.00048 2.08386 A31 2.09531 -0.00000 -0.00002 -0.00003 -0.00005 2.09525 A32 2.09160 -0.00000 -0.00017 0.00024 0.00007 2.09167 A33 2.09627 0.00000 0.00019 -0.00021 -0.00002 2.09626 A34 2.09417 0.00000 0.00000 0.00008 0.00008 2.09425 A35 2.09317 -0.00000 0.00004 -0.00007 -0.00003 2.09314 A36 2.09584 0.00000 -0.00005 -0.00001 -0.00005 2.09579 A37 2.09567 0.00000 0.00000 0.00002 0.00002 2.09568 A38 2.09647 0.00001 -0.00004 0.00002 -0.00002 2.09645 A39 2.09105 -0.00001 0.00004 -0.00004 0.00000 2.09105 A40 2.09839 -0.00003 -0.00004 -0.00011 -0.00014 2.09825 A41 2.07217 0.00002 0.00018 0.00008 0.00026 2.07243 A42 2.11260 0.00000 -0.00015 0.00003 -0.00012 2.11248 A43 2.16221 -0.00004 -0.00020 -0.00045 -0.00065 2.16156 A44 2.03767 0.00004 0.00033 0.00033 0.00066 2.03833 A45 2.08308 -0.00000 -0.00013 0.00014 0.00001 2.08309 A46 2.09903 -0.00000 0.00000 -0.00003 -0.00003 2.09900 A47 2.09895 0.00001 -0.00031 0.00009 -0.00022 2.09873 A48 2.08498 -0.00000 0.00033 -0.00007 0.00025 2.08523 A49 2.09530 -0.00000 0.00010 -0.00011 -0.00002 2.09528 A50 2.09142 -0.00000 0.00002 -0.00003 -0.00001 2.09142 A51 2.09643 0.00000 -0.00012 0.00014 0.00002 2.09646 A52 2.09403 -0.00000 -0.00007 0.00009 0.00002 2.09405 A53 2.09355 0.00001 -0.00004 0.00011 0.00007 2.09362 A54 2.09558 -0.00001 0.00011 -0.00020 -0.00009 2.09549 A55 2.09589 -0.00000 -0.00003 0.00005 0.00002 2.09591 A56 2.09610 0.00000 0.00024 -0.00028 -0.00004 2.09606 A57 2.09118 -0.00000 -0.00021 0.00023 0.00002 2.09120 A58 2.09896 0.00001 0.00014 -0.00015 -0.00001 2.09895 A59 2.07503 0.00001 0.00061 -0.00019 0.00042 2.07545 A60 2.10910 -0.00002 -0.00076 0.00035 -0.00042 2.10868 D1 -2.82812 -0.00004 -0.02195 0.00172 -0.02023 -2.84835 D2 0.41408 -0.00005 -0.02298 0.00011 -0.02287 0.39121 D3 -0.86049 0.00000 -0.02262 0.00211 -0.02051 -0.88100 D4 2.38171 -0.00001 -0.02365 0.00050 -0.02315 2.35856 D5 1.29833 0.00001 -0.02222 0.00209 -0.02014 1.27819 D6 -1.74266 0.00001 -0.02325 0.00048 -0.02278 -1.76543 D7 1.06301 0.00002 0.01645 0.00171 0.01816 1.08117 D8 -2.09692 0.00002 0.01768 0.00091 0.01859 -2.07833 D9 -0.89204 -0.00002 0.01697 0.00174 0.01871 -0.87333 D10 2.23122 -0.00002 0.01820 0.00094 0.01914 2.25036 D11 -3.02497 -0.00003 0.01603 0.00127 0.01730 -3.00767 D12 0.09828 -0.00003 0.01726 0.00047 0.01772 0.11601 D13 -0.64280 0.00011 0.01265 0.00106 0.01371 -0.62909 D14 2.52199 0.00010 0.01256 0.00006 0.01262 2.53461 D15 1.32462 -0.00007 0.01208 0.00092 0.01300 1.33762 D16 -1.79378 -0.00008 0.01198 -0.00008 0.01190 -1.78187 D17 -2.83327 0.00002 0.01299 0.00129 0.01428 -2.81899 D18 0.33152 0.00001 0.01290 0.00029 0.01319 0.34471 D19 -3.05344 -0.00000 -0.00140 -0.00111 -0.00251 -3.05595 D20 0.08858 -0.00000 -0.00142 -0.00137 -0.00280 0.08579 D21 -0.00966 -0.00001 -0.00025 0.00041 0.00015 -0.00950 D22 3.13237 -0.00000 -0.00028 0.00014 -0.00013 3.13224 D23 3.05101 0.00001 0.00126 0.00111 0.00237 3.05337 D24 -0.09137 0.00001 0.00075 0.00157 0.00232 -0.08905 D25 0.01006 0.00000 0.00035 -0.00053 -0.00018 0.00988 D26 -3.13231 -0.00000 -0.00016 -0.00007 -0.00023 -3.13254 D27 0.00294 0.00001 0.00020 -0.00019 0.00001 0.00295 D28 -3.13931 0.00000 0.00007 -0.00017 -0.00010 -3.13941 D29 -3.13908 0.00000 0.00022 0.00008 0.00029 -3.13879 D30 0.00185 -0.00000 0.00009 0.00009 0.00018 0.00203 D31 0.00350 -0.00000 -0.00023 0.00008 -0.00015 0.00335 D32 -3.14037 -0.00000 -0.00055 0.00034 -0.00021 -3.14058 D33 -3.13743 0.00000 -0.00010 0.00007 -0.00004 -3.13747 D34 0.00188 -0.00000 -0.00042 0.00033 -0.00010 0.00179 D35 -0.00310 0.00000 0.00033 -0.00021 0.00012 -0.00298 D36 3.13764 -0.00000 -0.00021 0.00019 -0.00002 3.13762 D37 3.14077 0.00000 0.00065 -0.00047 0.00018 3.14096 D38 -0.00167 0.00000 0.00011 -0.00007 0.00004 -0.00163 D39 -0.00376 -0.00000 -0.00039 0.00044 0.00004 -0.00372 D40 3.13861 0.00000 0.00011 -0.00002 0.00009 3.13870 D41 3.13868 0.00000 0.00014 0.00004 0.00018 3.13886 D42 -0.00213 0.00001 0.00065 -0.00042 0.00023 -0.00190 D43 3.12780 0.00000 0.00195 -0.00064 0.00131 3.12911 D44 -0.00866 0.00000 0.00300 -0.00097 0.00202 -0.00664 D45 0.00503 0.00000 0.00069 0.00018 0.00087 0.00589 D46 -3.13143 -0.00000 0.00174 -0.00016 0.00158 -3.12985 D47 -3.12877 -0.00001 -0.00181 0.00057 -0.00124 -3.13001 D48 0.00622 -0.00000 -0.00263 0.00036 -0.00227 0.00395 D49 -0.00464 -0.00000 -0.00065 -0.00020 -0.00085 -0.00549 D50 3.13035 -0.00000 -0.00147 -0.00041 -0.00188 3.12848 D51 -0.00210 0.00000 -0.00023 -0.00008 -0.00030 -0.00241 D52 -3.14044 -0.00000 0.00035 -0.00018 0.00017 -3.14026 D53 3.13441 0.00000 -0.00126 0.00026 -0.00101 3.13340 D54 -0.00392 0.00000 -0.00069 0.00016 -0.00053 -0.00446 D55 -0.00124 -0.00000 -0.00028 -0.00001 -0.00029 -0.00153 D56 -3.13957 0.00000 0.00007 0.00014 0.00021 -3.13936 D57 3.13708 -0.00000 -0.00086 0.00009 -0.00077 3.13631 D58 -0.00125 0.00000 -0.00050 0.00024 -0.00027 -0.00151 D59 0.00163 0.00000 0.00032 -0.00000 0.00031 0.00194 D60 -3.13795 0.00000 0.00042 0.00027 0.00070 -3.13725 D61 3.13995 -0.00000 -0.00004 -0.00015 -0.00019 3.13976 D62 0.00037 0.00000 0.00007 0.00013 0.00020 0.00057 D63 0.00134 0.00000 0.00015 0.00011 0.00026 0.00159 D64 -3.13350 0.00000 0.00099 0.00032 0.00131 -3.13219 D65 3.14092 0.00000 0.00005 -0.00017 -0.00012 3.14080 D66 0.00608 -0.00000 0.00088 0.00005 0.00093 0.00701 D67 -3.10577 -0.00001 -0.00020 -0.00065 -0.00085 -3.10662 D68 0.05925 -0.00001 -0.00095 -0.00027 -0.00122 0.05803 D69 0.01206 -0.00000 -0.00010 0.00038 0.00028 0.01234 D70 -3.10611 -0.00001 -0.00085 0.00076 -0.00009 -3.10620 D71 3.10887 0.00000 0.00017 0.00059 0.00076 3.10963 D72 -0.04712 0.00000 -0.00085 0.00104 0.00019 -0.04693 D73 -0.01063 0.00000 0.00009 -0.00036 -0.00027 -0.01090 D74 3.11657 0.00000 -0.00093 0.00009 -0.00084 3.11572 D75 -0.00421 0.00000 0.00003 -0.00018 -0.00015 -0.00436 D76 -3.13787 0.00000 0.00019 -0.00017 0.00002 -3.13784 D77 3.11415 0.00001 0.00076 -0.00056 0.00021 3.11435 D78 -0.01951 0.00001 0.00093 -0.00054 0.00038 -0.01913 D79 -0.00519 0.00000 0.00006 -0.00004 0.00002 -0.00517 D80 -3.13914 0.00000 0.00019 0.00001 0.00020 -3.13893 D81 3.12845 0.00000 -0.00010 -0.00005 -0.00016 3.12829 D82 -0.00550 0.00000 0.00003 0.00000 0.00003 -0.00548 D83 0.00662 -0.00000 -0.00007 0.00006 -0.00001 0.00661 D84 -3.13031 -0.00000 -0.00012 0.00025 0.00013 -3.13018 D85 3.14056 -0.00000 -0.00021 0.00001 -0.00020 3.14037 D86 0.00363 -0.00000 -0.00025 0.00020 -0.00006 0.00358 D87 0.00134 0.00000 0.00000 0.00014 0.00014 0.00148 D88 -3.12557 0.00000 0.00103 -0.00031 0.00072 -3.12485 D89 3.13828 0.00000 0.00005 -0.00005 0.00000 3.13828 D90 0.01137 0.00000 0.00108 -0.00050 0.00058 0.01195 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.076160 0.001800 NO RMS Displacement 0.020212 0.001200 NO Predicted change in Energy=-1.092718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.013027 -0.024233 -0.125859 2 6 0 0.049332 -0.109990 1.702996 3 6 0 1.262262 0.131084 2.369686 4 6 0 1.352666 -0.024899 3.751673 5 6 0 0.233527 -0.427107 4.484913 6 6 0 -0.973689 -0.676301 3.831318 7 6 0 -1.065915 -0.521001 2.447043 8 1 0 -2.008516 -0.719719 1.946598 9 1 0 -1.845477 -0.992888 4.397626 10 1 0 0.304149 -0.547725 5.562703 11 1 0 2.295695 0.166431 4.256575 12 1 0 2.137333 0.441618 1.805490 13 6 0 -1.751996 0.121730 -0.601462 14 6 0 -2.576317 1.194290 -0.229345 15 6 0 -3.906157 1.235577 -0.646430 16 6 0 -4.422781 0.208041 -1.440607 17 6 0 -3.606910 -0.859168 -1.818094 18 6 0 -2.275045 -0.903182 -1.401392 19 1 0 -1.623902 -1.721752 -1.693134 20 1 0 -4.005372 -1.657176 -2.438915 21 1 0 -5.459111 0.243264 -1.766349 22 1 0 -4.538565 2.070127 -0.355424 23 1 0 -2.183596 2.002555 0.381390 24 6 0 0.798263 1.574990 -0.552272 25 6 0 0.651379 2.744963 0.207940 26 6 0 1.250073 3.934308 -0.209029 27 6 0 2.003770 3.963327 -1.384593 28 6 0 2.163430 2.799992 -2.139873 29 6 0 1.564413 1.609704 -1.726135 30 1 0 1.693529 0.694395 -2.296155 31 1 0 2.758245 2.817989 -3.049186 32 1 0 2.471499 4.890034 -1.706637 33 1 0 1.134609 4.835650 0.387135 34 1 0 0.088285 2.726898 1.137267 35 8 0 0.673712 -1.180874 -0.825296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831225 0.000000 3 C 2.795076 1.404916 0.000000 4 C 4.102424 2.429608 1.393697 0.000000 5 C 4.633588 2.805984 2.417449 1.397098 0.000000 6 C 4.130139 2.428380 2.790647 2.417145 1.395225 7 C 2.833852 1.402252 2.419009 2.792437 2.418735 8 H 2.977484 2.160057 3.406003 3.877965 3.399327 9 H 4.985403 3.410401 3.877357 3.403288 2.156382 10 H 5.720012 3.892799 3.402076 2.156981 1.086816 11 H 4.944963 3.412231 2.151647 1.086664 2.157999 12 H 2.908574 2.162065 1.086507 2.149643 3.399774 13 C 1.833797 2.934111 4.232441 5.348851 5.487689 14 C 2.863601 3.511285 4.756054 5.724668 5.722620 15 C 4.149471 4.793354 6.085179 6.970461 6.799425 16 C 4.632375 5.475690 6.844265 7.769801 7.562830 17 C 4.082244 5.131028 6.498225 7.504378 7.393478 18 C 2.763116 3.958423 5.272881 6.362841 6.416243 19 H 2.831512 4.114752 5.316902 6.433131 6.579848 20 H 4.915716 5.999153 7.353127 8.348429 8.211013 21 H 5.719008 6.519516 7.892795 8.770449 8.481380 22 H 5.015579 5.480767 6.695946 7.480907 7.241402 23 H 3.031554 3.345961 4.396550 5.289095 5.346461 24 C 1.831922 2.913124 3.292111 4.625035 5.449821 25 C 2.861356 3.278477 3.446547 4.552140 5.341266 26 C 4.148161 4.631843 4.595044 5.601161 6.487557 27 C 4.631210 5.472198 5.415767 6.535374 7.540608 28 C 4.081266 5.263559 5.317076 6.583894 7.617512 29 C 2.763590 4.124532 4.365015 5.720414 6.670605 30 H 2.837375 4.398139 4.719468 6.099983 7.026539 31 H 4.915312 6.204395 6.230698 7.503956 8.582977 32 H 5.717776 6.518645 6.381713 7.429771 8.462612 33 H 5.013937 5.231508 5.106833 5.915455 6.730553 34 H 3.028179 2.893009 3.104082 4.000771 4.601693 35 O 1.504506 2.815832 3.503646 4.769266 5.381473 6 7 8 9 10 6 C 0.000000 7 C 1.396009 0.000000 8 H 2.150564 1.085556 0.000000 9 H 1.086714 2.152944 2.471587 0.000000 10 H 2.155712 3.403693 4.295837 2.485250 0.000000 11 H 3.402926 3.879096 4.964624 4.302699 2.486412 12 H 3.877135 3.405733 4.307746 4.963844 4.296046 13 C 4.570794 3.190171 2.695635 5.122694 6.532445 14 C 4.749369 3.519458 2.953059 5.169790 6.699218 15 C 5.683738 4.552155 3.761385 5.886846 7.711042 16 C 6.361721 5.187858 4.261757 6.493820 8.483007 17 C 6.235635 4.976183 4.092335 6.461865 8.358800 18 C 5.396875 4.051976 3.363589 5.815599 7.434865 19 H 5.659975 4.346747 3.794686 6.138216 7.598874 20 H 7.033423 5.814111 4.909072 7.200328 9.155804 21 H 7.231769 6.134896 5.159449 7.251276 9.357127 22 H 6.146545 5.160142 4.414033 6.263087 8.082651 23 H 4.532345 3.447385 3.145044 5.021669 6.287989 24 C 5.236791 4.106607 4.403186 6.171292 6.491763 25 C 5.241637 4.316155 4.701276 6.144859 6.295701 26 C 6.521291 5.680518 6.076602 7.421655 7.368601 27 C 7.589277 6.649330 7.009008 8.533160 8.455958 28 C 7.588231 6.519008 6.818559 8.555476 8.601966 29 C 6.523271 5.373447 5.628587 7.476716 7.705188 30 H 6.821934 5.620466 5.805670 7.757460 8.076812 31 H 8.571974 7.482084 7.758559 9.548406 9.566361 32 H 8.574517 7.684116 8.055184 9.513521 9.333270 33 H 6.832929 6.146481 6.570638 7.677031 7.513780 34 H 4.468497 3.687348 4.114700 5.310949 5.509468 35 O 4.965137 3.764298 3.884638 5.801773 6.429930 11 12 13 14 15 11 H 0.000000 12 H 2.471563 0.000000 13 C 6.323475 4.585044 0.000000 14 C 6.701975 5.188985 1.402983 0.000000 15 C 7.977813 6.570088 2.425507 1.394324 0.000000 16 C 8.808946 7.323032 2.800840 2.418527 1.397658 17 C 8.531952 6.915109 2.425501 2.793374 2.418739 18 C 7.351757 5.617977 1.401397 2.421539 2.793704 19 H 7.370720 5.573816 2.146294 3.398981 3.879441 20 H 9.373291 7.755820 3.408583 3.880111 3.404536 21 H 9.819294 8.396627 3.887728 3.402549 2.156518 22 H 8.461779 7.203416 3.409069 2.152534 1.086784 23 H 6.201005 4.809887 2.165590 1.086516 2.147530 24 C 5.229852 2.938824 2.935678 3.411305 4.717587 25 C 5.073859 3.172637 3.648657 3.607468 4.876405 26 C 5.935642 4.128487 4.868488 4.706312 5.836195 27 C 6.806205 4.753621 5.429267 5.475341 6.550781 28 C 6.918648 4.596575 4.987019 5.356641 6.443419 29 C 6.197631 3.763647 3.804935 4.422510 5.588637 30 H 6.601486 4.133322 3.882212 4.770030 5.862674 31 H 7.785812 5.440640 5.796848 6.248636 7.258892 32 H 7.609417 5.677597 6.464986 6.428169 7.426546 33 H 6.174325 4.724903 5.615235 5.235505 6.279976 34 H 4.599863 3.141278 3.632728 3.364017 4.621815 35 O 5.501952 3.419898 2.762416 4.069306 5.181354 16 17 18 19 20 16 C 0.000000 17 C 1.395377 0.000000 18 C 2.418496 1.396224 0.000000 19 H 3.409045 2.166099 1.085889 0.000000 20 H 2.156359 1.086742 2.153832 2.496349 0.000000 21 H 1.086890 2.156081 3.403793 4.309927 2.485433 22 H 2.158331 3.404138 3.880482 4.966193 4.303257 23 H 3.399103 3.879820 3.410276 4.299693 4.966550 24 C 5.469642 5.189699 4.038263 4.246994 6.089436 25 C 5.907688 5.935284 4.945995 5.361205 6.933253 26 C 6.898052 7.011190 6.103237 6.515620 7.991044 27 C 7.443511 7.411080 6.480081 6.750950 8.295266 28 C 7.112338 6.840308 5.827428 5.915203 7.616423 29 C 6.155702 5.731175 4.600162 4.611403 6.496389 30 H 6.194977 5.544073 4.370633 4.148102 6.166663 31 H 7.808104 7.453339 6.472739 6.453785 8.133022 32 H 8.338040 8.367365 7.495612 7.777416 9.238617 33 H 7.459222 7.731493 6.910772 7.411910 8.750015 34 H 5.774061 5.937043 5.020717 5.543756 6.983352 35 O 5.318076 4.406003 3.017311 2.514900 4.972369 21 22 23 24 25 21 H 0.000000 22 H 2.485064 0.000000 23 H 4.293820 2.468469 0.000000 24 C 6.511698 5.363361 3.153730 0.000000 25 C 6.891619 5.263868 2.935701 1.402972 0.000000 26 C 7.814231 6.083168 3.983760 2.426588 1.395292 27 C 8.347407 6.888072 4.949480 2.801813 2.418581 28 C 8.048572 6.973787 5.088154 2.425859 2.793126 29 C 7.155324 6.271936 4.317819 1.402193 2.421381 30 H 7.186409 6.670687 4.890053 2.148971 3.400205 31 H 8.706309 7.814032 6.070879 3.408982 3.879831 32 H 9.191878 7.675848 5.862363 3.888675 3.402906 33 H 8.318933 6.354873 4.363135 3.409914 2.153276 34 H 6.735950 4.905834 2.501492 2.164602 1.086762 35 O 6.365946 6.160976 4.444606 2.772155 4.059590 26 27 28 29 30 26 C 0.000000 27 C 1.396729 0.000000 28 C 2.418482 1.396169 0.000000 29 C 2.793600 2.418517 1.395273 0.000000 30 H 3.879405 3.407802 2.163047 1.085995 0.000000 31 H 3.404004 2.156827 1.086728 2.153057 2.492053 32 H 2.155951 1.086862 2.156589 3.403491 4.307685 33 H 1.086812 2.157639 3.404137 3.880382 4.966128 34 H 2.149442 3.399649 3.879590 3.409713 4.300728 35 O 5.184309 5.342721 4.449120 3.064667 2.592312 31 32 33 34 35 31 H 0.000000 32 H 2.485564 0.000000 33 H 4.302959 2.484776 0.000000 34 H 4.966223 4.294957 2.470694 0.000000 35 O 5.028108 6.392552 6.154752 4.411923 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.012659 0.023786 0.914976 2 6 0 -0.396795 -1.643012 0.276606 3 6 0 -1.718688 -2.105931 0.386584 4 6 0 -2.046659 -3.405838 0.005703 5 6 0 -1.057681 -4.261085 -0.486595 6 6 0 0.259513 -3.813419 -0.592662 7 6 0 0.589891 -2.511817 -0.211184 8 1 0 1.617824 -2.172965 -0.294627 9 1 0 1.032342 -4.476791 -0.971634 10 1 0 -1.313984 -5.274391 -0.784401 11 1 0 -3.072966 -3.752012 0.093433 12 1 0 -2.492431 -1.447136 0.771041 13 6 0 1.622309 0.483016 0.166015 14 6 0 1.830786 0.625212 -1.214087 15 6 0 3.084797 0.992281 -1.700764 16 6 0 4.139756 1.223091 -0.813501 17 6 0 3.937786 1.087963 0.560553 18 6 0 2.683182 0.720030 1.050485 19 1 0 2.506326 0.618785 2.117081 20 1 0 4.755562 1.270865 1.252506 21 1 0 5.115913 1.511164 -1.194896 22 1 0 3.238727 1.101774 -2.771005 23 1 0 1.016185 0.455857 -1.912844 24 6 0 -1.237829 1.144483 0.182681 25 6 0 -1.756022 0.997184 -1.112738 26 6 0 -2.676524 1.919806 -1.611018 27 6 0 -3.090313 2.992817 -0.818379 28 6 0 -2.587243 3.138966 0.475781 29 6 0 -1.665343 2.218786 0.975935 30 1 0 -1.278085 2.312259 1.986222 31 1 0 -2.915962 3.967135 1.097922 32 1 0 -3.809285 3.709187 -1.207174 33 1 0 -3.076064 1.796939 -2.614229 34 1 0 -1.459857 0.151715 -1.727977 35 8 0 0.057040 0.131954 2.414932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3293740 0.3202629 0.2033206 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5477175046 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.86D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000732 -0.000745 -0.001337 Ang= -0.19 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55040552 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0080 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 -0.000003125 -0.000083086 -0.000029743 2 6 -0.000082900 0.000027163 0.000015398 3 6 0.000018981 -0.000008946 -0.000021902 4 6 0.000003692 0.000006950 0.000005275 5 6 0.000006434 -0.000001297 0.000008612 6 6 -0.000009759 0.000003955 -0.000010009 7 6 0.000027818 0.000009549 0.000009839 8 1 -0.000013832 -0.000011783 -0.000009681 9 1 -0.000001717 -0.000003714 -0.000000958 10 1 -0.000002531 -0.000000896 0.000000607 11 1 0.000003533 -0.000000296 -0.000001611 12 1 0.000001759 0.000000269 0.000004170 13 6 0.000015767 0.000057414 0.000073799 14 6 -0.000019901 -0.000041376 -0.000006530 15 6 0.000013182 0.000004759 0.000002885 16 6 -0.000016854 -0.000003258 -0.000001685 17 6 -0.000006236 -0.000006277 -0.000000336 18 6 0.000041022 -0.000002983 -0.000023640 19 1 -0.000000770 -0.000007607 0.000001354 20 1 0.000004652 -0.000003233 -0.000003121 21 1 0.000000535 0.000002006 -0.000000576 22 1 0.000002263 0.000003499 0.000003390 23 1 0.000013251 0.000023309 0.000000781 24 6 0.000023854 -0.000028449 -0.000043757 25 6 0.000005491 0.000008353 0.000014235 26 6 -0.000013759 -0.000008795 0.000017858 27 6 0.000004928 0.000004189 -0.000009310 28 6 0.000004467 0.000002021 -0.000004158 29 6 -0.000016741 0.000015161 0.000022574 30 1 0.000000850 -0.000014877 -0.000004398 31 1 0.000000809 -0.000001826 -0.000001054 32 1 0.000006300 -0.000001914 -0.000001993 33 1 -0.000001976 -0.000000239 0.000001352 34 1 -0.000006017 0.000008459 -0.000001388 35 8 -0.000003471 0.000053795 -0.000006277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083086 RMS 0.000019996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054519 RMS 0.000011556 Search for a local minimum. Step number 29 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -8.79D-07 DEPred=-1.09D-06 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 6.4157D-01 2.3086D-01 Trust test= 8.04D-01 RLast= 7.70D-02 DXMaxT set to 3.81D-01 ITU= 1 1 -1 -1 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00021 0.00295 0.00381 0.01316 0.01374 Eigenvalues --- 0.01416 0.01686 0.01739 0.01756 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01766 0.01768 0.01770 0.01797 Eigenvalues --- 0.01821 0.01835 0.01944 0.02102 0.02384 Eigenvalues --- 0.07925 0.08494 0.08804 0.12419 0.15115 Eigenvalues --- 0.15657 0.15873 0.15995 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16020 0.16042 0.16095 0.16409 0.18137 Eigenvalues --- 0.20748 0.21891 0.21991 0.22008 0.22013 Eigenvalues --- 0.22069 0.22119 0.22453 0.23435 0.23577 Eigenvalues --- 0.23730 0.23954 0.24458 0.25758 0.27179 Eigenvalues --- 0.34791 0.34810 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34819 Eigenvalues --- 0.34823 0.34834 0.34852 0.34947 0.35894 Eigenvalues --- 0.38269 0.38291 0.38387 0.38576 0.38720 Eigenvalues --- 0.39649 0.40375 0.41621 0.41752 0.41785 Eigenvalues --- 0.41789 0.41796 0.41798 0.41835 0.41951 Eigenvalues --- 0.42362 0.42637 0.49320 0.68855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.10415235D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80648 0.30309 0.00168 -0.11126 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00973536 RMS(Int)= 0.00002433 Iteration 2 RMS(Cart)= 0.00004089 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46051 -0.00000 -0.00014 0.00008 -0.00006 3.46045 R2 3.46537 -0.00005 0.00017 -0.00023 -0.00006 3.46532 R3 3.46183 -0.00001 0.00011 -0.00005 0.00006 3.46189 R4 2.84310 -0.00004 0.00007 -0.00006 0.00001 2.84311 R5 2.65491 0.00001 -0.00009 0.00003 -0.00005 2.65485 R6 2.64987 -0.00001 0.00009 -0.00003 0.00006 2.64993 R7 2.63371 0.00000 0.00006 0.00001 0.00007 2.63377 R8 2.05320 -0.00000 -0.00003 -0.00001 -0.00004 2.05316 R9 2.64013 0.00001 -0.00006 -0.00001 -0.00007 2.64006 R10 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R11 2.63659 0.00001 0.00005 0.00001 0.00006 2.63665 R12 2.05378 0.00000 -0.00000 -0.00000 -0.00000 2.05378 R13 2.63808 -0.00000 -0.00008 -0.00003 -0.00011 2.63797 R14 2.05359 0.00000 -0.00001 0.00000 -0.00000 2.05359 R15 2.05140 0.00002 0.00003 0.00002 0.00005 2.05145 R16 2.65125 -0.00002 0.00001 -0.00004 -0.00003 2.65123 R17 2.64826 0.00001 -0.00004 0.00001 -0.00003 2.64823 R18 2.63489 -0.00001 -0.00004 -0.00002 -0.00005 2.63484 R19 2.05322 0.00002 -0.00002 0.00006 0.00004 2.05326 R20 2.64119 0.00002 0.00002 0.00000 0.00003 2.64122 R21 2.05372 0.00000 -0.00000 0.00000 0.00000 2.05373 R22 2.63688 0.00001 -0.00004 0.00002 -0.00003 2.63685 R23 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05392 R24 2.63848 0.00001 0.00002 0.00001 0.00003 2.63851 R25 2.05364 0.00000 -0.00000 0.00000 0.00000 2.05365 R26 2.05203 0.00000 0.00000 -0.00000 -0.00000 2.05203 R27 2.65123 0.00002 -0.00001 0.00007 0.00006 2.65129 R28 2.64976 -0.00002 -0.00002 -0.00008 -0.00010 2.64966 R29 2.63672 -0.00001 -0.00005 -0.00004 -0.00009 2.63663 R30 2.05368 0.00000 0.00000 -0.00001 -0.00000 2.05368 R31 2.63943 0.00002 0.00003 0.00004 0.00007 2.63950 R32 2.05378 0.00000 -0.00000 0.00000 -0.00000 2.05378 R33 2.63838 0.00000 -0.00004 -0.00003 -0.00007 2.63831 R34 2.05387 0.00000 -0.00000 0.00000 0.00000 2.05387 R35 2.63668 0.00000 0.00003 0.00001 0.00004 2.63672 R36 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R37 2.05223 0.00001 -0.00001 0.00003 0.00002 2.05225 A1 1.85650 -0.00005 0.00003 -0.00044 -0.00041 1.85609 A2 1.83885 0.00001 0.00021 0.00011 0.00032 1.83917 A3 2.00378 0.00004 0.00036 0.00020 0.00057 2.00435 A4 1.85742 0.00002 0.00002 0.00014 0.00016 1.85758 A5 1.94259 0.00002 -0.00030 0.00016 -0.00014 1.94245 A6 1.95485 -0.00004 -0.00031 -0.00019 -0.00050 1.95435 A7 2.07488 -0.00003 0.00099 -0.00008 0.00091 2.07579 A8 2.12690 0.00003 -0.00104 0.00006 -0.00098 2.12592 A9 2.07732 0.00001 -0.00005 0.00000 -0.00004 2.07728 A10 2.10290 -0.00000 -0.00000 0.00000 0.00000 2.10290 A11 2.09205 0.00001 0.00005 0.00002 0.00006 2.09211 A12 2.08824 -0.00000 -0.00004 -0.00002 -0.00006 2.08817 A13 2.09518 -0.00000 0.00003 -0.00002 0.00001 2.09519 A14 2.09130 -0.00000 -0.00002 -0.00001 -0.00003 2.09127 A15 2.09670 0.00001 -0.00001 0.00003 0.00002 2.09672 A16 2.09285 -0.00000 -0.00001 0.00000 -0.00001 2.09284 A17 2.09482 0.00000 -0.00001 0.00003 0.00002 2.09484 A18 2.09551 -0.00000 0.00001 -0.00003 -0.00001 2.09550 A19 2.09648 0.00000 -0.00004 0.00002 -0.00002 2.09647 A20 2.09675 0.00000 0.00001 -0.00001 0.00000 2.09675 A21 2.08996 -0.00000 0.00003 -0.00002 0.00001 2.08997 A22 2.10158 -0.00000 0.00006 -0.00001 0.00005 2.10164 A23 2.09397 0.00000 -0.00004 -0.00001 -0.00005 2.09393 A24 2.08763 0.00000 -0.00003 0.00002 -0.00000 2.08762 A25 2.16226 0.00004 0.00025 0.00003 0.00028 2.16253 A26 2.03652 -0.00005 -0.00021 -0.00006 -0.00026 2.03625 A27 2.08428 0.00001 -0.00004 0.00002 -0.00002 2.08426 A28 2.09864 -0.00000 0.00002 0.00001 0.00003 2.09867 A29 2.10067 -0.00000 0.00014 -0.00006 0.00009 2.10076 A30 2.08386 0.00000 -0.00016 0.00005 -0.00011 2.08375 A31 2.09525 0.00000 0.00001 -0.00000 0.00001 2.09526 A32 2.09167 -0.00001 0.00000 -0.00002 -0.00002 2.09165 A33 2.09626 0.00000 -0.00001 0.00003 0.00001 2.09627 A34 2.09425 -0.00000 -0.00002 -0.00001 -0.00003 2.09422 A35 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A36 2.09579 0.00000 0.00002 0.00001 0.00003 2.09582 A37 2.09568 -0.00000 -0.00001 0.00001 0.00001 2.09569 A38 2.09645 0.00001 0.00001 0.00002 0.00003 2.09647 A39 2.09105 -0.00000 -0.00000 -0.00003 -0.00003 2.09102 A40 2.09825 -0.00001 0.00004 -0.00003 0.00000 2.09825 A41 2.07243 0.00001 -0.00012 0.00004 -0.00007 2.07236 A42 2.11248 0.00000 0.00008 -0.00001 0.00007 2.11255 A43 2.16156 -0.00000 0.00026 -0.00008 0.00018 2.16174 A44 2.03833 -0.00000 -0.00026 0.00009 -0.00017 2.03815 A45 2.08309 0.00000 -0.00001 -0.00001 -0.00002 2.08308 A46 2.09900 -0.00000 0.00001 -0.00001 0.00001 2.09901 A47 2.09873 0.00001 0.00010 0.00002 0.00013 2.09885 A48 2.08523 -0.00001 -0.00012 -0.00001 -0.00013 2.08509 A49 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09529 A50 2.09142 -0.00000 -0.00000 0.00001 0.00001 2.09142 A51 2.09646 0.00000 0.00000 -0.00001 -0.00001 2.09645 A52 2.09405 -0.00000 -0.00000 -0.00001 -0.00001 2.09404 A53 2.09362 0.00001 -0.00001 0.00002 0.00001 2.09362 A54 2.09549 -0.00000 0.00002 -0.00001 0.00001 2.09549 A55 2.09591 -0.00000 -0.00000 -0.00001 -0.00001 2.09590 A56 2.09606 0.00000 -0.00001 0.00003 0.00003 2.09609 A57 2.09120 -0.00000 0.00001 -0.00003 -0.00002 2.09118 A58 2.09895 0.00000 0.00000 0.00003 0.00003 2.09898 A59 2.07545 -0.00001 -0.00017 0.00002 -0.00016 2.07530 A60 2.10868 0.00000 0.00018 -0.00005 0.00013 2.10881 D1 -2.84835 -0.00000 0.01043 -0.00040 0.01003 -2.83831 D2 0.39121 0.00000 0.01170 -0.00026 0.01144 0.40266 D3 -0.88100 0.00001 0.01056 -0.00037 0.01018 -0.87081 D4 2.35856 0.00001 0.01183 -0.00024 0.01159 2.37016 D5 1.27819 -0.00001 0.01055 -0.00040 0.01014 1.28834 D6 -1.76543 -0.00001 0.01182 -0.00026 0.01155 -1.75388 D7 1.08117 -0.00001 -0.00832 -0.00058 -0.00891 1.07226 D8 -2.07833 -0.00001 -0.00858 -0.00068 -0.00926 -2.08759 D9 -0.87333 -0.00001 -0.00859 -0.00057 -0.00916 -0.88249 D10 2.25036 -0.00001 -0.00884 -0.00067 -0.00951 2.24085 D11 -3.00767 0.00001 -0.00804 -0.00053 -0.00857 -3.01624 D12 0.11601 0.00001 -0.00829 -0.00063 -0.00892 0.10709 D13 -0.62909 0.00002 -0.00531 0.00049 -0.00482 -0.63391 D14 2.53461 0.00002 -0.00484 0.00045 -0.00439 2.53022 D15 1.33762 -0.00002 -0.00518 0.00010 -0.00508 1.33254 D16 -1.78187 -0.00002 -0.00470 0.00006 -0.00464 -1.78651 D17 -2.81899 -0.00001 -0.00572 0.00028 -0.00544 -2.82443 D18 0.34471 -0.00001 -0.00524 0.00024 -0.00500 0.33970 D19 -3.05595 -0.00000 0.00124 -0.00016 0.00108 -3.05488 D20 0.08579 0.00000 0.00141 -0.00008 0.00134 0.08713 D21 -0.00950 -0.00000 -0.00006 -0.00029 -0.00035 -0.00985 D22 3.13224 -0.00000 0.00012 -0.00021 -0.00009 3.13215 D23 3.05337 -0.00000 -0.00117 0.00009 -0.00108 3.05230 D24 -0.08905 0.00000 -0.00117 0.00014 -0.00103 -0.09008 D25 0.00988 0.00000 0.00005 0.00024 0.00028 0.01016 D26 -3.13254 0.00001 0.00005 0.00029 0.00033 -3.13221 D27 0.00295 0.00000 0.00000 0.00019 0.00019 0.00313 D28 -3.13941 0.00000 0.00007 0.00004 0.00011 -3.13930 D29 -3.13879 0.00000 -0.00018 0.00010 -0.00007 -3.13887 D30 0.00203 -0.00000 -0.00011 -0.00004 -0.00015 0.00188 D31 0.00335 -0.00000 0.00007 -0.00002 0.00005 0.00340 D32 -3.14058 -0.00000 0.00012 -0.00012 0.00001 -3.14057 D33 -3.13747 0.00000 0.00000 0.00012 0.00012 -3.13734 D34 0.00179 0.00000 0.00006 0.00002 0.00008 0.00187 D35 -0.00298 -0.00000 -0.00008 -0.00003 -0.00011 -0.00309 D36 3.13762 -0.00000 0.00004 -0.00015 -0.00010 3.13752 D37 3.14096 0.00000 -0.00014 0.00006 -0.00007 3.14088 D38 -0.00163 -0.00000 -0.00001 -0.00005 -0.00006 -0.00169 D39 -0.00372 -0.00000 0.00002 -0.00008 -0.00005 -0.00377 D40 3.13870 -0.00001 0.00002 -0.00012 -0.00010 3.13860 D41 3.13886 0.00000 -0.00010 0.00004 -0.00006 3.13880 D42 -0.00190 -0.00000 -0.00010 -0.00001 -0.00011 -0.00202 D43 3.12911 0.00000 -0.00063 0.00009 -0.00053 3.12858 D44 -0.00664 0.00001 -0.00103 0.00020 -0.00082 -0.00746 D45 0.00589 0.00000 -0.00037 0.00020 -0.00017 0.00572 D46 -3.12985 0.00001 -0.00077 0.00030 -0.00046 -3.13032 D47 -3.13001 -0.00000 0.00059 -0.00015 0.00043 -3.12958 D48 0.00395 0.00000 0.00101 0.00002 0.00103 0.00499 D49 -0.00549 -0.00000 0.00035 -0.00025 0.00010 -0.00538 D50 3.12848 0.00000 0.00078 -0.00008 0.00070 3.12918 D51 -0.00241 0.00000 0.00013 -0.00001 0.00011 -0.00229 D52 -3.14026 0.00000 -0.00010 -0.00004 -0.00014 -3.14040 D53 3.13340 -0.00000 0.00052 -0.00012 0.00040 3.13380 D54 -0.00446 -0.00001 0.00030 -0.00015 0.00015 -0.00430 D55 -0.00153 -0.00000 0.00013 -0.00012 0.00001 -0.00152 D56 -3.13936 -0.00000 -0.00008 -0.00003 -0.00011 -3.13947 D57 3.13631 -0.00000 0.00036 -0.00009 0.00026 3.13657 D58 -0.00151 -0.00000 0.00014 0.00000 0.00014 -0.00137 D59 0.00194 0.00000 -0.00015 0.00007 -0.00008 0.00186 D60 -3.13725 0.00000 -0.00030 0.00013 -0.00016 -3.13742 D61 3.13976 -0.00000 0.00007 -0.00003 0.00004 3.13980 D62 0.00057 -0.00000 -0.00008 0.00004 -0.00004 0.00052 D63 0.00159 0.00000 -0.00009 0.00012 0.00002 0.00162 D64 -3.13219 -0.00000 -0.00053 -0.00006 -0.00059 -3.13278 D65 3.14080 0.00000 0.00005 0.00005 0.00011 3.14090 D66 0.00701 -0.00000 -0.00038 -0.00012 -0.00051 0.00650 D67 -3.10662 -0.00000 0.00039 -0.00019 0.00020 -3.10642 D68 0.05803 -0.00001 0.00058 -0.00037 0.00021 0.05824 D69 0.01234 -0.00000 -0.00010 -0.00015 -0.00025 0.01209 D70 -3.10620 -0.00000 0.00009 -0.00033 -0.00024 -3.10644 D71 3.10963 0.00000 -0.00037 0.00018 -0.00019 3.10945 D72 -0.04693 0.00000 -0.00009 0.00006 -0.00002 -0.04696 D73 -0.01090 0.00000 0.00008 0.00015 0.00023 -0.01067 D74 3.11572 -0.00000 0.00036 0.00003 0.00039 3.11611 D75 -0.00436 -0.00000 0.00007 0.00003 0.00011 -0.00426 D76 -3.13784 -0.00000 -0.00001 0.00001 -0.00000 -3.13785 D77 3.11435 0.00000 -0.00011 0.00021 0.00009 3.11445 D78 -0.01913 0.00000 -0.00020 0.00018 -0.00002 -0.01914 D79 -0.00517 0.00000 -0.00002 0.00009 0.00007 -0.00510 D80 -3.13893 0.00000 -0.00009 0.00010 0.00000 -3.13893 D81 3.12829 0.00000 0.00006 0.00012 0.00018 3.12847 D82 -0.00548 0.00000 -0.00001 0.00012 0.00011 -0.00537 D83 0.00661 -0.00000 0.00000 -0.00010 -0.00010 0.00651 D84 -3.13018 -0.00000 -0.00004 -0.00006 -0.00010 -3.13028 D85 3.14037 -0.00000 0.00007 -0.00010 -0.00003 3.14034 D86 0.00358 -0.00000 0.00003 -0.00006 -0.00003 0.00354 D87 0.00148 -0.00000 -0.00003 -0.00002 -0.00005 0.00143 D88 -3.12485 0.00000 -0.00031 0.00010 -0.00022 -3.12507 D89 3.13828 -0.00000 0.00002 -0.00006 -0.00005 3.13824 D90 0.01195 0.00000 -0.00027 0.00006 -0.00021 0.01174 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.038674 0.001800 NO RMS Displacement 0.009737 0.001200 NO Predicted change in Energy=-1.992443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.011725 -0.024664 -0.124954 2 6 0 0.048480 -0.109272 1.703912 3 6 0 1.258494 0.142724 2.371801 4 6 0 1.349177 -0.013355 3.753795 5 6 0 0.233338 -0.426765 4.485760 6 6 0 -0.970874 -0.687117 3.830907 7 6 0 -1.063369 -0.531666 2.446723 8 1 0 -2.003564 -0.739193 1.945269 9 1 0 -1.840058 -1.012529 4.396212 10 1 0 0.304154 -0.547449 5.563529 11 1 0 2.289920 0.186588 4.259628 12 1 0 2.131047 0.462083 1.808674 13 6 0 -1.753446 0.122896 -0.599396 14 6 0 -2.579377 1.191276 -0.218966 15 6 0 -3.909020 1.234259 -0.636410 16 6 0 -4.423941 0.212528 -1.439160 17 6 0 -3.606515 -0.850550 -1.824800 18 6 0 -2.274780 -0.896199 -1.407806 19 1 0 -1.622532 -1.711810 -1.705307 20 1 0 -4.003640 -1.644113 -2.452146 21 1 0 -5.460171 0.249037 -1.765073 22 1 0 -4.542685 2.065520 -0.338797 23 1 0 -2.188208 1.994947 0.398821 24 6 0 0.798747 1.573220 -0.553227 25 6 0 0.649280 2.745641 0.202756 26 6 0 1.249547 3.933567 -0.215833 27 6 0 2.007336 3.958831 -1.388892 28 6 0 2.169383 2.793166 -2.139995 29 6 0 1.568790 1.604232 -1.724579 30 1 0 1.699457 0.687105 -2.291331 31 1 0 2.767261 2.808238 -3.047350 32 1 0 2.476300 4.884470 -1.712208 33 1 0 1.132052 4.836807 0.377052 34 1 0 0.082923 2.730708 1.130153 35 8 0 0.670618 -1.182211 -0.824596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831191 0.000000 3 C 2.795754 1.404889 0.000000 4 C 4.102877 2.429616 1.393733 0.000000 5 C 4.633518 2.806003 2.417455 1.397060 0.000000 6 C 4.129550 2.428393 2.790647 2.417134 1.395258 7 C 2.833091 1.402282 2.418980 2.792393 2.418703 8 H 2.976200 2.160079 3.405985 3.877948 3.399329 9 H 4.984568 3.410415 3.877354 3.403273 2.156411 10 H 5.719935 3.892815 3.402092 2.156957 1.086814 11 H 4.945641 3.412224 2.151663 1.086666 2.157978 12 H 2.909874 2.162061 1.086485 2.149618 3.399727 13 C 1.833766 2.933610 4.230861 5.347439 5.487098 14 C 2.863766 3.506354 4.747714 5.715549 5.715231 15 C 4.149544 4.789988 6.078156 6.962692 6.793729 16 C 4.632335 5.475857 6.842395 7.768314 7.563308 17 C 4.082061 5.134228 6.501259 7.508695 7.399138 18 C 2.762858 3.962270 5.277198 6.368250 6.422238 19 H 2.831037 4.121066 5.325638 6.443416 6.589758 20 H 4.915444 6.004018 7.358893 8.356178 8.220003 21 H 5.718964 6.519776 7.890849 8.768921 8.482079 22 H 5.015700 5.475507 6.685669 7.468940 7.231751 23 H 3.031975 3.336731 4.382138 5.272781 5.332133 24 C 1.831954 2.913479 3.288385 4.622838 5.450782 25 C 2.861548 3.280999 3.442539 4.551021 5.346147 26 C 4.148259 4.633846 4.589816 5.598755 6.492314 27 C 4.631224 5.472843 5.409828 6.531360 7.542682 28 C 4.081182 5.262889 5.311390 6.579215 7.616880 29 C 2.763432 4.123347 4.360346 5.716415 6.669085 30 H 2.836943 4.395670 4.715464 6.095646 7.022762 31 H 4.915152 6.203075 6.224833 7.498529 8.581012 32 H 5.717788 6.519329 6.375448 7.425382 8.464922 33 H 5.014085 5.234347 5.101904 5.913849 6.737534 34 H 3.028604 2.897564 3.101826 4.002097 4.610028 35 O 1.504511 2.816311 3.509702 4.773713 5.381616 6 7 8 9 10 6 C 0.000000 7 C 1.395952 0.000000 8 H 2.150532 1.085583 0.000000 9 H 1.086712 2.152901 2.471552 0.000000 10 H 2.155733 3.403652 4.295827 2.485271 0.000000 11 H 3.402932 3.879054 4.964609 4.302703 2.486410 12 H 3.877113 3.405722 4.307753 4.963820 4.296001 13 C 4.571227 3.191160 2.698347 5.123748 6.531824 14 C 4.745220 3.517486 2.956719 5.167516 6.691425 15 C 5.681664 4.552135 3.767007 5.886930 7.704840 16 C 6.364482 5.191085 4.268297 6.498368 8.483520 17 C 6.241821 4.981485 4.098204 6.468973 8.364963 18 C 5.402591 4.056821 3.367688 5.821438 7.441239 19 H 5.667832 4.352558 3.797088 6.145312 7.609457 20 H 7.042035 5.820794 4.914920 7.209715 9.165740 21 H 7.234995 6.138452 5.166369 7.256597 9.357897 22 H 6.141764 5.158502 4.419333 6.260902 8.071983 23 H 4.522674 3.441357 3.146604 5.014504 6.272946 24 C 5.240354 4.110685 4.409387 6.176272 6.492809 25 C 5.250923 4.325424 4.713597 6.156761 6.300908 26 C 6.531239 5.690087 6.089974 7.435084 7.373892 27 C 7.596108 6.656255 7.019642 8.543084 8.458341 28 C 7.591130 6.522514 6.824986 8.560429 8.601341 29 C 6.524078 5.374951 5.632153 7.478755 7.703607 30 H 6.819161 5.618521 5.804781 7.755009 8.072783 31 H 8.573306 7.484219 7.763459 9.551559 9.564245 32 H 8.582058 7.691587 8.066716 9.524618 9.335969 33 H 6.845812 6.158240 6.586590 7.694272 7.521647 34 H 4.481750 3.700058 4.130140 5.326990 5.518159 35 O 4.961181 3.759182 3.875522 5.795612 6.430036 11 12 13 14 15 11 H 0.000000 12 H 2.471500 0.000000 13 C 6.321628 4.582918 0.000000 14 C 6.691581 5.179878 1.402970 0.000000 15 C 7.968417 6.561791 2.425488 1.394295 0.000000 16 C 8.806406 7.319739 2.800853 2.418520 1.397671 17 C 8.536034 6.916991 2.425506 2.793344 2.418720 18 C 7.357223 5.621565 1.401382 2.421502 2.793679 19 H 7.381846 5.582404 2.146235 3.398922 3.879418 20 H 9.381272 7.760479 3.408574 3.880084 3.404536 21 H 9.816560 8.393072 3.887740 3.402534 2.156528 22 H 8.447508 7.191755 3.409039 2.152496 1.086785 23 H 6.183011 4.795135 2.165647 1.086536 2.147451 24 C 5.225890 2.930567 2.935858 3.416041 4.720687 25 C 5.069385 3.160576 3.646276 3.608063 4.875097 