Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269279/Gau-407510.inp" -scrdir="/scratch/webmo-1704971/269279/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 407512. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) ----------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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; ---------------------------- C26H28O2N2 Ugi Model CREST 2 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 N 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 16 A20 15 D19 0 H 22 B22 17 A21 16 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 16 D24 0 N 16 B27 15 A26 14 D25 0 C 28 B28 16 A27 15 D26 0 C 29 B29 28 A28 16 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 C 33 B33 32 A32 31 D31 0 C 30 B34 29 A33 28 D32 0 H 35 B35 30 A34 29 D33 0 H 34 B36 33 A35 32 D34 0 H 33 B37 32 A36 31 D35 0 H 32 B38 31 A37 30 D36 0 H 31 B39 30 A38 29 D37 0 H 29 B40 28 A39 16 D38 0 H 29 B41 28 A40 16 D39 0 C 28 B42 16 A41 15 D40 0 C 43 B43 28 A42 16 D41 0 C 44 B44 43 A43 28 D42 0 C 45 B45 44 A44 43 D43 0 C 46 B46 45 A45 44 D44 0 C 47 B47 46 A46 45 D45 0 C 44 B48 43 A47 28 D46 0 H 49 B49 44 A48 43 D47 0 H 48 B50 47 A49 46 D48 0 H 47 B51 46 A50 45 D49 0 H 46 B52 45 A51 44 D50 0 H 45 B53 44 A52 43 D51 0 O 43 B54 28 A53 16 D52 0 H 16 B55 15 A54 14 D53 0 O 15 B56 14 A55 1 D54 0 H 14 B57 1 A56 2 D55 0 Variables: B1 1.53185 B2 1.08682 B3 1.08676 B4 1.08847 B5 1.52732 B6 1.0877 B7 1.08781 B8 1.08684 B9 1.53111 B10 1.08802 B11 1.08663 B12 1.0865 B13 1.46174 B14 1.33488 B15 1.54989 B16 1.51323 B17 1.3889 B18 1.38368 B19 1.38354 B20 1.38406 B21 1.38926 B22 1.08055 B23 1.08022 B24 1.07985 B25 1.08016 B26 1.07951 B27 1.46347 B28 1.45609 B29 1.50817 B30 1.38768 B31 1.38331 B32 1.38402 B33 1.38478 B34 1.3891 B35 1.07915 B36 1.08011 B37 1.07989 B38 1.07986 B39 1.08059 B40 1.09578 B41 1.09323 B42 1.35082 B43 1.49472 B44 1.38916 B45 1.38233 B46 1.38465 B47 1.38445 B48 1.38896 B49 1.08106 B50 1.08029 B51 1.07992 B52 1.07966 B53 1.07971 B54 1.22477 B55 1.09746 B56 1.21769 B57 1.01817 A1 109.75504 A2 110.21116 A3 110.24291 A4 110.4038 A5 110.37614 A6 110.43892 A7 110.23786 A8 110.15032 A9 110.26298 A10 110.18318 A11 109.80476 A12 109.65814 A13 125.7052 A14 113.60079 A15 113.44953 A16 120.73586 A17 120.47626 A18 120.28235 A19 119.5613 A20 120.30407 A21 119.83084 A22 120.10399 A23 120.25712 A24 119.6405 A25 119.8272 A26 110.72538 A27 118.34005 A28 112.70162 A29 120.99253 A30 120.36831 A31 120.1151 A32 119.79335 A33 119.75734 A34 119.54442 A35 120.13598 A36 120.0964 A37 119.74313 A38 119.7696 A39 110.24867 A40 107.52157 A41 120.09716 A42 116.64639 A43 119.09255 A44 120.12326 A45 120.07536 A46 119.95443 A47 121.0965 A48 120.04115 A49 120.08472 A50 120.07247 A51 119.79922 A52 119.41236 A53 123.20076 A54 105.47807 A55 126.11379 A56 117.38555 D1 119.72496 D2 -120.17615 D3 178.74843 D4 -179.65661 D5 -59.78146 D6 60.32692 D7 -59.0768 D8 -179.118 D9 -59.08184 D10 60.86583 D11 61.4364 D12 -61.49431 D13 178.83653 D14 56.5401 D15 23.17436 D16 177.83571 D17 -0.2205 D18 -0.88034 D19 -160.67866 D20 2.15719 D21 -179.27967 D22 179.50544 D23 179.74735 D24 -1.59752 D25 -70.88628 D26 -96.98412 D27 121.96775 D28 130.09484 D29 -179.36314 D30 -0.05469 D31 -0.82414 D32 -50.43397 D33 -1.20345 D34 -179.12529 D35 179.53431 D36 179.62958 D37 0.01241 D38 -114.99714 D39 2.37308 D40 78.62654 D41 175.94681 D42 113.9656 D43 177.89965 D44 -1.27164 D45 -0.62578 D46 -70.76462 D47 1.94422 D48 -178.73105 D49 -179.97762 D50 178.96544 D51 -3.066 D52 -3.81179 D53 173.82367 D54 -0.33347 D55 113.94033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 estimate D2E/DX2 ! ! R2 R(1,6) 1.5273 estimate D2E/DX2 ! ! R3 R(1,10) 1.5311 estimate D2E/DX2 ! ! R4 R(1,14) 1.4617 estimate D2E/DX2 ! ! R5 R(2,3) 1.0868 estimate D2E/DX2 ! ! R6 R(2,4) 1.0868 estimate D2E/DX2 ! ! R7 R(2,5) 1.0885 estimate D2E/DX2 ! ! R8 R(6,7) 1.0877 estimate D2E/DX2 ! ! R9 R(6,8) 1.0878 estimate D2E/DX2 ! ! R10 R(6,9) 1.0868 estimate D2E/DX2 ! ! R11 R(10,11) 1.088 estimate D2E/DX2 ! ! R12 R(10,12) 1.0866 estimate D2E/DX2 ! ! R13 R(10,13) 1.0865 estimate D2E/DX2 ! ! R14 R(14,15) 1.3349 estimate D2E/DX2 ! ! R15 R(14,58) 1.0182 estimate D2E/DX2 ! ! R16 R(15,16) 1.5499 estimate D2E/DX2 ! ! R17 R(15,57) 1.2177 estimate D2E/DX2 ! ! R18 R(16,17) 1.5132 estimate D2E/DX2 ! ! R19 R(16,28) 1.4635 estimate D2E/DX2 ! ! R20 R(16,56) 1.0975 estimate D2E/DX2 ! ! R21 R(17,18) 1.3889 estimate D2E/DX2 ! ! R22 R(17,22) 1.3893 estimate D2E/DX2 ! ! R23 R(18,19) 1.3837 estimate D2E/DX2 ! ! R24 R(18,27) 1.0795 estimate D2E/DX2 ! ! R25 R(19,20) 1.3835 estimate D2E/DX2 ! ! R26 R(19,26) 1.0802 estimate D2E/DX2 ! ! R27 R(20,21) 1.3841 estimate D2E/DX2 ! ! R28 R(20,25) 1.0799 estimate D2E/DX2 ! ! R29 R(21,22) 1.3823 estimate D2E/DX2 ! ! R30 R(21,24) 1.0802 estimate D2E/DX2 ! ! R31 R(22,23) 1.0806 estimate D2E/DX2 ! ! R32 R(28,29) 1.4561 estimate D2E/DX2 ! ! R33 R(28,43) 1.3508 estimate D2E/DX2 ! ! R34 R(29,30) 1.5082 estimate D2E/DX2 ! ! R35 R(29,41) 1.0958 estimate D2E/DX2 ! ! R36 R(29,42) 1.0932 estimate D2E/DX2 ! ! R37 R(30,31) 1.3877 estimate D2E/DX2 ! ! R38 R(30,35) 1.3891 estimate D2E/DX2 ! ! R39 R(31,32) 1.3833 estimate D2E/DX2 ! ! R40 R(31,40) 1.0806 estimate D2E/DX2 ! ! R41 R(32,33) 1.384 estimate D2E/DX2 ! ! R42 R(32,39) 1.0799 estimate D2E/DX2 ! ! R43 R(33,34) 1.3848 estimate D2E/DX2 ! ! R44 R(33,38) 1.0799 estimate D2E/DX2 ! ! R45 R(34,35) 1.3827 estimate D2E/DX2 ! ! R46 R(34,37) 1.0801 estimate D2E/DX2 ! ! R47 R(35,36) 1.0791 estimate D2E/DX2 ! ! R48 R(43,44) 1.4947 estimate D2E/DX2 ! ! R49 R(43,55) 1.2248 estimate D2E/DX2 ! ! R50 R(44,45) 1.3892 estimate D2E/DX2 ! ! R51 R(44,49) 1.389 estimate D2E/DX2 ! ! R52 R(45,46) 1.3823 estimate D2E/DX2 ! ! R53 R(45,54) 1.0797 estimate D2E/DX2 ! ! R54 R(46,47) 1.3846 estimate D2E/DX2 ! ! R55 R(46,53) 1.0797 estimate D2E/DX2 ! ! R56 R(47,48) 1.3844 estimate D2E/DX2 ! ! R57 R(47,52) 1.0799 estimate D2E/DX2 ! ! R58 R(48,49) 1.3836 estimate D2E/DX2 ! ! R59 R(48,51) 1.0803 estimate D2E/DX2 ! ! R60 R(49,50) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.4038 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.1503 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.6581 estimate D2E/DX2 ! ! A4 A(6,1,10) 110.3923 estimate D2E/DX2 ! ! A5 A(6,1,14) 106.7203 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4504 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.755 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.2112 estimate D2E/DX2 ! ! A9 A(1,2,5) 110.2429 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.7324 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.0812 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.7845 estimate D2E/DX2 ! ! A13 A(1,6,7) 110.3761 estimate D2E/DX2 ! ! A14 A(1,6,8) 110.4389 estimate D2E/DX2 ! ! A15 A(1,6,9) 110.2379 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.4187 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.6359 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.6774 estimate D2E/DX2 ! ! A19 A(1,10,11) 110.263 estimate D2E/DX2 ! ! A20 A(1,10,12) 110.1832 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.8048 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.7381 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.9163 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.9015 estimate D2E/DX2 ! ! A25 A(1,14,15) 125.7052 estimate D2E/DX2 ! ! A26 A(1,14,58) 117.3856 estimate D2E/DX2 ! ! A27 A(15,14,58) 116.7624 estimate D2E/DX2 ! ! A28 A(14,15,16) 113.6008 estimate D2E/DX2 ! ! A29 A(14,15,57) 126.1138 estimate D2E/DX2 ! ! A30 A(16,15,57) 120.2803 estimate D2E/DX2 ! ! A31 A(15,16,17) 113.4495 estimate D2E/DX2 ! ! A32 A(15,16,28) 110.7254 estimate D2E/DX2 ! ! A33 A(15,16,56) 105.4781 estimate D2E/DX2 ! ! A34 A(17,16,28) 112.3734 estimate D2E/DX2 ! ! A35 A(17,16,56) 107.4027 estimate D2E/DX2 ! ! A36 A(28,16,56) 106.8952 estimate D2E/DX2 ! ! A37 A(16,17,18) 120.7359 estimate D2E/DX2 ! ! A38 A(16,17,22) 120.3041 estimate D2E/DX2 ! ! A39 A(18,17,22) 118.8503 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.4763 estimate D2E/DX2 ! ! A41 A(17,18,27) 119.8272 estimate D2E/DX2 ! ! A42 A(19,18,27) 119.6941 estimate D2E/DX2 ! ! A43 A(18,19,20) 120.2824 estimate D2E/DX2 ! ! A44 A(18,19,26) 119.6405 estimate D2E/DX2 ! ! A45 A(20,19,26) 120.0771 estimate D2E/DX2 ! ! A46 A(19,20,21) 119.5613 estimate D2E/DX2 ! ! A47 A(19,20,25) 120.2571 estimate D2E/DX2 ! ! A48 A(21,20,25) 120.1804 estimate D2E/DX2 ! ! A49 A(20,21,22) 120.168 estimate D2E/DX2 ! ! A50 A(20,21,24) 120.104 estimate D2E/DX2 ! ! A51 A(22,21,24) 119.7278 estimate D2E/DX2 ! ! A52 A(17,22,21) 120.6318 estimate D2E/DX2 ! ! A53 A(17,22,23) 119.8308 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.5364 estimate D2E/DX2 ! ! A55 A(16,28,29) 118.34 estimate D2E/DX2 ! ! A56 A(16,28,43) 120.0972 estimate D2E/DX2 ! ! A57 A(29,28,43) 121.4127 estimate D2E/DX2 ! ! A58 A(28,29,30) 112.7016 estimate D2E/DX2 ! ! A59 A(28,29,41) 110.2487 estimate D2E/DX2 ! ! A60 A(28,29,42) 107.5216 estimate D2E/DX2 ! ! A61 A(30,29,41) 109.7714 estimate D2E/DX2 ! ! A62 A(30,29,42) 108.5584 estimate D2E/DX2 ! ! A63 A(41,29,42) 107.8856 estimate D2E/DX2 ! ! A64 A(29,30,31) 120.9925 estimate D2E/DX2 ! ! A65 A(29,30,35) 119.7573 estimate D2E/DX2 ! ! A66 A(31,30,35) 119.248 estimate D2E/DX2 ! ! A67 A(30,31,32) 120.3683 estimate D2E/DX2 ! ! A68 A(30,31,40) 119.7696 estimate D2E/DX2 ! ! A69 A(32,31,40) 119.8592 estimate D2E/DX2 ! ! A70 A(31,32,33) 120.1151 estimate D2E/DX2 ! ! A71 A(31,32,39) 119.7431 estimate D2E/DX2 ! ! A72 A(33,32,39) 120.141 estimate D2E/DX2 ! ! A73 A(32,33,34) 119.7934 estimate D2E/DX2 ! ! A74 A(32,33,38) 120.0964 estimate D2E/DX2 ! ! A75 A(34,33,38) 120.1093 estimate D2E/DX2 ! ! A76 A(33,34,35) 120.0978 estimate D2E/DX2 ! ! A77 A(33,34,37) 120.136 estimate D2E/DX2 ! ! A78 A(35,34,37) 119.7656 estimate D2E/DX2 ! ! A79 A(30,35,34) 120.3604 estimate D2E/DX2 ! ! A80 A(30,35,36) 119.5444 estimate D2E/DX2 ! ! A81 A(34,35,36) 120.0944 estimate D2E/DX2 ! ! A82 A(28,43,44) 116.6464 estimate D2E/DX2 ! ! A83 A(28,43,55) 123.2008 estimate D2E/DX2 ! ! A84 A(44,43,55) 120.1524 estimate D2E/DX2 ! ! A85 A(43,44,45) 119.0925 estimate D2E/DX2 ! ! A86 A(43,44,49) 121.0965 estimate D2E/DX2 ! ! A87 A(45,44,49) 119.6428 estimate D2E/DX2 ! ! A88 A(44,45,46) 120.1233 estimate D2E/DX2 ! ! A89 A(44,45,54) 119.4124 estimate D2E/DX2 ! ! A90 A(46,45,54) 120.4573 estimate D2E/DX2 ! ! A91 A(45,46,47) 120.0754 estimate D2E/DX2 ! ! A92 A(45,46,53) 119.7992 estimate D2E/DX2 ! ! A93 A(47,46,53) 120.125 estimate D2E/DX2 ! ! A94 A(46,47,48) 119.9544 estimate D2E/DX2 ! ! A95 A(46,47,52) 120.0725 estimate D2E/DX2 ! ! A96 A(48,47,52) 119.9699 estimate D2E/DX2 ! ! A97 A(47,48,49) 120.1287 estimate D2E/DX2 ! ! A98 A(47,48,51) 120.0847 estimate D2E/DX2 ! ! A99 A(49,48,51) 119.7866 estimate D2E/DX2 ! ! A100 A(44,49,48) 120.0262 estimate D2E/DX2 ! ! A101 A(44,49,50) 120.0412 estimate D2E/DX2 ! ! A102 A(48,49,50) 119.9272 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 178.7484 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -61.5266 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 58.5723 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -59.0768 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.6482 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -179.2529 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 61.4364 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -178.8386 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -58.7397 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -179.6566 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -59.7815 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.3269 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 58.3111 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 178.1862 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -61.7054 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.545 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.3302 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.4386 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -179.118 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -59.0818 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.8658 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -56.9364 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 63.0997 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -176.9526 estimate D2E/DX2 ! ! D25 D(14,1,10,11) 60.2439 estimate D2E/DX2 ! ! D26 D(14,1,10,12) -179.7199 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -59.7723 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -61.4943 estimate D2E/DX2 ! ! D29 D(2,1,14,58) 113.9403 estimate D2E/DX2 ! ! D30 D(6,1,14,15) 178.9107 estimate D2E/DX2 ! ! D31 D(6,1,14,58) -5.6547 estimate D2E/DX2 ! ! D32 D(10,1,14,15) 59.4429 estimate D2E/DX2 ! ! D33 D(10,1,14,58) -125.1225 estimate D2E/DX2 ! ! D34 D(1,14,15,16) 178.8365 estimate D2E/DX2 ! ! D35 D(1,14,15,57) -0.3335 estimate D2E/DX2 ! ! D36 D(58,14,15,16) 3.3765 estimate D2E/DX2 ! ! D37 D(58,14,15,57) -175.7935 estimate D2E/DX2 ! ! D38 D(14,15,16,17) 56.5401 estimate D2E/DX2 ! ! D39 D(14,15,16,28) -70.8863 estimate D2E/DX2 ! ! D40 D(14,15,16,56) 173.8237 estimate D2E/DX2 ! ! D41 D(57,15,16,17) -124.2363 estimate D2E/DX2 ! ! D42 D(57,15,16,28) 108.3373 estimate D2E/DX2 ! ! D43 D(57,15,16,56) -6.9528 estimate D2E/DX2 ! ! D44 D(15,16,17,18) 23.1744 estimate D2E/DX2 ! ! D45 D(15,16,17,22) -160.6787 estimate D2E/DX2 ! ! D46 D(28,16,17,18) 149.7369 estimate D2E/DX2 ! ! D47 D(28,16,17,22) -34.1162 estimate D2E/DX2 ! ! D48 D(56,16,17,18) -92.9809 estimate D2E/DX2 ! ! D49 D(56,16,17,22) 83.1661 estimate D2E/DX2 ! ! D50 D(15,16,28,29) -96.9841 estimate D2E/DX2 ! ! D51 D(15,16,28,43) 78.6265 estimate D2E/DX2 ! ! D52 D(17,16,28,29) 135.0014 estimate D2E/DX2 ! ! D53 D(17,16,28,43) -49.3879 estimate D2E/DX2 ! ! D54 D(56,16,28,29) 17.4175 estimate D2E/DX2 ! ! D55 D(56,16,28,43) -166.9718 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 177.8357 estimate D2E/DX2 ! ! D57 D(16,17,18,27) -1.5975 estimate D2E/DX2 ! ! D58 D(22,17,18,19) 1.6336 estimate D2E/DX2 ! ! D59 D(22,17,18,27) -177.7997 estimate D2E/DX2 ! ! D60 D(16,17,22,21) -178.1916 estimate D2E/DX2 ! ! D61 D(16,17,22,23) 2.1572 estimate D2E/DX2 ! ! D62 D(18,17,22,21) -1.9726 estimate D2E/DX2 ! ! D63 D(18,17,22,23) 178.3762 estimate D2E/DX2 ! ! D64 D(17,18,19,20) -0.2205 estimate D2E/DX2 ! ! D65 D(17,18,19,26) 179.7474 estimate D2E/DX2 ! ! D66 D(27,18,19,20) 179.2135 estimate D2E/DX2 ! ! D67 D(27,18,19,26) -0.8187 estimate D2E/DX2 ! ! D68 D(18,19,20,21) -0.8803 estimate D2E/DX2 ! ! D69 D(18,19,20,25) 179.5054 estimate D2E/DX2 ! ! D70 D(26,19,20,21) 179.1519 estimate D2E/DX2 ! ! D71 D(26,19,20,25) -0.4623 estimate D2E/DX2 ! ! D72 D(19,20,21,22) 0.5445 estimate D2E/DX2 ! ! D73 D(19,20,21,24) -179.2797 estimate D2E/DX2 ! ! D74 D(25,20,21,22) -179.841 estimate D2E/DX2 ! ! D75 D(25,20,21,24) 0.3348 estimate D2E/DX2 ! ! D76 D(20,21,22,17) 0.8966 estimate D2E/DX2 ! ! D77 D(20,21,22,23) -179.4512 estimate D2E/DX2 ! ! D78 D(24,21,22,17) -179.2786 estimate D2E/DX2 ! ! D79 D(24,21,22,23) 0.3736 estimate D2E/DX2 ! ! D80 D(16,28,29,30) 121.9677 estimate D2E/DX2 ! ! D81 D(16,28,29,41) -114.9971 estimate D2E/DX2 ! ! D82 D(16,28,29,42) 2.3731 estimate D2E/DX2 ! ! D83 D(43,28,29,30) -53.5824 estimate D2E/DX2 ! ! D84 D(43,28,29,41) 69.4527 estimate D2E/DX2 ! ! D85 D(43,28,29,42) -173.1771 estimate D2E/DX2 ! ! D86 D(16,28,43,44) 175.9468 estimate D2E/DX2 ! ! D87 D(16,28,43,55) -3.8118 estimate D2E/DX2 ! ! D88 D(29,28,43,44) -8.5802 estimate D2E/DX2 ! ! D89 D(29,28,43,55) 171.6612 estimate D2E/DX2 ! ! D90 D(28,29,30,31) 130.0948 estimate D2E/DX2 ! ! D91 D(28,29,30,35) -50.434 estimate D2E/DX2 ! ! D92 D(41,29,30,31) 6.7938 estimate D2E/DX2 ! ! D93 D(41,29,30,35) -173.735 estimate D2E/DX2 ! ! D94 D(42,29,30,31) -110.9124 estimate D2E/DX2 ! ! D95 D(42,29,30,35) 68.5588 estimate D2E/DX2 ! ! D96 D(29,30,31,32) -179.3631 estimate D2E/DX2 ! ! D97 D(29,30,31,40) 0.0124 estimate D2E/DX2 ! ! D98 D(35,30,31,32) 1.163 estimate D2E/DX2 ! ! D99 D(35,30,31,40) -179.4614 estimate D2E/DX2 ! ! D100 D(29,30,35,34) 179.1152 estimate D2E/DX2 ! ! D101 D(29,30,35,36) -1.2034 estimate D2E/DX2 ! ! D102 D(31,30,35,34) -1.4043 estimate D2E/DX2 ! ! D103 D(31,30,35,36) 178.277 estimate D2E/DX2 ! ! D104 D(30,31,32,33) -0.0547 estimate D2E/DX2 ! ! D105 D(30,31,32,39) 179.6296 estimate D2E/DX2 ! ! D106 D(40,31,32,33) -179.4297 estimate D2E/DX2 ! ! D107 D(40,31,32,39) 0.2546 estimate D2E/DX2 ! ! D108 D(31,32,33,34) -0.8241 estimate D2E/DX2 ! ! D109 D(31,32,33,38) 179.5343 estimate D2E/DX2 ! ! D110 D(39,32,33,34) 179.4929 estimate D2E/DX2 ! ! D111 D(39,32,33,38) -0.1487 estimate D2E/DX2 ! ! D112 D(32,33,34,35) 0.5832 estimate D2E/DX2 ! ! D113 D(32,33,34,37) -179.1253 estimate D2E/DX2 ! ! D114 D(38,33,34,35) -179.7753 estimate D2E/DX2 ! ! D115 D(38,33,34,37) 0.5162 estimate D2E/DX2 ! ! D116 D(33,34,35,30) 0.5375 estimate D2E/DX2 ! ! D117 D(33,34,35,36) -179.142 estimate D2E/DX2 ! ! D118 D(37,34,35,30) -179.7528 estimate D2E/DX2 ! ! D119 D(37,34,35,36) 0.5676 estimate D2E/DX2 ! ! D120 D(28,43,44,45) 113.9656 estimate D2E/DX2 ! ! D121 D(28,43,44,49) -70.7646 estimate D2E/DX2 ! ! D122 D(55,43,44,45) -66.268 estimate D2E/DX2 ! ! D123 D(55,43,44,49) 109.0018 estimate D2E/DX2 ! ! D124 D(43,44,45,46) 177.8996 estimate D2E/DX2 ! ! D125 D(43,44,45,54) -3.066 estimate D2E/DX2 ! ! D126 D(49,44,45,46) 2.5599 estimate D2E/DX2 ! ! D127 D(49,44,45,54) -178.4057 estimate D2E/DX2 ! ! D128 D(43,44,49,48) -177.2044 estimate D2E/DX2 ! ! D129 D(43,44,49,50) 1.9442 estimate D2E/DX2 ! ! D130 D(45,44,49,48) -1.9603 estimate D2E/DX2 ! ! D131 D(45,44,49,50) 177.1883 estimate D2E/DX2 ! ! D132 D(44,45,46,47) -1.2716 estimate D2E/DX2 ! ! D133 D(44,45,46,53) 178.9654 estimate D2E/DX2 ! ! D134 D(54,45,46,47) 179.7042 estimate D2E/DX2 ! ! D135 D(54,45,46,53) -0.0587 estimate D2E/DX2 ! ! D136 D(45,46,47,48) -0.6258 estimate D2E/DX2 ! ! D137 D(45,46,47,52) -179.9776 estimate D2E/DX2 ! ! D138 D(53,46,47,48) 179.1364 estimate D2E/DX2 ! ! D139 D(53,46,47,52) -0.2155 estimate D2E/DX2 ! ! D140 D(46,47,48,49) 1.2248 estimate D2E/DX2 ! ! D141 D(46,47,48,51) -178.731 estimate D2E/DX2 ! ! D142 D(52,47,48,49) -179.4227 estimate D2E/DX2 ! ! D143 D(52,47,48,51) 0.6215 estimate D2E/DX2 ! ! D144 D(47,48,49,44) 0.0745 estimate D2E/DX2 ! ! D145 D(47,48,49,50) -179.075 estimate D2E/DX2 ! ! D146 D(51,48,49,44) -179.9695 estimate D2E/DX2 ! ! D147 D(51,48,49,50) 0.8809 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= 319 maximum allowed number of steps= 348. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235820 2.608366 1.007269 2 6 0 -1.132288 3.632094 0.723108 3 1 0 -1.045461 3.790702 -0.348567 4 1 0 -1.368556 4.580481 1.198270 5 1 0 -0.178981 3.274942 1.108344 6 6 0 -2.349638 2.350977 2.508437 7 1 0 -3.129216 1.619521 2.709229 8 1 0 -1.409926 1.968179 2.900543 9 1 0 -2.595023 3.272215 3.030296 10 6 0 -3.572111 3.104409 0.448200 11 1 0 -4.360358 2.385767 0.662680 12 1 0 -3.836439 4.057280 0.898686 13 1 0 -3.495944 3.232950 -0.627977 14 7 0 -1.892723 1.330342 0.386284 15 6 0 -1.721983 1.120267 -0.920861 16 6 0 -1.334676 -0.339425 -1.269363 17 6 0 -2.328352 -1.362985 -0.764582 18 6 0 -3.644780 -1.005546 -0.503263 19 6 0 -4.559906 -1.955160 -0.084511 20 6 0 -4.173485 -3.274130 0.074206 21 6 0 -2.869014 -3.641976 -0.206298 22 6 0 -1.956271 -2.694838 -0.631297 23 1 0 -0.942819 -2.994875 -0.855995 24 1 0 -2.560865 -4.671480 -0.096584 25 1 0 -4.886018 -4.013391 0.408685 26 1 0 -5.579290 -1.661500 0.118850 27 1 0 -3.959628 0.018431 -0.636213 28 7 0 0.032776 -0.629874 -0.836394 29 6 0 1.104836 -0.525963 -1.816238 30 6 0 2.173678 0.456457 -1.407574 31 6 0 3.515850 0.105185 -1.436464 32 6 0 4.484686 1.012214 -1.046335 33 6 0 4.120347 2.279141 -0.624835 34 6 0 2.784000 2.641905 -0.611055 35 6 0 1.815779 1.737086 -1.005705 36 1 0 0.775564 2.024336 -1.008132 37 1 0 2.494594 3.633867 -0.296589 38 1 0 4.876380 2.984446 -0.313206 39 1 0 5.525767 0.726170 -1.067106 40 1 0 3.804291 -0.885944 -1.756046 41 1 0 1.553718 -1.509830 -1.993023 42 1 0 0.660492 -0.185988 -2.755452 43 6 0 0.289631 -0.897491 0.462498 44 6 0 1.695033 -1.274894 0.803981 45 6 0 2.447519 -0.424132 1.603821 46 6 0 3.734510 -0.772615 1.968581 47 6 0 4.268033 -1.983056 1.559390 48 6 0 3.506950 -2.850852 0.794946 49 6 0 2.222873 -2.500151 0.417525 50 1 0 1.626018 -3.186504 -0.166746 51 1 0 3.913811 -3.804577 0.491812 52 1 0 5.273348 -2.255414 1.844682 53 1 0 4.320667 -0.099904 2.576484 54 1 0 2.023671 0.516064 1.923436 55 8 0 -0.564109 -0.846887 1.339216 56 1 0 -1.339647 -0.389982 -2.365651 57 8 0 -1.829658 1.953969 -1.801839 58 1 0 -1.702776 0.544784 1.005545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2283393 0.1389624 0.1064305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 3042.1372657297 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.09D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.09D-07 NBFU= 972 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2202. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2892 1470. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2513 1111. Error on total polarization charges = 0.02309 SCF Done: E(RB3LYP) = -1267.98170038 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11283 -19.09980 -14.36657 -14.32990 -10.29040 Alpha occ. eigenvalues -- -10.27671 -10.23377 -10.22179 -10.21897 -10.19281 Alpha occ. eigenvalues -- -10.19152 -10.18603 -10.18471 -10.18216 -10.18077 Alpha occ. eigenvalues -- -10.17987 -10.17908 -10.17640 -10.17635 -10.17582 Alpha occ. eigenvalues -- -10.17581 -10.17571 -10.17503 -10.17430 -10.17417 Alpha occ. eigenvalues -- -10.17392 -10.17370 -10.16035 -10.15358 -10.15278 Alpha occ. eigenvalues -- -1.07243 -1.05432 -0.97014 -0.93874 -0.87925 Alpha occ. eigenvalues -- -0.87204 -0.86848 -0.81545 -0.79190 -0.77999 Alpha occ. eigenvalues -- -0.76858 -0.76232 -0.75733 -0.75626 -0.72018 Alpha occ. eigenvalues -- -0.70887 -0.69906 -0.69198 -0.64700 -0.62646 Alpha occ. eigenvalues -- -0.62335 -0.61689 -0.61292 -0.61069 -0.59620 Alpha occ. eigenvalues -- -0.57032 -0.56397 -0.54467 -0.53888 -0.52448 Alpha occ. eigenvalues -- -0.51214 -0.50366 -0.49203 -0.47930 -0.47719 Alpha occ. eigenvalues -- -0.47204 -0.46484 -0.46153 -0.46100 -0.45441 Alpha occ. eigenvalues -- -0.45059 -0.44547 -0.43871 -0.43741 -0.43481 Alpha occ. eigenvalues -- -0.43166 -0.43122 -0.42615 -0.42099 -0.42003 Alpha occ. eigenvalues -- -0.40764 -0.40444 -0.39211 -0.39141 -0.38063 Alpha occ. eigenvalues -- -0.37677 -0.37363 -0.37054 -0.36893 -0.36738 Alpha occ. eigenvalues -- -0.35964 -0.35641 -0.35382 -0.35099 -0.34682 Alpha occ. eigenvalues -- -0.34382 -0.34092 -0.30281 -0.28744 -0.27243 Alpha occ. eigenvalues -- -0.27206 -0.26876 -0.26305 -0.26025 -0.25492 Alpha occ. eigenvalues -- -0.25263 -0.24494 Alpha virt. eigenvalues -- -0.04036 -0.02698 -0.02365 -0.02113 -0.01883 Alpha virt. eigenvalues -- -0.01592 -0.00312 -0.00221 0.00508 0.00717 Alpha virt. eigenvalues -- 0.01385 0.01528 0.01949 0.02355 0.02711 Alpha virt. eigenvalues -- 0.02895 0.03645 0.03690 0.03793 0.04246 Alpha virt. eigenvalues -- 0.04584 0.05105 0.05192 0.05562 0.05787 Alpha virt. eigenvalues -- 0.05896 0.06197 0.06452 0.06993 0.07216 Alpha virt. eigenvalues -- 0.07492 0.07851 0.08330 0.08553 0.09027 Alpha virt. eigenvalues -- 0.09284 0.09403 0.09576 0.09989 0.10357 Alpha virt. eigenvalues -- 0.10664 0.10871 0.11231 0.11281 0.11572 Alpha virt. eigenvalues -- 0.11950 0.12170 0.12408 0.12459 0.12671 Alpha virt. eigenvalues -- 0.12847 0.13102 0.13581 0.13815 0.14351 Alpha virt. eigenvalues -- 0.14460 0.14563 0.14920 0.15068 0.15267 Alpha virt. eigenvalues -- 0.15574 0.15767 0.16093 0.16251 0.16367 Alpha virt. eigenvalues -- 0.16718 0.17080 0.17114 0.17187 0.17590 Alpha virt. eigenvalues -- 0.17824 0.17945 0.18186 0.18359 0.18534 Alpha virt. eigenvalues -- 0.18875 0.18984 0.19242 0.19423 0.19688 Alpha virt. eigenvalues -- 0.19727 0.19922 0.20072 0.20348 0.20460 Alpha virt. eigenvalues -- 0.20850 0.20904 0.21065 0.21266 0.21451 Alpha virt. eigenvalues -- 0.21489 0.21873 0.22168 0.22371 0.22409 Alpha virt. eigenvalues -- 0.22637 0.22785 0.22956 0.23042 0.23173 Alpha virt. eigenvalues -- 0.23573 0.24038 0.24111 0.24211 0.24657 Alpha virt. eigenvalues -- 0.24708 0.24995 0.25247 0.25488 0.25624 Alpha virt. eigenvalues -- 0.25777 0.25842 0.26114 0.26401 0.26559 Alpha virt. eigenvalues -- 0.26811 0.27055 0.27359 0.27451 0.27662 Alpha virt. eigenvalues -- 0.27719 0.28136 0.28255 0.28704 0.29009 Alpha virt. eigenvalues -- 0.29152 0.29483 0.29513 0.29620 0.29853 Alpha virt. eigenvalues -- 0.29998 0.30354 0.30622 0.30817 0.31039 Alpha virt. eigenvalues -- 0.31118 0.31584 0.31780 0.31879 0.32174 Alpha virt. eigenvalues -- 0.32487 0.32821 0.33190 0.33400 0.33640 Alpha virt. eigenvalues -- 0.33979 0.34172 0.34395 0.34883 0.35137 Alpha virt. eigenvalues -- 0.35365 0.35578 0.35709 0.36162 0.36533 Alpha virt. eigenvalues -- 0.36714 0.36942 0.37267 0.37902 0.37963 Alpha virt. eigenvalues -- 0.38894 0.39260 0.39875 0.39927 0.40937 Alpha virt. eigenvalues -- 0.41181 0.42166 0.42336 0.43146 0.43804 Alpha virt. eigenvalues -- 0.44316 0.44986 0.45054 0.45679 0.46055 Alpha virt. eigenvalues -- 0.46832 0.46887 0.47090 0.47395 0.47986 Alpha virt. eigenvalues -- 0.48607 0.49010 0.49367 0.49860 0.50132 Alpha virt. eigenvalues -- 0.50977 0.51247 0.51699 0.51854 0.52089 Alpha virt. eigenvalues -- 0.52527 0.52710 0.53007 0.53175 0.53380 Alpha virt. eigenvalues -- 0.53715 0.53955 0.54232 0.54752 0.54945 Alpha virt. eigenvalues -- 0.55267 0.55664 0.55867 0.56306 0.56570 Alpha virt. eigenvalues -- 0.56882 0.57315 0.57633 0.58013 0.58358 Alpha virt. eigenvalues -- 0.58948 0.59178 0.59271 0.59901 0.60448 Alpha virt. eigenvalues -- 0.60851 0.61069 0.61649 0.61992 0.62000 Alpha virt. eigenvalues -- 0.62309 0.62781 0.63111 0.63351 0.63436 Alpha virt. eigenvalues -- 0.63985 0.64398 0.64567 0.64685 0.64827 Alpha virt. eigenvalues -- 0.64990 0.65349 0.65549 0.65707 0.66140 Alpha virt. eigenvalues -- 0.66194 0.66383 0.66656 0.67062 0.67378 Alpha virt. eigenvalues -- 0.67839 0.68072 0.68423 0.68889 0.69119 Alpha virt. eigenvalues -- 0.69387 0.69770 0.70004 0.70093 0.70504 Alpha virt. eigenvalues -- 0.71133 0.71349 0.72004 0.72194 0.72354 Alpha virt. eigenvalues -- 0.72454 0.73097 0.73472 0.73676 0.74045 Alpha virt. eigenvalues -- 0.74069 0.74616 0.74764 0.75478 0.75549 Alpha virt. eigenvalues -- 0.76125 0.76247 0.76782 0.77010 0.77366 Alpha virt. eigenvalues -- 0.77522 0.78220 0.78334 0.78506 0.79014 Alpha virt. eigenvalues -- 0.79380 0.79814 0.80310 0.80527 0.80806 Alpha virt. eigenvalues -- 0.81138 0.81517 0.81732 0.82037 0.82063 Alpha virt. eigenvalues -- 0.82426 0.82449 0.82870 0.83168 0.83428 Alpha virt. eigenvalues -- 0.84080 0.84280 0.84407 0.85345 0.85365 Alpha virt. eigenvalues -- 0.85911 0.86173 0.86419 0.86551 0.86975 Alpha virt. eigenvalues -- 0.87508 0.88197 0.88342 0.89291 0.89600 Alpha virt. eigenvalues -- 0.89855 0.90836 0.91306 0.91506 0.92294 Alpha virt. eigenvalues -- 0.92504 0.93450 0.93569 0.93928 0.94220 Alpha virt. eigenvalues -- 0.94340 0.94885 0.96095 0.96448 0.97540 Alpha virt. eigenvalues -- 0.97891 0.98428 0.99259 1.00222 1.01636 Alpha virt. eigenvalues -- 1.01803 1.01990 1.02415 1.03279 1.04676 Alpha virt. eigenvalues -- 1.05044 1.05379 1.05664 1.06900 1.07514 Alpha virt. eigenvalues -- 1.07806 1.08314 1.08679 1.09341 1.09855 Alpha virt. eigenvalues -- 1.10310 1.10810 1.12072 1.12458 1.13816 Alpha virt. eigenvalues -- 1.14050 1.15138 1.15967 1.16671 1.17202 Alpha virt. eigenvalues -- 1.17461 1.17816 1.18448 1.19077 1.19103 Alpha virt. eigenvalues -- 1.19515 1.19906 1.20474 1.20574 1.20730 Alpha virt. eigenvalues -- 1.21880 1.22251 1.22290 1.23156 1.23649 Alpha virt. eigenvalues -- 1.23997 1.24488 1.25214 1.25325 1.25635 Alpha virt. eigenvalues -- 1.26250 1.27028 1.27230 1.27481 1.28357 Alpha virt. eigenvalues -- 1.28864 1.29387 1.29673 1.30386 1.31143 Alpha virt. eigenvalues -- 1.31267 1.31910 1.32004 1.32693 1.33028 Alpha virt. eigenvalues -- 1.33585 1.34386 1.34623 1.34775 1.35029 Alpha virt. eigenvalues -- 1.35237 1.35737 1.36320 1.36600 1.37051 Alpha virt. eigenvalues -- 1.37423 1.37934 1.38094 1.38666 1.39352 Alpha virt. eigenvalues -- 1.39450 1.39551 1.40398 1.40647 1.41372 Alpha virt. eigenvalues -- 1.41987 1.42892 1.43216 1.43286 1.43915 Alpha virt. eigenvalues -- 1.44212 1.45097 1.46039 1.46565 1.47245 Alpha virt. eigenvalues -- 1.47681 1.48379 1.49028 1.49154 1.50005 Alpha virt. eigenvalues -- 1.50674 1.51047 1.51666 1.51940 1.52516 Alpha virt. eigenvalues -- 1.52577 1.52968 1.54369 1.55064 1.55920 Alpha virt. eigenvalues -- 1.56057 1.56969 1.57407 1.58209 1.58531 Alpha virt. eigenvalues -- 1.58811 1.59317 1.59475 1.60053 1.60362 Alpha virt. eigenvalues -- 1.61048 1.61362 1.61851 1.62225 1.63019 Alpha virt. eigenvalues -- 1.64007 1.64822 1.65355 1.66052 1.66360 Alpha virt. eigenvalues -- 1.67970 1.68870 1.69266 1.69800 1.70328 Alpha virt. eigenvalues -- 1.71347 1.71660 1.72916 1.73657 1.76678 Alpha virt. eigenvalues -- 1.77194 1.77947 1.78573 1.79758 1.80890 Alpha virt. eigenvalues -- 1.81441 1.82156 1.82672 1.83181 1.84051 Alpha virt. eigenvalues -- 1.84539 1.85664 1.85907 1.86345 1.87721 Alpha virt. eigenvalues -- 1.88728 1.90727 1.91983 1.93048 1.93775 Alpha virt. eigenvalues -- 1.94223 1.95159 1.95944 1.96235 1.96850 Alpha virt. eigenvalues -- 1.97449 1.97730 1.98722 1.99008 2.00164 Alpha virt. eigenvalues -- 2.01014 2.01584 2.02441 2.03430 2.04318 Alpha virt. eigenvalues -- 2.05686 2.06985 2.08057 2.08196 2.11000 Alpha virt. eigenvalues -- 2.13143 2.13515 2.13904 2.14617 2.17766 Alpha virt. eigenvalues -- 2.18400 2.19269 2.22294 2.23017 2.23139 Alpha virt. eigenvalues -- 2.24972 2.26226 2.27430 2.28444 2.28915 Alpha virt. eigenvalues -- 2.29957 2.30817 2.31177 2.31823 2.32342 Alpha virt. eigenvalues -- 2.33328 2.34171 2.35385 2.36450 2.37053 Alpha virt. eigenvalues -- 2.37267 2.37709 2.38126 2.38612 2.38901 Alpha virt. eigenvalues -- 2.39325 2.39558 2.41730 2.42926 2.43821 Alpha virt. eigenvalues -- 2.45075 2.45776 2.46211 2.46890 2.48516 Alpha virt. eigenvalues -- 2.49243 