26 C 5.928910 4.114227 4.866857 4.709652 5.837291 27 C 6.798194 4.739934 5.429657 5.483249 6.556888 28 C 6.911148 4.585565 4.989226 5.367226 6.452746 29 C 6.191969 3.755598 3.807578 4.432233 5.597088 30 H 6.596532 4.128795 3.886325 4.780931 5.873087 31 H 7.777715 5.430487 5.800029 6.261059 7.270678 32 H 7.600504 5.663331 6.465422 6.436561 7.433282 33 H 6.167625 4.710174 5.612531 5.236395 6.278365 34 H 4.597500 3.130793 3.628260 3.358245 4.614727 35 O 5.508638 3.430841 2.762265 4.069729 5.181488 16 17 18 19 20 16 C 0.000000 17 C 1.395363 0.000000 18 C 2.418502 1.396240 0.000000 19 H 3.409076 2.166156 1.085889 0.000000 20 H 2.156364 1.086744 2.153828 2.496402 0.000000 21 H 1.086888 2.156085 3.403810 4.309984 2.485472 22 H 2.158351 3.404128 3.880458 4.966172 4.303277 23 H 3.399073 3.879812 3.410296 4.299697 4.966544 24 C 5.469263 5.186318 4.034217 4.240437 6.084410 25 C 5.903399 5.929196 4.940347 5.354503 6.925900 26 C 6.894282 7.004134 6.096582 6.506739 7.981702 27 C 7.443026 7.405098 6.473653 6.740343 8.285850 28 C 7.114969 6.836447 5.822207 5.904437 7.608751 29 C 6.158826 5.728855 4.596252 4.602287 6.490999 30 H 6.200598 5.543949 4.368298 4.139303 6.163258 31 H 7.812642 7.450260 6.467854 6.442220 8.125441 32 H 8.337561 8.360847 7.488762 7.766040 9.228191 33 H 7.453297 7.723225 6.903592 7.403265 8.739680 34 H 5.766665 5.930355 5.015421 5.539348 6.976526 35 O 5.317660 4.405028 3.016174 2.512899 4.971011 21 22 23 24 25 21 H 0.000000 22 H 2.485086 0.000000 23 H 4.293761 2.468324 0.000000 24 C 6.511228 5.368355 3.163250 0.000000 25 C 6.887000 5.264251 2.941652 1.403004 0.000000 26 C 7.810008 6.087255 3.994271 2.426580 1.395244 27 C 8.346720 6.898558 4.965415 2.801814 2.418572 28 C 8.051289 6.987534 5.106010 2.425849 2.793109 29 C 7.158526 6.283575 4.333188 1.402139 2.421350 30 H 7.192296 6.684067 4.905233 2.148833 3.400134 31 H 8.711164 7.830913 6.090502 3.408954 3.879814 32 H 9.191170 7.687580 5.879066 3.888675 3.402893 33 H 8.312264 6.355715 4.370442 3.409914 2.153236 34 H 6.728069 4.898626 2.496843 2.164706 1.086760 35 O 6.365496 6.161354 4.445668 2.771725 4.060040 26 27 28 29 30 26 C 0.000000 27 C 1.396764 0.000000 28 C 2.418473 1.396134 0.000000 29 C 2.793569 2.418500 1.395294 0.000000 30 H 3.879385 3.407840 2.163152 1.086004 0.000000 31 H 3.404014 2.156811 1.086729 2.153064 2.492183 32 H 2.155987 1.086862 2.156560 3.403481 4.307753 33 H 1.086812 2.157666 3.404122 3.880352 4.966109 34 H 2.149316 3.399594 3.879573 3.409728 4.300703 35 O 5.184297 5.341868 4.447493 3.062834 2.589241 31 32 33 34 35 31 H 0.000000 32 H 2.485559 0.000000 33 H 4.302968 2.484810 0.000000 34 H 4.966207 4.294876 2.470523 0.000000 35 O 5.025956 6.391632 6.155116 4.413317 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.012457 0.024124 0.914447 2 6 0 -0.384246 -1.646066 0.276987 3 6 0 -1.704772 -2.115297 0.375703 4 6 0 -2.022447 -3.418220 -0.003723 5 6 0 -1.024395 -4.270221 -0.483061 6 6 0 0.291579 -3.816328 -0.577600 7 6 0 0.611594 -2.511753 -0.197654 8 1 0 1.638650 -2.168063 -0.271969 9 1 0 1.071461 -4.477183 -0.946378 10 1 0 -1.272649 -5.285857 -0.779738 11 1 0 -3.047832 -3.769232 0.075132 12 1 0 -2.485630 -1.459077 0.749985 13 6 0 1.618476 0.494630 0.164763 14 6 0 1.828579 0.627451 -1.216012 15 6 0 3.079404 1.004757 -1.702976 16 6 0 4.129610 1.255124 -0.815356 17 6 0 3.925998 1.129250 0.559320 18 6 0 2.674513 0.751167 1.049549 19 1 0 2.496424 0.656328 2.116528 20 1 0 4.740034 1.327184 1.251549 21 1 0 5.103307 1.551051 -1.197020 22 1 0 3.234593 1.106755 -2.773777 23 1 0 1.017755 0.442538 -1.915249 24 6 0 -1.246583 1.135253 0.182147 25 6 0 -1.760085 0.987211 -1.115090 26 6 0 -2.687679 1.902868 -1.612930 27 6 0 -3.113238 2.969704 -0.818129 28 6 0 -2.614711 3.116575 0.477668 29 6 0 -1.685724 2.203292 0.977409 30 1 0 -1.301577 2.297277 1.988845 31 1 0 -2.952434 3.939883 1.101436 32 1 0 -3.837738 3.680659 -1.206602 33 1 0 -3.083491 1.779443 -2.617550 34 1 0 -1.454702 0.146425 -1.732235 35 8 0 0.056466 0.134203 2.414280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3293129 0.3203208 0.2032873 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5394166037 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.86D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 0.000504 0.000301 -0.003874 Ang= 0.45 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55040625 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0080 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 0.000000648 -0.000042237 -0.000019672 2 6 -0.000030320 0.000009492 0.000001596 3 6 0.000010353 -0.000003662 -0.000011605 4 6 0.000007870 0.000001340 0.000005287 5 6 0.000004753 0.000000151 0.000009321 6 6 -0.000012195 0.000001757 -0.000001997 7 6 0.000004063 0.000003587 -0.000001090 8 1 -0.000008661 -0.000000844 -0.000006973 9 1 -0.000001264 -0.000002654 -0.000000373 10 1 -0.000002257 -0.000000889 0.000001394 11 1 0.000001667 0.000001165 -0.000000384 12 1 0.000001645 -0.000000801 0.000002456 13 6 0.000018254 0.000024907 0.000037146 14 6 -0.000004298 -0.000010746 -0.000000585 15 6 0.000001161 0.000003607 0.000004398 16 6 -0.000011372 0.000000439 -0.000003950 17 6 -0.000001820 -0.000009242 -0.000006286 18 6 0.000013484 -0.000006620 -0.000010102 19 1 -0.000002581 -0.000006501 -0.000001392 20 1 0.000001223 -0.000002607 -0.000001003 21 1 -0.000000504 0.000000991 -0.000000279 22 1 0.000001212 0.000002824 0.000001023 23 1 0.000007132 0.000006255 0.000006340 24 6 -0.000002981 -0.000004081 -0.000011468 25 6 0.000003191 -0.000000941 0.000009321 26 6 -0.000005271 0.000001183 0.000007768 27 6 0.000002544 0.000009121 -0.000003755 28 6 0.000008262 -0.000000987 -0.000007405 29 6 -0.000005622 -0.000001368 0.000004479 30 1 0.000001011 -0.000005597 -0.000002124 31 1 -0.000000621 -0.000000247 -0.000001769 32 1 0.000003745 -0.000000537 -0.000001146 33 1 -0.000000368 -0.000000167 0.000002092 34 1 -0.000003761 0.000004346 -0.000002711 35 8 0.000001675 0.000029564 0.000003447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042237 RMS 0.000009207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039024 RMS 0.000006661 Search for a local minimum. Step number 30 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -7.35D-07 DEPred=-1.99D-07 R= 3.69D+00 Trust test= 3.69D+00 RLast= 3.68D-02 DXMaxT set to 3.81D-01 ITU= 0 1 1 -1 -1 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00025 0.00328 0.00363 0.01304 0.01356 Eigenvalues --- 0.01423 0.01676 0.01725 0.01756 0.01761 Eigenvalues --- 0.01763 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01769 0.01770 0.01796 Eigenvalues --- 0.01814 0.01838 0.01956 0.02089 0.02377 Eigenvalues --- 0.07794 0.08395 0.09141 0.12674 0.14951 Eigenvalues --- 0.15648 0.15860 0.15992 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16020 0.16030 0.16107 0.16418 0.17465 Eigenvalues --- 0.20687 0.21885 0.21987 0.22008 0.22010 Eigenvalues --- 0.22070 0.22136 0.22398 0.23412 0.23592 Eigenvalues --- 0.23723 0.23909 0.24474 0.25723 0.26860 Eigenvalues --- 0.34770 0.34809 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34817 Eigenvalues --- 0.34823 0.34833 0.34850 0.34980 0.35908 Eigenvalues --- 0.38185 0.38287 0.38294 0.38569 0.38685 Eigenvalues --- 0.38864 0.40104 0.41601 0.41751 0.41777 Eigenvalues --- 0.41787 0.41795 0.41804 0.41837 0.41938 Eigenvalues --- 0.42265 0.42571 0.48978 0.68446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.88794183D-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 DidBck=F Rises=F RFO-DIIS coefs: 1.20099 -0.21435 -0.10671 0.00857 0.11149 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00334054 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46045 -0.00000 0.00005 -0.00000 0.00005 3.46050 R2 3.46532 -0.00003 -0.00009 -0.00004 -0.00013 3.46518 R3 3.46189 0.00000 -0.00003 0.00001 -0.00002 3.46187 R4 2.84311 -0.00002 -0.00004 -0.00002 -0.00006 2.84306 R5 2.65485 0.00001 0.00004 0.00001 0.00005 2.65490 R6 2.64993 -0.00000 -0.00005 0.00001 -0.00004 2.64989 R7 2.63377 0.00001 -0.00002 0.00001 -0.00001 2.63376 R8 2.05316 0.00000 0.00001 0.00000 0.00001 2.05317 R9 2.64006 0.00001 0.00003 0.00002 0.00004 2.64011 R10 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R11 2.63665 0.00001 -0.00002 0.00002 0.00000 2.63666 R12 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R13 2.63797 0.00000 0.00003 0.00001 0.00004 2.63801 R14 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R15 2.05145 0.00001 -0.00000 0.00001 0.00001 2.05146 R16 2.65123 -0.00000 -0.00002 0.00000 -0.00001 2.65121 R17 2.64823 0.00002 0.00003 0.00003 0.00006 2.64829 R18 2.63484 0.00000 0.00002 0.00001 0.00002 2.63486 R19 2.05326 0.00001 0.00001 0.00001 0.00002 2.05328 R20 2.64122 0.00001 -0.00001 0.00002 0.00001 2.64123 R21 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R22 2.63685 0.00001 0.00002 0.00002 0.00003 2.63689 R23 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R24 2.63851 0.00001 -0.00001 0.00001 0.00000 2.63852 R25 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R26 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R27 2.65129 0.00001 0.00001 0.00000 0.00001 2.65131 R28 2.64966 0.00000 -0.00001 0.00001 -0.00001 2.64965 R29 2.63663 0.00000 0.00000 0.00001 0.00001 2.63664 R30 2.05368 -0.00000 0.00000 0.00000 0.00000 2.05368 R31 2.63950 0.00001 0.00001 0.00002 0.00002 2.63953 R32 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R33 2.63831 0.00001 0.00001 0.00002 0.00002 2.63833 R34 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 R35 2.63672 0.00001 0.00000 0.00001 0.00001 2.63674 R36 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R37 2.05225 0.00001 0.00001 0.00001 0.00001 2.05226 A1 1.85609 -0.00004 0.00002 -0.00004 -0.00002 1.85607 A2 1.83917 0.00002 -0.00009 -0.00001 -0.00011 1.83906 A3 2.00435 0.00002 -0.00011 0.00006 -0.00005 2.00430 A4 1.85758 0.00001 0.00002 0.00000 0.00002 1.85760 A5 1.94245 0.00002 0.00013 0.00006 0.00020 1.94265 A6 1.95435 -0.00002 0.00003 -0.00008 -0.00005 1.95430 A7 2.07579 0.00000 -0.00043 -0.00005 -0.00048 2.07530 A8 2.12592 -0.00001 0.00045 0.00005 0.00050 2.12642 A9 2.07728 0.00001 0.00002 0.00000 0.00002 2.07730 A10 2.10290 -0.00000 -0.00000 0.00000 -0.00000 2.10290 A11 2.09211 0.00000 -0.00001 0.00001 -0.00000 2.09211 A12 2.08817 -0.00000 0.00002 -0.00001 0.00000 2.08817 A13 2.09519 -0.00000 -0.00001 -0.00000 -0.00001 2.09518 A14 2.09127 -0.00000 0.00001 -0.00001 0.00000 2.09127 A15 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A16 2.09284 0.00000 0.00000 -0.00000 0.00000 2.09284 A17 2.09484 0.00000 0.00000 0.00001 0.00001 2.09486 A18 2.09550 -0.00000 -0.00001 -0.00001 -0.00001 2.09548 A19 2.09647 -0.00000 0.00001 -0.00000 0.00001 2.09648 A20 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A21 2.08997 -0.00000 -0.00001 -0.00000 -0.00002 2.08995 A22 2.10164 -0.00000 -0.00002 -0.00000 -0.00002 2.10161 A23 2.09393 -0.00000 0.00002 0.00001 0.00003 2.09395 A24 2.08762 0.00000 0.00000 -0.00001 -0.00001 2.08762 A25 2.16253 0.00000 0.00002 0.00004 0.00006 2.16259 A26 2.03625 -0.00001 -0.00002 -0.00003 -0.00005 2.03620 A27 2.08426 0.00000 0.00000 -0.00001 -0.00000 2.08426 A28 2.09867 0.00000 -0.00000 0.00000 0.00000 2.09867 A29 2.10076 -0.00000 -0.00004 -0.00001 -0.00004 2.10071 A30 2.08375 0.00000 0.00004 0.00000 0.00004 2.08379 A31 2.09526 0.00000 0.00000 0.00001 0.00001 2.09527 A32 2.09165 -0.00000 -0.00001 -0.00001 -0.00003 2.09162 A33 2.09627 0.00000 0.00001 0.00001 0.00002 2.09629 A34 2.09422 -0.00000 -0.00000 -0.00000 -0.00001 2.09422 A35 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A36 2.09582 0.00000 -0.00000 0.00001 0.00001 2.09582 A37 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A38 2.09647 0.00000 0.00000 0.00001 0.00001 2.09648 A39 2.09102 -0.00000 -0.00000 -0.00000 -0.00001 2.09101 A40 2.09825 -0.00000 -0.00001 0.00000 -0.00000 2.09825 A41 2.07236 0.00001 0.00005 0.00002 0.00007 2.07243 A42 2.11255 -0.00000 -0.00004 -0.00002 -0.00006 2.11249 A43 2.16174 0.00001 -0.00009 0.00002 -0.00007 2.16167 A44 2.03815 -0.00001 0.00009 -0.00002 0.00007 2.03822 A45 2.08308 0.00000 0.00001 0.00000 0.00001 2.08309 A46 2.09901 -0.00000 -0.00001 -0.00000 -0.00001 2.09900 A47 2.09885 0.00000 -0.00002 0.00001 -0.00001 2.09884 A48 2.08509 -0.00000 0.00003 -0.00001 0.00002 2.08512 A49 2.09529 0.00000 -0.00000 0.00000 0.00000 2.09529 A50 2.09142 -0.00000 0.00000 -0.00001 -0.00000 2.09142 A51 2.09645 0.00000 -0.00000 0.00001 0.00000 2.09645 A52 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A53 2.09362 0.00000 0.00000 0.00001 0.00002 2.09364 A54 2.09549 -0.00000 -0.00001 -0.00001 -0.00001 2.09548 A55 2.09590 -0.00000 -0.00000 -0.00000 -0.00001 2.09590 A56 2.09609 0.00000 0.00001 0.00000 0.00001 2.09610 A57 2.09118 0.00000 -0.00001 0.00000 -0.00001 2.09118 A58 2.09898 0.00000 -0.00000 0.00000 0.00000 2.09898 A59 2.07530 -0.00000 0.00004 -0.00001 0.00003 2.07533 A60 2.10881 -0.00000 -0.00004 0.00000 -0.00003 2.10878 D1 -2.83831 -0.00001 -0.00394 -0.00021 -0.00415 -2.84247 D2 0.40266 -0.00000 -0.00443 -0.00021 -0.00464 0.39802 D3 -0.87081 -0.00000 -0.00396 -0.00023 -0.00418 -0.87500 D4 2.37016 -0.00000 -0.00445 -0.00023 -0.00467 2.36548 D5 1.28834 -0.00001 -0.00406 -0.00030 -0.00436 1.28398 D6 -1.75388 -0.00001 -0.00455 -0.00030 -0.00485 -1.75873 D7 1.07226 -0.00000 0.00255 -0.00044 0.00211 1.07437 D8 -2.08759 -0.00000 0.00260 -0.00041 0.00219 -2.08540 D9 -0.88249 -0.00001 0.00264 -0.00041 0.00223 -0.88026 D10 2.24085 -0.00001 0.00269 -0.00038 0.00231 2.24315 D11 -3.01624 0.00000 0.00252 -0.00035 0.00216 -3.01408 D12 0.10709 0.00000 0.00257 -0.00032 0.00224 0.10933 D13 -0.63391 0.00002 0.00118 0.00028 0.00147 -0.63244 D14 2.53022 0.00002 0.00099 0.00013 0.00112 2.53134 D15 1.33254 -0.00001 0.00118 0.00024 0.00141 1.33395 D16 -1.78651 -0.00002 0.00099 0.00008 0.00106 -1.78545 D17 -2.82443 -0.00000 0.00137 0.00027 0.00163 -2.82280 D18 0.33970 -0.00000 0.00118 0.00011 0.00129 0.34099 D19 -3.05488 0.00000 -0.00053 0.00003 -0.00050 -3.05537 D20 0.08713 0.00000 -0.00061 0.00002 -0.00060 0.08653 D21 -0.00985 -0.00000 -0.00003 0.00003 0.00000 -0.00985 D22 3.13215 -0.00000 -0.00011 0.00001 -0.00010 3.13205 D23 3.05230 0.00000 0.00050 -0.00001 0.00048 3.05278 D24 -0.09008 -0.00000 0.00055 -0.00001 0.00054 -0.08954 D25 0.01016 0.00000 0.00003 -0.00001 0.00002 0.01018 D26 -3.13221 0.00000 0.00008 0.00000 0.00008 -3.13213 D27 0.00313 0.00000 0.00002 -0.00005 -0.00002 0.00311 D28 -3.13930 0.00000 -0.00003 0.00002 -0.00002 -3.13932 D29 -3.13887 0.00000 0.00011 -0.00003 0.00008 -3.13879 D30 0.00188 0.00000 0.00005 0.00003 0.00008 0.00196 D31 0.00340 -0.00000 -0.00002 0.00003 0.00001 0.00342 D32 -3.14057 -0.00000 -0.00006 0.00005 -0.00001 -3.14058 D33 -3.13734 0.00000 0.00004 -0.00003 0.00001 -3.13733 D34 0.00187 -0.00000 -0.00000 -0.00001 -0.00002 0.00185 D35 -0.00309 0.00000 0.00002 -0.00001 0.00001 -0.00308 D36 3.13752 -0.00000 -0.00006 -0.00004 -0.00010 3.13742 D37 3.14088 0.00000 0.00006 -0.00002 0.00004 3.14092 D38 -0.00169 -0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D39 -0.00377 -0.00000 -0.00002 -0.00001 -0.00003 -0.00380 D40 3.13860 -0.00000 -0.00007 -0.00001 -0.00009 3.13851 D41 3.13880 0.00000 0.00005 0.00003 0.00008 3.13888 D42 -0.00202 0.00000 0.00000 0.00002 0.00002 -0.00199 D43 3.12858 0.00000 0.00019 -0.00001 0.00018 3.12877 D44 -0.00746 0.00000 0.00037 -0.00002 0.00034 -0.00712 D45 0.00572 -0.00000 0.00014 -0.00004 0.00010 0.00583 D46 -3.13032 -0.00000 0.00031 -0.00005 0.00026 -3.13005 D47 -3.12958 -0.00000 -0.00019 0.00003 -0.00017 -3.12974 D48 0.00499 0.00000 -0.00027 0.00011 -0.00017 0.00482 D49 -0.00538 0.00000 -0.00014 0.00005 -0.00009 -0.00547 D50 3.12918 0.00000 -0.00023 0.00014 -0.00009 3.12909 D51 -0.00229 0.00000 -0.00004 -0.00001 -0.00005 -0.00234 D52 -3.14040 0.00000 0.00002 0.00001 0.00003 -3.14037 D53 3.13380 0.00000 -0.00021 0.00000 -0.00021 3.13359 D54 -0.00430 0.00000 -0.00015 0.00002 -0.00013 -0.00443 D55 -0.00152 0.00000 -0.00007 0.00005 -0.00002 -0.00154 D56 -3.13947 -0.00000 0.00002 -0.00001 0.00001 -3.13946 D57 3.13657 0.00000 -0.00013 0.00002 -0.00010 3.13647 D58 -0.00137 -0.00000 -0.00004 -0.00003 -0.00007 -0.00145 D59 0.00186 -0.00000 0.00007 -0.00003 0.00004 0.00190 D60 -3.13742 -0.00000 0.00012 -0.00008 0.00004 -3.13738 D61 3.13980 -0.00000 -0.00002 0.00003 0.00001 3.13981 D62 0.00052 -0.00000 0.00003 -0.00002 0.00001 0.00053 D63 0.00162 0.00000 0.00004 -0.00002 0.00002 0.00164 D64 -3.13278 -0.00000 0.00012 -0.00011 0.00002 -3.13276 D65 3.14090 0.00000 -0.00001 0.00003 0.00002 3.14092 D66 0.00650 -0.00000 0.00007 -0.00005 0.00002 0.00652 D67 -3.10642 -0.00000 -0.00019 -0.00012 -0.00031 -3.10673 D68 0.05824 -0.00000 -0.00028 -0.00012 -0.00040 0.05784 D69 0.01209 -0.00000 0.00000 0.00004 0.00005 0.01213 D70 -3.10644 -0.00000 -0.00008 0.00004 -0.00004 -3.10648 D71 3.10945 0.00000 0.00020 0.00010 0.00030 3.10975 D72 -0.04696 0.00000 0.00010 0.00010 0.00020 -0.04676 D73 -0.01067 0.00000 0.00002 -0.00005 -0.00003 -0.01070 D74 3.11611 -0.00000 -0.00008 -0.00005 -0.00013 3.11597 D75 -0.00426 0.00000 -0.00003 -0.00001 -0.00004 -0.00430 D76 -3.13785 0.00000 -0.00001 0.00002 0.00002 -3.13783 D77 3.11445 0.00000 0.00006 -0.00001 0.00005 3.11449 D78 -0.01914 0.00000 0.00008 0.00003 0.00010 -0.01904 D79 -0.00510 0.00000 0.00003 -0.00002 0.00002 -0.00508 D80 -3.13893 0.00000 0.00005 0.00003 0.00008 -3.13885 D81 3.12847 0.00000 0.00001 -0.00005 -0.00004 3.12843 D82 -0.00537 0.00000 0.00003 -0.00000 0.00002 -0.00534 D83 0.00651 -0.00000 -0.00001 0.00001 -0.00000 0.00651 D84 -3.13028 -0.00000 0.00000 -0.00002 -0.00001 -3.13030 D85 3.14034 -0.00000 -0.00003 -0.00004 -0.00007 3.14027 D86 0.00354 -0.00000 -0.00001 -0.00007 -0.00008 0.00346 D87 0.00143 -0.00000 -0.00001 0.00002 0.00001 0.00144 D88 -3.12507 0.00000 0.00009 0.00002 0.00011 -3.12495 D89 3.13824 0.00000 -0.00003 0.00005 0.00002 3.13826 D90 0.01174 0.00000 0.00007 0.00005 0.00013 0.01187 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.015997 0.001800 NO RMS Displacement 0.003341 0.001200 NO Predicted change in Energy=-2.185757D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.012067 -0.024463 -0.125384 2 6 0 0.048627 -0.109403 1.703495 3 6 0 1.259948 0.138108 2.370746 4 6 0 1.350629 -0.017731 3.752762 5 6 0 0.233457 -0.426397 4.485403 6 6 0 -0.972062 -0.682263 3.831183 7 6 0 -1.064551 -0.527074 2.446947 8 1 0 -2.005767 -0.731176 1.945995 9 1 0 -1.842263 -1.004064 4.396993 10 1 0 0.304253 -0.546914 5.563193 11 1 0 2.292386 0.178699 4.258090 12 1 0 2.133531 0.453688 1.807075 13 6 0 -1.753046 0.122453 -0.599973 14 6 0 -2.578870 1.191601 -0.221502 15 6 0 -3.908594 1.233815 -0.638804 16 6 0 -4.423688 0.210560 -1.439509 17 6 0 -3.606337 -0.853276 -1.823280 18 6 0 -2.274533 -0.898167 -1.406414 19 1 0 -1.622396 -1.714374 -1.702531 20 1 0 -4.003571 -1.648016 -2.449066 21 1 0 -5.459973 0.246479 -1.765315 22 1 0 -4.542149 2.065711 -0.342723 23 1 0 -2.187481 1.996532 0.394522 24 6 0 0.798456 1.573881 -0.553064 25 6 0 0.649652 2.745551 0.204225 26 6 0 1.249616 3.933878 -0.213679 27 6 0 2.006478 3.960278 -1.387327 28 6 0 2.167882 2.795342 -2.139721 29 6 0 1.567570 1.606017 -1.724992 30 1 0 1.697853 0.689431 -2.292721 31 1 0 2.765025 2.811281 -3.047546 32 1 0 2.475277 4.886199 -1.710080 33 1 0 1.132658 4.836525 0.380217 34 1 0 0.083992 2.729711 1.132034 35 8 0 0.671776 -1.181472 -0.825083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831216 0.000000 3 C 2.795408 1.404914 0.000000 4 C 4.102660 2.429632 1.393728 0.000000 5 C 4.633565 2.806004 2.417462 1.397084 0.000000 6 C 4.129847 2.428380 2.790654 2.417156 1.395258 7 C 2.833481 1.402261 2.419002 2.792433 2.418732 8 H 2.976862 2.160079 3.406018 3.877990 3.399354 9 H 4.984983 3.410399 3.877364 3.403300 2.156416 10 H 5.719986 3.892818 3.402106 2.156988 1.086816 11 H 4.945299 3.412244 2.151661 1.086667 2.158008 12 H 2.909233 2.162088 1.086491 2.149621 3.399745 13 C 1.833697 2.933556 4.231259 5.347781 5.487119 14 C 2.863740 3.507416 4.750381 5.718237 5.716823 15 C 4.149512 4.790637 6.080444 6.965031 6.794880 16 C 4.632287 5.475624 6.843027 7.768819 7.563022 17 C 4.081988 5.133249 6.500263 7.507456 7.397683 18 C 2.762777 3.961156 5.275733 6.366637 6.420754 19 H 2.831017 4.119377 5.322704 6.440319 6.587382 20 H 4.915361 6.002617 7.357001 8.353920 8.217763 21 H 5.718916 6.519507 7.891519 8.769452 8.481709 22 H 5.015670 5.476618 6.689013 7.472520 7.233796 23 H 3.031952 3.338944 4.386794 5.277618 5.335432 24 C 1.831945 2.913374 3.289845 4.623663 5.450365 25 C 2.861492 3.280214 3.444566 4.551836 5.344432 26 C 4.148227 4.633147 4.592083 5.599828 6.490450 27 C 4.631235 5.472537 5.411968 6.532626 7.541582 28 C 4.081224 5.262992 5.313148 6.580474 7.616683 29 C 2.763476 4.123637 4.361704 5.717466 6.669301 30 H 2.837053 4.396342 4.716317 6.096599 7.023709 31 H 4.915206 6.203354 6.226476 7.499868 8.581184 32 H 5.717803 6.518985 6.377659 7.426709 8.463654 33 H 5.014037 5.233392 5.104266 5.914843 6.734943 34 H 3.028490 2.896271 3.103818 4.002627 4.607434 35 O 1.504482 2.816266 3.507216 4.771981 5.381777 6 7 8 9 10 6 C 0.000000 7 C 1.395975 0.000000 8 H 2.150552 1.085586 0.000000 9 H 1.086715 2.152913 2.471557 0.000000 10 H 2.155726 3.403676 4.295843 2.485265 0.000000 11 H 3.402957 3.879095 4.964652 4.302737 2.486459 12 H 3.877125 3.405739 4.307782 4.963835 4.296031 13 C 4.570848 3.190554 2.697128 5.123151 6.531857 14 C 4.745256 3.516764 2.953568 5.166627 6.693096 15 C 5.681141 4.550953 3.763393 5.885328 7.706092 16 C 6.363258 5.189648 4.265542 6.496447 8.483221 17 C 6.240321 4.980153 4.096848 6.467340 8.363406 18 C 5.401432 4.055879 3.367308 5.820447 7.439687 19 H 5.666585 4.351901 3.798078 6.144680 7.606950 20 H 7.040189 5.819390 4.914100 7.207944 9.163301 21 H 7.233581 6.136878 5.163445 7.254359 9.357500 22 H 6.141528 5.157371 4.415205 6.259218 8.074234 23 H 4.523696 3.441221 3.143323 5.014232 6.276385 24 C 5.238944 4.109121 4.407068 6.174323 6.492350 25 C 5.247350 4.321848 4.708783 6.152118 6.299061 26 C 6.527290 5.686334 6.084770 7.429757 7.371802 27 C 7.593268 6.653510 7.015616 8.539078 8.457072 28 C 7.589774 6.521088 6.822663 8.558351 8.601085 29 C 6.523575 5.374311 5.630928 7.477847 7.703813 30 H 6.819985 5.619183 5.805311 7.755813 8.073789 31 H 8.572489 7.483296 7.761759 9.550138 9.564398 32 H 8.578899 7.688614 8.062353 9.520121 9.334483 33 H 6.840762 6.153641 6.580324 7.687466 7.518704 34 H 4.476854 3.695240 4.123999 5.320855 5.515430 35 O 4.963087 3.761549 3.879545 5.798444 6.430226 11 12 13 14 15 11 H 0.000000 12 H 2.471503 0.000000 13 C 6.322141 4.583566 0.000000 14 C 6.694913 5.183278 1.402962 0.000000 15 C 7.971512 6.564922 2.425494 1.394306 0.000000 16 C 8.807344 7.320966 2.800877 2.418540 1.397677 17 C 8.534809 6.916192 2.425533 2.793367 2.418737 18 C 7.355474 5.620058 1.401414 2.421522 2.793694 19 H 7.378228 5.578962 2.146308 3.398967 3.879437 20 H 9.378801 7.758603 3.408602 3.880108 3.404559 21 H 9.817590 8.394415 3.887764 3.402553 2.156533 22 H 8.452168 7.196176 3.409035 2.152493 1.086787 23 H 6.188770 4.800710 2.165624 1.086548 2.147495 24 C 5.227386 2.933856 2.935815 3.415026 4.720098 25 C 5.071600 3.166017 3.646963 3.608235 4.875823 26 C 5.931733 4.120251 4.867460 4.709294 5.837654 27 C 6.800942 4.745157 5.429811 5.481800 6.556063 28 C 6.913343 4.589305 4.988871 5.364998 6.450944 29 C 6.193535 3.758148 3.806984 4.430033 5.595240 30 H 6.597534 4.129615 3.885301 4.778335 5.870609 31 H 7.779859 5.433634 5.799429 6.258362 7.268262 32 H 7.603490 5.668715 6.465627 6.435085 7.432453 33 H 6.170755 4.716665 5.613425 5.236695 6.279502 34 H 4.599662 3.136331 3.629374 3.359863 4.616744 35 O 5.505915 3.426184 2.762365 4.069704 5.181516 16 17 18 19 20 16 C 0.000000 17 C 1.395381 0.000000 18 C 2.418520 1.396243 0.000000 19 H 3.409075 2.166124 1.085892 0.000000 20 H 2.156388 1.086746 2.153827 2.496340 0.000000 21 H 1.086888 2.156105 3.403829 4.309975 2.485505 22 H 2.158369 3.404155 3.880475 4.966193 4.303315 23 H 3.399116 3.879846 3.410313 4.299742 4.966580 24 C 5.469481 5.187171 4.035157 4.241983 6.085632 25 C 5.904813 5.930916 4.941831 5.356197 6.927905 26 C 6.895806 7.006278 6.098434 6.509061 7.984390 27 C 7.443799 7.407026 6.475485 6.743126 8.288603 28 C 7.114787 6.837700 5.823641 5.907188 7.610910 29 C 6.158245 5.729493 4.597194 4.604496 6.492352 30 H 6.199238 5.543892 4.368736 4.141334 6.163954 31 H 7.811986 7.451312 6.469193 6.445159 8.127570 32 H 8.338497 8.363038 7.490781 7.769076 9.231335 33 H 7.455464 7.725755 6.905628 7.405568 8.742709 34 H 5.768721 5.932133 5.016758 5.540434 6.978320 35 O 5.317803 4.405265 3.016446 2.513389 4.971303 21 22 23 24 25 21 H 0.000000 22 H 2.485110 0.000000 23 H 4.293808 2.468355 0.000000 24 C 6.511489 5.367327 3.161071 0.000000 25 C 6.888538 5.264611 2.940504 1.403011 0.000000 26 C 7.811726 6.086973 3.992099 2.426584 1.395249 27 C 8.347638 6.896745 4.961912 2.801821 2.418589 28 C 8.051152 6.984703 5.101928 2.425855 2.793131 29 C 7.157956 6.280975 4.329579 1.402136 2.421362 30 H 7.190885 6.680887 4.901593 2.148855 3.400162 31 H 8.710506 7.827306 6.085964 3.408958 3.879838 32 H 9.192293 7.685641 5.875443 3.888684 3.402917 33 H 8.314722 6.356373 4.369106 3.409919 2.153239 34 H 6.730277 4.900713 2.498212 2.164706 1.086761 35 O 6.365644 6.161321 4.445503 2.771645 4.059739 26 27 28 29 30 26 C 0.000000 27 C 1.396777 0.000000 28 C 2.418494 1.396146 0.000000 29 C 2.793582 2.418512 1.395302 0.000000 30 H 3.879403 3.407848 2.163146 1.086011 0.000000 31 H 3.404041 2.156830 1.086730 2.153069 2.492161 32 H 2.156009 1.086864 2.156564 3.403491 4.307752 33 H 1.086813 2.157680 3.404145 3.880365 4.966129 34 H 2.149334 3.399621 3.879598 3.409734 4.300725 35 O 5.184064 5.341829 4.447657 3.063067 2.589802 31 32 33 34 35 31 H 0.000000 32 H 2.485570 0.000000 33 H 4.302999 2.484841 0.000000 34 H 4.966234 4.294914 2.470545 0.000000 35 O 5.026242 6.391594 6.154791 4.412840 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.012524 0.024294 0.914597 2 6 0 -0.387898 -1.645001 0.277047 3 6 0 -1.708660 -2.112640 0.380420 4 6 0 -2.029546 -3.414655 0.000595 5 6 0 -1.034500 -4.267333 -0.483831 6 6 0 0.281674 -3.815017 -0.583029 7 6 0 0.604917 -2.511340 -0.202654 8 1 0 1.632136 -2.168921 -0.280548 9 1 0 1.059244 -4.476426 -0.955687 10 1 0 -1.285233 -5.282273 -0.780814 11 1 0 -3.055066 -3.764437 0.083096 12 1 0 -2.487147 -1.455908 0.758735 13 6 0 1.619675 0.491091 0.165193 14 6 0 1.829749 0.625820 -1.215394 15 6 0 3.081672 0.999864 -1.702088 16 6 0 4.133010 1.245097 -0.814366 17 6 0 3.929430 1.117385 0.560164 18 6 0 2.676859 0.742547 1.050119 19 1 0 2.498864 0.646384 2.116999 20 1 0 4.744336 1.311364 1.252491 21 1 0 5.107556 1.538491 -1.195819 22 1 0 3.236797 1.103389 -2.772753 23 1 0 1.017996 0.445077 -1.914661 24 6 0 -1.243894 1.138159 0.181971 25 6 0 -1.758640 0.990089 -1.114776 26 6 0 -2.684292 1.907561 -1.612907 27 6 0 -3.106692 2.976232 -0.818863 28 6 0 -2.606936 3.123142 0.476469 29 6 0 -1.679869 2.208047 0.976483 30 1 0 -1.294910 2.302036 1.987618 31 1 0 -2.942194 3.947895 1.099660 32 1 0 -3.829742 3.688567 -1.207517 33 1 0 -3.081105 1.784106 -2.617129 34 1 0 -1.455699 0.147964 -1.731301 35 8 0 0.056246 0.134251 2.414418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3293577 0.3202725 0.2033036 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5459724417 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.86D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000076 -0.000056 0.001157 Ang= -0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1111.55040613 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0080 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 0.000004443 -0.000011717 0.000001581 2 6 -0.000012007 0.000008945 0.000000293 3 6 0.000000912 -0.000003963 -0.000000586 4 6 0.000000980 0.000001611 0.000000106 5 6 -0.000000872 -0.000000448 0.000000884 6 6 0.000000024 -0.000000624 -0.000000255 7 6 0.000002123 -0.000000816 -0.000000525 8 1 -0.000001892 0.000001096 -0.000001799 9 1 -0.000000473 0.000000288 0.000000088 10 1 -0.000000440 -0.000000185 0.000000128 11 1 -0.000000084 -0.000000129 0.000000151 12 1 0.000000655 0.000002807 -0.000000066 13 6 -0.000000529 -0.000002805 0.000001547 14 6 -0.000001205 -0.000001295 -0.000001585 15 6 0.000003037 0.000001228 0.000000974 16 6 -0.000001357 -0.000002041 -0.000000429 17 6 -0.000001900 -0.000000871 -0.000000566 18 6 0.000003219 0.000000852 0.000001009 19 1 0.000001233 0.000000837 -0.000001371 20 1 0.000000778 -0.000000039 -0.000000739 21 1 0.000000266 0.000000956 -0.000001009 22 1 0.000000247 0.000000169 -0.000000203 23 1 0.000002083 0.000001508 0.000002202 24 6 -0.000000803 0.000002742 0.000005959 25 6 0.000000726 -0.000004145 0.000000033 26 6 0.000002056 0.000001956 -0.000001723 27 6 -0.000000234 0.000001767 0.000002874 28 6 -0.000001194 -0.000002791 -0.000001082 29 6 0.000001691 0.000001806 -0.000003007 30 1 0.000000679 -0.000001007 0.000000027 31 1 0.000000661 0.000000456 0.000000260 32 1 0.000000692 -0.000000370 -0.000000467 33 1 -0.000000540 -0.000000168 0.000000421 34 1 -0.000000197 0.000001083 0.000000256 35 8 -0.000002776 0.000003305 -0.000003383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012007 RMS 0.000002474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008357 RMS 0.000001592 Search for a local minimum. Step number 31 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= 1.18D-07 DEPred=-2.19D-08 R=-5.39D+00 Trust test=-5.39D+00 RLast= 1.28D-02 DXMaxT set to 1.91D-01 ITU= -1 0 1 1 -1 -1 1 1 1 1 1 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00028 0.00245 0.00364 0.01319 0.01383 Eigenvalues --- 0.01417 0.01688 0.01729 0.01755 0.01758 Eigenvalues --- 0.01761 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01769 0.01772 0.01789 Eigenvalues --- 0.01822 0.01841 0.01972 0.02086 0.02351 Eigenvalues --- 0.07332 0.08511 0.09056 0.13289 0.13942 Eigenvalues --- 0.15555 0.15877 0.15930 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16018 0.16027 0.16100 0.16221 0.17247 Eigenvalues --- 0.20148 0.21866 0.21967 0.22005 0.22010 Eigenvalues --- 0.22062 0.22093 0.22335 0.23378 0.23547 Eigenvalues --- 0.23731 0.23771 0.24520 0.25895 0.26015 Eigenvalues --- 0.34780 0.34810 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34823 0.34829 0.34853 0.34949 0.35743 Eigenvalues --- 0.38218 0.38265 0.38322 0.38544 0.38618 Eigenvalues --- 0.39232 0.39885 0.41492 0.41744 0.41775 Eigenvalues --- 0.41788 0.41797 0.41806 0.41823 0.41949 Eigenvalues --- 0.42122 0.42591 0.47867 0.68282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.68210938D-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 DidBck=F Rises=F RFO-DIIS coefs: 1.33035 0.32267 -0.50712 -0.14960 0.00371 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00250390 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46050 -0.00000 0.00002 -0.00005 -0.00003 3.46047 R2 3.46518 -0.00001 -0.00013 0.00013 -0.00000 3.46518 R3 3.46187 0.00000 -0.00001 0.00005 0.00004 3.46191 R4 2.84306 -0.00000 -0.00002 0.00003 0.00001 2.84307 R5 2.65490 0.00000 -0.00001 -0.00001 -0.00002 2.65488 R6 2.64989 -0.00000 0.00001 0.00002 0.00003 2.64992 R7 2.63376 -0.00000 0.00003 -0.00001 0.00002 2.63378 R8 2.05317 0.00000 -0.00001 0.00001 -0.00001 2.05316 R9 2.64011 0.00000 -0.00003 0.00001 -0.00002 2.64009 R10 2.05350 0.00000 0.00000 -0.00000 0.00000 2.05350 R11 2.63666 0.00000 0.00003 -0.00001 0.00002 2.63667 R12 2.05378 0.00000 -0.00000 0.00000 0.00000 2.05378 R13 2.63801 0.00000 -0.00004 0.00002 -0.00002 2.63799 R14 2.05359 0.00000 0.00000 -0.00000 -0.00000 2.05359 R15 2.05146 0.00000 0.00003 -0.00002 0.00001 2.05147 R16 2.65121 -0.00000 -0.00001 0.00002 0.00001 2.65122 R17 2.64829 -0.00000 -0.00001 -0.00001 -0.00002 2.64827 R18 2.63486 -0.00000 -0.00003 0.00001 -0.00002 2.63484 R19 2.05328 0.00000 0.00004 -0.00003 0.00001 2.05329 R20 2.64123 0.00000 0.00001 0.00000 0.00002 2.64124 R21 2.05373 0.00000 0.00000 -0.00000 0.00000 2.05373 R22 2.63689 0.00000 -0.00000 -0.00001 -0.00001 2.63688 R23 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R24 2.63852 0.00000 0.00002 -0.00001 0.00001 2.63853 R25 2.05365 0.00000 0.00000 -0.00000 0.00000 2.05365 R26 2.05204 0.00000 -0.00000 0.00000 0.00000 2.05204 R27 2.65131 -0.00000 0.00004 -0.00005 -0.00001 2.65130 R28 2.64965 0.00000 -0.00006 0.00007 0.00001 2.64966 R29 2.63664 0.00000 -0.00003 0.00003 -0.00000 2.63664 R30 2.05368 0.00000 -0.00000 0.00000 -0.00000 2.05368 R31 2.63953 -0.00000 0.00003 -0.00003 0.00000 2.63953 R32 2.05378 0.00000 -0.00000 0.00000 0.00000 2.05378 R33 2.63833 0.00000 -0.00002 0.00002 0.00000 2.63833 R34 2.05388 0.00000 0.00000 -0.00000 0.00000 2.05388 R35 2.63674 -0.00000 0.00001 -0.00001 -0.00000 2.63674 R36 2.05362 0.00000 -0.00000 0.00000 0.00000 2.05362 R37 2.05226 0.00000 0.00002 -0.00002 -0.00000 2.05226 A1 1.85607 -0.00001 -0.00034 0.00025 -0.00009 1.85598 A2 1.83906 -0.00000 0.00013 -0.00003 0.00009 1.83915 A3 2.00430 0.00001 0.00025 -0.00010 0.00015 2.00445 A4 1.85760 0.00000 0.00013 -0.00015 -0.00002 1.85757 A5 1.94265 -0.00000 0.00006 -0.00009 -0.00003 1.94262 A6 1.95430 -0.00000 -0.00023 0.00013 -0.00010 1.95420 A7 2.07530 -0.00000 0.00021 0.00005 0.00026 2.07556 A8 2.12642 0.00000 -0.00023 -0.00004 -0.00027 2.12615 A9 2.07730 0.00000 -0.00000 -0.00001 -0.00001 2.07729 A10 2.10290 -0.00000 -0.00000 0.00000 -0.00000 2.10290 A11 2.09211 0.00000 0.00003 -0.00002 0.00001 2.09212 A12 2.08817 -0.00000 -0.00003 0.00001 -0.00001 2.08816 A13 2.09518 -0.00000 -0.00000 0.00001 0.00000 2.09518 A14 2.09127 0.00000 -0.00001 0.00001 -0.00001 2.09127 A15 2.09673 0.00000 0.00002 -0.00002 0.00000 2.09674 A16 2.09284 0.00000 -0.00000 0.00000 0.00000 2.09284 A17 2.09486 -0.00000 0.00002 -0.00001 0.00000 2.09486 A18 2.09548 -0.00000 -0.00002 0.00001 -0.00000 2.09548 A19 2.09648 0.00000 0.00000 -0.00001 -0.00001 2.09647 A20 2.09675 -0.00000 -0.00001 0.00000 -0.00000 2.09675 A21 2.08995 -0.00000 0.00000 0.00001 0.00001 2.08996 A22 2.10161 -0.00000 0.00000 0.00001 0.00001 2.10162 A23 2.09395 -0.00000 -0.00002 0.00000 -0.00002 2.09394 A24 2.08762 0.00000 0.00002 -0.00001 0.00001 2.08763 A25 2.16259 -0.00000 0.00006 -0.00008 -0.00002 2.16257 A26 2.03620 0.00000 -0.00008 0.00009 0.00001 2.03621 A27 2.08426 0.00000 0.00001 -0.00001 0.00001 2.08426 A28 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09867 A29 2.10071 -0.00000 -0.00001 0.00002 0.00001 2.10072 A30 2.08379 0.00000 0.00001 -0.00001 -0.00001 2.08378 A31 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A32 2.09162 -0.00000 -0.00001 0.00002 0.00001 2.09163 A33 2.09629 0.00000 0.00001 -0.00001 -0.00001 2.09628 A34 2.09422 -0.00000 -0.00001 0.00001 0.00000 2.09422 A35 2.09314 -0.00000 -0.00001 -0.00000 -0.00001 2.09313 A36 2.09582 0.00000 0.00001 -0.00001 0.00001 2.09583 A37 2.09569 -0.00000 0.00001 -0.00001 -0.00000 2.09569 A38 2.09648 0.00000 0.00002 -0.00001 0.00001 2.09649 A39 2.09101 -0.00000 -0.00002 0.00002 -0.00000 2.09101 A40 2.09825 -0.00000 -0.00002 0.00002 -0.00000 2.09825 A41 2.07243 -0.00000 0.00001 -0.00004 -0.00002 2.07240 A42 2.11249 0.00000 0.00001 0.00002 0.00003 2.11252 A43 2.16167 0.00000 -0.00000 0.00009 0.00009 2.16175 A44 2.03822 -0.00000 0.00001 -0.00009 -0.00008 2.03814 A45 2.08309 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A46 2.09900 -0.00000 -0.00000 0.00001 0.00000 2.09901 A47 2.09884 0.00000 0.00005 -0.00002 0.00003 2.09888 A48 2.08512 -0.00000 -0.00005 0.00001 -0.00004 2.08508 A49 2.09529 0.00000 -0.00000 0.00000 0.00000 2.09529 A50 2.09142 -0.00000 0.00000 -0.00001 -0.00001 2.09141 A51 2.09645 0.00000 0.00000 0.00001 0.00001 2.09646 A52 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A53 2.09364 0.00000 0.00002 -0.00001 0.00001 2.09365 A54 2.09548 -0.00000 -0.00002 0.00001 -0.00001 2.09547 A55 2.09590 0.00000 -0.00000 0.00000 -0.00000 2.09590 A56 2.09610 -0.00000 0.00001 -0.00002 -0.00001 2.09609 A57 2.09118 0.00000 -0.00001 0.00002 0.00001 2.09119 A58 2.09898 0.00000 0.00001 -0.00001 0.00000 2.09898 A59 2.07533 -0.00000 -0.00004 0.00000 -0.00004 2.07529 A60 2.10878 -0.00000 0.00002 0.00001 0.00003 2.10881 D1 -2.84247 -0.00000 0.00234 -0.00002 0.00232 -2.84014 D2 0.39802 -0.00000 0.00269 -0.00008 0.00261 0.40063 D3 -0.87500 0.00000 0.00239 -0.00010 0.00230 -0.87270 D4 2.36548 0.00000 0.00275 -0.00016 0.00259 2.36807 D5 1.28398 0.00000 0.00235 -0.00003 0.00233 1.28630 D6 -1.75873 0.00000 0.00271 -0.00009 0.00262 -1.75611 D7 1.07437 -0.00000 -0.00255 -0.00010 -0.00266 1.07171 D8 -2.08540 -0.00000 -0.00271 -0.00010 -0.00281 -2.08821 D9 -0.88026 -0.00000 -0.00260 -0.00011 -0.00271 -0.88297 D10 2.24315 -0.00000 -0.00276 -0.00010 -0.00286 2.24029 D11 -3.01408 0.00000 -0.00244 -0.00012 -0.00255 -3.01663 D12 0.10933 0.00000 -0.00260 -0.00011 -0.00270 0.10663 D13 -0.63244 0.00001 -0.00078 -0.00012 -0.00090 -0.63335 D14 2.53134 0.00001 -0.00078 0.00001 -0.00078 2.53056 D15 1.33395 -0.00000 -0.00106 0.00008 -0.00098 1.33298 D16 -1.78545 -0.00000 -0.00106 0.00021 -0.00085 -1.78630 D17 -2.82280 -0.00000 -0.00104 -0.00005 -0.00109 -2.82389 D18 0.34099 -0.00000 -0.00104 0.00008 -0.00096 0.34003 D19 -3.05537 0.00000 0.00016 0.00009 0.00025 -3.05513 D20 0.08653 0.00000 0.00025 0.00007 0.00032 0.08685 D21 -0.00985 -0.00000 -0.00020 0.00015 -0.00005 -0.00990 D22 3.13205 0.00000 -0.00011 0.00013 0.00002 3.13207 D23 3.05278 -0.00000 -0.00019 -0.00006 -0.00025 3.05253 D24 -0.08954 -0.00000 -0.00013 -0.00014 -0.00027 -0.08981 D25 0.01018 -0.00000 0.00016 -0.00013 0.00003 0.01022 D26 -3.13213 -0.00000 0.00021 -0.00020 0.00001 -3.13212 D27 0.00311 0.00000 0.00011 -0.00008 0.00004 0.00315 D28 -3.13932 0.00000 0.00005 -0.00002 0.00003 -3.13929 D29 -3.13879 -0.00000 0.00002 -0.00006 -0.00004 -3.13882 D30 0.00196 -0.00000 -0.00004 0.00000 -0.00004 0.00192 D31 0.00342 -0.00000 0.00002 -0.00002 -0.00000 0.00342 D32 -3.14058 -0.00000 -0.00002 0.00003 0.00001 -3.14057 D33 -3.13733 -0.00000 0.00008 -0.00008 0.00000 -3.13733 D34 0.00185 -0.00000 0.00004 -0.00003 0.00001 0.00187 D35 -0.00308 0.00000 -0.00006 0.00004 -0.00002 -0.00310 D36 3.13742 0.00000 -0.00010 0.00010 -0.00000 3.13742 D37 3.14092 -0.00000 -0.00002 -0.00001 -0.00003 3.14089 D38 -0.00176 0.00000 -0.00006 0.00005 -0.00001 -0.00177 D39 -0.00380 0.00000 -0.00003 0.00003 0.00000 -0.00380 D40 3.13851 0.00000 -0.00009 0.00011 0.00003 3.13854 D41 3.13888 -0.00000 0.00001 -0.00003 -0.00001 3.13886 D42 -0.00199 0.00000 -0.00004 0.00005 0.00001 -0.00198 D43 3.12877 0.00000 -0.00012 -0.00011 -0.00022 3.12854 D44 -0.00712 -0.00000 -0.00016 -0.00025 -0.00041 -0.00753 D45 0.00583 0.00000 0.00005 -0.00012 -0.00007 0.00575 D46 -3.13005 -0.00000 0.00000 -0.00026 -0.00026 -3.13031 D47 -3.12974 -0.00000 0.00007 0.00015 0.00021 -3.12953 D48 0.00482 -0.00000 0.00031 0.00001 0.00033 0.00515 D49 -0.00547 -0.00000 -0.00008 0.00015 0.00007 -0.00540 D50 3.12909 -0.00000 0.00016 0.00002 0.00019 3.12928 D51 -0.00234 -0.00000 0.00002 0.00000 0.00002 -0.00232 D52 -3.14037 -0.00000 -0.00006 0.00001 -0.00004 -3.14041 D53 3.13359 0.00000 0.00006 0.00015 0.00020 3.13380 D54 -0.00443 0.00000 -0.00002 0.00016 0.00014 -0.00429 D55 -0.00154 -0.00000 -0.00004 0.00008 0.00004 -0.00151 D56 -3.13946 0.00000 -0.00004 0.00004 -0.00000 -3.13946 D57 3.13647 -0.00000 0.00003 0.00007 0.00010 3.13657 D58 -0.00145 0.00000 0.00004 0.00002 0.00006 -0.00138 D59 0.00190 0.00000 0.00000 -0.00004 -0.00004 0.00186 D60 -3.13738 0.00000 0.00001 -0.00007 -0.00007 -3.13745 D61 3.13981 -0.00000 0.00000 -0.00000 0.00000 3.13981 D62 0.00053 -0.00000 0.00000 -0.00003 -0.00003 0.00051 D63 0.00164 0.00000 0.00006 -0.00007 -0.00002 0.00162 D64 -3.13276 0.00000 -0.00019 0.00006 -0.00013 -3.13289 D65 3.14092 -0.00000 0.00005 -0.00004 0.00001 3.14093 D66 0.00652 0.00000 -0.00020 0.00009 -0.00011 0.00642 D67 -3.10673 0.00000 -0.00011 0.00019 0.00008 -3.10665 D68 0.05784 0.00000 -0.00017 0.00024 0.00007 0.05791 D69 0.01213 0.00000 -0.00010 0.00005 -0.00005 0.01208 D70 -3.10648 -0.00000 -0.00017 0.00010 -0.00006 -3.10654 D71 3.10975 -0.00000 0.00010 -0.00019 -0.00010 3.10965 D72 -0.04676 -0.00000 0.00010 -0.00014 -0.00004 -0.04681 D73 -0.01070 -0.00000 0.00010 -0.00007 0.00002 -0.01068 D74 3.11597 -0.00000 0.00009 -0.00002 0.00008 3.11605 D75 -0.00430 0.00000 0.00003 0.00001 0.00004 -0.00426 D76 -3.13783 -0.00000 0.00000 -0.00000 0.00000 -3.13783 D77 3.11449 0.00000 0.00009 -0.00004 0.00005 3.11455 D78 -0.01904 0.00000 0.00007 -0.00005 0.00001 -0.01902 D79 -0.00508 0.00000 0.00005 -0.00005 0.00000 -0.00508 D80 -3.13885 -0.00000 0.00006 -0.00008 -0.00002 -3.13887 D81 3.12843 0.00000 0.00008 -0.00004 0.00004 3.12847 D82 -0.00534 0.00000 0.00008 -0.00007 0.00002 -0.00533 D83 0.00651 -0.00000 -0.00006 0.00003 -0.00003 0.00648 D84 -3.13030 0.00000 -0.00005 0.00002 -0.00003 -3.13033 D85 3.14027 -0.00000 -0.00007 0.00006 -0.00001 3.14027 D86 0.00346 0.00000 -0.00005 0.00005 -0.00001 0.00346 D87 0.00144 0.00000 -0.00001 0.00003 0.00002 0.00145 D88 -3.12495 0.00000 -0.00001 -0.00003 -0.00004 -3.12499 D89 3.13826 0.00000 -0.00003 0.00004 0.00002 3.13828 D90 0.01187 -0.00000 -0.00002 -0.00001 -0.00003 0.01183 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.009954 0.001800 NO RMS Displacement 0.002504 0.001200 NO Predicted change in Energy=-1.737889D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.011856 -0.024689 -0.125026 2 6 0 0.048483 -0.109235 1.703856 3 6 0 1.259079 0.140836 2.371447 4 6 0 1.349735 -0.014944 3.753482 5 6 0 0.233281 -0.426148 4.485781 6 6 0 -0.971506 -0.684608 3.831213 7 6 0 -1.063970 -0.529460 2.446983 8 1 0 -2.004605 -0.735560 1.945751 9 1 0 -1.841143 -1.008387 4.396763 10 1 0 0.304054 -0.546611 5.563579 11 1 0 2.290924 0.183509 4.259075 12 1 0 2.132111 0.458434 1.808061 13 6 0 -1.753287 0.122564 -0.599401 14 6 0 -2.579592 1.190472 -0.218471 15 6 0 -3.909224 1.233238 -0.635979 16 6 0 -4.423762 0.211769 -1.439332 17 6 0 -3.605954 -0.850843 -1.825491 18 6 0 -2.274226 -0.896281 -1.408418 19 1 0 -1.621744 -1.711590 -1.706249 20 1 0 -4.002767 -1.644216 -2.453278 21 1 0 -5.459984 0.248126 -1.765288 22 1 0 -4.543170 2.064142 -0.337953 23 1 0 -2.188695 1.993933 0.399790 24 6 0 0.798575 1.573367 -0.553261 25 6 0 0.649328 2.745615 0.203034 26 6 0 1.249567 3.933613 -0.215410 27 6 0 2.007111 3.959119 -1.388638 28 6 0 2.168916 2.793616 -2.140068 29 6 0 1.568359 1.604612 -1.724779 30 1 0 1.698895 0.687587 -2.291742 31 1 0 2.766564 2.808874 -3.047574 32 1 0 2.476107 4.884788 -1.711828 33 1 0 1.132254 4.836709 0.377732 34 1 0 0.083098 2.730536 1.130507 35 8 0 0.671181 -1.181936 -0.824703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831201 0.000000 3 C 2.795593 1.404904 0.000000 4 C 4.102784 2.429632 1.393738 0.000000 5 C 4.633545 2.806010 2.417466 1.397075 0.000000 6 C 4.129687 2.428391 2.790661 2.417157 1.395268 7 C 2.833270 1.402276 2.419000 2.792425 2.418726 8 H 2.976502 2.160085 3.406013 3.877985 3.399356 9 H 4.984761 3.410412 3.877370 3.403298 2.156423 10 H 5.719965 3.892824 3.402112 2.156982 1.086816 11 H 4.945487 3.412241 2.151666 1.086668 2.158002 12 H 2.909590 2.162085 1.086488 2.149619 3.399739 13 C 1.833697 2.933444 4.230912 5.347451 5.486949 14 C 2.863730 3.505903 4.748137 5.715684 5.714516 15 C 4.149497 4.789625 6.078595 6.962900 6.793110 16 C 4.632280 5.475733 6.842642 7.768525 7.563197 17 C 4.081992 5.134314 6.501251 7.508829 7.399476 18 C 2.762777 3.962407 5.277048 6.368285 6.422632 19 H 2.830998 4.121409 5.325244 6.443365 6.590502 20 H 4.915366 6.004212 7.358764 8.356295 8.220604 21 H 5.718909 6.519654 7.891128 8.769168 8.481968 22 H 5.015657 5.475018 6.686258 7.469187 7.230798 23 H 3.031945 3.335996 4.382755 5.272885 5.330861 24 C 1.831965 2.913479 3.289091 4.623261 5.450648 25 C 2.861570 3.280800 3.443644 4.551586 5.345568 26 C 4.148283 4.633659 4.590977 5.599396 6.491652 27 C 4.631251 5.472772 5.410828 6.531976 7.542269 28 C 4.081195 5.262939 5.312138 6.579741 7.616787 29 C 2.763428 4.123449 4.360890 5.716826 6.669144 30 H 2.836918 4.395860 4.715687 6.095916 7.023051 31 H 4.915159 6.203177 6.225489 7.499047 8.581044 32 H 5.717818 6.519242 6.376470 7.426015 8.464435 33 H 5.014106 5.234074 5.103156 5.914518 6.736608 34 H 3.028647 2.897279 3.103128 4.002752 4.609238 35 O 1.504486 2.816389 3.508663 4.773057 5.381841 6 7 8 9 10 6 C 0.000000 7 C 1.395964 0.000000 8 H 2.150548 1.085589 0.000000 9 H 1.086714 2.152908 2.471562 0.000000 10 H 2.155734 3.403668 4.295846 2.485270 0.000000 11 H 3.402961 3.879088 4.964648 4.302738 2.486455 12 H 3.877129 3.405744 4.307783 4.963838 4.296024 13 C 4.570891 3.190728 2.697654 5.123322 6.531674 14 C 4.743606 3.515667 2.953653 5.165334 6.690663 15 C 5.680152 4.550519 3.764183 5.884755 7.704161 16 C 6.363977 5.190478 4.267147 6.497593 8.483404 17 C 6.242295 4.981867 4.098765 6.469608 8.365350 18 C 5.403297 4.057511 3.368824 5.822393 7.441676 19 H 5.669302 4.354064 3.799515 6.147307 7.610274 20 H 7.043027 5.821664 4.916275 7.211101 9.166431 21 H 7.234449 6.137818 5.165181 7.255737 9.357780 22 H 6.139573 5.156304 4.415648 6.257709 8.070917 23 H 4.520043 3.438534 3.142295 5.011039 6.271593 24 C 5.239776 4.110039 4.408404 6.175460 6.492657 25 C 5.249497 4.323981 4.711582 6.154863 6.300271 26 C 6.529646 5.688568 6.087809 7.432899 7.373135 27 C 7.594945 6.655138 7.017978 8.541430 8.457855 28 C 7.590553 6.521919 6.824022 8.559554 8.601221 29 C 6.523840 5.374664 5.631631 7.478352 7.703661 30 H 6.819424 5.618731 5.804964 7.755276 8.073097 31 H 8.572939 7.483823 7.762754 9.550947 9.564266 32 H 8.580764 7.690379 8.064923 9.522765 9.335387 33 H 6.843777 6.156376 6.583977 7.691479 7.520576 34 H 4.479867 3.698168 4.127584 5.324536 5.517304 35 O 4.962188 3.760372 3.877434 5.797034 6.430285 11 12 13 14 15 11 H 0.000000 12 H 2.471493 0.000000 13 C 6.321720 4.583121 0.000000 14 C 6.692109 5.181009 1.402967 0.000000 15 C 7.969023 6.562879 2.425490 1.394297 0.000000 16 C 8.806796 7.320237 2.800872 2.418538 1.397685 17 C 8.536100 6.916813 2.425530 2.793368 2.418741 18 C 7.357107 5.621102 1.401403 2.421521 2.793696 19 H 7.381427 5.581290 2.146284 3.398959 3.879441 20 H 9.381195 7.759953 3.408597 3.880110 3.404566 21 H 9.817012 8.393626 3.887759 3.402547 2.156535 22 H 8.448331 7.193264 3.409036 2.152490 1.086787 23 H 6.183745 4.796910 2.165637 1.086552 2.147485 24 C 5.226604 2.932104 2.935806 3.416241 4.720795 25 C 5.070572 3.163219 3.646486 3.608609 4.875616 26 C 5.930322 4.117060 4.867101 4.710338 5.837981 27 C 6.799444 4.742289 5.429791 5.483843 6.557434 28 C 6.912060 4.587173 4.989174 5.367582 6.452973 29 C 6.192588 3.756661 3.807397 4.432377 5.597082 30 H 6.596802 4.128991 3.885979 4.780879 5.872844 31 H 7.778553 5.431785 5.799902 6.261344 7.270802 32 H 7.601842 5.665736 6.465605 6.437249 7.433958 33 H 6.169248 4.713263 5.612869 5.237203 6.279261 34 H 4.598889 3.133685 3.628555 3.358788 4.615302 35 O 5.507522 3.428786 2.762341 4.069811 5.181583 16 17 18 19 20 16 C 0.000000 17 C 1.395376 0.000000 18 C 2.418520 1.396250 0.000000 19 H 3.409085 2.166147 1.085893 0.000000 20 H 2.156387 1.086746 2.153832 2.496370 0.000000 21 H 1.086888 2.156104 3.403833 4.309996 2.485512 22 H 2.158374 3.404156 3.880478 4.966197 4.303319 23 H 3.399117 3.879852 3.410318 4.299736 4.966586 24 C 5.469175 5.186062 4.033926 4.240079 6.084060 25 C 5.903727 5.929322 4.940380 5.354420 6.925937 26 C 6.894691 7.004246 6.096577 6.506562 7.981681 27 C 7.443206 7.404935 6.473418 6.739911 8.285496 28 C 7.114800 6.835947 5.821698 5.903744 7.608031 29 C 6.158490 5.728256 4.595650 4.601554 6.490226 30 H 6.199995 5.543067 4.367447 4.138297 6.162171 31 H 7.812310 7.449564 6.467191 6.441350 8.124471 32 H 8.337839 8.360733 7.488557 7.765605 9.227863 33 H 7.453932 7.723539 6.903739 7.403223 8.739877 34 H 5.767153 5.930709 5.015667 5.539508 6.976838 35 O 5.317766 4.405121 3.016247 2.512999 4.971092 21 22 23 24 25 21 H 0.000000 22 H 2.485105 0.000000 23 H 4.293802 2.468349 0.000000 24 C 6.511132 5.368562 3.163695 0.000000 25 C 6.887340 5.264894 2.942468 1.403005 0.000000 26 C 7.810443 6.088164 3.995307 2.426582 1.395249 27 C 8.346906 6.899351 4.966409 2.801825 2.418591 28 C 8.051094 6.987979 5.106775 2.425861 2.793131 29 C 7.158163 6.283728 4.333684 1.402140 2.421357 30 H 7.191651 6.683979 4.905532 2.148836 3.400144 31 H 8.710785 7.831275 6.091226 3.408967 3.879838 32 H 9.191466 7.688552 5.880166 3.888689 3.402922 33 H 8.312956 6.356868 4.371564 3.409912 2.153233 34 H 6.728578 4.899267 2.497514 2.164722 1.086761 35 O 6.365609 6.161445 4.445719 2.771570 4.059849 26 27 28 29 30 26 C 0.000000 27 C 1.396777 0.000000 28 C 2.418492 1.396146 0.000000 29 C 2.793576 2.418511 1.395301 0.000000 30 H 3.879398 3.407860 2.163165 1.086011 0.000000 31 H 3.404037 2.156827 1.086730 2.153074 2.492198 32 H 2.156016 1.086864 2.156561 3.403488 4.307767 33 H 1.086814 2.157685 3.404147 3.880361 4.966124 34 H 2.149310 3.399607 3.879597 3.409745 4.300724 35 O 5.184072 5.341645 4.447292 3.062664 2.589115 31 32 33 34 35 31 H 0.000000 32 H 2.485559 0.000000 33 H 4.303000 2.484857 0.000000 34 H 4.966234 4.294899 2.470499 0.000000 35 O 5.025768 6.391391 6.154878 4.413176 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.012454 0.024298 0.914539 2 6 0 -0.386959 -1.645325 0.277259 3 6 0 -1.707923 -2.112936 0.378000 4 6 0 -2.027882 -3.415296 -0.001462 5 6 0 -1.031693 -4.268349 -0.482843 6 6 0 0.284703 -3.816071 -0.579371 7 6 0 0.607005 -2.512060 -0.199382 8 1 0 1.634386 -2.169652 -0.275203 9 1 0 1.063155 -4.477774 -0.949656 10 1 0 -1.281703 -5.283549 -0.779548 11 1 0 -3.053581 -3.765040 0.078960 12 1 0 -2.487325 -1.455912 0.753909 13 6 0 1.619321 0.491806 0.164968 14 6 0 1.830028 0.623376 -1.215832 15 6 0 3.081561 0.998477 -1.702689 16 6 0 4.131888 1.247908 -0.814927 17 6 0 3.927685 1.123287 0.559789 18 6 0 2.675486 0.747395 1.049909 19 1 0 2.497006 0.653468 2.116909 20 1 0 4.741808 1.320468 1.252133 21 1 0 5.106133 1.542119 -1.196522 22 1 0 3.237199 1.099500 -2.773519 23 1 0 1.019105 0.439173 -1.915165 24 6 0 -1.244564 1.137436 0.181786 25 6 0 -1.758534 0.989673 -1.115297 26 6 0 -2.684651 1.906690 -1.613401 27 6 0 -3.108260 2.974626 -0.819011 28 6 0 -2.609241 3.121250 0.476638 29 6 0 -1.681736 2.206590 0.976636 30 1 0 -1.297291 2.300342 1.987988 31 1 0 -2.945417 3.945440 1.100078 32 1 0 -3.831654 3.686620 -1.207648 33 1 0 -3.080851 1.783460 -2.617893 34 1 0 -1.454635 0.148142 -1.732160 35 8 0 0.056182 0.134733 2.414328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3293208 0.3203104 0.2032982 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5451488437 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.86D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000159 0.000072 -0.000318 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1111.55040619 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0080 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 0.000003785 -0.000004557 0.000000100 2 6 -0.000011313 0.000004184 0.000001048 3 6 0.000001589 -0.000002576 0.000000533 4 6 0.000000944 0.000000649 -0.000000458 5 6 -0.000001620 -0.000000084 0.000000499 6 6 0.000000966 0.000000407 0.000000247 7 6 0.000003352 -0.000001129 -0.000000130 8 1 -0.000001054 0.000000598 -0.000000764 9 1 -0.000000561 0.000000352 -0.000000190 10 1 -0.000000461 -0.000000545 -0.000000059 11 1 -0.000000362 -0.000000056 0.000000209 12 1 0.000000123 0.000001367 -0.000000171 13 6 0.000000450 -0.000000379 0.000000240 14 6 0.000000469 -0.000002514 -0.000000651 15 6 -0.000000722 -0.000000878 -0.000000967 16 6 -0.000000600 0.000001329 0.000000355 17 6 0.000001535 -0.000001051 -0.000000428 18 6 0.000000086 0.000000630 0.000000017 19 1 -0.000000089 0.000000160 -0.000000505 20 1 0.000000348 -0.000000032 -0.000000175 21 1 0.000000217 0.000000159 -0.000000556 22 1 0.000000495 0.000000259 -0.000000179 23 1 0.000001004 0.000001328 0.000000446 24 6 0.000002907 -0.000002267 0.000000413 25 6 0.000000015 0.000001658 0.000000676 26 6 -0.000000244 -0.000000537 0.000000306 27 6 0.000000810 -0.000000661 -0.000000614 28 6 0.000000466 0.000001347 0.000000367 29 6 -0.000001671 0.000000965 0.000001017 30 1 0.000001211 0.000000178 -0.000000329 31 1 0.000000458 -0.000000410 0.000000337 32 1 0.000000114 0.000000005 0.000000311 33 1 0.000000145 0.000000082 0.000000053 34 1 -0.000000211 -0.000000163 -0.000000355 35 8 -0.000002581 0.000002181 -0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011313 RMS 0.000001617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005280 RMS 0.000000917 Search for a local minimum. Step number 32 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -5.45D-08 DEPred=-1.74D-08 R= 3.14D+00 Trust test= 3.14D+00 RLast= 9.34D-03 DXMaxT set to 1.91D-01 ITU= 0 -1 0 1 1 -1 -1 1 1 1 1 1 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00026 0.00263 0.00381 0.01255 0.01375 Eigenvalues --- 0.01395 0.01659 0.01721 0.01750 0.01759 Eigenvalues --- 0.01760 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01766 0.01768 0.01768 0.01775 0.01784 Eigenvalues --- 0.01819 0.01845 0.01990 0.02065 0.02318 Eigenvalues --- 0.07111 0.08396 0.08966 0.12000 0.13849 Eigenvalues --- 0.15360 0.15876 0.15923 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16009 Eigenvalues --- 0.16019 0.16025 0.16102 0.16240 0.16710 Eigenvalues --- 0.20219 0.21853 0.21987 0.22004 0.22010 Eigenvalues --- 0.22063 0.22113 0.22354 0.23363 0.23556 Eigenvalues --- 0.23710 0.23771 0.24516 0.25839 0.26696 Eigenvalues --- 0.34772 0.34810 0.34811 0.34812 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34818 Eigenvalues --- 0.34824 0.34830 0.34857 0.34951 0.35745 Eigenvalues --- 0.38170 0.38260 0.38316 0.38526 0.38632 Eigenvalues --- 0.38959 0.39885 0.41444 0.41740 0.41769 Eigenvalues --- 0.41789 0.41798 0.41806 0.41849 0.41976 Eigenvalues --- 0.42144 0.42614 0.47993 0.68140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.42506299D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95956 0.09413 0.02232 -0.06526 -0.01075 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024325 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46047 -0.00000 0.00000 -0.00000 0.00000 3.46047 R2 3.46518 -0.00000 -0.00002 0.00000 -0.00001 3.46517 R3 3.46191 0.00000 -0.00000 0.00001 0.00001 3.46192 R4 2.84307 -0.00000 -0.00000 -0.00000 -0.00001 2.84306 R5 2.65488 0.00000 0.00000 0.00001 0.00001 2.65489 R6 2.64992 -0.00000 -0.00000 -0.00001 -0.00001 2.64991 R7 2.63378 -0.00000 0.00000 -0.00000 0.00000 2.63378 R8 2.05316 0.00000 -0.00000 0.00000 0.00000 2.05317 R9 2.64009 0.00000 -0.00000 0.00000 0.00000 2.64009 R10 2.05350 -0.00000 0.00000 -0.00000 0.00000 2.05350 R11 2.63667 -0.00000 0.00000 -0.00000 0.00000 2.63668 R12 2.05378 -0.00000 -0.00000 -0.00000 -0.00000 2.05378 R13 2.63799 0.00000 -0.00000 0.00000 -0.00000 2.63799 R14 2.05359 -0.00000 0.00000 -0.00000 -0.00000 2.05359 R15 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R16 2.65122 -0.00000 -0.00000 -0.00000 -0.00001 2.65122 R17 2.64827 -0.00000 0.00000 0.00000 0.00000 2.64827 R18 2.63484 0.00000 -0.00000 0.00000 0.00000 2.63484 R19 2.05329 0.00000 0.00000 -0.00000 0.00000 2.05329 R20 2.64124 -0.00000 0.00000 -0.00000 -0.00000 2.64124 R21 2.05373 -0.00000 0.00000 -0.00000 0.00000 2.05373 R22 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R23 2.05392 0.00000 -0.00000 0.00000 -0.00000 2.05392 R24 2.63853 -0.00000 0.00000 -0.00000 -0.00000 2.63853 R25 2.05365 -0.00000 0.00000 -0.00000 0.00000 2.05365 R26 2.05204 -0.00000 0.00000 -0.00000 -0.00000 2.05204 R27 2.65130 0.00000 0.00001 0.00000 0.00001 2.65130 R28 2.64966 0.00000 -0.00001 0.00000 -0.00000 2.64966 R29 2.63664 -0.00000 -0.00000 0.00000 -0.00000 2.63663 R30 2.05368 -0.00000 -0.00000 -0.00000 -0.00000 2.05368 R31 2.63953 0.00000 0.00000 0.00000 0.00001 2.63953 R32 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R33 2.63833 -0.00000 -0.00000 -0.00000 -0.00001 2.63833 R34 2.05388 -0.00000 0.00000 -0.00000 0.00000 2.05388 R35 2.63674 0.00000 0.00000 0.00000 0.00001 2.63674 R36 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R37 2.05226 0.00000 0.00000 -0.00000 0.00000 2.05226 A1 1.85598 -0.00000 -0.00003 0.00001 -0.00003 1.85595 A2 1.83915 -0.00000 0.00001 -0.00001 0.00000 1.83915 A3 2.00445 0.00000 0.00003 0.00001 0.00003 2.00449 A4 1.85757 0.00000 0.00002 -0.00000 0.00001 1.85759 A5 1.94262 -0.00000 0.00001 -0.00002 -0.00001 1.94261 A6 1.95420 -0.00000 -0.00003 0.00001 -0.00001 1.95418 A7 2.07556 -0.00001 0.00001 -0.00002 -0.00001 2.07555 A8 2.12615 0.00000 -0.00002 0.00002 0.00000 2.12615 A9 2.07729 0.00000 -0.00000 -0.00000 -0.00000 2.07729 A10 2.10290 0.00000 -0.00000 0.00000 0.00000 2.10291 A11 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A12 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A13 2.09518 -0.00000 -0.00000 -0.00000 -0.00000 2.09518 A14 2.09127 0.00000 -0.00000 0.00000 0.00000 2.09127 A15 2.09674 0.00000 0.00000 0.00000 0.00000 2.09674 A16 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A17 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A18 2.09548 0.00000 -0.00000 0.00000 -0.00000 2.09548 A19 2.09647 0.00000 0.00000 0.00000 0.00000 2.09648 A20 2.09675 -0.00000 -0.00000 -0.00000 -0.00000 2.09675 A21 2.08996 -0.00000 -0.00000 -0.00000 -0.00000 2.08996 A22 2.10162 -0.00000 0.00000 -0.00000 0.00000 2.10162 A23 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A24 2.08763 0.00000 0.00000 0.00000 0.00000 2.08763 A25 2.16257 -0.00000 0.00001 -0.00001 0.00001 2.16258 A26 2.03621 0.00000 -0.00001 0.00001 -0.00000 2.03621 A27 2.08426 0.00000 0.00000 -0.00000 -0.00000 2.08426 A28 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A29 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A30 2.08378 0.00000 -0.00000 -0.00000 -0.00000 2.08378 A31 2.09527 0.00000 0.00000 -0.00000 0.00000 2.09527 A32 2.09163 -0.00000 -0.00000 -0.00000 -0.00001 2.09162 A33 2.09628 0.00000 0.00000 0.00000 0.00001 2.09629 A34 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A35 2.09313 0.00000 -0.00000 0.00000 0.00000 2.09313 A36 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A37 2.09569 -0.00000 0.00000 -0.00000 0.00000 2.09569 A38 2.09649 0.00000 0.00000 -0.00000 0.00000 2.09649 A39 2.09101 -0.00000 -0.00000 0.00000 -0.00000 2.09101 A40 2.09825 0.00000 -0.00000 0.00000 0.00000 2.09825 A41 2.07240 0.00000 0.00000 -0.00000 0.00000 2.07240 A42 2.11252 -0.00000 -0.00000 -0.00000 -0.00000 2.11251 A43 2.16175 -0.00000 -0.00000 0.00000 0.00000 2.16175 A44 2.03814 0.00000 0.00000 0.00000 0.00000 2.03814 A45 2.08308 -0.00000 -0.00000 -0.00001 -0.00001 2.08308 A46 2.09901 0.00000 -0.00000 0.00000 0.00000 2.09901 A47 2.09888 -0.00000 0.00001 -0.00001 -0.00000 2.09887 A48 2.08508 0.00000 -0.00000 0.00000 -0.00000 2.08508 A49 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A50 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A51 2.09646 -0.00000 -0.00000 -0.00000 -0.00000 2.09645 A52 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A53 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A54 2.09547 0.00000 -0.00000 0.00001 0.00000 2.09548 A55 2.09590 0.00000 -0.00000 0.00000 -0.00000 2.09590 A56 2.09609 0.00000 0.00000 0.00000 0.00001 2.09610 A57 2.09119 -0.00000 -0.00000 -0.00000 -0.00001 2.09118 A58 2.09898 0.00000 0.00000 0.00000 0.00000 2.09899 A59 2.07529 0.00000 -0.00000 0.00001 0.00000 2.07529 A60 2.10881 -0.00000 0.00000 -0.00001 -0.00001 2.10881 D1 -2.84014 -0.00000 0.00023 -0.00005 0.00018 -2.83996 D2 0.40063 -0.00000 0.00027 0.00002 0.00029 0.40092 D3 -0.87270 -0.00000 0.00024 -0.00005 0.00019 -0.87251 D4 2.36807 0.00000 0.00028 0.00001 0.00029 2.36836 D5 1.28630 0.00000 0.00023 -0.00003 0.00019 1.28650 D6 -1.75611 0.00000 0.00027 0.00003 0.00029 -1.75581 D7 1.07171 -0.00000 -0.00026 -0.00002 -0.00028 1.07143 D8 -2.08821 -0.00000 -0.00027 0.00000 -0.00027 -2.08848 D9 -0.88297 0.00000 -0.00027 -0.00001 -0.00028 -0.88325 D10 2.24029 0.00000 -0.00028 0.00001 -0.00026 2.24003 D11 -3.01663 -0.00000 -0.00025 -0.00002 -0.00027 -3.01690 D12 0.10663 0.00000 -0.00026 0.00001 -0.00025 0.10638 D13 -0.63335 0.00000 -0.00010 -0.00002 -0.00013 -0.63347 D14 2.53056 0.00000 -0.00011 0.00003 -0.00008 2.53049 D15 1.33298 -0.00000 -0.00013 -0.00002 -0.00015 1.33283 D16 -1.78630 -0.00000 -0.00013 0.00003 -0.00011 -1.78640 D17 -2.82389 -0.00000 -0.00013 -0.00003 -0.00016 -2.82405 D18 0.34003 -0.00000 -0.00013 0.00002 -0.00011 0.33991 D19 -3.05513 0.00000 0.00002 0.00006 0.00008 -3.05505 D20 0.08685 0.00000 0.00003 0.00008 0.00011 0.08696 D21 -0.00990 -0.00000 -0.00002 -0.00000 -0.00002 -0.00992 D22 3.13207 0.00000 -0.00001 0.00002 0.00001 3.13208 D23 3.05253 -0.00000 -0.00002 -0.00006 -0.00008 3.05245 D24 -0.08981 -0.00000 -0.00001 -0.00008 -0.00010 -0.08991 D25 0.01022 0.00000 0.00002 0.00001 0.00003 0.01024 D26 -3.13212 0.00000 0.00003 -0.00002 0.00001 -3.13212 D27 0.00315 0.00000 0.00001 0.00000 0.00001 0.00316 D28 -3.13929 0.00000 0.00001 0.00000 0.00001 -3.13928 D29 -3.13882 -0.00000 0.00000 -0.00002 -0.00002 -3.13884 D30 0.00192 -0.00000 -0.00000 -0.00002 -0.00002 0.00190 D31 0.00342 -0.00000 0.00000 -0.00001 -0.00001 0.00341 D32 -3.14057 -0.00000 -0.00000 -0.00001 -0.00001 -3.14059 D33 -3.13733 -0.00000 0.00001 -0.00001 -0.00000 -3.13733 D34 0.00187 -0.00000 0.00000 -0.00001 -0.00001 0.00186 D35 -0.00310 0.00000 -0.00001 0.00002 0.00001 -0.00309 D36 3.13742 0.00000 -0.00001 0.00002 0.00000 3.13743 D37 3.14089 0.00000 -0.00000 0.00002 0.00002 3.14091 D38 -0.00177 0.00000 -0.00001 0.00002 0.00001 -0.00176 D39 -0.00380 -0.00000 -0.00001 -0.00001 -0.00002 -0.00382 D40 3.13854 -0.00000 -0.00001 0.00001 -0.00000 3.13854 D41 3.13886 -0.00000 0.00000 -0.00001 -0.00001 3.13885 D42 -0.00198 0.00000 -0.00001 0.00001 0.00001 -0.00198 D43 3.12854 0.00000 -0.00001 0.00002 0.00001 3.12856 D44 -0.00753 0.00000 -0.00001 0.00001 0.00001 -0.00752 D45 0.00575 0.00000 0.00000 -0.00000 -0.00000 0.00575 D46 -3.13031 0.00000 0.00001 -0.00001 -0.00001 -3.13032 D47 -3.12953 -0.00000 0.00000 -0.00002 -0.00002 -3.12954 D48 0.00515 -0.00000 0.00003 -0.00003 -0.00000 0.00515 D49 -0.00540 -0.00000 -0.00001 0.00001 -0.00000 -0.00540 D50 3.12928 -0.00000 0.00002 -0.00001 0.00001 3.12929 D51 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D52 -3.14041 0.00000 -0.00001 0.00000 -0.00000 -3.14041 D53 3.13380 -0.00000 0.00000 0.00001 0.00001 3.13381 D54 -0.00429 -0.00000 -0.00001 0.00001 0.00000 -0.00429 D55 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D56 -3.13946 0.00000 -0.00001 0.00000 -0.00000 -3.13947 D57 3.13657 -0.00000 0.00000 -0.00000 0.00000 3.13657 D58 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D59 0.00186 0.00000 0.00000 -0.00000 0.00000 0.00186 D60 -3.13745 0.00000 -0.00000 -0.00000 -0.00000 -3.13745 D61 3.13981 -0.00000 0.00000 -0.00000 0.00000 3.13981 D62 0.00051 -0.00000 0.00000 -0.00001 -0.00000 0.00050 D63 0.00162 0.00000 0.00001 -0.00000 0.00000 0.00162 D64 -3.13289 0.00000 -0.00002 0.00001 -0.00001 -3.13291 D65 3.14093 0.00000 0.00001 0.00000 0.00001 3.14094 D66 0.00642 0.00000 -0.00002 0.00002 -0.00001 0.00641 D67 -3.10665 0.00000 -0.00001 0.00004 0.00003 -3.10662 D68 0.05791 0.00000 -0.00002 0.00004 0.00002 0.05793 D69 0.01208 -0.00000 -0.00001 -0.00001 -0.00002 0.01206 D70 -3.10654 -0.00000 -0.00002 -0.00001 -0.00003 -3.10657 D71 3.10965 -0.00000 0.00001 -0.00004 -0.00003 3.10963 D72 -0.04681 -0.00000 0.00001 -0.00005 -0.00003 -0.04684 D73 -0.01068 0.00000 0.00001 0.00001 0.00002 -0.01066 D74 3.11605 -0.00000 0.00001 -0.00000 0.00001 3.11606 D75 -0.00426 -0.00000 0.00000 0.00000 0.00001 -0.00425 D76 -3.13783 -0.00000 0.00000 0.00000 0.00000 -3.13782 D77 3.11455 0.00000 0.00001 0.00001 0.00002 3.11457 D78 -0.01902 0.00000 0.00001 0.00001 0.00002 -0.01901 D79 -0.00508 0.00000 0.00001 -0.00000 0.00001 -0.00507 D80 -3.13887 -0.00000 0.00001 -0.00001 -0.00000 -3.13887 D81 3.12847 0.00000 0.00001 0.00000 0.00001 3.12848 D82 -0.00533 0.00000 0.00001 -0.00001 0.00000 -0.00532 D83 0.00648 0.00000 -0.00001 0.00000 -0.00000 0.00648 D84 -3.13033 0.00000 -0.00001 0.00000 -0.00001 -3.13033 D85 3.14027 0.00000 -0.00001 0.00001 0.00000 3.14027 D86 0.00346 0.00000 -0.00001 0.00001 0.00000 0.00346 D87 0.00145 -0.00000 -0.00000 -0.00000 -0.00001 0.00144 D88 -3.12499 0.00000 -0.00000 0.00000 0.00000 -3.12499 D89 3.13828 -0.00000 -0.00000 -0.00000 -0.00001 3.13827 D90 0.01183 0.00000 -0.00000 0.00000 0.00000 0.01184 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000915 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.028456D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8312 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8337 -DE/DX = 0.0 ! ! R3 R(1,24) 1.832 -DE/DX = 0.0 ! ! R4 R(1,35) 1.5045 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4049 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3937 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0865 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3971 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.396 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R16 R(13,14) 1.403 -DE/DX = 0.0 ! ! R17 R(13,18) 1.4014 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3943 -DE/DX = 0.0 ! ! R19 R(14,23) 1.0866 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3977 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0868 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3954 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0869 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3963 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0867 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0859 -DE/DX = 0.0 ! ! R27 R(24,25) 1.403 -DE/DX = 0.0 ! ! R28 R(24,29) 1.4021 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3952 -DE/DX = 0.0 ! ! R30 R(25,34) 1.0868 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3968 -DE/DX = 0.0 ! ! R32 R(26,33) 1.0868 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3961 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0869 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3953 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0867 -DE/DX = 0.0 ! ! R37 R(29,30) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,13) 106.3398 -DE/DX = 0.0 ! ! A2 A(2,1,24) 105.3756 -DE/DX = 0.0 ! ! A3 A(2,1,35) 114.8468 -DE/DX = 0.0 ! ! A4 A(13,1,24) 106.4311 -DE/DX = 0.0 ! ! A5 A(13,1,35) 111.3039 -DE/DX = 0.0 ! ! A6 A(24,1,35) 111.9672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9209 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.8192 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0202 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4874 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.8698 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.6428 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0452 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8207 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1341 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9112 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0265 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0621 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.119 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.135 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.746 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4142 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.9736 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6121 -DE/DX = 0.0 ! ! A25 A(1,13,14) 123.9062 -DE/DX = 0.0 ! ! A26 A(1,13,18) 116.6662 -DE/DX = 0.0 ! ! A27 A(14,13,18) 119.4194 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.245 -DE/DX = 0.0 ! ! A29 A(13,14,23) 120.3626 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.3917 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.0501 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.8416 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.1081 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.99 -DE/DX = 0.0 ! ! A35 A(15,16,21) 119.9274 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.0822 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.074 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1199 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.806 -DE/DX = 0.0 ! ! A40 A(13,18,17) 120.2207 -DE/DX = 0.0 ! ! A41 A(13,18,19) 118.7399 -DE/DX = 0.0 ! ! A42 A(17,18,19) 121.0382 -DE/DX = 0.0 ! ! A43 A(1,24,25) 123.8593 -DE/DX = 0.0 ! ! A44 A(1,24,29) 116.7766 -DE/DX = 0.0 ! ! A45 A(25,24,29) 119.352 -DE/DX = 0.0 ! ! A46 A(24,25,26) 120.2642 -DE/DX = 0.0 ! ! A47 A(24,25,34) 120.2567 -DE/DX = 0.0 ! ! A48 A(26,25,34) 119.4661 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.0513 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.829 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.1181 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.9794 -DE/DX = 0.0 ! ! A53 A(26,27,32) 119.9572 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.0618 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.086 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.0973 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.8161 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.2629 -DE/DX = 0.0 ! ! A59 A(24,29,30) 118.9054 -DE/DX = 0.0 ! ! A60 A(28,29,30) 120.8261 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -162.7283 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 22.9544 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) -50.0021 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) 135.6807 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 73.6998 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -100.6175 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 61.4047 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -119.6456 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) -50.5905 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) 128.3592 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) -172.8402 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) 6.1095 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) -36.2881 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) 144.9907 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) 