2.50762 2.52402 2.54080 2.55377 Alpha virt. eigenvalues -- 2.58376 2.61371 2.61861 2.62606 2.63594 Alpha virt. eigenvalues -- 2.64697 2.66660 2.67602 2.68401 2.68502 Alpha virt. eigenvalues -- 2.68714 2.69024 2.69935 2.70841 2.71729 Alpha virt. eigenvalues -- 2.72262 2.72996 2.74042 2.74365 2.75433 Alpha virt. eigenvalues -- 2.76148 2.76957 2.77654 2.78155 2.78756 Alpha virt. eigenvalues -- 2.79012 2.79484 2.80017 2.80393 2.81043 Alpha virt. eigenvalues -- 2.81927 2.82177 2.82541 2.85025 2.85247 Alpha virt. eigenvalues -- 2.86088 2.86498 2.86692 2.87631 2.88298 Alpha virt. eigenvalues -- 2.88720 2.89772 2.90711 2.92429 2.93130 Alpha virt. eigenvalues -- 2.94121 2.94910 2.96101 2.97060 2.97560 Alpha virt. eigenvalues -- 2.98319 2.98575 2.98946 2.99509 3.00653 Alpha virt. eigenvalues -- 3.00768 3.01791 3.02128 3.03060 3.03775 Alpha virt. eigenvalues -- 3.06142 3.07231 3.08107 3.09257 3.10766 Alpha virt. eigenvalues -- 3.12013 3.12250 3.13469 3.14256 3.14402 Alpha virt. eigenvalues -- 3.14841 3.16494 3.16536 3.16980 3.18029 Alpha virt. eigenvalues -- 3.18471 3.20316 3.20475 3.20901 3.21152 Alpha virt. eigenvalues -- 3.22039 3.22955 3.23404 3.23604 3.23994 Alpha virt. eigenvalues -- 3.24530 3.25171 3.25403 3.26634 3.27065 Alpha virt. eigenvalues -- 3.27820 3.28895 3.29566 3.30785 3.31270 Alpha virt. eigenvalues -- 3.31727 3.32255 3.33051 3.33154 3.33557 Alpha virt. eigenvalues -- 3.33692 3.34986 3.35251 3.35750 3.36420 Alpha virt. eigenvalues -- 3.37086 3.38369 3.38869 3.39561 3.40597 Alpha virt. eigenvalues -- 3.41068 3.42283 3.42540 3.43047 3.43638 Alpha virt. eigenvalues -- 3.44204 3.44869 3.45473 3.46402 3.46554 Alpha virt. eigenvalues -- 3.47510 3.47836 3.48459 3.48986 3.49717 Alpha virt. eigenvalues -- 3.51014 3.51777 3.52341 3.52870 3.53600 Alpha virt. eigenvalues -- 3.53792 3.54931 3.56012 3.56448 3.56626 Alpha virt. eigenvalues -- 3.57005 3.57294 3.58229 3.58890 3.59330 Alpha virt. eigenvalues -- 3.59610 3.60072 3.60270 3.61066 3.61439 Alpha virt. eigenvalues -- 3.61622 3.62096 3.62628 3.63200 3.63488 Alpha virt. eigenvalues -- 3.64097 3.64653 3.65333 3.65855 3.66366 Alpha virt. eigenvalues -- 3.66393 3.67292 3.67426 3.68626 3.68991 Alpha virt. eigenvalues -- 3.70119 3.70400 3.70656 3.71305 3.71900 Alpha virt. eigenvalues -- 3.72225 3.72874 3.73849 3.74906 3.75113 Alpha virt. eigenvalues -- 3.75290 3.76467 3.76813 3.77290 3.78069 Alpha virt. eigenvalues -- 3.78202 3.78701 3.79008 3.79180 3.79889 Alpha virt. eigenvalues -- 3.80245 3.81316 3.82029 3.82866 3.83511 Alpha virt. eigenvalues -- 3.83829 3.84643 3.85628 3.86715 3.87212 Alpha virt. eigenvalues -- 3.87404 3.88866 3.89522 3.90141 3.90495 Alpha virt. eigenvalues -- 3.91031 3.91701 3.92346 3.93177 3.93729 Alpha virt. eigenvalues -- 3.94385 3.94919 3.95500 3.96120 3.96358 Alpha virt. eigenvalues -- 3.96639 3.97955 3.98635 3.99060 3.99350 Alpha virt. eigenvalues -- 3.99819 4.00782 4.01710 4.03693 4.04378 Alpha virt. eigenvalues -- 4.05306 4.07048 4.08164 4.09132 4.11652 Alpha virt. eigenvalues -- 4.13904 4.15249 4.15702 4.17472 4.17855 Alpha virt. eigenvalues -- 4.19725 4.21061 4.24067 4.24563 4.24876 Alpha virt. eigenvalues -- 4.25674 4.26642 4.28634 4.31124 4.32223 Alpha virt. eigenvalues -- 4.33768 4.37696 4.39075 4.40800 4.44271 Alpha virt. eigenvalues -- 4.52850 4.55273 4.56249 4.56625 4.56673 Alpha virt. eigenvalues -- 4.57884 4.60921 4.61724 4.67348 4.68202 Alpha virt. eigenvalues -- 4.69412 4.85795 4.87453 4.87611 4.89385 Alpha virt. eigenvalues -- 4.90949 4.94230 5.06465 5.12764 5.14878 Alpha virt. eigenvalues -- 5.18159 5.20111 5.21833 5.23550 5.25864 Alpha virt. eigenvalues -- 5.27602 5.29200 5.33063 5.33771 5.34010 Alpha virt. eigenvalues -- 5.36661 5.41587 5.51510 5.55373 5.59440 Alpha virt. eigenvalues -- 5.72491 5.76487 5.85402 6.17782 6.21564 Alpha virt. eigenvalues -- 6.88159 6.94002 6.96382 6.99891 7.09469 Alpha virt. eigenvalues -- 7.11268 7.31596 7.32829 7.34315 7.36784 Alpha virt. eigenvalues -- 23.71981 23.73004 23.78249 23.85713 23.95537 Alpha virt. eigenvalues -- 24.01049 24.02162 24.03560 24.04201 24.04631 Alpha virt. eigenvalues -- 24.06849 24.08137 24.09154 24.09330 24.09539 Alpha virt. eigenvalues -- 24.10461 24.12524 24.13044 24.14954 24.15733 Alpha virt. eigenvalues -- 24.16056 24.16615 24.20173 24.26139 24.29188 Alpha virt. eigenvalues -- 24.37017 35.68127 35.77891 50.11830 50.12475 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.579205 2 C -0.579928 3 H 0.150796 4 H 0.129770 5 H 0.131604 6 C -0.521466 7 H 0.140424 8 H 0.139598 9 H 0.136049 10 C -0.529319 11 H 0.125900 12 H 0.128644 13 H 0.151129 14 N -0.170923 15 C -0.186889 16 C 0.020387 17 C 0.446749 18 C -0.120841 19 C -0.234204 20 C -0.139025 21 C -0.249869 22 C -0.114625 23 H 0.107941 24 H 0.101160 25 H 0.101888 26 H 0.101934 27 H 0.119780 28 N 0.202199 29 C -0.767970 30 C 1.196883 31 C 0.025263 32 C -0.291698 33 C -0.183823 34 C -0.147500 35 C -0.538727 36 H 0.110258 37 H 0.108039 38 H 0.102258 39 H 0.106254 40 H 0.104106 41 H 0.163867 42 H 0.175288 43 C 0.139751 44 C 0.329990 45 C -0.132475 46 C -0.215071 47 C -0.164923 48 C -0.159748 49 C -0.317922 50 H 0.126811 51 H 0.107637 52 H 0.107911 53 H 0.108140 54 H 0.124062 55 O -0.411752 56 H 0.161643 57 O -0.458732 58 H 0.324115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.579205 2 C -0.167758 6 C -0.105394 10 C -0.123646 14 N 0.153191 15 C -0.186889 16 C 0.182030 17 C 0.446749 18 C -0.001062 19 C -0.132270 20 C -0.037137 21 C -0.148709 22 C -0.006684 28 N 0.202199 29 C -0.428814 30 C 1.196883 31 C 0.129369 32 C -0.185443 33 C -0.081566 34 C -0.039461 35 C -0.428469 43 C 0.139751 44 C 0.329990 45 C -0.008413 46 C -0.106932 47 C -0.057012 48 C -0.052112 49 C -0.191111 55 O -0.411752 57 O -0.458732 Electronic spatial extent (au): = 10859.5953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6811 Y= -2.0657 Z= 0.6480 Tot= 4.2705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.5885 YY= -168.8163 ZZ= -188.3162 XY= -2.6261 XZ= -4.6199 YZ= 17.3855 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6518 YY= 3.4240 ZZ= -16.0758 XY= -2.6261 XZ= -4.6199 YZ= 17.3855 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.8997 YYY= -24.5276 ZZZ= 3.5889 XYY= 13.6528 XXY= -24.0674 XXZ= 49.5609 XZZ= 10.9272 YZZ= 1.5877 YYZ= 25.5805 XYZ= -0.8961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7916.8730 YYYY= -4544.4968 ZZZZ= -1781.1247 XXXY= -19.5370 XXXZ= 19.5619 YYYX= -3.7165 YYYZ= 83.5810 ZZZX= -4.7169 ZZZY= 89.6201 XXYY= -2086.6889 XXZZ= -1799.5580 YYZZ= -1177.3230 XXYZ= 17.8540 YYXZ= -75.7855 ZZXY= -39.3949 N-N= 3.042137265730D+03 E-N=-9.034242281692D+03 KE= 1.263464114496D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000985476 0.007323296 0.004247561 2 6 0.000103348 0.000046549 -0.000626760 3 1 0.000737704 0.000152066 0.002395208 4 1 -0.001833476 0.002566908 0.001594686 5 1 -0.001319471 -0.001214071 0.001712701 6 6 0.001800404 -0.000304289 0.000383070 7 1 -0.001120208 0.000453934 -0.003399270 8 1 -0.002767632 -0.001981660 0.001113625 9 1 -0.001483582 0.001796216 0.000583233 10 6 0.000133867 -0.000271977 0.000183631 11 1 0.000053453 0.001088318 -0.002830906 12 1 -0.001565364 0.003158023 0.000627726 13 1 0.001508003 0.001925204 -0.000185085 14 7 -0.003764938 0.001727569 -0.000181388 15 6 -0.007521383 -0.015340813 -0.011663907 16 6 0.004592910 0.004391112 -0.003185701 17 6 0.004032294 -0.000173548 -0.002401828 18 6 0.002958463 0.001504248 0.001906704 19 6 0.000287384 0.004296801 -0.003779824 20 6 -0.000981399 0.000529199 -0.005777181 21 6 0.000636537 -0.004894195 -0.001792886 22 6 0.002179526 -0.002570846 0.000895265 23 1 -0.000047322 -0.001328363 0.000158764 24 1 -0.000176256 -0.002254976 -0.001104429 25 1 -0.000450129 0.000000209 -0.002592889 26 1 -0.000099062 0.002157222 -0.001363470 27 1 -0.000640651 0.001997103 -0.000782609 28 7 0.001284991 0.003027893 -0.005312514 29 6 0.006642994 -0.008087732 0.008723595 30 6 0.005613334 -0.000424970 0.002242188 31 6 0.005431087 -0.001114858 -0.000268121 32 6 0.000966000 -0.003633892 0.003330626 33 6 -0.002315165 -0.000531588 0.005373342 34 6 -0.000918276 0.005076341 0.001281572 35 6 0.002091043 0.001575945 0.000021986 36 1 -0.000672901 0.002184301 -0.000083615 37 1 -0.000911428 0.002220427 0.001140368 38 1 -0.001337208 0.000105884 0.002362532 39 1 -0.000653580 -0.002222898 0.001415800 40 1 0.000118994 -0.001890970 -0.001152605 41 1 0.002142709 0.003422174 0.001063687 42 1 -0.001656080 -0.002130958 -0.002471454 43 6 0.002989311 -0.010642916 0.008582680 44 6 -0.006396994 -0.001588441 -0.004925242 45 6 -0.003255593 0.003115845 -0.001967543 46 6 -0.004096163 0.001827842 0.001745468 47 6 -0.002035154 -0.004453015 0.001551872 48 6 0.000952991 -0.005028717 -0.001369583 49 6 0.002694049 0.001331344 -0.003842707 50 1 0.001837857 -0.000861641 -0.000615225 51 1 0.000605873 -0.002061230 -0.000777047 52 1 -0.000991831 -0.002026355 0.001209102 53 1 -0.001685689 0.000362871 0.001908344 54 1 -0.000956699 0.001654909 0.001222984 55 8 -0.012197029 0.005174160 -0.007820584 56 1 -0.005453524 0.000623165 0.001293094 57 8 0.014733210 0.010854561 0.010563630 58 1 0.003161330 -0.000636721 0.001439333 ------------------------------------------------------------------- Cartesian Forces: Max 0.015340813 RMS 0.003730827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035643074 RMS 0.006045367 Search for a local minimum. Step number 1 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00345 0.00354 0.00405 0.00591 Eigenvalues --- 0.00658 0.00836 0.00852 0.00875 0.00950 Eigenvalues --- 0.01235 0.01284 0.01551 0.01576 0.01605 Eigenvalues --- 0.01614 0.01819 0.02243 0.02243 0.02250 Eigenvalues --- 0.02268 0.02269 0.02274 0.02277 0.02278 Eigenvalues --- 0.02281 0.02292 0.02293 0.02294 0.02295 Eigenvalues --- 0.02295 0.02300 0.02301 0.02301 0.02303 Eigenvalues --- 0.02305 0.02306 0.02306 0.02307 0.02309 Eigenvalues --- 0.02313 0.02342 0.02553 0.04445 0.04537 Eigenvalues --- 0.05030 0.05420 0.05655 0.05662 0.05664 Eigenvalues --- 0.05673 0.05703 0.05705 0.05812 0.06260 Eigenvalues --- 0.06596 0.06682 0.10027 0.13308 0.14983 Eigenvalues --- 0.15349 0.15972 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18952 0.19323 0.21996 0.21997 Eigenvalues --- 0.21999 0.21999 0.21999 0.21999 0.22008 Eigenvalues --- 0.22031 0.23456 0.23457 0.23478 0.24914 Eigenvalues --- 0.24924 0.24942 0.24950 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.27660 0.29254 Eigenvalues --- 0.29321 0.29672 0.31028 0.31535 0.32937 Eigenvalues --- 0.33964 0.34153 0.34442 0.34991 0.35043 Eigenvalues --- 0.35066 0.35080 0.35180 0.35183 0.35190 Eigenvalues --- 0.35205 0.35220 0.35867 0.35923 0.35928 Eigenvalues --- 0.35960 0.35968 0.35976 0.35981 0.36004 Eigenvalues --- 0.36008 0.36011 0.36012 0.36030 0.36035 Eigenvalues --- 0.36054 0.36097 0.36533 0.36747 0.37458 Eigenvalues --- 0.43399 0.43484 0.43488 0.43528 0.43565 Eigenvalues --- 0.43570 0.44632 0.47674 0.47684 0.47757 Eigenvalues --- 0.47910 0.47983 0.47986 0.48331 0.48365 Eigenvalues --- 0.48422 0.48560 0.48582 0.48587 0.54847 Eigenvalues --- 0.58367 0.93300 0.96413 RFO step: Lambda=-4.44727199D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.31528377 RMS(Int)= 0.00947643 Iteration 2 RMS(Cart)= 0.06769537 RMS(Int)= 0.00074503 Iteration 3 RMS(Cart)= 0.00175812 RMS(Int)= 0.00061872 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00061872 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89477 0.00507 0.00000 0.01362 0.01362 2.90839 R2 2.88622 0.00381 0.00000 0.01011 0.01011 2.89633 R3 2.89337 0.00557 0.00000 0.01493 0.01493 2.90831 R4 2.76229 0.01717 0.00000 0.03773 0.03773 2.80002 R5 2.05380 0.00150 0.00000 0.00343 0.00343 2.05723 R6 2.05367 0.00350 0.00000 0.00798 0.00798 2.06165 R7 2.05690 0.00220 0.00000 0.00505 0.00505 2.06195 R8 2.05545 0.00340 0.00000 0.00778 0.00778 2.06323 R9 2.05567 0.00329 0.00000 0.00755 0.00755 2.06322 R10 2.05384 0.00238 0.00000 0.00542 0.00542 2.05926 R11 2.05605 0.00284 0.00000 0.00651 0.00651 2.06256 R12 2.05344 0.00353 0.00000 0.00806 0.00806 2.06150 R13 2.05319 0.00135 0.00000 0.00307 0.00307 2.05626 R14 2.52256 0.00987 0.00000 0.01422 0.01422 2.53678 R15 1.92406 -0.00207 0.00000 -0.00382 -0.00382 1.92024 R16 2.92887 0.01239 0.00000 0.03494 0.03494 2.96381 R17 2.30111 0.02111 0.00000 0.01894 0.01894 2.32005 R18 2.85959 0.01524 0.00000 0.03889 0.03889 2.89848 R19 2.76556 0.02086 0.00000 0.04607 0.04607 2.81163 R20 2.07391 -0.00523 0.00000 -0.01232 -0.01232 2.06159 R21 2.62463 0.00817 0.00000 0.01426 0.01428 2.63891 R22 2.62532 0.00783 0.00000 0.01367 0.01369 2.63901 R23 2.61478 0.00861 0.00000 0.01477 0.01477 2.62955 R24 2.03997 0.00137 0.00000 0.00306 0.00306 2.04303 R25 2.61452 0.00614 0.00000 0.01050 0.01048 2.62500 R26 2.04120 0.00255 0.00000 0.00572 0.00572 2.04691 R27 2.61550 0.00732 0.00000 0.01251 0.01249 2.62799 R28 2.04063 0.00263 0.00000 0.00587 0.00587 2.04650 R29 2.61220 0.00775 0.00000 0.01318 0.01318 2.62538 R30 2.04132 0.00252 0.00000 0.00564 0.00564 2.04695 R31 2.04195 0.00121 0.00000 0.00270 0.00270 2.04465 R32 2.75161 0.02641 0.00000 0.05704 0.05704 2.80865 R33 2.55268 0.02542 0.00000 0.03880 0.03880 2.59148 R34 2.85003 0.01077 0.00000 0.02709 0.02709 2.87712 R35 2.07073 -0.00319 0.00000 -0.00747 -0.00747 2.06326 R36 2.06590 -0.00262 0.00000 -0.00610 -0.00610 2.05980 R37 2.62233 0.00606 0.00000 0.01040 0.01044 2.63277 R38 2.62502 0.00787 0.00000 0.01366 0.01370 2.63872 R39 2.61408 0.00797 0.00000 0.01356 0.01356 2.62764 R40 2.04201 0.00211 0.00000 0.00473 0.00473 2.04674 R41 2.61542 0.00648 0.00000 0.01116 0.01113 2.62654 R42 2.04064 0.00270 0.00000 0.00603 0.00603 2.04667 R43 2.61685 0.00731 0.00000 0.01266 0.01262 2.62947 R44 2.04069 0.00272 0.00000 0.00607 0.00607 2.04676 R45 2.61295 0.00768 0.00000 0.01316 0.01316 2.62611 R46 2.04111 0.00265 0.00000 0.00593 0.00593 2.04704 R47 2.03930 0.00179 0.00000 0.00399 0.00399 2.04329 R48 2.82462 0.00837 0.00000 0.02027 0.02027 2.84488 R49 2.31448 0.01466 0.00000 0.01358 0.01358 2.32806 R50 2.62514 0.00659 0.00000 0.01146 0.01150 2.63664 R51 2.62476 0.00640 0.00000 0.01115 0.01118 2.63594 R52 2.61223 0.00640 0.00000 0.01086 0.01086 2.62309 R53 2.04035 0.00211 0.00000 0.00472 0.00472 2.04507 R54 2.61661 0.00756 0.00000 0.01299 0.01295 2.62956 R55 2.04026 0.00257 0.00000 0.00574 0.00574 2.04600 R56 2.61622 0.00664 0.00000 0.01143 0.01139 2.62761 R57 2.04076 0.00256 0.00000 0.00573 0.00573 2.04648 R58 2.61459 0.00751 0.00000 0.01288 0.01288 2.62746 R59 2.04144 0.00228 0.00000 0.00510 0.00510 2.04655 R60 2.04291 0.00180 0.00000 0.00405 0.00405 2.04696 A1 1.92691 -0.00090 0.00000 -0.00996 -0.00995 1.91696 A2 1.92249 -0.00000 0.00000 0.00191 0.00166 1.92415 A3 1.91390 0.00168 0.00000 0.01480 0.01470 1.92859 A4 1.92671 -0.00098 0.00000 -0.01105 -0.01104 1.91567 A5 1.86262 -0.00119 0.00000 -0.00828 -0.00818 1.85444 A6 1.91027 0.00141 0.00000 0.01273 0.01260 1.92287 A7 1.91559 0.00279 0.00000 0.01347 0.01344 1.92903 A8 1.92355 -0.00024 0.00000 -0.00199 -0.00199 1.92156 A9 1.92410 0.00090 0.00000 0.00377 0.00374 1.92784 A10 1.89774 -0.00120 0.00000 -0.00492 -0.00492 1.89282 A11 1.90383 -0.00139 0.00000 -0.00438 -0.00443 1.89939 A12 1.89865 -0.00093 0.00000 -0.00628 -0.00628 1.89237 A13 1.92643 0.00140 0.00000 0.00685 0.00683 1.93326 A14 1.92752 0.00146 0.00000 0.00696 0.00693 1.93446 A15 1.92401 -0.00024 0.00000 -0.00219 -0.00219 1.92183 A16 1.89226 -0.00085 0.00000 -0.00154 -0.00159 1.89068 A17 1.89605 -0.00087 0.00000 -0.00482 -0.00481 1.89124 A18 1.89678 -0.00098 0.00000 -0.00562 -0.00561 1.89117 A19 1.92445 0.00083 0.00000 0.00356 0.00353 1.92798 A20 1.92306 -0.00031 0.00000 -0.00243 -0.00243 1.92063 A21 1.91645 0.00283 0.00000 0.01369 0.01366 1.93011 A22 1.89784 -0.00091 0.00000 -0.00629 -0.00629 1.89155 A23 1.90095 -0.00130 0.00000 -0.00369 -0.00375 1.89720 A24 1.90069 -0.00122 0.00000 -0.00516 -0.00516 1.89553 A25 2.19397 0.00761 0.00000 0.02605 0.02605 2.22002 A26 2.04876 -0.00109 0.00000 -0.00096 -0.00096 2.04781 A27 2.03789 -0.00649 0.00000 -0.02489 -0.02489 2.01299 A28 1.98271 0.01815 0.00000 0.05580 0.05579 2.03850 A29 2.20110 -0.00826 0.00000 -0.02536 -0.02537 2.17573 A30 2.09929 -0.00988 0.00000 -0.03032 -0.03034 2.06895 A31 1.98007 0.00359 0.00000 0.03667 0.03358 2.01365 A32 1.93252 0.00303 0.00000 0.03532 0.03214 1.96466 A33 1.84094 -0.00451 0.00000 -0.04633 -0.04548 1.79546 A34 1.96129 0.00466 0.00000 0.04265 0.03976 2.00105 A35 1.87453 -0.00372 0.00000 -0.03857 -0.03750 1.83703 A36 1.86567 -0.00452 0.00000 -0.04454 -0.04355 1.82213 A37 2.10724 0.00291 0.00000 0.00859 0.00843 2.11567 A38 2.09970 0.00101 0.00000 0.00272 0.00257 2.10227 A39 2.07433 -0.00403 0.00000 -0.01299 -0.01305 2.06128 A40 2.10271 0.00232 0.00000 0.00786 0.00790 2.11060 A41 2.09138 0.00054 0.00000 0.00359 0.00358 2.09496 A42 2.08906 -0.00286 0.00000 -0.01144 -0.01146 2.07760 A43 2.09932 0.00026 0.00000 0.00073 0.00073 2.10005 A44 2.08812 -0.00013 0.00000 -0.00036 -0.00036 2.08776 A45 2.09574 -0.00013 0.00000 -0.00037 -0.00037 2.09537 A46 2.08674 -0.00133 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2.09312 -0.00101 0.00000 -0.00423 -0.00427 2.08885 D1 3.11975 0.00044 0.00000 0.00528 0.00527 3.12502 D2 -1.07384 0.00057 0.00000 0.00643 0.00642 -1.06742 D3 1.02228 -0.00018 0.00000 -0.00024 -0.00027 1.02201 D4 -1.03108 -0.00140 0.00000 -0.01400 -0.01400 -1.04508 D5 1.05851 -0.00127 0.00000 -0.01285 -0.01285 1.04566 D6 -3.12855 -0.00202 0.00000 -0.01952 -0.01954 3.13509 D7 1.07227 0.00141 0.00000 0.01238 0.01241 1.08468 D8 -3.12132 0.00154 0.00000 0.01353 0.01356 -3.10776 D9 -1.02520 0.00080 0.00000 0.00686 0.00687 -1.01833 D10 -3.13560 -0.00101 0.00000 -0.00857 -0.00858 3.13901 D11 -1.04338 -0.00023 0.00000 -0.00161 -0.00159 -1.04497 D12 1.05290 -0.00067 0.00000 -0.00555 -0.00554 1.04736 D13 1.01772 0.00026 0.00000 0.00313 0.00311 1.02083 D14 3.10994 0.00104 0.00000 0.01009 0.01010 3.12004 D15 -1.07696 0.00060 0.00000 0.00615 0.00615 -1.07081 D16 -1.05671 -0.00019 0.00000 -0.00119 -0.00121 -1.05792 D17 1.03551 0.00059 0.00000 0.00577 0.00578 1.04129 D18 3.13179 0.00015 0.00000 0.00183 0.00182 3.13362 D19 -3.12620 0.00200 0.00000 0.01824 0.01826 -3.10794 D20 -1.03117 0.00121 0.00000 0.01114 0.01114 -1.02004 D21 1.06231 0.00129 0.00000 0.01188 0.01187 1.07418 D22 -0.99373 0.00021 0.00000 -0.00039 -0.00036 -0.99409 D23 1.10130 -0.00058 0.00000 -0.00750 -0.00748 1.09382 D24 -3.08841 -0.00050 0.00000 -0.00675 -0.00675 -3.09516 D25 1.05145 -0.00097 0.00000 -0.00935 -0.00935 1.04210 D26 -3.13670 -0.00177 0.00000 -0.01645 -0.01647 3.13001 D27 -1.04322 -0.00168 0.00000 -0.01571 -0.01574 -1.05897 D28 -1.07328 -0.00078 0.00000 -0.00716 -0.00725 -1.08053 D29 1.98863 -0.00069 0.00000 -0.00529 -0.00536 1.98327 D30 3.12258 0.00006 0.00000 0.00144 0.00143 3.12401 D31 -0.09869 0.00015 0.00000 0.00331 0.00332 -0.09538 D32 1.03747 0.00115 0.00000 0.01245 0.01251 1.04999 D33 -2.18380 0.00124 0.00000 0.01431 0.01440 -2.16940 D34 3.12129 0.00151 0.00000 0.01987 0.01985 3.14113 D35 -0.00582 0.00088 0.00000 0.00992 0.00990 0.00408 D36 0.05893 0.00120 0.00000 0.01705 0.01707 0.07600 D37 -3.06817 0.00058 0.00000 0.00711 0.00713 -3.06105 D38 0.98681 0.00608 0.00000 0.06550 0.06599 1.05280 D39 -1.23720 -0.00568 0.00000 -0.05154 -0.05201 -1.28921 D40 3.03380 0.00063 0.00000 0.00907 0.00906 3.04285 D41 -2.16833 0.00666 0.00000 0.07480 0.07528 -2.09305 D42 1.89084 -0.00509 0.00000 -0.04225 -0.04272 1.84813 D43 -0.12135 0.00122 0.00000 0.01836 0.01835 -0.10300 D44 0.40447 -0.00484 0.00000 -0.04773 -0.04829 0.35618 D45 -2.80437 -0.00693 0.00000 -0.07768 -0.07840 -2.88277 D46 2.61340 0.00625 0.00000 0.06739 0.06815 2.68155 D47 -0.59544 0.00416 0.00000 0.03744 0.03804 -0.55740 D48 -1.62282 0.00104 0.00000 0.01305 0.01310 -1.60972 D49 1.45152 -0.00104 0.00000 -0.01690 -0.01701 1.43451 D50 -1.69269 0.00288 0.00000 0.01873 0.02073 -1.67197 D51 1.37229 0.00771 0.00000 0.08067 0.07990 1.45219 D52 2.35622 -0.00817 0.00000 -0.09374 -0.09302 2.26320 D53 -0.86198 -0.00333 0.00000 -0.03181 -0.03385 -0.89583 D54 0.30399 -0.00342 0.00000 -0.04285 -0.04141 0.26258 D55 -2.91421 0.00141 0.00000 0.01909 0.01776 -2.89645 D56 3.10382 -0.00145 0.00000 -0.02135 -0.02133 3.08249 D57 -0.02788 -0.00155 0.00000 -0.02303 -0.02301 -0.05089 D58 0.02851 0.00042 0.00000 0.00759 0.00753 0.03604 D59 -3.10319 0.00032 0.00000 0.00591 0.00585 -3.09734 D60 -3.11003 0.00146 0.00000 0.02216 0.02205 -3.08798 D61 0.03765 0.00123 0.00000 0.01907 0.01895 0.05660 D62 -0.03443 -0.00033 0.00000 -0.00641 -0.00634 -0.04077 D63 3.11325 -0.00056 0.00000 -0.00951 -0.00944 3.10381 D64 -0.00385 -0.00021 0.00000 -0.00324 -0.00324 -0.00709 D65 3.13718 -0.00017 0.00000 -0.00262 -0.00262 3.13456 D66 3.12787 -0.00009 0.00000 -0.00147 -0.00150 3.12637 D67 -0.01429 -0.00005 0.00000 -0.00086 -0.00087 -0.01516 D68 -0.01536 -0.00018 0.00000 -0.00267 -0.00267 -0.01803 D69 3.13296 0.00001 0.00000 0.00013 0.00013 3.13309 D70 3.12679 -0.00022 0.00000 -0.00329 -0.00330 3.12349 D71 -0.00807 -0.00003 0.00000 -0.00049 -0.00050 -0.00857 D72 0.00950 0.00028 0.00000 0.00388 0.00388 0.01339 D73 -3.12902 0.00026 0.00000 0.00383 0.00382 -3.12520 D74 -3.13882 0.00009 0.00000 0.00109 0.00109 -3.13773 D75 0.00584 0.00007 0.00000 0.00103 0.00102 0.00686 D76 0.01565 0.00003 0.00000 0.00089 0.00088 0.01653 D77 -3.13201 0.00027 0.00000 0.00399 0.00397 -3.12804 D78 -3.12900 0.00005 0.00000 0.00095 0.00094 -3.12806 D79 0.00652 0.00029 0.00000 0.00405 0.00404 0.01056 D80 2.12874 -0.00631 0.00000 -0.07514 -0.07612 2.05261 D81 -2.00708 0.00460 0.00000 0.01518 0.01554 -1.99154 D82 0.04142 -0.00464 0.00000 -0.04729 -0.04611 -0.00469 D83 -0.93519 -0.00983 0.00000 -0.13365 -0.13500 -1.07019 D84 1.21218 0.00108 0.00000 -0.04333 -0.04334 1.16883 D85 -3.02251 -0.00816 0.00000 -0.10581 -0.10499 -3.12750 D86 3.07085 -0.00843 0.00000 -0.12938 -0.13126 2.93959 D87 -0.06653 -0.00190 0.00000 -0.03202 -0.03327 -0.09980 D88 -0.14975 -0.00601 0.00000 -0.07339 -0.07215 -0.22190 D89 2.99605 0.00052 0.00000 0.02396 0.02585 3.02190 D90 2.27058 0.00634 0.00000 0.07855 0.08007 2.35066 D91 -0.88024 0.00328 0.00000 0.03287 0.03420 -0.84604 D92 0.11857 -0.00335 0.00000 -0.00544 -0.00609 0.11248 D93 -3.03225 -0.00641 0.00000 -0.05112 -0.05197 -3.08422 D94 -1.93579 0.00465 0.00000 0.04958 0.04901 -1.88678 D95 1.19658 0.00159 0.00000 0.00390 0.00313 1.19971 D96 -3.13048 -0.00270 0.00000 -0.03910 -0.03870 3.11401 D97 0.00022 -0.00241 0.00000 -0.03544 -0.03510 -0.03488 D98 0.02030 0.00030 0.00000 0.00621 0.00611 0.02640 D99 -3.13219 0.00059 0.00000 0.00986 0.00970 -3.12249 D100 3.12615 0.00251 0.00000 0.03601 0.03625 -3.12078 D101 -0.02100 0.00229 0.00000 0.03338 0.03355 0.01255 D102 -0.02451 -0.00050 0.00000 -0.00887 -0.00882 -0.03333 D103 3.11152 -0.00072 0.00000 -0.01150 -0.01152 3.10000 D104 -0.00095 0.00003 0.00000 -0.00032 -0.00025 -0.00121 D105 3.13513 -0.00011 0.00000 -0.00192 -0.00191 3.13322 D106 -3.13164 -0.00025 0.00000 -0.00397 -0.00385 -3.13549 D107 0.00444 -0.00039 0.00000 -0.00557 -0.00551 -0.00107 D108 -0.01438 -0.00020 0.00000 -0.00308 -0.00310 -0.01749 D109 3.13346 -0.00011 0.00000 -0.00135 -0.00138 3.13208 D110 3.13274 -0.00006 0.00000 -0.00148 -0.00145 3.13130 D111 -0.00260 0.00003 0.00000 0.00024 0.00028 -0.00232 D112 0.01018 0.00000 0.00000 0.00043 0.00040 0.01058 D113 -3.12633 0.00026 0.00000 0.00413 0.00415 -3.12218 D114 -3.13767 -0.00009 0.00000 -0.00130 -0.00132 -3.13899 D115 0.00901 0.00017 0.00000 0.00240 0.00243 0.01144 D116 0.00938 0.00038 0.00000 0.00567 0.00573 0.01511 D117 -3.12662 0.00059 0.00000 0.00827 0.00838 -3.11824 D118 -3.13728 0.00011 0.00000 0.00198 0.00198 -3.13529 D119 0.00991 0.00033 0.00000 0.00459 0.00464 0.01454 D120 1.98907 0.00742 0.00000 0.11601 0.11563 2.10470 D121 -1.23508 0.00435 0.00000 0.07190 0.07150 -1.16358 D122 -1.15659 0.00112 0.00000 0.02187 0.02227 -1.13432 D123 1.90244 -0.00195 0.00000 -0.02224 -0.02186 1.88058 D124 3.10493 -0.00298 0.00000 -0.04149 -0.04154 3.06339 D125 -0.05351 -0.00232 0.00000 -0.03270 -0.03272 -0.08623 D126 0.04468 0.00005 0.00000 0.00198 0.00197 0.04664 D127 -3.11377 0.00071 0.00000 0.01077 0.01079 -3.10298 D128 -3.09280 0.00276 0.00000 0.03928 0.03921 -3.05359 D129 0.03393 0.00259 0.00000 0.03724 0.03718 0.07111 D130 -0.03421 -0.00025 0.00000 -0.00482 -0.00480 -0.03901 D131 3.09252 -0.00042 0.00000 -0.00686 -0.00684 3.08568 D132 -0.02219 0.00011 0.00000 0.00105 0.00104 -0.02116 D133 3.12354 0.00013 0.00000 0.00139 0.00139 3.12492 D134 3.13643 -0.00058 0.00000 -0.00790 -0.00791 3.12852 D135 -0.00102 -0.00056 0.00000 -0.00756 -0.00756 -0.00858 D136 -0.01092 -0.00008 0.00000 -0.00135 -0.00134 -0.01226 D137 -3.14120 -0.00005 0.00000 -0.00053 -0.00052 3.14147 D138 3.12652 -0.00010 0.00000 -0.00169 -0.00169 3.12483 D139 -0.00376 -0.00006 0.00000 -0.00087 -0.00087 -0.00463 D140 0.02138 -0.00013 0.00000 -0.00151 -0.00151 0.01987 D141 -3.11945 0.00020 0.00000 0.00313 0.00312 -3.11633 D142 -3.13152 -0.00017 0.00000 -0.00234 -0.00233 -3.13385 D143 0.01085 0.00016 0.00000 0.00230 0.00230 0.01315 D144 0.00130 0.00030 0.00000 0.00462 0.00461 0.00591 D145 -3.12545 0.00045 0.00000 0.00661 0.00658 -3.11887 D146 -3.14106 -0.00003 0.00000 -0.00001 -0.00000 -3.14106 D147 0.01537 0.00012 0.00000 0.00198 0.00197 0.01734 Item Value Threshold Converged? Maximum Force 0.035643 0.000450 NO RMS Force 0.006045 0.000300 NO Maximum Displacement 1.836637 0.001800 NO RMS Displacement 0.374056 0.001200 NO Predicted change in Energy=-2.771508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538892 2.532024 1.300638 2 6 0 -1.506326 3.669763 1.210963 3 1 0 -1.332084 3.946108 0.172501 4 1 0 -1.869421 4.548563 1.745856 5 1 0 -0.559427 3.361421 1.656931 6 6 0 -2.754453 2.139742 2.766493 7 1 0 -3.487159 1.334412 2.848005 8 1 0 -1.820426 1.801230 3.219312 9 1 0 -3.120362 2.995391 3.333462 10 6 0 -3.875064 2.975244 0.678742 11 1 0 -4.620277 2.183129 0.770945 12 1 0 -4.250325 3.861903 1.191648 13 1 0 -3.746486 3.212322 -0.375428 14 7 0 -2.034498 1.318381 0.616454 15 6 0 -1.725352 1.188838 -0.683431 16 6 0 -1.208323 -0.216222 -1.150653 17 6 0 -2.185822 -1.379402 -0.940682 18 6 0 -3.554419 -1.154378 -0.778255 19 6 0 -4.444629 -2.217083 -0.658070 20 6 0 -3.984050 -3.526700 -0.706467 21 6 0 -2.627206 -3.763949 -0.897931 22 6 0 -1.741651 -2.700817 -1.023104 23 1 0 -0.691472 -2.905400 -1.184218 24 1 0 -2.256359 -4.780202 -0.952936 25 1 0 -4.675266 -4.354201 -0.605120 26 1 0 -5.501193 -2.018106 -0.526313 27 1 0 -3.937212 -0.143630 -0.751959 28 7 0 0.185149 -0.488658 -0.706003 29 6 0 1.208798 -0.165774 -1.734058 30 6 0 2.253489 0.907204 -1.459539 31 6 0 3.594399 0.682017 -1.763296 32 6 0 4.548486 1.669779 -1.545364 33 6 0 4.171789 2.900307 -1.020252 34 6 0 2.831860 3.143265 -0.734397 35 6 0 1.879623 2.156822 -0.961070 36 1 0 0.838185 2.363020 -0.756093 37 1 0 2.526793 4.105695 -0.341856 38 1 0 4.915103 3.667583 -0.841704 39 1 0 5.587704 1.474870 -1.779970 40 1 0 3.896862 -0.276228 -2.167486 41 1 0 1.701089 -1.083646 -2.061559 42 1 0 0.631147 0.198634 -2.583541 43 6 0 0.420505 -0.970689 0.556082 44 6 0 1.768237 -1.500997 0.966891 45 6 0 2.439593 -0.901928 2.033246 46 6 0 3.639029 -1.431200 2.489304 47 6 0 4.165308 -2.577265 1.901222 48 6 0 3.479694 -3.200600 0.864495 49 6 0 2.282693 -2.667062 0.400039 50 1 0 1.743466 -3.169828 -0.393555 51 1 0 3.873519 -4.105953 0.419418 52 1 0 5.101162 -2.989906 2.257155 53 1 0 4.161732 -0.951490 3.307163 54 1 0 2.022979 -0.017639 2.497607 55 8 0 -0.489687 -1.089340 1.377781 56 1 0 -1.129884 -0.098927 -2.232435 57 8 0 -1.815740 2.087056 -1.515490 58 1 0 -1.837424 0.505452 1.193398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1889205 0.1311031 0.0996009 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2934.2731425565 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.14D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.39D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998298 -0.052968 0.014871 -0.019362 Ang= -6.