76.374 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) -102.3473 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) -161.7967 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) 19.4821 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -175.0458 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 4.9761 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -0.5673 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) 179.4546 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) 174.8971 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) -5.1457 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.5853 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) -179.4575 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.1804 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) -179.868 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) -179.8414 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) 0.1102 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 0.1957 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) -179.9417 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) -179.7558 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.1069 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -0.1774 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) 179.7611 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) 179.96 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) -0.1015 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.2176 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 179.8251 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) 179.8436 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) -0.1137 -DE/DX = 0.0 ! ! D43 D(1,13,14,15) 179.2522 -DE/DX = 0.0 ! ! D44 D(1,13,14,23) -0.4312 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) 0.3297 -DE/DX = 0.0 ! ! D46 D(18,13,14,23) -179.3537 -DE/DX = 0.0 ! ! D47 D(1,13,18,17) -179.3088 -DE/DX = 0.0 ! ! D48 D(1,13,18,19) 0.295 -DE/DX = 0.0 ! ! D49 D(14,13,18,17) -0.3095 -DE/DX = 0.0 ! ! D50 D(14,13,18,19) 179.2943 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) -0.1332 -DE/DX = 0.0 ! ! D52 D(13,14,15,22) -179.9323 -DE/DX = 0.0 ! ! D53 D(23,14,15,16) 179.5534 -DE/DX = 0.0 ! ! D54 D(23,14,15,22) -0.2458 -DE/DX = 0.0 ! ! D55 D(14,15,16,17) -0.0862 -DE/DX = 0.0 ! ! D56 D(14,15,16,21) -179.878 -DE/DX = 0.0 ! ! D57 D(22,15,16,17) 179.7124 -DE/DX = 0.0 ! ! D58 D(22,15,16,21) -0.0793 -DE/DX = 0.0 ! ! D59 D(15,16,17,18) 0.1064 -DE/DX = 0.0 ! ! D60 D(15,16,17,20) -179.7624 -DE/DX = 0.0 ! ! D61 D(21,16,17,18) 179.8978 -DE/DX = 0.0 ! ! D62 D(21,16,17,20) 0.029 -DE/DX = 0.0 ! ! D63 D(16,17,18,13) 0.0929 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) -179.5016 -DE/DX = 0.0 ! ! D65 D(20,17,18,13) 179.9621 -DE/DX = 0.0 ! ! D66 D(20,17,18,19) 0.3676 -DE/DX = 0.0 ! ! D67 D(1,24,25,26) -177.998 -DE/DX = 0.0 ! ! D68 D(1,24,25,34) 3.3181 -DE/DX = 0.0 ! ! D69 D(29,24,25,26) 0.6922 -DE/DX = 0.0 ! ! D70 D(29,24,25,34) -177.9917 -DE/DX = 0.0 ! ! D71 D(1,24,29,28) 178.1699 -DE/DX = 0.0 ! ! D72 D(1,24,29,30) -2.6817 -DE/DX = 0.0 ! ! D73 D(25,24,29,28) -0.6118 -DE/DX = 0.0 ! ! D74 D(25,24,29,30) 178.5366 -DE/DX = 0.0 ! ! D75 D(24,25,26,27) -0.244 -DE/DX = 0.0 ! ! D76 D(24,25,26,33) -179.7842 -DE/DX = 0.0 ! ! D77 D(34,25,26,27) 178.4503 -DE/DX = 0.0 ! ! D78 D(34,25,26,33) -1.09 -DE/DX = 0.0 ! ! D79 D(25,26,27,28) -0.2909 -DE/DX = 0.0 ! ! D80 D(25,26,27,32) -179.8441 -DE/DX = 0.0 ! ! D81 D(33,26,27,28) 179.248 -DE/DX = 0.0 ! ! D82 D(33,26,27,32) -0.3052 -DE/DX = 0.0 ! ! D83 D(26,27,28,29) 0.3713 -DE/DX = 0.0 ! ! D84 D(26,27,28,31) -179.3546 -DE/DX = 0.0 ! ! D85 D(32,27,28,29) 179.924 -DE/DX = 0.0 ! ! D86 D(32,27,28,31) 0.1981 -DE/DX = 0.0 ! ! D87 D(27,28,29,24) 0.0832 -DE/DX = 0.0 ! ! D88 D(27,28,29,30) -179.0487 -DE/DX = 0.0 ! ! D89 D(31,28,29,24) 179.8099 -DE/DX = 0.0 ! ! D90 D(31,28,29,30) 0.6781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.011856 -0.024689 -0.125026 2 6 0 0.048483 -0.109235 1.703856 3 6 0 1.259079 0.140836 2.371447 4 6 0 1.349735 -0.014944 3.753482 5 6 0 0.233281 -0.426148 4.485781 6 6 0 -0.971506 -0.684608 3.831213 7 6 0 -1.063970 -0.529460 2.446983 8 1 0 -2.004605 -0.735560 1.945751 9 1 0 -1.841143 -1.008387 4.396763 10 1 0 0.304054 -0.546611 5.563579 11 1 0 2.290924 0.183509 4.259075 12 1 0 2.132111 0.458434 1.808061 13 6 0 -1.753287 0.122564 -0.599401 14 6 0 -2.579592 1.190472 -0.218471 15 6 0 -3.909224 1.233238 -0.635979 16 6 0 -4.423762 0.211769 -1.439332 17 6 0 -3.605954 -0.850843 -1.825491 18 6 0 -2.274226 -0.896281 -1.408418 19 1 0 -1.621744 -1.711590 -1.706249 20 1 0 -4.002767 -1.644216 -2.453278 21 1 0 -5.459984 0.248126 -1.765288 22 1 0 -4.543170 2.064142 -0.337953 23 1 0 -2.188695 1.993933 0.399790 24 6 0 0.798575 1.573367 -0.553261 25 6 0 0.649328 2.745615 0.203034 26 6 0 1.249567 3.933613 -0.215410 27 6 0 2.007111 3.959119 -1.388638 28 6 0 2.168916 2.793616 -2.140068 29 6 0 1.568359 1.604612 -1.724779 30 1 0 1.698895 0.687587 -2.291742 31 1 0 2.766564 2.808874 -3.047574 32 1 0 2.476107 4.884788 -1.711828 33 1 0 1.132254 4.836709 0.377732 34 1 0 0.083098 2.730536 1.130507 35 8 0 0.671181 -1.181936 -0.824703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831201 0.000000 3 C 2.795593 1.404904 0.000000 4 C 4.102784 2.429632 1.393738 0.000000 5 C 4.633545 2.806010 2.417466 1.397075 0.000000 6 C 4.129687 2.428391 2.790661 2.417157 1.395268 7 C 2.833270 1.402276 2.419000 2.792425 2.418726 8 H 2.976502 2.160085 3.406013 3.877985 3.399356 9 H 4.984761 3.410412 3.877370 3.403298 2.156423 10 H 5.719965 3.892824 3.402112 2.156982 1.086816 11 H 4.945487 3.412241 2.151666 1.086668 2.158002 12 H 2.909590 2.162085 1.086488 2.149619 3.399739 13 C 1.833697 2.933444 4.230912 5.347451 5.486949 14 C 2.863730 3.505903 4.748137 5.715684 5.714516 15 C 4.149497 4.789625 6.078595 6.962900 6.793110 16 C 4.632280 5.475733 6.842642 7.768525 7.563197 17 C 4.081992 5.134314 6.501251 7.508829 7.399476 18 C 2.762777 3.962407 5.277048 6.368285 6.422632 19 H 2.830998 4.121409 5.325244 6.443365 6.590502 20 H 4.915366 6.004212 7.358764 8.356295 8.220604 21 H 5.718909 6.519654 7.891128 8.769168 8.481968 22 H 5.015657 5.475018 6.686258 7.469187 7.230798 23 H 3.031945 3.335996 4.382755 5.272885 5.330861 24 C 1.831965 2.913479 3.289091 4.623261 5.450648 25 C 2.861570 3.280800 3.443644 4.551586 5.345568 26 C 4.148283 4.633659 4.590977 5.599396 6.491652 27 C 4.631251 5.472772 5.410828 6.531976 7.542269 28 C 4.081195 5.262939 5.312138 6.579741 7.616787 29 C 2.763428 4.123449 4.360890 5.716826 6.669144 30 H 2.836918 4.395860 4.715687 6.095916 7.023051 31 H 4.915159 6.203177 6.225489 7.499047 8.581044 32 H 5.717818 6.519242 6.376470 7.426015 8.464435 33 H 5.014106 5.234074 5.103156 5.914518 6.736608 34 H 3.028647 2.897279 3.103128 4.002752 4.609238 35 O 1.504486 2.816389 3.508663 4.773057 5.381841 6 7 8 9 10 6 C 0.000000 7 C 1.395964 0.000000 8 H 2.150548 1.085589 0.000000 9 H 1.086714 2.152908 2.471562 0.000000 10 H 2.155734 3.403668 4.295846 2.485270 0.000000 11 H 3.402961 3.879088 4.964648 4.302738 2.486455 12 H 3.877129 3.405744 4.307783 4.963838 4.296024 13 C 4.570891 3.190728 2.697654 5.123322 6.531674 14 C 4.743606 3.515667 2.953653 5.165334 6.690663 15 C 5.680152 4.550519 3.764183 5.884755 7.704161 16 C 6.363977 5.190478 4.267147 6.497593 8.483404 17 C 6.242295 4.981867 4.098765 6.469608 8.365350 18 C 5.403297 4.057511 3.368824 5.822393 7.441676 19 H 5.669302 4.354064 3.799515 6.147307 7.610274 20 H 7.043027 5.821664 4.916275 7.211101 9.166431 21 H 7.234449 6.137818 5.165181 7.255737 9.357780 22 H 6.139573 5.156304 4.415648 6.257709 8.070917 23 H 4.520043 3.438534 3.142295 5.011039 6.271593 24 C 5.239776 4.110039 4.408404 6.175460 6.492657 25 C 5.249497 4.323981 4.711582 6.154863 6.300271 26 C 6.529646 5.688568 6.087809 7.432899 7.373135 27 C 7.594945 6.655138 7.017978 8.541430 8.457855 28 C 7.590553 6.521919 6.824022 8.559554 8.601221 29 C 6.523840 5.374664 5.631631 7.478352 7.703661 30 H 6.819424 5.618731 5.804964 7.755276 8.073097 31 H 8.572939 7.483823 7.762754 9.550947 9.564266 32 H 8.580764 7.690379 8.064923 9.522765 9.335387 33 H 6.843777 6.156376 6.583977 7.691479 7.520576 34 H 4.479867 3.698168 4.127584 5.324536 5.517304 35 O 4.962188 3.760372 3.877434 5.797034 6.430285 11 12 13 14 15 11 H 0.000000 12 H 2.471493 0.000000 13 C 6.321720 4.583121 0.000000 14 C 6.692109 5.181009 1.402967 0.000000 15 C 7.969023 6.562879 2.425490 1.394297 0.000000 16 C 8.806796 7.320237 2.800872 2.418538 1.397685 17 C 8.536100 6.916813 2.425530 2.793368 2.418741 18 C 7.357107 5.621102 1.401403 2.421521 2.793696 19 H 7.381427 5.581290 2.146284 3.398959 3.879441 20 H 9.381195 7.759953 3.408597 3.880110 3.404566 21 H 9.817012 8.393626 3.887759 3.402547 2.156535 22 H 8.448331 7.193264 3.409036 2.152490 1.086787 23 H 6.183745 4.796910 2.165637 1.086552 2.147485 24 C 5.226604 2.932104 2.935806 3.416241 4.720795 25 C 5.070572 3.163219 3.646486 3.608609 4.875616 26 C 5.930322 4.117060 4.867101 4.710338 5.837981 27 C 6.799444 4.742289 5.429791 5.483843 6.557434 28 C 6.912060 4.587173 4.989174 5.367582 6.452973 29 C 6.192588 3.756661 3.807397 4.432377 5.597082 30 H 6.596802 4.128991 3.885979 4.780879 5.872844 31 H 7.778553 5.431785 5.799902 6.261344 7.270802 32 H 7.601842 5.665736 6.465605 6.437249 7.433958 33 H 6.169248 4.713263 5.612869 5.237203 6.279261 34 H 4.598889 3.133685 3.628555 3.358788 4.615302 35 O 5.507522 3.428786 2.762341 4.069811 5.181583 16 17 18 19 20 16 C 0.000000 17 C 1.395376 0.000000 18 C 2.418520 1.396250 0.000000 19 H 3.409085 2.166147 1.085893 0.000000 20 H 2.156387 1.086746 2.153832 2.496370 0.000000 21 H 1.086888 2.156104 3.403833 4.309996 2.485512 22 H 2.158374 3.404156 3.880478 4.966197 4.303319 23 H 3.399117 3.879852 3.410318 4.299736 4.966586 24 C 5.469175 5.186062 4.033926 4.240079 6.084060 25 C 5.903727 5.929322 4.940380 5.354420 6.925937 26 C 6.894691 7.004246 6.096577 6.506562 7.981681 27 C 7.443206 7.404935 6.473418 6.739911 8.285496 28 C 7.114800 6.835947 5.821698 5.903744 7.608031 29 C 6.158490 5.728256 4.595650 4.601554 6.490226 30 H 6.199995 5.543067 4.367447 4.138297 6.162171 31 H 7.812310 7.449564 6.467191 6.441350 8.124471 32 H 8.337839 8.360733 7.488557 7.765605 9.227863 33 H 7.453932 7.723539 6.903739 7.403223 8.739877 34 H 5.767153 5.930709 5.015667 5.539508 6.976838 35 O 5.317766 4.405121 3.016247 2.512999 4.971092 21 22 23 24 25 21 H 0.000000 22 H 2.485105 0.000000 23 H 4.293802 2.468349 0.000000 24 C 6.511132 5.368562 3.163695 0.000000 25 C 6.887340 5.264894 2.942468 1.403005 0.000000 26 C 7.810443 6.088164 3.995307 2.426582 1.395249 27 C 8.346906 6.899351 4.966409 2.801825 2.418591 28 C 8.051094 6.987979 5.106775 2.425861 2.793131 29 C 7.158163 6.283728 4.333684 1.402140 2.421357 30 H 7.191651 6.683979 4.905532 2.148836 3.400144 31 H 8.710785 7.831275 6.091226 3.408967 3.879838 32 H 9.191466 7.688552 5.880166 3.888689 3.402922 33 H 8.312956 6.356868 4.371564 3.409912 2.153233 34 H 6.728578 4.899267 2.497514 2.164722 1.086761 35 O 6.365609 6.161445 4.445719 2.771570 4.059849 26 27 28 29 30 26 C 0.000000 27 C 1.396777 0.000000 28 C 2.418492 1.396146 0.000000 29 C 2.793576 2.418511 1.395301 0.000000 30 H 3.879398 3.407860 2.163165 1.086011 0.000000 31 H 3.404037 2.156827 1.086730 2.153074 2.492198 32 H 2.156016 1.086864 2.156561 3.403488 4.307767 33 H 1.086814 2.157685 3.404147 3.880361 4.966124 34 H 2.149310 3.399607 3.879597 3.409745 4.300724 35 O 5.184072 5.341645 4.447292 3.062664 2.589115 31 32 33 34 35 31 H 0.000000 32 H 2.485559 0.000000 33 H 4.303000 2.484857 0.000000 34 H 4.966234 4.294899 2.470499 0.000000 35 O 5.025768 6.391391 6.154878 4.413176 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.012454 0.024298 0.914539 2 6 0 -0.386959 -1.645325 0.277259 3 6 0 -1.707923 -2.112936 0.378000 4 6 0 -2.027882 -3.415296 -0.001462 5 6 0 -1.031693 -4.268349 -0.482843 6 6 0 0.284703 -3.816071 -0.579371 7 6 0 0.607005 -2.512060 -0.199382 8 1 0 1.634386 -2.169652 -0.275203 9 1 0 1.063155 -4.477774 -0.949656 10 1 0 -1.281703 -5.283549 -0.779548 11 1 0 -3.053581 -3.765040 0.078960 12 1 0 -2.487325 -1.455912 0.753909 13 6 0 1.619321 0.491806 0.164968 14 6 0 1.830028 0.623376 -1.215832 15 6 0 3.081561 0.998477 -1.702689 16 6 0 4.131888 1.247908 -0.814927 17 6 0 3.927685 1.123287 0.559789 18 6 0 2.675486 0.747395 1.049909 19 1 0 2.497006 0.653468 2.116909 20 1 0 4.741808 1.320468 1.252133 21 1 0 5.106133 1.542119 -1.196522 22 1 0 3.237199 1.099500 -2.773519 23 1 0 1.019105 0.439173 -1.915165 24 6 0 -1.244564 1.137436 0.181786 25 6 0 -1.758534 0.989673 -1.115297 26 6 0 -2.684651 1.906690 -1.613401 27 6 0 -3.108260 2.974626 -0.819011 28 6 0 -2.609241 3.121250 0.476638 29 6 0 -1.681736 2.206590 0.976636 30 1 0 -1.297291 2.300342 1.987988 31 1 0 -2.945417 3.945440 1.100078 32 1 0 -3.831654 3.686620 -1.207648 33 1 0 -3.080851 1.783460 -2.617893 34 1 0 -1.454635 0.148142 -1.732160 35 8 0 0.056182 0.134733 2.414328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3293208 0.3203104 0.2032982 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.15418 -19.08185 -10.20229 -10.20198 -10.20158 Alpha occ. eigenvalues -- -10.20145 -10.20089 -10.19991 -10.19943 -10.19914 Alpha occ. eigenvalues -- -10.19825 -10.19821 -10.19817 -10.19780 -10.19776 Alpha occ. eigenvalues -- -10.19730 -10.19605 -10.19549 -10.19546 -10.19477 Alpha occ. eigenvalues -- -6.61127 -4.77377 -4.77368 -4.77323 -0.94306 Alpha occ. eigenvalues -- -0.86152 -0.85726 -0.85670 -0.77043 -0.75377 Alpha occ. eigenvalues -- -0.75072 -0.75003 -0.74833 -0.74700 -0.64757 Alpha occ. eigenvalues -- -0.61408 -0.61161 -0.60860 -0.60307 -0.59922 Alpha occ. eigenvalues -- -0.55876 -0.52464 -0.52278 -0.50127 -0.46426 Alpha occ. eigenvalues -- -0.46295 -0.45511 -0.45304 -0.45134 -0.44777 Alpha occ. eigenvalues -- -0.42868 -0.42683 -0.42495 -0.42301 -0.41400 Alpha occ. eigenvalues -- -0.38457 -0.37390 -0.37100 -0.36829 -0.35568 Alpha occ. eigenvalues -- -0.35286 -0.34819 -0.34420 -0.33851 -0.33804 Alpha occ. eigenvalues -- -0.27274 -0.26403 -0.26092 -0.25666 -0.25618 Alpha occ. eigenvalues -- -0.25362 -0.25074 -0.24774 Alpha virt. eigenvalues -- -0.03120 -0.02662 -0.01529 -0.01223 -0.00695 Alpha virt. eigenvalues -- 0.00136 0.07710 0.09126 0.09450 0.09676 Alpha virt. eigenvalues -- 0.12142 0.12645 0.12716 0.13963 0.14220 Alpha virt. eigenvalues -- 0.14712 0.15361 0.15720 0.16517 0.17111 Alpha virt. eigenvalues -- 0.17578 0.18073 0.18198 0.19177 0.19514 Alpha virt. eigenvalues -- 0.19997 0.20888 0.22588 0.25632 0.27405 Alpha virt. eigenvalues -- 0.28458 0.29369 0.29698 0.29924 0.30521 Alpha virt. eigenvalues -- 0.30931 0.31544 0.31927 0.32602 0.33287 Alpha virt. eigenvalues -- 0.36227 0.39607 0.40095 0.44318 0.44705 Alpha virt. eigenvalues -- 0.50088 0.51751 0.52319 0.52454 0.53462 Alpha virt. eigenvalues -- 0.53777 0.53820 0.54007 0.54548 0.54959 Alpha virt. eigenvalues -- 0.55761 0.55979 0.56547 0.57128 0.57847 Alpha virt. eigenvalues -- 0.58464 0.58864 0.59136 0.59519 0.59886 Alpha virt. eigenvalues -- 0.60146 0.60334 0.60429 0.60524 0.60894 Alpha virt. eigenvalues -- 0.61285 0.61452 0.61563 0.63507 0.63808 Alpha virt. eigenvalues -- 0.64436 0.65214 0.65476 0.69389 0.70444 Alpha virt. eigenvalues -- 0.72477 0.75111 0.77551 0.77907 0.79363 Alpha virt. eigenvalues -- 0.80892 0.81998 0.82862 0.83122 0.83253 Alpha virt. eigenvalues -- 0.83512 0.83930 0.84036 0.84213 0.84348 Alpha virt. eigenvalues -- 0.85034 0.85812 0.86566 0.87795 0.89297 Alpha virt. eigenvalues -- 0.90175 0.90697 0.90804 0.91796 0.93052 Alpha virt. eigenvalues -- 0.93264 0.93647 0.94141 0.94622 0.95825 Alpha virt. eigenvalues -- 0.96534 0.97792 0.98669 1.00408 1.02620 Alpha virt. eigenvalues -- 1.03611 1.04172 1.06346 1.07388 1.09761 Alpha virt. eigenvalues -- 1.11207 1.11971 1.12358 1.13445 1.16169 Alpha virt. eigenvalues -- 1.16597 1.16654 1.18173 1.20580 1.22215 Alpha virt. eigenvalues -- 1.23123 1.25270 1.26110 1.27088 1.27504 Alpha virt. eigenvalues -- 1.29575 1.33641 1.34390 1.35628 1.40423 Alpha virt. eigenvalues -- 1.40901 1.42595 1.43170 1.43988 1.45125 Alpha virt. eigenvalues -- 1.45897 1.46895 1.47469 1.48106 1.48563 Alpha virt. eigenvalues -- 1.48731 1.48915 1.50350 1.50433 1.50597 Alpha virt. eigenvalues -- 1.50761 1.51208 1.55225 1.59127 1.62347 Alpha virt. eigenvalues -- 1.68178 1.75578 1.76145 1.78923 1.79772 Alpha virt. eigenvalues -- 1.80724 1.81667 1.83304 1.84722 1.85992 Alpha virt. eigenvalues -- 1.88365 1.89146 1.90152 1.90875 1.91619 Alpha virt. eigenvalues -- 1.96816 1.97563 1.98029 1.99039 1.99446 Alpha virt. eigenvalues -- 2.00447 2.04783 2.06420 2.07684 2.08922 Alpha virt. eigenvalues -- 2.09324 2.11253 2.12285 2.13447 2.13547 Alpha virt. eigenvalues -- 2.14402 2.14449 2.14615 2.14919 2.15072 Alpha virt. eigenvalues -- 2.15243 2.15929 2.16462 2.17273 2.18602 Alpha virt. eigenvalues -- 2.20132 2.28958 2.29290 2.29340 2.30096 Alpha virt. eigenvalues -- 2.30330 2.30592 2.31820 2.32314 2.33256 Alpha virt. eigenvalues -- 2.52543 2.53462 2.55465 2.56865 2.57682 Alpha virt. eigenvalues -- 2.58789 2.63987 2.64148 2.64271 2.64848 Alpha virt. eigenvalues -- 2.67276 2.67448 2.69249 2.70655 2.71047 Alpha virt. eigenvalues -- 2.72630 2.73674 2.73864 2.74854 2.75654 Alpha virt. eigenvalues -- 2.76539 2.77059 2.78990 2.80013 2.86898 Alpha virt. eigenvalues -- 3.02077 3.03053 3.04183 3.34645 3.38160 Alpha virt. eigenvalues -- 3.38277 3.61012 3.98622 4.08311 4.08441 Alpha virt. eigenvalues -- 4.08823 4.10952 4.11730 4.11961 4.16136 Alpha virt. eigenvalues -- 4.17953 4.23086 4.32282 4.33173 4.34226 Alpha virt. eigenvalues -- 4.34675 4.38337 4.40764 4.65697 4.66691 Alpha virt. eigenvalues -- 4.67800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.074811 0.202159 -0.032264 0.001559 -0.000621 0.001882 2 C 0.202159 5.190565 0.503676 -0.025770 -0.038299 -0.027679 3 C -0.032264 0.503676 4.931029 0.521928 -0.027840 -0.043948 4 C 0.001559 -0.025770 0.521928 4.877328 0.543791 -0.028704 5 C -0.000621 -0.038299 -0.027840 0.543791 4.848600 0.547884 6 C 0.001882 -0.027679 -0.043948 -0.028704 0.547884 4.880279 7 C -0.028244 0.505347 -0.018597 -0.046059 -0.028273 0.511137 8 H -0.007408 -0.052111 0.005676 0.000320 0.004582 -0.042236 9 H -0.000057 0.004696 0.000684 0.004534 -0.043391 0.360237 10 H 0.000011 0.000546 0.004903 -0.043086 0.359210 -0.042781 11 H -0.000083 0.004812 -0.041515 0.359883 -0.043500 0.004499 12 H -0.004081 -0.050695 0.360864 -0.042271 0.004557 0.000319 13 C 0.220762 -0.043213 0.001396 -0.000089 -0.000001 0.000524 14 C -0.016577 0.000235 0.000053 -0.000003 -0.000001 0.000034 15 C -0.000584 0.000020 0.000002 -0.000000 0.000000 -0.000002 16 C -0.000490 0.000009 -0.000000 0.000000 0.000000 -0.000000 17 C 0.007039 -0.000066 0.000000 -0.000000 0.000000 -0.000000 18 C -0.021645 -0.000511 -0.000014 0.000000 0.000000 -0.000000 19 H -0.002720 0.000171 -0.000003 0.000000 -0.000000 0.000000 20 H -0.000068 0.000001 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000014 0.000000 0.000000 -0.000000 0.000000 0.000000 22 H -0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.002123 0.001185 -0.000133 0.000003 -0.000002 0.000007 24 C 0.206987 -0.040540 -0.001700 0.000257 0.000010 -0.000114 25 C -0.018243 -0.000622 -0.002043 -0.000048 0.000003 -0.000001 26 C -0.000138 0.000248 -0.000011 0.000000 -0.000000 -0.000000 27 C -0.000387 0.000008 0.000005 -0.000000 0.000000 0.000000 28 C 0.006464 -0.000060 -0.000018 -0.000000 0.000000 -0.000000 29 C -0.021335 0.001835 0.000132 0.000004 0.000000 0.000000 30 H -0.000818 0.000262 -0.000012 0.000000 0.000000 0.000000 31 H -0.000093 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000014 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H -0.000010 -0.000002 -0.000002 -0.000000 -0.000000 0.000000 34 H -0.003241 0.006382 0.002238 0.000016 -0.000022 0.000018 35 O 0.606240 -0.037653 -0.001711 -0.000027 -0.000001 -0.000031 7 8 9 10 11 12 1 P -0.028244 -0.007408 -0.000057 0.000011 -0.000083 -0.004081 2 C 0.505347 -0.052111 0.004696 0.000546 0.004812 -0.050695 3 C -0.018597 0.005676 0.000684 0.004903 -0.041515 0.360864 4 C -0.046059 0.000320 0.004534 -0.043086 0.359883 -0.042271 5 C -0.028273 0.004582 -0.043391 0.359210 -0.043500 0.004557 6 C 0.511137 -0.042236 0.360237 -0.042781 0.004499 0.000319 7 C 4.947817 0.360633 -0.041783 0.004869 0.000710 0.005681 8 H 0.360633 0.572159 -0.005247 -0.000170 0.000017 -0.000142 9 H -0.041783 -0.005247 0.589210 -0.005576 -0.000176 0.000016 10 H 0.004869 -0.000170 -0.005576 0.590547 -0.005548 -0.000169 11 H 0.000710 0.000017 -0.000176 -0.005548 0.588277 -0.005288 12 H 0.005681 -0.000142 0.000016 -0.000169 -0.005288 0.568687 13 C -0.000521 0.008623 0.000005 0.000000 0.000000 0.000060 14 C -0.002260 0.002492 0.000000 0.000000 0.000000 -0.000006 15 C -0.000084 0.000253 0.000000 0.000000 0.000000 0.000000 16 C 0.000008 -0.000052 -0.000000 -0.000000 -0.000000 -0.000000 17 C -0.000018 0.000046 -0.000000 -0.000000 0.000000 0.000000 18 C -0.000263 0.000644 -0.000000 0.000000 0.000000 0.000001 19 H -0.000044 -0.000057 -0.000000 0.000000 -0.000000 -0.000000 20 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 22 H -0.000003 -0.000002 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000426 -0.000320 -0.000001 0.000000 -0.000000 -0.000005 24 C 0.000373 0.000135 0.000000 0.000000 0.000001 0.006113 25 C 0.000001 -0.000021 0.000000 -0.000000 0.000000 0.001406 26 C 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000039 27 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000024 28 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000004 29 C -0.000022 -0.000000 -0.000000 0.000000 -0.000000 0.000093 30 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000028 31 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000002 34 H 0.000011 -0.000021 -0.000001 0.000000 -0.000003 -0.000365 35 O -0.001305 -0.000017 0.000000 -0.000000 0.000000 -0.000149 13 14 15 16 17 18 1 P 0.220762 -0.016577 -0.000584 -0.000490 0.007039 -0.021645 2 C -0.043213 0.000235 0.000020 0.000009 -0.000066 -0.000511 3 C 0.001396 0.000053 0.000002 -0.000000 0.000000 -0.000014 4 C -0.000089 -0.000003 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000524 0.000034 -0.000002 -0.000000 -0.000000 -0.000000 7 C -0.000521 -0.002260 -0.000084 0.000008 -0.000018 -0.000263 8 H 0.008623 0.002492 0.000253 -0.000052 0.000046 0.000644 9 H 0.000005 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000060 -0.000006 0.000000 -0.000000 0.000000 0.000001 13 C 5.215437 0.467041 -0.022448 -0.037226 -0.036050 0.530263 14 C 0.467041 4.957139 0.519698 -0.029515 -0.045446 -0.024134 15 C -0.022448 0.519698 4.877883 0.544711 -0.028843 -0.044004 16 C -0.037226 -0.029515 0.544711 4.851128 0.543257 -0.025996 17 C -0.036050 -0.045446 -0.028843 0.543257 4.909996 0.494315 18 C 0.530263 -0.024134 -0.044004 -0.025996 0.494315 4.926387 19 H -0.046224 0.005978 0.000224 0.004219 -0.042870 0.358259 20 H 0.004699 0.000737 0.004531 -0.044323 0.360813 -0.041791 21 H 0.000544 0.004937 -0.043071 0.359561 -0.042832 0.004640 22 H 0.004414 -0.041315 0.359459 -0.042995 0.004579 0.000622 23 H -0.056003 0.357289 -0.043016 0.004697 0.000367 0.005541 24 C -0.039475 -0.001931 0.000029 0.000001 -0.000073 0.000155 25 C -0.002408 -0.001740 0.000048 0.000002 -0.000002 0.000013 26 C -0.000077 -0.000054 -0.000001 0.000000 -0.000000 0.000003 27 C 0.000005 0.000001 -0.000000 -0.000000 0.000000 0.000000 28 C -0.000095 -0.000009 -0.000000 0.000000 -0.000000 -0.000007 29 C -0.002841 -0.000104 -0.000002 0.000000 -0.000006 -0.000032 30 H -0.000246 -0.000005 0.000001 0.000000 0.000002 0.000014 31 H 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 33 H 0.000000 0.000004 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000030 -0.000837 0.000026 -0.000000 0.000000 -0.000001 35 O -0.049489 0.000338 -0.000023 -0.000004 0.000452 0.001402 19 20 21 22 23 24 1 P -0.002720 -0.000068 0.000014 -0.000004 -0.002123 0.206987 2 C 0.000171 0.000001 0.000000 -0.000000 0.001185 -0.040540 3 C -0.000003 -0.000000 0.000000 -0.000000 -0.000133 -0.001700 4 C 0.000000 0.000000 -0.000000 0.000000 0.000003 0.000257 5 C -0.000000 0.000000 0.000000 0.000000 -0.000002 0.000010 6 C 0.000000 -0.000000 0.000000 -0.000000 0.000007 -0.000114 7 C -0.000044 -0.000000 -0.000000 -0.000003 0.000426 0.000373 8 H -0.000057 -0.000001 0.000000 -0.000002 -0.000320 0.000135 9 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001 12 H -0.000000 -0.000000 0.000000 -0.000000 -0.000005 0.006113 13 C -0.046224 0.004699 0.000544 0.004414 -0.056003 -0.039475 14 C 0.005978 0.000737 0.004937 -0.041315 0.357289 -0.001931 15 C 0.000224 0.004531 -0.043071 0.359459 -0.043016 0.000029 16 C 0.004219 -0.044323 0.359561 -0.042995 0.004697 0.000001 17 C -0.042870 0.360813 -0.042832 0.004579 0.000367 -0.000073 18 C 0.358259 -0.041791 0.004640 0.000622 0.005541 0.000155 19 H 0.533682 -0.004714 -0.000150 0.000015 -0.000144 0.000174 20 H -0.004714 0.587878 -0.005614 -0.000174 0.000017 0.000001 21 H -0.000150 -0.005614 0.591590 -0.005522 -0.000175 0.000000 22 H 0.000015 -0.000174 -0.005522 0.591831 -0.005635 0.000001 23 H -0.000144 0.000017 -0.000175 -0.005635 0.593561 0.000795 24 C 0.000174 0.000001 0.000000 0.000001 0.000795 5.236378 25 C -0.000003 0.000000 0.000000 -0.000000 0.003841 0.468230 26 C 0.000000 0.000000 0.000000 0.000000 0.000309 -0.024436 27 C 0.000000 -0.000000 0.000000 -0.000000 -0.000005 -0.036891 28 C 0.000000 0.000000 -0.000000 0.000000 -0.000007 -0.035872 29 C -0.000004 0.000000 -0.000000 0.000000 0.000027 0.522327 30 H -0.000010 -0.000000 0.000000 -0.000000 -0.000005 -0.048187 31 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.004719 32 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000524 33 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000011 0.004381 34 H -0.000000 0.000000 0.000000 -0.000002 0.002169 -0.056253 35 O 0.013036 0.000002 0.000000 0.000000 0.000013 -0.048296 25 26 27 28 29 30 1 P -0.018243 -0.000138 -0.000387 0.006464 -0.021335 -0.000818 2 C -0.000622 0.000248 0.000008 -0.000060 0.001835 0.000262 3 C -0.002043 -0.000011 0.000005 -0.000018 0.000132 -0.000012 4 C -0.000048 0.000000 -0.000000 -0.000000 0.000004 0.000000 5 C 0.000003 -0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 C 0.000001 0.000004 -0.000000 0.000000 -0.000022 0.000000 8 H -0.000021 0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H 0.001406 -0.000039 -0.000024 0.000004 0.000093 -0.000028 13 C -0.002408 -0.000077 0.000005 -0.000095 -0.002841 -0.000246 14 C -0.001740 -0.000054 0.000001 -0.000009 -0.000104 -0.000005 15 C 0.000048 -0.000001 -0.000000 -0.000000 -0.000002 0.000001 16 C 0.000002 0.000000 -0.000000 0.000000 0.000000 0.000000 17 C -0.000002 -0.000000 0.000000 -0.000000 -0.000006 0.000002 18 C 0.000013 0.000003 0.000000 -0.000007 -0.000032 0.000014 19 H -0.000003 0.000000 0.000000 0.000000 -0.000004 -0.000010 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.003841 0.000309 -0.000005 -0.000007 0.000027 -0.000005 24 C 0.468230 -0.024436 -0.036891 -0.035872 0.522327 -0.048187 25 C 4.968787 0.516122 -0.029744 -0.046303 -0.022085 0.006053 26 C 0.516122 4.877748 0.547770 -0.028715 -0.043402 0.000248 27 C -0.029744 0.547770 4.847797 0.542874 -0.026390 0.004275 28 C -0.046303 -0.028715 0.542874 4.903964 0.501301 -0.042728 29 C -0.022085 -0.043402 -0.026390 0.501301 4.924371 0.358291 30 H 0.006053 0.000248 0.004275 -0.042728 0.358291 0.539561 31 H 0.000751 0.004502 -0.044233 0.360528 -0.041496 -0.004835 32 H 0.004980 -0.043163 0.359634 -0.042930 0.004679 -0.000152 33 H -0.041555 0.359343 -0.042644 0.004568 0.000635 0.000015 34 H 0.358936 -0.041707 0.004485 0.000406 0.005466 -0.000142 35 O 0.000335 -0.000021 -0.000003 0.000372 0.002410 0.011321 31 32 33 34 35 1 P -0.000093 0.000014 -0.000010 -0.003241 0.606240 2 C 0.000000 0.000000 -0.000002 0.006382 -0.037653 3 C 0.000000 0.000000 -0.000002 0.002238 -0.001711 4 C 0.000000 0.000000 -0.000000 0.000016 -0.000027 5 C -0.000000 0.000000 -0.000000 -0.000022 -0.000001 6 C 0.000000 -0.000000 0.000000 0.000018 -0.000031 7 C -0.000000 0.000000 -0.000000 0.000011 -0.001305 8 H -0.000000 0.000000 -0.000000 -0.000021 -0.000017 9 H -0.000000 0.000000 -0.000000 -0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000003 0.000000 12 H -0.000000 0.000000 -0.000002 -0.000365 -0.000149 13 C 0.000001 0.000000 0.000000 -0.000030 -0.049489 14 C 0.000000 -0.000000 0.000004 -0.000837 0.000338 15 C 0.000000 -0.000000 0.000000 0.000026 -0.000023 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000004 17 C 0.000000 -0.000000 0.000000 0.000000 0.000452 18 C -0.000000 0.000000 -0.000000 -0.000001 0.001402 19 H -0.000000 0.000000 -0.000000 -0.000000 0.013036 20 H -0.000000 0.000000 -0.000000 0.000000 0.000002 21 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000002 0.000000 23 H 0.000000 -0.000000 -0.000011 0.002169 0.000013 24 C 0.004719 0.000524 0.004381 -0.056253 -0.048296 25 C 0.000751 0.004980 -0.041555 0.358936 0.000335 26 C 0.004502 -0.043163 0.359343 -0.041707 -0.000021 27 C -0.044233 0.359634 -0.042644 0.004485 -0.000003 28 C 0.360528 -0.042930 0.004568 0.000406 0.000372 29 C -0.041496 0.004679 0.000635 0.005466 0.002410 30 H -0.004835 -0.000152 0.000015 -0.000142 0.011321 31 H 0.587665 -0.005606 -0.000175 0.000018 0.000001 32 H -0.005606 0.591550 -0.005567 -0.000174 0.000000 33 H -0.000175 -0.005567 0.591747 -0.005419 0.000000 34 H 0.000018 -0.000174 -0.005419 0.585135 0.000021 35 O 0.000001 0.000000 0.000000 0.000021 8.072594 Mulliken charges: 1 1 P 0.833293 2 C -0.104932 3 C -0.162774 4 C -0.123566 5 C -0.126686 6 C -0.121325 7 C -0.169541 8 H 0.152226 9 H 0.136849 10 H 0.137244 11 H 0.137912 12 H 0.155465 13 C -0.117339 14 C -0.152039 15 C -0.124806 16 C -0.126992 17 C -0.124660 18 C -0.163862 19 H 0.181183 20 H 0.138007 21 H 0.136076 22 H 0.134733 23 H 0.137336 24 C -0.117822 25 C -0.164691 26 C -0.124532 27 C -0.126533 28 C -0.123737 29 C -0.163851 30 H 0.177124 31 H 0.138254 32 H 0.136209 33 H 0.134695 34 H 0.142892 35 O -0.569808 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.833293 2 C -0.104932 3 C -0.007309 4 C 0.014345 5 C 0.010558 6 C 0.015524 7 C -0.017315 13 C -0.117339 14 C -0.014703 15 C 0.009927 16 C 0.009084 17 C 0.013347 18 C 0.017320 24 C -0.117822 25 C -0.021799 26 C 0.010164 27 C 0.009677 28 C 0.014516 29 C 0.013273 35 O -0.569808 Electronic spatial extent (au): = 5737.5157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1420 Y= -0.2363 Z= -4.1773 Tot= 4.1864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.9168 YY= -110.4307 ZZ= -127.0449 XY= -0.5725 XZ= 0.5952 YZ= 2.8755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5473 YY= 4.0335 ZZ= -12.5808 XY= -0.5725 XZ= 0.5952 YZ= 2.8755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.2602 YYY= -33.2601 ZZZ= -29.4111 XYY= -32.1092 XXY= 21.3273 XXZ= -2.4226 XZZ= 5.2258 YZZ= 15.6400 YYZ= -2.4295 XYZ= 2.3493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3284.8087 YYYY= -3142.7628 ZZZZ= -980.1795 XXXY= 66.4753 XXXZ= 18.7321 YYYX= -58.2486 YYYZ= 100.9896 ZZZX= 6.5066 ZZZY= -5.3517 XXYY= -1029.7780 XXZZ= -681.8515 YYZZ= -729.1147 XXYZ= -24.0683 YYXZ= -4.7587 ZZXY= -10.8796 N-N= 1.570545148844D+03 E-N=-5.738369005555D+03 KE= 1.102730493335D+03 1\1\GINC-COMPUTE-2-41\FOpt\RB3LYP\6-31G(d)\C18H15O1P1\AVANAARTSEN\05-A pr-2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C18H15OP\\0,1 \P,0.0118556853,-0.0246893943,-0.1250255545\C,0.0484830884,-0.10923476 67,1.7038557858\C,1.2590792068,0.1408363257,2.3714465323\C,1.349734602 2,-0.0149444465,3.7534815703\C,0.233281224,-0.426148121,4.485780957\C, -0.9715061913,-0.6846078709,3.8312130551\C,-1.0639702785,-0.5294598412 ,2.4469827055\H,-2.0046048875,-0.7355602166,1.9457507817\H,-1.84114279 15,-1.0083869634,4.39676343\H,0.3040543166,-0.546611372,5.5635790471\H ,2.2909242397,0.1835088455,4.2590752572\H,2.1321108731,0.4584337274,1. 