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46831203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2770 2640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3498 495. Error on total polarization charges = 0.02354 SCF Done: E(RB3LYP) = -1267.98951703 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063418 0.004018381 0.002331502 2 6 0.000883023 -0.001288640 -0.001774515 3 1 0.000285832 -0.000097085 0.000748090 4 1 -0.000501538 0.000507287 -0.000218205 5 1 -0.000410620 -0.000329145 0.000540357 6 6 0.001022028 -0.001243199 -0.000446048 7 1 -0.000358688 0.000326461 -0.000649290 8 1 -0.000885642 -0.000150122 0.000523246 9 1 -0.000155918 0.000390071 0.000153913 10 6 -0.000126911 -0.002337204 -0.000174496 11 1 0.000024368 0.000309512 -0.000542829 12 1 -0.000665997 0.000270925 0.000188018 13 1 0.000701955 0.000569103 0.000105313 14 7 -0.002254069 -0.005305985 -0.002078426 15 6 -0.002030825 -0.005554897 -0.003885999 16 6 -0.003366394 0.004250912 -0.005370680 17 6 -0.000916284 -0.000121427 0.000427342 18 6 0.000446571 -0.000480100 0.002269438 19 6 0.000517276 0.000397185 -0.000551479 20 6 0.000079050 0.000186438 -0.000987774 21 6 0.000641011 -0.000654850 0.000113811 22 6 0.000310254 -0.000146143 0.001057089 23 1 -0.000322881 -0.000425937 0.000103110 24 1 0.000003349 -0.000374464 0.000085180 25 1 -0.000073792 -0.000013165 -0.000296881 26 1 0.000020547 0.000405895 0.000096319 27 1 -0.000937001 0.001082654 0.000007346 28 7 -0.000801811 0.003802704 0.004728145 29 6 0.003660296 -0.006240690 0.003545020 30 6 -0.007435928 0.002852099 -0.005640204 31 6 -0.000477299 -0.001327909 -0.002888756 32 6 0.000296047 -0.000356511 0.001575350 33 6 0.000203044 -0.000243583 0.001092972 34 6 0.000352599 0.001024824 0.000013308 35 6 -0.000749776 -0.000462319 0.000083137 36 1 -0.000923039 0.001032705 -0.000589878 37 1 -0.000135028 0.000275220 0.000021418 38 1 -0.000086759 -0.000017984 0.000241344 39 1 0.000082438 -0.000384081 0.000098269 40 1 -0.000273966 -0.001047138 -0.000442569 41 1 -0.001241475 -0.000245664 0.000936160 42 1 0.000493369 -0.004143825 -0.001004585 43 6 0.004876887 -0.004308319 -0.005561306 44 6 0.005607855 0.000742237 0.004286502 45 6 0.001390150 0.001529886 0.001077869 46 6 -0.000849301 -0.000218226 0.000432138 47 6 -0.000373639 -0.001069403 -0.000176480 48 6 -0.000570676 -0.000732386 -0.000527100 49 6 0.003131169 0.001133449 0.001154207 50 1 0.000796051 -0.000341705 0.000806193 51 1 0.000112556 -0.000100110 -0.000240325 52 1 -0.000181154 -0.000184852 0.000118341 53 1 -0.000313758 0.000072165 0.000285765 54 1 -0.000295047 0.000489745 0.000583361 55 8 -0.001430504 0.009379898 0.001449868 56 1 -0.002673511 0.002248354 -0.000199562 57 8 0.004725112 0.002649136 0.002263212 58 1 0.001092973 -0.000000183 0.000704734 ------------------------------------------------------------------- Cartesian Forces: Max 0.009379898 RMS 0.002043591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026923824 RMS 0.003025425 Search for a local minimum. Step number 2 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.82D-03 DEPred=-2.77D-02 R= 2.82D-01 Trust test= 2.82D-01 RLast= 4.99D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00345 0.00354 0.00405 0.00591 Eigenvalues --- 0.00660 0.00838 0.00849 0.00875 0.00984 Eigenvalues --- 0.01234 0.01343 0.01541 0.01577 0.01608 Eigenvalues --- 0.01741 0.01884 0.02240 0.02244 0.02249 Eigenvalues --- 0.02268 0.02268 0.02274 0.02277 0.02278 Eigenvalues --- 0.02281 0.02293 0.02293 0.02295 0.02295 Eigenvalues --- 0.02296 0.02300 0.02301 0.02301 0.02303 Eigenvalues --- 0.02305 0.02306 0.02306 0.02307 0.02309 Eigenvalues --- 0.02313 0.02379 0.02556 0.03902 0.04576 Eigenvalues --- 0.04867 0.05273 0.05588 0.05594 0.05597 Eigenvalues --- 0.05658 0.05665 0.05666 0.05884 0.06419 Eigenvalues --- 0.06522 0.06881 0.11147 0.13996 0.14926 Eigenvalues --- 0.15347 0.15914 0.15983 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.19996 0.20291 0.21927 0.21995 Eigenvalues --- 0.21996 0.21998 0.21999 0.21999 0.21999 Eigenvalues --- 0.22582 0.23413 0.23426 0.23458 0.24586 Eigenvalues --- 0.24800 0.24879 0.24931 0.24975 0.24996 Eigenvalues --- 0.25000 0.25000 0.27553 0.29212 0.29299 Eigenvalues --- 0.29650 0.30711 0.31427 0.32833 0.33820 Eigenvalues --- 0.34132 0.34405 0.34795 0.34998 0.35050 Eigenvalues --- 0.35073 0.35129 0.35181 0.35184 0.35198 Eigenvalues --- 0.35218 0.35395 0.35869 0.35915 0.35927 Eigenvalues --- 0.35961 0.35970 0.35978 0.35986 0.36005 Eigenvalues --- 0.36009 0.36011 0.36024 0.36029 0.36041 Eigenvalues --- 0.36053 0.36088 0.36661 0.37044 0.40889 Eigenvalues --- 0.43437 0.43520 0.43537 0.43582 0.43587 Eigenvalues --- 0.43661 0.44624 0.47014 0.47675 0.47688 Eigenvalues --- 0.47770 0.47936 0.47991 0.48322 0.48365 Eigenvalues --- 0.48390 0.48453 0.48571 0.48592 0.57197 Eigenvalues --- 0.58330 0.92769 0.95717 RFO step: Lambda=-5.10737614D-03 EMin= 2.29599750D-03 Quartic linear search produced a step of -0.39666. Iteration 1 RMS(Cart)= 0.24959461 RMS(Int)= 0.00571617 Iteration 2 RMS(Cart)= 0.02307247 RMS(Int)= 0.00049918 Iteration 3 RMS(Cart)= 0.00014187 RMS(Int)= 0.00049785 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00049785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90839 -0.00076 -0.00540 0.00640 0.00100 2.90939 R2 2.89633 0.00049 -0.00401 0.00689 0.00288 2.89921 R3 2.90831 -0.00079 -0.00592 0.00712 0.00119 2.90950 R4 2.80002 0.00111 -0.01497 0.02423 0.00927 2.80928 R5 2.05723 0.00055 -0.00136 0.00297 0.00160 2.05883 R6 2.06165 0.00058 -0.00317 0.00572 0.00255 2.06421 R7 2.06195 0.00067 -0.00200 0.00413 0.00213 2.06408 R8 2.06323 0.00063 -0.00309 0.00569 0.00260 2.06583 R9 2.06322 0.00077 -0.00299 0.00578 0.00279 2.06600 R10 2.05926 0.00044 -0.00215 0.00397 0.00182 2.06108 R11 2.06256 0.00054 -0.00258 0.00477 0.00219 2.06475 R12 2.06150 0.00056 -0.00320 0.00572 0.00253 2.06402 R13 2.05626 0.00068 -0.00122 0.00296 0.00175 2.05800 R14 2.53678 -0.00018 -0.00564 0.00849 0.00285 2.53963 R15 1.92024 -0.00100 0.00151 -0.00364 -0.00212 1.91812 R16 2.96381 -0.00767 -0.01386 0.00382 -0.01004 2.95377 R17 2.32005 0.00577 -0.00751 0.01536 0.00785 2.32790 R18 2.89848 -0.00229 -0.01543 0.01844 0.00301 2.90149 R19 2.81163 -0.00008 -0.01827 0.02726 0.00898 2.82061 R20 2.06159 -0.00284 0.00489 -0.01226 -0.00738 2.05421 R21 2.63891 -0.00050 -0.00566 0.00792 0.00225 2.64116 R22 2.63901 0.00009 -0.00543 0.00833 0.00289 2.64190 R23 2.62955 0.00093 -0.00586 0.01008 0.00422 2.63377 R24 2.04303 0.00095 -0.00121 0.00338 0.00217 2.04520 R25 2.62500 0.00115 -0.00416 0.00783 0.00368 2.62868 R26 2.04691 0.00028 -0.00227 0.00386 0.00159 2.04851 R27 2.62799 0.00148 -0.00495 0.00945 0.00451 2.63250 R28 2.04650 0.00030 -0.00233 0.00398 0.00165 2.04816 R29 2.62538 0.00060 -0.00523 0.00872 0.00349 2.62886 R30 2.04695 0.00030 -0.00224 0.00385 0.00161 2.04857 R31 2.04465 0.00041 -0.00107 0.00228 0.00121 2.04586 R32 2.80865 -0.00194 -0.02262 0.03087 0.00824 2.81689 R33 2.59148 -0.01367 -0.01539 0.00868 -0.00671 2.58477 R34 2.87712 -0.00374 -0.01075 0.00887 -0.00188 2.87524 R35 2.06326 -0.00028 0.00296 -0.00491 -0.00195 2.06132 R36 2.05980 -0.00167 0.00242 -0.00650 -0.00408 2.05572 R37 2.63277 0.00081 -0.00414 0.00732 0.00316 2.63593 R38 2.63872 0.00102 -0.00543 0.00952 0.00407 2.64278 R39 2.62764 0.00188 -0.00538 0.01055 0.00517 2.63280 R40 2.04674 0.00099 -0.00188 0.00445 0.00258 2.04932 R41 2.62654 0.00113 -0.00441 0.00816 0.00376 2.63031 R42 2.04667 0.00038 -0.00239 0.00421 0.00181 2.04849 R43 2.62947 0.00173 -0.00501 0.00979 0.00480 2.63427 R44 2.04676 0.00025 -0.00241 0.00403 0.00162 2.04838 R45 2.62611 0.00090 -0.00522 0.00905 0.00383 2.62994 R46 2.04704 0.00029 -0.00235 0.00400 0.00165 2.04869 R47 2.04329 0.00123 -0.00158 0.00440 0.00282 2.04611 R48 2.84488 -0.00179 -0.00804 0.00871 0.00067 2.84555 R49 2.32806 0.00480 -0.00539 0.01152 0.00613 2.33419 R50 2.63664 0.00081 -0.00456 0.00787 0.00330 2.63994 R51 2.63594 0.00042 -0.00444 0.00716 0.00272 2.63866 R52 2.62309 0.00152 -0.00431 0.00846 0.00416 2.62725 R53 2.04507 0.00070 -0.00187 0.00396 0.00209 2.04716 R54 2.62956 0.00136 -0.00514 0.00965 0.00452 2.63408 R55 2.04600 0.00043 -0.00228 0.00411 0.00184 2.04784 R56 2.62761 0.00106 -0.00452 0.00831 0.00379 2.63140 R57 2.04648 0.00027 -0.00227 0.00385 0.00158 2.04806 R58 2.62746 0.00132 -0.00511 0.00939 0.00428 2.63174 R59 2.04655 0.00020 -0.00202 0.00336 0.00134 2.04788 R60 2.04696 0.00015 -0.00161 0.00266 0.00105 2.04801 A1 1.91696 -0.00012 0.00395 -0.00371 0.00022 1.91718 A2 1.92415 0.00055 -0.00066 0.00426 0.00370 1.92785 A3 1.92859 -0.00022 -0.00583 0.00417 -0.00162 1.92697 A4 1.91567 -0.00018 0.00438 -0.00395 0.00043 1.91609 A5 1.85444 -0.00001 0.00324 -0.00567 -0.00247 1.85197 A6 1.92287 -0.00004 -0.00500 0.00446 -0.00049 1.92238 A7 1.92903 0.00095 -0.00533 0.01105 0.00573 1.93476 A8 1.92156 -0.00085 0.00079 -0.00447 -0.00368 1.91788 A9 1.92784 0.00039 -0.00148 0.00340 0.00192 1.92976 A10 1.89282 0.00001 0.00195 -0.00248 -0.00052 1.89229 A11 1.89939 -0.00049 0.00176 -0.00370 -0.00193 1.89746 A12 1.89237 -0.00003 0.00249 -0.00418 -0.00169 1.89068 A13 1.93326 0.00057 -0.00271 0.00623 0.00352 1.93678 A14 1.93446 0.00054 -0.00275 0.00599 0.00324 1.93770 A15 1.92183 -0.00041 0.00087 -0.00341 -0.00255 1.91928 A16 1.89068 -0.00016 0.00063 -0.00012 0.00052 1.89119 A17 1.89124 -0.00025 0.00191 -0.00404 -0.00213 1.88911 A18 1.89117 -0.00032 0.00222 -0.00506 -0.00283 1.88834 A19 1.92798 0.00038 -0.00140 0.00347 0.00208 1.93006 A20 1.92063 -0.00092 0.00096 -0.00523 -0.00426 1.91637 A21 1.93011 0.00095 -0.00542 0.01122 0.00580 1.93592 A22 1.89155 -0.00001 0.00250 -0.00415 -0.00165 1.88989 A23 1.89720 -0.00036 0.00149 -0.00236 -0.00087 1.89633 A24 1.89553 -0.00006 0.00205 -0.00333 -0.00128 1.89425 A25 2.22002 0.00026 -0.01033 0.01531 0.00496 2.22498 A26 2.04781 0.00061 0.00038 0.00130 0.00167 2.04948 A27 2.01299 -0.00088 0.00987 -0.01713 -0.00727 2.00573 A28 2.03850 -0.00729 -0.02213 0.01474 -0.00753 2.03097 A29 2.17573 0.00447 0.01006 -0.00404 0.00588 2.18161 A30 2.06895 0.00282 0.01203 -0.01080 0.00109 2.07004 A31 2.01365 0.00120 -0.01332 0.00601 -0.00642 2.00722 A32 1.96466 -0.00463 -0.01275 -0.01000 -0.02168 1.94298 A33 1.79546 0.00096 0.01804 -0.00720 0.01072 1.80618 A34 2.00105 0.00171 -0.01577 0.01211 -0.00294 1.99811 A35 1.83703 -0.00147 0.01487 -0.01189 0.00256 1.83960 A36 1.82213 0.00267 0.01727 0.00861 0.02562 1.84774 A37 2.11567 -0.00127 -0.00334 0.00194 -0.00134 2.11433 A38 2.10227 0.00004 -0.00102 0.00167 0.00072 2.10299 A39 2.06128 0.00118 0.00517 -0.00479 0.00039 2.06167 A40 2.11060 -0.00042 -0.00313 0.00332 0.00016 2.11077 A41 2.09496 0.00066 -0.00142 0.00405 0.00264 2.09759 A42 2.07760 -0.00023 0.00455 -0.00735 -0.00279 2.07481 A43 2.10005 -0.00004 -0.00029 0.00053 0.00024 2.10029 A44 2.08776 -0.00029 0.00014 -0.00141 -0.00127 2.08649 A45 2.09537 0.00034 0.00015 0.00088 0.00103 2.09640 A46 2.08190 -0.00018 0.00192 -0.00282 -0.00089 2.08101 A47 2.10076 0.00008 -0.00074 0.00110 0.00035 2.10111 A48 2.10049 0.00010 -0.00117 0.00174 0.00057 2.10105 A49 2.09875 -0.00008 -0.00056 0.00089 0.00033 2.09908 A50 2.09564 0.00028 0.00022 0.00052 0.00074 2.09639 A51 2.08879 -0.00020 0.00034 -0.00141 -0.00107 2.08772 A52 2.11301 -0.00045 -0.00301 0.00313 0.00009 2.11310 A53 2.09026 0.00038 0.00047 0.00043 0.00090 2.09116 A54 2.07991 0.00007 0.00254 -0.00354 -0.00099 2.07892 A55 1.98073 0.02692 0.03359 0.01459 0.04769 2.02843 A56 2.09456 -0.00483 0.00061 -0.01303 -0.01285 2.08170 A57 2.20774 -0.02211 -0.03518 -0.00226 -0.03788 2.16987 A58 2.09551 -0.01619 -0.05097 0.02504 -0.02596 2.06955 A59 1.91282 0.00468 0.00452 -0.01641 -0.01108 1.90174 A60 1.82007 0.00596 0.02243 0.00571 0.02761 1.84768 A61 1.91470 0.00317 0.00047 -0.01745 -0.01630 1.89840 A62 1.84268 0.00615 0.02063 0.00831 0.02833 1.87101 A63 1.86109 -0.00244 0.00867 -0.00548 0.00390 1.86499 A64 2.10272 -0.00366 0.00357 -0.01352 -0.00989 2.09282 A65 2.10754 0.00282 -0.00689 0.01704 0.01022 2.11775 A66 2.07165 0.00084 0.00382 -0.00312 0.00062 2.07227 A67 2.10762 -0.00038 -0.00270 0.00298 0.00021 2.10783 A68 2.08649 0.00030 0.00154 -0.00136 0.00021 2.08671 A69 2.08905 0.00009 0.00115 -0.00158 -0.00040 2.08865 A70 2.09690 -0.00020 -0.00020 -0.00003 -0.00025 2.09664 A71 2.09046 -0.00005 -0.00022 -0.00009 -0.00030 2.09017 A72 2.09580 0.00024 0.00042 0.00011 0.00054 2.09635 A73 2.08654 0.00009 0.00168 -0.00197 -0.00030 2.08625 A74 2.09839 -0.00006 -0.00092 0.00104 0.00012 2.09851 A75 2.09822 -0.00002 -0.00076 0.00098 0.00021 2.09843 A76 2.09716 0.00015 -0.00042 0.00109 0.00064 2.09780 A77 2.09528 0.00002 0.00059 -0.00070 -0.00010 2.09519 A78 2.09070 -0.00017 -0.00016 -0.00038 -0.00052 2.09018 A79 2.10599 -0.00048 -0.00210 0.00170 -0.00047 2.10552 A80 2.09004 0.00060 -0.00142 0.00383 0.00244 2.09247 A81 2.08713 -0.00012 0.00353 -0.00556 -0.00199 2.08514 A82 2.12775 -0.01688 -0.03645 0.01765 -0.02353 2.10422 A83 2.11870 0.00287 0.01252 -0.00619 0.00163 2.12033 A84 2.03251 0.01440 0.02560 0.00165 0.02248 2.05499 A85 2.08068 -0.00026 -0.00084 0.00247 0.00148 2.08216 A86 2.11036 -0.00047 0.00126 -0.00110 0.00001 2.11037 A87 2.08524 0.00084 0.00116 0.00160 0.00253 2.08777 A88 2.09806 -0.00043 -0.00060 -0.00052 -0.00116 2.09690 A89 2.08696 0.00051 -0.00112 0.00329 0.00219 2.08915 A90 2.09814 -0.00008 0.00168 -0.00271 -0.00101 2.09713 A91 2.09671 -0.00006 -0.00039 0.00066 0.00024 2.09694 A92 2.09026 -0.00002 0.00025 -0.00060 -0.00033 2.08993 A93 2.09621 0.00008 0.00014 -0.00007 0.00009 2.09630 A94 2.09190 -0.00006 0.00067 -0.00070 -0.00008 2.09182 A95 2.09643 -0.00005 -0.00030 0.00006 -0.00024 2.09618 A96 2.09479 0.00012 -0.00037 0.00074 0.00038 2.09518 A97 2.09617 0.00019 0.00019 0.00032 0.00045 2.09662 A98 2.09656 0.00007 -0.00027 0.00070 0.00045 2.09701 A99 2.09045 -0.00026 0.00009 -0.00100 -0.00089 2.08955 A100 2.09734 -0.00043 -0.00099 -0.00016 -0.00121 2.09614 A101 2.09686 0.00051 -0.00069 0.00274 0.00208 2.09894 A102 2.08885 -0.00008 0.00169 -0.00265 -0.00092 2.08793 D1 3.12502 -0.00003 -0.00209 0.00059 -0.00150 3.12352 D2 -1.06742 0.00004 -0.00255 0.00166 -0.00088 -1.06830 D3 1.02201 -0.00030 0.00011 -0.00423 -0.00411 1.01790 D4 -1.04508 0.00002 0.00555 -0.00399 0.00157 -1.04352 D5 1.04566 0.00009 0.00510 -0.00291 0.00219 1.04784 D6 3.13509 -0.00024 0.00775 -0.00880 -0.00105 3.13404 D7 1.08468 0.00019 -0.00492 0.00728 0.00234 1.08703 D8 -3.10776 0.00026 -0.00538 0.00835 0.00296 -3.10480 D9 -1.01833 -0.00008 -0.00273 0.00246 -0.00027 -1.01860 D10 3.13901 0.00008 0.00340 -0.00122 0.00218 3.14118 D11 -1.04497 0.00061 0.00063 0.00672 0.00734 -1.03763 D12 1.04736 0.00029 0.00220 0.00203 0.00423 1.05159 D13 1.02083 -0.00041 -0.00123 -0.00161 -0.00284 1.01800 D14 3.12004 0.00012 -0.00401 0.00633 0.00233 3.12237 D15 -1.07081 -0.00020 -0.00244 0.00165 -0.00079 -1.07160 D16 -1.05792 -0.00025 0.00048 -0.00155 -0.00106 -1.05898 D17 1.04129 0.00027 -0.00229 0.00640 0.00410 1.04539 D18 3.13362 -0.00005 -0.00072 0.00171 0.00099 3.13461 D19 -3.10794 0.00019 -0.00724 0.00704 -0.00020 -3.10814 D20 -1.02004 -0.00017 -0.00442 0.00077 -0.00365 -1.02368 D21 1.07418 -0.00023 -0.00471 0.00041 -0.00430 1.06987 D22 -0.99409 0.00027 0.00014 0.00261 0.00274 -0.99135 D23 1.09382 -0.00009 0.00297 -0.00367 -0.00071 1.09311 D24 -3.09516 -0.00014 0.00268 -0.00403 -0.00136 -3.09652 D25 1.04210 0.00013 0.00371 -0.00402 -0.00030 1.04180 D26 3.13001 -0.00023 0.00653 -0.01029 -0.00375 3.12626 D27 -1.05897 -0.00029 0.00624 -0.01065 -0.00440 -1.06337 D28 -1.08053 -0.00003 0.00288 0.00068 0.00360 -1.07692 D29 1.98327 -0.00035 0.00213 -0.00867 -0.00653 1.97675 D30 3.12401 0.00024 -0.00057 0.00622 0.00566 3.12967 D31 -0.09538 -0.00008 -0.00132 -0.00314 -0.00447 -0.09984 D32 1.04999 0.00049 -0.00496 0.01183 0.00685 1.05683 D33 -2.16940 0.00017 -0.00571 0.00248 -0.00328 -2.17268 D34 3.14113 -0.00050 -0.00787 -0.01691 -0.02479 3.11634 D35 0.00408 0.00024 -0.00393 0.01155 0.00767 0.01175 D36 0.07600 -0.00024 -0.00677 -0.00839 -0.01521 0.06079 D37 -3.06105 0.00050 -0.00283 0.02007 0.01725 -3.04380 D38 1.05280 0.00135 -0.02617 0.09937 0.07309 1.12588 D39 -1.28921 0.00244 0.02063 0.08538 0.10606 -1.18315 D40 3.04285 0.00073 -0.00359 0.08341 0.07981 3.12266 D41 -2.09305 0.00066 -0.02986 0.07274 0.04281 -2.05024 D42 1.84813 0.00175 0.01694 0.05875 0.07579 1.92391 D43 -0.10300 0.00004 -0.00728 0.05678 0.04954 -0.05346 D44 0.35618 0.00145 0.01915 -0.02012 -0.00072 0.35547 D45 -2.88277 0.00087 0.03110 -0.03485 -0.00344 -2.88621 D46 2.68155 -0.00256 -0.02703 -0.01599 -0.04334 2.63821 D47 -0.55740 -0.00314 -0.01509 -0.03072 -0.04606 -0.60347 D48 -1.60972 0.00062 -0.00520 -0.00690 -0.01212 -1.62184 D49 1.43451 0.00003 0.00675 -0.02163 -0.01484 1.41967 D50 -1.67197 -0.00224 -0.00822 -0.06300 -0.07124 -1.74321 D51 1.45219 -0.00326 -0.03169 -0.10391 -0.13581 1.31638 D52 2.26320 -0.00094 0.03690 -0.07407 -0.03685 2.22635 D53 -0.89583 -0.00196 0.01343 -0.11498 -0.10142 -0.99725 D54 0.26258 -0.00167 0.01643 -0.07105 -0.05464 0.20794 D55 -2.89645 -0.00269 -0.00704 -0.11196 -0.11921 -3.01566 D56 3.08249 -0.00089 0.00846 -0.02036 -0.01191 3.07058 D57 -0.05089 -0.00100 0.00913 -0.02287 -0.01375 -0.06464 D58 0.03604 -0.00026 -0.00299 -0.00631 -0.00927 0.02677 D59 -3.09734 -0.00038 -0.00232 -0.00881 -0.01111 -3.10845 D60 -3.08798 0.00101 -0.00875 0.02158 0.01288 -3.07510 D61 0.05660 0.00073 -0.00752 0.01553 0.00806 0.06466 D62 -0.04077 0.00031 0.00252 0.00766 0.01015 -0.03062 D63 3.10381 0.00004 0.00374 0.00161 0.00532 3.10913 D64 -0.00709 0.00008 0.00129 0.00160 0.00289 -0.00420 D65 3.13456 0.00003 0.00104 0.00058 0.00162 3.13618 D66 3.12637 0.00020 0.00059 0.00413 0.00473 3.13110 D67 -0.01516 0.00015 0.00035 0.00311 0.00346 -0.01170 D68 -0.01803 0.00009 0.00106 0.00183 0.00289 -0.01515 D69 3.13309 -0.00003 -0.00005 -0.00053 -0.00058 3.13250 D70 3.12349 0.00014 0.00131 0.00285 0.00416 3.12766 D71 -0.00857 0.00003 0.00020 0.00049 0.00070 -0.00787 D72 0.01339 -0.00004 -0.00154 -0.00049 -0.00203 0.01136 D73 -3.12520 -0.00007 -0.00151 -0.00142 -0.00293 -3.12814 D74 -3.13773 0.00008 -0.00043 0.00187 0.00144 -3.13629 D75 0.00686 0.00004 -0.00040 0.00093 0.00053 0.00740 D76 0.01653 -0.00019 -0.00035 -0.00429 -0.00463 0.01189 D77 -3.12804 0.00008 -0.00158 0.00173 0.00017 -3.12788 D78 -3.12806 -0.00016 -0.00037 -0.00335 -0.00373 -3.13178 D79 0.01056 0.00012 -0.00160 0.00267 0.00107 0.01163 D80 2.05261 0.00267 0.03020 0.03655 0.06687 2.11948 D81 -1.99154 -0.00264 -0.00616 0.01696 0.01073 -1.98082 D82 -0.00469 -0.00041 0.01829 0.00638 0.02414 0.01944 D83 -1.07019 0.00352 0.05355 0.08073 0.13472 -0.93548 D84 1.16883 -0.00179 0.01719 0.06113 0.07857 1.24741 D85 -3.12750 0.00044 0.04165 0.05055 0.09199 -3.03552 D86 2.93959 0.00273 0.05207 0.09104 0.14227 3.08186 D87 -0.09980 -0.00279 0.01320 -0.06690 -0.05362 -0.15341 D88 -0.22190 0.00212 0.02862 0.04453 0.07306 -0.14884 D89 3.02190 -0.00340 -0.01025 -0.11341 -0.12282 2.89908 D90 2.35066 -0.00265 -0.03176 -0.03930 -0.07143 2.27923 D91 -0.84604 -0.00252 -0.01356 -0.03074 -0.04459 -0.89064 D92 0.11248 0.00199 0.00242 -0.02019 -0.01776 0.09472 D93 -3.08422 0.00213 0.02061 -0.01163 0.00908 -3.07514 D94 -1.88678 0.00013 -0.01944 -0.00994 -0.02914 -1.91592 D95 1.19971 0.00026 -0.00124 -0.00138 -0.00231 1.19740 D96 3.11401 -0.00066 0.01535 -0.01343 0.00162 3.11563 D97 -0.03488 -0.00039 0.01392 -0.00660 0.00707 -0.02781 D98 0.02640 -0.00085 -0.00242 -0.02246 -0.02483 0.00157 D99 -3.12249 -0.00059 -0.00385 -0.01563 -0.01938 3.14132 D100 -3.12078 0.00082 -0.01438 0.01359 -0.00104 -3.12182 D101 0.01255 0.00064 -0.01331 0.00936 -0.00415 0.00840 D102 -0.03333 0.00081 0.00350 0.02166 0.02516 -0.00818 D103 3.10000 0.00064 0.00457 0.01743 0.02205 3.12205 D104 -0.00121 0.00035 0.00010 0.00883 0.00887 0.00766 D105 3.13322 0.00029 0.00076 0.00720 0.00796 3.14117 D106 -3.13549 0.00008 0.00153 0.00198 0.00341 -3.13209 D107 -0.00107 0.00002 0.00219 0.00036 0.00249 0.00143 D108 -0.01749 0.00024 0.00123 0.00597 0.00722 -0.01027 D109 3.13208 -0.00006 0.00055 -0.00152 -0.00095 3.13113 D110 3.13130 0.00030 0.00057 0.00760 0.00814 3.13943 D111 -0.00232 -0.00000 -0.00011 0.00010 -0.00003 -0.00235 D112 0.01058 -0.00028 -0.00016 -0.00674 -0.00687 0.00371 D113 -3.12218 -0.00033 -0.00165 -0.00841 -0.01007 -3.13225 D114 -3.13899 0.00002 0.00052 0.00075 0.00129 -3.13769 D115 0.01144 -0.00003 -0.00096 -0.00092 -0.00190 0.00954 D116 0.01511 -0.00026 -0.00227 -0.00721 -0.00952 0.00559 D117 -3.11824 -0.00009 -0.00332 -0.00303 -0.00645 -3.12469 D118 -3.13529 -0.00021 -0.00079 -0.00555 -0.00633 3.14156 D119 0.01454 -0.00004 -0.00184 -0.00137 -0.00326 0.01128 D120 2.10470 -0.00191 -0.04587 -0.07046 -0.11661 1.98809 D121 -1.16358 -0.00087 -0.02836 -0.04317 -0.07182 -1.23540 D122 -1.13432 0.00283 -0.00883 0.07961 0.07107 -1.06325 D123 1.88058 0.00386 0.00867 0.10690 0.11586 1.99644 D124 3.06339 -0.00019 0.01648 -0.00183 0.01470 3.07809 D125 -0.08623 0.00015 0.01298 0.00673 0.01974 -0.06650 D126 0.04664 -0.00111 -0.00078 -0.02852 -0.02932 0.01733 D127 -3.10298 -0.00077 -0.00428 -0.01997 -0.02428 -3.12726 D128 -3.05359 0.00033 -0.01555 0.00465 -0.01087 -3.06446 D129 0.07111 0.00016 -0.01475 0.00036 -0.01436 0.05675 D130 -0.03901 0.00128 0.00190 0.03207 0.03398 -0.00503 D131 3.08568 0.00112 0.00271 0.02778 0.03050 3.11618 D132 -0.02116 0.00028 -0.00041 0.00763 0.00721 -0.01395 D133 3.12492 0.00032 -0.00055 0.00814 0.00758 3.13250 D134 3.12852 -0.00007 0.00314 -0.00101 0.00213 3.13065 D135 -0.00858 -0.00002 0.00300 -0.00049 0.00250 -0.00608 D136 -0.01226 0.00043 0.00053 0.00994 0.01046 -0.00180 D137 3.14147 0.00006 0.00021 0.00089 0.00109 -3.14063 D138 3.12483 0.00038 0.00067 0.00943 0.01008 3.13491 D139 -0.00463 0.00001 0.00034 0.00037 0.00071 -0.00391 D140 0.01987 -0.00025 0.00060 -0.00636 -0.00576 0.01411 D141 -3.11633 -0.00043 -0.00124 -0.01058 -0.01181 -3.12813 D142 -3.13385 0.00012 0.00092 0.00268 0.00360 -3.13025 D143 0.01315 -0.00007 -0.00091 -0.00154 -0.00245 0.01070 D144 0.00591 -0.00062 -0.00183 -0.01478 -0.01658 -0.01067 D145 -3.11887 -0.00046 -0.00261 -0.01057 -0.01315 -3.13202 D146 -3.14106 -0.00044 0.00000 -0.01057 -0.01056 3.13156 D147 0.01734 -0.00028 -0.00078 -0.00635 -0.00712 0.01022 Item Value Threshold Converged? Maximum Force 0.026924 0.000450 NO RMS Force 0.003025 0.000300 NO Maximum Displacement 1.067505 0.001800 NO RMS Displacement 0.264249 0.001200 NO Predicted change in Energy=-3.315749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.181661 2.758165 1.125642 2 6 0 -1.083737 3.788336 0.803731 3 1 0 -1.021443 3.966249 -0.269324 4 1 0 -1.307127 4.736286 1.298377 5 1 0 -0.112054 3.436825 1.157722 6 6 0 -2.231996 2.506013 2.638135 7 1 0 -3.006944 1.776413 2.887543 8 1 0 -1.273500 2.129279 3.005043 9 1 0 -2.456263 3.435214 3.163362 10 6 0 -3.551785 3.260935 0.635254 11 1 0 -4.337658 2.546848 0.892749 12 1 0 -3.787269 4.215743 1.110506 13 1 0 -3.550233 3.402800 -0.444512 14 7 0 -1.862948 1.448100 0.499415 15 6 0 -1.729651 1.178667 -0.810451 16 6 0 -1.354532 -0.292565 -1.181855 17 6 0 -2.413105 -1.343713 -0.818568 18 6 0 -3.746069 -0.982757 -0.603339 19 6 0 -4.719304 -1.949422 -0.356661 20 6 0 -4.378411 -3.297680 -0.325439 21 6 0 -3.057239 -3.671007 -0.561537 22 6 0 -2.089293 -2.703710 -0.811882 23 1 0 -1.070801 -3.015494 -1.005641 24 1 0 -2.778217 -4.718504 -0.553009 25 1 0 -5.133064 -4.049455 -0.125348 26 1 0 -5.745561 -1.643837 -0.187770 27 1 0 -4.039239 0.058657 -0.632089 28 7 0 0.029651 -0.628867 -0.735978 29 6 0 1.089824 -0.575864 -1.782507 30 6 0 2.271260 0.360139 -1.574901 31 6 0 3.572373 -0.115166 -1.738804 32 6 0 4.666161 0.733671 -1.583351 33 6 0 4.470870 2.071331 -1.251825 34 6 0 3.174274 2.556697 -1.089070 35 6 0 2.083496 1.708013 -1.252738 36 1 0 1.081017 2.101031 -1.139050 37 1 0 3.012268 3.599160 -0.839394 38 1 0 5.320991 2.730974 -1.120940 39 1 0 5.670305 0.346798 -1.714147 40 1 0 3.733468 -1.158123 -1.988466 41 1 0 1.467339 -1.584443 -1.955997 42 1 0 0.589637 -0.264624 -2.697022 43 6 0 0.266325 -0.864565 0.590413 44 6 0 1.634437 -1.281013 1.061879 45 6 0 2.366975 -0.418734 1.881307 46 6 0 3.598956 -0.816161 2.388414 47 6 0 4.101002 -2.082982 2.095069 48 6 0 3.364705 -2.951930 1.293950 49 6 0 2.137098 -2.551177 0.772538 50 1 0 1.566615 -3.237185 0.157330 51 1 0 3.744674 -3.942504 1.073090 52 1 0 5.061057 -2.392400 2.491490 53 1 0 4.165622 -0.138878 3.016518 54 1 0 1.971979 0.561963 2.117477 55 8 0 -0.596932 -0.651000 1.447677 56 1 0 -1.321834 -0.279299 -2.268325 57 8 0 -1.843866 2.004967 -1.716922 58 1 0 -1.650141 0.673029 1.119295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2062543 0.1282661 0.1025770 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2961.3491009234 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 7.66D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996952 0.066786 -0.010844 0.038849 Ang= 8.95 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46641747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3355 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1867 246. Error on total polarization charges = 0.02331 SCF Done: E(RB3LYP) = -1267.99081611 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003607511 0.000757148 0.000897639 2 6 0.000173044 -0.000185798 -0.001441613 3 1 0.000027455 -0.000133444 0.000006926 4 1 -0.000150683 -0.000109652 -0.000055633 5 1 -0.000073062 0.000138622 0.000018452 6 6 0.000531149 -0.000731443 -0.000128334 7 1 -0.000046853 0.000138281 0.000303842 8 1 0.000022853 0.000517736 0.000032709 9 1 -0.000018045 0.000122639 -0.000016104 10 6 -0.000864523 -0.001255547 0.000325812 11 1 -0.000070074 0.000000371 0.000234084 12 1 -0.000087901 0.000026768 -0.000152520 13 1 0.000124430 0.000064348 0.000180732 14 7 0.004816646 0.007633907 0.000937172 15 6 -0.003928223 -0.001046075 0.001795609 16 6 -0.006827723 0.002786056 -0.003758001 17 6 -0.000890022 -0.000864809 -0.000222738 18 6 0.000383759 -0.000654919 0.000941185 19 6 0.000273819 -0.000512953 0.000534190 20 6 0.000083053 -0.000181331 0.000725560 21 6 0.000029030 0.000708192 -0.000188372 22 6 -0.000006064 0.000368920 0.001028014 23 1 -0.000436437 -0.000282487 0.000235888 24 1 0.000001185 0.000241597 0.000235069 25 1 0.000042484 0.000004327 0.000361881 26 1 -0.000042482 -0.000175577 0.000344809 27 1 -0.000730905 0.000235293 0.000113548 28 7 -0.000426113 0.001142795 -0.000082213 29 6 -0.000656625 -0.006329962 0.000329770 30 6 -0.006098668 0.003277266 -0.003020033 31 6 0.000856363 0.000366327 -0.000160414 32 6 0.000339047 0.000520111 0.000130324 33 6 0.000210720 -0.000078160 -0.000700973 34 6 0.000493482 -0.000299711 -0.000440386 35 6 0.001356552 -0.001217513 0.000692569 36 1 -0.000560620 0.000489791 -0.000541034 37 1 0.000067446 -0.000265970 -0.000235529 38 1 0.000201143 0.000050197 -0.000322782 39 1 -0.000041138 0.000223894 -0.000247025 40 1 -0.000477150 0.000063362 0.000028157 41 1 0.000618296 -0.000266473 0.000050461 42 1 0.000657975 -0.000363553 -0.002413673 43 6 0.000119297 0.006225074 0.013974888 44 6 0.006351861 -0.003795524 -0.002246438 45 6 -0.000328438 0.000607490 -0.001467954 46 6 0.000540882 -0.000123012 -0.000597677 47 6 0.000607664 0.000247265 -0.000513543 48 6 -0.000329476 0.000330236 0.000355445 49 6 -0.000298922 0.000350679 0.000843144 50 1 0.000258613 0.000047280 0.000545155 51 1 -0.000099460 0.000263709 0.000033345 52 1 0.000008312 0.000294625 -0.000226309 53 1 0.000341511 0.000019945 -0.000082889 54 1 0.000037924 -0.000290887 -0.000009573 55 8 -0.002589688 -0.009591061 -0.008988920 56 1 -0.000315289 -0.000344037 0.002758649 57 8 0.003189376 0.002124112 -0.000432126 58 1 0.000021702 -0.001288464 -0.000302223 ------------------------------------------------------------------- Cartesian Forces: Max 0.013974888 RMS 0.002165337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021373882 RMS 0.003140438 Search for a local minimum. Step number 3 out of a maximum of 319 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= -1.30D-03 DEPred=-3.32D-03 R= 3.92D-01 Trust test= 3.92D-01 RLast= 4.88D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00345 0.00354 0.00405 0.00588 Eigenvalues --- 0.00650 0.00829 0.00875 0.00917 0.01067 Eigenvalues --- 0.01249 0.01360 0.01537 0.01584 0.01610 Eigenvalues --- 0.01768 0.02051 0.02229 0.02244 0.02248 Eigenvalues --- 0.02267 0.02268 0.02273 0.02277 0.02278 Eigenvalues --- 0.02281 0.02292 0.02293 0.02295 0.02295 Eigenvalues --- 0.02296 0.02300 0.02300 0.02301 0.02303 Eigenvalues --- 0.02305 0.02306 0.02306 0.02307 0.02309 Eigenvalues --- 0.02313 0.02555 0.03167 0.04127 0.04630 Eigenvalues --- 0.05268 0.05539 0.05552 0.05555 0.05666 Eigenvalues --- 0.05668 0.05676 0.05683 0.05919 0.06332 Eigenvalues --- 0.06535 0.07216 0.10938 0.13818 0.14935 Eigenvalues --- 0.15338 0.15406 0.15980 0.15997 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.19539 0.20541 0.21212 0.21998 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22004 Eigenvalues --- 0.22270 0.23037 0.23457 0.23461 0.23624 Eigenvalues --- 0.24872 0.24915 0.24933 0.24959 0.24985 Eigenvalues --- 0.24987 0.27335 0.28000 0.29279 0.29457 Eigenvalues --- 0.29781 0.31345 0.31986 0.33052 0.33961 Eigenvalues --- 0.34176 0.34417 0.34988 0.35045 0.35063 Eigenvalues --- 0.35082 0.35178 0.35181 0.35194 0.35210 Eigenvalues --- 0.35219 0.35860 0.35875 0.35925 0.35958 Eigenvalues --- 0.35964 0.35972 0.35979 0.35993 0.36005 Eigenvalues --- 0.36009 0.36012 0.36022 0.36034 0.36044 Eigenvalues --- 0.36082 0.36464 0.36828 0.37960 0.43267 Eigenvalues --- 0.43454 0.43532 0.43560 0.43594 0.43608 Eigenvalues --- 0.43833 0.44800 0.47676 0.47687 0.47769 Eigenvalues --- 0.47935 0.47986 0.48312 0.48351 0.48364 Eigenvalues --- 0.48442 0.48570 0.48589 0.52864 0.56343 Eigenvalues --- 0.61182 0.91082 0.94951 RFO step: Lambda=-7.09383376D-03 EMin= 2.43354893D-03 Quartic linear search produced a step of -0.40096. Iteration 1 RMS(Cart)= 0.18632628 RMS(Int)= 0.00540397 Iteration 2 RMS(Cart)= 0.01688386 RMS(Int)= 0.00031212 Iteration 3 RMS(Cart)= 0.00014633 RMS(Int)= 0.00030783 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00030783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90939 -0.00148 -0.00040 0.00055 0.00015 2.90954 R2 2.89921 -0.00052 -0.00115 0.00403 0.00287 2.90208 R3 2.90950 -0.00157 -0.00048 0.00081 0.00033 2.90983 R4 2.80928 -0.00194 -0.00372 0.01321 0.00950 2.81878 R5 2.05883 0.00002 -0.00064 0.00243 0.00179 2.06062 R6 2.06421 -0.00003 -0.00102 0.00401 0.00299 2.06720 R7 2.06408 -0.00007 -0.00085 0.00315 0.00230 2.06638 R8 2.06583 -0.00031 -0.00104 0.00373 0.00269 2.06852 R9 2.06600 -0.00042 -0.00112 0.00382 0.00271 2.06871 R10 2.06108 0.00010 -0.00073 0.00298 0.00225 2.06333 R11 2.06475 -0.00023 -0.00088 0.00317 0.00229 2.06705 R12 2.06402 0.00002 -0.00101 0.00405 0.00303 2.06706 R13 2.05800 0.00017 -0.00070 0.00276 0.00206 2.06006 R14 2.53963 -0.00635 -0.00114 0.00015 -0.00099 2.53864 R15 1.91812 0.00102 0.00085 -0.00212 -0.00127 1.91685 R16 2.95377 0.00473 0.00402 -0.00250 0.00153 2.95530 R17 2.32790 0.00308 -0.00315 0.01271 0.00957 2.33746 R18 2.90149 -0.00396 -0.00121 0.00234 0.00113 2.90262 R19 2.82061 0.00303 -0.00360 0.01925 0.01565 2.83626 R20 2.05421 0.00033 0.00296 -0.01037 -0.00741 2.04680 R21 2.64116 -0.00204 -0.00090 0.00225 0.00137 2.64253 R22 2.64190 -0.00146 -0.00116 0.00356 0.00242 2.64432 R23 2.63377 -0.00123 -0.00169 0.00556 0.00387 2.63763 R24 2.04520 0.00028 -0.00087 0.00343 0.00256 2.04777 R25 2.62868 -0.00039 -0.00147 0.00524 0.00374 2.63242 R26 2.04851 -0.00034 -0.00064 0.00220 0.00156 2.05007 R27 2.63250 -0.00075 -0.00181 0.00618 0.00436 2.63685 R28 2.04816 -0.00036 -0.00066 0.00226 0.00160 2.04975 R29 2.62886 -0.00078 -0.00140 0.00490 0.00350 2.63237 R30 2.04857 -0.00032 -0.00065 0.00224 0.00159 2.05016 R31 2.04586 0.00035 -0.00049 0.00223 0.00174 2.04761 R32 2.81689 -0.00470 -0.00331 0.01047 0.00716 2.82406 R33 2.58477 -0.00360 0.00269 -0.00874 -0.00605 2.57872 R34 2.87524 -0.00342 0.00075 -0.00443 -0.00367 2.87156 R35 2.06132 0.00035 0.00078 -0.00280 -0.00202 2.05930 R36 2.05572 0.00039 0.00164 -0.00542 -0.00378 2.05194 R37 2.63593 -0.00100 -0.00127 0.00408 0.00282 2.63875 R38 2.64278 -0.00157 -0.00163 0.00498 0.00336 2.64614 R39 2.63280 -0.00084 -0.00207 0.00708 0.00501 2.63781 R40 2.04932 -0.00021 -0.00103 0.00355 0.00252 2.05184 R41 2.63031 -0.00078 -0.00151 0.00509 0.00358 2.63388 R42 2.04849 -0.00032 -0.00073 0.00254 0.00181 2.05030 R43 2.63427 -0.00064 -0.00193 0.00666 0.00473 2.63900 R44 2.04838 -0.00037 -0.00065 0.00222 0.00157 2.04996 R45 2.62994 -0.00128 -0.00154 0.00489 