8080609127\C,-1.7532866196,0.1225639998,-0.599400904\C,-2.5795917538,1 .1904722397,-0.2184705536\C,-3.9092244311,1.2332383385,-0.6359787051\C ,-4.423762257,0.2117693382,-1.439331814\C,-3.6059541466,-0.8508431471, -1.8254911182\C,-2.2742256862,-0.8962808857,-1.4084183708\H,-1.6217440 995,-1.7115901964,-1.7062486857\H,-4.0027669457,-1.6442158794,-2.45327 84224\H,-5.4599844357,0.2481258901,-1.7652883164\H,-4.5431698596,2.064 1417933,-0.3379529983\H,-2.188695297,1.9939325884,0.3997900675\C,0.798 5752135,1.5733665895,-0.5532610183\C,0.6493281491,2.7456151431,0.20303 40971\C,1.2495668167,3.933612706,-0.2154097279\C,2.0071105143,3.959118 7611,-1.3886375042\C,2.168916459,2.7936164641,-2.1400676989\C,1.568358 6292,1.604611915,-1.7247793429\H,1.6988954643,0.6875873722,-2.29174188 27\H,2.7665637633,2.8088737446,-3.047573702\H,2.4761070527,4.884788236 3,-1.7118277836\H,1.1322536785,4.836709465,0.3777323873\H,0.0830984918 ,2.730535885,1.1305068004\O,0.6711814157,-1.1819355293,-0.824702653\\V ersion=ES64L-G16RevB.01\State=1-A\HF=-1111.5504062\RMSD=3.070e-09\RMSF =1.617e-06\Dipole=-0.7151003,1.2840464,0.7434244\Quadrupole=2.6354593, -5.2891863,2.6537269,6.5917907,1.7931082,-2.3938495\PG=C01 [X(C18H15O1 P1)]\\@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 5 hours 44 minutes 27.5 seconds. Elapsed time: 0 days 5 hours 44 minutes 26.5 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 23:00:55 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" -------- C18H15OP -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,0.0118556853,-0.0246893943,-0.1250255545 C,0,0.0484830884,-0.1092347667,1.7038557858 C,0,1.2590792068,0.1408363257,2.3714465323 C,0,1.3497346022,-0.0149444465,3.7534815703 C,0,0.233281224,-0.426148121,4.485780957 C,0,-0.9715061913,-0.6846078709,3.8312130551 C,0,-1.0639702785,-0.5294598412,2.4469827055 H,0,-2.0046048875,-0.7355602166,1.9457507817 H,0,-1.8411427915,-1.0083869634,4.39676343 H,0,0.3040543166,-0.546611372,5.5635790471 H,0,2.2909242397,0.1835088455,4.2590752572 H,0,2.1321108731,0.4584337274,1.8080609127 C,0,-1.7532866196,0.1225639998,-0.599400904 C,0,-2.5795917538,1.1904722397,-0.2184705536 C,0,-3.9092244311,1.2332383385,-0.6359787051 C,0,-4.423762257,0.2117693382,-1.439331814 C,0,-3.6059541466,-0.8508431471,-1.8254911182 C,0,-2.2742256862,-0.8962808857,-1.4084183708 H,0,-1.6217440995,-1.7115901964,-1.7062486857 H,0,-4.0027669457,-1.6442158794,-2.4532784224 H,0,-5.4599844357,0.2481258901,-1.7652883164 H,0,-4.5431698596,2.0641417933,-0.3379529983 H,0,-2.188695297,1.9939325884,0.3997900675 C,0,0.7985752135,1.5733665895,-0.5532610183 C,0,0.6493281491,2.7456151431,0.2030340971 C,0,1.2495668167,3.933612706,-0.2154097279 C,0,2.0071105143,3.9591187611,-1.3886375042 C,0,2.168916459,2.7936164641,-2.1400676989 C,0,1.5683586292,1.604611915,-1.7247793429 H,0,1.6988954643,0.6875873722,-2.2917418827 H,0,2.7665637633,2.8088737446,-3.047573702 H,0,2.4761070527,4.8847882363,-1.7118277836 H,0,1.1322536785,4.836709465,0.3777323873 H,0,0.0830984918,2.730535885,1.1305068004 O,0,0.6711814157,-1.1819355293,-0.824702653 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8312 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.8337 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.832 calculate D2E/DX2 analytically ! ! R4 R(1,35) 1.5045 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4049 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3937 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0865 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3971 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0867 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3953 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.396 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0867 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.403 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.4014 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3943 calculate D2E/DX2 analytically ! ! R19 R(14,23) 1.0866 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3977 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0868 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3954 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.0869 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3963 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0867 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.0859 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.403 calculate D2E/DX2 analytically ! ! R28 R(24,29) 1.4021 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3952 calculate D2E/DX2 analytically ! ! R30 R(25,34) 1.0868 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.3968 calculate D2E/DX2 analytically ! ! R32 R(26,33) 1.0868 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.3961 calculate D2E/DX2 analytically ! ! R34 R(27,32) 1.0869 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.3953 calculate D2E/DX2 analytically ! ! R36 R(28,31) 1.0867 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 106.3398 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 105.3756 calculate D2E/DX2 analytically ! ! A3 A(2,1,35) 114.8468 calculate D2E/DX2 analytically ! ! A4 A(13,1,24) 106.4311 calculate D2E/DX2 analytically ! ! A5 A(13,1,35) 111.3039 calculate D2E/DX2 analytically ! ! A6 A(24,1,35) 111.9672 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9209 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.8192 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.0202 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.4874 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.8698 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.6428 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0452 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8207 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1341 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9112 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0265 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.0621 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.119 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.135 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.746 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.4142 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.9736 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6121 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 123.9062 calculate D2E/DX2 analytically ! ! A26 A(1,13,18) 116.6662 calculate D2E/DX2 analytically ! ! A27 A(14,13,18) 119.4194 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 120.245 calculate D2E/DX2 analytically ! ! A29 A(13,14,23) 120.3626 calculate D2E/DX2 analytically ! ! A30 A(15,14,23) 119.3917 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 120.0501 calculate D2E/DX2 analytically ! ! A32 A(14,15,22) 119.8416 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 120.1081 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 119.99 calculate D2E/DX2 analytically ! ! A35 A(15,16,21) 119.9274 calculate D2E/DX2 analytically ! ! A36 A(17,16,21) 120.0822 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 120.074 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.1199 calculate D2E/DX2 analytically ! ! A39 A(18,17,20) 119.806 calculate D2E/DX2 analytically ! ! A40 A(13,18,17) 120.2207 calculate D2E/DX2 analytically ! ! A41 A(13,18,19) 118.7399 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 121.0382 calculate D2E/DX2 analytically ! ! A43 A(1,24,25) 123.8593 calculate D2E/DX2 analytically ! ! A44 A(1,24,29) 116.7766 calculate D2E/DX2 analytically ! ! A45 A(25,24,29) 119.352 calculate D2E/DX2 analytically ! ! A46 A(24,25,26) 120.2642 calculate D2E/DX2 analytically ! ! A47 A(24,25,34) 120.2567 calculate D2E/DX2 analytically ! ! A48 A(26,25,34) 119.4661 calculate D2E/DX2 analytically ! ! A49 A(25,26,27) 120.0513 calculate D2E/DX2 analytically ! ! A50 A(25,26,33) 119.829 calculate D2E/DX2 analytically ! ! A51 A(27,26,33) 120.1181 calculate D2E/DX2 analytically ! ! A52 A(26,27,28) 119.9794 calculate D2E/DX2 analytically ! ! A53 A(26,27,32) 119.9572 calculate D2E/DX2 analytically ! ! A54 A(28,27,32) 120.0618 calculate D2E/DX2 analytically ! ! A55 A(27,28,29) 120.086 calculate D2E/DX2 analytically ! ! A56 A(27,28,31) 120.0973 calculate D2E/DX2 analytically ! ! A57 A(29,28,31) 119.8161 calculate D2E/DX2 analytically ! ! A58 A(24,29,28) 120.2629 calculate D2E/DX2 analytically ! ! A59 A(24,29,30) 118.9054 calculate D2E/DX2 analytically ! ! A60 A(28,29,30) 120.8261 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -162.7283 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 22.9544 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) -50.0021 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,7) 135.6807 calculate D2E/DX2 analytically ! ! D5 D(35,1,2,3) 73.6998 calculate D2E/DX2 analytically ! ! D6 D(35,1,2,7) -100.6175 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 61.4047 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) -119.6456 calculate D2E/DX2 analytically ! ! D9 D(24,1,13,14) -50.5905 calculate D2E/DX2 analytically ! ! D10 D(24,1,13,18) 128.3592 calculate D2E/DX2 analytically ! ! D11 D(35,1,13,14) -172.8402 calculate D2E/DX2 analytically ! ! D12 D(35,1,13,18) 6.1095 calculate D2E/DX2 analytically ! ! D13 D(2,1,24,25) -36.2881 calculate D2E/DX2 analytically ! ! D14 D(2,1,24,29) 144.9907 calculate D2E/DX2 analytically ! ! D15 D(13,1,24,25) 76.374 calculate D2E/DX2 analytically ! ! D16 D(13,1,24,29) -102.3473 calculate D2E/DX2 analytically ! ! D17 D(35,1,24,25) -161.7967 calculate D2E/DX2 analytically ! ! D18 D(35,1,24,29) 19.4821 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -175.0458 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) 4.9761 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) -0.5673 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,12) 179.4546 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,6) 174.8971 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,8) -5.1457 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,6) 0.5853 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,8) -179.4575 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 0.1804 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,11) -179.868 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,5) -179.8414 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,11) 0.1102 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 0.1957 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) -179.9417 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) -179.7558 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,10) 0.1069 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -0.1774 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) 179.7611 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,7) 179.96 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,9) -0.1015 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,2) -0.2176 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) 179.8251 calculate D2E/DX2 analytically ! ! D41 D(9,6,7,2) 179.8436 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,8) -0.1137 calculate D2E/DX2 analytically ! ! D43 D(1,13,14,15) 179.2522 calculate D2E/DX2 analytically ! ! D44 D(1,13,14,23) -0.4312 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,15) 0.3297 calculate D2E/DX2 analytically ! ! D46 D(18,13,14,23) -179.3537 calculate D2E/DX2 analytically ! ! D47 D(1,13,18,17) -179.3088 calculate D2E/DX2 analytically ! ! D48 D(1,13,18,19) 0.295 calculate D2E/DX2 analytically ! ! D49 D(14,13,18,17) -0.3095 calculate D2E/DX2 analytically ! ! D50 D(14,13,18,19) 179.2943 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,16) -0.1332 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,22) -179.9323 calculate D2E/DX2 analytically ! ! D53 D(23,14,15,16) 179.5534 calculate D2E/DX2 analytically ! ! D54 D(23,14,15,22) -0.2458 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,17) -0.0862 calculate D2E/DX2 analytically ! ! D56 D(14,15,16,21) -179.878 calculate D2E/DX2 analytically ! ! D57 D(22,15,16,17) 179.7124 calculate D2E/DX2 analytically ! ! D58 D(22,15,16,21) -0.0793 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,18) 0.1064 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,20) -179.7624 calculate D2E/DX2 analytically ! ! D61 D(21,16,17,18) 179.8978 calculate D2E/DX2 analytically ! ! D62 D(21,16,17,20) 0.029 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,13) 0.0929 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,19) -179.5016 calculate D2E/DX2 analytically ! ! D65 D(20,17,18,13) 179.9621 calculate D2E/DX2 analytically ! ! D66 D(20,17,18,19) 0.3676 calculate D2E/DX2 analytically ! ! D67 D(1,24,25,26) -177.998 calculate D2E/DX2 analytically ! ! D68 D(1,24,25,34) 3.3181 calculate D2E/DX2 analytically ! ! D69 D(29,24,25,26) 0.6922 calculate D2E/DX2 analytically ! ! D70 D(29,24,25,34) -177.9917 calculate D2E/DX2 analytically ! ! D71 D(1,24,29,28) 178.1699 calculate D2E/DX2 analytically ! ! D72 D(1,24,29,30) -2.6817 calculate D2E/DX2 analytically ! ! D73 D(25,24,29,28) -0.6118 calculate D2E/DX2 analytically ! ! D74 D(25,24,29,30) 178.5366 calculate D2E/DX2 analytically ! ! D75 D(24,25,26,27) -0.244 calculate D2E/DX2 analytically ! ! D76 D(24,25,26,33) -179.7842 calculate D2E/DX2 analytically ! ! D77 D(34,25,26,27) 178.4503 calculate D2E/DX2 analytically ! ! D78 D(34,25,26,33) -1.09 calculate D2E/DX2 analytically ! ! D79 D(25,26,27,28) -0.2909 calculate D2E/DX2 analytically ! ! D80 D(25,26,27,32) -179.8441 calculate D2E/DX2 analytically ! ! D81 D(33,26,27,28) 179.248 calculate D2E/DX2 analytically ! ! D82 D(33,26,27,32) -0.3052 calculate D2E/DX2 analytically ! ! D83 D(26,27,28,29) 0.3713 calculate D2E/DX2 analytically ! ! D84 D(26,27,28,31) -179.3546 calculate D2E/DX2 analytically ! ! D85 D(32,27,28,29) 179.924 calculate D2E/DX2 analytically ! ! D86 D(32,27,28,31) 0.1981 calculate D2E/DX2 analytically ! ! D87 D(27,28,29,24) 0.0832 calculate D2E/DX2 analytically ! ! D88 D(27,28,29,30) -179.0487 calculate D2E/DX2 analytically ! ! D89 D(31,28,29,24) 179.8099 calculate D2E/DX2 analytically ! ! D90 D(31,28,29,30) 0.6781 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 0.011856 -0.024689 -0.125026 2 6 0 0.048483 -0.109235 1.703856 3 6 0 1.259079 0.140836 2.371447 4 6 0 1.349735 -0.014944 3.753482 5 6 0 0.233281 -0.426148 4.485781 6 6 0 -0.971506 -0.684608 3.831213 7 6 0 -1.063970 -0.529460 2.446983 8 1 0 -2.004605 -0.735560 1.945751 9 1 0 -1.841143 -1.008387 4.396763 10 1 0 0.304054 -0.546611 5.563579 11 1 0 2.290924 0.183509 4.259075 12 1 0 2.132111 0.458434 1.808061 13 6 0 -1.753287 0.122564 -0.599401 14 6 0 -2.579592 1.190472 -0.218471 15 6 0 -3.909224 1.233238 -0.635979 16 6 0 -4.423762 0.211769 -1.439332 17 6 0 -3.605954 -0.850843 -1.825491 18 6 0 -2.274226 -0.896281 -1.408418 19 1 0 -1.621744 -1.711590 -1.706249 20 1 0 -4.002767 -1.644216 -2.453278 21 1 0 -5.459984 0.248126 -1.765288 22 1 0 -4.543170 2.064142 -0.337953 23 1 0 -2.188695 1.993933 0.399790 24 6 0 0.798575 1.573367 -0.553261 25 6 0 0.649328 2.745615 0.203034 26 6 0 1.249567 3.933613 -0.215410 27 6 0 2.007111 3.959119 -1.388638 28 6 0 2.168916 2.793616 -2.140068 29 6 0 1.568359 1.604612 -1.724779 30 1 0 1.698895 0.687587 -2.291742 31 1 0 2.766564 2.808874 -3.047574 32 1 0 2.476107 4.884788 -1.711828 33 1 0 1.132254 4.836709 0.377732 34 1 0 0.083098 2.730536 1.130507 35 8 0 0.671181 -1.181936 -0.824703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831201 0.000000 3 C 2.795593 1.404904 0.000000 4 C 4.102784 2.429632 1.393738 0.000000 5 C 4.633545 2.806010 2.417466 1.397075 0.000000 6 C 4.129687 2.428391 2.790661 2.417157 1.395268 7 C 2.833270 1.402276 2.419000 2.792425 2.418726 8 H 2.976502 2.160085 3.406013 3.877985 3.399356 9 H 4.984761 3.410412 3.877370 3.403298 2.156423 10 H 5.719965 3.892824 3.402112 2.156982 1.086816 11 H 4.945487 3.412241 2.151666 1.086668 2.158002 12 H 2.909590 2.162085 1.086488 2.149619 3.399739 13 C 1.833697 2.933444 4.230912 5.347451 5.486949 14 C 2.863730 3.505903 4.748137 5.715684 5.714516 15 C 4.149497 4.789625 6.078595 6.962900 6.793110 16 C 4.632280 5.475733 6.842642 7.768525 7.563197 17 C 4.081992 5.134314 6.501251 7.508829 7.399476 18 C 2.762777 3.962407 5.277048 6.368285 6.422632 19 H 2.830998 4.121409 5.325244 6.443365 6.590502 20 H 4.915366 6.004212 7.358764 8.356295 8.220604 21 H 5.718909 6.519654 7.891128 8.769168 8.481968 22 H 5.015657 5.475018 6.686258 7.469187 7.230798 23 H 3.031945 3.335996 4.382755 5.272885 5.330861 24 C 1.831965 2.913479 3.289091 4.623261 5.450648 25 C 2.861570 3.280800 3.443644 4.551586 5.345568 26 C 4.148283 4.633659 4.590977 5.599396 6.491652 27 C 4.631251 5.472772 5.410828 6.531976 7.542269 28 C 4.081195 5.262939 5.312138 6.579741 7.616787 29 C 2.763428 4.123449 4.360890 5.716826 6.669144 30 H 2.836918 4.395860 4.715687 6.095916 7.023051 31 H 4.915159 6.203177 6.225489 7.499047 8.581044 32 H 5.717818 6.519242 6.376470 7.426015 8.464435 33 H 5.014106 5.234074 5.103156 5.914518 6.736608 34 H 3.028647 2.897279 3.103128 4.002752 4.609238 35 O 1.504486 2.816389 3.508663 4.773057 5.381841 6 7 8 9 10 6 C 0.000000 7 C 1.395964 0.000000 8 H 2.150548 1.085589 0.000000 9 H 1.086714 2.152908 2.471562 0.000000 10 H 2.155734 3.403668 4.295846 2.485270 0.000000 11 H 3.402961 3.879088 4.964648 4.302738 2.486455 12 H 3.877129 3.405744 4.307783 4.963838 4.296024 13 C 4.570891 3.190728 2.697654 5.123322 6.531674 14 C 4.743606 3.515667 2.953653 5.165334 6.690663 15 C 5.680152 4.550519 3.764183 5.884755 7.704161 16 C 6.363977 5.190478 4.267147 6.497593 8.483404 17 C 6.242295 4.981867 4.098765 6.469608 8.365350 18 C 5.403297 4.057511 3.368824 5.822393 7.441676 19 H 5.669302 4.354064 3.799515 6.147307 7.610274 20 H 7.043027 5.821664 4.916275 7.211101 9.166431 21 H 7.234449 6.137818 5.165181 7.255737 9.357780 22 H 6.139573 5.156304 4.415648 6.257709 8.070917 23 H 4.520043 3.438534 3.142295 5.011039 6.271593 24 C 5.239776 4.110039 4.408404 6.175460 6.492657 25 C 5.249497 4.323981 4.711582 6.154863 6.300271 26 C 6.529646 5.688568 6.087809 7.432899 7.373135 27 C 7.594945 6.655138 7.017978 8.541430 8.457855 28 C 7.590553 6.521919 6.824022 8.559554 8.601221 29 C 6.523840 5.374664 5.631631 7.478352 7.703661 30 H 6.819424 5.618731 5.804964 7.755276 8.073097 31 H 8.572939 7.483823 7.762754 9.550947 9.564266 32 H 8.580764 7.690379 8.064923 9.522765 9.335387 33 H 6.843777 6.156376 6.583977 7.691479 7.520576 34 H 4.479867 3.698168 4.127584 5.324536 5.517304 35 O 4.962188 3.760372 3.877434 5.797034 6.430285 11 12 13 14 15 11 H 0.000000 12 H 2.471493 0.000000 13 C 6.321720 4.583121 0.000000 14 C 6.692109 5.181009 1.402967 0.000000 15 C 7.969023 6.562879 2.425490 1.394297 0.000000 16 C 8.806796 7.320237 2.800872 2.418538 1.397685 17 C 8.536100 6.916813 2.425530 2.793368 2.418741 18 C 7.357107 5.621102 1.401403 2.421521 2.793696 19 H 7.381427 5.581290 2.146284 3.398959 3.879441 20 H 9.381195 7.759953 3.408597 3.880110 3.404566 21 H 9.817012 8.393626 3.887759 3.402547 2.156535 22 H 8.448331 7.193264 3.409036 2.152490 1.086787 23 H 6.183745 4.796910 2.165637 1.086552 2.147485 24 C 5.226604 2.932104 2.935806 3.416241 4.720795 25 C 5.070572 3.163219 3.646486 3.608609 4.875616 26 C 5.930322 4.117060 4.867101 4.710338 5.837981 27 C 6.799444 4.742289 5.429791 5.483843 6.557434 28 C 6.912060 4.587173 4.989174 5.367582 6.452973 29 C 6.192588 3.756661 3.807397 4.432377 5.597082 30 H 6.596802 4.128991 3.885979 4.780879 5.872844 31 H 7.778553 5.431785 5.799902 6.261344 7.270802 32 H 7.601842 5.665736 6.465605 6.437249 7.433958 33 H 6.169248 4.713263 5.612869 5.237203 6.279261 34 H 4.598889 3.133685 3.628555 3.358788 4.615302 35 O 5.507522 3.428786 2.762341 4.069811 5.181583 16 17 18 19 20 16 C 0.000000 17 C 1.395376 0.000000 18 C 2.418520 1.396250 0.000000 19 H 3.409085 2.166147 1.085893 0.000000 20 H 2.156387 1.086746 2.153832 2.496370 0.000000 21 H 1.086888 2.156104 3.403833 4.309996 2.485512 22 H 2.158374 3.404156 3.880478 4.966197 4.303319 23 H 3.399117 3.879852 3.410318 4.299736 4.966586 24 C 5.469175 5.186062 4.033926 4.240079 6.084060 25 C 5.903727 5.929322 4.940380 5.354420 6.925937 26 C 6.894691 7.004246 6.096577 6.506562 7.981681 27 C 7.443206 7.404935 6.473418 6.739911 8.285496 28 C 7.114800 6.835947 5.821698 5.903744 7.608031 29 C 6.158490 5.728256 4.595650 4.601554 6.490226 30 H 6.199995 5.543067 4.367447 4.138297 6.162171 31 H 7.812310 7.449564 6.467191 6.441350 8.124471 32 H 8.337839 8.360733 7.488557 7.765605 9.227863 33 H 7.453932 7.723539 6.903739 7.403223 8.739877 34 H 5.767153 5.930709 5.015667 5.539508 6.976838 35 O 5.317766 4.405121 3.016247 2.512999 4.971092 21 22 23 24 25 21 H 0.000000 22 H 2.485105 0.000000 23 H 4.293802 2.468349 0.000000 24 C 6.511132 5.368562 3.163695 0.000000 25 C 6.887340 5.264894 2.942468 1.403005 0.000000 26 C 7.810443 6.088164 3.995307 2.426582 1.395249 27 C 8.346906 6.899351 4.966409 2.801825 2.418591 28 C 8.051094 6.987979 5.106775 2.425861 2.793131 29 C 7.158163 6.283728 4.333684 1.402140 2.421357 30 H 7.191651 6.683979 4.905532 2.148836 3.400144 31 H 8.710785 7.831275 6.091226 3.408967 3.879838 32 H 9.191466 7.688552 5.880166 3.888689 3.402922 33 H 8.312956 6.356868 4.371564 3.409912 2.153233 34 H 6.728578 4.899267 2.497514 2.164722 1.086761 35 O 6.365609 6.161445 4.445719 2.771570 4.059849 26 27 28 29 30 26 C 0.000000 27 C 1.396777 0.000000 28 C 2.418492 1.396146 0.000000 29 C 2.793576 2.418511 1.395301 0.000000 30 H 3.879398 3.407860 2.163165 1.086011 0.000000 31 H 3.404037 2.156827 1.086730 2.153074 2.492198 32 H 2.156016 1.086864 2.156561 3.403488 4.307767 33 H 1.086814 2.157685 3.404147 3.880361 4.966124 34 H 2.149310 3.399607 3.879597 3.409745 4.300724 35 O 5.184072 5.341645 4.447292 3.062664 2.589115 31 32 33 34 35 31 H 0.000000 32 H 2.485559 0.000000 33 H 4.303000 2.484857 0.000000 34 H 4.966234 4.294899 2.470499 0.000000 35 O 5.025768 6.391391 6.154878 4.413176 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 0.012454 0.024298 0.914539 2 6 0 -0.386959 -1.645325 0.277259 3 6 0 -1.707923 -2.112936 0.378000 4 6 0 -2.027882 -3.415296 -0.001462 5 6 0 -1.031693 -4.268349 -0.482843 6 6 0 0.284703 -3.816071 -0.579371 7 6 0 0.607005 -2.512060 -0.199382 8 1 0 1.634386 -2.169652 -0.275203 9 1 0 1.063155 -4.477774 -0.949656 10 1 0 -1.281703 -5.283549 -0.779548 11 1 0 -3.053581 -3.765040 0.078960 12 1 0 -2.487325 -1.455912 0.753909 13 6 0 1.619321 0.491806 0.164968 14 6 0 1.830028 0.623376 -1.215832 15 6 0 3.081561 0.998477 -1.702689 16 6 0 4.131888 1.247908 -0.814927 17 6 0 3.927685 1.123287 0.559789 18 6 0 2.675486 0.747395 1.049909 19 1 0 2.497006 0.653468 2.116909 20 1 0 4.741808 1.320468 1.252133 21 1 0 5.106133 1.542119 -1.196522 22 1 0 3.237199 1.099500 -2.773519 23 1 0 1.019105 0.439173 -1.915165 24 6 0 -1.244564 1.137436 0.181786 25 6 0 -1.758534 0.989673 -1.115297 26 6 0 -2.684651 1.906690 -1.613401 27 6 0 -3.108260 2.974626 -0.819011 28 6 0 -2.609241 3.121250 0.476638 29 6 0 -1.681736 2.206590 0.976636 30 1 0 -1.297291 2.300342 1.987988 31 1 0 -2.945417 3.945440 1.100078 32 1 0 -3.831654 3.686620 -1.207648 33 1 0 -3.080851 1.783460 -2.617893 34 1 0 -1.454635 0.148142 -1.732160 35 8 0 0.056182 0.134733 2.414328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3293208 0.3203104 0.2032982 Standard basis: 6-31G(d) (6D, 7F) There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5451488437 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 4.86D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Initial guess from the checkpoint file: "/scratch/webmo-5066/610393/Gau-23014.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1111.55040619 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0080 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 334 NBasis= 334 NAE= 73 NBE= 73 NFC= 0 NFV= 0 NROrb= 334 NOA= 73 NOB= 73 NVA= 261 NVB= 261 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 2.55D+02 4.87D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 3.82D+01 1.15D+00. 105 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 2.49D-01 5.59D-02. 105 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 8.78D-04 2.32D-03. 105 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.10D-06 1.29D-04. 95 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.22D-09 3.76D-06. 11 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.04D-12 1.12D-07. 3 vectors produced by pass 7 Test12= 1.91D-14 1.00D-09 XBig12= 9.74D-16 2.62D-09. 3 vectors produced by pass 8 Test12= 1.91D-14 1.00D-09 XBig12= 3.73D-16 1.34D-09. 2 vectors produced by pass 9 Test12= 1.91D-14 1.00D-09 XBig12= 1.01D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 639 with 108 vectors. Isotropic polarizability for W= 0.000000 199.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.15418 -19.08185 -10.20229 -10.20198 -10.20158 Alpha occ. eigenvalues -- -10.20145 -10.20089 -10.19991 -10.19943 -10.19914 Alpha occ. eigenvalues -- -10.19825 -10.19821 -10.19817 -10.19780 -10.19776 Alpha occ. eigenvalues -- -10.19730 -10.19605 -10.19549 -10.19546 -10.19477 Alpha occ. eigenvalues -- -6.61127 -4.77377 -4.77368 -4.77323 -0.94306 Alpha occ. eigenvalues -- -0.86152 -0.85726 -0.85670 -0.77043 -0.75377 Alpha occ. eigenvalues -- -0.75072 -0.75003 -0.74833 -0.74700 -0.64757 Alpha occ. eigenvalues -- -0.61408 -0.61161 -0.60860 -0.60307 -0.59922 Alpha occ. eigenvalues -- -0.55876 -0.52464 -0.52278 -0.50127 -0.46426 Alpha occ. eigenvalues -- -0.46295 -0.45511 -0.45304 -0.45134 -0.44777 Alpha occ. eigenvalues -- -0.42868 -0.42683 -0.42495 -0.42301 -0.41400 Alpha occ. eigenvalues -- -0.38457 -0.37390 -0.37100 -0.36829 -0.35568 Alpha occ. eigenvalues -- -0.35286 -0.34819 -0.34420 -0.33851 -0.33804 Alpha occ. eigenvalues -- -0.27274 -0.26403 -0.26092 -0.25666 -0.25618 Alpha occ. eigenvalues -- -0.25362 -0.25074 -0.24774 Alpha virt. eigenvalues -- -0.03120 -0.02662 -0.01529 -0.01223 -0.00695 Alpha virt. eigenvalues -- 0.00136 0.07710 0.09126 0.09450 0.09676 Alpha virt. eigenvalues -- 0.12142 0.12645 0.12716 0.13963 0.14220 Alpha virt. eigenvalues -- 0.14712 0.15361 0.15720 0.16517 0.17111 Alpha virt. eigenvalues -- 0.17578 0.18073 0.18198 0.19177 0.19514 Alpha virt. eigenvalues -- 0.19997 0.20888 0.22588 0.25632 0.27405 Alpha virt. eigenvalues -- 0.28458 0.29369 0.29698 0.29924 0.30521 Alpha virt. eigenvalues -- 0.30931 0.31544 0.31927 0.32602 0.33287 Alpha virt. eigenvalues -- 0.36227 0.39607 0.40095 0.44318 0.44705 Alpha virt. eigenvalues -- 0.50088 0.51751 0.52319 0.52454 0.53462 Alpha virt. eigenvalues -- 0.53777 0.53820 0.54007 0.54548 0.54959 Alpha virt. eigenvalues -- 0.55761 0.55979 0.56547 0.57128 0.57847 Alpha virt. eigenvalues -- 0.58464 0.58864 0.59136 0.59519 0.59886 Alpha virt. eigenvalues -- 0.60146 0.60334 0.60429 0.60524 0.60894 Alpha virt. eigenvalues -- 0.61285 0.61452 0.61563 0.63507 0.63808 Alpha virt. eigenvalues -- 0.64436 0.65214 0.65476 0.69389 0.70444 Alpha virt. eigenvalues -- 0.72477 0.75111 0.77551 0.77907 0.79363 Alpha virt. eigenvalues -- 0.80892 0.81998 0.82862 0.83122 0.83253 Alpha virt. eigenvalues -- 0.83512 0.83930 0.84036 0.84213 0.84348 Alpha virt. eigenvalues -- 0.85034 0.85812 0.86566 0.87795 0.89297 Alpha virt. eigenvalues -- 0.90175 0.90697 0.90804 0.91796 0.93052 Alpha virt. eigenvalues -- 0.93264 0.93647 0.94141 0.94622 0.95825 Alpha virt. eigenvalues -- 0.96534 0.97792 0.98669 1.00408 1.02620 Alpha virt. eigenvalues -- 1.03611 1.04172 1.06346 1.07388 1.09761 Alpha virt. eigenvalues -- 1.11207 1.11971 1.12358 1.13445 1.16169 Alpha virt. eigenvalues -- 1.16597 1.16654 1.18173 1.20580 1.22215 Alpha virt. eigenvalues -- 1.23123 1.25270 1.26110 1.27088 1.27504 Alpha virt. eigenvalues -- 1.29575 1.33641 1.34390 1.35628 1.40423 Alpha virt. eigenvalues -- 1.40901 1.42595 1.43170 1.43988 1.45125 Alpha virt. eigenvalues -- 1.45897 1.46895 1.47469 1.48106 1.48563 Alpha virt. eigenvalues -- 1.48731 1.48915 1.50350 1.50433 1.50597 Alpha virt. eigenvalues -- 1.50761 1.51208 1.55225 1.59127 1.62347 Alpha virt. eigenvalues -- 1.68178 1.75578 1.76145 1.78923 1.79772 Alpha virt. eigenvalues -- 1.80724 1.81667 1.83304 1.84722 1.85992 Alpha virt. eigenvalues -- 1.88365 1.89146 1.90152 1.90875 1.91619 Alpha virt. eigenvalues -- 1.96816 1.97563 1.98029 1.99039 1.99446 Alpha virt. eigenvalues -- 2.00447 2.04783 2.06420 2.07684 2.08922 Alpha virt. eigenvalues -- 2.09324 2.11253 2.12285 2.13447 2.13547 Alpha virt. eigenvalues -- 2.14402 2.14449 2.14615 2.14919 2.15072 Alpha virt. eigenvalues -- 2.15243 2.15929 2.16462 2.17273 2.18602 Alpha virt. eigenvalues -- 2.20132 2.28958 2.29290 2.29340 2.30096 Alpha virt. eigenvalues -- 2.30330 2.30592 2.31820 2.32314 2.33256 Alpha virt. eigenvalues -- 2.52543 2.53462 2.55465 2.56865 2.57682 Alpha virt. eigenvalues -- 2.58789 2.63987 2.64148 2.64271 2.64848 Alpha virt. eigenvalues -- 2.67276 2.67448 2.69249 2.70655 2.71047 Alpha virt. eigenvalues -- 2.72630 2.73674 2.73864 2.74854 2.75654 Alpha virt. eigenvalues -- 2.76539 2.77059 2.78990 2.80013 2.86898 Alpha virt. eigenvalues -- 3.02077 3.03053 3.04183 3.34645 3.38160 Alpha virt. eigenvalues -- 3.38277 3.61012 3.98622 4.08311 4.08441 Alpha virt. eigenvalues -- 4.08823 4.10952 4.11730 4.11961 4.16136 Alpha virt. eigenvalues -- 4.17953 4.23086 4.32282 4.33173 4.34226 Alpha virt. eigenvalues -- 4.34675 4.38337 4.40764 4.65697 4.66691 Alpha virt. eigenvalues -- 4.67800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.074811 0.202159 -0.032264 0.001559 -0.000621 0.001882 2 C 0.202159 5.190565 0.503676 -0.025770 -0.038299 -0.027679 3 C -0.032264 0.503676 4.931029 0.521928 -0.027840 -0.043948 4 C 0.001559 -0.025770 0.521928 4.877328 0.543791 -0.028704 5 C -0.000621 -0.038299 -0.027840 0.543791 4.848600 0.547884 6 C 0.001882 -0.027679 -0.043948 -0.028704 0.547884 4.880279 7 C -0.028244 0.505347 -0.018597 -0.046059 -0.028273 0.511137 8 H -0.007408 -0.052111 0.005676 0.000320 0.004582 -0.042236 9 H -0.000057 0.004696 0.000684 0.004534 -0.043391 0.360237 10 H 0.000011 0.000546 0.004903 -0.043086 0.359210 -0.042781 11 H -0.000083 0.004812 -0.041515 0.359883 -0.043500 0.004499 12 H -0.004081 -0.050695 0.360864 -0.042271 0.004557 0.000319 13 C 0.220762 -0.043213 0.001396 -0.000089 -0.000001 0.000524 14 C -0.016577 0.000235 0.000053 -0.000003 -0.000001 0.000034 15 C -0.000584 0.000020 0.000002 -0.000000 0.000000 -0.000002 16 C -0.000490 0.000009 -0.000000 0.000000 0.000000 -0.000000 17 C 0.007039 -0.000066 0.000000 -0.000000 0.000000 -0.000000 18 C -0.021645 -0.000511 -0.000014 0.000000 0.000000 -0.000000 19 H -0.002720 0.000171 -0.000003 0.000000 -0.000000 0.000000 20 H -0.000068 0.000001 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000014 0.000000 0.000000 -0.000000 0.000000 0.000000 22 H -0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.002123 0.001185 -0.000133 0.000003 -0.000002 0.000007 24 C 0.206987 -0.040540 -0.001700 0.000257 0.000010 -0.000114 25 C -0.018243 -0.000622 -0.002043 -0.000048 0.000003 -0.000001 26 C -0.000138 0.000248 -0.000011 0.000000 -0.000000 -0.000000 27 C -0.000387 0.000008 0.000005 -0.000000 0.000000 0.000000 28 C 0.006464 -0.000060 -0.000018 -0.000000 0.000000 -0.000000 29 C -0.021335 0.001835 0.000132 0.000004 0.000000 0.000000 30 H -0.000818 0.000262 -0.000012 0.000000 0.000000 0.000000 31 H -0.000093 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000014 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H -0.000010 -0.000002 -0.000002 -0.000000 -0.000000 0.000000 34 H -0.003241 0.006382 0.002238 0.000016 -0.000022 0.000018 35 O 0.606240 -0.037653 -0.001711 -0.000027 -0.000001 -0.000031 7 8 9 10 11 12 1 P -0.028244 -0.007408 -0.000057 0.000011 -0.000083 -0.004081 2 C 0.505347 -0.052111 0.004696 0.000546 0.004812 -0.050695 3 C -0.018597 0.005676 0.000684 0.004903 -0.041515 0.360864 4 C -0.046059 0.000320 0.004534 -0.043086 0.359883 -0.042271 5 C -0.028273 0.004582 -0.043391 0.359210 -0.043500 0.004557 6 C 0.511137 -0.042236 0.360237 -0.042781 0.004499 0.000319 7 C 4.947817 0.360633 -0.041783 0.004869 0.000710 0.005681 8 H 0.360633 0.572159 -0.005247 -0.000170 0.000017 -0.000142 9 H -0.041783 -0.005247 0.589210 -0.005576 -0.000176 0.000016 10 H 0.004869 -0.000170 -0.005576 0.590547 -0.005548 -0.000169 11 H 0.000710 0.000017 -0.000176 -0.005548 0.588277 -0.005288 12 H 0.005681 -0.000142 0.000016 -0.000169 -0.005288 0.568687 13 C -0.000521 0.008623 0.000005 0.000000 0.000000 0.000060 14 C -0.002260 0.002492 0.000000 0.000000 0.000000 -0.000006 15 C -0.000084 0.000253 0.000000 0.000000 0.000000 0.000000 16 C 0.000008 -0.000052 -0.000000 -0.000000 -0.000000 -0.000000 17 C -0.000018 0.000046 -0.000000 -0.000000 0.000000 0.000000 18 C -0.000263 0.000644 -0.000000 0.000000 0.000000 0.000001 19 H -0.000044 -0.000057 -0.000000 0.000000 -0.000000 -0.000000 20 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 22 H -0.000003 -0.000002 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000426 -0.000320 -0.000001 0.000000 -0.000000 -0.000005 24 C 0.000373 0.000135 0.000000 0.000000 0.000001 0.006113 25 C 0.000001 -0.000021 0.000000 -0.000000 0.000000 0.001406 26 C 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000039 27 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000024 28 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000004 29 C -0.000022 -0.000000 -0.000000 0.000000 -0.000000 0.000093 30 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000028 31 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000002 34 H 0.000011 -0.000021 -0.000001 0.000000 -0.000003 -0.000365 35 O -0.001305 -0.000017 0.000000 -0.000000 0.000000 -0.000149 13 14 15 16 17 18 1 P 0.220762 -0.016577 -0.000584 -0.000490 0.007039 -0.021645 2 C -0.043213 0.000235 0.000020 0.000009 -0.000066 -0.000511 3 C 0.001396 0.000053 0.000002 -0.000000 0.000000 -0.000014 4 C -0.000089 -0.000003 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000524 0.000034 -0.000002 -0.000000 -0.000000 -0.000000 7 C -0.000521 -0.002260 -0.000084 0.000008 -0.000018 -0.000263 8 H 0.008623 0.002492 0.000253 -0.000052 0.000046 0.000644 9 H 0.000005 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000060 -0.000006 0.000000 -0.000000 0.000000 0.000001 13 C 5.215437 0.467041 -0.022448 -0.037226 -0.036050 0.530263 14 C 0.467041 4.957139 0.519698 -0.029515 -0.045446 -0.024134 15 C -0.022448 0.519698 4.877883 0.544711 -0.028843 -0.044004 16 C -0.037226 -0.029515 0.544711 4.851128 0.543257 -0.025996 17 C -0.036050 -0.045446 -0.028843 0.543257 4.909996 0.494315 18 C 0.530263 -0.024134 -0.044004 -0.025996 0.494315 4.926387 19 H -0.046224 0.005978 0.000224 0.004219 -0.042870 0.358259 20 H 0.004699 0.000737 0.004531 -0.044323 0.360813 -0.041791 21 H 0.000544 0.004937 -0.043071 0.359561 -0.042832 0.004640 22 H 0.004414 -0.041315 0.359459 -0.042995 0.004579 0.000622 23 H -0.056003 0.357289 -0.043016 0.004697 0.000367 0.005541 24 C -0.039475 -0.001931 0.000029 0.000001 -0.000073 0.000155 25 C -0.002408 -0.001740 0.000048 0.000002 -0.000002 0.000013 26 C -0.000077 -0.000054 -0.000001 0.000000 -0.000000 0.000003 27 C 0.000005 0.000001 -0.000000 -0.000000 0.000000 0.000000 28 C -0.000095 -0.000009 -0.000000 0.000000 -0.000000 -0.000007 29 C -0.002841 -0.000104 -0.000002 0.000000 -0.000006 -0.000032 30 H -0.000246 -0.000005 0.000001 0.000000 0.000002 0.000014 31 H 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 33 H 0.000000 0.000004 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000030 -0.000837 0.000026 -0.000000 0.000000 -0.000001 35 O -0.049489 0.000338 -0.000023 -0.000004 0.000452 0.001402 19 20 21 22 23 24 1 P -0.002720 -0.000068 0.000014 -0.000004 -0.002123 0.206987 2 C 0.000171 0.000001 0.000000 -0.000000 0.001185 -0.040540 3 C -0.000003 -0.000000 0.000000 -0.000000 -0.000133 -0.001700 4 C 0.000000 0.000000 -0.000000 0.000000 0.000003 0.000257 5 C -0.000000 0.000000 0.000000 0.000000 -0.000002 0.000010 6 C 0.000000 -0.000000 0.000000 -0.000000 0.000007 -0.000114 7 C -0.000044 -0.000000 -0.000000 -0.000003 0.000426 0.000373 8 H -0.000057 -0.000001 0.000000 -0.000002 -0.000320 0.000135 9 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001 12 H -0.000000 -0.000000 0.000000 -0.000000 -0.000005 0.006113 13 C -0.046224 0.004699 0.000544 0.004414 -0.056003 -0.039475 14 C 0.005978 0.000737 0.004937 -0.041315 0.357289 -0.001931 15 C 0.000224 0.004531 -0.043071 0.359459 -0.043016 0.000029 16 C 0.004219 -0.044323 0.359561 -0.042995 0.004697 0.000001 17 C -0.042870 0.360813 -0.042832 0.004579 0.000367 -0.000073 18 C 0.358259 -0.041791 0.004640 0.000622 0.005541 0.000155 19 H 0.533682 -0.004714 -0.000150 0.000015 -0.000144 0.000174 20 H -0.004714 0.587878 -0.005614 -0.000174 0.000017 0.000001 21 H -0.000150 -0.005614 0.591590 -0.005522 -0.000175 0.000000 22 H 0.000015 -0.000174 -0.005522 0.591831 -0.005635 0.000001 23 H -0.000144 0.000017 -0.000175 -0.005635 0.593561 0.000795 24 C 0.000174 0.000001 0.000000 0.000001 0.000795 5.236378 25 C -0.000003 0.000000 0.000000 -0.000000 0.003841 0.468230 26 C 0.000000 0.000000 0.000000 0.000000 0.000309 -0.024436 27 C 0.000000 -0.000000 0.000000 -0.000000 -0.000005 -0.036891 28 C 0.000000 0.000000 -0.000000 0.000000 -0.000007 -0.035872 29 C -0.000004 0.000000 -0.000000 0.000000 0.000027 0.522327 30 H -0.000010 -0.000000 0.000000 -0.000000 -0.000005 -0.048187 31 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.004719 32 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000524 33 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000011 0.004381 34 H -0.000000 0.000000 0.000000 -0.000002 0.002169 -0.056253 35 O 0.013036 0.000002 0.000000 0.000000 0.000013 -0.048296 25 26 27 28 29 30 1 P -0.018243 -0.000138 -0.000387 0.006464 -0.021335 -0.000818 2 C -0.000622 0.000248 0.000008 -0.000060 0.001835 0.000262 3 C -0.002043 -0.000011 0.000005 -0.000018 0.000132 -0.000012 4 C -0.000048 0.000000 -0.000000 -0.000000 0.000004 0.000000 5 C 0.000003 -0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 C 0.000001 0.000004 -0.000000 0.000000 -0.000022 0.000000 8 H -0.000021 0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H 0.001406 -0.000039 -0.000024 0.000004 0.000093 -0.000028 13 C -0.002408 -0.000077 0.000005 -0.000095 -0.002841 -0.000246 14 C -0.001740 -0.000054 0.000001 -0.000009 -0.000104 -0.000005 15 C 0.000048 -0.000001 -0.000000 -0.000000 -0.000002 0.000001 16 C 0.000002 0.000000 -0.000000 0.000000 0.000000 0.000000 17 C -0.000002 -0.000000 0.000000 -0.000000 -0.000006 0.000002 18 C 0.000013 0.000003 0.000000 -0.000007 -0.000032 0.000014 19 H -0.000003 0.000000 0.000000 0.000000 -0.000004 -0.000010 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.003841 0.000309 -0.000005 -0.000007 0.000027 -0.000005 24 C 0.468230 -0.024436 -0.036891 -0.035872 0.522327 -0.048187 25 C 4.968787 0.516122 -0.029744 -0.046303 -0.022085 0.006053 26 C 0.516122 4.877748 0.547770 -0.028715 -0.043402 0.000248 27 C -0.029744 0.547770 4.847798 0.542874 -0.026390 0.004275 28 C -0.046303 -0.028715 0.542874 4.903964 0.501301 -0.042728 29 C -0.022085 -0.043402 -0.026390 0.501301 4.924371 0.358291 30 H 0.006053 0.000248 0.004275 -0.042728 0.358291 0.539561 31 H 0.000751 0.004502 -0.044233 0.360528 -0.041496 -0.004835 32 H 0.004980 -0.043163 0.359634 -0.042929 0.004679 -0.000152 33 H -0.041555 0.359343 -0.042644 0.004568 0.000635 0.000015 34 H 0.358936 -0.041707 0.004485 0.000406 0.005466 -0.000142 35 O 0.000335 -0.000021 -0.000003 0.000372 0.002410 0.011321 31 32 33 34 35 1 P -0.000093 0.000014 -0.000010 -0.003241 0.606240 2 C 0.000000 0.000000 -0.000002 0.006382 -0.037653 3 C 0.000000 0.000000 -0.000002 0.002238 -0.001711 4 C 0.000000 0.000000 -0.000000 0.000016 -0.000027 5 C -0.000000 0.000000 -0.000000 -0.000022 -0.000001 6 C 0.000000 -0.000000 0.000000 0.000018 -0.000031 7 C -0.000000 0.000000 -0.000000 0.000011 -0.001305 8 H -0.000000 0.000000 -0.000000 -0.000021 -0.000017 9 H -0.000000 0.000000 -0.000000 -0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000003 0.000000 12 H -0.000000 0.000000 -0.000002 -0.000365 -0.000149 13 C 0.000001 0.000000 0.000000 -0.000030 -0.049489 14 C 0.000000 -0.000000 0.000004 -0.000837 0.000338 15 C 0.000000 -0.000000 0.000000 0.000026 -0.000023 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000004 17 C 0.000000 -0.000000 0.000000 0.000000 0.000452 18 C -0.000000 0.000000 -0.000000 -0.000001 0.001402 19 H -0.000000 0.000000 -0.000000 -0.000000 0.013036 20 H -0.000000 0.000000 -0.000000 0.000000 0.000002 21 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000002 0.000000 23 H 0.000000 -0.000000 -0.000011 0.002169 0.000013 24 C 0.004719 0.000524 0.004381 -0.056253 -0.048296 25 C 0.000751 0.004980 -0.041555 0.358936 0.000335 26 C 0.004502 -0.043163 0.359343 -0.041707 -0.000021 27 C -0.044233 0.359634 -0.042644 0.004485 -0.000003 28 C 0.360528 -0.042929 0.004568 0.000406 0.000372 29 C -0.041496 0.004679 0.000635 0.005466 0.002410 30 H -0.004835 -0.000152 0.000015 -0.000142 0.011321 31 H 0.587665 -0.005606 -0.000175 0.000018 0.000001 32 H -0.005606 0.591550 -0.005567 -0.000174 0.000000 33 H -0.000175 -0.005567 0.591747 -0.005419 0.000000 34 H 0.000018 -0.000174 -0.005419 0.585135 0.000021 35 O 0.000001 0.000000 0.000000 0.000021 8.072594 Mulliken charges: 1 1 P 0.833293 2 C -0.104933 3 C -0.162774 4 C -0.123566 5 C -0.126686 6 C -0.121325 7 C -0.169540 8 H 0.152225 9 H 0.136849 10 H 0.137244 11 H 0.137912 12 H 0.155465 13 C -0.117339 14 C -0.152040 15 C -0.124807 16 C -0.126992 17 C -0.124660 18 C -0.163862 19 H 0.181183 20 H 0.138007 21 H 0.136076 22 H 0.134733 23 H 0.137336 24 C -0.117823 25 C -0.164690 26 C -0.124532 27 C -0.126534 28 C -0.123738 29 C -0.163851 30 H 0.177124 31 H 0.138254 32 H 0.136210 33 H 0.134695 34 H 0.142892 35 O -0.569808 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.833293 2 C -0.104933 3 C -0.007309 4 C 0.014345 5 C 0.010558 6 C 0.015524 7 C -0.017315 13 C -0.117339 14 C -0.014704 15 C 0.009927 16 C 0.009084 17 C 0.013347 18 C 0.017321 24 C -0.117823 25 C -0.021798 26 C 0.010164 27 C 0.009676 28 C 0.014516 29 C 0.013273 35 O -0.569808 APT charges: 1 1 P 1.964954 2 C -0.397578 3 C -0.017005 4 C -0.032027 5 C 0.009658 6 C -0.032412 7 C -0.022421 8 H 0.044050 9 H 0.009370 10 H 0.012983 11 H 0.009426 12 H 0.043405 13 C -0.372277 14 C -0.042695 15 C -0.030890 16 C 0.011538 17 C -0.003976 18 C -0.042116 19 H 0.080986 20 H 0.008039 21 H 0.012616 22 H 0.009461 23 H 0.036032 24 C -0.377192 25 C -0.044667 26 C -0.030280 27 C 0.009804 28 C -0.004248 29 C -0.043168 30 H 0.075640 31 H 0.007754 32 H 0.012488 33 H 0.009841 34 H 0.032978 35 O -0.908073 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.964954 2 C -0.397578 3 C 0.026400 4 C -0.022601 5 C 0.022641 6 C -0.023042 7 C 0.021629 13 C -0.372277 14 C -0.006663 15 C -0.021429 16 C 0.024154 17 C 0.004063 18 C 0.038870 24 C -0.377192 25 C -0.011688 26 C -0.020439 27 C 0.022292 28 C 0.003506 29 C 0.032472 35 O -0.908073 Electronic spatial extent (au): = 5737.5157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1420 Y= -0.2363 Z= -4.1773 Tot= 4.1864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.9168 YY= -110.4307 ZZ= -127.0449 XY= -0.5724 XZ= 0.5952 YZ= 2.8755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5474 YY= 4.0334 ZZ= -12.5808 XY= -0.5724 XZ= 0.5952 YZ= 2.8755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.2603 YYY= -33.2601 ZZZ= -29.4110 XYY= -32.1092 XXY= 21.3273 XXZ= -2.4225 XZZ= 5.2258 YZZ= 15.6400 YYZ= -2.4295 XYZ= 2.3493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3284.8085 YYYY= -3142.7633 ZZZZ= -980.1795 XXXY= 66.4756 XXXZ= 18.7321 YYYX= -58.2483 YYYZ= 100.9896 ZZZX= 6.5066 ZZZY= -5.3517 XXYY= -1029.7781 XXZZ= -681.8515 YYZZ= -729.1147 XXYZ= -24.0683 YYXZ= -4.7588 ZZXY= -10.8796 N-N= 1.570545148844D+03 E-N=-5.738369005158D+03 KE= 1.102730493871D+03 Exact polarizability: 230.904 -4.648 203.263 4.289 17.352 164.611 Approx polarizability: 347.790 -9.556 289.805 10.632 40.894 310.753 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 --- -1.9761 -0.5541 -0.0003 0.0005 0.0021 1.8053 Low frequencies --- 11.7051 34.6605 41.4872 Diagonal vibrational polarizability: 27.3834153 34.5119659 10.8936451 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 -- 11.6959 34.6603 41.4861 Red. masses -- 3.7651 3.9996 4.5944 Frc consts -- 0.0003 0.0028 0.0047 IR Inten -- 0.0055 0.0359 0.1922 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.01 0.01 0.02 -0.03 0.01 -0.04 -0.05 0.02 2 6 0.00 0.01 0.01 -0.01 -0.03 -0.00 -0.01 -0.05 0.00 3 6 0.03 -0.04 0.16 0.00 -0.04 0.14 -0.01 -0.07 -0.07 4 6 0.03 -0.04 0.16 -0.04 -0.02 0.12 0.02 -0.07 -0.07 5 6 -0.00 0.01 0.00 -0.09 0.00 -0.03 0.06 -0.07 -0.00 6 6 -0.03 0.06 -0.15 -0.10 0.01 -0.17 0.06 -0.05 0.07 7 6 -0.03 0.06 -0.14 -0.06 -0.00 -0.15 0.02 -0.05 0.07 8 1 -0.05 0.10 -0.26 -0.07 0.00 -0.26 0.02 -0.03 0.12 9 1 -0.05 0.10 -0.27 -0.14 0.03 -0.29 0.09 -0.05 0.12 10 1 -0.00 0.01 -0.00 -0.12 0.02 -0.05 0.09 -0.08 -0.00 11 1 0.05 -0.08 0.27 -0.02 -0.03 0.23 0.02 -0.08 -0.13 12 1 0.06 -0.08 0.28 0.05 -0.05 0.25 -0.04 -0.07 -0.12 13 6 0.00 0.02 0.02 0.01 -0.02 0.01 -0.05 -0.02 0.01 14 6 -0.03 0.16 0.03 0.06 -0.14 0.01 -0.09 0.03 0.01 15 6 -0.02 0.15 0.04 0.04 -0.08 0.02 -0.11 0.09 -0.00 16 6 0.02 -0.02 0.04 -0.02 0.11 0.03 -0.10 0.11 -0.02 17 6 0.05 -0.16 0.03 -0.06 0.23 0.04 -0.07 0.06 -0.02 18 6 0.04 -0.14 0.02 -0.04 0.17 0.03 -0.04 -0.00 -0.00 19 1 0.06 -0.25 0.02 -0.07 0.25 0.03 -0.02 -0.04 -0.00 20 1 0.08 -0.28 0.03 -0.11 0.38 0.05 -0.06 0.07 -0.03 21 1 0.03 -0.03 0.05 -0.03 0.16 0.04 -0.12 0.16 -0.03 22 1 -0.04 0.26 0.05 0.07 -0.18 0.01 -0.14 0.13 -0.00 23 1 -0.06 0.30 0.03 0.10 -0.29 -0.01 -0.10 0.02 0.03 24 6 -0.00 -0.00 -0.02 0.03 -0.02 0.00 -0.01 -0.02 0.02 25 6 -0.04 -0.07 0.01 0.02 -0.03 0.01 -0.10 -0.07 0.06 26 6 -0.04 -0.08 -0.02 0.04 -0.02 -0.01 -0.02 -0.00 0.03 27 6 -0.01 -0.03 -0.06 0.06 -0.00 -0.02 0.16 0.12 -0.03 28 6 0.03 0.03 -0.09 0.06 0.01 -0.02 0.25 0.17 -0.07 29 6 0.03 0.05 -0.06 0.05 -0.00 -0.01 0.16 0.10 -0.05 30 1 0.06 0.10 -0.08 0.05 0.00 -0.01 0.22 0.14 -0.07 31 1 0.06 0.07 -0.12 0.08 0.02 -0.04 0.38 0.26 -0.13 32 1 -0.01 -0.04 -0.08 0.07 0.00 -0.03 0.22 0.17 -0.06 33 1 -0.07 -0.13 0.00 0.04 -0.03 -0.00 -0.09 -0.04 0.07 34 1 -0.07 -0.11 0.05 0.01 -0.05 0.02 -0.22 -0.15 0.11 35 8 -0.02 0.01 0.01 0.01 -0.04 0.01 -0.03 -0.07 0.02 4 5 6 A A A Frequencies -- 56.1874 64.1532 72.7479 Red. masses -- 4.4791 4.8316 4.9793 Frc consts -- 0.0083 0.0117 0.0155 IR Inten -- 0.2115 0.2683 0.5517 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.04 -0.03 -0.07 0.01 -0.03 -0.01 0.00 0.13 2 6 -0.02 -0.04 -0.02 -0.00 -0.00 -0.04 0.01 -0.00 0.12 3 6 -0.03 -0.02 0.03 0.05 -0.11 0.06 0.02 -0.01 0.06 4 6 -0.05 -0.03 0.11 0.13 -0.15 0.13 0.02 0.02 -0.07 5 6 -0.07 -0.07 0.14 0.17 -0.08 0.08 0.03 0.08 -0.16 6 6 -0.07 -0.09 0.08 0.13 0.03 -0.04 0.03 0.09 -0.09 7 6 -0.04 -0.08 0.00 0.04 0.07 -0.09 0.02 0.05 0.05 8 1 -0.04 -0.09 -0.03 0.01 0.15 -0.17 0.02 0.06 0.08 9 1 -0.09 -0.12 0.10 0.16 0.09 -0.07 0.03 0.13 -0.15 10 1 -0.09 -0.09 0.20 0.24 -0.11 0.14 0.03 0.11 -0.28 11 1 -0.05 -0.01 0.15 0.17 -0.24 0.21 0.02 0.01 -0.12 12 1 -0.01 0.02 0.01 0.02 -0.17 0.10 0.01 -0.05 0.11 13 6 0.00 -0.02 -0.03 -0.06 0.01 -0.02 -0.04 0.00 0.06 14 6 -0.02 0.11 -0.03 -0.03 -0.06 -0.02 -0.13 -0.02 0.04 15 6 -0.04 0.21 -0.01 0.00 -0.14 -0.01 -0.16 -0.05 -0.05 16 6 -0.04 0.17 -0.00 -0.01 -0.14 0.00 -0.10 -0.05 -0.12 17 6 -0.01 0.03 -0.01 -0.05 -0.06 0.00 -0.01 -0.02 -0.11 18 6 0.01 -0.06 -0.03 -0.07 0.02 -0.01 0.02 0.00 -0.02 19 1 0.03 -0.15 -0.03 -0.10 0.06 -0.01 0.09 0.02 -0.00 20 1 -0.01 -0.00 -0.01 -0.05 -0.06 0.01 0.04 -0.03 -0.17 21 1 -0.06 0.25 0.01 0.01 -0.21 0.01 -0.12 -0.07 -0.19 22 1 -0.06 0.32 -0.00 0.03 -0.20 -0.01 -0.23 -0.07 -0.06 23 1 -0.02 0.15 -0.03 -0.02 -0.07 -0.03 -0.18 -0.02 0.10 24 6 0.02 -0.02 -0.02 -0.06 0.04 -0.01 -0.01 -0.03 0.08 25 6 0.14 0.09 -0.08 -0.01 0.13 -0.04 0.13 -0.02 0.02 26 6 0.18 0.13 -0.08 0.04 0.20 -0.02 0.20 -0.00 -0.08 27 6 0.09 0.05 -0.02 0.05 0.17 0.03 0.12 -0.01 -0.12 28 6 -0.03 -0.07 0.04 -0.01 0.06 0.06 -0.04 -0.03 -0.06 29 6 -0.07 -0.11 0.04 -0.06 -0.00 0.04 -0.10 -0.04 0.04 30 1 -0.15 -0.19 0.08 -0.09 -0.08 0.06 -0.20 -0.05 0.08 31 1 -0.10 -0.14 0.09 -0.01 0.03 0.10 -0.11 -0.04 -0.09 32 1 0.13 0.08 -0.02 0.09 0.22 0.04 0.18 0.01 -0.20 33 1 0.28 0.22 -0.13 0.08 0.28 -0.04 0.32 0.01 -0.13 34 1 0.20 0.14 -0.13 -0.02 0.16 -0.08 0.19 -0.02 0.05 35 8 0.02 -0.06 -0.03 -0.09 -0.01 -0.03 0.00 0.04 0.12 7 8 9 A A A Frequencies -- 158.0332 170.8769 190.6320 Red. masses -- 5.8215 5.1803 5.0598 Frc consts -- 0.0857 0.0891 0.1083 IR Inten -- 3.7062 1.6550 5.1836 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.01 0.01 2 6 -0.00 -0.10 0.22 0.03 -0.02 0.03 -0.16 0.04 -0.00 3 6 -0.00 -0.12 0.17 0.02 0.01 0.03 -0.13 -0.06 -0.03 4 6 -0.00 -0.06 -0.04 -0.02 0.03 -0.01 -0.00 -0.10 -0.02 5 6 -0.01 0.01 -0.18 -0.04 0.01 -0.03 0.08 -0.03 0.01 6 6 0.01 0.00 -0.04 -0.03 -0.03 0.00 0.04 0.09 0.01 7 6 0.01 -0.06 0.17 0.02 -0.04 0.03 -0.09 0.12 0.01 8 1 0.01 -0.05 0.23 0.02 -0.07 0.04 -0.12 0.20 0.03 9 1 0.01 0.05 -0.11 -0.04 -0.04 -0.01 0.11 0.16 0.03 10 1 -0.02 0.08 -0.39 -0.07 0.03 -0.07 0.17 -0.05 0.02 11 1 -0.01 -0.06 -0.12 -0.03 0.06 -0.03 0.03 -0.20 -0.04 12 1 -0.01 -0.16 0.23 0.04 0.02 0.03 -0.20 -0.13 -0.05 13 6 0.01 -0.12 -0.07 -0.08 0.15 -0.12 -0.01 -0.14 -0.11 14 6 0.05 -0.07 -0.06 0.03 0.15 -0.11 0.06 -0.11 -0.10 15 6 0.04 0.05 0.00 0.11 0.01 -0.01 0.06 0.02 -0.01 16 6 -0.00 0.09 0.05 0.08 -0.10 0.07 -0.01 0.10 0.06 17 6 -0.03 -0.01 0.03 -0.05 -0.02 0.05 -0.06 -0.02 0.03 18 6 -0.02 -0.11 -0.03 -0.12 0.11 -0.05 -0.05 -0.14 -0.05 19 1 -0.06 -0.13 -0.04 -0.22 0.13 -0.06 -0.11 -0.19 -0.07 20 1 -0.07 0.01 0.07 -0.09 -0.08 0.12 -0.11 0.01 0.09 21 1 -0.02 0.20 0.09 0.15 -0.24 0.13 -0.03 0.24 0.12 22 1 0.07 0.11 0.01 0.21 -0.02 0.00 0.11 0.08 0.00 23 1 0.08 -0.09 -0.09 0.07 0.21 -0.17 0.12 -0.15 -0.15 24 6 -0.01 -0.04 -0.11 -0.17 -0.13 0.10 0.02 0.11 0.11 25 6 -0.06 0.03 -0.10 -0.13 -0.12 0.09 0.08 0.03 0.10 26 6 -0.06 0.09 -0.00 0.03 -0.01 -0.00 0.06 -0.05 0.01 27 6 -0.01 0.06 0.07 0.13 0.08 -0.07 -0.04 -0.04 -0.05 28 6 0.04 -0.03 0.06 0.01 0.01 -0.01 -0.08 0.06 -0.05 29 6 0.04 -0.07 -0.03 -0.14 -0.09 0.08 -0.04 0.14 0.04 30 1 0.09 -0.15 -0.05 -0.17 -0.11 0.09 -0.07 0.23 0.05 31 1 0.09 -0.05 0.12 0.07 0.06 -0.06 -0.14 0.08 -0.11 32 1 -0.01 0.09 0.14 0.30 0.19 -0.15 -0.07 -0.11 -0.11 33 1 -0.10 0.16 0.01 0.09 0.02 -0.03 0.10 -0.13 0.00 34 1 -0.09 0.07 -0.16 -0.17 -0.16 0.12 0.14 0.01 0.16 35 8 0.01 0.33 -0.04 0.21 0.01 -0.02 0.23 -0.03 0.01 10 11 12 A A A Frequencies -- 240.6033 247.2275 264.6864 Red. masses -- 4.6485 6.0354 5.5573 Frc consts -- 0.1585 0.2173 0.2294 IR Inten -- 0.6249 1.1253 2.8642 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 0.00 0.04 -0.03 0.03 0.01 2 6 -0.05 -0.06 0.07 -0.02 -0.09 0.04 -0.20 0.04 -0.04 3 6 -0.04 -0.12 0.06 -0.01 -0.15 0.03 -0.19 -0.06 -0.13 4 6 -0.02 -0.11 -0.02 -0.02 -0.14 -0.03 -0.05 -0.13 -0.05 5 6 -0.02 -0.07 -0.09 -0.05 -0.13 -0.09 0.05 -0.09 0.08 6 6 -0.02 -0.05 0.00 -0.04 -0.12 -0.02 -0.02 0.06 -0.01 7 6 -0.04 -0.06 0.08 -0.04 -0.13 0.04 -0.16 0.11 -0.07 8 1 -0.04 -0.06 0.11 -0.03 -0.16 0.06 -0.19 0.20 -0.09 9 1 0.00 -0.02 -0.01 -0.03 -0.10 -0.03 0.06 0.14 0.01 10 1 -0.01 -0.04 -0.18 -0.06 -0.10 -0.17 0.16 -0.16 0.20 11 1 -0.02 -0.12 -0.05 -0.03 -0.12 -0.04 -0.02 -0.22 -0.06 12 1 -0.07 -0.16 0.09 -0.03 -0.18 0.06 -0.28 -0.12 -0.21 13 6 -0.07 0.14 -0.03 0.12 0.03 0.08 0.05 0.05 0.05 14 6 -0.06 0.19 -0.03 0.11 0.02 0.07 0.04 0.08 0.04 15 6 0.00 0.01 -0.01 0.09 0.02 -0.01 0.04 0.02 -0.01 16 6 0.03 -0.15 0.01 0.14 0.05 -0.09 0.09 -0.03 -0.05 17 6 -0.05 0.02 0.01 0.19 0.06 -0.08 0.10 0.05 -0.05 18 6 -0.10 0.17 -0.01 0.20 0.05 -0.00 0.09 0.10 0.00 19 1 -0.14 0.21 -0.02 0.30 0.07 0.02 0.13 0.15 0.01 20 1 -0.05 -0.02 0.03 0.22 0.07 -0.11 0.11 0.05 -0.06 21 1 0.10 -0.35 0.02 0.12 0.05 -0.14 0.11 -0.11 -0.09 22 1 0.04 -0.03 -0.01 0.01 0.00 -0.03 -0.00 0.00 -0.01 23 1 -0.06 0.28 -0.04 0.09 0.02 0.09 0.02 0.12 0.06 24 6 0.13 0.09 -0.03 -0.09 0.08 0.06 0.01 -0.08 -0.00 25 6 0.17 0.09 -0.04 -0.10 0.07 0.06 0.00 -0.11 0.01 26 6 0.05 -0.01 0.00 -0.07 0.07 -0.02 0.05 -0.07 0.03 27 6 -0.09 -0.11 0.06 -0.08 0.13 -0.10 0.13 -0.05 0.04 28 6 0.02 0.00 0.00 -0.14 0.12 -0.07 0.08 -0.09 0.07 29 6 0.15 0.11 -0.04 -0.16 0.11 0.00 0.04 -0.12 0.05 30 1 0.18 0.15 -0.06 -0.22 0.17 0.02 0.05 -0.19 0.05 31 1 -0.03 -0.02 0.01 -0.14 0.14 -0.10 0.10 -0.09 0.07 32 1 -0.25 -0.23 0.12 -0.03 0.14 -0.16 0.18 0.00 0.04 33 1 0.03 -0.04 0.02 -0.02 0.02 -0.03 0.03 -0.03 0.03 34 1 0.23 0.12 -0.05 -0.11 0.05 0.08 -0.02 -0.13 0.03 35 8 0.03 -0.05 0.00 -0.03 -0.06 0.05 -0.08 0.22 0.00 13 14 15 A A A Frequencies -- 278.3204 301.6981 393.5692 Red. masses -- 6.8862 6.8916 6.0661 Frc consts -- 0.3143 0.3696 0.5536 IR Inten -- 5.0466 2.3453 3.7204 Atom AN X Y Z X Y Z X Y Z 1 15 0.05 0.05 0.03 0.06 -0.03 0.00 -0.03 -0.08 0.21 2 6 0.12 -0.06 -0.11 -0.10 0.02 0.03 0.06 -0.05 0.12 3 6 0.10 -0.02 -0.17 -0.09 -0.00 -0.00 0.01 0.06 -0.12 4 6 0.01 -0.05 -0.05 -0.02 -0.03 0.01 -0.00 0.04 -0.04 5 6 -0.05 -0.18 0.07 0.04 0.02 0.01 0.02 -0.04 0.16 6 6 -0.05 -0.18 -0.09 0.01 0.08 0.01 -0.02 0.03 -0.11 7 6 0.03 -0.15 -0.20 -0.06 0.08 0.03 0.02 0.01 -0.08 8 1 0.05 -0.23 -0.30 -0.08 0.14 0.06 0.01 0.03 -0.16 9 1 -0.09 -0.23 -0.09 0.04 0.13 -0.01 -0.06 0.05 -0.23 10 1 -0.09 -0.22 0.24 0.09 0.01 0.02 0.04 -0.10 0.35 11 1 -0.01 0.04 0.00 0.00 -0.09 -0.00 -0.02 0.08 -0.10 12 1 0.11 0.03 -0.24 -0.13 -0.03 -0.03 -0.01 0.12 -0.27 13 6 -0.02 -0.00 0.07 0.04 0.01 0.15 -0.06 -0.02 -0.09 14 6 -0.10 -0.03 0.07 -0.08 0.01 0.16 0.06 0.02 -0.11 15 6 -0.12 -0.02 0.05 -0.11 -0.04 0.06 0.11 0.03 -0.03 16 6 -0.11 -0.03 0.04 -0.06 -0.05 -0.00 0.10 0.02 -0.01 17 6 -0.06 -0.03 0.05 0.03 0.03 0.02 -0.01 0.00 -0.03 18 6 -0.04 -0.01 0.08 0.07 0.05 0.12 -0.05 -0.01 -0.12 19 1 -0.06 0.01 0.08 0.11 0.06 0.13 -0.05 -0.01 -0.12 20 1 -0.03 -0.03 0.02 0.09 0.06 -0.05 -0.08 -0.02 0.05 21 1 -0.12 -0.03 0.02 -0.07 -0.10 -0.08 0.12 0.02 0.05 22 1 -0.13 -0.01 0.05 -0.18 -0.06 0.05 0.14 0.04 -0.03 23 1 -0.13 -0.04 0.12 -0.14 0.02 0.24 0.13 0.05 -0.19 24 6 0.01 0.06 0.05 -0.02 -0.08 -0.17 -0.06 -0.11 -0.03 25 6 0.04 0.04 0.05 -0.12 0.03 -0.18 0.01 0.07 -0.11 26 6 0.02 0.00 0.01 -0.11 0.12 -0.08 -0.05 0.09 -0.04 27 6 -0.04 -0.00 -0.01 -0.07 0.08 -0.01 -0.13 0.01 0.03 28 6 -0.04 0.05 -0.02 0.00 -0.04 -0.03 0.05 0.03 -0.05 29 6 -0.01 0.09 0.02 0.02 -0.10 -0.14 0.03 -0.03 -0.10 30 1 -0.01 0.14 0.01 0.06 -0.13 -0.16 0.06 0.00 -0.12 31 1 -0.07 0.05 -0.04 0.06 -0.09 0.07 0.17 0.05 -0.02 32 1 -0.07 -0.05 -0.03 -0.06 0.13 0.07 -0.22 -0.04 0.11 33 1 0.05 -0.03 0.00 -0.14 0.19 -0.08 -0.04 0.12 -0.05 34 1 0.07 0.04 0.07 -0.19 0.07 -0.27 0.04 0.16 -0.22 35 8 0.19 0.34 0.00 0.39 -0.11 0.00 -0.01 0.00 0.23 16 17 18 A A A Frequencies -- 405.8551 411.4078 413.9114 Red. masses -- 2.9237 2.9417 2.9760 Frc consts -- 0.2837 0.2934 0.3004 IR Inten -- 0.0250 0.3542 0.2330 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 2 6 -0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.01 3 6 -0.03 0.04 -0.13 0.02 -0.04 0.11 -0.01 0.02 -0.06 4 6 0.03 -0.05 0.16 -0.02 0.04 -0.12 0.01 -0.01 0.06 5 6 -0.00 0.01 -0.02 0.00 0.00 0.01 -0.00 0.01 0.00 6 6 -0.03 0.05 -0.14 0.02 -0.03 0.11 -0.01 0.02 -0.06 7 6 0.03 -0.05 0.16 -0.02 0.05 -0.12 0.02 -0.02 0.06 8 1 0.06 -0.12 0.35 -0.05 0.09 -0.25 0.03 -0.05 0.13 9 1 -0.05 0.10 -0.29 0.05 -0.07 0.23 -0.03 0.04 -0.12 10 1 -0.01 0.02 -0.05 0.01 -0.00 0.02 -0.00 0.01 0.00 11 1 0.06 -0.11 0.33 -0.05 0.08 -0.24 0.02 -0.04 0.13 12 1 -0.06 0.10 -0.30 0.04 -0.08 0.25 -0.02 0.05 -0.13 13 6 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.03 -0.11 0.00 0.05 -0.16 -0.01 0.01 -0.03 -0.01 15 6 -0.04 0.11 0.01 -0.04 0.17 0.01 0.00 0.03 0.00 16 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 17 6 0.03 -0.11 -0.01 0.05 -0.16 -0.01 0.01 -0.03 -0.00 18 6 -0.03 0.12 0.01 -0.05 0.17 0.01 -0.01 0.03 -0.01 19 1 -0.06 0.24 0.02 -0.10 0.36 0.01 -0.02 0.07 -0.00 20 1 0.08 -0.25 -0.02 0.10 -0.35 -0.02 0.02 -0.07 -0.00 21 1 0.00 -0.02 -0.01 0.01 -0.03 -0.00 0.01 0.00 0.00 22 1 -0.07 0.23 0.01 -0.09 0.34 0.02 -0.01 0.07 0.00 23 1 0.07 -0.26 -0.00 0.11 -0.37 -0.02 0.03 -0.07 -0.01 24 6 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 25 6 0.06 0.04 -0.02 -0.01 -0.00 -0.00 -0.15 -0.11 0.07 26 6 -0.05 -0.04 0.03 0.01 0.01 -0.01 0.15 0.11 -0.07 27 6 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 28 6 0.05 0.04 -0.02 -0.00 -0.00 0.00 -0.14 -0.11 0.07 29 6 -0.05 -0.04 0.03 0.01 0.00 -0.01 0.15 0.12 -0.07 30 1 -0.11 -0.08 0.06 0.03 0.02 -0.02 0.33 0.26 -0.15 31 1 0.11 0.09 -0.06 -0.00 -0.01 0.01 -0.30 -0.23 0.15 32 1 0.00 -0.01 -0.00 -0.02 -0.00 0.01 -0.02 -0.01 0.01 33 1 -0.10 -0.09 0.05 0.02 0.03 -0.01 0.31 0.24 -0.15 34 1 0.13 0.09 -0.05 -0.01 -0.00 -0.01 -0.32 -0.24 0.16 35 8 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 452.6206 467.9461 514.0352 Red. masses -- 4.5136 5.2292 4.3942 Frc consts -- 0.5448 0.6746 0.6841 IR Inten -- 10.6032 14.5187 8.3870 Atom AN X Y Z X Y Z X Y Z 1 15 -0.09 0.12 0.01 0.11 0.14 0.07 0.02 -0.04 -0.11 2 6 0.00 0.05 -0.05 0.01 0.04 0.07 0.04 -0.14 0.31 3 6 0.03 -0.03 0.01 0.01 -0.03 -0.03 -0.04 0.01 0.01 4 6 0.01 -0.04 0.01 0.02 -0.05 -0.04 -0.04 0.05 -0.12 5 6 -0.03 -0.04 -0.06 -0.01 -0.11 0.01 0.05 -0.03 0.20 6 6 -0.03 -0.04 0.03 -0.05 -0.02 -0.03 -0.01 0.07 -0.13 7 6 -0.02 -0.02 0.00 -0.06 -0.01 0.01 0.01 0.01 0.02 8 1 0.00 -0.06 0.02 -0.05 -0.06 -0.04 -0.04 0.11 -0.18 9 1 -0.00 -0.04 0.08 -0.01 0.04 -0.07 -0.07 0.15 -0.42 10 1 -0.04 -0.03 -0.10 0.00 -0.12 0.04 0.08 -0.06 0.30 11 1 0.00 -0.02 0.06 -0.00 -0.01 -0.06 -0.08 0.11 -0.41 12 1 0.02 -0.07 0.05 -0.05 -0.07 -0.09 -0.07 0.10 -0.22 13 6 -0.09 0.28 0.03 -0.02 0.11 -0.06 -0.00 0.13 0.03 14 6 0.03 -0.06 0.02 -0.02 -0.03 -0.09 -0.01 -0.00 0.03 15 6 0.05 -0.12 0.00 0.00 -0.03 -0.03 -0.01 -0.06 -0.00 16 6 -0.03 0.21 -0.00 -0.07 0.06 0.04 -0.05 0.07 0.00 17 6 0.05 -0.11 -0.02 -0.03 -0.07 0.03 0.03 -0.05 0.01 18 6 0.03 -0.06 -0.01 -0.05 -0.01 -0.02 0.03 0.01 0.05 19 1 0.11 -0.24 -0.01 -0.10 -0.08 -0.03 0.04 -0.07 0.04 20 1 0.10 -0.31 -0.03 -0.02 -0.17 0.04 0.09 -0.15 -0.03 21 1 -0.09 0.39 -0.00 -0.07 0.12 0.07 -0.07 0.11 -0.01 22 1 0.08 -0.33 -0.01 0.09 -0.08 -0.02 0.01 -0.16 -0.01 23 1 0.09 -0.25 -0.00 0.00 -0.12 -0.09 -0.01 -0.10 0.06 24 6 -0.13 -0.08 0.01 0.23 0.14 -0.14 -0.01 0.02 0.04 25 6 0.03 -0.02 -0.07 -0.05 -0.04 -0.03 0.01 0.01 0.05 26 6 0.06 0.01 -0.04 -0.11 -0.05 0.04 0.02 -0.01 0.01 27 6 -0.03 -0.10 0.07 0.15 0.12 -0.06 -0.01 -0.01 -0.01 28 6 0.09 0.01 0.01 -0.09 -0.09 0.05 -0.01 0.02 -0.00 29 6 0.05 -0.01 -0.01 -0.01 -0.06 -0.03 -0.01 0.04 0.04 30 1 0.16 -0.01 -0.05 -0.15 -0.18 0.04 -0.01 0.06 0.04 31 1 0.16 0.07 -0.03 -0.24 -0.24 0.16 -0.03 0.04 -0.04 32 1 -0.11 -0.15 0.13 0.28 0.23 -0.10 -0.01 -0.03 -0.03 33 1 0.10 0.12 -0.07 -0.29 -0.15 0.12 0.05 -0.03 -0.00 34 1 0.12 0.03 -0.09 -0.23 -0.15 0.03 0.04 0.01 0.07 35 8 0.06 -0.04 0.02 -0.05 -0.09 0.10 -0.02 -0.03 -0.13 22 23 24 A A A Frequencies -- 548.5804 552.1667 631.0116 Red. masses -- 7.9002 5.9960 6.4346 Frc consts -- 1.4008 1.0771 1.5096 IR Inten -- 117.5655 143.3708 0.0437 Atom AN X Y Z X Y Z X Y Z 1 15 0.31 -0.11 0.01 0.09 0.23 -0.02 -0.01 0.01 -0.00 2 6 -0.09 0.03 -0.10 0.03 0.09 0.12 -0.02 0.01 0.01 3 6 -0.10 0.01 0.00 0.06 -0.02 -0.01 -0.02 0.04 0.02 4 6 -0.00 -0.04 0.04 0.05 -0.03 -0.06 0.05 0.03 -0.00 5 6 0.02 0.03 -0.07 -0.01 -0.14 0.02 0.02 -0.01 -0.00 6 6 0.03 0.01 0.05 -0.07 0.00 -0.04 0.02 -0.04 -0.02 7 6 -0.08 0.03 0.01 -0.09 0.00 0.04 -0.04 -0.03 -0.00 8 1 -0.08 0.05 0.12 -0.07 -0.06 -0.06 -0.05 -0.01 0.01 9 1 0.09 0.01 0.18 -0.02 0.11 -0.12 0.04 -0.02 -0.02 10 1 0.04 0.03 -0.10 -0.01 -0.15 0.04 -0.04 0.00 0.01 11 1 0.04 -0.15 0.13 0.01 0.08 -0.13 0.05 0.01 -0.02 12 1 -0.10 -0.04 0.08 -0.04 -0.08 -0.10 -0.04 0.02 0.01 13 6 0.06 0.18 -0.07 0.13 -0.18 -0.05 -0.05 -0.01 -0.09 14 6 -0.06 0.02 -0.11 -0.02 -0.04 -0.05 -0.20 -0.06 -0.08 15 6 -0.03 -0.08 -0.05 -0.06 0.08 -0.03 -0.10 -0.04 0.23 16 6 -0.14 0.05 0.07 -0.04 -0.14 0.03 0.05 0.01 0.09 17 6 0.00 -0.07 0.08 -0.03 0.09 0.05 0.22 0.06 0.09 18 6 -0.00 0.01 0.04 0.02 -0.03 0.04 0.09 0.03 -0.21 19 1 -0.09 -0.13 0.01 -0.10 0.10 0.03 0.00 0.01 -0.23 20 1 0.08 -0.21 0.02 -0.06 0.31 0.02 0.13 0.03 0.20 21 1 -0.15 0.09 0.08 -0.03 -0.18 0.03 -0.05 -0.01 -0.19 22 1 0.14 -0.21 -0.04 -0.05 0.31 -0.00 0.01 -0.00 0.25 23 1 -0.08 -0.12 -0.05 -0.10 0.11 0.01 -0.12 -0.03 -0.17 24 6 -0.02 -0.19 0.13 -0.19 -0.10 0.04 -0.01 0.07 0.08 25 6 -0.02 0.05 0.10 -0.03 -0.05 -0.04 -0.10 0.18 0.06 26 6 0.03 0.10 0.02 0.08 0.04 -0.05 -0.12 0.02 -0.22 27 6 -0.18 0.04 -0.03 -0.06 -0.10 0.07 0.01 -0.07 -0.08 28 6 0.02 0.03 -0.11 0.08 0.06 -0.00 0.11 -0.19 -0.07 29 6 -0.03 -0.04 -0.06 -0.02 -0.02 0.01 0.11 -0.02 0.20 30 1 -0.00 0.16 -0.09 0.13 0.03 -0.05 0.06 0.04 0.21 31 1 0.21 0.10 -0.10 0.24 0.19 -0.09 0.02 -0.14 -0.18 32 1 -0.20 0.03 -0.02 -0.10 -0.12 0.09 0.01 0.08 0.17 33 1 0.24 0.10 -0.06 0.21 0.21 -0.13 -0.07 -0.06 -0.23 34 1 0.00 0.16 -0.04 0.10 0.03 -0.08 -0.04 0.13 0.16 35 8 -0.16 0.07 0.01 -0.06 -0.12 0.00 -0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 632.4168 632.6270 693.6897 Red. masses -- 6.4368 6.4376 6.3350 Frc consts -- 1.5168 1.5180 1.7961 IR Inten -- 0.0273 0.2967 0.3594 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.04 2 6 0.01 -0.02 -0.01 -0.13 0.02 0.03 -0.03 -0.17 -0.02 3 6 0.01 -0.03 -0.01 -0.15 0.25 0.11 -0.15 -0.01 -0.01 4 6 -0.04 -0.02 -0.00 0.28 0.19 0.01 -0.14 -0.02 0.06 5 6 -0.01 0.01 0.01 0.14 -0.02 -0.03 0.03 0.18 0.01 6 6 -0.01 0.03 0.01 0.17 -0.27 -0.13 0.14 -0.07 -0.01 7 6 0.03 0.02 0.00 -0.25 -0.18 -0.01 0.12 -0.06 -0.08 8 1 0.04 0.01 -0.00 -0.30 -0.03 0.04 0.07 0.10 -0.07 9 1 -0.03 0.01 -0.00 0.29 -0.15 -0.10 -0.00 -0.23 -0.03 10 1 0.03 0.01 0.00 -0.26 0.05 0.07 0.02 0.20 -0.04 11 1 -0.04 -0.01 -0.01 0.33 0.04 -0.05 -0.08 -0.21 -0.01 12 1 0.02 -0.01 -0.01 -0.25 0.14 0.10 -0.05 0.13 -0.04 13 6 -0.04 -0.01 -0.09 -0.02 -0.00 0.01 0.16 0.05 -0.07 14 6 -0.20 -0.05 -0.08 0.01 0.01 0.02 -0.01 -0.00 -0.16 15 6 -0.10 -0.04 0.23 0.01 0.00 0.00 -0.02 0.01 -0.15 16 6 0.04 0.01 0.09 0.02 0.01 -0.01 -0.16 -0.05 0.07 17 6 0.22 0.06 0.09 -0.02 -0.00 -0.02 0.08 0.02 0.13 18 6 0.09 0.04 -0.21 -0.01 -0.00 0.00 0.09 0.02 0.10 19 1 0.00 0.01 -0.22 0.01 0.00 0.01 -0.07 -0.03 0.08 20 1 0.14 0.03 0.19 -0.02 -0.01 -0.01 0.20 0.07 -0.03 21 1 -0.06 -0.01 -0.19 0.02 0.01 0.00 -0.16 -0.05 0.07 22 1 0.01 -0.01 0.25 -0.02 -0.01 -0.00 0.19 0.07 -0.11 23 1 -0.12 -0.03 -0.17 0.02 0.01 0.01 -0.11 -0.03 -0.04 24 6 0.00 -0.05 -0.08 -0.01 -0.00 -0.03 -0.10 0.12 -0.07 25 6 0.11 -0.18 -0.07 0.03 -0.05 -0.03 -0.04 -0.05 -0.14 26 6 0.13 -0.03 0.21 0.03 -0.01 0.05 -0.02 -0.04 -0.15 27 6 -0.00 0.05 0.09 0.01 0.01 0.03 0.11 -0.12 0.07 28 6 -0.11 0.20 0.08 -0.03 0.05 0.03 -0.00 0.11 0.11 29 6 -0.12 0.03 -0.19 -0.03 0.01 -0.04 -0.03 0.09 0.10 30 1 -0.06 -0.06 -0.20 -0.01 -0.02 -0.05 0.02 -0.08 0.10 31 1 -0.04 0.16 0.18 -0.02 0.04 0.05 -0.15 0.15 -0.03 32 1 -0.01 -0.10 -0.17 0.01 -0.03 -0.04 0.07 -0.15 0.09 33 1 0.06 0.06 0.23 -0.00 0.02 0.05 -0.17 0.12 -0.11 34 1 0.03 -0.15 -0.15 0.01 -0.04 -0.04 0.00 -0.14 -0.01 35 8 -0.00 -0.00 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.08 28 29 30 A A A Frequencies -- 708.0473 708.7124 712.4745 Red. masses -- 2.3176 2.0805 2.4159 Frc consts -- 0.6846 0.6157 0.7225 IR Inten -- 13.3392 26.3473 23.2747 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 2 6 -0.01 -0.00 -0.04 -0.02 0.04 -0.13 -0.00 -0.02 -0.01 3 6 -0.01 -0.01 0.03 0.01 -0.03 0.09 -0.02 -0.00 0.00 4 6 -0.02 0.01 -0.04 -0.03 0.05 -0.14 -0.02 -0.00 0.00 5 6 0.01 0.01 0.03 0.02 -0.02 0.08 0.01 0.02 0.01 6 6 0.01 0.01 -0.05 -0.02 0.04 -0.14 0.02 -0.01 -0.01 7 6 0.01 -0.02 0.02 0.02 -0.03 0.09 0.02 -0.01 -0.00 8 1 0.03 -0.04 0.14 0.09 -0.15 0.46 0.01 0.01 -0.00 9 1 0.01 -0.03 0.03 0.03 -0.06 0.13 -0.00 -0.03 -0.02 10 1 0.03 -0.04 0.15 0.10 -0.17 0.52 0.01 0.02 0.00 11 1 -0.00 -0.03 0.03 0.02 -0.05 0.14 -0.01 -0.03 -0.01 12 1 0.02 -0.04 0.14 0.09 -0.15 0.47 -0.01 0.01 0.00 13 6 -0.02 0.13 -0.00 0.02 -0.03 -0.01 -0.05 0.06 0.02 14 6 0.02 -0.08 -0.02 -0.01 0.03 -0.01 0.02 -0.05 0.03 15 6 -0.04 0.14 -0.01 0.01 -0.04 -0.01 -0.02 0.07 0.03 16 6 0.01 -0.09 0.00 -0.02 0.02 0.01 0.04 -0.03 -0.01 17 6 -0.03 0.14 0.02 0.02 -0.04 0.01 -0.04 0.07 -0.02 18 6 0.04 -0.10 0.01 -0.00 0.03 0.01 -0.01 -0.06 -0.02 19 1 0.11 -0.40 -0.01 -0.03 0.10 0.01 0.08 -0.22 -0.02 20 1 0.04 -0.06 -0.01 0.01 0.02 -0.00 -0.03 -0.07 0.00 21 1 0.12 -0.48 -0.02 -0.04 0.12 0.01 0.11 -0.25 -0.02 22 1 0.05 -0.10 -0.02 0.01 0.02 -0.01 -0.02 -0.08 0.02 23 1 0.11 -0.45 -0.03 -0.04 0.11 0.00 0.08 -0.24 -0.00 24 6 -0.04 -0.05 0.03 0.01 0.02 -0.01 0.11 0.07 -0.05 25 6 0.04 0.03 -0.01 -0.01 -0.01 -0.01 -0.08 -0.06 0.05 26 6 -0.05 -0.04 0.04 0.01 0.01 -0.02 0.11 0.09 -0.04 27 6 0.03 0.04 -0.02 -0.00 -0.02 0.01 -0.08 -0.04 0.03 28 6 -0.05 -0.05 0.01 0.02 0.02 0.00 0.11 0.08 -0.06 29 6 0.04 0.02 -0.03 -0.01 -0.00 0.01 -0.08 -0.07 0.03 30 1 0.16 0.13 -0.08 -0.05 -0.04 0.03 -0.33 -0.26 0.15 31 1 0.03 -0.01 -0.00 -0.02 0.01 0.00 -0.05 -0.06 0.03 32 1 0.17 0.15 -0.09 -0.05 -0.05 0.03 -0.38 -0.27 0.17 33 1 0.04 0.01 -0.00 -0.03 0.00 -0.00 -0.06 -0.06 0.04 34 1 0.16 0.13 -0.08 -0.05 -0.05 0.02 -0.33 -0.24 0.17 35 8 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 728.3558 728.8934 760.7022 Red. masses -- 4.6703 4.5054 1.6217 Frc consts -- 1.4598 1.4103 0.5529 IR Inten -- 75.3143 76.9924 7.3174 Atom AN X Y Z X Y Z X Y Z 1 15 -0.09 0.13 -0.00 0.14 0.08 -0.00 0.03 -0.01 -0.01 2 6 -0.03 -0.10 -0.04 -0.03 -0.10 -0.04 0.01 -0.01 0.04 3 6 -0.10 -0.02 0.03 -0.12 -0.03 0.02 -0.01 0.01 -0.02 4 6 -0.11 -0.01 0.01 -0.14 -0.03 0.01 0.00 -0.00 -0.00 5 6 0.03 0.12 0.05 0.03 0.12 0.04 -0.00 0.00 -0.03 6 6 0.11 -0.07 -0.05 0.09 -0.04 -0.04 -0.01 0.01 0.00 7 6 0.10 -0.07 -0.02 0.09 -0.05 -0.03 -0.01 0.01 -0.02 8 1 0.06 0.05 -0.05 0.07 0.03 0.03 0.00 -0.01 0.05 9 1 -0.03 -0.17 -0.16 -0.01 -0.16 -0.04 0.03 -0.03 0.15 10 1 -0.00 0.14 -0.02 0.06 0.10 0.06 0.03 -0.05 0.12 11 1 -0.08 -0.13 -0.12 -0.09 -0.19 -0.04 0.03 -0.05 0.15 12 1 -0.04 0.07 -0.00 -0.04 0.05 0.05 0.00 -0.02 0.05 13 6 0.04 0.00 -0.02 -0.13 -0.04 0.05 -0.04 0.10 0.01 14 6 0.00 -0.03 -0.04 0.01 -0.01 0.15 0.02 -0.07 0.01 15 6 0.00 -0.03 -0.04 0.02 -0.01 0.15 0.00 -0.00 0.02 16 6 -0.03 -0.04 0.01 0.15 0.04 -0.06 0.04 -0.07 -0.01 17 6 0.04 -0.02 0.04 -0.12 -0.04 -0.13 -0.01 -0.00 -0.01 18 6 0.03 -0.00 0.03 -0.11 -0.02 -0.11 0.01 -0.05 -0.01 19 1 -0.07 0.19 0.03 0.02 0.07 -0.08 -0.02 0.09 -0.00 20 1 -0.00 0.29 0.00 -0.27 -0.01 0.04 -0.13 0.36 0.02 21 1 -0.13 0.28 0.02 0.13 0.13 -0.03 -0.07 0.32 0.01 22 1 -0.03 0.31 -0.02 -0.22 0.00 0.12 -0.14 0.41 0.04 23 1 -0.09 0.23 0.00 0.08 0.09 0.05 -0.04 0.18 0.02 24 6 0.10 -0.10 0.06 -0.04 0.01 -0.01 -0.07 -0.04 0.03 25 6 0.04 0.05 0.14 -0.03 -0.02 -0.03 0.04 0.03 -0.03 26 6 0.03 0.05 0.15 -0.04 -0.03 -0.03 -0.00 -0.00 -0.02 27 6 -0.11 0.12 -0.07 0.01 -0.05 0.03 0.06 0.03 -0.02 28 6 0.04 -0.13 -0.12 -0.03 0.01 0.04 -0.00 0.02 0.01 29 6 0.04 -0.11 -0.10 -0.01 0.02 0.03 0.03 0.04 -0.00 30 1 -0.06 0.01 -0.08 0.18 0.13 -0.06 -0.07 -0.05 0.04 31 1 0.16 -0.23 0.06 0.17 0.21 -0.11 -0.28 -0.17 0.11 32 1 -0.14 0.11 -0.03 0.27 0.16 -0.09 -0.21 -0.18 0.11 33 1 0.13 -0.17 0.14 0.18 0.21 -0.15 -0.30 -0.19 0.12 34 1 -0.07 0.07 0.05 0.20 0.12 -0.11 -0.11 -0.09 0.06 35 8 0.02 -0.03 0.01 -0.03 -0.02 0.01 -0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 764.2077 769.5541 865.4574 Red. masses -- 1.6801 1.7352 1.2489 Frc consts -- 0.5781 0.6055 0.5511 IR Inten -- 14.6652 3.1301 0.1182 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.02 -0.01 -0.02 -0.04 0.00 -0.00 -0.00 0.00 2 6 0.03 -0.05 0.15 0.00 0.01 0.00 -0.00 0.00 -0.00 3 6 -0.02 0.03 -0.09 0.02 0.01 -0.00 0.01 -0.02 0.06 4 6 0.00 0.00 0.00 0.03 0.01 -0.00 0.01 -0.02 0.06 5 6 -0.02 0.04 -0.10 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.02 -0.06 7 6 -0.01 0.03 -0.08 -0.01 0.01 0.01 -0.01 0.02 -0.06 8 1 0.03 -0.05 0.15 -0.01 -0.00 -0.00 0.07 -0.13 0.38 9 1 0.10 -0.18 0.51 0.00 0.04 0.01 0.08 -0.14 0.41 10 1 0.08 -0.14 0.43 -0.01 -0.02 -0.01 -0.00 -0.00 0.01 11 1 0.10 -0.17 0.52 0.02 0.04 0.00 -0.08 0.14 -0.41 12 1 0.03 -0.05 0.16 0.01 -0.01 -0.00 -0.08 0.14 -0.40 13 6 0.01 -0.03 -0.00 -0.02 0.11 0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.02 0.00 0.02 -0.07 -0.02 -0.01 0.04 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 16 6 -0.01 0.02 0.00 0.01 -0.07 0.00 0.00 -0.01 -0.00 17 6 0.01 0.00 0.00 0.01 0.00 0.01 0.01 -0.04 -0.00 18 6 0.00 0.01 0.00 0.02 -0.04 0.01 0.01 -0.02 -0.00 19 1 0.00 -0.01 0.00 -0.02 0.06 0.01 -0.05 0.17 0.01 20 1 0.03 -0.08 -0.01 -0.07 0.34 0.01 -0.07 0.26 0.01 21 1 0.02 -0.08 -0.01 -0.10 0.30 0.02 -0.02 0.07 0.00 22 1 0.03 -0.10 -0.01 -0.08 0.39 0.01 0.05 -0.19 -0.01 23 1 0.01 -0.05 -0.00 -0.05 0.14 -0.00 0.07 -0.25 -0.02 24 6 0.03 0.01 -0.01 0.09 0.07 -0.05 0.00 0.00 -0.00 25 6 -0.01 -0.01 0.02 -0.05 -0.04 0.02 -0.01 -0.01 0.01 26 6 0.01 0.00 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 27 6 -0.03 -0.00 0.00 -0.06 -0.05 0.03 0.00 0.00 -0.00 28 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 29 6 -0.01 -0.02 -0.00 -0.04 -0.03 0.02 0.01 0.01 -0.00 30 1 0.02 0.02 -0.01 0.07 0.05 -0.03 -0.05 -0.04 0.02 31 1 0.09 0.04 -0.03 0.29 0.24 -0.14 -0.07 -0.05 0.03 32 1 0.06 0.06 -0.04 0.28 0.20 -0.13 -0.02 -0.01 0.01 33 1 0.11 0.04 -0.03 0.33 0.25 -0.17 0.05 0.04 -0.03 34 1 0.03 0.03 -0.01 0.12 0.08 -0.06 0.06 0.05 -0.03 35 8 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 867.8659 872.5579 938.9839 Red. masses -- 1.2490 1.2429 1.3329 Frc consts -- 0.5543 0.5575 0.6924 IR Inten -- 0.0231 0.0034 0.1903 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 -0.01 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.01 0.02 4 6 -0.01 0.01 -0.03 0.00 -0.00 0.01 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 6 6 0.01 -0.01 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.01 0.02 8 1 -0.04 0.07 -0.21 0.01 -0.01 0.03 -0.03 0.04 -0.13 9 1 -0.05 0.08 -0.24 0.01 -0.01 0.03 0.00 0.00 0.02 10 1 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.03 -0.05 0.14 11 1 0.04 -0.08 0.23 -0.01 0.01 -0.03 0.00 -0.01 0.01 12 1 0.04 -0.08 0.23 -0.00 0.01 -0.03 -0.03 0.04 -0.12 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 14 6 -0.02 0.07 0.00 -0.00 0.02 0.00 0.02 -0.09 -0.01 15 6 -0.01 0.05 0.00 -0.00 0.01 0.00 -0.01 0.05 0.00 16 6 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.08 0.00 17 6 0.02 -0.07 -0.00 0.00 -0.02 -0.00 0.01 -0.04 -0.00 18 6 0.01 -0.04 -0.00 0.00 -0.01 0.00 0.01 -0.05 -0.00 19 1 -0.09 0.31 0.01 -0.02 0.07 0.00 -0.11 0.36 0.02 20 1 -0.13 0.47 0.02 -0.03 0.11 0.01 -0.06 0.21 0.01 21 1 -0.04 0.13 0.01 -0.00 0.03 0.00 0.13 -0.46 -0.02 22 1 0.10 -0.35 -0.02 0.03 -0.09 -0.01 0.09 -0.32 -0.02 23 1 0.13 -0.46 -0.03 0.02 -0.11 -0.00 -0.15 0.53 0.04 24 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 25 6 -0.01 -0.01 0.00 0.05 0.04 -0.03 0.02 0.01 -0.01 26 6 -0.01 -0.01 0.00 0.05 0.04 -0.03 -0.01 -0.01 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 28 6 0.01 0.01 -0.00 -0.06 -0.04 0.03 0.01 0.01 -0.00 29 6 0.01 0.00 -0.00 -0.04 -0.03 0.02 0.01 0.01 -0.01 30 1 -0.04 -0.03 0.02 0.29 0.23 -0.13 -0.09 -0.07 0.04 31 1 -0.06 -0.05 0.03 0.41 0.31 -0.19 -0.03 -0.02 0.02 32 1 -0.01 -0.01 0.01 0.07 0.05 -0.03 0.12 0.09 -0.06 33 1 0.05 0.04 -0.02 -0.36 -0.26 0.17 0.05 0.04 -0.03 34 1 0.06 0.05 -0.03 -0.36 -0.27 0.19 -0.12 -0.09 0.07 35 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 939.5584 945.1763 978.3802 Red. masses -- 1.3352 1.3314 1.3665 Frc consts -- 0.6944 0.7008 0.7707 IR Inten -- 0.6199 0.3853 0.0822 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 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.02 -0.03 0.08 -0.00 0.00 -0.01 0.02 -0.03 0.08 4 6 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.08 5 6 -0.02 0.03 -0.09 0.00 -0.00 0.01 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 0.08 7 6 0.02 -0.03 0.08 0.00 0.00 -0.01 -0.02 0.03 -0.09 8 1 -0.09 0.16 -0.50 0.01 -0.02 0.05 0.09 -0.16 0.47 9 1 0.01 -0.01 0.03 -0.00 0.00 -0.00 -0.08 0.14 -0.43 10 1 0.10 -0.18 0.54 -0.01 0.02 -0.05 -0.01 0.01 -0.01 11 1 0.01 -0.03 0.07 0.00 0.00 -0.00 0.09 -0.15 0.46 12 1 -0.09 0.16 -0.49 0.01 -0.02 0.05 -0.09 0.16 -0.46 13 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 14 6 -0.01 0.02 0.00 0.01 -0.03 -0.00 0.00 0.00 0.00 15 6 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 16 6 0.00 -0.02 0.00 -0.01 0.03 0.00 -0.00 0.01 0.00 17 6 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.01 -0.00 19 1 0.03 -0.08 -0.01 -0.03 0.12 0.00 -0.01 0.04 0.00 20 1 0.01 -0.04 -0.00 -0.01 0.07 0.00 0.00 -0.01 -0.00 21 1 -0.03 0.11 0.01 0.04 -0.16 -0.01 0.01 -0.04 -0.00 22 1 -0.01 0.06 0.00 0.02 -0.08 -0.01 -0.01 0.04 0.00 23 1 0.04 -0.12 -0.01 -0.04 0.19 0.00 0.01 -0.01 -0.00 24 6 0.01 0.00 -0.00 0.03 0.02 -0.01 -0.00 -0.00 0.00 25 6 -0.01 -0.01 0.01 -0.07 -0.05 0.04 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.02 