0.00335 2.63329 R46 2.04869 -0.00035 -0.00066 0.00227 0.00161 2.05030 R47 2.04611 0.00068 -0.00113 0.00483 0.00370 2.04980 R48 2.84555 -0.00297 -0.00027 -0.00102 -0.00128 2.84427 R49 2.33419 0.00060 -0.00246 0.00909 0.00663 2.34082 R50 2.63994 -0.00154 -0.00132 0.00389 0.00255 2.64249 R51 2.63866 -0.00108 -0.00109 0.00350 0.00239 2.64105 R52 2.62725 -0.00090 -0.00167 0.00549 0.00382 2.63107 R53 2.04716 -0.00028 -0.00084 0.00283 0.00199 2.04915 R54 2.63408 -0.00059 -0.00181 0.00634 0.00455 2.63863 R55 2.04784 -0.00030 -0.00074 0.00256 0.00182 2.04966 R56 2.63140 -0.00117 -0.00152 0.00476 0.00326 2.63466 R57 2.04806 -0.00032 -0.00063 0.00220 0.00156 2.04962 R58 2.63174 -0.00084 -0.00171 0.00585 0.00413 2.63587 R59 2.04788 -0.00028 -0.00054 0.00188 0.00134 2.04923 R60 2.04801 -0.00020 -0.00042 0.00151 0.00109 2.04910 A1 1.91718 -0.00004 -0.00009 -0.00384 -0.00392 1.91327 A2 1.92785 0.00015 -0.00148 0.00606 0.00455 1.93240 A3 1.92697 -0.00011 0.00065 0.00252 0.00314 1.93012 A4 1.91609 -0.00017 -0.00017 -0.00419 -0.00435 1.91175 A5 1.85197 0.00009 0.00099 -0.00519 -0.00418 1.84779 A6 1.92238 0.00007 0.00020 0.00409 0.00426 1.92664 A7 1.93476 0.00004 -0.00230 0.01014 0.00783 1.94259 A8 1.91788 -0.00009 0.00148 -0.00574 -0.00426 1.91362 A9 1.92976 0.00005 -0.00077 0.00298 0.00220 1.93196 A10 1.89229 0.00012 0.00021 -0.00068 -0.00046 1.89183 A11 1.89746 -0.00003 0.00077 -0.00259 -0.00183 1.89563 A12 1.89068 -0.00008 0.00068 -0.00447 -0.00380 1.88688 A13 1.93678 0.00009 -0.00141 0.00624 0.00482 1.94160 A14 1.93770 0.00015 -0.00130 0.00599 0.00468 1.94238 A15 1.91928 -0.00013 0.00102 -0.00472 -0.00370 1.91559 A16 1.89119 0.00003 -0.00021 0.00188 0.00164 1.89284 A17 1.88911 -0.00006 0.00085 -0.00431 -0.00345 1.88566 A18 1.88834 -0.00009 0.00114 -0.00553 -0.00439 1.88395 A19 1.93006 -0.00007 -0.00083 0.00300 0.00215 1.93221 A20 1.91637 0.00005 0.00171 -0.00633 -0.00462 1.91175 A21 1.93592 -0.00001 -0.00233 0.01013 0.00779 1.94371 A22 1.88989 -0.00006 0.00066 -0.00432 -0.00366 1.88623 A23 1.89633 0.00010 0.00035 -0.00054 -0.00021 1.89613 A24 1.89425 0.00000 0.00051 -0.00231 -0.00179 1.89246 A25 2.22498 -0.00420 -0.00199 0.00167 -0.00033 2.22465 A26 2.04948 0.00287 -0.00067 0.00832 0.00765 2.05712 A27 2.00573 0.00132 0.00291 -0.01087 -0.00796 1.99777 A28 2.03097 0.01542 0.00302 0.02215 0.02503 2.05599 A29 2.18161 -0.00673 -0.00236 -0.00566 -0.00816 2.17344 A30 2.07004 -0.00861 -0.00044 -0.01571 -0.01629 2.05375 A31 2.00722 -0.00109 0.00258 0.01844 0.01953 2.02676 A32 1.94298 0.01675 0.00869 0.03337 0.04097 1.98395 A33 1.80618 -0.00863 -0.00430 -0.04705 -0.05076 1.75542 A34 1.99811 -0.00889 0.00118 0.00967 0.00918 2.00730 A35 1.83960 0.00514 -0.00103 -0.01317 -0.01399 1.82561 A36 1.84774 -0.00471 -0.01027 -0.01534 -0.02497 1.82278 A37 2.11433 -0.00076 0.00054 -0.00282 -0.00242 2.11191 A38 2.10299 -0.00101 -0.00029 -0.00117 -0.00160 2.10139 A39 2.06167 0.00176 -0.00016 0.00152 0.00130 2.06298 A40 2.11077 -0.00085 -0.00007 -0.00032 -0.00035 2.11042 A41 2.09759 0.00042 -0.00106 0.00482 0.00374 2.10133 A42 2.07481 0.00043 0.00112 -0.00447 -0.00337 2.07144 A43 2.10029 -0.00004 -0.00010 0.00038 0.00029 2.10058 A44 2.08649 -0.00018 0.00051 -0.00220 -0.00170 2.08479 A45 2.09640 0.00022 -0.00041 0.00182 0.00140 2.09781 A46 2.08101 0.00027 0.00036 -0.00116 -0.00082 2.08019 A47 2.10111 -0.00011 -0.00014 0.00043 0.00030 2.10141 A48 2.10105 -0.00016 -0.00023 0.00075 0.00053 2.10158 A49 2.09908 -0.00022 -0.00013 0.00034 0.00021 2.09929 A50 2.09639 0.00022 -0.00030 0.00133 0.00103 2.09742 A51 2.08772 -0.00000 0.00043 -0.00167 -0.00124 2.08647 A52 2.11310 -0.00091 -0.00004 -0.00047 -0.00047 2.11263 A53 2.09116 0.00040 -0.00036 0.00170 0.00132 2.09248 A54 2.07892 0.00051 0.00040 -0.00125 -0.00087 2.07805 A55 2.02843 -0.00577 -0.01912 0.04555 0.02620 2.05463 A56 2.08170 0.02137 0.00515 0.02045 0.02538 2.10708 A57 2.16987 -0.01535 0.01519 -0.06359 -0.04870 2.12117 A58 2.06955 -0.00861 0.01041 -0.03306 -0.02248 2.04708 A59 1.90174 0.00308 0.00444 -0.00293 0.00173 1.90346 A60 1.84768 0.00078 -0.01107 0.02136 0.01033 1.85802 A61 1.89840 0.00317 0.00653 -0.00673 -0.00001 1.89839 A62 1.87101 0.00343 -0.01136 0.03239 0.02103 1.89204 A63 1.86499 -0.00146 -0.00156 -0.00776 -0.00941 1.85558 A64 2.09282 -0.00031 0.00397 -0.01492 -0.01099 2.08183 A65 2.11775 -0.00052 -0.00410 0.01394 0.00978 2.12754 A66 2.07227 0.00081 -0.00025 0.00066 0.00040 2.07267 A67 2.10783 -0.00045 -0.00008 0.00033 0.00025 2.10808 A68 2.08671 0.00030 -0.00009 0.00038 0.00028 2.08699 A69 2.08865 0.00015 0.00016 -0.00069 -0.00054 2.08811 A70 2.09664 -0.00021 0.00010 -0.00057 -0.00047 2.09617 A71 2.09017 0.00002 0.00012 -0.00038 -0.00026 2.08990 A72 2.09635 0.00019 -0.00022 0.00094 0.00072 2.09707 A73 2.08625 0.00020 0.00012 -0.00050 -0.00038 2.08586 A74 2.09851 -0.00008 -0.00005 0.00027 0.00022 2.09873 A75 2.09843 -0.00012 -0.00008 0.00022 0.00014 2.09857 A76 2.09780 -0.00006 -0.00026 0.00081 0.00056 2.09836 A77 2.09519 0.00010 0.00004 -0.00007 -0.00003 2.09515 A78 2.09018 -0.00004 0.00021 -0.00073 -0.00052 2.08966 A79 2.10552 -0.00030 0.00019 -0.00059 -0.00039 2.10513 A80 2.09247 0.00013 -0.00098 0.00405 0.00306 2.09554 A81 2.08514 0.00017 0.00080 -0.00350 -0.00270 2.08243 A82 2.10422 -0.01293 0.00943 -0.04331 -0.03228 2.07194 A83 2.12033 0.01428 -0.00066 0.02143 0.02237 2.14270 A84 2.05499 -0.00060 -0.00901 0.02056 0.01315 2.06814 A85 2.08216 -0.00135 -0.00059 -0.00116 -0.00161 2.08055 A86 2.11037 0.00074 -0.00000 -0.00017 -0.00003 2.11034 A87 2.08777 0.00059 -0.00101 0.00318 0.00218 2.08995 A88 2.09690 -0.00052 0.00047 -0.00213 -0.00174 2.09516 A89 2.08915 0.00033 -0.00088 0.00388 0.00301 2.09217 A90 2.09713 0.00019 0.00040 -0.00172 -0.00130 2.09583 A91 2.09694 0.00019 -0.00009 0.00080 0.00069 2.09763 A92 2.08993 -0.00017 0.00013 -0.00089 -0.00075 2.08918 A93 2.09630 -0.00002 -0.00004 0.00009 0.00006 2.09636 A94 2.09182 0.00007 0.00003 -0.00027 -0.00024 2.09158 A95 2.09618 -0.00009 0.00010 -0.00042 -0.00033 2.09586 A96 2.09518 0.00002 -0.00015 0.00072 0.00056 2.09573 A97 2.09662 -0.00027 -0.00018 0.00002 -0.00018 2.09644 A98 2.09701 0.00014 -0.00018 0.00095 0.00079 2.09779 A99 2.08955 0.00013 0.00036 -0.00098 -0.00061 2.08894 A100 2.09614 -0.00006 0.00048 -0.00122 -0.00081 2.09533 A101 2.09894 -0.00001 -0.00083 0.00288 0.00209 2.10103 A102 2.08793 0.00007 0.00037 -0.00173 -0.00132 2.08661 D1 3.12352 0.00001 0.00060 -0.00079 -0.00018 3.12334 D2 -1.06830 0.00012 0.00035 0.00110 0.00145 -1.06685 D3 1.01790 -0.00001 0.00165 -0.00622 -0.00458 1.01332 D4 -1.04352 -0.00013 -0.00063 -0.00460 -0.00523 -1.04874 D5 1.04784 -0.00002 -0.00088 -0.00272 -0.00360 1.04424 D6 3.13404 -0.00016 0.00042 -0.01004 -0.00963 3.12442 D7 1.08703 -0.00001 -0.00094 0.00634 0.00541 1.09244 D8 -3.10480 0.00010 -0.00119 0.00823 0.00704 -3.09776 D9 -1.01860 -0.00004 0.00011 0.00091 0.00101 -1.01759 D10 3.14118 -0.00000 -0.00087 0.00287 0.00199 -3.14001 D11 -1.03763 0.00020 -0.00294 0.01347 0.01054 -1.02709 D12 1.05159 0.00010 -0.00170 0.00733 0.00563 1.05722 D13 1.01800 -0.00006 0.00114 0.00051 0.00164 1.01964 D14 3.12237 0.00015 -0.00093 0.01111 0.01019 3.13256 D15 -1.07160 0.00005 0.00031 0.00497 0.00529 -1.06632 D16 -1.05898 -0.00010 0.00043 0.00083 0.00125 -1.05773 D17 1.04539 0.00010 -0.00165 0.01144 0.00980 1.05519 D18 3.13461 0.00000 -0.00040 0.00529 0.00490 3.13950 D19 -3.10814 0.00003 0.00008 0.00210 0.00220 -3.10595 D20 -1.02368 -0.00007 0.00146 -0.00538 -0.00391 -1.02760 D21 1.06987 -0.00004 0.00172 -0.00593 -0.00420 1.06567 D22 -0.99135 -0.00004 -0.00110 -0.00150 -0.00260 -0.99395 D23 1.09311 -0.00013 0.00028 -0.00899 -0.00871 1.08440 D24 -3.09652 -0.00011 0.00055 -0.00954 -0.00900 -3.10552 D25 1.04180 0.00001 0.00012 -0.00788 -0.00776 1.03404 D26 3.12626 -0.00008 0.00150 -0.01537 -0.01387 3.11239 D27 -1.06337 -0.00005 0.00177 -0.01591 -0.01416 -1.07753 D28 -1.07692 -0.00003 -0.00144 0.00460 0.00317 -1.07376 D29 1.97675 -0.00011 0.00262 -0.00870 -0.00610 1.97065 D30 3.12967 0.00002 -0.00227 0.01087 0.00861 3.13828 D31 -0.09984 -0.00006 0.00179 -0.00244 -0.00066 -0.10050 D32 1.05683 0.00013 -0.00275 0.01667 0.01394 1.07078 D33 -2.17268 0.00005 0.00132 0.00336 0.00467 -2.16800 D34 3.11634 0.00164 0.00994 0.01191 0.02191 3.13825 D35 0.01175 -0.00117 -0.00308 -0.01285 -0.01596 -0.00421 D36 0.06079 0.00165 0.00610 0.02412 0.03025 0.09104 D37 -3.04380 -0.00117 -0.00692 -0.00064 -0.00762 -3.05142 D38 1.12588 -0.00115 -0.02931 0.12818 0.09935 1.22523 D39 -1.18315 -0.00367 -0.04253 0.06364 0.02053 -1.16262 D40 3.12266 -0.00086 -0.03200 0.09190 0.06012 -3.10040 D41 -2.05024 0.00147 -0.01717 0.15144 0.13468 -1.91556 D42 1.92391 -0.00105 -0.03039 0.08690 0.05586 1.97977 D43 -0.05346 0.00176 -0.01986 0.11517 0.09545 0.04199 D44 0.35547 -0.00758 0.00029 -0.06571 -0.06543 0.29003 D45 -2.88621 -0.00760 0.00138 -0.09500 -0.09360 -2.97981 D46 2.63821 0.00735 0.01738 0.01234 0.02966 2.66787 D47 -0.60347 0.00733 0.01847 -0.01695 0.00150 -0.60197 D48 -1.62184 0.00021 0.00486 -0.00968 -0.00481 -1.62665 D49 1.41967 0.00019 0.00595 -0.03898 -0.03297 1.38670 D50 -1.74321 0.00774 0.02856 0.03327 0.06102 -1.68218 D51 1.31638 0.01021 0.05445 0.06096 0.11686 1.43323 D52 2.22635 0.00139 0.01478 -0.03525 -0.02186 2.20449 D53 -0.99725 0.00386 0.04066 -0.00757 0.03397 -0.96328 D54 0.20794 0.00288 0.02191 -0.01449 0.00624 0.21417 D55 -3.01566 0.00535 0.04780 0.01320 0.06207 -2.95359 D56 3.07058 -0.00042 0.00477 -0.03828 -0.03351 3.03707 D57 -0.06464 -0.00054 0.00551 -0.04403 -0.03853 -0.10317 D58 0.02677 -0.00025 0.00372 -0.00952 -0.00579 0.02098 D59 -3.10845 -0.00037 0.00445 -0.01527 -0.01081 -3.11927 D60 -3.07510 0.00039 -0.00517 0.03990 0.03475 -3.04035 D61 0.06466 0.00040 -0.00323 0.03175 0.02853 0.09319 D62 -0.03062 0.00023 -0.00407 0.01124 0.00716 -0.02347 D63 3.10913 0.00024 -0.00213 0.00308 0.00094 3.11008 D64 -0.00420 0.00009 -0.00116 0.00231 0.00115 -0.00305 D65 3.13618 0.00003 -0.00065 0.00031 -0.00034 3.13584 D66 3.13110 0.00022 -0.00190 0.00802 0.00611 3.13721 D67 -0.01170 0.00015 -0.00139 0.00602 0.00462 -0.00708 D68 -0.01515 0.00012 -0.00116 0.00348 0.00231 -0.01283 D69 3.13250 -0.00000 0.00023 -0.00060 -0.00037 3.13214 D70 3.12766 0.00019 -0.00167 0.00549 0.00382 3.13147 D71 -0.00787 0.00006 -0.00028 0.00142 0.00114 -0.00674 D72 0.01136 -0.00014 0.00081 -0.00179 -0.00097 0.01039 D73 -3.12814 -0.00013 0.00118 -0.00259 -0.00141 -3.12955 D74 -3.13629 -0.00001 -0.00058 0.00229 0.00171 -3.13459 D75 0.00740 -0.00000 -0.00021 0.00148 0.00127 0.00867 D76 0.01189 -0.00007 0.00186 -0.00574 -0.00388 0.00802 D77 -3.12788 -0.00007 -0.00007 0.00235 0.00229 -3.12559 D78 -3.13178 -0.00008 0.00149 -0.00494 -0.00344 -3.13522 D79 0.01163 -0.00008 -0.00043 0.00315 0.00272 0.01435 D80 2.11948 0.00090 -0.02681 0.04091 0.01364 2.13313 D81 -1.98082 0.00121 -0.00430 0.00236 -0.00249 -1.98330 D82 0.01944 0.00137 -0.00968 0.00286 -0.00731 0.01214 D83 -0.93548 -0.00365 -0.05402 0.00688 -0.04659 -0.98207 D84 1.24741 -0.00334 -0.03150 -0.03166 -0.06272 1.18468 D85 -3.03552 -0.00319 -0.03688 -0.03116 -0.06754 -3.10306 D86 3.08186 -0.00322 -0.05704 0.01654 -0.03948 3.04237 D87 -0.15341 0.00635 0.02150 0.00077 0.02306 -0.13035 D88 -0.14884 0.00014 -0.02930 0.05252 0.02243 -0.12640 D89 2.89908 0.00971 0.04925 0.03675 0.08498 2.98406 D90 2.27923 0.00114 0.02864 -0.03055 -0.00195 2.27728 D91 -0.89064 0.00036 0.01788 -0.04377 -0.02592 -0.91656 D92 0.09472 0.00086 0.00712 0.00604 0.01324 0.10797 D93 -3.07514 0.00009 -0.00364 -0.00717 -0.01072 -3.08587 D94 -1.91592 -0.00081 0.01169 0.00160 0.01323 -1.90269 D95 1.19740 -0.00159 0.00093 -0.01161 -0.01073 1.18666 D96 3.11563 -0.00082 -0.00065 -0.03906 -0.03953 3.07610 D97 -0.02781 -0.00079 -0.00284 -0.02947 -0.03215 -0.05996 D98 0.00157 -0.00004 0.00996 -0.02641 -0.01648 -0.01490 D99 3.14132 -0.00001 0.00777 -0.01682 -0.00910 3.13222 D100 -3.12182 0.00079 0.00042 0.03794 0.03855 -3.08327 D101 0.00840 0.00089 0.00166 0.03406 0.03588 0.04429 D102 -0.00818 0.00000 -0.01009 0.02462 0.01452 0.00634 D103 3.12205 0.00010 -0.00884 0.02075 0.01185 3.13390 D104 0.00766 0.00003 -0.00356 0.01064 0.00712 0.01478 D105 3.14117 -0.00000 -0.00319 0.00852 0.00533 -3.13669 D106 -3.13209 -0.00000 -0.00137 0.00104 -0.00026 -3.13235 D107 0.00143 -0.00003 -0.00100 -0.00109 -0.00205 -0.00063 D108 -0.01027 0.00002 -0.00289 0.00736 0.00445 -0.00582 D109 3.13113 0.00001 0.00038 -0.00165 -0.00128 3.12985 D110 3.13943 0.00005 -0.00326 0.00950 0.00626 -3.13750 D111 -0.00235 0.00005 0.00001 0.00049 0.00052 -0.00183 D112 0.00371 -0.00006 0.00276 -0.00911 -0.00637 -0.00266 D113 -3.13225 -0.00006 0.00404 -0.01055 -0.00649 -3.13874 D114 -3.13769 -0.00005 -0.00052 -0.00010 -0.00064 -3.13833 D115 0.00954 -0.00005 0.00076 -0.00154 -0.00076 0.00878 D116 0.00559 0.00005 0.00382 -0.00707 -0.00322 0.00237 D117 -3.12469 -0.00005 0.00259 -0.00326 -0.00061 -3.12530 D118 3.14156 0.00004 0.00254 -0.00564 -0.00310 3.13846 D119 0.01128 -0.00006 0.00131 -0.00183 -0.00049 0.01080 D120 1.98809 0.00647 0.04676 0.07014 0.11699 2.10508 D121 -1.23540 0.00624 0.02880 0.09640 0.12530 -1.11011 D122 -1.06325 -0.00357 -0.02850 0.08512 0.05652 -1.00672 D123 1.99644 -0.00379 -0.04646 0.11138 0.06483 2.06127 D124 3.07809 -0.00023 -0.00589 -0.01167 -0.01758 3.06051 D125 -0.06650 -0.00021 -0.00791 0.00084 -0.00708 -0.07357 D126 0.01733 -0.00001 0.01176 -0.03744 -0.02568 -0.00836 D127 -3.12726 0.00001 0.00973 -0.02493 -0.01518 3.14074 D128 -3.06446 0.00037 0.00436 0.01659 0.02095 -3.04351 D129 0.05675 0.00051 0.00576 0.01287 0.01863 0.07538 D130 -0.00503 0.00005 -0.01363 0.04274 0.02912 0.02409 D131 3.11618 0.00019 -0.01223 0.03902 0.02680 -3.14020 D132 -0.01395 -0.00006 -0.00289 0.00882 0.00592 -0.00803 D133 3.13250 -0.00005 -0.00304 0.01007 0.00702 3.13952 D134 3.13065 -0.00008 -0.00085 -0.00376 -0.00461 3.12604 D135 -0.00608 -0.00007 -0.00100 -0.00251 -0.00351 -0.00959 D136 -0.00180 0.00010 -0.00419 0.01470 0.01050 0.00870 D137 -3.14063 0.00010 -0.00044 0.00281 0.00238 -3.13825 D138 3.13491 0.00009 -0.00404 0.01344 0.00939 -3.13888 D139 -0.00391 0.00009 -0.00029 0.00155 0.00127 -0.00265 D140 0.01411 -0.00007 0.00231 -0.00935 -0.00704 0.00707 D141 -3.12813 -0.00005 0.00473 -0.01442 -0.00968 -3.13781 D142 -3.13025 -0.00006 -0.00144 0.00252 0.00108 -3.12916 D143 0.01070 -0.00005 0.00098 -0.00254 -0.00155 0.00914 D144 -0.01067 -0.00001 0.00665 -0.01948 -0.01282 -0.02349 D145 -3.13202 -0.00015 0.00527 -0.01584 -0.01056 3.14061 D146 3.13156 -0.00003 0.00423 -0.01443 -0.01019 3.12137 D147 0.01022 -0.00017 0.00286 -0.01079 -0.00793 0.00229 Item Value Threshold Converged? Maximum Force 0.021374 0.000450 NO RMS Force 0.003140 0.000300 NO Maximum Displacement 0.956236 0.001800 NO RMS Displacement 0.198068 0.001200 NO Predicted change in Energy=-6.043258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419395 2.806478 1.010577 2 6 0 -1.463851 3.914866 0.532070 3 1 0 -1.462241 3.994251 -0.555467 4 1 0 -1.778549 4.876482 0.947893 5 1 0 -0.442637 3.716688 0.869034 6 6 0 -2.372055 2.710663 2.542568 7 1 0 -3.042047 1.927804 2.911917 8 1 0 -1.358776 2.494768 2.896199 9 1 0 -2.686463 3.659657 2.981584 10 6 0 -3.861874 3.097611 0.557219 11 1 0 -4.546341 2.329093 0.927838 12 1 0 -4.184303 4.062070 0.960138 13 1 0 -3.936522 3.135855 -0.529688 14 7 0 -1.974259 1.475722 0.504695 15 6 0 -1.858398 1.085215 -0.775454 16 6 0 -1.362439 -0.372031 -1.051431 17 6 0 -2.342634 -1.499212 -0.693681 18 6 0 -3.699715 -1.234354 -0.484855 19 6 0 -4.610208 -2.272728 -0.282442 20 6 0 -4.179849 -3.597587 -0.288812 21 6 0 -2.830979 -3.873797 -0.515301 22 6 0 -1.925954 -2.834792 -0.719783 23 1 0 -0.885796 -3.072329 -0.908787 24 1 0 -2.480368 -4.900292 -0.534800 25 1 0 -4.885260 -4.404681 -0.122887 26 1 0 -5.656816 -2.039798 -0.117349 27 1 0 -4.064611 -0.214026 -0.478613 28 7 0 0.060011 -0.612981 -0.637621 29 6 0 1.118134 -0.498252 -1.686677 30 6 0 2.232512 0.506222 -1.445272 31 6 0 3.560587 0.102410 -1.596885 32 6 0 4.605669 1.017467 -1.459306 33 6 0 4.332904 2.348806 -1.149807 34 6 0 3.008254 2.759495 -0.985955 35 6 0 1.966965 1.845396 -1.134023 36 1 0 0.942856 2.183698 -1.018506 37 1 0 2.785920 3.794337 -0.747561 38 1 0 5.143837 3.059571 -1.031606 39 1 0 5.631160 0.686261 -1.585146 40 1 0 3.782135 -0.934747 -1.829597 41 1 0 1.560997 -1.479734 -1.854274 42 1 0 0.609847 -0.231502 -2.608378 43 6 0 0.370060 -0.895695 0.660870 44 6 0 1.790626 -1.256715 1.002995 45 6 0 2.491276 -0.471712 1.923987 46 6 0 3.771057 -0.844276 2.326314 47 6 0 4.355621 -2.006799 1.819875 48 6 0 3.658682 -2.790115 0.900909 49 6 0 2.383956 -2.409644 0.481507 50 1 0 1.850486 -3.025189 -0.234244 51 1 0 4.105747 -3.695955 0.506549 52 1 0 5.351444 -2.297127 2.136787 53 1 0 4.310261 -0.230247 3.039515 54 1 0 2.033195 0.423675 2.329310 55 8 0 -0.461714 -0.836725 1.576881 56 1 0 -1.332068 -0.370036 -2.134123 57 8 0 -2.117761 1.798391 -1.752241 58 1 0 -1.643263 0.797416 1.182378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2038202 0.1281760 0.0985730 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2945.1946340814 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.11D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 7.30D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999562 0.000342 -0.004932 -0.029169 Ang= 3.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46122723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2968 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3229 1737. Error on total polarization charges = 0.02337 SCF Done: E(RB3LYP) = -1267.99244430 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332031 -0.001271306 -0.000119424 2 6 0.000055206 -0.000186385 -0.000506403 3 1 -0.000460329 -0.000060592 -0.000673866 4 1 0.000453473 -0.000929799 -0.000442180 5 1 0.000226586 0.000606364 -0.000640581 6 6 -0.000569157 -0.000153964 -0.000206933 7 1 0.000551637 0.000025529 0.001239351 8 1 0.000877563 0.000860704 -0.000421463 9 1 0.000329004 -0.000547228 -0.000230104 10 6 -0.000307360 -0.000816512 -0.000046150 11 1 0.000085702 -0.000218318 0.001088481 12 1 0.000386507 -0.001067197 -0.000281152 13 1 -0.000590834 -0.000396234 0.000249287 14 7 0.001142512 -0.003460182 -0.000190729 15 6 0.003184470 0.003481244 0.002398414 16 6 -0.003235820 -0.003836392 0.002446317 17 6 -0.001516942 0.000804694 0.000328088 18 6 -0.000675268 -0.000804342 -0.000086875 19 6 -0.000201960 -0.001683881 0.000988666 20 6 -0.000021190 0.000099650 0.002160886 21 6 -0.000453704 0.001950242 0.000463161 22 6 0.000266940 0.000693499 0.000085218 23 1 -0.000506817 0.000359626 -0.000157192 24 1 -0.000103488 0.000853031 0.000399112 25 1 0.000131469 0.000054163 0.001000799 26 1 -0.000024202 -0.000767598 0.000548248 27 1 -0.000264228 -0.000708762 0.000151974 28 7 0.000119197 0.003810604 -0.001267632 29 6 -0.002116382 -0.001282672 -0.002047575 30 6 -0.002066688 0.002413493 0.000320829 31 6 0.001686569 0.001230129 0.002936712 32 6 -0.000007198 0.001419009 -0.001392305 33 6 0.000264790 0.000240326 -0.002224193 34 6 0.000231986 -0.001722576 -0.000731193 35 6 0.001580943 -0.001508087 0.000640130 36 1 -0.000199560 -0.000786675 -0.000052284 37 1 0.000264860 -0.000785063 -0.000481249 38 1 0.000509217 0.000141011 -0.000843754 39 1 -0.000052010 0.000840627 -0.000508317 40 1 -0.000583846 0.001248752 0.000793364 41 1 0.000936770 0.000541938 0.000351837 42 1 0.001419561 0.002052139 -0.001263746 43 6 -0.003624319 0.005147518 0.003283742 44 6 0.002721802 -0.002603022 -0.001114986 45 6 -0.001149071 -0.002045303 -0.002687611 46 6 0.001503742 -0.000335785 -0.000825542 47 6 0.001073702 0.001827862 -0.000409653 48 6 -0.000263872 0.001881380 0.000169955 49 6 -0.004577311 -0.001521175 -0.000007058 50 1 -0.001179737 -0.000045016 -0.000013450 51 1 -0.000347847 0.000661079 0.000211823 52 1 0.000197851 0.000728666 -0.000584982 53 1 0.000885879 -0.000132972 -0.000371599 54 1 0.000558063 -0.000834259 -0.000467702 55 8 0.006038162 0.001205507 0.002105413 56 1 0.003339392 -0.002129372 0.002179622 57 8 -0.004324939 -0.002405461 -0.003624965 58 1 -0.001931507 -0.000132656 -0.001618579 ------------------------------------------------------------------- Cartesian Forces: Max 0.006038162 RMS 0.001543543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019724766 RMS 0.002593566 Search for a local minimum. Step number 4 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.63D-03 DEPred=-6.04D-03 R= 2.69D-01 Trust test= 2.69D-01 RLast= 4.18D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00345 0.00354 0.00404 0.00585 Eigenvalues --- 0.00659 0.00846 0.00875 0.00955 0.01044 Eigenvalues --- 0.01247 0.01371 0.01536 0.01600 0.01604 Eigenvalues --- 0.01837 0.02109 0.02232 0.02247 0.02267 Eigenvalues --- 0.02268 0.02272 0.02275 0.02277 0.02280 Eigenvalues --- 0.02291 0.02293 0.02294 0.02295 0.02295 Eigenvalues --- 0.02300 0.02300 0.02301 0.02303 0.02305 Eigenvalues --- 0.02306 0.02306 0.02306 0.02309 0.02313 Eigenvalues --- 0.02492 0.02577 0.03012 0.04626 0.05009 Eigenvalues --- 0.05232 0.05468 0.05495 0.05498 0.05583 Eigenvalues --- 0.05686 0.05688 0.05704 0.05975 0.06531 Eigenvalues --- 0.06609 0.07294 0.10758 0.13681 0.14932 Eigenvalues --- 0.15321 0.15767 0.15975 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.20448 0.20918 0.21912 0.21998 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.22020 Eigenvalues --- 0.22182 0.23366 0.23462 0.23472 0.24567 Eigenvalues --- 0.24791 0.24960 0.24977 0.24994 0.24999 Eigenvalues --- 0.25053 0.27464 0.29057 0.29287 0.29643 Eigenvalues --- 0.30210 0.31446 0.32340 0.32967 0.34055 Eigenvalues --- 0.34171 0.34554 0.34986 0.35044 0.35070 Eigenvalues --- 0.35083 0.35134 0.35183 0.35186 0.35200 Eigenvalues --- 0.35218 0.35861 0.35871 0.35932 0.35942 Eigenvalues --- 0.35963 0.35971 0.35978 0.35989 0.36005 Eigenvalues --- 0.36009 0.36012 0.36023 0.36033 0.36043 Eigenvalues --- 0.36075 0.36335 0.37098 0.37635 0.43450 Eigenvalues --- 0.43540 0.43564 0.43579 0.43601 0.43621 Eigenvalues --- 0.44698 0.47593 0.47684 0.47763 0.47934 Eigenvalues --- 0.47943 0.48015 0.48311 0.48359 0.48394 Eigenvalues --- 0.48506 0.48570 0.48592 0.54410 0.57626 Eigenvalues --- 0.64076 0.91237 0.95001 RFO step: Lambda=-3.83210819D-03 EMin= 2.32168223D-03 Quartic linear search produced a step of -0.42310. Iteration 1 RMS(Cart)= 0.16510501 RMS(Int)= 0.00370245 Iteration 2 RMS(Cart)= 0.01208461 RMS(Int)= 0.00016840 Iteration 3 RMS(Cart)= 0.00005101 RMS(Int)= 0.00016782 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90954 -0.00226 -0.00006 -0.00602 -0.00608 2.90346 R2 2.90208 -0.00125 -0.00122 -0.00314 -0.00435 2.89773 R3 2.90983 -0.00258 -0.00014 -0.00665 -0.00679 2.90304 R4 2.81878 -0.00444 -0.00402 -0.01091 -0.01493 2.80385 R5 2.06062 -0.00062 -0.00076 -0.00094 -0.00169 2.05893 R6 2.06720 -0.00112 -0.00127 -0.00216 -0.00342 2.06378 R7 2.06638 -0.00086 -0.00097 -0.00145 -0.00242 2.06396 R8 2.06852 -0.00130 -0.00114 -0.00245 -0.00359 2.06493 R9 2.06871 -0.00125 -0.00114 -0.00239 -0.00354 2.06517 R10 2.06333 -0.00068 -0.00095 -0.00129 -0.00225 2.06109 R11 2.06705 -0.00107 -0.00097 -0.00202 -0.00299 2.06406 R12 2.06706 -0.00116 -0.00128 -0.00218 -0.00346 2.06359 R13 2.06006 -0.00055 -0.00087 -0.00068 -0.00155 2.05851 R14 2.53864 -0.00274 0.00042 -0.00654 -0.00612 2.53252 R15 1.91685 0.00190 0.00054 0.00229 0.00282 1.91967 R16 2.95530 -0.00738 -0.00065 -0.01326 -0.01391 2.94138 R17 2.33746 -0.00596 -0.00405 -0.00405 -0.00810 2.32936 R18 2.90262 -0.00583 -0.00048 -0.01586 -0.01633 2.88629 R19 2.83626 -0.01377 -0.00662 -0.01792 -0.02454 2.81172 R20 2.04680 0.00386 0.00314 0.00494 0.00807 2.05487 R21 2.64253 -0.00326 -0.00058 -0.00578 -0.00636 2.63617 R22 2.64432 -0.00290 -0.00102 -0.00500 -0.00603 2.63829 R23 2.63763 -0.00287 -0.00164 -0.00482 -0.00646 2.63118 R24 2.04777 -0.00057 -0.00108 -0.00054 -0.00163 2.04614 R25 2.63242 -0.00247 -0.00158 -0.00336 -0.00494 2.62748 R26 2.05007 -0.00094 -0.00066 -0.00190 -0.00256 2.04751 R27 2.63685 -0.00262 -0.00184 -0.00388 -0.00572 2.63113 R28 2.04975 -0.00099 -0.00068 -0.00198 -0.00266 2.04710 R29 2.63237 -0.00275 -0.00148 -0.00430 -0.00579 2.62658 R30 2.05016 -0.00095 -0.00067 -0.00187 -0.00255 2.04761 R31 2.04761 -0.00040 -0.00074 -0.00045 -0.00119 2.04642 R32 2.82406 -0.00395 -0.00303 -0.01615 -0.01918 2.80488 R33 2.57872 -0.00268 0.00256 -0.01273 -0.01017 2.56855 R34 2.87156 -0.00206 0.00155 -0.01013 -0.00857 2.86299 R35 2.05930 -0.00044 0.00085 0.00091 0.00177 2.06107 R36 2.05194 0.00220 0.00160 0.00277 0.00437 2.05630 R37 2.63875 -0.00205 -0.00119 -0.00340 -0.00459 2.63415 R38 2.64614 -0.00356 -0.00142 -0.00526 -0.00668 2.63946 R39 2.63781 -0.00329 -0.00212 -0.00445 -0.00656 2.63125 R40 2.05184 -0.00158 -0.00107 -0.00201 -0.00308 2.04876 R41 2.63388 -0.00263 -0.00151 -0.00379 -0.00530 2.62858 R42 2.05030 -0.00098 -0.00077 -0.00194 -0.00271 2.04759 R43 2.63900 -0.00305 -0.00200 -0.00416 -0.00616 2.63284 R44 2.04996 -0.00096 -0.00067 -0.00201 -0.00267 2.04729 R45 2.63329 -0.00296 -0.00142 -0.00465 -0.00606 2.62723 R46 2.05030 -0.00096 -0.00068 -0.00195 -0.00263 2.04766 R47 2.04980 -0.00067 -0.00156 -0.00044 -0.00201 2.04779 R48 2.84427 -0.00062 0.00054 -0.00646 -0.00592 2.83835 R49 2.34082 -0.00432 -0.00280 -0.00324 -0.00605 2.33477 R50 2.64249 -0.00283 -0.00108 -0.00435 -0.00541 2.63708 R51 2.64105 -0.00200 -0.00101 -0.00360 -0.00459 2.63645 R52 2.63107 -0.00263 -0.00162 -0.00368 -0.00530 2.62577 R53 2.04915 -0.00106 -0.00084 -0.00167 -0.00251 2.04663 R54 2.63863 -0.00304 -0.00193 -0.00431 -0.00625 2.63237 R55 2.04966 -0.00094 -0.00077 -0.00183 -0.00260 2.04706 R56 2.63466 -0.00289 -0.00138 -0.00428 -0.00568 2.62899 R57 2.04962 -0.00091 -0.00066 -0.00187 -0.00253 2.04709 R58 2.63587 -0.00314 -0.00175 -0.00439 -0.00614 2.62973 R59 2.04923 -0.00077 -0.00057 -0.00163 -0.00220 2.04703 R60 2.04910 -0.00093 -0.00046 -0.00157 -0.00203 2.04707 A1 1.91327 0.00006 0.00166 0.00083 0.00249 1.91575 A2 1.93240 0.00017 -0.00193 0.00096 -0.00097 1.93143 A3 1.93012 -0.00023 -0.00133 -0.00166 -0.00299 1.92713 A4 1.91175 0.00024 0.00184 0.00070 0.00253 1.91428 A5 1.84779 0.00039 0.00177 0.00159 0.00336 1.85115 A6 1.92664 -0.00062 -0.00180 -0.00236 -0.00416 1.92248 A7 1.94259 -0.00070 -0.00331 -0.00203 -0.00534 1.93725 A8 1.91362 0.00005 0.00180 -0.00057 0.00123 1.91485 A9 1.93196 -0.00024 -0.00093 -0.00069 -0.00162 1.93034 A10 1.89183 0.00032 0.00020 0.00162 0.00181 1.89364 A11 1.89563 0.00045 0.00077 0.00153 0.00230 1.89794 A12 1.88688 0.00015 0.00161 0.00027 0.00188 1.88876 A13 1.94160 -0.00046 -0.00204 -0.00105 -0.00308 1.93852 A14 1.94238 -0.00044 -0.00198 -0.00100 -0.00297 1.93941 A15 1.91559 0.00016 0.00156 -0.00020 0.00136 1.91695 A16 1.89284 0.00037 -0.00069 0.00153 0.00084 1.89367 A17 1.88566 0.00021 0.00146 0.00046 0.00192 1.88758 A18 1.88395 0.00020 0.00186 0.00035 0.00221 1.88615 A19 1.93221 -0.00025 -0.00091 -0.00074 -0.00165 1.93056 A20 1.91175 -0.00001 0.00195 -0.00054 0.00141 1.91316 A21 1.94371 -0.00067 -0.00330 -0.00211 -0.00541 1.93830 A22 1.88623 0.00023 0.00155 0.00060 0.00216 1.88839 A23 1.89613 0.00042 0.00009 0.00172 0.00181 1.89794 A24 1.89246 0.00032 0.00076 0.00120 0.00195 1.89441 A25 2.22465 -0.00225 0.00014 -0.01088 -0.01075 2.21391 A26 2.05712 -0.00001 -0.00324 0.00341 0.00016 2.05729 A27 1.99777 0.00227 0.00337 0.00791 0.01128 2.00904 A28 2.05599 -0.01039 -0.01059 -0.01140 -0.02191 2.03409 A29 2.17344 0.00489 0.00345 0.00612 0.00966 2.18310 A30 2.05375 0.00550 0.00689 0.00526 0.01223 2.06598 A31 2.02676 -0.00162 -0.00826 -0.00320 -0.01111 2.01565 A32 1.98395 -0.00218 -0.01733 0.01076 -0.00647 1.97748 A33 1.75542 0.00332 0.02148 -0.00184 0.01942 1.77484 A34 2.00730 0.00010 -0.00389 -0.01002 -0.01342 1.99388 A35 1.82561 0.00111 0.00592 0.01036 0.01631 1.84192 A36 1.82278 0.00054 0.01056 -0.00495 0.00542 1.82820 A37 2.11191 -0.00086 0.00102 -0.00379 -0.00273 2.10919 A38 2.10139 -0.00079 0.00068 -0.00247 -0.00176 2.09963 A39 2.06298 0.00170 -0.00055 0.00604 0.00552 2.06849 A40 2.11042 -0.00090 0.00015 -0.00344 -0.00330 2.10712 A41 2.10133 0.00001 -0.00158 0.00020 -0.00137 2.09996 A42 2.07144 0.00089 0.00143 0.00324 0.00467 2.07611 A43 2.10058 -0.00014 -0.00012 -0.00027 -0.00039 2.10019 A44 2.08479 0.00005 0.00072 -0.00036 0.00035 2.08515 A45 2.09781 0.00009 -0.00059 0.00063 0.00004 2.09785 A46 2.08019 0.00048 0.00035 0.00174 0.00208 2.08228 A47 2.10141 -0.00020 -0.00013 -0.00069 -0.00081 2.10059 A48 2.10158 -0.00029 -0.00022 -0.00104 -0.00127 2.10031 A49 2.09929 -0.00006 -0.00009 -0.00035 -0.00044 2.09885 A50 2.09742 0.00004 -0.00044 0.00050 0.00006 2.09748 A51 2.08647 0.00001 0.00053 -0.00015 0.00038 2.08686 A52 2.11263 -0.00108 0.00020 -0.00364 -0.00345 2.10918 A53 2.09248 0.00043 -0.00056 0.00131 0.00075 2.09323 A54 2.07805 0.00065 0.00037 0.00235 0.00272 2.08076 A55 2.05463 -0.00494 -0.01109 0.01312 0.00224 2.05687 A56 2.10708 -0.01481 -0.01074 -0.00204 -0.01258 2.09450 A57 2.12117 0.01972 0.02061 -0.01042 0.01042 2.13158 A58 2.04708 -0.00205 0.00951 -0.03576 -0.02643 2.02065 A59 1.90346 0.00232 -0.00073 0.02307 0.02255 1.92601 A60 1.85802 -0.00206 -0.00437 -0.00621 -0.01103 1.84698 A61 1.89839 0.00227 0.00001 0.02185 0.02205 1.92043 A62 1.89204 -0.00020 -0.00890 0.00336 -0.00604 1.88600 A63 1.85558 -0.00028 0.00398 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A82 2.07194 0.01371 0.01366 -0.01392 -0.00152 2.07043 A83 2.14270 -0.01257 -0.00946 0.00269 -0.00801 2.13469 A84 2.06814 -0.00107 -0.00556 0.01461 0.00777 2.07591 A85 2.08055 -0.00174 0.00068 -0.00511 -0.00471 2.07584 A86 2.11034 0.00253 0.00001 0.00297 0.00268 2.11302 A87 2.08995 -0.00090 -0.00092 -0.00043 -0.00158 2.08837 A88 2.09516 0.00046 0.00073 0.00015 0.00090 2.09606 A89 2.09217 -0.00055 -0.00128 -0.00085 -0.00213 2.09003 A90 2.09583 0.00009 0.00055 0.00072 0.00126 2.09709 A91 2.09763 -0.00003 -0.00029 -0.00001 -0.00032 2.09731 A92 2.08918 0.00008 0.00032 0.00002 0.00035 2.08953 A93 2.09636 -0.00005 -0.00003 -0.00002 -0.00004 2.09632 A94 2.09158 0.00003 0.00010 0.00015 0.00021 2.09179 A95 2.09586 -0.00003 0.00014 -0.00021 -0.00007 2.09579 A96 2.09573 0.00000 -0.00024 0.00009 -0.00014 2.09559 A97 2.09644 -0.00010 0.00008 -0.00023 -0.00017 2.09627 A98 2.09779 -0.00003 -0.00033 0.00001 -0.00032 2.09747 A99 2.08894 0.00014 0.00026 0.00023 0.00050 2.08944 A100 2.09533 0.00055 0.00034 0.00060 0.00097 2.09630 A101 2.10103 -0.00020 -0.00088 -0.00038 -0.00127 2.09976 A102 2.08661 -0.00035 0.00056 -0.00023 0.00032 2.08693 D1 3.12334 -0.00006 0.00008 -0.00128 -0.00121 3.12213 D2 -1.06685 -0.00007 -0.00061 -0.00093 -0.00154 -1.06839 D3 1.01332 -0.00001 0.00194 -0.00138 0.00055 1.01387 D4 -1.04874 0.00039 0.00221 0.00074 0.00296 -1.04579 D5 1.04424 0.00038 0.00152 0.00110 0.00263 1.04687 D6 3.12442 0.00044 0.00407 0.00064 0.00472 3.12914 D7 1.09244 -0.00044 -0.00229 -0.00274 -0.00503 1.08740 D8 -3.09776 -0.00045 -0.00298 -0.00239 -0.00536 -3.10312 D9 -1.01759 -0.00038 -0.00043 -0.00284 -0.00327 -1.02086 D10 -3.14001 0.00024 -0.00084 0.00104 0.00020 -3.13981 D11 -1.02709 0.00009 -0.00446 0.00158 -0.00288 -1.02997 D12 1.05722 0.00017 -0.00238 0.00126 -0.00113 1.05610 D13 1.01964 -0.00017 -0.00069 -0.00112 -0.00181 1.01783 D14 3.13256 -0.00031 -0.00431 -0.00057 -0.00489 3.12767 D15 -1.06632 -0.00024 -0.00224 -0.00090 -0.00313 -1.06945 D16 -1.05773 0.00022 -0.00053 0.00041 -0.00011 -1.05784 D17 1.05519 0.00008 -0.00415 0.00096 -0.00319 1.05200 D18 3.13950 0.00015 -0.00207 0.00063 -0.00144 3.13806 D19 -3.10595 -0.00042 -0.00093 -0.00246 -0.00339 -3.10934 D20 -1.02760 -0.00030 0.00165 -0.00251 -0.00086 -1.02846 D21 1.06567 -0.00033 0.00178 -0.00271 -0.00093 1.06473 D22 -0.99395 -0.00008 0.00110 -0.00036 0.00075 -0.99320 D23 1.08440 0.00005 0.00368 -0.00041 0.00328 1.08768 D24 -3.10552 0.00001 0.00381 -0.00061 0.00320 -3.10232 D25 1.03404 0.00018 0.00328 0.00062 0.00390 1.03794 D26 3.11239 0.00030 0.00587 0.00057 0.00643 3.11882 D27 -1.07753 0.00027 0.00599 0.00036 0.00636 -1.07117 D28 -1.07376 -0.00001 -0.00134 -0.00131 -0.00265 -1.07641 D29 1.97065 0.00034 0.00258 0.00511 0.00769 1.97833 D30 3.13828 -0.00018 -0.00364 -0.00234 -0.00598 3.13230 D31 -0.10050 0.00016 0.00028 0.00407 0.00435 -0.09615 D32 1.07078 -0.00037 -0.00590 -0.00285 -0.00874 1.06203 D33 -2.16800 -0.00002 -0.00198 0.00357 0.00159 -2.16641 D34 3.13825 -0.00042 -0.00927 0.01066 0.00138 3.13963 D35 -0.00421 -0.00059 0.00675 -0.01151 -0.00474 -0.00895 D36 0.09104 -0.00066 -0.01280 0.00460 -0.00822 0.08282 D37 -3.05142 -0.00083 0.00322 -0.01757 -0.01434 -3.06575 D38 1.22523 -0.00200 -0.04203 -0.03163 -0.07384 1.15139 D39 -1.16262 0.00229 -0.00869 -0.02451 -0.03295 -1.19557 D40 -3.10040 0.00068 -0.02544 -0.02177 -0.04731 3.13547 D41 -1.91556 -0.00185 -0.05698 -0.01101 -0.06815 -1.98371 D42 1.97977 0.00245 -0.02363 -0.00389 -0.02726 1.95252 D43 0.04199 0.00083 -0.04039 -0.00115 -0.04162 0.00037 D44 0.29003 0.00260 0.02768 -0.00114 0.02647 0.31651 D45 -2.97981 0.00319 0.03960 -0.00274 0.03674 -2.94306 D46 2.66787 -0.00274 -0.01255 0.00059 -0.01182 2.65605 D47 -0.60197 -0.00216 -0.00063 -0.00102 -0.00155 -0.60351 D48 -1.62665 -0.00135 0.00203 -0.00384 -0.00182 -1.62847 D49 1.38670 -0.00076 0.01395 -0.00544 0.00845 1.39515 D50 -1.68218 -0.00413 -0.02582 -0.03223 -0.05778 -1.73997 D51 1.43323 -0.00457 -0.04944 -0.00426 -0.05419 1.37904 D52 2.20449 0.00086 0.00925 -0.02809 -0.01840 2.18608 D53 -0.96328 0.00043 -0.01437 -0.00013 -0.01481 -0.97809 D54 0.21417 -0.00086 -0.00264 -0.03259 -0.03481 0.17936 D55 -2.95359 -0.00130 -0.02626 -0.00463 -0.03122 -2.98481 D56 3.03707 0.00016 0.01418 -0.00514 0.00904 3.04612 D57 -0.10317 0.00008 0.01630 -0.00714 0.00918 -0.09399 D58 0.02098 -0.00024 0.00245 -0.00298 -0.00054 0.02044 D59 -3.11927 -0.00031 0.00458 -0.00498 -0.00041 -3.11967 D60 -3.04035 -0.00018 -0.01470 0.00500 -0.00972 -3.05006 D61 0.09319 0.00003 -0.01207 0.00680 -0.00529 0.08790 D62 -0.02347 0.00020 -0.00303 0.00275 -0.00026 -0.02373 D63 3.11008 0.00042 -0.00040 0.00455 0.00416 3.11424 D64 -0.00305 0.00006 -0.00049 0.00057 0.00009 -0.00297 D65 3.13584 0.00006 0.00014 0.00034 0.00049 3.13633 D66 3.13721 0.00014 -0.00259 0.00253 -0.00005 3.13717 D67 -0.00708 0.00014 -0.00196 0.00231 0.00035 -0.00672 D68 -0.01283 0.00018 -0.00098 0.00221 0.00124 -0.01160 D69 3.13214 0.00007 0.00015 0.00081 0.00096 3.13310 D70 3.13147 0.00018 -0.00161 0.00244 0.00083 3.13231 D71 -0.00674 0.00007 -0.00048 0.00104 0.00056 -0.00618 D72 0.01039 -0.00022 0.00041 -0.00245 -0.00204 0.00834 D73 -3.12955 -0.00020 0.00060 -0.00223 -0.00164 -3.13118 D74 -3.13459 -0.00010 -0.00072 -0.00104 -0.00176 -3.13635 D75 0.00867 -0.00009 -0.00054 -0.00082 -0.00136 0.00731 D76 0.00802 0.00001 0.00164 -0.00011 0.00152 0.00954 D77 -3.12559 -0.00020 -0.00097 -0.00189 -0.00287 -3.12846 D78 -3.13522 -0.00001 0.00146 -0.00033 0.00112 -3.13411 D79 0.01435 -0.00022 -0.00115 -0.00211 -0.00327 0.01109 D80 2.13313 -0.00436 -0.00577 -0.08379 -0.08915 2.04397 D81 -1.98330 -0.00086 0.00105 -0.06168 -0.06041 -2.04372 D82 0.01214 -0.00113 0.00309 -0.05958 -0.05643 -0.04430 D83 -0.98207 -0.00337 0.01971 -0.11212 -0.09246 -1.07453 D84 1.18468 0.00014 0.02654 -0.09002 -0.06372 1.12097 D85 -3.10306 -0.00013 0.02858 -0.08792 -0.05974 3.12039 D86 3.04237 -0.00507 0.01671 -0.12374 -0.10694 2.93543 D87 -0.13035 -0.00213 -0.00976 0.00584 -0.00441 -0.13477 D88 -0.12640 -0.00592 -0.00949 -0.09434 -0.10333 -0.22974 D89 2.98406 -0.00298 -0.03596 0.03524 -0.00081 2.98325 D90 2.27728 0.00362 0.00083 0.06972 0.07038 2.34766 D91 -0.91656 0.00292 0.01097 0.03889 0.04971 -0.86684 D92 0.10797 0.00009 -0.00560 0.04694 0.04136 0.14933 D93 -3.08587 -0.00061 0.00454 0.01611 0.02069 -3.06517 D94 -1.90269 -0.00067 -0.00560 0.03951 0.03402 -1.86867 D95 1.18666 -0.00137 0.00454 0.00868 0.01335 1.20001 D96 3.07610 -0.00020 0.01672 -0.01876 -0.00221 3.07389 D97 -0.05996 -0.00047 0.01360 -0.02162 -0.00816 -0.06812 D98 -0.01490 0.00058 0.00697 0.01136 0.01836 0.00345 D99 3.13222 0.00031 0.00385 0.00850 0.01241 -3.13856 D100 -3.08327 0.00004 -0.01631 0.01836 0.00190 -3.08137 D101 0.04429 0.00043 -0.01518 0.02336 0.00806 0.05234 D102 0.00634 -0.00057 -0.00614 -0.01229 -0.01844 -0.01209 D103 3.13390 -0.00017 -0.00502 -0.00729 -0.01228 3.12162 D104 0.01478 -0.00026 -0.00301 -0.00419 -0.00722 0.00756 D105 -3.13669 -0.00022 -0.00225 -0.00395 -0.00620 3.14030 D106 -3.13235 0.00001 0.00011 -0.00132 -0.00126 -3.13361 D107 -0.00063 0.00005 0.00087 -0.00108 -0.00024 -0.00087 D108 -0.00582 -0.00008 -0.00188 -0.00229 -0.00415 -0.00997 D109 3.12985 0.00012 0.00054 0.00136 0.00192 3.13177 D110 -3.13750 -0.00012 -0.00265 -0.00252 -0.00517 3.14052 D111 -0.00183 0.00008 -0.00022 0.00113 0.00090 -0.00093 D112 -0.00266 0.00008 0.00270 0.00133 0.00404 0.00138 D113 -3.13874 0.00011 0.00275 0.00312 0.00585 -3.13289 D114 -3.13833 -0.00012 0.00027 -0.00232 -0.00203 -3.14036 D115 0.00878 -0.00009 0.00032 -0.00053 -0.00022 0.00855 D116 0.00237 0.00025 0.00136 0.00607 0.00739 0.00976 D117 -3.12530 -0.00014 0.00026 0.00112 0.00131 -3.12399 D118 3.13846 0.00022 0.00131 0.00428 0.00559 -3.13913 D119 0.01080 -0.00017 0.00021 -0.00066 -0.00049 0.01031 D120 2.10508 0.00131 -0.04950 0.08228 0.03304 2.13813 D121 -1.11011 -0.00050 -0.05301 0.04195 -0.01079 -1.12090 D122 -1.00672 -0.00128 -0.02392 -0.04151 -0.06569 -1.07242 D123 2.06127 -0.00309 -0.02743 -0.08183 -0.10953 1.95175 D124 3.06051 -0.00037 0.00744 -0.02042 -0.01289 3.04763 D125 -0.07357 -0.00082 0.00299 -0.02408 -0.02101 -0.09458 D126 -0.00836 0.00127 0.01087 0.01928 0.03013 0.02178 D127 3.14074 0.00082 0.00642 0.01562 0.02201 -3.12044 D128 -3.04351 0.00071 -0.00886 0.02285 0.01407 -3.02945 D129 0.07538 0.00063 -0.00788 0.02284 0.01502 0.09040 D130 0.02409 -0.00115 -0.01232 -0.01789 -0.03021 -0.00612 D131 -3.14020 -0.00122 -0.01134 -0.01790 -0.02925 3.11373 D132 -0.00803 -0.00059 -0.00250 -0.00900 -0.01149 -0.01952 D133 3.13952 -0.00050 -0.00297 -0.00696 -0.00993 3.12959 D134 3.12604 -0.00014 0.00195 -0.00533 -0.00335 3.12269 D135 -0.00959 -0.00005 0.00149 -0.00329 -0.00179 -0.01138 D136 0.00870 -0.00021 -0.00444 -0.00274 -0.00719 0.00151 D137 -3.13825 0.00024 -0.00101 0.00377 0.00276 -3.13549 D138 -3.13888 -0.00029 -0.00397 -0.00478 -0.00875 3.13555 D139 -0.00265 0.00015 -0.00054 0.00173 0.00120 -0.00145 D140 0.00707 0.00032 0.00298 0.00413 0.00710 0.01417 D141 -3.13781 0.00046 0.00409 0.00710 0.01120 -3.12660 D142 -3.12916 -0.00012 -0.00046 -0.00238 -0.00285 -3.13201 D143 0.00914 0.00001 0.00066 0.00059 0.00126 0.01040 D144 -0.02349 0.00035 0.00542 0.00621 0.01165 -0.01184 D145 3.14061 0.00042 0.00447 0.00622 0.01072 -3.13185 D146 3.12137 0.00021 0.00431 0.00325 0.00757 3.12894 D147 0.00229 0.00028 0.00336 0.00327 0.00664 0.00893 Item Value Threshold Converged? Maximum Force 0.019725 0.000450 NO RMS Force 0.002594 0.000300 NO Maximum Displacement 0.945861 0.001800 NO RMS Displacement 0.169053 0.001200 NO Predicted change in Energy=-3.253193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458063 2.630412 1.180132 2 6 0 -1.490192 3.782484 0.869309 3 1 0 -1.430505 3.963555 -0.203417 4 1 0 -1.836981 4.696467 1.356202 5 1 0 -0.489448 3.555084 1.243073 6 6 0 -2.499363 2.381648 2.692666 7 1 0 -3.181248 1.563734 2.937766 8 1 0 -1.507352 2.133384 3.078129 9 1 0 -2.846872 3.279078 3.205930 10 6 0 -3.870219 2.956404 0.670693 11 1 0 -4.564648 2.151300 0.920879 12 1 0 -4.227539 3.873954 1.142817 13 1 0 -3.873555 3.098556 -0.409306 14 7 0 -1.973179 1.368054 0.569548 15 6 0 -1.790789 1.124808 -0.735664 16 6 0 -1.266917 -0.291570 -1.112712 17 6 0 -2.222303 -1.445951 -0.816967 18 6 0 -3.581868 -1.213633 -0.608071 19 6 0 -4.469145 -2.275126 -0.451114 20 6 0 -4.011115 -3.586850 -0.504118 21 6 0 -2.658460 -3.827797 -0.729645 22 6 0 -1.775281 -2.766563 -0.889874 23 1 0 -0.728831 -2.973295 -1.076722 24 1 0 -2.287875 -4.844592 -0.783265 25 1 0 -4.699823 -4.412862 -0.374214 26 1 0 -5.520230 -2.071186 -0.285005 27 1 0 -3.963378 -0.201135 -0.566962 28 7 0 0.136304 -0.534153 -0.681465 29 6 0 1.208564 -0.391431 -1.697817 30 6 0 2.225386 0.700225 -1.433855 31 6 0 3.583974 0.432025 -1.593101 32 6 0 4.530708 1.440608 -1.434278 33 6 0 4.127250 2.730314 -1.104550 34 6 0 2.771035 3.007484 -0.946515 35 6 0 1.827316 2.000710 -1.115778 36 1 0 0.774483 2.232735 -1.006258 37 1 0 2.447304 4.011175 -0.697635 38 1 0 4.862799 3.514524 -0.971551 39 1 0 5.582924 1.214818 -1.560445 40 1 0 3.906605 -0.572437 -1.842823 41 1 0 1.715373 -1.344971 -1.850999 42 1 0 0.702160 -0.161746 -2.633161 43 6 0 0.404772 -0.848613 0.613339 44 6 0 1.777593 -1.347783 0.962870 45 6 0 2.523300 -0.658409 1.919976 46 6 0 3.747834 -1.160384 2.343352 47 6 0 4.225232 -2.364903 1.831833 48 6 0 3.473798 -3.065027 0.893421 49 6 0 2.255825 -2.555440 0.453650 50 1 0 1.673511 -3.112224 -0.270477 51 1 0 3.833469 -4.009080 0.502515 52 1 0 5.177452 -2.757782 2.167105 53 1 0 4.326854 -0.614567 3.078377 54 1 0 2.144197 0.269213 2.330776 55 8 0 -0.459377 -0.808544 1.495453 56 1 0 -1.215930 -0.226228 -2.196941 57 8 0 -2.011918 1.928461 -1.643771 58 1 0 -1.677639 0.622039 1.192496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1970276 0.1327065 0.1006853 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2955.9976928810 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.10D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.61D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999362 -0.034389 0.004652 -0.008448 Ang= -4.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46476288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3622. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3072 1588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 5.05D-15 for 2512 2488. Error on total polarization charges = 0.02344 SCF Done: E(RB3LYP) = -1267.99525469 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221826 0.000004871 0.000086181 2 6 0.000076928 -0.000036680 -0.000045548 3 1 -0.000086369 0.000046390 0.000008915 4 1 -0.000010994 0.000045879 0.000173437 5 1 -0.000004409 0.000022629 0.000009591 6 6 -0.000257843 0.000080192 0.000072867 7 1 0.000036566 -0.000040894 0.000035872 8 1 0.000051144 0.000084914 0.000037350 9 1 -0.000117365 0.000098200 -0.000075577 10 6 -0.000004682 0.000060565 0.000101898 11 1 0.000031678 0.000007840 0.000007684 12 1 -0.000000298 0.000171658 -0.000135690 13 1 -0.000158997 0.000108576 -0.000009132 14 7 0.000389410 0.000551534 0.000841620 15 6 -0.000827513 -0.000301361 -0.001353775 16 6 0.000254733 -0.000890692 0.002587807 17 6 -0.000264446 0.000583820 0.000333169 18 6 -0.000143386 0.000271909 -0.000226501 19 6 -0.000018377 -0.000012352 -0.000290900 20 6 -0.000006181 0.000005970 0.000045926 21 6 -0.000158794 -0.000047411 -0.000327752 22 6 0.000135231 -0.000181598 0.000223424 23 1 -0.000019843 0.000231725 -0.000224908 24 1 -0.000015386 -0.000003513 -0.000083062 25 1 0.000116254 -0.000019969 -0.000031606 26 1 -0.000022977 -0.000012867 -0.000104338 27 1 -0.000232233 -0.000293497 -0.000140738 28 7 0.000907564 0.002305988 -0.000583403 29 6 0.000565899 0.000997350 -0.000362210 30 6 0.000788418 0.000197889 0.000240477 31 6 0.000330314 0.000020927 0.000529902 32 6 -0.000331226 -0.000176620 0.000068933 33 6 0.000034392 -0.000068552 0.000053787 34 6 -0.000159850 -0.000038702 0.000105883 35 6 -0.000110576 0.000002274 -0.000307690 36 1 -0.000201798 -0.000245053 0.000349196 37 1 -0.000027325 0.000014515 0.000026358 38 1 0.000097485 0.000039820 0.000081043 39 1 -0.000069995 -0.000014431 0.000054817 40 1 -0.000157540 -0.000050996 -0.000078479 41 1 -0.001014603 0.000897081 0.000546445 42 1 0.001015377 -0.000132162 -0.000933564 43 6 0.002673040 -0.004399303 -0.004429865 44 6 -0.002366899 0.001101870 0.000528925 45 6 -0.000494188 -0.000733271 -0.000411597 46 6 -0.000330558 -0.000059030 0.000346387 47 6 -0.000156060 0.000180769 0.000268840 48 6 0.000355901 0.000089370 0.000025549 49 6 -0.000173188 -0.000152370 0.000073582 50 1 -0.000160363 -0.000181101 0.000061150 51 1 0.000016755 0.000018754 -0.000051943 52 1 -0.000083198 -0.000014546 -0.000062717 53 1 0.000021244 -0.000086397 0.000100678 54 1 0.000034266 0.000008938 0.000009939 55 8 -0.001057455 0.001169195 0.001418079 56 1 0.000699507 -0.000934089 0.001026049 57 8 0.000650675 0.000712638 -0.000023343 58 1 -0.000259691 -0.001006592 -0.000187423 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429865 RMS 0.000720798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004656552 RMS 0.000549862 Search for a local minimum. Step number 5 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.81D-03 DEPred=-3.25D-03 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.0454D-01 1.0567D+00 Trust test= 8.64D-01 RLast= 3.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00345 0.00354 0.00404 0.00587 Eigenvalues --- 0.00658 0.00873 0.00881 0.00922 0.01186 Eigenvalues --- 0.01250 0.01411 0.01538 0.01601 0.01659 Eigenvalues --- 0.01843 0.02187 0.02247 0.02258 0.02267 Eigenvalues --- 0.02269 0.02274 0.02277 0.02279 0.02288 Eigenvalues --- 0.02293 0.02293 0.02294 0.02295 0.02300 Eigenvalues --- 0.02300 0.02301 0.02301 0.02304 0.02305 Eigenvalues --- 0.02306 0.02306 0.02309 0.02310 0.02313 Eigenvalues --- 0.02551 0.03018 0.03306 0.04620 0.05236 Eigenvalues --- 0.05369 0.05517 0.05534 0.05536 0.05683 Eigenvalues --- 0.05689 0.05702 0.05944 0.06207 0.06518 Eigenvalues --- 0.06633 0.07429 0.10504 0.13519 0.14951 Eigenvalues --- 0.15310 0.15723 0.15984 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16021 0.19874 0.20160 0.21936 0.21994 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.22075 Eigenvalues --- 0.22150 0.23392 0.23432 0.23516 0.24499 Eigenvalues --- 0.24805 0.24844 0.24947 0.24970 0.24997 Eigenvalues --- 0.25740 0.27590 0.29258 0.29338 0.29681 Eigenvalues --- 0.31081 0.31635 0.32937 0.33118 0.34085 Eigenvalues --- 0.34284 0.34849 0.35001 0.35049 0.35074 Eigenvalues --- 0.35124 0.35166 0.35186 0.35199 0.35209 Eigenvalues --- 0.35265 0.35772 0.35871 0.35928 0.35948 Eigenvalues --- 0.35963 0.35970 0.35978 0.35987 0.36005 Eigenvalues --- 0.36009 0.36012 0.36024 0.36031 0.36053 Eigenvalues --- 0.36071 0.36347 0.37005 0.37902 0.43440 Eigenvalues --- 0.43536 0.43543 0.43573 0.43596 0.43609 Eigenvalues --- 0.44717 0.47402 0.47684 0.47773 0.47829 Eigenvalues --- 0.47935 0.47980 0.48312 0.48360 0.48394 Eigenvalues --- 0.48502 0.48570 0.48593 0.55310 0.56401 Eigenvalues --- 0.61990 0.91308 0.94992 RFO step: Lambda=-1.18455888D-03 EMin= 2.36474880D-03 Quartic linear search produced a step of -0.10192. Iteration 1 RMS(Cart)= 0.14493451 RMS(Int)= 0.00444468 Iteration 2 RMS(Cart)= 0.01027922 RMS(Int)= 0.00003472 Iteration 3 RMS(Cart)= 0.00004991 RMS(Int)= 0.00003082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90346 0.00015 0.00062 -0.00139 -0.00077 2.90268 R2 2.89773 0.00026 0.00044 -0.00045 -0.00001 2.89772 R3 2.90304 0.00022 0.00069 -0.00141 -0.00072 2.90232 R4 2.80385 0.00074 0.00152 -0.00217 -0.00065 2.80321 R5 2.05893 -0.00008 0.00017 -0.00056 -0.00039 2.05854 R6 2.06378 0.00010 0.00035 -0.00058 -0.00023 2.06354 R7 2.06396 -0.00001 0.00025 -0.00059 -0.00034 2.06362 R8 2.06493 -0.00004 0.00037 -0.00096 -0.00059 2.06434 R9 2.06517 -0.00007 0.00036 -0.00104 -0.00068 2.06449 R10 2.06109 0.00011 0.00023 -0.00025 -0.00002 2.06107 R11 2.06406 -0.00001 0.00030 -0.00075 -0.00045 2.06361 R12 2.06359 0.00011 0.00035 -0.00056 -0.00021 2.06339 R13 2.05851 -0.00016 0.00016 -0.00066 -0.00050 2.05801 R14 2.53252 0.00007 0.00062 -0.00190 -0.00127 2.53125 R15 1.91967 0.00092 -0.00029 0.00237 0.00208 1.92176 R16 2.94138 0.00045 0.00142 -0.00163 -0.00022 2.94117 R17 2.32936 0.00084 0.00083 -0.00094 -0.00012 2.32925 R18 2.88629 0.00081 0.00166 -0.00270 -0.00103 2.88526 R19 2.81172 -0.00167 0.00250 -0.00909 -0.00659 2.80513 R20 2.05487 0.00097 -0.00082 0.00415 0.00333 2.05820 R21 2.63617 0.00052 0.00065 -0.00088 -0.00023 2.63594 R22 2.63829 0.00030 0.00061 -0.00109 -0.00047 2.63782 R23 2.63118 0.00040 0.00066 -0.00099 -0.00033 2.63085 R24 2.04614 -0.00032 0.00017 -0.00099 -0.00082 2.04532 R25 2.62748 -0.00011 0.00050 -0.00137 -0.00087 2.62661 R26 2.04751 0.00005 0.00026 -0.00054 -0.00028 2.04723 R27 2.63113 -0.00013 0.00058 -0.00162 -0.00104 2.63009 R28 2.04710 0.00004 0.00027 -0.00060 -0.00033 2.04677 R29 2.62658 0.00040 0.00059 -0.00081 -0.00022 2.62636 R30 2.04761 0.00004 0.00026 -0.00057 -0.00031 2.04730 R31 2.04642 -0.00032 0.00012 -0.00089 -0.00077 2.04564 R32 2.80488 -0.00003 0.00195 -0.00508 -0.00313 2.80175 R33 2.56855 0.00269 0.00104 0.00100 0.00204 2.57059 R34 2.86299 0.00098 0.00087 -0.00031 0.00057 2.86356 R35 2.06107 -0.00112 -0.00018 -0.00209 -0.00227 2.05880 R36 2.05630 0.00092 -0.00044 0.00313 0.00268 2.05898 R37 2.63415 0.00059 0.00047 -0.00021 0.00025 2.63441 R38 2.63946 0.00007 0.00068 -0.00163 -0.00094 2.63852 R39 2.63125 0.00017 0.00067 -0.00133 -0.00066 2.63059 R40 2.04876 0.00004 0.00031 -0.00068 -0.00037 2.04840 R41 2.62858 -0.00012 0.00054 -0.00150 -0.00096 2.62762 R42 2.04759 0.00004 0.00028 -0.00058 -0.00031 2.04729 R43 2.63284 0.00002 0.00063 -0.00147 -0.00085 2.63200 R44 2.04729 0.00005 0.00027 -0.00057 -0.00029 2.04699 R45 2.62723 0.00031 0.00062 -0.00107 -0.00045 2.62678 R46 2.04766 0.00003 0.00027 -0.00060 -0.00034 2.04733 R47 2.04779 -0.00040 0.00020 -0.00119 -0.00099 2.04681 R48 2.83835 0.00138 0.00060 0.00135 0.00195 2.84031 R49 2.33477 0.00048 0.00062 -0.00090 -0.00028 2.33449 R50 2.63708 0.00062 0.00055 -0.00043 0.00012 2.63719 R51 2.63645 0.00014 0.00047 -0.00095 -0.00048 2.63597 R52 2.62577 0.00017 0.00054 -0.00105 -0.00051 2.62527 R53 2.04663 -0.00000 0.00026 -0.00064 -0.00038 2.04625 R54 2.63237 -0.00025 0.00064 -0.00190 -0.00126 2.63111 R55 2.04706 0.00004 0.00027 -0.00056 -0.00030 2.04676 R56 2.62899 0.00029 0.00058 -0.00099 -0.00041 2.62858 R57 2.04709 0.00003 0.00026 -0.00058 -0.00032 2.04677 R58 2.62973 -0.00001 0.00063 -0.00154 -0.00091 2.62882 R59 2.04703 0.00001 0.00022 -0.00054 -0.00031 2.04671 R60 2.04707 -0.00015 0.00021 -0.00084 -0.00064 2.04643 A1 1.91575 -0.00001 -0.00025 0.00015 -0.00010 1.91565 A2 1.93143 0.00003 0.00010 -0.00004 0.00006 1.93149 A3 1.92713 -0.00003 0.00030 -0.00075 -0.00045 1.92668 A4 1.91428 -0.00011 -0.00026 -0.00020 -0.00046 1.91382 A5 1.85115 0.00003 -0.00034 0.00104 0.00070 1.85185 A6 1.92248 0.00010 0.00042 -0.00016 0.00027 1.92275 A7 1.93725 0.00002 0.00054 -0.00111 -0.00056 1.93668 A8 1.91485 0.00021 -0.00013 0.00120 0.00108 1.91593 A9 1.93034 -0.00002 0.00017 -0.00050 -0.00033 1.93001 A10 1.89364 -0.00011 -0.00018 0.00007 -0.00012 1.89352 A11 1.89794 -0.00001 -0.00023 0.00043 0.00020 1.89814 A12 1.88876 -0.00009 -0.00019 -0.00007 -0.00026 1.88850 A13 1.93852 -0.00007 0.00031 -0.00103 -0.00072 1.93780 A14 1.93941 -0.00007 0.00030 -0.00095 -0.00065 1.93876 A15 1.91695 0.00017 -0.00014 0.00107 0.00093 1.91788 A16 1.89367 0.00005 -0.00009 0.00040 0.00031 1.89399 A17 1.88758 -0.00005 -0.00020 0.00018 -0.00001 1.88757 A18 1.88615 -0.00003 -0.00023 0.00038 0.00016 1.88631 A19 1.93056 -0.00003 0.00017 -0.00063 -0.00046 1.93010 A20 1.91316 0.00021 -0.00014 0.00127 0.00112 1.91428 A21 1.93830 0.00008 0.00055 -0.00080 -0.00024 1.93806 A22 1.88839 -0.00012 -0.00022 -0.00024 -0.00046 1.88793 A23 1.89794 -0.00003 -0.00018 0.00035 0.00017 1.89811 A24 1.89441 -0.00012 -0.00020 0.00006 -0.00013 1.89428 A25 2.21391 0.00041 0.00110 -0.00234 -0.00125 2.21266 A26 2.05729 0.00024 -0.00002 0.00207 0.00205 2.05934 A27 2.00904 -0.00066 -0.00115 -0.00010 -0.00125 2.00779 A28 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-0.00224 0.00380 0.00155 -3.11888 D128 -3.02945 -0.00015 -0.00143 -0.00164 -0.00308 -3.03253 D129 0.09040 -0.00008 -0.00153 0.00097 -0.00056 0.08984 D130 -0.00612 -0.00012 0.00308 -0.00892 -0.00584 -0.01196 D131 3.11373 -0.00005 0.00298 -0.00631 -0.00333 3.11040 D132 -0.01952 -0.00007 0.00117 -0.00529 -0.00412 -0.02365 D133 3.12959 -0.00010 0.00101 -0.00547 -0.00446 3.12513 D134 3.12269 0.00006 0.00034 0.00087 0.00121 3.12390 D135 -0.01138 0.00004 0.00018 0.00070 0.00088 -0.01050 D136 0.00151 0.00000 0.00073 -0.00043 0.00030 0.00181 D137 -3.13549 0.00005 -0.00028 0.00292 0.00264 -3.13285 D138 3.13555 0.00003 0.00089 -0.00025 0.00064 3.13619 D139 -0.00145 0.00008 -0.00012 0.00310 0.00298 0.00153 D140 0.01417 0.00000 -0.00072 0.00143 0.00070 0.01487 D141 -3.12660 0.00004 -0.00114 0.00298 0.00184 -3.12477 D142 -3.13201 -0.00004 0.00029 -0.00193 -0.00164 -3.13365 D143 0.01040 -0.00001 -0.00013 -0.00038 -0.00050 0.00990 D144 -0.01184 0.00006 -0.00119 0.00328 0.00209 -0.00975 D145 -3.13185 -0.00001 -0.00109 0.00067 -0.00042 -3.13227 D146 3.12894 0.00002 -0.00077 0.00173 0.00096 3.12990 D147 0.00893 -0.00004 -0.00068 -0.00087 -0.00155 0.00738 Item Value Threshold Converged? Maximum Force 0.004657 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.815368 0.001800 NO RMS Displacement 0.150728 0.001200 NO Predicted change in Energy=-7.125575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171253 2.747664 1.194785 2 6 0 -1.281275 3.887689 0.677404 3 1 0 -1.395031 4.013260 -0.398669 4 1 0 -1.558443 4.823823 1.166536 5 1 0 -0.231133 3.685322 0.898211 6 6 0 -1.969776 2.577461 2.705341 7 1 0 -2.586823 1.764063 3.093896 8 1 0 -0.924714 2.363091 2.940727 9 1 0 -2.251942 3.495063 3.222981 10 6 0 -3.650317 3.038425 0.900443 11 1 0 -4.283679 2.238217 1.289054 12 1 0 -3.945086 3.971596 1.384738 13 1 0 -3.824471 3.134063 -0.170331 14 7 0 -1.770928 1.459088 0.578535 15 6 0 -1.785009 1.155417 -0.725994 16 6 0 -1.312421 -0.276249 -1.112480 17 6 0 -2.299367 -1.395805 -0.790477 18 6 0 -3.638637 -1.115386 -0.519545 19 6 0 -4.558167 -2.144603 -0.336912 20 6 0 -4.153147 -3.471371 -0.424028 21 6 0 -2.821100 -3.760192 -0.705629 22 6 0 -1.905770 -2.731162 -0.892294 23 1 0 -0.876442 -2.974960 -1.122233 24 1 0 -2.492073 -4.789455 -0.783645 25 1 0 -4.866867 -4.272435 -0.275669 26 1 0 -5.592588 -1.903914 -0.123181 27 1 0 -3.977871 -0.090187 -0.446502 28 7 0 0.083477 -0.571408 -0.702814 29 6 0 1.145001 -0.416663 -1.726236 30 6 0 2.167498 0.668211 -1.454623 31 6 0 3.523274 0.402469 -1.640856 32 6 0 4.474550 1.404376 -1.470405 33 6 0 4.078555 2.686293 -1.105307 34 6 0 2.725933 2.961031 -0.918752 35 6 0 1.777682 1.960513 -1.097563 36 1 0 0.728186 2.191278 -0.961676 37 1 0 2.408227 3.958430 -0.639446 38 1 0 4.817138 3.466315 -0.965919 39 1 0 5.524302 1.179699 -1.616168 40 1 0 3.840464 -0.596878 -1.915947 41 1 0 1.648984 -1.367971 -1.893431 42 1 0 0.627422 -0.177882 -2.654811 43 6 0 0.349651 -0.951763 0.575815 44 6 0 1.720799 -1.460747 0.922186 45 6 0 2.447288 -0.814044 1.922950 46 6 0 3.670670 -1.324036 2.339135 47 6 0 4.164506 -2.499152 1.778962 48 6 0 3.430992 -3.160710 0.799609 49 6 0 2.215144 -2.641153 0.367210 50 1 0 1.648331 -3.169150 -0.389539 51 1 0 3.802700 -4.083498 0.371424 52 1 0 5.114542 -2.900696 2.109586 53 1 0 4.235808 -0.808019 3.105588 54 1 0 2.055437 0.090921 2.370179 55 8 0 -0.506826 -0.907666 1.464980 56 1 0 -1.272783 -0.212151 -2.199023 57 8 0 -2.150639 1.914455 -1.625682 58 1 0 -1.371554 0.744915 1.182396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1942943 0.1361200 0.1016495 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2962.3449546690 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.08D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.74D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999791 -0.000949 -0.012155 0.016392 Ang= -2.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44977152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2710. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3591 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2710. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3002 2601. Error on total polarization charges = 0.02349 SCF Done: E(RB3LYP) = -1267.99537067 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231798 0.000357301 0.000537138 2 6 0.000016823 0.000216272 0.000071484 3 1 0.000039756 0.000054523 0.000137848 4 1 -0.000050182 0.000081892 0.000125438 5 1 -0.000225051 0.000244935 0.000048111 6 6 -0.000088016 0.000063668 -0.000010574 7 1 -0.000049222 -0.000038592 -0.000137360 8 1 -0.000131701 -0.000130512 0.000116256 9 1 -0.000043414 0.000085964 0.000019029 10 6 0.000076224 -0.000070872 -0.000088226 11 1 0.000031350 -0.000026622 -0.000149190 12 1 -0.000057706 0.000130745 0.000042935 13 1 0.000040326 0.000125653 -0.000046199 14 7 -0.000684090 -0.001039189 0.001672653 15 6 0.001080317 0.000153351 -0.002391124 16 6 0.000177660 -0.000806760 0.003382041 17 6 0.000804411 0.002000839 -0.000386981 18 6 -0.000475266 -0.000119862 0.000172485 19 6 -0.000183765 0.000273085 -0.000274086 20 6 -0.000055654 0.000081482 -0.000308675 21 6 -0.000043285 -0.000244075 -0.000024790 22 6 0.000712577 -0.000177210 0.000093974 23 1 0.000065143 -0.000080593 -0.000071806 24 1 -0.000025099 -0.000138361 -0.000069563 25 1 0.000094712 -0.000003100 -0.000166719 26 1 -0.000026438 0.000112261 -0.000129226 27 1 0.000006439 0.000183122 0.000134821 28 7 -0.000440102 -0.000509515 -0.001432863 29 6 0.000390391 0.000576373 -0.000023417 30 6 0.000908281 0.000172506 0.000161829 31 6 -0.000083281 -0.000225262 -0.000058208 32 6 -0.000074443 -0.000278734 0.000166136 33 6 -0.000153752 0.000045536 0.000287348 34 6 -0.000086664 0.000263750 0.000132827 35 6 -0.000017608 -0.000105117 -0.000167537 36 1 -0.000188605 -0.000400290 0.000493567 37 1 -0.000025442 0.000122319 0.000113281 38 1 -0.000006223 0.000042248 0.000157772 39 1 -0.000027052 -0.000115708 0.000084520 40 1 0.000063561 -0.000175454 -0.000089121 41 1 -0.000642008 0.000337239 0.000332949 42 1 0.000241857 -0.000716058 -0.000265984 43 6 0.000469910 -0.002763225 0.002264247 44 6 0.000103951 -0.000103010 -0.001592951 45 6 -0.000117338 0.000419615 0.000270403 46 6 -0.000196484 0.000127660 0.000243242 47 6 -0.000160638 -0.000245310 0.000070323 48 6 0.000261154 -0.000346111 -0.000140962 49 6 0.000194987 -0.000344179 0.000414881 50 1 0.000010796 -0.000166821 -0.000072391 51 1 0.000026981 -0.000113990 -0.000061718 52 1 -0.000053674 -0.000137705 0.000045023 53 1 -0.000087273 0.000043670 0.000068473 54 1 -0.000100129 0.000146090 -0.000033848 55 8 -0.001108211 0.001873260 0.000551686 56 1 -0.000080952 -0.000460909 -0.000246027 57 8 0.000574279 0.000580867 -0.000795519 58 1 -0.000371316 0.001166922 -0.003177652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003382041 RMS 0.000640458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005579713 RMS 0.000752857 Search for a local minimum. Step number 6 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.16D-04 DEPred=-7.13D-04 R= 1.63D-01 Trust test= 1.63D-01 RLast= 4.18D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 0 0 Eigenvalues --- 0.00343 0.00351 0.00399 0.00415 0.00505 Eigenvalues --- 0.00666 0.00791 0.00874 0.00885 0.01247 Eigenvalues --- 0.01342 0.01380 0.01596 0.01654 0.01784 Eigenvalues --- 0.01898 0.02183 0.02246 0.02257 0.02265 Eigenvalues --- 0.02269 0.02274 0.02277 0.02279 0.02281 Eigenvalues --- 0.02292 0.02293 0.02294 0.02295 0.02296 Eigenvalues --- 0.02300 0.02300 0.02301 0.02302 0.02305 Eigenvalues --- 0.02306 0.02306 0.02306 0.02309 0.02313 Eigenvalues --- 0.02678 0.03283 0.03804 0.04622 0.05228 Eigenvalues --- 0.05340 0.05523 0.05537 0.05543 0.05681 Eigenvalues --- 0.05686 0.05697 0.05932 0.06031 0.06521 Eigenvalues --- 0.06649 0.07478 0.10498 0.13479 0.14979 Eigenvalues --- 0.15307 0.15694 0.15963 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16026 0.19428 0.20587 0.21899 0.21995 Eigenvalues --- 0.21999 0.22000 0.22000 0.22004 0.22116 Eigenvalues --- 0.22245 0.23387 0.23476 0.23477 0.24397 Eigenvalues --- 0.24762 0.24870 0.24956 0.24998 0.25348 Eigenvalues --- 0.25832 0.27591 0.29247 0.29323 0.29692 Eigenvalues --- 0.30779 0.31416 0.32351 0.33071 0.33895 Eigenvalues --- 0.34139 0.34402 0.34964 0.35037 0.35058 Eigenvalues --- 0.35076 0.35154 0.35181 0.35187 0.35200 Eigenvalues --- 0.35220 0.35828 0.35876 0.35933 0.35950 Eigenvalues --- 0.35963 0.35971 0.35978 0.35988 0.36005 Eigenvalues --- 0.36009 0.36012 0.36023 0.36032 0.36049 Eigenvalues --- 0.36063 0.36515 0.37131 0.38524 0.43434 Eigenvalues --- 0.43536 0.43543 0.43570 0.43587 0.43602 Eigenvalues --- 0.44488 0.47516 0.47684 0.47710 0.47913 Eigenvalues --- 0.47978 0.48059 0.48312 0.48360 0.48423 Eigenvalues --- 0.48557 0.48575 0.48639 0.54328 0.56595 Eigenvalues --- 0.60513 0.91449 0.94991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.36751618D-03. DidBck=F Rises=F RFO-DIIS coefs: 0.82063 0.17937 Iteration 1 RMS(Cart)= 0.10491288 RMS(Int)= 0.00181065 Iteration 2 RMS(Cart)= 0.00371169 RMS(Int)= 0.00003822 