0.02 -0.01 0.00 0.00 -0.00 27 6 0.01 0.01 -0.00 0.08 0.05 -0.03 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.00 29 6 -0.01 -0.01 0.00 -0.05 -0.04 0.02 0.00 0.00 -0.00 30 1 0.05 0.04 -0.03 0.30 0.25 -0.14 -0.01 -0.01 0.01 31 1 0.02 0.01 -0.01 0.11 0.08 -0.05 0.00 0.00 -0.00 32 1 -0.07 -0.05 0.04 -0.41 -0.32 0.20 0.01 0.01 -0.01 33 1 -0.03 -0.02 0.01 -0.14 -0.10 0.07 -0.01 -0.01 0.01 34 1 0.07 0.05 -0.04 0.42 0.32 -0.23 0.01 0.00 -0.00 35 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 983.8776 986.6542 1004.1802 Red. masses -- 1.3381 1.3390 1.2660 Frc consts -- 0.7632 0.7680 0.7522 IR Inten -- 0.0273 0.0030 0.2205 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 -0.01 0.02 -0.03 4 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.02 -0.02 0.07 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.09 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.08 7 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.02 -0.04 8 1 -0.01 0.02 -0.04 0.00 0.00 0.00 0.06 -0.09 0.27 9 1 0.00 -0.01 0.03 -0.00 0.00 -0.01 -0.10 0.15 -0.47 10 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.10 -0.19 0.53 11 1 -0.01 0.01 -0.04 0.00 -0.00 0.00 -0.08 0.15 -0.46 12 1 0.00 -0.01 0.03 -0.00 0.01 -0.01 0.04 -0.08 0.25 13 6 -0.01 0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 14 6 -0.01 0.06 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 15 6 0.03 -0.09 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 16 6 -0.02 0.07 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 17 6 -0.01 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 18 6 0.02 -0.09 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 19 1 -0.15 0.47 0.02 -0.04 0.12 0.01 -0.00 0.00 -0.00 20 1 0.03 -0.10 -0.00 0.00 -0.02 0.00 0.00 -0.01 -0.00 21 1 0.12 -0.43 -0.03 0.04 -0.11 -0.00 -0.00 0.01 -0.00 22 1 -0.16 0.55 0.03 -0.04 0.15 0.01 0.00 -0.01 0.00 23 1 0.10 -0.33 -0.02 0.02 -0.10 0.00 -0.00 0.01 0.00 24 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 25 6 -0.02 -0.01 0.01 0.06 0.04 -0.03 -0.00 0.00 0.00 26 6 0.02 0.01 -0.01 -0.07 -0.05 0.04 0.00 0.00 0.00 27 6 -0.01 -0.01 0.01 0.04 0.03 -0.02 0.00 -0.00 0.00 28 6 -0.01 -0.01 0.00 0.03 0.02 -0.02 0.00 -0.00 -0.00 29 6 0.02 0.01 -0.01 -0.07 -0.05 0.03 0.00 0.00 0.00 30 1 -0.10 -0.08 0.04 0.35 0.30 -0.16 -0.00 -0.00 0.00 31 1 0.04 0.03 -0.02 -0.13 -0.11 0.06 -0.00 -0.00 -0.00 32 1 0.07 0.05 -0.04 -0.25 -0.19 0.13 0.00 0.00 -0.00 33 1 -0.11 -0.09 0.05 0.42 0.32 -0.20 -0.00 -0.00 0.00 34 1 0.07 0.06 -0.04 -0.32 -0.25 0.18 0.00 0.00 -0.00 35 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 1009.3374 1010.6969 1014.8230 Red. masses -- 1.3072 1.2946 5.7399 Frc consts -- 0.7846 0.7791 3.4829 IR Inten -- 0.0685 0.0822 2.5410 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 0.01 -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 0.01 -0.01 -0.00 -0.01 0.01 0.01 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 0.01 0.00 -0.00 -0.01 -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 -0.01 -0.00 0.00 0.01 0.00 0.00 8 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.02 9 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 11 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 12 1 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 13 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.00 0.01 14 6 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.17 0.04 0.15 15 6 -0.00 0.01 0.00 0.01 -0.03 -0.00 0.00 0.01 -0.03 16 6 0.02 -0.01 -0.01 -0.04 0.06 0.01 -0.20 -0.07 0.08 17 6 -0.01 0.02 -0.00 0.03 -0.10 -0.00 0.01 0.03 0.03 18 6 0.00 -0.02 0.01 -0.02 0.09 -0.02 0.04 -0.00 -0.23 19 1 -0.04 0.11 0.02 0.18 -0.55 -0.04 0.00 0.18 -0.23 20 1 0.03 -0.12 -0.01 -0.16 0.57 0.03 0.04 -0.14 0.03 21 1 -0.01 0.09 -0.00 0.10 -0.41 -0.01 -0.23 0.02 0.10 22 1 0.01 -0.05 0.00 -0.06 0.25 0.01 0.01 -0.05 -0.03 23 1 -0.01 0.01 -0.01 0.04 -0.09 0.01 0.16 0.05 0.17 24 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.01 25 6 0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.08 -0.22 -0.17 26 6 -0.03 -0.02 0.02 -0.01 -0.00 0.01 0.02 0.02 0.04 27 6 0.03 0.06 -0.04 -0.00 0.02 -0.01 -0.20 0.18 -0.10 28 6 -0.07 -0.06 0.03 -0.01 -0.01 0.00 0.02 -0.02 -0.04 29 6 0.07 0.05 0.00 0.02 0.01 0.01 0.09 0.03 0.28 30 1 -0.36 -0.32 0.20 -0.07 -0.06 0.05 0.21 0.11 0.24 31 1 0.44 0.34 -0.20 0.08 0.06 -0.04 -0.11 -0.09 0.00 32 1 -0.36 -0.24 0.14 -0.07 -0.04 0.02 -0.12 0.25 -0.15 33 1 0.23 0.16 -0.11 0.05 0.03 -0.02 -0.05 -0.02 0.06 34 1 -0.09 -0.10 0.04 -0.02 -0.03 0.00 0.09 -0.20 -0.21 35 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1016.0041 1016.3693 1053.1281 Red. masses -- 6.0386 5.6772 3.1051 Frc consts -- 3.6726 3.4553 2.0290 IR Inten -- 2.8834 0.6709 0.7271 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 2 6 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.02 -0.07 -0.02 3 6 -0.28 0.22 0.14 -0.07 0.06 0.04 -0.03 -0.03 -0.00 4 6 0.06 0.02 -0.02 0.03 0.01 -0.00 0.13 0.01 -0.02 5 6 -0.08 -0.34 -0.09 -0.02 -0.09 -0.02 0.02 0.07 0.02 6 6 -0.05 0.03 0.01 -0.02 0.01 0.01 -0.12 0.06 0.04 7 6 0.36 0.11 -0.03 0.09 0.03 -0.01 0.02 -0.03 -0.01 8 1 0.38 0.09 -0.07 0.10 0.03 -0.02 0.05 -0.15 -0.06 9 1 -0.05 -0.02 0.06 -0.02 0.00 0.02 -0.25 -0.08 0.02 10 1 -0.09 -0.33 -0.17 -0.03 -0.08 -0.04 0.01 0.09 0.02 11 1 0.07 -0.05 0.05 0.03 -0.00 0.01 0.19 -0.16 -0.08 12 1 -0.32 0.22 0.08 -0.08 0.06 0.02 -0.12 -0.12 -0.03 13 6 0.00 -0.01 0.00 0.03 0.01 -0.01 0.07 0.02 -0.03 14 6 0.05 0.01 0.05 -0.21 -0.04 -0.19 0.02 0.01 -0.04 15 6 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.02 -0.00 0.16 16 6 -0.06 -0.02 0.03 0.25 0.08 -0.10 -0.09 -0.03 0.03 17 6 0.01 -0.01 0.01 -0.02 -0.02 -0.04 -0.09 -0.02 -0.13 18 6 0.01 0.02 -0.07 -0.04 -0.01 0.29 0.05 0.01 0.02 19 1 0.03 -0.08 -0.08 -0.06 -0.12 0.29 0.21 0.07 0.05 20 1 -0.02 0.05 0.02 -0.02 0.09 -0.05 0.05 0.02 -0.32 21 1 -0.06 -0.04 0.03 0.27 0.02 -0.13 -0.10 -0.03 0.03 22 1 -0.00 0.00 -0.01 -0.02 0.04 0.04 0.25 0.06 0.21 23 1 0.04 0.01 0.06 -0.18 -0.07 -0.23 0.14 0.05 -0.18 24 6 -0.00 -0.01 0.01 -0.02 0.02 -0.01 -0.05 0.05 -0.03 25 6 -0.02 0.05 0.04 0.05 -0.17 -0.12 -0.02 0.01 -0.04 26 6 -0.01 -0.01 -0.01 0.03 0.02 0.03 0.03 0.05 0.14 27 6 0.05 -0.04 0.02 -0.15 0.13 -0.07 0.06 -0.06 0.03 28 6 -0.01 -0.00 0.01 0.03 -0.01 -0.04 0.02 -0.10 -0.11 29 6 -0.01 -0.00 -0.07 0.06 0.01 0.21 -0.02 0.04 0.01 30 1 -0.09 -0.07 -0.04 0.20 0.10 0.16 -0.13 0.15 0.04 31 1 0.07 0.04 -0.02 -0.13 -0.11 0.02 -0.09 -0.03 -0.28 32 1 0.01 -0.07 0.05 -0.05 0.21 -0.14 0.06 -0.07 0.03 33 1 0.03 0.02 -0.02 -0.09 -0.06 0.08 -0.08 0.23 0.17 34 1 -0.04 0.03 0.07 0.13 -0.09 -0.20 -0.14 0.05 -0.14 35 8 -0.00 -0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 52 53 54 A A A Frequencies -- 1054.6046 1055.3789 1106.7211 Red. masses -- 2.7263 2.7983 1.6276 Frc consts -- 1.7865 1.8364 1.1746 IR Inten -- 0.3660 0.1847 1.4753 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.00 -0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.02 -0.08 -0.03 0.01 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.05 -0.04 -0.00 -0.01 0.01 0.01 4 6 0.00 -0.00 -0.00 0.20 0.01 -0.04 -0.01 -0.01 -0.00 5 6 0.00 0.00 0.00 0.03 0.12 0.04 0.01 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.18 0.08 0.06 -0.01 0.01 0.00 7 6 -0.00 -0.00 -0.00 0.03 -0.06 -0.03 -0.01 -0.01 -0.00 8 1 0.00 -0.02 -0.00 0.10 -0.28 -0.10 0.01 -0.06 -0.02 9 1 -0.00 0.01 0.00 -0.41 -0.15 0.03 0.01 0.03 0.01 10 1 0.02 0.00 -0.00 0.02 0.14 0.03 0.07 -0.01 -0.02 11 1 0.00 -0.01 -0.00 0.31 -0.28 -0.15 0.00 -0.05 -0.01 12 1 0.00 0.01 -0.00 -0.22 -0.22 -0.03 0.02 0.04 0.01 13 6 -0.06 -0.02 0.02 -0.03 -0.01 0.01 0.01 -0.00 0.05 14 6 -0.02 -0.01 0.05 -0.01 -0.00 0.03 -0.09 -0.02 -0.01 15 6 -0.02 0.00 -0.16 -0.01 0.00 -0.09 0.03 0.01 -0.06 16 6 0.09 0.03 -0.03 0.05 0.01 -0.02 0.02 0.00 0.06 17 6 0.08 0.02 0.13 0.05 0.01 0.07 -0.06 -0.01 -0.03 18 6 -0.05 -0.01 -0.03 -0.03 -0.00 -0.02 0.06 0.02 -0.05 19 1 -0.23 -0.08 -0.06 -0.13 -0.06 -0.04 0.35 0.11 -0.00 20 1 -0.07 -0.03 0.34 -0.04 -0.01 0.19 -0.16 -0.06 0.10 21 1 0.10 0.03 -0.02 0.06 0.01 -0.02 0.14 0.02 0.38 22 1 -0.26 -0.06 -0.21 -0.16 -0.03 -0.12 0.22 0.06 -0.03 23 1 -0.15 -0.05 0.21 -0.08 -0.04 0.12 -0.24 -0.08 0.17 24 6 -0.05 0.04 -0.02 0.02 -0.02 0.01 -0.01 -0.01 -0.04 25 6 -0.03 0.00 -0.06 0.01 -0.00 0.03 -0.05 0.07 0.01 26 6 0.03 0.06 0.16 -0.02 -0.03 -0.08 0.03 -0.01 0.05 27 6 0.07 -0.07 0.04 -0.03 0.04 -0.02 -0.00 -0.03 -0.05 28 6 0.02 -0.11 -0.13 -0.01 0.05 0.06 -0.02 0.05 0.02 29 6 -0.02 0.05 0.03 0.01 -0.03 -0.01 0.05 -0.04 0.05 30 1 -0.17 0.20 0.07 0.08 -0.10 -0.03 0.23 -0.26 0.01 31 1 -0.13 -0.01 -0.36 0.07 0.01 0.18 -0.13 0.10 -0.09 32 1 0.08 -0.09 0.03 -0.04 0.04 -0.01 -0.01 -0.19 -0.34 33 1 -0.12 0.29 0.20 0.06 -0.15 -0.10 0.14 -0.17 0.03 34 1 -0.18 0.08 -0.22 0.09 -0.04 0.11 -0.19 0.15 -0.16 35 8 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 1107.4401 1112.9775 1114.8912 Red. masses -- 1.9238 1.6706 2.2887 Frc consts -- 1.3901 1.2193 1.6761 IR Inten -- 10.9909 1.0143 0.5447 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.02 2 6 0.01 0.06 0.02 0.07 -0.01 -0.01 -0.03 -0.14 -0.04 3 6 -0.02 -0.00 -0.00 -0.02 0.11 0.04 0.03 0.00 -0.01 4 6 -0.00 -0.01 -0.00 -0.07 -0.05 -0.00 0.01 0.03 0.01 5 6 -0.00 0.02 0.01 0.08 -0.01 -0.02 -0.00 -0.03 -0.01 6 6 0.00 -0.02 -0.01 -0.05 0.07 0.03 -0.00 0.05 0.02 7 6 0.02 0.00 -0.00 -0.07 -0.09 -0.02 -0.03 -0.00 0.01 8 1 0.04 -0.05 -0.01 0.02 -0.43 -0.14 -0.08 0.13 0.06 9 1 -0.06 -0.09 -0.02 0.12 0.25 0.06 0.13 0.19 0.04 10 1 -0.03 0.02 0.01 0.56 -0.10 -0.14 0.03 -0.04 -0.02 11 1 0.02 -0.07 -0.03 -0.01 -0.28 -0.09 -0.03 0.18 0.06 12 1 -0.08 -0.08 -0.00 0.21 0.37 0.08 0.17 0.15 0.02 13 6 -0.07 -0.02 0.07 -0.04 -0.02 0.01 0.15 0.04 -0.03 14 6 -0.08 -0.02 -0.03 0.01 0.00 -0.01 -0.05 -0.01 0.03 15 6 0.04 0.01 -0.06 0.01 0.00 -0.00 -0.02 -0.01 -0.01 16 6 0.01 -0.00 0.05 -0.01 -0.00 -0.00 0.04 0.01 0.03 17 6 -0.02 -0.00 -0.02 0.02 0.01 0.00 -0.08 -0.02 -0.01 18 6 0.06 0.01 -0.02 -0.00 -0.00 0.02 0.03 0.01 -0.07 19 1 0.41 0.13 0.04 0.02 -0.00 0.02 0.02 0.01 -0.08 20 1 -0.06 -0.02 0.02 0.07 0.02 -0.05 -0.26 -0.08 0.20 21 1 0.11 0.01 0.33 -0.03 -0.01 -0.05 0.13 0.02 0.24 22 1 0.28 0.08 -0.03 0.03 0.01 0.00 -0.06 -0.02 -0.02 23 1 -0.14 -0.05 0.04 0.06 0.02 -0.08 -0.26 -0.09 0.29 24 6 0.06 -0.03 0.07 -0.01 0.02 -0.00 -0.09 0.10 -0.02 25 6 0.04 -0.08 -0.02 0.01 -0.01 0.00 0.03 -0.03 0.03 26 6 -0.04 0.02 -0.06 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 27 6 0.01 0.02 0.05 -0.00 0.01 0.01 -0.02 0.04 0.03 28 6 0.01 -0.03 -0.02 0.01 -0.01 -0.00 0.05 -0.07 -0.01 29 6 -0.04 0.04 -0.03 -0.01 0.00 -0.01 -0.04 0.01 -0.06 30 1 -0.28 0.33 0.03 -0.02 0.02 -0.01 -0.05 0.02 -0.07 31 1 0.06 -0.05 0.02 0.04 -0.03 0.03 0.21 -0.16 0.19 32 1 0.02 0.18 0.32 -0.00 0.03 0.05 -0.01 0.16 0.23 33 1 -0.19 0.23 -0.04 -0.01 0.00 -0.00 0.01 -0.04 -0.01 34 1 0.14 -0.11 0.06 0.05 -0.03 0.05 0.26 -0.12 0.26 35 8 -0.00 -0.00 -0.09 0.00 0.00 -0.00 0.00 0.01 0.06 58 59 60 A A A Frequencies -- 1127.4778 1131.6914 1194.7918 Red. masses -- 3.0339 3.0731 1.1108 Frc consts -- 2.2723 2.3189 0.9343 IR Inten -- 69.9922 86.2091 0.2545 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 0.01 0.00 -0.01 -0.06 0.00 -0.00 -0.00 -0.01 2 6 0.03 0.04 0.01 0.08 0.29 0.09 0.00 0.00 0.00 3 6 -0.01 0.03 0.01 -0.05 0.01 0.01 -0.00 -0.00 -0.00 4 6 -0.02 -0.02 -0.00 -0.06 -0.07 -0.01 -0.00 0.00 0.00 5 6 0.02 0.00 -0.00 0.02 0.06 0.02 0.00 0.00 -0.00 6 6 -0.01 0.00 0.00 0.01 -0.09 -0.03 -0.00 -0.00 -0.00 7 6 -0.01 -0.02 -0.01 0.04 -0.00 -0.01 -0.00 0.00 0.00 8 1 0.03 -0.15 -0.05 0.15 -0.32 -0.13 -0.00 0.00 -0.00 9 1 0.00 0.01 0.01 -0.18 -0.31 -0.06 -0.01 -0.01 -0.00 10 1 0.14 -0.01 -0.03 0.02 0.06 0.01 0.02 -0.00 -0.01 11 1 0.00 -0.11 -0.04 0.03 -0.36 -0.12 -0.01 0.02 0.01 12 1 0.01 0.05 0.02 -0.29 -0.24 -0.02 -0.01 -0.01 -0.00 13 6 0.24 0.07 -0.09 0.10 0.04 -0.04 -0.00 -0.00 -0.00 14 6 0.01 0.00 0.04 0.00 -0.00 0.02 0.00 0.00 -0.01 15 6 -0.05 -0.02 0.06 -0.02 -0.01 0.02 -0.04 -0.01 -0.01 16 6 0.04 0.01 -0.01 0.02 0.01 -0.00 0.02 0.00 0.06 17 6 -0.08 -0.02 -0.01 -0.04 -0.01 -0.01 0.03 0.01 -0.04 18 6 -0.01 0.00 -0.05 -0.00 -0.00 -0.02 -0.01 -0.00 -0.01 19 1 -0.30 -0.09 -0.11 -0.13 -0.03 -0.05 -0.17 -0.05 -0.04 20 1 -0.23 -0.07 0.17 -0.10 -0.03 0.08 0.31 0.11 -0.39 21 1 0.05 0.01 0.01 0.02 0.01 0.01 0.23 0.03 0.63 22 1 -0.24 -0.06 0.03 -0.11 -0.03 0.01 -0.42 -0.12 -0.07 23 1 -0.19 -0.08 0.30 -0.08 -0.03 0.13 0.08 0.03 -0.10 24 6 0.17 -0.16 0.08 -0.12 0.12 -0.06 0.00 -0.00 0.00 25 6 -0.00 -0.02 -0.03 0.01 0.00 0.02 0.00 -0.00 0.00 26 6 -0.05 0.03 -0.05 0.03 -0.02 0.03 -0.01 0.01 0.00 27 6 0.03 -0.03 0.01 -0.02 0.03 -0.00 -0.00 -0.01 -0.01 28 6 -0.05 0.07 0.01 0.03 -0.05 -0.01 0.00 -0.00 0.01 29 6 0.01 0.02 0.04 -0.01 -0.01 -0.03 -0.00 0.00 0.00 30 1 -0.17 0.26 0.09 0.10 -0.14 -0.07 -0.02 0.02 0.00 31 1 -0.18 0.15 -0.16 0.14 -0.11 0.13 0.04 -0.02 0.06 32 1 0.03 -0.04 -0.01 -0.02 0.05 0.04 -0.00 -0.06 -0.10 33 1 -0.16 0.20 -0.03 0.09 -0.12 0.02 -0.05 0.08 0.01 34 1 -0.19 0.09 -0.28 0.16 -0.06 0.20 0.02 -0.01 0.02 35 8 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 1195.1064 1196.2252 1208.4717 Red. masses -- 1.1104 1.1036 5.8570 Frc consts -- 0.9344 0.9305 5.0396 IR Inten -- 0.1855 0.2835 97.5049 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.24 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.08 0.04 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 4 6 -0.00 -0.00 -0.00 -0.01 0.04 0.02 -0.02 -0.01 0.00 5 6 -0.00 0.00 0.00 0.06 -0.01 -0.02 0.00 0.01 0.00 6 6 0.00 0.00 -0.00 -0.03 -0.03 -0.01 0.02 -0.02 -0.01 7 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 8 1 0.00 -0.01 -0.00 -0.05 0.15 0.06 0.06 -0.16 -0.04 9 1 0.01 0.01 0.00 -0.34 -0.36 -0.06 0.04 0.01 -0.00 10 1 -0.02 0.00 0.01 0.64 -0.11 -0.16 -0.04 0.02 0.02 11 1 0.00 -0.02 -0.01 -0.14 0.44 0.17 -0.03 0.01 0.01 12 1 0.00 0.00 -0.00 -0.11 -0.12 -0.02 -0.14 -0.16 -0.02 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.03 0.04 14 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.02 0.04 15 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.06 0.02 -0.03 16 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 17 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.03 0.01 -0.02 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.06 -0.02 -0.02 20 1 0.06 0.02 -0.07 -0.01 -0.00 0.01 0.13 0.04 -0.14 21 1 0.04 0.01 0.11 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 22 1 -0.06 -0.02 -0.01 0.01 0.00 0.00 0.51 0.14 0.04 23 1 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.18 -0.07 0.20 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.07 0.04 25 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.04 -0.03 0.03 26 6 0.02 -0.04 -0.01 0.00 -0.00 -0.00 -0.04 0.03 -0.03 27 6 0.00 0.03 0.06 0.00 0.00 0.00 0.01 -0.01 0.00 28 6 -0.03 0.02 -0.04 -0.00 0.00 -0.00 -0.02 0.02 -0.01 29 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 30 1 0.10 -0.14 -0.03 0.01 -0.01 -0.00 0.01 -0.00 -0.01 31 1 -0.30 0.16 -0.37 -0.01 0.01 -0.02 -0.10 0.07 -0.11 32 1 0.02 0.34 0.58 0.00 0.01 0.02 0.01 0.00 0.03 33 1 0.26 -0.38 -0.06 0.01 -0.01 -0.00 -0.25 0.33 0.01 34 1 -0.09 0.04 -0.11 -0.00 -0.00 -0.00 0.13 -0.08 0.14 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.03 0.41 64 65 66 A A A Frequencies -- 1214.9054 1218.7341 1222.6240 Red. masses -- 1.1539 1.2619 1.1510 Frc consts -- 1.0035 1.1043 1.0137 IR Inten -- 5.8143 17.1965 5.5581 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.01 0.01 0.00 0.04 0.04 0.01 4 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.05 -0.02 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.03 -0.04 -0.01 7 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 0.05 0.02 8 1 -0.00 0.01 0.00 -0.02 0.06 0.02 -0.14 0.44 0.17 9 1 -0.01 -0.01 -0.00 -0.06 -0.07 -0.01 -0.32 -0.35 -0.06 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 11 1 -0.00 0.00 0.00 0.02 -0.09 -0.03 0.13 -0.44 -0.17 12 1 0.00 0.00 -0.00 0.04 0.04 0.01 0.34 0.36 0.06 13 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.01 0.03 0.02 0.01 -0.03 -0.00 -0.00 0.01 15 6 0.04 0.01 0.00 -0.03 -0.01 -0.00 0.01 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 17 6 0.02 0.01 -0.03 -0.02 -0.01 0.03 0.00 0.00 -0.00 18 6 -0.04 -0.01 -0.01 0.04 0.01 0.01 -0.01 -0.00 -0.00 19 1 -0.32 -0.09 -0.06 0.35 0.10 0.07 -0.05 -0.02 -0.01 20 1 0.20 0.07 -0.25 -0.19 -0.07 0.24 0.03 0.01 -0.04 21 1 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.00 0.00 -0.00 22 1 0.36 0.10 0.06 -0.33 -0.09 -0.06 0.06 0.02 0.01 23 1 -0.21 -0.07 0.26 0.21 0.08 -0.27 -0.04 -0.01 0.05 24 6 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 25 6 -0.03 0.01 -0.03 -0.02 0.01 -0.03 0.00 -0.00 0.01 26 6 0.02 -0.03 0.00 0.02 -0.03 -0.00 -0.00 0.01 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.02 -0.02 0.03 0.02 -0.01 0.03 -0.00 0.00 -0.00 29 6 -0.02 0.04 0.01 -0.02 0.04 0.01 0.00 -0.01 -0.00 30 1 -0.20 0.27 0.05 -0.22 0.30 0.05 0.04 -0.05 -0.01 31 1 0.21 -0.11 0.26 0.19 -0.10 0.24 -0.03 0.02 -0.04 32 1 0.00 0.00 0.01 0.00 0.00 0.02 -0.00 -0.00 -0.00 33 1 0.21 -0.31 -0.04 0.19 -0.27 -0.04 -0.04 0.06 0.01 34 1 -0.21 0.11 -0.26 -0.22 0.10 -0.25 0.04 -0.02 0.05 35 8 -0.00 -0.00 -0.01 0.00 0.01 0.07 0.00 0.00 0.01 67 68 69 A A A Frequencies -- 1328.6449 1336.0722 1336.9424 Red. masses -- 2.9739 2.9942 3.0070 Frc consts -- 3.0931 3.1492 3.1667 IR Inten -- 2.6950 2.0429 3.5901 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 2 6 0.19 -0.04 -0.05 -0.18 0.03 0.05 0.14 -0.03 -0.03 3 6 -0.07 -0.04 -0.00 0.07 0.05 0.00 -0.05 -0.04 -0.00 4 6 -0.03 0.08 0.03 0.03 -0.08 -0.04 -0.03 0.07 0.03 5 6 0.06 -0.01 -0.01 -0.06 0.01 0.02 0.05 -0.01 -0.01 6 6 -0.07 -0.06 -0.01 0.08 0.06 0.01 -0.06 -0.05 -0.01 7 6 -0.05 0.06 0.03 0.04 -0.06 -0.03 -0.03 0.05 0.02 8 1 -0.11 0.27 0.11 0.10 -0.24 -0.10 -0.08 0.19 0.08 9 1 0.15 0.19 0.04 -0.15 -0.18 -0.03 0.12 0.15 0.03 10 1 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 11 1 0.05 -0.21 -0.08 -0.05 0.20 0.08 0.04 -0.16 -0.06 12 1 -0.21 -0.19 -0.03 0.19 0.17 0.03 -0.15 -0.14 -0.02 13 6 0.05 0.00 0.14 0.08 0.02 0.23 0.04 0.00 0.10 14 6 0.02 0.01 -0.06 0.03 0.01 -0.08 0.01 0.01 -0.04 15 6 -0.07 -0.02 -0.02 -0.11 -0.03 -0.04 -0.05 -0.01 -0.02 16 6 0.02 0.00 0.04 0.02 0.00 0.07 0.01 0.00 0.03 17 6 0.03 0.01 -0.06 0.06 0.02 -0.11 0.03 0.01 -0.05 18 6 -0.05 -0.01 -0.03 -0.07 -0.02 -0.05 -0.03 -0.01 -0.02 19 1 -0.23 -0.07 -0.06 -0.36 -0.10 -0.10 -0.16 -0.04 -0.04 20 1 -0.14 -0.05 0.15 -0.24 -0.08 0.26 -0.11 -0.03 0.12 21 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 22 1 0.19 0.05 0.02 0.32 0.09 0.03 0.14 0.04 0.01 23 1 0.14 0.05 -0.21 0.23 0.09 -0.34 0.10 0.04 -0.15 24 6 -0.01 -0.09 -0.16 -0.00 -0.00 0.01 0.01 0.12 0.21 25 6 0.03 0.00 0.06 -0.00 0.00 -0.00 -0.04 0.01 -0.08 26 6 -0.04 0.07 0.02 0.00 -0.00 -0.00 0.06 -0.10 -0.03 27 6 -0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 0.04 0.07 28 6 0.05 -0.02 0.07 -0.00 0.00 -0.00 -0.07 0.03 -0.10 29 6 -0.03 0.05 0.03 0.00 -0.00 -0.00 0.04 -0.07 -0.04 30 1 -0.16 0.24 0.06 -0.01 0.00 0.00 0.21 -0.31 -0.08 31 1 -0.15 0.09 -0.18 0.01 -0.00 0.01 0.21 -0.13 0.25 32 1 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 0.14 -0.20 -0.01 -0.00 0.01 0.00 -0.19 0.28 0.02 34 1 0.18 -0.08 0.25 -0.01 -0.00 -0.00 -0.24 0.10 -0.31 35 8 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 1363.6353 1366.9346 1369.5970 Red. masses -- 1.8832 1.8431 1.6779 Frc consts -- 2.0632 2.0290 1.8544 IR Inten -- 1.5473 3.1059 0.8989 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 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 3 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.07 0.11 0.02 4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.02 5 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 0.02 0.03 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.05 0.01 7 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.02 -0.13 -0.05 8 1 0.01 -0.04 -0.02 0.00 -0.01 -0.01 -0.18 0.53 0.22 9 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.14 0.17 0.03 10 1 -0.02 0.00 0.01 -0.01 0.00 0.00 0.32 -0.06 -0.08 11 1 -0.00 0.01 0.00 -0.00 0.01 0.00 0.05 -0.20 -0.07 12 1 0.03 0.03 0.01 0.01 0.01 0.00 -0.42 -0.42 -0.07 13 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.08 0.03 -0.08 0.07 0.02 -0.06 0.01 0.00 -0.01 15 6 -0.06 -0.02 0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.00 16 6 0.04 0.01 0.10 0.03 0.01 0.09 0.00 0.00 0.01 17 6 0.04 0.01 -0.04 0.03 0.01 -0.03 0.00 0.00 -0.00 18 6 -0.12 -0.03 -0.00 -0.09 -0.03 -0.00 -0.01 -0.00 -0.00 19 1 0.42 0.12 0.10 0.36 0.10 0.08 0.03 0.01 0.01 20 1 0.11 0.04 -0.12 0.10 0.03 -0.11 0.01 0.00 -0.02 21 1 -0.09 -0.01 -0.25 -0.08 -0.01 -0.20 -0.01 -0.00 -0.02 22 1 -0.14 -0.04 -0.01 -0.12 -0.03 -0.01 -0.02 -0.01 -0.00 23 1 -0.26 -0.10 0.36 -0.22 -0.08 0.31 -0.03 -0.01 0.03 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.06 -0.04 0.06 -0.07 0.05 -0.07 0.00 -0.00 0.00 26 6 -0.03 0.04 -0.00 0.03 -0.04 0.00 -0.00 -0.00 -0.00 27 6 -0.00 -0.05 -0.08 0.00 0.06 0.10 0.00 -0.00 -0.00 28 6 0.03 -0.02 0.03 -0.03 0.02 -0.03 0.00 -0.00 -0.00 29 6 -0.06 0.08 -0.00 0.07 -0.09 0.00 -0.00 0.00 0.00 30 1 0.22 -0.31 -0.07 -0.26 0.37 0.08 0.01 -0.02 -0.00 31 1 0.09 -0.05 0.10 -0.11 0.06 -0.12 0.01 -0.00 0.01 32 1 0.01 0.11 0.19 -0.01 -0.13 -0.23 0.00 0.01 0.01 33 1 -0.08 0.11 0.01 0.09 -0.12 -0.01 -0.01 0.01 0.00 34 1 -0.23 0.11 -0.29 0.28 -0.13 0.35 -0.01 0.01 -0.02 35 8 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1479.9118 1483.9313 1484.5945 Red. masses -- 2.0947 2.1310 2.1328 Frc consts -- 2.7030 2.7647 2.7695 IR Inten -- 14.7637 8.5174 26.1510 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 0.01 2 6 -0.09 0.01 0.02 -0.11 0.02 0.03 -0.03 0.01 0.00 3 6 0.03 -0.05 -0.02 0.04 -0.06 -0.03 0.01 -0.02 -0.01 4 6 0.01 0.10 0.03 0.02 0.11 0.03 0.00 0.03 0.01 5 6 -0.06 0.01 0.02 -0.07 0.01 0.02 -0.02 0.00 0.00 6 6 -0.03 -0.09 -0.03 -0.03 -0.10 -0.03 -0.01 -0.03 -0.01 7 6 0.05 0.04 0.00 0.06 0.05 0.01 0.02 0.01 0.00 8 1 0.10 -0.07 -0.04 0.11 -0.09 -0.05 0.03 -0.03 -0.02 9 1 0.24 0.19 0.02 0.26 0.20 0.02 0.07 0.06 0.01 10 1 0.39 -0.07 -0.10 0.44 -0.08 -0.11 0.13 -0.02 -0.03 11 1 0.13 -0.26 -0.11 0.15 -0.28 -0.12 0.04 -0.08 -0.04 12 1 0.11 0.01 -0.01 0.13 0.02 -0.02 0.04 0.01 -0.01 13 6 -0.03 -0.00 -0.07 0.03 0.01 0.09 -0.03 -0.00 -0.09 14 6 0.05 0.01 0.02 -0.06 -0.02 -0.02 0.05 0.01 0.02 15 6 -0.07 -0.02 0.02 0.09 0.03 -0.03 -0.08 -0.02 0.03 16 6 -0.02 -0.00 -0.05 0.02 0.00 0.06 -0.02 -0.00 -0.06 17 6 0.07 0.02 -0.04 -0.08 -0.03 0.04 0.08 0.02 -0.04 18 6 -0.02 -0.01 0.05 0.03 0.01 -0.06 -0.03 -0.01 0.05 19 1 0.05 0.01 0.07 -0.08 -0.02 -0.09 0.07 0.02 0.08 20 1 -0.12 -0.04 0.21 0.13 0.05 -0.25 -0.13 -0.05 0.24 21 1 0.11 0.02 0.30 -0.14 -0.02 -0.37 0.13 0.02 0.35 22 1 0.21 0.06 0.08 -0.26 -0.07 -0.10 0.24 0.06 0.09 23 1 -0.00 -0.01 0.09 0.01 0.01 -0.12 -0.01 -0.01 0.11 24 6 0.00 0.04 0.07 -0.00 -0.02 -0.04 -0.00 -0.06 -0.10 25 6 0.03 -0.05 -0.02 -0.01 0.02 0.01 -0.04 0.07 0.02 26 6 -0.06 0.06 -0.02 0.03 -0.03 0.01 0.08 -0.08 0.04 27 6 0.00 0.03 0.05 -0.00 -0.01 -0.03 -0.00 -0.04 -0.07 28 6 0.06 -0.05 0.04 -0.03 0.03 -0.02 -0.08 0.07 -0.05 29 6 -0.03 0.01 -0.05 0.02 -0.00 0.02 0.04 -0.01 0.07 30 1 0.02 -0.06 -0.07 -0.02 0.04 0.04 -0.03 0.10 0.10 31 1 -0.15 0.05 -0.22 0.07 -0.02 0.11 0.19 -0.07 0.30 32 1 -0.01 -0.18 -0.31 0.00 0.09 0.15 0.02 0.25 0.43 33 1 0.13 -0.22 -0.07 -0.06 0.11 0.04 -0.17 0.29 0.10 34 1 -0.03 -0.02 -0.10 0.02 0.01 0.05 0.05 0.03 0.14 35 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 1531.5759 1532.8035 1535.6214 Red. masses -- 2.0339 2.0280 2.0109 Frc consts -- 2.8110 2.8073 2.7939 IR Inten -- 3.2231 0.9804 2.8980 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.01 0.02 0.10 0.03 3 6 0.00 -0.00 -0.00 0.03 0.02 0.00 -0.11 -0.06 -0.00 4 6 0.00 0.00 -0.00 -0.02 0.03 0.01 0.08 -0.09 -0.05 5 6 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.08 0.03 6 6 0.00 -0.00 -0.00 0.03 0.02 0.00 -0.11 -0.07 -0.00 7 6 -0.00 0.00 0.00 -0.02 0.03 0.01 0.07 -0.09 -0.04 8 1 0.00 -0.00 -0.00 0.02 -0.13 -0.05 -0.07 0.42 0.16 9 1 0.00 -0.00 -0.00 -0.08 -0.10 -0.02 0.26 0.35 0.07 10 1 0.01 -0.00 -0.00 -0.01 -0.03 -0.01 0.05 0.10 0.02 11 1 0.00 -0.00 -0.00 0.02 -0.12 -0.04 -0.06 0.40 0.15 12 1 0.00 -0.00 0.00 -0.09 -0.12 -0.02 0.29 0.38 0.07 13 6 0.07 0.02 -0.03 0.07 0.02 -0.03 0.02 0.01 -0.01 14 6 -0.03 -0.01 0.09 -0.03 -0.01 0.08 -0.01 -0.00 0.02 15 6 -0.08 -0.02 -0.04 -0.08 -0.02 -0.04 -0.02 -0.01 -0.01 16 6 0.06 0.02 -0.03 0.05 0.02 -0.03 0.02 0.01 -0.01 17 6 -0.03 -0.01 0.09 -0.03 -0.01 0.09 -0.01 -0.00 0.03 18 6 -0.08 -0.02 -0.04 -0.07 -0.02 -0.04 -0.02 -0.01 -0.01 19 1 0.32 0.09 0.02 0.30 0.09 0.02 0.09 0.03 0.01 20 1 0.22 0.07 -0.22 0.21 0.07 -0.21 0.06 0.02 -0.06 21 1 0.08 0.02 -0.02 0.07 0.02 -0.02 0.02 0.01 -0.00 22 1 0.32 0.09 0.02 0.30 0.08 0.02 0.09 0.02 0.01 23 1 0.24 0.08 -0.25 0.23 0.08 -0.24 0.07 0.02 -0.07 24 6 0.05 -0.05 0.03 -0.05 0.05 -0.03 -0.02 0.01 -0.01 25 6 -0.04 0.00 -0.08 0.04 -0.00 0.08 0.01 -0.00 0.02 26 6 -0.04 0.08 0.04 0.04 -0.07 -0.04 0.01 -0.02 -0.01 27 6 0.04 -0.04 0.03 -0.04 0.04 -0.03 -0.01 0.01 -0.01 28 6 -0.04 0.00 -0.08 0.04 -0.00 0.08 0.01 -0.00 0.03 29 6 -0.04 0.07 0.04 0.04 -0.07 -0.04 0.01 -0.02 -0.01 30 1 0.21 -0.27 -0.01 -0.20 0.26 0.01 -0.06 0.08 0.00 31 1 0.20 -0.13 0.21 -0.19 0.13 -0.21 -0.06 0.04 -0.06 32 1 0.05 -0.06 0.02 -0.05 0.05 -0.02 -0.02 0.02 -0.00 33 1 0.19 -0.26 -0.00 -0.19 0.25 0.00 -0.06 0.08 0.00 34 1 0.21 -0.14 0.23 -0.22 0.13 -0.22 -0.06 0.04 -0.06 35 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 1631.5674 1633.9456 1634.9496 Red. masses -- 5.0926 5.1469 5.2223 Frc consts -- 7.9873 8.0961 8.2247 IR Inten -- 0.4054 0.9997 0.1916 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 0.01 2 6 0.11 -0.02 -0.03 -0.20 0.04 0.05 -0.01 0.00 -0.00 3 6 -0.09 -0.03 0.01 0.16 0.06 -0.01 0.01 0.00 -0.00 4 6 0.09 -0.04 -0.03 -0.16 0.07 0.05 -0.01 0.00 0.00 5 6 -0.18 0.03 0.05 0.31 -0.05 -0.08 0.02 -0.00 -0.00 6 6 0.11 0.01 -0.02 -0.18 -0.02 0.03 -0.01 -0.00 0.00 7 6 -0.07 0.07 0.04 0.12 -0.12 -0.06 0.01 -0.01 -0.00 8 1 0.00 -0.17 -0.06 0.01 0.28 0.09 0.00 0.02 0.00 9 1 0.02 -0.11 -0.04 -0.01 0.19 0.07 0.00 0.02 0.00 10 1 0.27 -0.05 -0.07 -0.46 0.08 0.12 -0.03 0.01 0.01 11 1 0.06 0.09 0.02 -0.10 -0.16 -0.03 -0.01 -0.01 -0.00 12 1 0.07 0.14 0.03 -0.11 -0.24 -0.06 -0.01 -0.01 -0.00 13 6 0.05 0.01 0.13 0.04 0.01 0.09 -0.07 -0.01 -0.17 14 6 0.01 0.01 -0.10 0.01 0.01 -0.07 -0.01 -0.01 0.13 15 6 0.09 0.02 0.10 0.05 0.01 0.06 -0.11 -0.03 -0.12 16 6 -0.08 -0.01 -0.20 -0.05 -0.01 -0.13 0.11 0.02 0.25 17 6 0.03 0.00 0.11 0.01 -0.00 0.08 -0.03 -0.00 -0.14 18 6 -0.10 -0.03 -0.07 -0.06 -0.02 -0.05 0.14 0.03 0.09 19 1 0.18 0.05 -0.02 0.12 0.04 -0.02 -0.24 -0.07 0.02 20 1 0.11 0.03 0.02 0.08 0.02 -0.00 -0.15 -0.04 -0.02 21 1 0.10 0.01 0.30 0.07 0.01 0.19 -0.13 -0.02 -0.38 22 1 -0.12 -0.04 0.07 -0.07 -0.02 0.05 0.16 0.05 -0.09 23 1 -0.14 -0.04 0.08 -0.09 -0.03 0.06 0.18 0.06 -0.10 24 6 -0.00 -0.08 -0.14 -0.00 -0.05 -0.07 -0.00 -0.09 -0.15 25 6 0.05 0.01 0.12 0.03 0.01 0.06 0.05 0.02 0.13 26 6 0.02 -0.10 -0.10 0.01 -0.05 -0.05 0.03 -0.10 -0.11 27 6 0.00 0.13 0.21 0.00 0.06 0.11 0.00 0.13 0.22 28 6 -0.02 -0.05 -0.12 -0.01 -0.02 -0.07 -0.02 -0.05 -0.13 29 6 -0.05 0.11 0.07 -0.02 0.06 0.04 -0.05 0.11 0.08 30 1 0.13 -0.15 0.03 0.07 -0.08 0.02 0.15 -0.16 0.03 31 1 0.08 -0.11 -0.00 0.05 -0.06 0.01 0.09 -0.12 0.00 32 1 -0.01 -0.18 -0.32 -0.01 -0.09 -0.16 -0.02 -0.18 -0.32 33 1 -0.10 0.08 -0.09 -0.05 0.04 -0.05 -0.11 0.09 -0.09 34 1 -0.14 0.11 -0.11 -0.07 0.06 -0.05 -0.15 0.12 -0.11 35 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 1650.0052 1650.6188 1651.7254 Red. masses -- 5.2828 5.2713 5.2501 Frc consts -- 8.4740 8.4618 8.4391 IR Inten -- 0.6255 2.0851 1.4098 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 -0.01 -0.05 -0.02 0.03 0.14 0.04 3 6 0.00 -0.00 -0.00 0.05 0.09 0.02 -0.12 -0.23 -0.06 4 6 -0.00 0.01 0.00 0.00 -0.10 -0.04 -0.01 0.26 0.09 5 6 0.01 -0.00 -0.00 0.02 0.05 0.01 -0.04 -0.13 -0.04 6 6 -0.00 0.01 0.00 -0.06 -0.09 -0.02 0.13 0.23 0.05 7 6 0.00 -0.01 -0.00 0.00 0.10 0.03 0.00 -0.25 -0.09 8 1 -0.01 0.02 0.01 0.06 -0.10 -0.05 -0.17 0.28 0.13 9 1 -0.01 -0.00 0.00 0.11 0.09 0.01 -0.28 -0.20 -0.02 10 1 -0.01 -0.00 0.00 0.01 0.06 0.02 -0.02 -0.15 -0.04 11 1 0.00 -0.01 -0.00 -0.07 0.12 0.05 0.17 -0.28 -0.13 12 1 0.00 -0.00 0.00 -0.12 -0.08 -0.01 0.30 0.21 0.02 13 6 0.09 0.03 -0.05 0.09 0.03 -0.05 0.04 0.01 -0.02 14 6 -0.16 -0.05 0.12 -0.15 -0.05 0.12 -0.06 -0.02 0.05 15 6 0.19 0.05 -0.03 0.18 0.05 -0.03 0.07 0.02 -0.01 16 6 -0.08 -0.03 0.06 -0.08 -0.03 0.06 -0.03 -0.01 0.02 17 6 0.15 0.05 -0.13 0.15 0.05 -0.13 0.06 0.02 -0.05 18 6 -0.18 -0.05 0.03 -0.17 -0.05 0.03 -0.07 -0.02 0.01 19 1 0.21 0.06 0.11 0.21 0.05 0.11 0.08 0.02 0.04 20 1 -0.13 -0.05 0.23 -0.12 -0.05 0.22 -0.04 -0.02 0.08 21 1 -0.12 -0.03 0.00 -0.12 -0.03 0.00 -0.04 -0.01 0.00 22 1 -0.23 -0.06 -0.11 -0.22 -0.06 -0.11 -0.08 -0.02 -0.04 23 1 0.13 0.05 -0.25 0.13 0.05 -0.24 0.05 0.02 -0.09 24 6 0.08 -0.07 0.05 -0.07 0.06 -0.04 -0.03 0.03 -0.02 25 6 -0.14 0.11 -0.12 0.12 -0.09 0.11 0.05 -0.04 0.05 26 6 0.13 -0.16 0.03 -0.12 0.14 -0.03 -0.05 0.06 -0.01 27 6 -0.07 0.07 -0.04 0.06 -0.06 0.04 0.03 -0.02 0.02 28 6 0.14 -0.11 0.13 -0.12 0.09 -0.11 -0.05 0.04 -0.05 29 6 -0.13 0.16 -0.03 0.12 -0.13 0.03 0.05 -0.06 0.01 30 1 0.13 -0.22 -0.10 -0.11 0.19 0.09 -0.04 0.08 0.04 31 1 -0.14 0.05 -0.23 0.13 -0.04 0.21 0.05 -0.02 0.08 32 1 -0.08 0.09 -0.04 0.07 -0.08 0.03 0.03 -0.04 0.01 33 1 -0.13 0.23 0.09 0.11 -0.20 -0.08 0.04 -0.08 -0.04 34 1 0.15 -0.04 0.23 -0.13 0.04 -0.21 -0.06 0.02 -0.10 35 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 85 86 87 A A A Frequencies -- 3181.2216 3182.2093 3183.4289 Red. masses -- 1.0850 1.0850 1.0851 Frc consts -- 6.4692 6.4733 6.4788 IR Inten -- 1.5117 0.1613 0.1208 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 -0.02 0.01 0.01 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.01 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 0.01 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 8 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.14 -0.05 0.01 9 1 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.35 -0.30 -0.17 10 1 0.00 0.01 0.00 0.01 0.02 0.01 0.14 0.58 0.17 11 1 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.49 -0.17 0.04 12 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.19 -0.16 -0.09 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.01 -0.00 -0.01 0.02 0.00 0.02 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.02 0.01 0.00 -0.04 -0.00 -0.00 0.00 16 6 0.02 0.01 -0.01 -0.04 -0.01 0.02 0.00 0.00 -0.00 17 6 -0.01 -0.00 -0.01 0.02 0.01 0.02 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 19 1 0.01 0.00 -0.04 -0.01 -0.01 0.09 0.00 0.00 -0.00 20 1 0.11 0.03 0.09 -0.27 -0.07 -0.23 0.01 0.00 0.01 21 1 -0.21 -0.06 0.08 0.49 0.15 -0.19 -0.02 -0.01 0.01 22 1 0.04 0.02 -0.26 -0.08 -0.05 0.52 0.00 0.00 -0.02 23 1 0.15 0.03 0.13 -0.21 -0.05 -0.19 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 -0.01 0.03 0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 26 6 -0.02 -0.01 -0.04 -0.01 -0.00 -0.02 0.00 0.00 0.00 27 6 0.03 -0.03 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 28 6 -0.01 0.02 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 0.03 0.01 0.08 0.02 0.00 0.04 -0.00 -0.00 -0.00 31 1 0.09 -0.23 -0.17 0.05 -0.13 -0.10 -0.00 0.01 0.01 32 1 -0.31 0.31 -0.17 -0.17 0.17 -0.09 0.01 -0.01 0.01 33 1 0.20 0.06 0.50 0.10 0.03 0.24 -0.01 -0.00 -0.02 34 1 0.12 -0.34 -0.25 0.04 -0.11 -0.08 -0.00 0.01 0.00 35 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 3189.3722 3191.5751 3192.4124 Red. masses -- 1.0880 1.0880 1.0880 Frc consts -- 6.5204 6.5297 6.5328 IR Inten -- 4.3738 11.8444 4.3598 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 0.03 -0.03 -0.01 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.02 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 8 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.22 -0.07 0.02 9 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.43 -0.37 -0.21 10 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.03 0.12 0.04 11 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.51 0.17 -0.04 12 1 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.37 0.31 0.18 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.02 0.00 0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 15 6 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.00 -0.00 0.00 16 6 0.02 0.00 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 17 6 -0.02 -0.00 -0.01 -0.04 -0.01 -0.03 0.00 0.00 0.00 18 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 19 1 0.01 0.01 -0.06 0.02 0.01 -0.15 -0.00 -0.00 0.00 20 1 0.19 0.05 0.16 0.41 0.10 0.35 -0.01 -0.00 -0.01 21 1 -0.17 -0.05 0.07 -0.24 -0.07 0.09 0.00 0.00 -0.00 22 1 -0.01 -0.01 0.11 -0.06 -0.04 0.42 0.00 0.00 -0.01 23 1 -0.20 -0.05 -0.17 -0.35 -0.08 -0.30 0.01 0.00 0.01 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.01 -0.04 -0.03 -0.01 0.01 0.01 -0.00 0.00 0.00 26 6 0.01 0.00 0.02 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 27 6 0.02 -0.02 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 28 6 -0.01 0.03 0.02 0.01 -0.02 -0.01 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 30 1 0.05 0.01 0.14 -0.03 -0.01 -0.08 -0.00 -0.00 -0.01 31 1 0.16 -0.39 -0.30 -0.08 0.21 0.16 -0.01 0.02 0.01 32 1 -0.27 0.26 -0.14 0.09 -0.09 0.05 0.00 -0.00 0.00 33 1 -0.07 -0.02 -0.19 0.07 0.02 0.18 0.01 0.00 0.02 34 1 -0.16 0.43 0.32 0.06 -0.18 -0.13 0.01 -0.01 -0.01 35 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3198.3105 3200.5577 3201.1113 Red. masses -- 1.0921 1.0921 1.0919 Frc consts -- 6.5821 6.5909 6.5922 IR Inten -- 19.9804 32.2001 13.4433 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 0.01 -0.01 -0.01 0.04 -0.03 -0.02 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.04 -0.01 6 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.03 -0.02 -0.01 7 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.00 8 1 0.00 0.00 -0.00 0.10 0.03 -0.01 0.29 0.10 -0.02 9 1 -0.01 0.01 0.01 -0.08 0.07 0.04 -0.28 0.24 0.13 10 1 0.00 0.01 0.00 0.04 0.15 0.04 0.13 0.50 0.15 11 1 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.11 -0.04 0.01 12 1 -0.01 0.00 0.00 -0.13 0.11 0.06 -0.43 0.36 0.21 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.01 0.00 0.01 -0.04 -0.01 -0.03 0.01 0.00 0.01 15 6 -0.00 -0.00 0.02 0.01 0.00 -0.02 -0.00 -0.00 0.00 16 6 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.00 17 6 0.02 0.00 0.01 -0.03 -0.01 -0.03 0.01 0.00 0.01 18 6 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.00 19 1 -0.01 -0.01 0.09 0.03 0.02 -0.20 -0.01 -0.00 0.06 20 1 -0.18 -0.04 -0.15 0.34 0.08 0.29 -0.10 -0.02 -0.08 21 1 -0.12 -0.04 0.05 0.37 0.11 -0.15 -0.11 -0.03 0.04 22 1 0.03 0.02 -0.19 -0.04 -0.02 0.22 0.01 0.01 -0.05 23 1 -0.15 -0.03 -0.13 0.41 0.09 0.35 -0.13 -0.03 -0.11 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 0.01 -0.03 -0.02 0.01 -0.02 -0.01 -0.00 0.01 0.00 26 6 -0.02 -0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 27 6 0.02 -0.02 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 28 6 0.01 -0.03 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.00 29 6 0.01 0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 30 1 -0.08 -0.02 -0.22 -0.03 -0.01 -0.09 0.01 0.00 0.03 31 1 -0.16 0.39 0.30 -0.06 0.14 0.11 0.02 -0.05 -0.04 32 1 -0.21 0.20 -0.12 -0.12 0.12 -0.07 0.04 -0.04 0.02 33 1 0.16 0.05 0.40 0.03 0.01 0.08 -0.01 -0.00 -0.03 34 1 -0.13 0.37 0.27 -0.07 0.19 0.14 0.03 -0.07 -0.05 35 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3207.7912 3208.9748 3209.2866 Red. masses -- 1.0957 1.0959 1.0948 Frc consts -- 6.6426 6.6487 6.6436 IR Inten -- 18.3787 23.6952 23.9121 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 -0.03 0.03 0.02 4 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 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 -0.04 -0.01 0.00 8 1 -0.01 -0.00 0.00 -0.03 -0.01 0.00 0.44 0.15 -0.03 9 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 10 1 -0.00 -0.01 -0.00 -0.01 -0.05 -0.02 0.09 0.38 0.11 11 1 -0.02 -0.01 0.00 -0.07 -0.02 0.01 0.56 0.19 -0.04 12 1 -0.01 0.01 0.01 -0.04 0.03 0.02 0.36 -0.30 -0.17 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.01 0.00 0.01 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.02 0.01 0.00 -0.05 0.00 0.00 -0.00 16 6 -0.02 -0.01 0.01 0.04 0.01 -0.01 0.00 0.00 -0.00 17 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 18 6 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.00 19 1 0.02 0.01 -0.10 -0.04 -0.02 0.26 -0.01 -0.00 0.03 20 1 0.08 0.02 0.07 -0.16 -0.04 -0.14 -0.02 -0.00 -0.02 21 1 0.20 0.06 -0.08 -0.45 -0.14 0.17 -0.05 -0.01 0.02 22 1 0.03 0.02 -0.21 -0.08 -0.05 0.54 -0.01 -0.01 0.05 23 1 -0.08 -0.02 -0.07 0.32 0.07 0.27 0.03 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 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 26 6 -0.02 -0.01 -0.05 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 27 6 -0.03 0.03 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 30 1 0.12 0.03 0.32 0.04 0.01 0.12 0.01 0.00 0.03 31 1 0.07 -0.17 -0.13 0.02 -0.05 -0.04 0.00 -0.01 -0.01 32 1 0.37 -0.37 0.20 0.12 -0.12 0.06 0.02 -0.02 0.01 33 1 0.20 0.06 0.50 0.07 0.02 0.19 0.01 0.00 0.04 34 1 -0.09 0.23 0.17 -0.05 0.13 0.09 -0.01 0.02 0.02 35 8 -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 -- 3215.1598 3216.3487 3218.0337 Red. masses -- 1.0955 1.0947 1.0940 Frc consts -- 6.6723 6.6721 6.6751 IR Inten -- 16.8637 10.7080 9.9510 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.06 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.72 0.24 -0.05 0.09 0.03 -0.01 0.04 0.01 -0.00 9 1 0.33 -0.28 -0.16 0.04 -0.03 -0.02 0.02 -0.01 -0.01 10 1 -0.07 -0.29 -0.09 -0.01 -0.04 -0.01 -0.00 -0.02 -0.00 11 1 -0.23 -0.08 0.02 -0.03 -0.01 0.00 -0.02 -0.01 0.00 12 1 -0.10 0.09 0.05 -0.01 0.01 0.01 -0.01 0.01 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 0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.08 19 1 0.01 0.00 -0.04 0.02 0.01 -0.10 -0.14 -0.08 0.89 20 1 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 0.27 0.07 0.23 21 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.15 0.04 -0.06 22 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.10 23 1 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.04 -0.01 -0.03 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 0.01 0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.00 -0.00 29 6 0.00 0.00 0.01 -0.03 -0.01 -0.07 -0.00 -0.00 -0.01 30 1 -0.04 -0.01 -0.11 0.30 0.08 0.80 0.03 0.01 0.08 31 1 0.02 -0.04 -0.03 -0.13 0.31 0.23 -0.01 0.03 0.02 32 1 0.01 -0.01 0.01 -0.14 0.14 -0.08 -0.02 0.02 -0.01 33 1 0.00 0.00 0.01 -0.05 -0.02 -0.12 -0.01 -0.00 -0.02 34 1 -0.00 0.00 0.00 0.02 -0.04 -0.03 0.00 -0.01 -0.01 35 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 8 and mass 15.99491 Molecular mass: 278.08605 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5480.192393 5634.351393 8877.308460 X 0.999686 -0.025019 0.001030 Y 0.025014 0.999676 0.004802 Z -0.001150 -0.004775 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01580 0.01537 0.00976 Rotational constants (GHZ): 0.32932 0.32031 0.20330 Zero-point vibrational energy 732878.7 (Joules/Mol) 175.16222 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.83 49.87 59.69 80.84 92.30 (Kelvin) 104.67 227.37 245.85 274.28 346.17 355.71 380.82 400.44 434.08 566.26 583.94 591.92 595.53 651.22 673.27 739.58 789.28 794.44 907.88 909.91 910.21 998.06 1018.72 1019.68 1025.09 1047.94 1048.71 1094.48 1099.52 1107.22 1245.20 1248.67 1255.42 1350.99 1351.81 1359.90 1407.67 1415.58 1419.58 1444.79 1452.21 1454.17 1460.10 1461.80 1462.33 1515.22 1517.34 1518.45 1592.32 1593.36 1601.33 1604.08 1622.19 1628.25 1719.04 1719.49 1721.10 1738.72 1747.98 1753.49 1759.08 1911.62 1922.31 1923.56 1961.97 1966.71 1970.54 2129.26 2135.05 2136.00 2203.60 2205.36 2209.42 2347.46 2350.88 2352.33 2373.99 2374.87 2376.46 4577.07 4578.49 4580.24 4588.80 4591.96 4593.17 4601.66 4604.89 4605.69 4615.30 4617.00 4617.45 4625.90 4627.61 4630.03 Zero-point correction= 0.279139 (Hartree/Particle) Thermal correction to Energy= 0.295913 Thermal correction to Enthalpy= 0.296857 Thermal correction to Gibbs Free Energy= 0.231798 Sum of electronic and zero-point Energies= -1111.271267 Sum of electronic and thermal Energies= -1111.254493 Sum of electronic and thermal Enthalpies= -1111.253549 Sum of electronic and thermal Free Energies= -1111.318608 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 185.688 65.738 136.928 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.767 Rotational 0.889 2.981 33.971 Vibrational 183.911 59.776 60.190 Vibration 1 0.593 1.987 7.700 Vibration 2 0.594 1.983 5.543 Vibration 3 0.594 1.981 5.187 Vibration 4 0.596 1.975 4.587 Vibration 5 0.597 1.971 4.325 Vibration 6 0.599 1.967 4.078 Vibration 7 0.621 1.894 2.573 Vibration 8 0.626 1.878 2.426 Vibration 9 0.634 1.853 2.222 Vibration 10 0.658 1.778 1.798 Vibration 11 0.661 1.767 1.750 Vibration 12 0.671 1.738 1.631 Vibration 13 0.679 1.714 1.544 Vibration 14 0.694 1.670 1.407 Vibration 15 0.761 1.484 0.987 Vibration 16 0.771 1.457 0.941 Vibration 17 0.775 1.445 0.922 Vibration 18 0.778 1.440 0.913 Vibration 19 0.811 1.355 0.788 Vibration 20 0.825 1.321 0.743 Vibration 21 0.869 1.219 0.624 Vibration 22 0.904 1.143 0.547 Vibration 23 0.908 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.240038-106 -106.619720 -245.500978 Total V=0 0.595780D+22 21.775086 50.138988 Vib (Bot) 0.222204-121 -121.653249 -280.116958 Vib (Bot) 1 0.177154D+02 1.248352 2.874436 Vib (Bot) 2 0.597178D+01 0.776104 1.787044 Vib (Bot) 3 0.498671D+01 0.697814 1.606775 Vib (Bot) 4 0.367682D+01 0.565472 1.302049 Vib (Bot) 5 0.321729D+01 0.507490 1.168540 Vib (Bot) 6 0.283396D+01 0.452393 1.041673 Vib (Bot) 7 0.128003D+01 0.107219 0.246882 Vib (Bot) 8 0.117902D+01 0.071523 0.164687 Vib (Bot) 9 0.104963D+01 0.021038 0.048442 Vib (Bot) 10 0.814729D+00 -0.088987 -0.204899 Vib (Bot) 11 0.790473D+00 -0.102113 -0.235124 Vib (Bot) 12 0.732114D+00 -0.135421 -0.311819 Vib (Bot) 13 0.691403D+00 -0.160269 -0.369033 Vib (Bot) 14 0.629750D+00 -0.200832 -0.462432 Vib (Bot) 15 0.454992D+00 -0.341996 -0.787474 Vib (Bot) 16 0.437272D+00 -0.359249 -0.827201 Vib (Bot) 17 0.429587D+00 -0.366949 -0.844931 Vib (Bot) 18 0.426185D+00 -0.370402 -0.852882 Vib (Bot) 19 0.378069D+00 -0.422429 -0.972679 Vib (Bot) 20 0.361079D+00 -0.442398 -1.018659 Vib (Bot) 21 0.315727D+00 -0.500689 -1.152879 Vib (Bot) 22 0.286459D+00 -0.542937 -1.250158 Vib (Bot) 23 0.283620D+00 -0.547263 -1.260119 Vib (V=0) 0.551514D+07 6.741557 15.523008 Vib (V=0) 1 0.182225D+02 1.260608 2.902657 Vib (V=0) 2 0.649267D+01 0.812423 1.870674 Vib (V=0) 3 0.551171D+01 0.741286 1.706875 Vib (V=0) 4 0.421066D+01 0.624350 1.437620 Vib (V=0) 5 0.375591D+01 0.574715 1.323331 Vib (V=0) 6 0.337773D+01 0.528624 1.217202 Vib (V=0) 7 0.187422D+01 0.272820 0.628191 Vib (V=0) 8 0.178066D+01 0.250582 0.576986 Vib (V=0) 9 0.166264D+01 0.220798 0.508407 Vib (V=0) 10 0.145592D+01 0.163138 0.375638 Vib (V=0) 11 0.143533D+01 0.156953 0.361397 Vib (V=0) 12 0.138656D+01 0.141939 0.326827 Vib (V=0) 13 0.135325D+01 0.131378 0.302510 Vib (V=0) 14 0.130411D+01 0.115313 0.265517 Vib (V=0) 15 0.117603D+01 0.070419 0.162145 Vib (V=0) 16 0.116423D+01 0.066040 0.152063 Vib (V=0) 17 0.115920D+01 0.064158 0.147730 Vib (V=0) 18 0.115699D+01 0.063329 0.145820 Vib (V=0) 19 0.112685D+01 0.051865 0.119423 Vib (V=0) 20 0.111675D+01 0.047955 0.110421 Vib (V=0) 21 0.109134D+01 0.037960 0.087407 Vib (V=0) 22 0.107625D+01 0.031911 0.073479 Vib (V=0) 23 0.107484D+01 0.031344 0.072171 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182273D+09 8.260723 19.021017 Rotational 0.592661D+07 6.772806 15.594962 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000003795 -0.000004527 0.000000099 2 6 -0.000011306 0.000004181 0.000001079 3 6 0.000001607 -0.000002572 0.000000531 4 6 0.000000956 0.000000654 -0.000000486 5 6 -0.000001589 -0.000000074 0.000000503 6 6 0.000000946 0.000000411 0.000000205 7 6 0.000003365 -0.000001122 -0.000000120 8 1 -0.000001060 0.000000593 -0.000000766 9 1 -0.000000570 0.000000346 -0.000000178 10 1 -0.000000465 -0.000000548 -0.000000052 11 1 -0.000000375 -0.000000060 0.000000207 12 1 0.000000093 0.000001356 -0.000000155 13 6 0.000000471 -0.000000454 0.000000204 14 6 0.000000532 -0.000002490 -0.000000623 15 6 -0.000000800 -0.000000861 -0.000000987 16 6 -0.000000612 0.000001277 0.000000317 17 6 0.000001553 -0.000001045 -0.000000415 18 6 0.000000072 0.000000643 0.000000020 19 1 -0.000000097 0.000000170 -0.000000500 20 1 0.000000350 -0.000000020 -0.000000167 21 1 0.000000224 0.000000165 -0.000000548 22 1 0.000000494 0.000000271 -0.000000169 23 1 0.000001003 0.000001342 0.000000456 24 6 0.000002935 -0.000002210 0.000000394 25 6 0.000000033 0.000001638 0.000000655 26 6 -0.000000309 -0.000000593 0.000000386 27 6 0.000000816 -0.000000635 -0.000000608 28 6 0.000000457 0.000001253 0.000000339 29 6 -0.000001695 0.000000945 0.000001056 30 1 0.000001210 0.000000205 -0.000000321 31 1 0.000000465 -0.000000396 0.000000330 32 1 0.000000127 0.000000033 0.000000298 33 1 0.000000152 0.000000092 0.000000042 34 1 -0.000000197 -0.000000159 -0.000000383 35 8 -0.000002583 0.000002189 -0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011306 RMS 0.000001615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005295 RMS 0.000000917 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 --- 0.00026 0.00272 0.00459 0.01221 0.01244 Eigenvalues --- 0.01356 0.01692 0.01722 0.01747 0.01753 Eigenvalues --- 0.01754 0.01763 0.02103 0.02111 0.02157 Eigenvalues --- 0.02375 0.02416 0.02448 0.02524 0.02540 Eigenvalues --- 0.02554 0.02709 0.02711 0.02725 0.02760 Eigenvalues --- 0.02790 0.02795 0.02803 0.02815 0.02819 Eigenvalues --- 0.07689 0.08530 0.08738 0.11058 0.11080 Eigenvalues --- 0.11097 0.11596 0.11679 0.11767 0.12147 Eigenvalues --- 0.12209 0.12272 0.12520 0.12549 0.12557 Eigenvalues --- 0.12983 0.13013 0.13166 0.13640 0.15084 Eigenvalues --- 0.15662 0.17212 0.17381 0.17490 0.17823 Eigenvalues --- 0.17948 0.19257 0.19339 0.19409 0.19437 Eigenvalues --- 0.19472 0.19571 0.22258 0.22389 0.24248 Eigenvalues --- 0.28461 0.28629 0.28670 0.35796 0.35872 Eigenvalues --- 0.35874 0.35915 0.35933 0.35967 0.36097 Eigenvalues --- 0.36166 0.36177 0.36212 0.36255 0.36267 Eigenvalues --- 0.36455 0.36508 0.36534 0.41076 0.41197 Eigenvalues --- 0.41374 0.41903 0.41923 0.41968 0.46762 Eigenvalues --- 0.46832 0.46927 0.47089 0.47134 0.47223 Eigenvalues --- 0.51078 0.51114 0.51135 0.56978 Angle between quadratic step and forces= 81.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026935 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 3.46047 -0.00000 0.00000 -0.00000 -0.00000 3.46047 R2 3.46518 -0.00000 0.00000 -0.00001 -0.00001 3.46518 R3 3.46191 0.00000 0.00000 0.00001 0.00001 3.46192 R4 2.84307 -0.00000 0.00000 -0.00000 -0.00000 2.84306 R5 2.65488 0.00000 0.00000 0.00001 0.00001 2.65489 R6 2.64992 -0.00000 0.00000 -0.00001 -0.00001 2.64991 R7 2.63378 -0.00000 0.00000 -0.00000 -0.00000 2.63378 R8 2.05316 0.00000 0.00000 0.00000 0.00000 2.05317 R9 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R10 2.05350 -0.00000 0.00000 -0.00000 -0.00000 2.05350 R11 2.63667 -0.00000 0.00000 -0.00000 -0.00000 2.63667 R12 2.05378 -0.00000 0.00000 -0.00000 -0.00000 2.05378 R13 2.63799 0.00000 0.00000 0.00000 0.00000 2.63799 R14 2.05359 -0.00000 0.00000 0.00000 0.00000 2.05359 R15 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R16 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R17 2.64827 -0.00000 0.00000 -0.00000 -0.00000 2.64827 R18 2.63484 0.00000 0.00000 0.00000 0.00000 2.63484 R19 2.05329 0.00000 0.00000 0.00001 0.00001 2.05329 R20 2.64124 -0.00000 0.00000 -0.00000 -0.00000 2.64124 R21 2.05373 -0.00000 0.00000 0.00000 0.00000 2.05373 R22 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R23 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05392 R24 2.63853 -0.00000 0.00000 -0.00000 -0.00000 2.63853 R25 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 R26 2.05204 -0.00000 0.00000 -0.00000 -0.00000 2.05204 R27 2.65130 0.00000 0.00000 0.00001 0.00001 2.65130 R28 2.64966 0.00000 0.00000 -0.00000 -0.00000 2.64966 R29 2.63664 -0.00000 0.00000 -0.00000 -0.00000 2.63663 R30 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 R31 2.63953 0.00000 0.00000 0.00000 0.00000 2.63953 R32 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R33 2.63833 -0.00000 0.00000 -0.00000 -0.00000 2.63833 R34 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R35 2.63674 0.00000 0.00000 0.00000 0.00000 2.63674 R36 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R37 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 A1 1.85598 -0.00000 0.00000 -0.00002 -0.00002 1.85596 A2 1.83915 -0.00000 0.00000 -0.00001 -0.00001 1.83915 A3 2.00445 0.00000 0.00000 0.00003 0.00003 2.00449 A4 1.85757 0.00000 0.00000 0.00002 0.00002 1.85759 A5 1.94262 -0.00000 0.00000 -0.00001 -0.00001 1.94261 A6 1.95420 -0.00000 0.00000 -0.00001 -0.00001 1.95418 A7 2.07556 -0.00001 0.00000 -0.00002 -0.00002 2.07554 A8 2.12615 0.00000 0.00000 0.00001 0.00001 2.12616 A9 2.07729 0.00000 0.00000 -0.00000 -0.00000 2.07729 A10 2.10290 0.00000 0.00000 0.00000 0.00000 2.10291 A11 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A12 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A13 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A14 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A15 2.09674 0.00000 0.00000 0.00000 0.00000 2.09674 A16 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A17 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A18 2.09548 0.00000 0.00000 -0.00000 -0.00000 2.09548 A19 2.09647 0.00000 0.00000 0.00000 0.00000 2.09648 A20 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A21 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08996 A22 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A23 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A24 2.08763 0.00000 0.00000 0.00000 0.00000 2.08763 A25 2.16257 -0.00000 0.00000 -0.00000 -0.00000 2.16257 A26 2.03621 0.00000 0.00000 0.00000 0.00000 2.03621 A27 2.08426 0.00000 0.00000 -0.00000 -0.00000 2.08426 A28 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A29 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A30 2.08378 0.00000 0.00000 -0.00000 -0.00000 2.08378 A31 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A32 2.09163 -0.00000 0.00000 -0.00000 -0.00000 2.09163 A33 2.09628 0.00000 0.00000 0.00000 0.00000 2.09629 A34 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A35 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A36 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A37 2.09569 -0.00000 0.00000 0.00000 0.00000 2.09569 A38 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A39 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A40 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A41 2.07240 0.00000 0.00000 -0.00000 -0.00000 2.07240 A42 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A43 2.16175 -0.00000 0.00000 -0.00000 -0.00000 2.16175 A44 2.03814 0.00000 0.00000 0.00001 0.00001 2.03815 A45 2.08308 -0.00000 0.00000 -0.00001 -0.00001 2.08308 A46 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A47 2.09888 -0.00000 0.00000 -0.00000 -0.00000 2.09888 A48 2.08508 0.00000 0.00000 -0.00000 -0.00000 2.08508 A49 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A50 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A51 2.09646 -0.00000 0.00000 -0.00000 -0.00000 2.09645 A52 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A53 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A54 2.09547 0.00000 0.00000 0.00000 0.00000 2.09548 A55 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A56 2.09609 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A58 2.09898 0.00000 0.00000 0.00000 0.00000 2.09899 A59 2.07529 0.00000 0.00000 0.00000 0.00000 2.07529 A60 2.10881 -0.00000 0.00000 -0.00001 -0.00001 2.10881 D1 -2.84014 -0.00000 0.00000 0.00016 0.00016 -2.83999 D2 0.40063 -0.00000 0.00000 0.00027 0.00027 0.40090 D3 -0.87270 -0.00000 0.00000 0.00017 0.00017 -0.87253 D4 2.36807 0.00000 0.00000 0.00028 0.00028 2.36835 D5 1.28630 0.00000 0.00000 0.00017 0.00017 1.28647 D6 -1.75611 0.00000 0.00000 0.00028 0.00028 -1.75582 D7 1.07171 -0.00000 0.00000 -0.00035 -0.00035 1.07136 D8 -2.08821 -0.00000 0.00000 -0.00033 -0.00033 -2.08854 D9 -0.88297 0.00000 0.00000 -0.00034 -0.00034 -0.88331 D10 2.24029 0.00000 0.00000 -0.00032 -0.00032 2.23997 D11 -3.01663 -0.00000 0.00000 -0.00033 -0.00033 -3.01696 D12 0.10663 0.00000 0.00000 -0.00031 -0.00031 0.10632 D13 -0.63335 0.00000 0.00000 -0.00015 -0.00015 -0.63349 D14 2.53056 0.00000 0.00000 -0.00010 -0.00010 2.53046 D15 1.33298 -0.00000 0.00000 -0.00017 -0.00017 1.33281 D16 -1.78630 -0.00000 0.00000 -0.00012 -0.00012 -1.78642 D17 -2.82389 -0.00000 0.00000 -0.00018 -0.00018 -2.82406 D18 0.34003 -0.00000 0.00000 -0.00013 -0.00013 0.33989 D19 -3.05513 0.00000 0.00000 0.00009 0.00009 -3.05503 D20 0.08685 0.00000 0.00000 0.00012 0.00012 0.08697 D21 -0.00990 -0.00000 0.00000 -0.00002 -0.00002 -0.00992 D22 3.13207 0.00000 0.00000 0.00001 0.00001 3.13209 D23 3.05253 -0.00000 0.00000 -0.00009 -0.00009 3.05244 D24 -0.08981 -0.00000 0.00000 -0.00011 -0.00011 -0.08992 D25 0.01022 0.00000 0.00000 0.00002 0.00002 0.01024 D26 -3.13212 0.00000 0.00000 0.00000 0.00000 -3.13212 D27 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D28 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13928 D29 -3.13882 -0.00000 0.00000 -0.00002 -0.00002 -3.13884 D30 0.00192 -0.00000 0.00000 -0.00002 -0.00002 0.00190 D31 0.00342 -0.00000 0.00000 -0.00001 -0.00001 0.00341 D32 -3.14057 -0.00000 0.00000 -0.00001 -0.00001 -3.14059 D33 -3.13733 -0.00000 0.00000 -0.00000 -0.00000 -3.13733 D34 0.00187 -0.00000 0.00000 -0.00001 -0.00001 0.00186 D35 -0.00310 0.00000 0.00000 0.00001 0.00001 -0.00308 D36 3.13742 0.00000 0.00000 0.00001 0.00001 3.13743 D37 3.14089 0.00000 0.00000 0.00002 0.00002 3.14091 D38 -0.00177 0.00000 0.00000 0.00002 0.00002 -0.00175 D39 -0.00380 -0.00000 0.00000 -0.00002 -0.00002 -0.00382 D40 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D41 3.13886 -0.00000 0.00000 -0.00002 -0.00002 3.13885 D42 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D43 3.12854 0.00000 0.00000 0.00001 0.00001 3.12855 D44 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D45 0.00575 0.00000 0.00000 -0.00001 -0.00001 0.00575 D46 -3.13031 0.00000 0.00000 -0.00002 -0.00002 -3.13033 D47 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D48 0.00515 -0.00000 0.00000 0.00001 0.00001 0.00515 D49 -0.00540 -0.00000 0.00000 0.00001 0.00001 -0.00540 D50 3.12928 -0.00000 0.00000 0.00002 0.00002 3.12930 D51 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D52 -3.14041 0.00000 0.00000 -0.00000 -0.00000 -3.14041 D53 3.13380 -0.00000 0.00000 0.00002 0.00002 3.13381 D54 -0.00429 -0.00000 0.00000 0.00001 0.00001 -0.00428 D55 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00150 D56 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D57 3.13657 -0.00000 0.00000 0.00001 0.00001 3.13658 D58 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D59 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00185 D60 -3.13745 0.00000 0.00000 -0.00001 -0.00001 -3.13746 D61 3.13981 -0.00000 0.00000 0.00000 0.00000 3.13981 D62 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00050 D63 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D64 -3.13289 0.00000 0.00000 -0.00002 -0.00002 -3.13291 D65 3.14093 0.00000 0.00000 0.00001 0.00001 3.14094 D66 0.00642 0.00000 0.00000 -0.00001 -0.00001 0.00640 D67 -3.10665 0.00000 0.00000 0.00003 0.00003 -3.10662 D68 0.05791 0.00000 0.00000 0.00003 0.00003 0.05794 D69 0.01208 -0.00000 0.00000 -0.00001 -0.00001 0.01207 D70 -3.10654 -0.00000 0.00000 -0.00002 -0.00002 -3.10656 D71 3.10965 -0.00000 0.00000 -0.00003 -0.00003 3.10962 D72 -0.04681 -0.00000 0.00000 -0.00003 -0.00003 -0.04684 D73 -0.01068 0.00000 0.00000 0.00002 0.00002 -0.01066 D74 3.11605 -0.00000 0.00000 0.00001 0.00001 3.11606 D75 -0.00426 -0.00000 0.00000 0.00001 0.00001 -0.00425 D76 -3.13783 -0.00000 0.00000 0.00000 0.00000 -3.13783 D77 3.11455 0.00000 0.00000 0.00001 0.00001 3.11455 D78 -0.01902 0.00000 0.00000 0.00000 0.00000 -0.01902 D79 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00507 D80 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D81 3.12847 0.00000 0.00000 0.00001 0.00001 3.12847 D82 -0.00533 0.00000 0.00000 0.00000 0.00000 -0.00533 D83 0.00648 0.00000 0.00000 -0.00000 -0.00000 0.00648 D84 -3.13033 0.00000 0.00000 -0.00000 -0.00000 -3.13033 D85 3.14027 0.00000 0.00000 0.00001 0.00001 3.14027 D86 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D87 0.00145 -0.00000 0.00000 -0.00001 -0.00001 0.00144 D88 -3.12499 0.00000 0.00000 -0.00001 -0.00001 -3.12499 D89 3.13828 -0.00000 0.00000 -0.00001 -0.00001 3.13827 D90 0.01183 0.00000 0.00000 -0.00000 -0.00000 0.01183 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-9.889514D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8312 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8337 -DE/DX = 0.0 ! ! R3 R(1,24) 1.832 -DE/DX = 0.0 ! ! R4 R(1,35) 1.5045 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4049 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3937 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0865 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3971 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.396 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R16 R(13,14) 1.403 -DE/DX = 0.0 ! ! R17 R(13,18) 1.4014 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3943 -DE/DX = 0.0 ! ! R19 R(14,23) 1.0866 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3977 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0868 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3954 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0869 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3963 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0867 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0859 -DE/DX = 0.0 ! ! R27 R(24,25) 1.403 -DE/DX = 0.0 ! ! R28 R(24,29) 1.4021 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3952 -DE/DX = 0.0 ! ! R30 R(25,34) 1.0868 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3968 -DE/DX = 0.0 ! ! R32 R(26,33) 1.0868 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3961 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0869 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3953 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0867 -DE/DX = 0.0 ! ! R37 R(29,30) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,13) 106.3398 -DE/DX = 0.0 ! ! A2 A(2,1,24) 105.3756 -DE/DX = 0.0 ! ! A3 A(2,1,35) 114.8468 -DE/DX = 0.0 ! ! A4 A(13,1,24) 106.4311 -DE/DX = 0.0 ! ! A5 A(13,1,35) 111.3039 -DE/DX = 0.0 ! ! A6 A(24,1,35) 111.9672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9209 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.8192 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0202 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4874 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.8698 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.6428 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0452 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8207 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1341 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9112 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0265 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0621 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.119 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.135 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.746 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4142 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.9736 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6121 -DE/DX = 0.0 ! ! A25 A(1,13,14) 123.9062 -DE/DX = 0.0 ! ! A26 A(1,13,18) 116.6662 -DE/DX = 0.0 ! ! A27 A(14,13,18) 119.4194 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.245 -DE/DX = 0.0 ! ! A29 A(13,14,23) 120.3626 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.3917 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.0501 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.8416 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.1081 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.99 -DE/DX = 0.0 ! ! A35 A(15,16,21) 119.9274 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.0822 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.074 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1199 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.806 -DE/DX = 0.0 ! ! A40 A(13,18,17) 120.2207 -DE/DX = 0.0 ! ! A41 A(13,18,19) 118.7399 -DE/DX = 0.0 ! ! A42 A(17,18,19) 121.0382 -DE/DX = 0.0 ! ! A43 A(1,24,25) 123.8593 -DE/DX = 0.0 ! ! A44 A(1,24,29) 116.7766 -DE/DX = 0.0 ! ! A45 A(25,24,29) 119.352 -DE/DX = 0.0 ! ! A46 A(24,25,26) 120.2642 -DE/DX = 0.0 ! ! A47 A(24,25,34) 120.2567 -DE/DX = 0.0 ! ! A48 A(26,25,34) 119.4661 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.0513 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.829 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.1181 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.9794 -DE/DX = 0.0 ! ! A53 A(26,27,32) 119.9572 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.0618 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.086 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.0973 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.8161 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.2629 -DE/DX = 0.0 ! ! A59 A(24,29,30) 118.9054 -DE/DX = 0.0 ! ! A60 A(28,29,30) 120.8261 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -162.7283 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 22.9544 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) -50.0021 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) 135.6807 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 73.6998 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -100.6175 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 61.4047 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -119.6456 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) -50.5905 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) 128.3592 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) -172.8402 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) 6.1095 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) -36.2881 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) 144.9907 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) 76.374 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) -102.3473 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) -161.7967 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) 19.4821 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -175.0458 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 4.9761 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -0.5673 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) 179.4546 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) 174.8971 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) -5.1457 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.5853 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) -179.4575 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.1804 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) -179.868 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) -179.8414 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) 0.1102 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 0.1957 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) -179.9417 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) -179.7558 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.1069 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -0.1774 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) 179.7611 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) 179.96 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) -0.1015 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.2176 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 179.8251 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) 179.8436 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) -0.1137 -DE/DX = 0.0 ! ! D43 D(1,13,14,15) 179.2522 -DE/DX = 0.0 ! ! D44 D(1,13,14,23) -0.4312 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) 0.3297 -DE/DX = 0.0 ! ! D46 D(18,13,14,23) -179.3537 -DE/DX = 0.0 ! ! D47 D(1,13,18,17) -179.3088 -DE/DX = 0.0 ! ! D48 D(1,13,18,19) 0.295 -DE/DX = 0.0 ! ! D49 D(14,13,18,17) -0.3095 -DE/DX = 0.0 ! ! D50 D(14,13,18,19) 179.2943 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) -0.1332 -DE/DX = 0.0 ! ! D52 D(13,14,15,22) -179.9323 -DE/DX = 0.0 ! ! D53 D(23,14,15,16) 179.5534 -DE/DX = 0.0 ! ! D54 D(23,14,15,22) -0.2458 -DE/DX = 0.0 ! ! D55 D(14,15,16,17) -0.0862 -DE/DX = 0.0 ! ! D56 D(14,15,16,21) -179.878 -DE/DX = 0.0 ! ! D57 D(22,15,16,17) 179.7124 -DE/DX = 0.0 ! ! D58 D(22,15,16,21) -0.0793 -DE/DX = 0.0 ! ! D59 D(15,16,17,18) 0.1064 -DE/DX = 0.0 ! ! D60 D(15,16,17,20) -179.7624 -DE/DX = 0.0 ! ! D61 D(21,16,17,18) 179.8978 -DE/DX = 0.0 ! ! D62 D(21,16,17,20) 0.029 -DE/DX = 0.0 ! ! D63 D(16,17,18,13) 0.0929 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) -179.5016 -DE/DX = 0.0 ! ! D65 D(20,17,18,13) 179.9621 -DE/DX = 0.0 ! ! D66 D(20,17,18,19) 0.3676 -DE/DX = 0.0 ! ! D67 D(1,24,25,26) -177.998 -DE/DX = 0.0 ! ! D68 D(1,24,25,34) 3.3181 -DE/DX = 0.0 ! ! D69 D(29,24,25,26) 0.6922 -DE/DX = 0.0 ! ! D70 D(29,24,25,34) -177.9917 -DE/DX = 0.0 ! ! D71 D(1,24,29,28) 178.1699 -DE/DX = 0.0 ! ! D72 D(1,24,29,30) -2.6817 -DE/DX = 0.0 ! ! D73 D(25,24,29,28) -0.6118 -DE/DX = 0.0 ! ! D74 D(25,24,29,30) 178.5366 -DE/DX = 0.0 ! ! D75 D(24,25,26,27) -0.244 -DE/DX = 0.0 ! ! D76 D(24,25,26,33) -179.7842 -DE/DX = 0.0 ! ! D77 D(34,25,26,27) 178.4503 -DE/DX = 0.0 ! ! D78 D(34,25,26,33) -1.09 -DE/DX = 0.0 ! ! D79 D(25,26,27,28) -0.2909 -DE/DX = 0.0 ! ! D80 D(25,26,27,32) -179.8441 -DE/DX = 0.0 ! ! D81 D(33,26,27,28) 179.248 -DE/DX = 0.0 ! ! D82 D(33,26,27,32) -0.3052 -DE/DX = 0.0 ! ! D83 D(26,27,28,29) 0.3713 -DE/DX = 0.0 ! ! D84 D(26,27,28,31) -179.3546 -DE/DX = 0.0 ! ! D85 D(32,27,28,29) 179.924 -DE/DX = 0.0 ! ! D86 D(32,27,28,31) 0.1981 -DE/DX = 0.0 ! ! D87 D(27,28,29,24) 0.0832 -DE/DX = 0.0 ! ! D88 D(27,28,29,30) -179.0487 -DE/DX = 0.0 ! ! D89 D(31,28,29,24) 179.8099 -DE/DX = 0.0 ! ! D90 D(31,28,29,30) 0.6781 -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 0.164706D+01 0.418642D+01 0.139644D+02 x -0.715100D+00 -0.181760D+01 -0.606287D+01 y 0.128404D+01 0.326372D+01 0.108866D+02 z 0.743424D+00 0.188960D+01 0.630301D+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 0.199592D+03 0.295765D+02 0.329083D+02 aniso 0.659523D+02 0.977313D+01 0.108741D+02 xx 0.213374D+03 0.316188D+02 0.351806D+02 yx 0.317992D+02 0.471216D+01 0.524298D+01 yy 0.175685D+03 0.260338D+02 0.289665D+02 zx 0.257798D+01 0.382017D+00 0.425051D+00 zy -0.211677D+00 -0.313672D-01 -0.349008D-01 zz 0.209719D+03 0.310771D+02 0.345779D+02 ---------------------------------------------------------------------- Dipole orientation: 15 -0.09396447 0.16229697 -0.15274101 6 1.42951793 -2.60877623 1.25260367 6 4.07802766 -2.78409514 1.19719766 6 5.29233645 -4.95129735 2.07213012 6 3.87616047 -6.97382665 3.00695254 6 1.24418968 -6.82434737 3.05634228 6 0.02482686 -4.65540308 2.18008910 1 -2.02391917 -4.55789746 2.22067868 1 0.13557088 -8.39641842 3.77522938 1 4.82372868 -8.66278967 3.69072830 1 7.34220363 -5.06338368 2.02353968 1 5.19128071 -1.22050693 0.46826448 6 -3.32068214 0.24499083 1.10779710 6 -3.89619919 0.49261462 3.68392734 6 -6.40620305 0.56869446 4.48172103 6 -8.36153630 0.40348494 2.71380144 6 -7.80194709 0.16563668 0.14798440 6 -5.29003178 0.08818741 -0.65583608 1 -4.82082968 -0.08101490 -2.64633664 1 -9.31913873 0.04419960 -1.23073708 1 -10.31679832 0.46695626 3.33951141 1 -6.83789356 0.76290632 6.48015381 1 -2.39210629 0.63655938 5.07423843 6 1.55255647 2.89518003 1.19081992 6 2.44427402 3.00279701 3.68533929 6 3.61148446 5.18866860 4.58614345 6 3.90576683 7.27896514 3.00148031 6 3.04166431 7.17712582 0.51074523 6 1.87089636 4.99465622 -0.39397206 1 1.21623141 4.88019910 -2.33564661 1 3.28652655 8.79423031 -0.73118054 1 4.81971869 8.97852991 3.70474163 1 4.30323416 5.25508700 6.51877975 1 2.26753181 1.37031857 4.91878120 8 -0.09389958 0.21254208 -2.99536282 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.164706D+01 0.418642D+01 0.139644D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.164706D+01 0.418642D+01 0.139644D+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 0.199592D+03 0.295765D+02 0.329083D+02 aniso 0.659523D+02 0.977313D+01 0.108741D+02 xx 0.225446D+03 0.334076D+02 0.371710D+02 yx 0.124377D+02 0.184308D+01 0.205070D+01 yy 0.206295D+03 0.305697D+02 0.340134D+02 zx 0.112150D+02 0.166189D+01 0.184911D+01 zy -0.168182D+02 -0.249220D+01 -0.277294D+01 zz 0.167037D+03 0.247523D+02 0.275407D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-41\Freq\RB3LYP\6-31G(d)\C18H15O1P1\AVANAARTSEN\06-A pr-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C18H15OP\\0,1\P,0.0118556853,-0.0246893943,-0.1250255545\C, 0.0484830884,-0.1092347667,1.7038557858\C,1.2590792068,0.1408363257,2. 3714465323\C,1.3497346022,-0.0149444465,3.7534815703\C,0.233281224,-0. 426148121,4.485780957\C,-0.9715061913,-0.6846078709,3.8312130551\C,-1. 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SOPHOCLES Job cpu time: 0 days 2 hours 11 minutes 6.8 seconds. Elapsed time: 0 days 2 hours 11 minutes 6.5 seconds. File lengths (MBytes): RWF= 465 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 01:12:02 2019.