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00003814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90268 0.00040 0.00014 -0.00123 -0.00109 2.90160 R2 2.89772 0.00032 0.00000 -0.00022 -0.00021 2.89751 R3 2.90232 0.00028 0.00013 -0.00151 -0.00138 2.90094 R4 2.80321 0.00143 0.00012 -0.00118 -0.00107 2.80214 R5 2.05854 0.00006 0.00007 -0.00058 -0.00051 2.05803 R6 2.06354 0.00013 0.00004 -0.00060 -0.00056 2.06299 R7 2.06362 -0.00008 0.00006 -0.00084 -0.00078 2.06283 R8 2.06434 0.00015 0.00011 -0.00099 -0.00088 2.06346 R9 2.06449 0.00021 0.00012 -0.00098 -0.00086 2.06363 R10 2.06107 0.00010 0.00000 -0.00023 -0.00023 2.06084 R11 2.06361 0.00014 0.00008 -0.00075 -0.00067 2.06294 R12 2.06339 0.00015 0.00004 -0.00055 -0.00051 2.06287 R13 2.05801 0.00004 0.00009 -0.00069 -0.00060 2.05741 R14 2.53125 0.00202 0.00023 -0.00074 -0.00051 2.53074 R15 1.92176 0.00034 -0.00037 0.00300 0.00263 1.92439 R16 2.94117 0.00032 0.00004 -0.00178 -0.00174 2.93943 R17 2.32925 0.00050 0.00002 -0.00100 -0.00098 2.32827 R18 2.88526 0.00082 0.00019 -0.00268 -0.00249 2.88276 R19 2.80513 0.00326 0.00118 -0.00634 -0.00515 2.79998 R20 2.05820 -0.00010 -0.00060 0.00462 0.00402 2.06222 R21 2.63594 0.00029 0.00004 -0.00104 -0.00100 2.63494 R22 2.63782 0.00049 0.00008 -0.00099 -0.00090 2.63691 R23 2.63085 0.00051 0.00006 -0.00088 -0.00082 2.63003 R24 2.04532 0.00022 0.00015 -0.00078 -0.00063 2.04468 R25 2.62661 0.00029 0.00016 -0.00137 -0.00122 2.62539 R26 2.04723 0.00017 0.00005 -0.00049 -0.00044 2.04679 R27 2.63009 0.00048 0.00019 -0.00147 -0.00129 2.62880 R28 2.04677 0.00017 0.00006 -0.00055 -0.00049 2.04627 R29 2.62636 0.00044 0.00004 -0.00070 -0.00067 2.62570 R30 2.04730 0.00015 0.00006 -0.00053 -0.00048 2.04683 R31 2.04564 0.00003 0.00014 -0.00091 -0.00077 2.04487 R32 2.80175 0.00130 0.00056 -0.00457 -0.00401 2.79774 R33 2.57059 0.00066 -0.00037 0.00112 0.00076 2.57135 R34 2.86356 0.00104 -0.00010 0.00065 0.00055 2.86411 R35 2.05880 -0.00047 0.00041 -0.00273 -0.00232 2.05647 R36 2.05898 -0.00005 -0.00048 0.00341 0.00293 2.06192 R37 2.63441 0.00064 -0.00005 0.00015 0.00011 2.63452 R38 2.63852 0.00020 0.00017 -0.00190 -0.00173 2.63679 R39 2.63059 0.00045 0.00012 -0.00128 -0.00116 2.62943 R40 2.04840 0.00020 0.00007 -0.00063 -0.00056 2.04783 R41 2.62762 0.00028 0.00017 -0.00155 -0.00138 2.62624 R42 2.04729 0.00014 0.00006 -0.00057 -0.00051 2.04677 R43 2.63200 0.00026 0.00015 -0.00159 -0.00144 2.63056 R44 2.04699 0.00016 0.00005 -0.00053 -0.00048 2.04651 R45 2.62678 0.00056 0.00008 -0.00090 -0.00082 2.62596 R46 2.04733 0.00016 0.00006 -0.00057 -0.00051 2.04682 R47 2.04681 -0.00062 0.00018 -0.00211 -0.00194 2.04487 R48 2.84031 0.00035 -0.00035 0.00146 0.00111 2.84141 R49 2.33449 0.00136 0.00005 -0.00046 -0.00041 2.33408 R50 2.63719 0.00052 -0.00002 -0.00028 -0.00030 2.63689 R51 2.63597 0.00077 0.00009 -0.00047 -0.00038 2.63559 R52 2.62527 0.00035 0.00009 -0.00104 -0.00095 2.62432 R53 2.04625 0.00016 0.00007 -0.00060 -0.00053 2.04572 R54 2.63111 0.00050 0.00023 -0.00178 -0.00155 2.62956 R55 2.04676 0.00011 0.00005 -0.00058 -0.00053 2.04623 R56 2.62858 0.00045 0.00007 -0.00091 -0.00083 2.62775 R57 2.04677 0.00015 0.00006 -0.00054 -0.00048 2.04629 R58 2.62882 0.00038 0.00016 -0.00155 -0.00138 2.62744 R59 2.04671 0.00013 0.00006 -0.00051 -0.00045 2.04626 R60 2.04643 0.00007 0.00011 -0.00090 -0.00079 2.04565 A1 1.91565 -0.00025 0.00002 -0.00018 -0.00016 1.91549 A2 1.93149 -0.00010 -0.00001 -0.00043 -0.00044 1.93104 A3 1.92668 0.00062 0.00008 0.00212 0.00220 1.92888 A4 1.91382 0.00017 0.00008 -0.00050 -0.00042 1.91340 A5 1.85185 -0.00012 -0.00013 0.00095 0.00082 1.85267 A6 1.92275 -0.00032 -0.00005 -0.00191 -0.00196 1.92079 A7 1.93668 0.00021 0.00010 -0.00058 -0.00048 1.93621 A8 1.91593 0.00002 -0.00019 0.00110 0.00090 1.91683 A9 1.93001 0.00004 0.00006 -0.00048 -0.00042 1.92958 A10 1.89352 -0.00011 0.00002 -0.00011 -0.00009 1.89344 A11 1.89814 -0.00001 -0.00004 0.00105 0.00101 1.89915 A12 1.88850 -0.00017 0.00005 -0.00098 -0.00094 1.88756 A13 1.93780 0.00002 0.00013 -0.00120 -0.00107 1.93673 A14 1.93876 0.00007 0.00012 -0.00094 -0.00083 1.93793 A15 1.91788 -0.00001 -0.00017 0.00113 0.00097 1.91885 A16 1.89399 -0.00004 -0.00006 0.00035 0.00029 1.89428 A17 1.88757 -0.00001 0.00000 0.00028 0.00029 1.88785 A18 1.88631 -0.00003 -0.00003 0.00044 0.00041 1.88672 A19 1.93010 -0.00000 0.00008 -0.00076 -0.00068 1.92942 A20 1.91428 -0.00003 -0.00020 0.00131 0.00110 1.91539 A21 1.93806 0.00018 0.00004 -0.00066 -0.00062 1.93744 A22 1.88793 0.00001 0.00008 -0.00003 0.00006 1.88799 A23 1.89811 -0.00008 -0.00003 0.00020 0.00017 1.89828 A24 1.89428 -0.00008 0.00002 -0.00004 -0.00002 1.89426 A25 2.21266 0.00043 0.00022 -0.00180 -0.00177 2.21089 A26 2.05934 -0.00063 -0.00037 0.00150 0.00094 2.06028 A27 2.00779 0.00030 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3.05952 D125 -0.09551 0.00023 0.00017 0.00132 0.00149 -0.09402 D126 0.02864 -0.00007 -0.00123 0.01061 0.00938 0.03802 D127 -3.11888 -0.00006 -0.00028 0.00364 0.00336 -3.11553 D128 -3.03253 -0.00007 0.00055 -0.00587 -0.00532 -3.03784 D129 0.08984 -0.00012 0.00010 -0.00374 -0.00364 0.08620 D130 -0.01196 0.00008 0.00105 -0.00889 -0.00784 -0.01980 D131 3.11040 0.00003 0.00060 -0.00676 -0.00616 3.10424 D132 -0.02365 0.00001 0.00074 -0.00615 -0.00542 -0.02906 D133 3.12513 0.00001 0.00080 -0.00604 -0.00525 3.11988 D134 3.12390 0.00001 -0.00022 0.00085 0.00064 3.12454 D135 -0.01050 0.00001 -0.00016 0.00096 0.00080 -0.00970 D136 0.00181 0.00003 -0.00005 -0.00012 -0.00017 0.00164 D137 -3.13285 0.00000 -0.00047 0.00346 0.00299 -3.12986 D138 3.13619 0.00003 -0.00011 -0.00022 -0.00034 3.13585 D139 0.00153 0.00001 -0.00053 0.00336 0.00282 0.00435 D140 0.01487 -0.00002 -0.00013 0.00179 0.00167 0.01654 D141 -3.12477 -0.00001 -0.00033 0.00328 0.00295 -3.12181 D142 -3.13365 0.00001 0.00029 -0.00178 -0.00149 -3.13514 D143 0.00990 0.00001 0.00009 -0.00030 -0.00021 0.00969 D144 -0.00975 -0.00004 -0.00038 0.00275 0.00238 -0.00736 D145 -3.13227 0.00001 0.00008 0.00062 0.00070 -3.13157 D146 3.12990 -0.00005 -0.00017 0.00128 0.00111 3.13100 D147 0.00738 -0.00000 0.00028 -0.00086 -0.00058 0.00680 Item Value Threshold Converged? Maximum Force 0.005580 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.508674 0.001800 NO RMS Displacement 0.105799 0.001200 NO Predicted change in Energy=-7.287990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402782 2.599749 1.228338 2 6 0 -1.513295 3.798028 0.866985 3 1 0 -1.518878 3.976883 -0.207277 4 1 0 -1.879238 4.695586 1.369233 5 1 0 -0.485149 3.623223 1.189411 6 6 0 -2.349287 2.352164 2.740566 7 1 0 -2.964091 1.493426 3.017881 8 1 0 -1.325177 2.167217 3.071495 9 1 0 -2.725185 3.225893 3.274044 10 6 0 -3.854338 2.854206 0.798452 11 1 0 -4.488250 2.007860 1.069709 12 1 0 -4.238129 3.742669 1.303408 13 1 0 -3.921111 3.011301 -0.276816 14 7 0 -1.892757 1.362576 0.589546 15 6 0 -1.780013 1.128720 -0.724260 16 6 0 -1.239190 -0.270645 -1.135113 17 6 0 -2.202091 -1.419416 -0.851790 18 6 0 -3.537814 -1.174602 -0.535374 19 6 0 -4.436028 -2.226308 -0.380147 20 6 0 -4.012395 -3.539720 -0.540259 21 6 0 -2.682997 -3.792736 -0.862521 22 6 0 -1.788810 -2.741279 -1.022093 23 1 0 -0.761043 -2.956978 -1.283066 24 1 0 -2.339816 -4.811568 -0.994396 25 1 0 -4.709836 -4.358632 -0.415731 26 1 0 -5.468340 -2.014114 -0.130264 27 1 0 -3.889056 -0.159984 -0.401572 28 7 0 0.151913 -0.541931 -0.703115 29 6 0 1.218335 -0.372292 -1.715960 30 6 0 2.201927 0.751245 -1.456504 31 6 0 3.567066 0.527518 -1.629508 32 6 0 4.484984 1.559729 -1.461994 33 6 0 4.045765 2.832386 -1.117286 34 6 0 2.684389 3.065729 -0.944206 35 6 0 1.769830 2.034013 -1.117771 36 1 0 0.714160 2.232892 -0.987595 37 1 0 2.333331 4.055401 -0.678724 38 1 0 4.757580 3.637467 -0.983186 39 1 0 5.542339 1.366345 -1.595118 40 1 0 3.918256 -0.464933 -1.886494 41 1 0 1.758354 -1.307611 -1.849449 42 1 0 0.702558 -0.180303 -2.658115 43 6 0 0.406378 -0.931618 0.575513 44 6 0 1.776857 -1.421854 0.952745 45 6 0 2.467407 -0.763938 1.971263 46 6 0 3.692175 -1.246909 2.413137 47 6 0 4.221173 -2.411307 1.864847 48 6 0 3.521443 -3.088724 0.872327 49 6 0 2.305449 -2.594554 0.413732 50 1 0 1.766166 -3.136416 -0.352679 51 1 0 3.919358 -4.005221 0.454919 52 1 0 5.170978 -2.794130 2.216817 53 1 0 4.230644 -0.718663 3.189992 54 1 0 2.047902 0.133130 2.408529 55 8 0 -0.457217 -0.870428 1.456440 56 1 0 -1.171980 -0.182599 -2.220758 57 8 0 -2.121328 1.909490 -1.614143 58 1 0 -1.546907 0.619338 1.193704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1944433 0.1335761 0.1014540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2956.6148772558 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.08D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.35D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999770 -0.007641 0.009221 -0.017800 Ang= -2.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45864300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3249 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 2681 2675. Error on total polarization charges = 0.02335 SCF Done: E(RB3LYP) = -1267.99556778 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257569 0.000740421 -0.000139373 2 6 0.000135100 -0.000283990 -0.000037555 3 1 0.000281548 0.000071997 0.000271221 4 1 -0.000083197 0.000335326 0.000057531 5 1 -0.000052076 -0.000277827 0.000269972 6 6 0.000108317 -0.000024925 0.000189177 7 1 -0.000207288 -0.000022238 -0.000463441 8 1 -0.000309251 -0.000343020 0.000149242 9 1 -0.000027591 0.000152742 0.000050705 10 6 0.000155499 0.000586260 0.000041288 11 1 -0.000058296 0.000169584 -0.000430169 12 1 -0.000221952 0.000317332 0.000014488 13 1 0.000101596 0.000133990 -0.000147724 14 7 -0.001510342 -0.000735186 0.002915345 15 6 0.000440465 0.000605855 -0.005208593 16 6 0.000891052 -0.000003867 0.002532930 17 6 0.000657880 0.002045586 -0.000793610 18 6 0.000055490 0.000156031 -0.000635105 19 6 -0.000005975 0.000534701 -0.000383402 20 6 -0.000189949 0.000106357 -0.000747561 21 6 0.000134056 -0.000796542 -0.000036999 22 6 0.000476881 -0.000303483 0.000053953 23 1 0.000077093 -0.000401597 0.000248150 24 1 0.000035923 -0.000311896 -0.000129810 25 1 0.000001125 -0.000028274 -0.000369835 26 1 -0.000007686 0.000276554 -0.000195727 27 1 0.000310965 -0.000089839 -0.000525829 28 7 -0.000029588 -0.002238844 -0.001037152 29 6 0.000697384 -0.000490798 0.000090211 30 6 0.001028551 0.000053752 -0.000123143 31 6 -0.000436307 -0.000594481 -0.000658325 32 6 0.000219062 -0.000547379 0.000325627 33 6 -0.000226382 0.000173825 0.000727279 34 6 -0.000085658 0.000704864 0.000349618 35 6 -0.000535745 0.000157323 -0.000186763 36 1 0.000026005 0.000502199 -0.000036962 37 1 -0.000063134 0.000321559 0.000116492 38 1 -0.000149108 0.000022369 0.000314943 39 1 0.000007751 -0.000293700 0.000160537 40 1 0.000288365 -0.000379089 -0.000138979 41 1 -0.000286919 -0.000548484 0.000266149 42 1 -0.000755903 -0.001272219 0.000570034 43 6 -0.001498266 0.001745176 0.005774525 44 6 0.001129297 -0.000415709 -0.002526293 45 6 0.000212879 0.001304017 0.001125742 46 6 -0.000328378 0.000209845 0.000158190 47 6 -0.000316774 -0.000754780 -0.000029256 48 6 0.000107284 -0.000759812 -0.000298990 49 6 0.001065192 -0.000053070 0.000509673 50 1 0.000445565 -0.000015395 -0.000212938 51 1 0.000084836 -0.000256292 -0.000101186 52 1 -0.000051827 -0.000307804 0.000192373 53 1 -0.000274461 0.000133529 0.000093417 54 1 -0.000192337 0.000310322 0.000001199 55 8 -0.001416774 -0.000192077 -0.003154954 56 1 -0.001508475 0.000770086 -0.001157973 57 8 0.001213339 0.000178687 0.002280719 58 1 0.000698708 -0.000077673 0.000056916 ------------------------------------------------------------------- Cartesian Forces: Max 0.005774525 RMS 0.000924333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004329863 RMS 0.000789982 Search for a local minimum. Step number 7 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.97D-04 DEPred=-7.29D-04 R= 2.70D-01 Trust test= 2.70D-01 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 0 0 0 Eigenvalues --- 0.00286 0.00346 0.00357 0.00405 0.00575 Eigenvalues --- 0.00659 0.00778 0.00877 0.00895 0.01275 Eigenvalues --- 0.01366 0.01586 0.01649 0.01715 0.01887 Eigenvalues --- 0.02080 0.02207 0.02248 0.02260 0.02268 Eigenvalues --- 0.02271 0.02274 0.02277 0.02279 0.02291 Eigenvalues --- 0.02293 0.02294 0.02295 0.02295 0.02300 Eigenvalues --- 0.02300 0.02301 0.02302 0.02305 0.02305 Eigenvalues --- 0.02306 0.02306 0.02309 0.02313 0.02364 Eigenvalues --- 0.02735 0.03463 0.03960 0.04640 0.05224 Eigenvalues --- 0.05345 0.05530 0.05543 0.05544 0.05679 Eigenvalues --- 0.05683 0.05693 0.05975 0.06462 0.06556 Eigenvalues --- 0.06706 0.07513 0.10539 0.13466 0.15017 Eigenvalues --- 0.15304 0.15777 0.15962 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16022 Eigenvalues --- 0.16039 0.19505 0.21232 0.21900 0.21998 Eigenvalues --- 0.21999 0.22000 0.22002 0.22024 0.22129 Eigenvalues --- 0.22152 0.23396 0.23462 0.23514 0.24227 Eigenvalues --- 0.24763 0.24946 0.24971 0.25062 0.25495 Eigenvalues --- 0.27313 0.27842 0.29205 0.29316 0.29673 Eigenvalues --- 0.30374 0.31525 0.32829 0.33069 0.34103 Eigenvalues --- 0.34249 0.34705 0.34998 0.35049 0.35071 Eigenvalues --- 0.35097 0.35149 0.35185 0.35191 0.35200 Eigenvalues --- 0.35226 0.35866 0.35873 0.35933 0.35946 Eigenvalues --- 0.35962 0.35971 0.35978 0.35988 0.36005 Eigenvalues --- 0.36009 0.36012 0.36023 0.36032 0.36051 Eigenvalues --- 0.36165 0.36472 0.37127 0.40628 0.43432 Eigenvalues --- 0.43535 0.43548 0.43568 0.43586 0.43644 Eigenvalues --- 0.44532 0.47678 0.47696 0.47745 0.47932 Eigenvalues --- 0.47977 0.48310 0.48340 0.48369 0.48445 Eigenvalues --- 0.48568 0.48583 0.50432 0.54120 0.56200 Eigenvalues --- 0.60243 0.91846 0.94985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-7.83593093D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80177 0.35994 -0.16170 Iteration 1 RMS(Cart)= 0.04950322 RMS(Int)= 0.00054732 Iteration 2 RMS(Cart)= 0.00135525 RMS(Int)= 0.00004007 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00004007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90160 0.00056 0.00009 0.00089 0.00098 2.90257 R2 2.89751 0.00045 0.00004 0.00075 0.00079 2.89830 R3 2.90094 0.00116 0.00016 0.00151 0.00166 2.90260 R4 2.80214 0.00148 0.00011 0.00232 0.00243 2.80457 R5 2.05803 0.00034 0.00004 0.00039 0.00043 2.05846 R6 2.06299 0.00034 0.00007 0.00045 0.00052 2.06351 R7 2.06283 0.00037 0.00010 0.00035 0.00045 2.06328 R8 2.06346 0.00049 0.00008 0.00060 0.00067 2.06413 R9 2.06363 0.00047 0.00006 0.00061 0.00067 2.06430 R10 2.06084 0.00016 0.00004 0.00024 0.00028 2.06112 R11 2.06294 0.00041 0.00006 0.00051 0.00057 2.06351 R12 2.06287 0.00037 0.00007 0.00049 0.00056 2.06343 R13 2.05741 0.00008 0.00004 0.00012 0.00016 2.05757 R14 2.53074 0.00120 -0.00010 0.00141 0.00130 2.53204 R15 1.92439 -0.00040 -0.00018 -0.00018 -0.00037 1.92402 R16 2.93943 0.00124 0.00031 0.00170 0.00201 2.94143 R17 2.32827 0.00182 0.00017 0.00097 0.00115 2.32942 R18 2.88276 0.00333 0.00033 0.00420 0.00453 2.88729 R19 2.79998 0.00433 -0.00004 0.00583 0.00578 2.80576 R20 2.06222 -0.00180 -0.00026 -0.00192 -0.00218 2.06004 R21 2.63494 0.00150 0.00016 0.00125 0.00141 2.63635 R22 2.63691 0.00128 0.00010 0.00119 0.00129 2.63821 R23 2.63003 0.00107 0.00011 0.00105 0.00116 2.63118 R24 2.04468 -0.00033 -0.00001 -0.00017 -0.00018 2.04451 R25 2.62539 0.00075 0.00010 0.00071 0.00081 2.62621 R26 2.04679 0.00034 0.00004 0.00043 0.00047 2.04726 R27 2.62880 0.00090 0.00009 0.00091 0.00100 2.62980 R28 2.04627 0.00037 0.00004 0.00046 0.00051 2.04678 R29 2.62570 0.00079 0.00010 0.00079 0.00089 2.62659 R30 2.04683 0.00034 0.00004 0.00043 0.00047 2.04730 R31 2.04487 0.00048 0.00003 0.00053 0.00055 2.04542 R32 2.79774 0.00212 0.00029 0.00312 0.00341 2.80115 R33 2.57135 0.00043 0.00018 0.00081 0.00099 2.57233 R34 2.86411 0.00081 -0.00002 0.00156 0.00154 2.86565 R35 2.05647 0.00044 0.00009 0.00016 0.00025 2.05672 R36 2.06192 -0.00122 -0.00015 -0.00128 -0.00143 2.06049 R37 2.63452 0.00081 0.00002 0.00086 0.00088 2.63540 R38 2.63679 0.00129 0.00019 0.00105 0.00124 2.63803 R39 2.62943 0.00099 0.00012 0.00094 0.00106 2.63049 R40 2.04783 0.00045 0.00005 0.00052 0.00057 2.04841 R41 2.62624 0.00113 0.00012 0.00100 0.00111 2.62735 R42 2.04677 0.00033 0.00005 0.00042 0.00047 2.04724 R43 2.63056 0.00094 0.00015 0.00086 0.00101 2.63156 R44 2.04651 0.00035 0.00005 0.00044 0.00048 2.04699 R45 2.62596 0.00105 0.00009 0.00102 0.00111 2.62707 R46 2.04682 0.00035 0.00005 0.00044 0.00049 2.04731 R47 2.04487 0.00044 0.00022 0.00017 0.00040 2.04527 R48 2.84141 -0.00062 0.00010 -0.00041 -0.00031 2.84110 R49 2.33408 0.00246 0.00004 0.00134 0.00137 2.33545 R50 2.63689 0.00078 0.00008 0.00076 0.00084 2.63773 R51 2.63559 0.00104 -0.00000 0.00110 0.00110 2.63669 R52 2.62432 0.00081 0.00011 0.00075 0.00086 2.62518 R53 2.04572 0.00035 0.00004 0.00042 0.00047 2.04619 R54 2.62956 0.00134 0.00010 0.00126 0.00137 2.63093 R55 2.04623 0.00028 0.00006 0.00035 0.00041 2.04664 R56 2.62775 0.00092 0.00010 0.00089 0.00099 2.62873 R57 2.04629 0.00034 0.00004 0.00043 0.00047 2.04676 R58 2.62744 0.00100 0.00013 0.00092 0.00105 2.62849 R59 2.04626 0.00029 0.00004 0.00037 0.00041 2.04667 R60 2.04565 0.00049 0.00005 0.00052 0.00057 2.04622 A1 1.91549 0.00025 0.00002 -0.00024 -0.00023 1.91526 A2 1.93104 -0.00006 0.00010 -0.00005 0.00004 1.93109 A3 1.92888 -0.00037 -0.00051 -0.00002 -0.00053 1.92835 A4 1.91340 -0.00030 0.00001 -0.00059 -0.00058 1.91282 A5 1.85267 -0.00019 -0.00005 -0.00079 -0.00084 1.85183 A6 1.92079 0.00066 0.00043 0.00166 0.00209 1.92288 A7 1.93621 0.00025 0.00000 0.00085 0.00085 1.93706 A8 1.91683 -0.00011 -0.00000 -0.00039 -0.00039 1.91644 A9 1.92958 0.00013 0.00003 0.00041 0.00044 1.93002 A10 1.89344 -0.00012 -0.00000 -0.00050 -0.00050 1.89294 A11 1.89915 -0.00018 -0.00017 -0.00016 -0.00033 1.89882 A12 1.88756 0.00001 0.00014 -0.00026 -0.00011 1.88745 A13 1.93673 0.00019 0.00010 0.00044 0.00054 1.93727 A14 1.93793 0.00016 0.00006 0.00049 0.00055 1.93848 A15 1.91885 -0.00014 -0.00004 -0.00038 -0.00042 1.91843 A16 1.89428 -0.00014 -0.00001 -0.00026 -0.00027 1.89401 A17 1.88785 -0.00006 -0.00006 -0.00023 -0.00029 1.88757 A18 1.88672 -0.00002 -0.00006 -0.00009 -0.00015 1.88657 A19 1.92942 0.00020 0.00006 0.00039 0.00045 1.92987 A20 1.91539 -0.00009 -0.00004 -0.00036 -0.00039 1.91499 A21 1.93744 0.00029 0.00008 0.00095 0.00104 1.93848 A22 1.88799 -0.00016 -0.00009 -0.00056 -0.00065 1.88734 A23 1.89828 -0.00019 -0.00001 -0.00035 -0.00035 1.89793 A24 1.89426 -0.00006 -0.00002 -0.00012 -0.00014 1.89412 A25 2.21089 0.00113 0.00015 0.00217 0.00237 2.21326 A26 2.06028 0.00000 0.00014 -0.00017 0.00002 2.06031 A27 2.01084 -0.00114 -0.00081 -0.00142 -0.00218 2.00866 A28 2.03252 0.00137 0.00043 0.00297 0.00314 2.03565 A29 2.18289 -0.00033 -0.00012 0.00005 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-0.00003 0.00056 -0.00462 -0.00407 -3.04191 D129 0.08620 -0.00012 0.00063 -0.00629 -0.00566 0.08054 D130 -0.01980 0.00035 0.00061 0.00605 0.00666 -0.01314 D131 3.10424 0.00025 0.00068 0.00438 0.00507 3.10931 D132 -0.02906 0.00018 0.00041 0.00214 0.00254 -0.02652 D133 3.11988 0.00017 0.00032 0.00230 0.00261 3.12250 D134 3.12454 -0.00004 0.00007 -0.00039 -0.00032 3.12422 D135 -0.00970 -0.00004 -0.00002 -0.00023 -0.00025 -0.00995 D136 0.00164 0.00005 0.00008 0.00117 0.00125 0.00289 D137 -3.12986 -0.00007 -0.00016 -0.00068 -0.00085 -3.13071 D138 3.13585 0.00005 0.00017 0.00101 0.00118 3.13703 D139 0.00435 -0.00007 -0.00008 -0.00084 -0.00092 0.00343 D140 0.01654 -0.00007 -0.00022 -0.00083 -0.00105 0.01549 D141 -3.12181 -0.00010 -0.00029 -0.00165 -0.00194 -3.12375 D142 -3.13514 0.00006 0.00003 0.00103 0.00106 -3.13409 D143 0.00969 0.00003 -0.00004 0.00020 0.00016 0.00985 D144 -0.00736 -0.00014 -0.00013 -0.00281 -0.00294 -0.01031 D145 -3.13157 -0.00004 -0.00021 -0.00116 -0.00137 -3.13294 D146 3.13100 -0.00011 -0.00006 -0.00199 -0.00206 3.12895 D147 0.00680 -0.00001 -0.00014 -0.00034 -0.00048 0.00632 Item Value Threshold Converged? Maximum Force 0.004330 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.262976 0.001800 NO RMS Displacement 0.049934 0.001200 NO Predicted change in Energy=-3.980452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314804 2.673167 1.212562 2 6 0 -1.435563 3.849685 0.763162 3 1 0 -1.498776 3.994548 -0.314601 4 1 0 -1.765289 4.767043 1.255214 5 1 0 -0.392421 3.674668 1.033975 6 6 0 -2.178254 2.473461 2.727074 7 1 0 -2.784378 1.630732 3.066958 8 1 0 -1.138616 2.288128 3.006542 9 1 0 -2.515707 3.368144 3.251754 10 6 0 -3.786847 2.930700 0.857545 11 1 0 -4.412963 2.100692 1.191389 12 1 0 -4.132516 3.838909 1.355499 13 1 0 -3.914397 3.055168 -0.216589 14 7 0 -1.851027 1.409620 0.587297 15 6 0 -1.806018 1.131385 -0.722623 16 6 0 -1.270325 -0.275233 -1.119201 17 6 0 -2.240186 -1.419725 -0.829459 18 6 0 -3.574991 -1.172791 -0.507571 19 6 0 -4.474877 -2.223001 -0.346527 20 6 0 -4.054639 -3.537948 -0.506721 21 6 0 -2.727011 -3.793639 -0.836362 22 6 0 -1.831584 -2.743510 -1.001720 23 1 0 -0.805437 -2.961984 -1.267922 24 1 0 -2.386193 -4.813384 -0.969344 25 1 0 -4.753252 -4.355552 -0.377912 26 1 0 -5.505882 -2.008308 -0.092337 27 1 0 -3.925348 -0.157860 -0.374587 28 7 0 0.123918 -0.549181 -0.688497 29 6 0 1.190942 -0.400110 -1.706566 30 6 0 2.190177 0.714466 -1.464016 31 6 0 3.552108 0.467498 -1.634426 32 6 0 4.486582 1.487409 -1.478880 33 6 0 4.067719 2.770815 -1.146529 34 6 0 2.709851 3.027081 -0.974030 35 6 0 1.778803 2.007508 -1.136003 36 1 0 0.726590 2.224772 -1.005474 37 1 0 2.374485 4.024820 -0.717556 38 1 0 4.792378 3.566123 -1.021126 39 1 0 5.540841 1.275939 -1.611074 40 1 0 3.887599 -0.533099 -1.881901 41 1 0 1.722934 -1.342082 -1.825843 42 1 0 0.679005 -0.217341 -2.651768 43 6 0 0.385453 -0.922170 0.594234 44 6 0 1.752413 -1.429498 0.960825 45 6 0 2.459888 -0.776591 1.971527 46 6 0 3.684686 -1.271704 2.401139 47 6 0 4.198088 -2.440993 1.846633 48 6 0 3.483353 -3.110644 0.858814 49 6 0 2.267283 -2.604444 0.412004 50 1 0 1.716708 -3.139402 -0.351651 51 1 0 3.869800 -4.029589 0.435495 52 1 0 5.148245 -2.832486 2.188748 53 1 0 4.235307 -0.748951 3.173482 54 1 0 2.052595 0.123919 2.413841 55 8 0 -0.476445 -0.867020 1.478235 56 1 0 -1.207625 -0.197628 -2.204752 57 8 0 -2.161517 1.896360 -1.621468 58 1 0 -1.487708 0.679214 1.196504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1932314 0.1342240 0.1013469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2955.1285392692 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.09D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.40D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999959 0.005032 -0.003823 0.006473 Ang= 1.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45817392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3627 114. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 3009 2383. Error on total polarization charges = 0.02336 SCF Done: E(RB3LYP) = -1267.99601792 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134756 0.000513234 -0.000181457 2 6 0.000168123 -0.000143951 -0.000059143 3 1 0.000101651 0.000023519 0.000120083 4 1 -0.000062260 0.000151849 -0.000024357 5 1 -0.000038675 -0.000127483 0.000151733 6 6 0.000066632 -0.000072757 0.000128616 7 1 -0.000127474 0.000010986 -0.000227435 8 1 -0.000143957 -0.000175586 0.000069973 9 1 0.000000064 0.000072674 0.000040464 10 6 -0.000018215 0.000157220 -0.000041901 11 1 -0.000017245 0.000029592 -0.000208892 12 1 -0.000083070 0.000135284 0.000068663 13 1 0.000162176 0.000038457 -0.000058181 14 7 -0.000544547 -0.000607374 0.001233878 15 6 -0.000031372 -0.000813113 0.000339921 16 6 0.000352704 0.000301612 0.000956206 17 6 0.000310421 0.001317333 -0.000674049 18 6 -0.000208717 -0.000260772 -0.000065563 19 6 0.000008357 0.000253226 -0.000169489 20 6 -0.000077633 0.000101970 -0.000358502 21 6 0.000076310 -0.000479215 0.000085122 22 6 0.000236011 -0.000206262 -0.000008486 23 1 0.000033613 -0.000238788 0.000152011 24 1 0.000030827 -0.000150785 -0.000048001 25 1 -0.000019731 -0.000010269 -0.000167964 26 1 -0.000013706 0.000137503 -0.000056326 27 1 0.000116967 0.000190758 -0.000120335 28 7 -0.000192978 -0.000649866 -0.000315730 29 6 0.000329133 -0.000590640 0.000199441 30 6 0.000223440 0.000407723 -0.000166950 31 6 -0.000184947 -0.000343225 -0.000348044 32 6 0.000206951 -0.000260663 0.000119962 33 6 -0.000121405 0.000127504 0.000344043 34 6 -0.000010536 0.000324498 0.000217731 35 6 -0.000233054 -0.000056770 -0.000086388 36 1 0.000037962 0.000307171 -0.000104664 37 1 -0.000024225 0.000159741 0.000030392 38 1 -0.000087613 0.000002592 0.000138134 39 1 0.000003704 -0.000145781 0.000058811 40 1 0.000169730 -0.000203860 -0.000058258 41 1 0.000020029 -0.000193165 0.000215688 42 1 -0.000487114 -0.000606375 0.000237981 43 6 0.000026854 -0.000615905 0.001067635 44 6 0.000745672 -0.000033039 -0.000613614 45 6 0.000136540 0.000644176 0.000572464 46 6 -0.000214437 0.000024513 -0.000001020 47 6 -0.000194902 -0.000323992 0.000036130 48 6 -0.000002919 -0.000269327 -0.000199040 49 6 0.000443391 0.000001329 0.000230408 50 1 0.000161948 -0.000002966 -0.000125175 51 1 0.000040637 -0.000103835 -0.000051430 52 1 -0.000011122 -0.000139138 0.000113159 53 1 -0.000140941 0.000057243 0.000037982 54 1 -0.000110847 0.000150173 -0.000009101 55 8 -0.000732148 0.000802789 -0.000641993 56 1 -0.000941009 0.000386412 -0.000496392 57 8 0.000710458 0.000577446 -0.000363948 58 1 0.000291250 0.000416375 -0.000914801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317333 RMS 0.000338832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001687040 RMS 0.000301638 Search for a local minimum. Step number 8 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -4.50D-04 DEPred=-3.98D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1208D-01 Trust test= 1.13D+00 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00252 0.00346 0.00356 0.00406 0.00578 Eigenvalues --- 0.00665 0.00792 0.00885 0.00905 0.01333 Eigenvalues --- 0.01377 0.01588 0.01644 0.01726 0.01880 Eigenvalues --- 0.02189 0.02247 0.02256 0.02266 0.02268 Eigenvalues --- 0.02272 0.02275 0.02279 0.02289 0.02293 Eigenvalues --- 0.02293 0.02294 0.02295 0.02299 0.02300 Eigenvalues --- 0.02301 0.02301 0.02304 0.02305 0.02305 Eigenvalues --- 0.02306 0.02309 0.02312 0.02315 0.02416 Eigenvalues --- 0.02816 0.03758 0.04578 0.04694 0.05241 Eigenvalues --- 0.05499 0.05527 0.05537 0.05542 0.05680 Eigenvalues --- 0.05683 0.05699 0.05983 0.06498 0.06622 Eigenvalues --- 0.06639 0.07470 0.10543 0.13472 0.15011 Eigenvalues --- 0.15309 0.15679 0.15983 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16049 0.19592 0.21327 0.21954 0.21997 Eigenvalues --- 0.22000 0.22000 0.22003 0.22018 0.22170 Eigenvalues --- 0.22526 0.23431 0.23493 0.23551 0.24148 Eigenvalues --- 0.24606 0.24900 0.24981 0.25010 0.25619 Eigenvalues --- 0.27091 0.27673 0.29212 0.29300 0.29664 Eigenvalues --- 0.30404 0.31557 0.32845 0.33121 0.34071 Eigenvalues --- 0.34271 0.34814 0.34981 0.35038 0.35058 Eigenvalues --- 0.35074 0.35141 0.35185 0.35189 0.35199 Eigenvalues --- 0.35226 0.35792 0.35872 0.35935 0.35953 Eigenvalues --- 0.35963 0.35971 0.35978 0.35988 0.36005 Eigenvalues --- 0.36009 0.36012 0.36024 0.36032 0.36059 Eigenvalues --- 0.36119 0.36590 0.37057 0.38298 0.43441 Eigenvalues --- 0.43533 0.43552 0.43576 0.43594 0.43634 Eigenvalues --- 0.44592 0.47517 0.47710 0.47755 0.47879 Eigenvalues --- 0.47947 0.47982 0.48313 0.48361 0.48398 Eigenvalues --- 0.48516 0.48570 0.48594 0.54830 0.57482 Eigenvalues --- 0.61097 0.91030 0.95005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.61787470D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.67027 -0.28920 0.00619 -0.38726 Iteration 1 RMS(Cart)= 0.05488134 RMS(Int)= 0.00075905 Iteration 2 RMS(Cart)= 0.00135197 RMS(Int)= 0.00004531 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90257 0.00019 -0.00006 0.00042 0.00036 2.90293 R2 2.89830 0.00021 0.00045 0.00079 0.00123 2.89953 R3 2.90260 0.00042 0.00031 0.00130 0.00161 2.90421 R4 2.80457 0.00051 0.00097 0.00158 0.00255 2.80712 R5 2.05846 0.00012 -0.00005 0.00052 0.00046 2.05892 R6 2.06351 0.00015 0.00005 0.00060 0.00065 2.06416 R7 2.06328 0.00019 -0.00013 0.00081 0.00068 2.06396 R8 2.06413 0.00025 -0.00011 0.00096 0.00084 2.06497 R9 2.06430 0.00023 -0.00014 0.00090 0.00076 2.06506 R10 2.06112 0.00007 0.00009 0.00031 0.00040 2.06152 R11 2.06351 0.00020 -0.00004 0.00079 0.00075 2.06426 R12 2.06343 0.00017 0.00010 0.00067 0.00076 2.06419 R13 2.05757 0.00015 -0.00032 0.00074 0.00043 2.05799 R14 2.53204 0.00049 0.00019 0.00066 0.00085 2.53289 R15 1.92402 -0.00016 0.00156 -0.00078 0.00079 1.92481 R16 2.94143 0.00012 0.00060 -0.00077 -0.00018 2.94126 R17 2.32942 0.00073 0.00035 0.00139 0.00174 2.33116 R18 2.88729 0.00133 0.00169 0.00426 0.00594 2.89323 R19 2.80576 0.00169 -0.00064 0.00540 0.00476 2.81052 R20 2.06004 -0.00106 0.00136 -0.00449 -0.00313 2.05691 R21 2.63635 0.00035 0.00048 0.00053 0.00101 2.63736 R22 2.63821 0.00064 0.00034 0.00155 0.00189 2.64009 R23 2.63118 0.00044 0.00033 0.00109 0.00142 2.63260 R24 2.04451 0.00011 -0.00068 0.00071 0.00003 2.04453 R25 2.62621 0.00042 -0.00026 0.00124 0.00099 2.62719 R26 2.04726 0.00014 0.00004 0.00049 0.00053 2.04779 R27 2.62980 0.00054 -0.00022 0.00162 0.00139 2.63119 R28 2.04678 0.00017 0.00002 0.00057 0.00059 2.04737 R29 2.62659 0.00027 0.00026 0.00063 0.00089 2.62747 R30 2.04730 0.00016 0.00001 0.00055 0.00057 2.04787 R31 2.04542 0.00029 -0.00022 0.00122 0.00100 2.04642 R32 2.80115 0.00097 -0.00046 0.00361 0.00315 2.80430 R33 2.57233 -0.00028 0.00174 -0.00172 0.00002 2.57235 R34 2.86565 0.00019 0.00146 -0.00030 0.00117 2.86682 R35 2.05672 0.00013 -0.00160 0.00079 -0.00080 2.05592 R36 2.06049 -0.00069 0.00120 -0.00295 -0.00175 2.05873 R37 2.63540 0.00037 0.00073 0.00077 0.00151 2.63690 R38 2.63803 0.00049 -0.00019 0.00126 0.00108 2.63911 R39 2.63049 0.00042 0.00002 0.00113 0.00115 2.63164 R40 2.04841 0.00024 0.00003 0.00080 0.00083 2.04924 R41 2.62735 0.00060 -0.00015 0.00169 0.00153 2.62888 R42 2.04724 0.00015 0.00000 0.00055 0.00055 2.04779 R43 2.63156 0.00045 -0.00020 0.00132 0.00112 2.63268 R44 2.04699 0.00016 0.00003 0.00054 0.00057 2.04756 R45 2.62707 0.00049 0.00026 0.00119 0.00145 2.62852 R46 2.04731 0.00016 0.00000 0.00057 0.00057 2.04788 R47 2.04527 0.00031 -0.00085 0.00164 0.00078 2.04605 R48 2.84110 -0.00034 0.00097 -0.00193 -0.00096 2.84014 R49 2.33545 0.00126 0.00065 0.00190 0.00256 2.33801 R50 2.63773 0.00042 0.00049 0.00087 0.00136 2.63908 R51 2.63669 0.00038 0.00040 0.00087 0.00128 2.63796 R52 2.62518 0.00040 0.00002 0.00108 0.00110 2.62628 R53 2.04619 0.00017 -0.00004 0.00062 0.00058 2.04677 R54 2.63093 0.00054 -0.00016 0.00154 0.00138 2.63231 R55 2.04664 0.00014 -0.00004 0.00051 0.00047 2.04711 R56 2.62873 0.00046 0.00019 0.00112 0.00131 2.63004 R57 2.04676 0.00016 0.00001 0.00055 0.00056 2.04732 R58 2.62849 0.00044 -0.00018 0.00121 0.00104 2.62953 R59 2.04667 0.00012 -0.00002 0.00044 0.00042 2.04709 R60 2.04622 0.00021 -0.00016 0.00076 0.00059 2.04681 A1 1.91526 0.00005 -0.00025 0.00004 -0.00021 1.91505 A2 1.93109 -0.00000 -0.00012 0.00058 0.00046 1.93155 A3 1.92835 -0.00011 0.00031 -0.00215 -0.00184 1.92652 A4 1.91282 -0.00006 -0.00073 0.00046 -0.00027 1.91255 A5 1.85183 -0.00004 0.00002 -0.00066 -0.00064 1.85119 A6 1.92288 0.00016 0.00076 0.00170 0.00246 1.92534 A7 1.93706 0.00014 0.00017 0.00137 0.00154 1.93860 A8 1.91644 -0.00015 0.00050 -0.00179 -0.00129 1.91515 A9 1.93002 0.00009 0.00000 0.00095 0.00095 1.93097 A10 1.89294 -0.00002 -0.00041 -0.00023 -0.00064 1.89230 A11 1.89882 -0.00009 0.00024 -0.00052 -0.00028 1.89853 A12 1.88745 0.00002 -0.00053 0.00018 -0.00035 1.88710 A13 1.93727 0.00012 -0.00032 0.00122 0.00089 1.93817 A14 1.93848 0.00009 -0.00020 0.00104 0.00084 1.93932 A15 1.91843 -0.00009 0.00045 -0.00122 -0.00078 1.91765 A16 1.89401 -0.00008 0.00005 -0.00021 -0.00016 1.89385 A17 1.88757 -0.00003 -0.00009 -0.00060 -0.00069 1.88688 A18 1.88657 -0.00000 0.00012 -0.00029 -0.00017 1.88640 A19 1.92987 0.00007 -0.00014 0.00059 0.00046 1.93032 A20 1.91499 -0.00007 0.00059 -0.00099 -0.00040 1.91459 A21 1.93848 0.00010 0.00036 0.00098 0.00134 1.93982 A22 1.88734 -0.00002 -0.00059 -0.00014 -0.00073 1.88661 A23 1.89793 -0.00008 -0.00011 -0.00051 -0.00062 1.89731 A24 1.89412 -0.00001 -0.00015 0.00004 -0.00012 1.89400 A25 2.21326 0.00022 0.00043 0.00068 0.00080 2.21406 A26 2.06031 -0.00000 0.00117 0.00086 0.00172 2.06203 A27 2.00866 -0.00020 -0.00079 -0.00048 -0.00157 2.00708 A28 2.03565 0.00032 0.00151 0.00128 0.00263 2.03828 A29 2.18256 -0.00002 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-0.00094 -3.12009 D128 -3.04191 0.00010 -0.00594 0.00648 0.00052 -3.04139 D129 0.08054 0.00001 -0.00540 0.00084 -0.00458 0.07596 D130 -0.01314 0.00015 -0.00078 0.00777 0.00699 -0.00614 D131 3.10931 0.00005 -0.00024 0.00212 0.00190 3.11121 D132 -0.02652 0.00010 -0.00196 0.00454 0.00257 -0.02395 D133 3.12250 0.00009 -0.00197 0.00486 0.00288 3.12538 D134 3.12422 -0.00004 0.00050 -0.00323 -0.00275 3.12147 D135 -0.00995 -0.00005 0.00048 -0.00292 -0.00244 -0.01239 D136 0.00289 -0.00000 0.00089 -0.00051 0.00038 0.00327 D137 -3.13071 -0.00005 0.00159 -0.00233 -0.00073 -3.13144 D138 3.13703 -0.00000 0.00091 -0.00083 0.00007 3.13710 D139 0.00343 -0.00004 0.00161 -0.00265 -0.00104 0.00239 D140 0.01549 -0.00001 0.00021 0.00018 0.00039 0.01589 D141 -3.12375 -0.00002 0.00054 -0.00065 -0.00012 -3.12387 D142 -3.13409 0.00003 -0.00050 0.00200 0.00150 -3.13258 D143 0.00985 0.00003 -0.00017 0.00116 0.00100 0.01085 D144 -0.01031 -0.00007 -0.00025 -0.00385 -0.00411 -0.01441 D145 -3.13294 0.00003 -0.00081 0.00174 0.00093 -3.13201 D146 3.12895 -0.00006 -0.00058 -0.00302 -0.00360 3.12535 D147 0.00632 0.00004 -0.00114 0.00258 0.00143 0.00775 Item Value Threshold Converged? Maximum Force 0.001687 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.300653 0.001800 NO RMS Displacement 0.055076 0.001200 NO Predicted change in Energy=-1.372719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268035 2.704099 1.209454 2 6 0 -1.446673 3.892073 0.686108 3 1 0 -1.569485 4.009465 -0.390099 4 1 0 -1.777013 4.812054 1.173591 5 1 0 -0.385858 3.753182 0.905835 6 6 0 -2.044603 2.545062 2.719111 7 1 0 -2.609154 1.695999 3.112112 8 1 0 -0.986590 2.393379 2.946648 9 1 0 -2.377495 3.443926 3.239989 10 6 0 -3.764527 2.914004 0.929562 11 1 0 -4.349041 2.076022 1.316056 12 1 0 -4.107740 3.824548 1.425835 13 1 0 -3.954794 3.009455 -0.138475 14 7 0 -1.799960 1.438178 0.589012 15 6 0 -1.812948 1.129193 -0.715170 16 6 0 -1.273917 -0.277035 -1.108225 17 6 0 -2.250831 -1.420264 -0.820596 18 6 0 -3.574149 -1.179749 -0.448079 19 6 0 -4.472160 -2.232470 -0.286461 20 6 0 -4.061777 -3.544171 -0.495809 21 6 0 -2.745692 -3.794056 -0.875498 22 6 0 -1.852937 -2.741135 -1.041503 23 1 0 -0.835668 -2.955401 -1.344770 24 1 0 -2.412173 -4.810766 -1.047072 25 1 0 -4.759011 -4.363428 -0.367388 26 1 0 -5.493853 -2.022014 0.007028 27 1 0 -3.918801 -0.168767 -0.275788 28 7 0 0.122299 -0.562189 -0.682518 29 6 0 1.193516 -0.415643 -1.698979 30 6 0 2.175186 0.717641 -1.467792 31 6 0 3.540055 0.488228 -1.645594 32 6 0 4.462524 1.520902 -1.497335 33 6 0 4.029190 2.799447 -1.161431 34 6 0 2.668765 3.037729 -0.978820 35 6 0 1.749688 2.005329 -1.134357 36 1 0 0.695859 2.209805 -0.993189 37 1 0 2.321759 4.030748 -0.718271 38 1 0 4.744368 3.604414 -1.040717 39 1 0 5.518761 1.322703 -1.636495 40 1 0 3.887200 -0.508085 -1.896180 41 1 0 1.744042 -1.349023 -1.795674 42 1 0 0.688058 -0.262180 -2.651780 43 6 0 0.389549 -0.933160 0.599630 44 6 0 1.753452 -1.453454 0.957234 45 6 0 2.471863 -0.798814 1.960063 46 6 0 3.696008 -1.300509 2.385769 47 6 0 4.199348 -2.476054 1.833436 48 6 0 3.475217 -3.145212 0.851169 49 6 0 2.260246 -2.632233 0.407401 50 1 0 1.702445 -3.167623 -0.351136 51 1 0 3.853510 -4.068575 0.429534 52 1 0 5.149183 -2.872160 2.172051 53 1 0 4.253593 -0.777945 3.153578 54 1 0 2.071233 0.105030 2.402417 55 8 0 -0.466668 -0.867564 1.490305 56 1 0 -1.214894 -0.198265 -2.192235 57 8 0 -2.244922 1.858453 -1.611464 58 1 0 -1.420211 0.715986 1.198690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1914731 0.1349406 0.1012085 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2953.0503422542 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.10D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.35D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000511 -0.003736 0.000650 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45958188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3054 1582. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 450. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3724 3556. Error on total polarization charges = 0.02334 SCF Done: E(RB3LYP) = -1267.99616083 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177411 0.000006753 -0.000336913 2 6 0.000049643 0.000071498 0.000005981 3 1 -0.000003115 -0.000037392 -0.000045905 4 1 0.000039679 -0.000054994 -0.000036695 5 1 0.000010235 0.000074092 -0.000075456 6 6 0.000059158 -0.000051907 0.000149374 7 1 0.000014783 0.000028145 0.000022705 8 1 0.000075242 0.000014033 -0.000046723 9 1 0.000050341 -0.000028907 -0.000020161 10 6 -0.000121512 0.000017290 -0.000094186 11 1 -0.000008734 -0.000003531 0.000044185 12 1 0.000022956 -0.000093818 0.000034206 13 1 0.000031636 -0.000071878 0.000041608 14 7 -0.000142372 -0.000967830 0.001338986 15 6 0.000466391 0.001093622 -0.002197631 16 6 -0.000263515 0.000043885 0.001220266 17 6 -0.000139684 0.000596908 -0.000486194 18 6 -0.000189518 -0.000438557 0.000330890 19 6 0.000000947 -0.000207804 0.000058739 20 6 0.000019103 0.000097154 0.000057394 21 6 0.000009386 0.000015852 0.000195176 22 6 0.000033631 -0.000186405 -0.000027748 23 1 0.000200072 0.000067512 0.000067999 24 1 0.000014946 0.000057740 0.000037914 25 1 -0.000061928 0.000010121 0.000055703 26 1 -0.000010909 -0.000031749 0.000080283 27 1 0.000075186 0.000139412 0.000153599 28 7 0.000066775 -0.000677762 -0.000173107 29 6 -0.000317320 0.000227158 0.000024971 30 6 -0.000311026 0.000287529 0.000193382 31 6 0.000101089 0.000054415 0.000076756 32 6 0.000090130 0.000088213 -0.000149957 33 6 0.000058983 0.000079606 -0.000090225 34 6 0.000063760 -0.000198330 0.000044849 35 6 0.000019497 -0.000155183 0.000042910 36 1 0.000025568 -0.000132339 0.000059124 37 1 0.000027700 -0.000052462 -0.000035775 38 1 -0.000021188 -0.000035274 -0.000071923 39 1 0.000008972 0.000044874 -0.000030934 40 1 0.000037171 0.000059078 0.000046259 41 1 -0.000069817 -0.000047755 -0.000294725 42 1 0.000078288 0.000136453 0.000045575 43 6 -0.000034816 0.000155902 -0.000888085 44 6 0.000159455 -0.000135257 0.000491778 45 6 -0.000035494 -0.000086402 0.000008143 46 6 0.000083573 -0.000092628 -0.000112270 47 6 -0.000011012 0.000104626 -0.000024347 48 6 -0.000139711 0.000167531 0.000113612 49 6 -0.000091986 0.000139527 -0.000203665 50 1 -0.000037305 0.000071509 0.000003139 51 1 -0.000003548 0.000042044 0.000038788 52 1 0.000032936 0.000053251 0.000003017 53 1 0.000018632 -0.000014137 -0.000026466 54 1 0.000027839 -0.000076031 0.000007452 55 8 0.000344565 0.000061182 0.000507101 56 1 0.000131984 -0.000206533 -0.000046097 57 8 -0.000500336 -0.000748857 0.000464634 58 1 0.000142003 0.000726805 -0.000551313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197631 RMS 0.000310831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826671 RMS 0.000179967 Search for a local minimum. Step number 9 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.43D-04 DEPred=-1.37D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 8.4853D-01 7.2085D-01 Trust test= 1.04D+00 RLast= 2.40D-01 DXMaxT set to 7.21D-01 ITU= 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00155 0.00346 0.00355 0.00405 0.00582 Eigenvalues --- 0.00687 0.00790 0.00882 0.00905 0.01296 Eigenvalues --- 0.01437 0.01595 0.01659 0.01737 0.01910 Eigenvalues --- 0.02185 0.02248 0.02256 0.02261 0.02269 Eigenvalues --- 0.02271 0.02279 0.02282 0.02287 0.02293 Eigenvalues --- 0.02293 0.02295 0.02295 0.02297 0.02300 Eigenvalues --- 0.02301 0.02302 0.02305 0.02305 0.02306 Eigenvalues --- 0.02306 0.02308 0.02310 0.02313 0.02398 Eigenvalues --- 0.02881 0.03825 0.04527 0.04663 0.05237 Eigenvalues --- 0.05502 0.05525 0.05528 0.05541 0.05686 Eigenvalues --- 0.05687 0.05699 0.05986 0.06488 0.06622 Eigenvalues --- 0.06689 0.07549 0.10564 0.13518 0.14997 Eigenvalues --- 0.15313 0.15762 0.15984 0.15986 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16025 Eigenvalues --- 0.16060 0.19278 0.21590 0.21855 0.21993 Eigenvalues --- 0.22000 0.22000 0.22005 0.22063 0.22127 Eigenvalues --- 0.22528 0.23364 0.23444 0.23575 0.24339 Eigenvalues --- 0.24633 0.24963 0.25000 0.25029 0.25607 Eigenvalues --- 0.27552 0.28278 0.29261 0.29325 0.29707 Eigenvalues --- 0.30617 0.31618 0.32895 0.33159 0.34134 Eigenvalues --- 0.34295 0.34903 0.35020 0.35053 0.35073 Eigenvalues --- 0.35152 0.35177 0.35188 0.35199 0.35223 Eigenvalues --- 0.35308 0.35874 0.35907 0.35939 0.35956 Eigenvalues --- 0.35966 0.35972 0.35978 0.35989 0.36005 Eigenvalues --- 0.36009 0.36012 0.36024 0.36031 0.36053 Eigenvalues --- 0.36231 0.36758 0.37156 0.39690 0.43449 Eigenvalues --- 0.43533 0.43558 0.43584 0.43599 0.43802 Eigenvalues --- 0.44548 0.47539 0.47716 0.47762 0.47939 Eigenvalues --- 0.47979 0.48314 0.48356 0.48381 0.48430 Eigenvalues --- 0.48570 0.48574 0.51024 0.54700 0.59273 Eigenvalues --- 0.61814 0.92109 0.95070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-2.19796725D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16965 0.60838 -0.36737 -0.45459 0.04394 Iteration 1 RMS(Cart)= 0.02559689 RMS(Int)= 0.00023197 Iteration 2 RMS(Cart)= 0.00042719 RMS(Int)= 0.00005003 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90293 -0.00012 0.00041 -0.00077 -0.00036 2.90258 R2 2.89953 -0.00020 0.00074 -0.00081 -0.00007 2.89946 R3 2.90421 -0.00015 0.00103 -0.00091 0.00012 2.90433 R4 2.80712 -0.00024 0.00191 -0.00188 0.00003 2.80715 R5 2.05892 -0.00001 0.00022 -0.00015 0.00007 2.05899 R6 2.06416 -0.00007 0.00030 -0.00031 -0.00001 2.06415 R7 2.06396 -0.00010 0.00016 -0.00018 -0.00002 2.06394 R8 2.06497 -0.00003 0.00033 -0.00022 0.00011 2.06508 R9 2.06506 -0.00006 0.00033 -0.00033 -0.00001 2.06505 R10 2.06152 -0.00005 0.00019 -0.00021 -0.00001 2.06151 R11 2.06426 -0.00004 0.00032 -0.00023 0.00009 2.06435 R12 2.06419 -0.00008 0.00036 -0.00033 0.00003 2.06423 R13 2.05799 0.00003 -0.00003 0.00012 0.00009 2.05809 R14 2.53289 -0.00012 0.00100 -0.00119 -0.00019 2.53270 R15 1.92481 -0.00042 0.00084 -0.00077 0.00007 1.92488 R16 2.94126 -0.00048 0.00083 -0.00186 -0.00103 2.94022 R17 2.33116 -0.00069 0.00079 -0.00083 -0.00003 2.33113 R18 2.89323 -0.00054 0.00355 -0.00265 0.00091 2.89414 R19 2.81052 -0.00032 0.00348 -0.00324 0.00024 2.81077 R20 2.05691 0.00013 -0.00072 0.00030 -0.00043 2.05648 R21 2.63736 -0.00076 0.00087 -0.00164 -0.00077 2.63659 R22 2.64009 -0.00010 0.00097 -0.00057 0.00041 2.64050 R23 2.63260 -0.00018 0.00082 -0.00073 0.00009 2.63270 R24 2.04453 0.00018 -0.00036 0.00046 0.00011 2.04464 R25 2.62719 -0.00009 0.00034 -0.00031 0.00003 2.62722 R26 2.04779 -0.00007 0.00029 -0.00031 -0.00002 2.04777 R27 2.63119 -0.00001 0.00053 -0.00028 0.00025 2.63144 R28 2.04737 -0.00006 0.00031 -0.00029 0.00002 2.04739 R29 2.62747 -0.00030 0.00058 -0.00080 -0.00022 2.62726 R30 2.04787 -0.00007 0.00028 -0.00028 0.00000 2.04787 R31 2.04642 0.00001 0.00032 -0.00002 0.00030 2.04672 R32 2.80430 -0.00039 0.00168 -0.00215 -0.00048 2.80382 R33 2.57235 -0.00038 0.00099 -0.00142 -0.00043 2.57192 R34 2.86682 0.00007 0.00160 -0.00118 0.00042 2.86724 R35 2.05592 0.00011 -0.00079 0.00055 -0.00025 2.05568 R36 2.05873 0.00012 -0.00032 0.00024 -0.00008 2.05865 R37 2.63690 -0.00015 0.00097 -0.00068 0.00030 2.63720 R38 2.63911 -0.00032 0.00048 -0.00076 -0.00027 2.63883 R39 2.63164 -0.00026 0.00057 -0.00073 -0.00016 2.63148 R40 2.04924 -0.00006 0.00037 -0.00027 0.00010 2.04934 R41 2.62888 -0.00017 0.00060 -0.00048 0.00012 2.62901 R42 2.04779 -0.00006 0.00026 -0.00026 0.00000 2.04780 R43 2.63268 -0.00023 0.00042 -0.00056 -0.00014 2.63254 R44 2.04756 -0.00007 0.00029 -0.00029 0.00000 2.04756 R45 2.62852 -0.00012 0.00079 -0.00060 0.00019 2.62871 R46 2.04788 -0.00007 0.00028 -0.00029 -0.00000 2.04788 R47 2.04605 -0.00014 -0.00031 0.00021 -0.00010 2.04595 R48 2.84014 -0.00004 -0.00004 -0.00050 -0.00054 2.83960 R49 2.33801 -0.00045 0.00134 -0.00085 0.00049 2.33850 R50 2.63908 -0.00004 0.00075 -0.00040 0.00035 2.63944 R51 2.63796 -0.00033 0.00094 -0.00104 -0.00010 2.63786 R52 2.62628 -0.00013 0.00049 -0.00044 0.00005 2.62633 R53 2.04677 -0.00008 0.00026 -0.00028 -0.00002 2.04675 R54 2.63231 -0.00026 0.00072 -0.00082 -0.00010 2.63220 R55 2.04711 -0.00003 0.00019 -0.00018 0.00001 2.04712 R56 2.63004 -0.00015 0.00067 -0.00056 0.00011 2.63014 R57 2.04732 -0.00006 0.00028 -0.00027 0.00001 2.04733 R58 2.62953 -0.00008 0.00047 -0.00045 0.00002 2.62954 R59 2.04709 -0.00005 0.00022 -0.00024 -0.00002 2.04707 R60 2.04681 -0.00004 0.00025 -0.00019 0.00006 2.04687 A1 1.91505 0.00002 -0.00028 0.00048 0.00020 1.91525 A2 1.93155 -0.00003 -0.00007 -0.00008 -0.00015 1.93139 A3 1.92652 -0.00001 0.00020 -0.00142 -0.00122 1.92530 A4 1.91255 0.00004 -0.00065 0.00084 0.00019 1.91274 A5 1.85119 0.00001 -0.00045 0.00059 0.00014 1.85133 A6 1.92534 -0.00002 0.00123 -0.00036 0.00086 1.92620 A7 1.93860 -0.00006 0.00076 -0.00069 0.00007 1.93867 A8 1.91515 -0.00000 -0.00020 -0.00007 -0.00027 1.91488 A9 1.93097 -0.00003 0.00034 -0.00017 0.00017 1.93114 A10 1.89230 0.00004 -0.00053 0.00046 -0.00006 1.89223 A11 1.89853 0.00004 0.00010 -0.00003 0.00007 1.89860 A12 1.88710 0.00002 -0.00052 0.00055 0.00003 1.88712 A13 1.93817 -0.00000 0.00016 -0.00005 0.00011 1.93828 A14 1.93932 -0.00006 0.00026 -0.00031 -0.00005 1.93927 A15 1.91765 -0.00002 -0.00010 -0.00012 -0.00022 1.91743 A16 1.89385 0.00003 -0.00013 0.00017 0.00004 1.89389 A17 1.88688 0.00001 -0.00022 0.00001 -0.00021 1.88667 A18 1.88640 0.00005 0.00002 0.00031 0.00033 1.88673 A19 1.93032 0.00001 0.00017 -0.00001 0.00015 1.93048 A20 1.91459 -0.00006 0.00003 -0.00018 -0.00015 1.91444 A21 1.93982 -0.00011 0.00079 -0.00093 -0.00014 1.93968 A22 1.88661 0.00004 -0.00058 0.00051 -0.00007 1.88654 A23 1.89731 0.00005 -0.00032 0.00033 0.00001 1.89732 A24 1.89400 0.00007 -0.00013 0.00034 0.00021 1.89421 A25 2.21406 -0.00015 0.00131 -0.00165 -0.00082 2.21323 A26 2.06203 -0.00016 0.00061 0.00011 0.00023 2.06226 A27 2.00708 0.00031 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-0.00647 0.00056 -0.08057 D126 0.02531 0.00003 -0.00255 0.00213 -0.00042 0.02489 D127 -3.12009 0.00003 -0.00167 0.00270 0.00105 -3.11904 D128 -3.04139 0.00002 -0.00512 0.00592 0.00075 -3.04064 D129 0.07596 0.00004 -0.00665 0.00627 -0.00041 0.07554 D130 -0.00614 -0.00005 0.00341 -0.00338 0.00003 -0.00612 D131 3.11121 -0.00003 0.00188 -0.00303 -0.00114 3.11007 D132 -0.02395 0.00001 0.00037 0.00036 0.00072 -0.02323 D133 3.12538 -0.00000 0.00056 -0.00006 0.00050 3.12587 D134 3.12147 0.00001 -0.00051 -0.00022 -0.00075 3.12072 D135 -0.01239 -0.00000 -0.00032 -0.00065 -0.00097 -0.01337 D136 0.00327 -0.00002 0.00096 -0.00159 -0.00063 0.00264 D137 -3.13144 -0.00002 0.00033 -0.00102 -0.00069 -3.13213 D138 3.13710 -0.00001 0.00076 -0.00117 -0.00041 3.13669 D139 0.00239 -0.00001 0.00013 -0.00059 -0.00046 0.00193 D140 0.01589 -0.00000 -0.00009 0.00033 0.00024 0.01613 D141 -3.12387 0.00000 -0.00040 0.00082 0.00042 -3.12345 D142 -3.13258 -0.00000 0.00054 -0.00024 0.00030 -3.13229 D143 0.01085 0.00000 0.00023 0.00024 0.00047 0.01132 D144 -0.01441 0.00004 -0.00210 0.00217 0.00006 -0.01435 D145 -3.13201 0.00002 -0.00060 0.00183 0.00121 -3.13080 D146 3.12535 0.00004 -0.00180 0.00168 -0.00011 3.12524 D147 0.00775 0.00002 -0.00030 0.00135 0.00104 0.00879 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.173296 0.001800 NO RMS Displacement 0.025658 0.001200 NO Predicted change in Energy=-9.068537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271303 2.705910 1.208901 2 6 0 -1.467650 3.897382 0.666904 3 1 0 -1.602730 4.004225 -0.408970 4 1 0 -1.802639 4.818054 1.149879 5 1 0 -0.403262 3.771417 0.876879 6 6 0 -2.027827 2.559660 2.716713 7 1 0 -2.580590 1.709010 3.122974 8 1 0 -0.965860 2.418138 2.932032 9 1 0 -2.361783 3.459580 3.235065 10 6 0 -3.773022 2.900081 0.945803 11 1 0 -4.345262 2.059984 1.345961 12 1 0 -4.118301 3.811387 1.439273 13 1 0 -3.977063 2.985353 -0.120602 14 7 0 -1.797663 1.440704 0.591191 15 6 0 -1.819064 1.125828 -0.711366 16 6 0 -1.268680 -0.275052 -1.105621 17 6 0 -2.244380 -1.421851 -0.825627 18 6 0 -3.556931 -1.191515 -0.412335 19 6 0 -4.450372 -2.248770 -0.254608 20 6 0 -4.046109 -3.554343 -0.509346 21 6 0 -2.740769 -3.793722 -0.931051 22 6 0 -1.852671 -2.736308 -1.092439 23 1 0 -0.843985 -2.941474 -1.429362 24 1 0 -2.412407 -4.805271 -1.139196 25 1 0 -4.740027 -4.376925 -0.384180 26 1 0 -5.463741 -2.046477 0.071618 27 1 0 -3.896971 -0.185588 -0.204589 28 7 0 0.126101 -0.563893 -0.677250 29 6 0 1.200350 -0.419544 -1.690451 30 6 0 2.173933 0.722397 -1.466297 31 6 0 3.538797 0.502896 -1.657390 32 6 0 4.455334 1.541901 -1.517596 33 6 0 4.016355 2.817188 -1.176412 34 6 0 2.656129 3.045684 -0.980843 35 6 0 1.742831 2.006833 -1.128157 36 1 0 0.689192 2.204278 -0.976390 37 1 0 2.304429 4.035964 -0.716203 38 1 0 4.727016 3.627026 -1.061743 39 1 0 5.511517 1.351090 -1.667121 40 1 0 3.890548 -0.490508 -1.913279 41 1 0 1.758177 -1.349646 -1.774624 42 1 0 0.698207 -0.280670 -2.647184 43 6 0 0.390680 -0.936303 0.604793 44 6 0 1.752900 -1.458721 0.964504 45 6 0 2.470474 -0.801430 1.966457 46 6 0 3.692886 -1.303521 2.396737 47 6 0 4.195732 -2.481536 1.849375 48 6 0 3.472436 -3.153087 0.868047 49 6 0 2.259034 -2.640157 0.419929 50 1 0 1.701454 -3.178122 -0.336994 51 1 0 3.850125 -4.078558 0.450537 52 1 0 5.144470 -2.877701 2.190999 53 1 0 4.249476 -0.779155 3.164050 54 1 0 2.069748 0.104025 2.405389 55 8 0 -0.465613 -0.864401 1.495269 56 1 0 -1.206075 -0.192582 -2.188926 57 8 0 -2.251418 1.853364 -1.608851 58 1 0 -1.431028 0.714373 1.204029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1905072 0.1350700 0.1012554 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2952.0234702210 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.10D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.25D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000220 -0.000104 -0.000913 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46240428. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3079 1595. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3134 3097. Error on total polarization charges = 0.02340 SCF Done: E(RB3LYP) = -1267.99625723 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173524 -0.000066022 -0.000310556 2 6 0.000073854 0.000193520 0.000116499 3 1 -0.000120616 -0.000039295 -0.000057859 4 1 -0.000003082 -0.000070313 -0.000030748 5 1 0.000000023 0.000079210 -0.000093493 6 6 0.000066427 -0.000045992 0.000163494 7 1 0.000020419 0.000022672 0.000035791 8 1 0.000087506 0.000039887 -0.000054560 9 1 0.000028901 -0.000030705 -0.000022302 10 6 -0.000140397 -0.000049443 -0.000115820 11 1 -0.000011153 0.000006369 0.000063284 12 1 0.000074114 -0.000077136 0.000005406 13 1 0.000068338 -0.000056633 0.000070403 14 7 -0.000141189 -0.000558636 0.000373756 15 6 0.000236669 0.000044012 0.000371434 16 6 -0.000062415 0.000183077 -0.000245542 17 6 -0.000087873 0.000174872 -0.000250643 18 6 -0.000119412 -0.000344553 0.000233962 19 6 0.000039499 -0.000205206 -0.000051987 20 6 0.000009503 0.000143928 0.000086989 21 6 -0.000035000 0.000024640 0.000206724 22 6 0.000022249 -0.000204478 -0.000105351 23 1 0.000246136 0.000025291 0.000053511 24 1 0.000015900 0.000070214 0.000014225 25 1 -0.000067211 0.000011114 0.000061635 26 1 0.000003169 -0.000042227 0.000045907 27 1 0.000041212 0.000056776 0.000086645 28 7 0.000100951 -0.000449418 0.000109287 29 6 -0.000411722 0.000394447 -0.000075573 30 6 -0.000171186 0.000143624 0.000228886 31 6 0.000167019 0.000060883 0.000102341 32 6 0.000021479 0.000079175 -0.000159043 33 6 0.000080463 0.000090613 -0.000089173 34 6 0.000041014 -0.000247156 0.000028700 35 6 0.000008766 -0.000063960 -0.000022027 36 1 0.000015973 -0.000160367 0.000018542 37 1 0.000026525 -0.000059379 -0.000020153 38 1 -0.000011504 -0.000035122 -0.000070679 39 1 0.000009494 0.000051208 -0.000021510 40 1 -0.000027746 0.000072072 0.000031806 41 1 -0.000082755 -0.000034693 -0.000302886 42 1 0.000169418 0.000201332 0.000129412 43 6 -0.000365202 0.001004627 -0.000760822 44 6 -0.000163377 -0.000157484 0.000522935 45 6 -0.000032388 -0.000175164 -0.000080912 46 6 0.000121713 -0.000053118 -0.000049427 47 6 0.000043884 0.000089904 -0.000053614 48 6 -0.000138980 0.000136055 0.000145377 49 6 -0.000083124 0.000141101 -0.000297247 50 1 -0.000021084 0.000135476 0.000011163 51 1 -0.000002399 0.000029015 0.000044226 52 1 0.000024118 0.000055956 -0.000018362 53 1 0.000023358 -0.000017401 -0.000025754 54 1 0.000045878 -0.000079563 0.000033431 55 8 0.000602337 -0.000381368 0.000294190 56 1 0.000208218 -0.000166266 0.000017755 57 8 -0.000459960 -0.000357002 -0.000254865 58 1 0.000188776 0.000467030 -0.000066806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004627 RMS 0.000191415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035501 RMS 0.000180491 Search for a local minimum. Step number 10 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -9.64D-05 DEPred=-9.07D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.2123D+00 4.0506D-01 Trust test= 1.06D+00 RLast= 1.35D-01 DXMaxT set to 7.21D-01 ITU= 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00068 0.00345 0.00355 0.00405 0.00626 Eigenvalues --- 0.00681 0.00843 0.00882 0.00932 0.01374 Eigenvalues --- 0.01470 0.01543 0.01622 0.01664 0.01922 Eigenvalues --- 0.02179 0.02245 0.02258 0.02268 0.02270 Eigenvalues --- 0.02273 0.02279 0.02283 0.02291 0.02293 Eigenvalues --- 0.02294 0.02295 0.02296 0.02300 0.02300 Eigenvalues --- 0.02301 0.02303 0.02304 0.02305 0.02306 Eigenvalues --- 0.02307 0.02309 0.02313 0.02322 0.02717 Eigenvalues --- 0.03664 0.03856 0.04594 0.04718 0.05243 Eigenvalues --- 0.05495 0.05524 0.05529 0.05530 0.05687 Eigenvalues --- 0.05688 0.05704 0.06062 0.06496 0.06617 Eigenvalues --- 0.06746 0.07434 0.10568 0.13554 0.15200 Eigenvalues --- 0.15329 0.15903 0.15975 0.15991 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16021 0.16049 Eigenvalues --- 0.16056 0.19906 0.21629 0.21984 0.21994 Eigenvalues --- 0.22000 0.22003 0.22033 0.22049 0.22302 Eigenvalues --- 0.22690 0.23373 0.23442 0.23555 0.24357 Eigenvalues --- 0.24613 0.24968 0.25009 0.25191 0.25877 Eigenvalues --- 0.27470 0.28396 0.29248 0.29313 0.29716 Eigenvalues --- 0.30593 0.31609 0.33099 0.33142 0.34129 Eigenvalues --- 0.34295 0.34864 0.35012 0.35051 0.35073 Eigenvalues --- 0.35147 0.35171 0.35192 0.35201 0.35220 Eigenvalues --- 0.35245 0.35873 0.35911 0.35936 0.35956 Eigenvalues --- 0.35967 0.35973 0.35979 0.35994 0.36005 Eigenvalues --- 0.36009 0.36012 0.36025 0.36033 0.36078 Eigenvalues --- 0.36171 0.36660 0.37264 0.40598 0.43450 Eigenvalues --- 0.43539 0.43567 0.43584 0.43600 0.43764 Eigenvalues --- 0.44530 0.47548 0.47713 0.47764 0.47939 Eigenvalues --- 0.47988 0.48317 0.48356 0.48380 0.48427 Eigenvalues --- 0.48570 0.48586 0.51084 0.55072 0.59667 Eigenvalues --- 0.68215 0.93629 0.95018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.81208179D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47718 -0.06475 0.15427 -0.28386 -0.33028 RFO-DIIS coefs: 0.04743 Iteration 1 RMS(Cart)= 0.04416773 RMS(Int)= 0.00059149 Iteration 2 RMS(Cart)= 0.00111418 RMS(Int)= 0.00008777 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00008776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90258 -0.00005 0.00026 -0.00048 -0.00022 2.90235 R2 2.89946 -0.00021 0.00086 -0.00085 0.00002 2.89948 R3 2.90433 -0.00015 0.00131 -0.00086 0.00044 2.90477 R4 2.80715 -0.00014 0.00217 -0.00159 0.00058 2.80772 R5 2.05899 -0.00013 0.00034 -0.00031 0.00003 2.05902 R6 2.06415 -0.00007 0.00041 -0.00033 0.00008 2.06423 R7 2.06394 -0.00011 0.00032 -0.00029 0.00003 2.06397 R8 2.06508 -0.00004 0.00056 -0.00030 0.00026 2.06535 R9 2.06505 -0.00009 0.00048 -0.00040 0.00008 2.06513 R10 2.06151 -0.00005 0.00025 -0.00022 0.00004 2.06155 R11 2.06435 -0.00006 0.00051 -0.00030 0.00020 2.06455 R12 2.06423 -0.00010 0.00051 -0.00039 0.00012 2.06435 R13 2.05809 0.00007 0.00017 0.00007 0.00023 2.05832 R14 2.53270 -0.00006 0.00091 -0.00088 0.00004 2.53273 R15 1.92488 -0.00042 0.00079 -0.00080 -0.00000 1.92487 R16 2.94022 -0.00035 0.00009 -0.00103 -0.00094 2.93929 R17 2.33113 -0.00063 0.00108 -0.00094 0.00014 2.33127 R18 2.89414 -0.00036 0.00479 -0.00257 0.00222 2.89636 R19 2.81077 -0.00075 0.00421 -0.00323 0.00098 2.81175 R20 2.05648 0.00022 -0.00175 0.00085 -0.00091 2.05557 R21 2.63659 -0.00054 0.00058 -0.00133 -0.00075 2.63585 R22 2.64050 0.00003 0.00147 -0.00054 0.00093 2.64143 R23 2.63270 -0.00009 0.00107 -0.00067 0.00039 2.63309 R24 2.04464 0.00008 -0.00018 0.00028 0.00010 2.04474 R25 2.62722 -0.00020 0.00058 -0.00047 0.00010 2.62733 R26 2.04777 -0.00006 0.00037 -0.00030 0.00006 2.04783 R27 2.63144 -0.00003 0.00094 -0.00041 0.00053 2.63197 R28 2.04739 -0.00007 0.00042 -0.00031 0.00011 2.04750 R29 2.62726 -0.00027 0.00059 -0.00073 -0.00014 2.62711 R30 2.04787 -0.00007 0.00038 -0.00030 0.00009 2.04796 R31 2.04672 0.00004 0.00068 -0.00013 0.00056 2.04728 R32 2.80382 -0.00049 0.00202 -0.00219 -0.00017 2.80366 R33 2.57192 -0.00018 0.00048 -0.00076 -0.00028 2.57164 R34 2.86724 -0.00003 0.00169 -0.00089 0.00080 2.86804 R35 2.05568 0.00010 -0.00085 0.00051 -0.00034 2.05533 R36 2.05865 0.00021 -0.00087 0.00062 -0.00026 2.05839 R37 2.63720 -0.00016 0.00128 -0.00071 0.00058 2.63778 R38 2.63883 -0.00034 0.00057 -0.00079 -0.00022 2.63862 R39 2.63148 -0.00026 0.00070 -0.00075 -0.00005 2.63144 R40 2.04934 -0.00008 0.00057 -0.00034 0.00023 2.04957 R41 2.62901 -0.00018 0.00098 -0.00061 0.00036 2.62937 R42 2.04780 -0.00005 0.00036 -0.00027 0.00009 2.04789 R43 2.63254 -0.00023 0.00060 -0.00063 -0.00003 2.63251 R44 2.04756 -0.00007 0.00039 -0.00030 0.00008 2.04765 R45 2.62871 -0.00012 0.00111 -0.00063 0.00048 2.62919 R46 2.04788 -0.00007 0.00038 -0.00030 0.00008 2.04796 R47 2.04595 -0.00014 -0.00000 -0.00010 -0.00011 2.04584 R48 2.83960 0.00006 -0.00061 -0.00004 -0.00065 2.83895 R49 2.33850 -0.00074 0.00196 -0.00116 0.00080 2.33930 R50 2.63944 -0.00012 0.00111 -0.00051 0.00061 2.64004 R51 2.63786 -0.00034 0.00102 -0.00100 0.00001 2.63787 R52 2.62633 -0.00013 0.00072 -0.00050 0.00022 2.62655 R53 2.04675 -0.00008 0.00036 -0.00031 0.00005 2.04680 R54 2.63220 -0.00021 0.00092 -0.00080 0.00011 2.63232 R55 2.04712 -0.00004 0.00030 -0.00020 0.00009 2.04722 R56 2.63014 -0.00019 0.00093 -0.00063 0.00030 2.63045 R57 2.04733 -0.00006 0.00038 -0.00029 0.00009 2.04742 R58 2.62954 -0.00009 0.00068 -0.00047 0.00021 2.62975 R59 2.04707 -0.00004 0.00028 -0.00023 0.00005 2.04712 R60 2.04687 -0.00003 0.00041 -0.00022 0.00018 2.04706 A1 1.91525 -0.00010 -0.00016 0.00008 -0.00008 1.91517 A2 1.93139 -0.00004 0.00001 -0.00024 -0.00023 1.93116 A3 1.92530 0.00015 -0.00100 -0.00006 -0.00106 1.92424 A4 1.91274 0.00013 -0.00045 0.00074 0.00030 1.91304 A5 1.85133 -0.00000 -0.00047 0.00049 0.00001 1.85134 A6 1.92620 -0.00014 0.00204 -0.00096 0.00108 1.92728 A7 1.93867 -0.00004 0.00104 -0.00069 0.00035 1.93902 A8 1.91488 -0.00001 -0.00068 0.00017 -0.00051 1.91438 A9 1.93114 -0.00005 0.00062 -0.00039 0.00022 1.93136 A10 1.89223 0.00005 -0.00060 0.00052 -0.00008 1.89216 A11 1.89860 0.00005 0.00000 0.00010 0.00010 1.89870 A12 1.88712 0.00001 -0.00045 0.00035 -0.00010 1.88702 A13 1.93828 -0.00001 0.00046 -0.00020 0.00026 1.93854 A14 1.93927 -0.00007 0.00043 -0.00046 -0.00003 1.93923 A15 1.91743 0.00001 -0.00043 0.00012 -0.00031 1.91712 A16 1.89389 0.00003 -0.00013 0.00014 0.00000 1.89389 A17 1.88667 0.00000 -0.00046 0.00012 -0.00034 1.88633 A18 1.88673 0.00004 0.00011 0.00031 0.00042 1.88716 A19 1.93048 0.00001 0.00034 -0.00004 0.00030 1.93078 A20 1.91444 0.00002 -0.00020 0.00011 -0.00009 1.91435 A21 1.93968 -0.00013 0.00091 -0.00107 -0.00016 1.93952 A22 1.88654 0.00001 -0.00067 0.00050 -0.00016 1.88637 A23 1.89732 0.00006 -0.00041 0.00039 -0.00002 1.89729 A24 1.89421 0.00003 -0.00003 0.00016 0.00013 1.89434 A25 2.21323 0.00005 0.00084 -0.00088 -0.00091 2.21232 A26 2.06226 -0.00015 0.00100 -0.00028 -0.00016 2.06210 A27 2.00749 0.00010 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-0.00516 0.00192 -0.07865 D126 0.02489 0.00005 -0.00411 0.00264 -0.00147 0.02343 D127 -3.11904 0.00002 -0.00106 0.00162 0.00057 -3.11847 D128 -3.04064 -0.00003 -0.00309 0.00307 -0.00006 -3.04070 D129 0.07554 0.00001 -0.00630 0.00455 -0.00179 0.07375 D130 -0.00612 -0.00006 0.00473 -0.00366 0.00107 -0.00504 D131 3.11007 -0.00002 0.00152 -0.00219 -0.00065 3.10941 D132 -0.02323 -0.00002 0.00151 -0.00032 0.00118 -0.02205 D133 3.12587 -0.00002 0.00163 -0.00065 0.00098 3.12685 D134 3.12072 0.00001 -0.00155 0.00070 -0.00087 3.11985 D135 -0.01337 0.00002 -0.00143 0.00037 -0.00107 -0.01444 D136 0.00264 -0.00000 0.00050 -0.00099 -0.00049 0.00215 D137 -3.13213 -0.00000 -0.00039 -0.00055 -0.00093 -3.13306 D138 3.13669 -0.00001 0.00038 -0.00066 -0.00029 3.13641 D139 0.00193 -0.00001 -0.00052 -0.00021 -0.00073 0.00119 D140 0.01613 -0.00000 0.00012 -0.00003 0.00010 0.01623 D141 -3.12345 -0.00001 -0.00020 0.00035 0.00014 -3.12331 D142 -3.13229 -0.00000 0.00102 -0.00047 0.00055 -3.13174 D143 0.01132 -0.00001 0.00069 -0.00010 0.00058 0.01190 D144 -0.01435 0.00004 -0.00276 0.00237 -0.00040 -0.01475 D145 -3.13080 0.00000 0.00040 0.00093 0.00132 -3.12948 D146 3.12524 0.00004 -0.00244 0.00200 -0.00044 3.12480 D147 0.00879 0.00000 0.00073 0.00056 0.00128 0.01007 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.268709 0.001800 NO RMS Displacement 0.044392 0.001200 NO Predicted change in Energy=-8.341772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270438 2.716290 1.204328 2 6 0 -1.515165 3.919416 0.620447 3 1 0 -1.682571 4.004309 -0.452853 4 1 0 -1.862376 4.838661 1.097572 5 1 0 -0.442328 3.826353 0.802843 6 6 0 -1.977519 2.599893 2.705942 7 1 0 -2.496685 1.742805 3.142261 8 1 0 -0.906274 2.487372 2.890419 9 1 0 -2.317845 3.499656 3.220452 10 6 0 -3.784175 2.867824 0.984245 11 1 0 -4.322469 2.020468 1.415301 12 1 0 -4.137781 3.778388 1.473315 13 1 0 -4.022354 2.929778 -0.076806 14 7 0 -1.780993 1.454749 0.590721 15 6 0 -1.828794 1.122753 -0.706894 16 6 0 -1.263759 -0.271821 -1.100823 17 6 0 -2.237405 -1.424153 -0.830112 18 6 0 -3.531938 -1.212089 -0.356018 19 6 0 -4.417763 -2.276677 -0.202879 20 6 0 -4.023918 -3.570826 -0.523906 21 6 0 -2.736945 -3.791516 -1.008502 22 6 0 -1.856671 -2.726866 -1.164441 23 1 0 -0.862880 -2.916344 -1.551964 24 1 0 -2.417525 -4.793463 -1.270320 25 1 0 -4.712145 -4.398808 -0.402471 26 1 0 -5.416969 -2.088857 0.172148 27 1 0 -3.864254 -0.215681 -0.096155 28 7 0 0.129466 -0.564490 -0.668201 29 6 0 1.208188 -0.426330 -1.677374 30 6 0 2.174107 0.724992 -1.465526 31 6 0 3.537970 0.513992 -1.674714 32 6 0 4.449917 1.558698 -1.548273 33 6 0 4.007842 2.831620 -1.201515 34 6 0 2.648976 3.051643 -0.987749 35 6 0 1.740047 2.006861 -1.121948 36 1 0 0.687670 2.198477 -0.955093 37 1 0 2.294497 4.039737 -0.718514 38 1 0 4.715070 3.645816 -1.096480 39 1 0 5.505135 1.374091 -1.712067 40 1 0 3.892390 -0.477086 -1.936393 41 1 0 1.774103 -1.352880 -1.742165 42 1 0 0.711707 -0.308425 -2.639705 43 6 0 0.390519 -0.935479 0.614818 44 6 0 1.749524 -1.463237 0.977448 45 6 0 2.468879 -0.801810 1.975843 46 6 0 3.688748 -1.306076 2.411148 47 6 0 4.187872 -2.489345 1.871619 48 6 0 3.463059 -3.164231 0.893477 49 6 0 2.252028 -2.649696 0.440467 50 1 0 1.692630 -3.190858 -0.312966 51 1 0 3.837715 -4.093742 0.482186 52 1 0 5.134963 -2.886800 2.216452 53 1 0 4.246183 -0.779080 3.176111 54 1 0 2.070493 0.107383 2.409206 55 8 0 -0.466957 -0.857392 1.504224 56 1 0 -1.197148 -0.185790 -2.183130 57 8 0 -2.291002 1.833518 -1.603040 58 1 0 -1.415721 0.730709 1.207070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1891402 0.1351661 0.1012698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2950.0692475138 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.09D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.29D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000571 -0.000608 -0.000985 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3652 2795. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3152 1536. Error on total polarization charges = 0.02354 SCF Done: E(RB3LYP) = -1267.99630218 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143544 -0.000200462 -0.000217255 2 6 0.000093241 0.000310606 0.000188425 3 1 -0.000237812 -0.000054465 -0.000067312 4 1 -0.000039520 -0.000119440 -0.000033602 5 1 -0.000001953 0.000080223 -0.000121076 6 6 0.000065168 -0.000045762 0.000141028 7 1 0.000047178 0.000025219 0.000093113 8 1 0.000117481 0.000095186 -0.000087363 9 1 0.000013443 -0.000049824 -0.000023557 10 6 -0.000133540 -0.000151394 -0.000123691 11 1 -0.000012584 0.000018591 0.000120627 12 1 0.000122439 -0.000092469 -0.000029337 13 1 0.000064859 -0.000054133 0.000096169 14 7 -0.000137743 -0.000224560 -0.000269709 15 6 0.000326457 -0.000241802 0.001435375 16 6 -0.000005020 0.000219195 -0.001317934 17 6 0.000028364 -0.000223834 0.000026642 18 6 -0.000111949 -0.000266767 0.000194234 19 6 0.000066709 -0.000245305 -0.000088116 20 6 0.000043330 0.000176173 0.000201329 21 6 -0.000143574 0.000107637 0.000192144 22 6 -0.000031450 -0.000166970 -0.000116335 23 1 0.000024717 0.000076189 0.000010987 24 1 0.000008297 0.000110817 0.000009519 25 1 -0.000067828 0.000010043 0.000100151 26 1 0.000027892 -0.000074054 0.000035965 27 1 0.000015210 -0.000047140 0.000096915 28 7 -0.000055474 -0.000102133 0.000630448 29 6 -0.000526190 0.000519561 -0.000184013 30 6 -0.000150414 0.000023793 0.000245142 31 6 0.000277785 0.000116380 0.000188005 32 6 -0.000051311 0.000116059 -0.000208839 33 6 0.000107866 0.000097400 -0.000165396 34 6 0.000022219 -0.000348713 -0.000010782 35 6 0.000070763 -0.000007592 -0.000044003 36 1 -0.000018993 -0.000184219 -0.000061662 37 1 0.000030767 -0.000091984 -0.000012540 38 1 0.000013465 -0.000034724 -0.000100359 39 1 0.000009830 0.000084972 -0.000029596 40 1 -0.000123108 0.000113879 0.000019511 41 1 -0.000015369 -0.000021859 -0.000417784 42 1 0.000311348 0.000374822 0.000179828 43 6 -0.000308769 0.001401148 -0.001398402 44 6 -0.000616947 -0.000103257 0.000945433 45 6 -0.000005605 -0.000391484 -0.000275585 46 6 0.000180642 -0.000037282 -0.000016642 47 6 0.000136682 0.000142839 -0.000074994 48 6 -0.000163455 0.000177979 0.000199111 49 6 -0.000147220 0.000153683 -0.000453631 50 1 0.000021810 0.000109573 0.000093898 51 1 -0.000010388 0.000039618 0.000058677 52 1 0.000019878 0.000088548 -0.000055330 53 1 0.000053213 -0.000033709 -0.000035217 54 1 0.000073664 -0.000107400 0.000067109 55 8 0.000930084 -0.000709950 0.000521531 56 1 0.000426593 -0.000247354 0.000192783 57 8 -0.000608098 -0.000405564 -0.000506846 58 1 0.000116467 0.000295471 0.000262808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435375 RMS 0.000303740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447712 RMS 0.000246210 Search for a local minimum. Step number 11 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -4.50D-05 DEPred=-8.34D-05 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.2123D+00 6.2134D-01 Trust test= 5.39D-01 RLast= 2.07D-01 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00206 0.00346 0.00354 0.00405 0.00616 Eigenvalues --- 0.00710 0.00839 0.00882 0.00927 0.01309 Eigenvalues --- 0.01473 0.01526 0.01628 0.01665 0.01915 Eigenvalues --- 0.02193 0.02247 0.02258 0.02269 0.02272 Eigenvalues --- 0.02278 0.02279 0.02287 0.02293 0.02293 Eigenvalues --- 0.02294 0.02295 0.02297 0.02300 0.02300 Eigenvalues --- 0.02301 0.02303 0.02303 0.02305 0.02306 Eigenvalues --- 0.02307 0.02309 0.02311 0.02316 0.02686 Eigenvalues --- 0.03612 0.03714 0.04590 0.04712 0.05237 Eigenvalues --- 0.05477 0.05522 0.05526 0.05528 0.05688 Eigenvalues --- 0.05691 0.05705 0.06045 0.06485 0.06627 Eigenvalues --- 0.06830 0.07435 0.10579 0.13555 0.15200 Eigenvalues --- 0.15324 0.15833 0.15970 0.15991 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16013 0.16019 0.16039 Eigenvalues --- 0.16046 0.19774 0.21709 0.21983 0.21994 Eigenvalues --- 0.22000 0.22006 0.22025 0.22055 0.22273 Eigenvalues --- 0.22629 0.23369 0.23447 0.23532 0.24354 Eigenvalues --- 0.24588 0.24987 0.25012 0.25312 0.25697 Eigenvalues --- 0.27467 0.28465 0.29250 0.29310 0.29720 Eigenvalues --- 0.30624 0.31622 0.33116 0.33165 0.34130 Eigenvalues --- 0.34288 0.34792 0.35001 0.35048 0.35073 Eigenvalues --- 0.35106 0.35158 0.35186 0.35200 0.35205 Eigenvalues --- 0.35233 0.35868 0.35895 0.35934 0.35957 Eigenvalues --- 0.35965 0.35972 0.35979 0.35992 0.36005 Eigenvalues --- 0.36009 0.36012 0.36024 0.36032 0.36063 Eigenvalues --- 0.36154 0.36588 0.37289 0.40155 0.43451 Eigenvalues --- 0.43539 0.43565 0.43587 0.43601 0.43749 Eigenvalues --- 0.44521 0.47535 0.47720 0.47758 0.47938 Eigenvalues --- 0.47986 0.48316 0.48353 0.48377 0.48423 Eigenvalues --- 0.48570 0.48577 0.50555 0.54811 0.59379 Eigenvalues --- 0.65752 0.92898 0.95007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-7.13667992D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00849 -0.39038 0.31630 0.20198 -0.10703 RFO-DIIS coefs: -0.09999 0.07063 Iteration 1 RMS(Cart)= 0.02077794 RMS(Int)= 0.00007570 Iteration 2 RMS(Cart)= 0.00014649 RMS(Int)= 0.00001580 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90235 -0.00004 0.00027 -0.00011 0.00016 2.90251 R2 2.89948 -0.00025 0.00005 -0.00052 -0.00047 2.89901 R3 2.90477 -0.00023 0.00009 -0.00043 -0.00034 2.90443 R4 2.80772 -0.00021 0.00017 -0.00064 -0.00047 2.80725 R5 2.05902 -0.00025 0.00001 -0.00038 -0.00036 2.05866 R6 2.06423 -0.00010 0.00003 -0.00022 -0.00018 2.06405 R7 2.06397 -0.00013 0.00003 -0.00023 -0.00021 2.06376 R8 2.06535 -0.00010 0.00001 -0.00022 -0.00020 2.06514 R9 2.06513 -0.00016 0.00007 -0.00031 -0.00024 2.06489 R10 2.06155 -0.00006 0.00001 -0.00013 -0.00012 2.06143 R11 2.06455 -0.00011 0.00001 -0.00022 -0.00021 2.06434 R12 2.06435 -0.00014 0.00001 -0.00027 -0.00026 2.06410 R13 2.05832 0.00006 -0.00002 0.00003 0.00001 2.05833 R14 2.53273 0.00003 0.00027 -0.00004 0.00023 2.53296 R15 1.92487 -0.00037 -0.00020 -0.00043 -0.00063 1.92424 R16 2.93929 -0.00039 0.00064 -0.00059 0.00004 2.93933 R17 2.33127 -0.00084 0.00004 -0.00073 -0.00069 2.33058 R18 2.89636 -0.00062 -0.00010 -0.00135 -0.00145 2.89492 R19 2.81175 -0.00126 0.00071 -0.00191 -0.00120 2.81055 R20 2.05557 0.00048 -0.00005 0.00092 0.00086 2.05644 R21 2.63585 -0.00053 0.00040 -0.00079 -0.00039 2.63546 R22 2.64143 -0.00013 -0.00009 -0.00032 -0.00041 2.64101 R23 2.63309 -0.00014 0.00003 -0.00031 -0.00027 2.63282 R24 2.04474 -0.00001 -0.00003 0.00000 -0.00002 2.04472 R25 2.62733 -0.00035 0.00006 -0.00043 -0.00037 2.62696 R26 2.04783 -0.00009 0.00005 -0.00017 -0.00013 2.04770 R27 2.63197 -0.00015 -0.00001 -0.00027 -0.00027 2.63170 R28 2.04750 -0.00010 0.00003 -0.00020 -0.00016 2.04734 R29 2.62711 -0.00032 0.00014 -0.00045 -0.00031 2.62680 R30 2.04796 -0.00010 0.00003 -0.00019 -0.00016 2.04780 R31 2.04728 -0.00005 -0.00007 -0.00019 -0.00026 2.04702 R32 2.80366 -0.00083 0.00054 -0.00157 -0.00103 2.80263 R33 2.57164 -0.00024 0.00017 -0.00024 -0.00007 2.57157 R34 2.86804 -0.00023 -0.00004 -0.00033 -0.00038 2.86767 R35 2.05533 0.00011 0.00027 0.00024 0.00051 2.05584 R36 2.05839 0.00039 -0.00015 0.00069 0.00054 2.05893 R37 2.63778 -0.00025 -0.00010 -0.00036 -0.00046 2.63732 R38 2.63862 -0.00044 0.00022 -0.00058 -0.00036 2.63826 R39 2.63144 -0.00034 0.00014 -0.00050 -0.00036 2.63108 R40 2.04957 -0.00014 -0.00000 -0.00023 -0.00024 2.04933 R41 2.62937 -0.00026 0.00004 -0.00038 -0.00035 2.62902 R42 2.04789 -0.00009 0.00003 -0.00017 -0.00014 2.04775 R43 2.63251 -0.00033 0.00014 -0.00048 -0.00035 2.63216 R44 2.04765 -0.00010 0.00004 -0.00019 -0.00016 2.04749 R45 2.62919 -0.00021 -0.00001 -0.00032 -0.00033 2.62886 R46 2.04796 -0.00009 0.00004 -0.00018 -0.00014 2.04782 R47 2.04584 -0.00011 0.00005 -0.00022 -0.00016 2.04568 R48 2.83895 0.00030 0.00012 0.00056 0.00068 2.83963 R49 2.33930 -0.00125 -0.00015 -0.00089 -0.00104 2.33826 R50 2.64004 -0.00029 -0.00012 -0.00034 -0.00046 2.63958 R51 2.63787 -0.00033 0.00013 -0.00044 -0.00032 2.63756 R52 2.62655 -0.00021 0.00004 -0.00032 -0.00028 2.62627 R53 2.04680 -0.00011 0.00004 -0.00020 -0.00015 2.04665 R54 2.63232 -0.00029 0.00018 -0.00050 -0.00032 2.63200 R55 2.04722 -0.00007 0.00003 -0.00014 -0.00011 2.04711 R56 2.63045 -0.00033 0.00002 -0.00044 -0.00043 2.63002 R57 2.04742 -0.00010 0.00003 -0.00019 -0.00016 2.04727 R58 2.62975 -0.00018 0.00010 -0.00030 -0.00020 2.62955 R59 2.04712 -0.00006 0.00005 -0.00012 -0.00008 2.04704 R60 2.04706 -0.00004 0.00004 -0.00009 -0.00005 2.04700 A1 1.91517 -0.00020 -0.00009 -0.00046 -0.00056 1.91461 A2 1.93116 -0.00002 0.00002 -0.00011 -0.00009 1.93107 A3 1.92424 0.00028 0.00060 0.00107 0.00167 1.92591 A4 1.91304 0.00021 -0.00011 0.00040 0.00029 1.91333 A5 1.85134 -0.00001 -0.00015 0.00003 -0.00012 1.85122 A6 1.92728 -0.00026 -0.00027 -0.00093 -0.00120 1.92608 A7 1.93902 -0.00003 0.00002 -0.00017 -0.00015 1.93887 A8 1.91438 -0.00002 0.00008 0.00004 0.00012 1.91449 A9 1.93136 -0.00009 -0.00005 -0.00042 -0.00048 1.93089 A10 1.89216 0.00007 0.00000 0.00045 0.00046 1.89261 A11 1.89870 0.00006 -0.00004 0.00016 0.00013 1.89883 A12 1.88702 0.00002 -0.00001 -0.00004 -0.00006 1.88697 A13 1.93854 -0.00002 -0.00001 -0.00017 -0.00018 1.93836 A14 1.93923 -0.00009 0.00006 -0.00039 -0.00033 1.93890 A15 1.91712 0.00004 0.00004 0.00024 0.00027 1.91740 A16 1.89389 0.00004 -0.00005 0.00005 -0.00001 1.89388 A17 1.88633 -0.00000 0.00009 0.00008 0.00017 1.88650 A18 1.88716 0.00003 -0.00013 0.00023 0.00009 1.88725 A19 1.93078 -0.00000 -0.00001 0.00001 -0.00001 1.93077 A20 1.91435 0.00008 -0.00002 0.00031 0.00029 1.91464 A21 1.93952 -0.00017 0.00010 -0.00075 -0.00065 1.93887 A22 1.88637 -0.00001 0.00002 0.00018 0.00020 1.88658 A23 1.89729 0.00009 -0.00002 0.00031 0.00030 1.89759 A24 1.89434 0.00001 -0.00008 -0.00003 -0.00011 1.89423 A25 2.21232 0.00020 0.00061 0.00030 0.00107 2.21339 A26 2.06210 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0.00047 -0.00244 -0.00197 -0.08062 D126 0.02343 0.00008 -0.00054 0.00154 0.00100 0.02443 D127 -3.11847 0.00001 -0.00084 0.00014 -0.00069 -3.11916 D128 -3.04070 -0.00006 -0.00081 0.00036 -0.00046 -3.04116 D129 0.07375 0.00004 -0.00040 0.00278 0.00238 0.07613 D130 -0.00504 -0.00008 0.00063 -0.00208 -0.00145 -0.00649 D131 3.10941 0.00002 0.00105 0.00034 0.00139 3.11080 D132 -0.02205 -0.00005 0.00004 -0.00045 -0.00041 -0.02246 D133 3.12685 -0.00003 0.00015 -0.00056 -0.00041 3.12644 D134 3.11985 0.00003 0.00035 0.00095 0.00129 3.12115 D135 -0.01444 0.00004 0.00045 0.00084 0.00129 -0.01314 D136 0.00215 0.00001 0.00036 -0.00010 0.00026 0.00241 D137 -3.13306 0.00002 0.00009 -0.00004 0.00005 -3.13302 D138 3.13641 0.00000 0.00025 0.00001 0.00026 3.13667 D139 0.00119 0.00000 -0.00001 0.00006 0.00005 0.00124 D140 0.01623 -0.00001 -0.00026 -0.00044 -0.00070 0.01553 D141 -3.12331 -0.00003 -0.00046 -0.00047 -0.00093 -3.12424 D142 -3.13174 -0.00001 0.00001 -0.00050 -0.00049 -3.13223 D143 0.01190 -0.00003 -0.00019 -0.00053 -0.00072 0.01118 D144 -0.01475 0.00004 -0.00024 0.00154 0.00130 -0.01345 D145 -3.12948 -0.00005 -0.00065 -0.00084 -0.00150 -3.13098 D146 3.12480 0.00006 -0.00004 0.00157 0.00153 3.12633 D147 0.01007 -0.00004 -0.00045 -0.00081 -0.00127 0.00880 Item Value Threshold Converged? Maximum Force 0.001448 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.096844 0.001800 NO RMS Displacement 0.020788 0.001200 NO Predicted change in Energy=-2.872241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294192 2.706867 1.199377 2 6 0 -1.531848 3.915665 0.636558 3 1 0 -1.684363 4.009608 -0.438011 4 1 0 -1.886008 4.830391 1.117028 5 1 0 -0.461745 3.821267 0.833130 6 6 0 -2.023364 2.579559 2.703995 7 1 0 -2.548376 1.719048 3.126078 8 1 0 -0.954971 2.465902 2.902973 9 1 0 -2.371421 3.475273 3.220257 10 6 0 -3.804453 2.858352 0.957701 11 1 0 -4.348281 2.008385 1.376204 12 1 0 -4.166228 3.766091 1.445745 13 1 0 -4.026246 2.925611 -0.106579 14 7 0 -1.795940 1.449871 0.584138 15 6 0 -1.828736 1.123705 -0.715544 16 6 0 -1.263313 -0.271424 -1.107038 17 6 0 -2.232123 -1.426264 -0.834021 18 6 0 -3.534053 -1.213947 -0.381384 19 6 0 -4.416683 -2.280594 -0.225466 20 6 0 -4.011612 -3.577024 -0.521504 21 6 0 -2.716710 -3.798103 -0.983874 22 6 0 -1.839723 -2.731471 -1.143284 23 1 0 -0.839391 -2.921184 -1.513072 24 1 0 -2.388633 -4.802139 -1.225893 25 1 0 -4.697066 -4.406749 -0.397093 26 1 0 -5.422173 -2.092654 0.132102 27 1 0 -3.874503 -0.215264 -0.141612 28 7 0 0.129547 -0.555987 -0.670047 29 6 0 1.207601 -0.419308 -1.679334 30 6 0 2.183883 0.722116 -1.462908 31 6 0 3.545484 0.501626 -1.675394 32 6 0 4.465325 1.538727 -1.545655 33 6 0 4.033328 2.813362 -1.193274 34 6 0 2.676637 3.042782 -0.976792 35 6 0 1.759699 2.005651 -1.114023 36 1 0 0.708884 2.203764 -0.945491 37 1 0 2.330193 4.032486 -0.703340 38 1 0 4.746866 3.621582 -1.085649 39 1 0 5.518859 1.347032 -1.711646 40 1 0 3.891942 -0.491113 -1.940897 41 1 0 1.763776 -1.351434 -1.752472 42 1 0 0.709860 -0.288188 -2.639623 43 6 0 0.387334 -0.924141 0.614411 44 6 0 1.747496 -1.446812 0.981531 45 6 0 2.463775 -0.785050 1.981574 46 6 0 3.683631 -1.287549 2.418475 47 6 0 4.185439 -2.469594 1.879189 48 6 0 3.463564 -3.144917 0.899498 49 6 0 2.252255 -2.632429 0.445242 50 1 0 1.695432 -3.172953 -0.310513 51 1 0 3.840888 -4.073121 0.487804 52 1 0 5.132536 -2.865659 2.225345 53 1 0 4.239086 -0.760178 3.184536 54 1 0 2.063944 0.123875 2.413966 55 8 0 -0.473843 -0.850850 1.499873 56 1 0 -1.194480 -0.188833 -2.189934 57 8 0 -2.280473 1.837974 -1.613738 58 1 0 -1.430960 0.726258 1.200611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1899549 0.1347936 0.1012692 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2950.5892322617 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.09D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.24D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.000659 0.001679 -0.000739 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46381872. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2752 2369. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3043 2625. Error on total polarization charges = 0.02349 SCF Done: E(RB3LYP) = -1267.99633446 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059226 -0.000044527 -0.000195314 2 6 0.000089206 0.000107026 0.000037084 3 1 -0.000076260 -0.000042678 -0.000027101 4 1 -0.000024814 -0.000053458 -0.000030574 5 1 0.000026522 -0.000015757 -0.000013604 6 6 0.000027161 -0.000045587 0.000078460 7 1 0.000000550 0.000016938 0.000037041 8 1 0.000049597 0.000038934 -0.000025847 9 1 0.000001591 -0.000015081 -0.000012635 10 6 -0.000066376 -0.000086977 -0.000054042 11 1 -0.000013403 0.000011984 0.000056644 12 1 0.000066548 -0.000022593 -0.000014235 13 1 0.000050110 -0.000020940 0.000055999 14 7 0.000017758 -0.000124182 0.000123908 15 6 0.000154251 -0.000224803 0.000731232 16 6 0.000018788 0.000165100 -0.000836889 17 6 -0.000097856 -0.000008652 -0.000000528 18 6 -0.000013529 -0.000140839 0.000141311 19 6 0.000031647 -0.000125032 -0.000091255 20 6 -0.000006610 0.000118840 0.000076752 21 6 -0.000033147 0.000025980 0.000133520 22 6 -0.000000595 -0.000124353 -0.000070334 23 1 0.000124124 -0.000006109 -0.000030959 24 1 0.000002448 0.000047771 -0.000003949 25 1 -0.000035636 0.000000940 0.000041310 26 1 0.000005952 -0.000032366 0.000013337 27 1 -0.000007432 -0.000012185 0.000043427 28 7 -0.000051309 0.000028332 0.000567167 29 6 -0.000341335 0.000058951 -0.000135184 30 6 -0.000141132 0.000099375 0.000044355 31 6 0.000170545 0.000016097 0.000067948 32 6 0.000001484 0.000034259 -0.000108414 33 6 0.000038450 0.000079038 -0.000069486 34 6 0.000014098 -0.000146287 0.000022496 35 6 0.000016379 -0.000022700 -0.000053781 36 1 -0.000051990 -0.000022885 -0.000109982 37 1 0.000011765 -0.000024293 -0.000020232 38 1 0.000008542 -0.000015437 -0.000042055 39 1 0.000007339 0.000032449 -0.000010329 40 1 -0.000067617 0.000040735 0.000005548 41 1 0.000098277 -0.000031869 -0.000096575 42 1 0.000096249 0.000178679 0.000145526 43 6 -0.000097900 0.000539294 -0.000902918 44 6 -0.000351029 0.000020676 0.000653911 45 6 0.000042310 -0.000190079 -0.000163208 46 6 0.000072147 -0.000012160 0.000000617 47 6 0.000078016 0.000056004 -0.000031367 48 6 -0.000074613 0.000059407 0.000067842 49 6 -0.000031375 0.000091128 -0.000247759 50 1 -0.000062955 0.000088209 0.000007443 51 1 -0.000007636 0.000013175 0.000022011 52 1 0.000003916 0.000037809 -0.000027013 53 1 0.000020881 -0.000013626 -0.000011868 54 1 0.000029057 -0.000039419 0.000043701 55 8 0.000417099 -0.000376429 0.000298748 56 1 0.000127371 -0.000033906 0.000111591 57 8 -0.000254362 -0.000064396 -0.000224066 58 1 0.000047959 0.000132475 0.000032574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902918 RMS 0.000165504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708663 RMS 0.000131438 Search for a local minimum. Step number 12 out of a maximum of 319 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= -3.23D-05 DEPred=-2.87D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 1.2123D+00 2.2604D-01 Trust test= 1.12D+00 RLast= 7.53D-02 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00179 0.00338 0.00350 0.00403 0.00476 Eigenvalues --- 0.00710 0.00747 0.00843 0.00926 0.01335 Eigenvalues --- 0.01442 0.01605 0.01661 0.01853 0.02066 Eigenvalues --- 0.02195 0.02234 0.02257 0.02269 0.02272 Eigenvalues --- 0.02277 0.02284 0.02290 0.02293 0.02293 Eigenvalues --- 0.02294 0.02297 0.02299 0.02300 0.02301 Eigenvalues --- 0.02303 0.02304 0.02305 0.02306 0.02307 Eigenvalues --- 0.02309 0.02310 0.02313 0.02356 0.02712 Eigenvalues --- 0.03616 0.04124 0.04613 0.04723 0.05233 Eigenvalues --- 0.05509 0.05520 0.05525 0.05541 0.05688 Eigenvalues --- 0.05693 0.05702 0.06082 0.06511 0.06657 Eigenvalues --- 0.06892 0.07776 0.10636 0.13552 0.15050 Eigenvalues --- 0.15313 0.15586 0.15958 0.15989 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16037 Eigenvalues --- 0.16052 0.19271 0.21788 0.21992 0.21995 Eigenvalues --- 0.21998 0.22001 0.22023 0.22090 0.22274 Eigenvalues --- 0.23304 0.23343 0.23458 0.23767 0.24213 Eigenvalues --- 0.24667 0.24778 0.25016 0.25634 0.26970 Eigenvalues --- 0.28170 0.28842 0.29231 0.29400 0.29764 Eigenvalues --- 0.30668 0.31948 0.33119 0.33159 0.34095 Eigenvalues --- 0.34298 0.34877 0.35032 0.35052 0.35073 Eigenvalues --- 0.35140 0.35178 0.35194 0.35200 0.35214 Eigenvalues --- 0.35262 0.35859 0.35898 0.35937 0.35955 Eigenvalues --- 0.35962 0.35972 0.35979 0.35989 0.36005 Eigenvalues --- 0.36009 0.36012 0.36025 0.36033 0.36084 Eigenvalues --- 0.36229 0.36790 0.37210 0.39835 0.43449 Eigenvalues --- 0.43530 0.43565 0.43578 0.43601 0.43763 Eigenvalues --- 0.44634 0.47542 0.47712 0.47780 0.47949 Eigenvalues --- 0.47982 0.48268 0.48324 0.48376 0.48437 Eigenvalues --- 0.48570 0.48580 0.49952 0.54902 0.59172 Eigenvalues --- 0.62948 0.90768 0.95098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.08948350D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.08668 0.27548 -2.00000 0.22176 0.05809 RFO-DIIS coefs: 0.19738 0.18046 -0.01985 Iteration 1 RMS(Cart)= 0.02433384 RMS(Int)= 0.00021070 Iteration 2 RMS(Cart)= 0.00035547 RMS(Int)= 0.00006668 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90251 -0.00003 -0.00024 0.00047 0.00023 2.90275 R2 2.89901 -0.00008 -0.00121 0.00054 -0.00067 2.89834 R3 2.90443 -0.00010 -0.00090 0.00055 -0.00035 2.90408 R4 2.80725 -0.00021 -0.00152 0.00103 -0.00048 2.80677 R5 2.05866 -0.00008 -0.00067 0.00003 -0.00063 2.05803 R6 2.06405 -0.00004 -0.00045 0.00022 -0.00023 2.06382 R7 2.06376 -0.00001 -0.00050 0.00033 -0.00017 2.06359 R8 2.06514 -0.00004 -0.00040 0.00024 -0.00015 2.06499 R9 2.06489 -0.00006 -0.00058 0.00025 -0.00033 2.06456 R10 2.06143 -0.00002 -0.00030 0.00017 -0.00013 2.06129 R11 2.06434 -0.00005 -0.00043 0.00018 -0.00024 2.06409 R12 2.06410 -0.00005 -0.00057 0.00025 -0.00032 2.06378 R13 2.05833 0.00005 0.00012 0.00016 0.00028 2.05862 R14 2.53296 -0.00016 -0.00034 0.00083 0.00048 2.53345 R15 1.92424 -0.00013 -0.00131 0.00020 -0.00111 1.92314 R16 2.93933 -0.00024 -0.00094 -0.00002 -0.00096 2.93838 R17 2.33058 -0.00029 -0.00152 0.00054 -0.00098 2.32959 R18 2.89492 -0.00024 -0.00284 0.00154 -0.00130 2.89362 R19 2.81055 -0.00040 -0.00348 0.00272 -0.00076 2.80979 R20 2.05644 0.00016 0.00148 -0.00060 0.00088 2.05731 R21 2.63546 -0.00025 -0.00172 0.00060 -0.00112 2.63434 R22 2.64101 0.00007 -0.00055 0.00062 0.00006 2.64108 R23 2.63282 -0.00002 -0.00070 0.00064 -0.00005 2.63276 R24 2.04472 0.00001 0.00018 -0.00013 0.00006 2.04477 R25 2.62696 -0.00018 -0.00080 0.00015 -0.00065 2.62631 R26 2.04770 -0.00004 -0.00037 0.00022 -0.00015 2.04756 R27 2.63170 -0.00003 -0.00048 0.00045 -0.00002 2.63168 R28 2.04734 -0.00004 -0.00040 0.00020 -0.00019 2.04715 R29 2.62680 -0.00016 -0.00098 0.00038 -0.00060 2.62620 R30 2.04780 -0.00004 -0.00039 0.00020 -0.00019 2.04761 R31 2.04702 0.00001 -0.00022 0.00010 -0.00012 2.04690 R32 2.80263 -0.00047 -0.00299 0.00088 -0.00211 2.80051 R33 2.57157 -0.00004 -0.00063 0.00025 -0.00037 2.57120 R34 2.86767 -0.00025 -0.00070 -0.00013 -0.00084 2.86683 R35 2.05584 0.00005 0.00082 -0.00009 0.00073 2.05658 R36 2.05893 0.00014 0.00111 -0.00039 0.00072 2.05965 R37 2.63732 -0.00012 -0.00086 0.00040 -0.00046 2.63685 R38 2.63826 -0.00020 -0.00114 0.00040 -0.00074 2.63752 R39 2.63108 -0.00014 -0.00103 0.00049 -0.00054 2.63053 R40 2.04933 -0.00005 -0.00047 0.00023 -0.00024 2.04910 R41 2.62902 -0.00004 -0.00080 0.00063 -0.00017 2.62885 R42 2.04775 -0.00003 -0.00035 0.00021 -0.00015 2.04760 R43 2.63216 -0.00013 -0.00095 0.00040 -0.00054 2.63161 R44 2.04749 -0.00004 -0.00040 0.00020 -0.00020 2.04729 R45 2.62886 -0.00010 -0.00070 0.00046 -0.00024 2.62862 R46 2.04782 -0.00003 -0.00038 0.00025 -0.00013 2.04768 R47 2.04568 0.00004 -0.00043 0.00042 -0.00001 2.04567 R48 2.83963 0.00012 0.00057 0.00059 0.00116 2.84079 R49 2.33826 -0.00063 -0.00185 0.00033 -0.00152 2.33674 R50 2.63958 -0.00018 -0.00071 0.00009 -0.00062 2.63896 R51 2.63756 -0.00018 -0.00113 0.00069 -0.00045 2.63711 R52 2.62627 -0.00008 -0.00066 0.00039 -0.00027 2.62600 R53 2.04665 -0.00003 -0.00042 0.00026 -0.00016 2.04648 R54 2.63200 -0.00010 -0.00097 0.00064 -0.00033 2.63167 R55 2.04711 -0.00003 -0.00027 0.00016 -0.00010 2.04700 R56 2.63002 -0.00014 -0.00089 0.00032 -0.00057 2.62945 R57 2.04727 -0.00004 -0.00038 0.00019 -0.00019 2.04707 R58 2.62955 -0.00008 -0.00055 0.00040 -0.00015 2.62940 R59 2.04704 -0.00002 -0.00026 0.00020 -0.00006 2.04699 R60 2.04700 -0.00006 -0.00018 0.00013 -0.00005 2.04695 A1 1.91461 -0.00005 -0.00065 -0.00048 -0.00113 1.91348 A2 1.93107 0.00000 -0.00045 0.00030 -0.00015 1.93092 A3 1.92591 0.00002 0.00175 0.00019 0.00194 1.92785 A4 1.91333 0.00008 0.00097 0.00014 0.00112 1.91445 A5 1.85122 0.00003 0.00025 -0.00034 -0.00008 1.85114 A6 1.92608 -0.00008 -0.00184 0.00015 -0.00169 1.92439 A7 1.93887 -0.00002 -0.00060 0.00079 0.00018 1.93906 A8 1.91449 -0.00003 0.00016 -0.00052 -0.00037 1.91412 A9 1.93089 -0.00001 -0.00082 0.00020 -0.00061 1.93027 A10 1.89261 0.00005 0.00089 0.00014 0.00102 1.89364 A11 1.89883 -0.00000 0.00031 -0.00032 -0.00001 1.89882 A12 1.88697 0.00002 0.00012 -0.00031 -0.00019 1.88677 A13 1.93836 0.00002 -0.00032 0.00046 0.00014 1.93850 A14 1.93890 -0.00005 -0.00080 0.00022 -0.00058 1.93832 A15 1.91740 0.00002 0.00035 -0.00009 0.00026 1.91765 A16 1.89388 0.00001 0.00009 -0.00008 0.00002 1.89390 A17 1.88650 -0.00001 0.00019 -0.00026 -0.00006 1.88643 A18 1.88725 0.00001 0.00053 -0.00030 0.00023 1.88748 A19 1.93077 -0.00000 0.00006 0.00019 0.00025 1.93102 A20 1.91464 0.00006 0.00045 0.00017 0.00062 1.91526 A21 1.93887 -0.00009 -0.00167 0.00044 -0.00124 1.93763 A22 1.88658 -0.00001 0.00056 -0.00041 0.00015 1.88673 A23 1.89759 0.00005 0.00064 -0.00001 0.00063 1.89822 A24 1.89423 -0.00001 0.00003 -0.00041 -0.00038 1.89384 A25 2.21339 -0.00014 -0.00048 0.00051 0.00069 2.21407 A26 2.06098 0.00002 -0.00240 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D126 0.02443 0.00006 0.00290 -0.00119 0.00171 0.02614 D127 -3.11916 0.00002 0.00054 -0.00142 -0.00089 -3.12005 D128 -3.04116 -0.00001 0.00097 -0.00028 0.00071 -3.04045 D129 0.07613 -0.00000 0.00492 -0.00096 0.00397 0.08010 D130 -0.00649 -0.00005 -0.00428 0.00212 -0.00216 -0.00865 D131 3.11080 -0.00004 -0.00033 0.00144 0.00110 3.11190 D132 -0.02246 -0.00004 -0.00049 -0.00037 -0.00085 -0.02331 D133 3.12644 -0.00002 -0.00081 0.00027 -0.00054 3.12590 D134 3.12115 0.00001 0.00189 -0.00014 0.00175 3.12290 D135 -0.01314 0.00002 0.00157 0.00049 0.00206 -0.01108 D136 0.00241 0.00000 -0.00056 0.00100 0.00044 0.00285 D137 -3.13302 0.00002 -0.00060 0.00085 0.00025 -3.13277 D138 3.13667 -0.00001 -0.00024 0.00036 0.00013 3.13680 D139 0.00124 0.00001 -0.00028 0.00022 -0.00006 0.00118 D140 0.01553 0.00001 -0.00082 -0.00007 -0.00089 0.01464 D141 -3.12424 0.00001 -0.00078 -0.00045 -0.00123 -3.12547 D142 -3.13223 -0.00001 -0.00078 0.00008 -0.00070 -3.13293 D143 0.01118 -0.00001 -0.00074 -0.00030 -0.00104 0.01015 D144 -0.01345 0.00001 0.00326 -0.00150 0.00176 -0.01169 D145 -3.13098 0.00001 -0.00062 -0.00083 -0.00145 -3.13243 D146 3.12633 0.00001 0.00322 -0.00113 0.00209 3.12842 D147 0.00880 0.00001 -0.00067 -0.00046 -0.00112 0.00768 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.184783 0.001800 NO RMS Displacement 0.024308 0.001200 NO Predicted change in Energy=-3.674721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299240 2.715644 1.179954 2 6 0 -1.546059 3.929017 0.614315 3 1 0 -1.700572 4.020513 -0.459840 4 1 0 -1.905292 4.841497 1.095010 5 1 0 -0.475203 3.841620 0.809526 6 6 0 -2.027060 2.595686 2.684572 7 1 0 -2.546647 1.733764 3.110263 8 1 0 -0.957997 2.488929 2.882819 9 1 0 -2.379955 3.491173 3.197786 10 6 0 -3.810244 2.854556 0.936565 11 1 0 -4.348534 2.004915 1.362488 12 1 0 -4.178813 3.764291 1.415346 13 1 0 -4.030863 2.910680 -0.128757 14 7 0 -1.793270 1.459753 0.569391 15 6 0 -1.829914 1.124812 -0.728220 16 6 0 -1.267776 -0.273387 -1.111394 17 6 0 -2.232962 -1.428687 -0.831427 18 6 0 -3.532117 -1.216685 -0.372534 19 6 0 -4.411925 -2.284218 -0.207268 20 6 0 -4.005674 -3.580792 -0.499428 21 6 0 -2.712924 -3.801543 -0.967899 22 6 0 -1.839094 -2.734280 -1.137331 23 1 0 -0.840568 -2.923352 -1.512115 24 1 0 -2.384789 -4.806008 -1.207591 25 1 0 -4.688363 -4.411327 -0.366407 26 1 0 -5.415864 -2.096852 0.154693 27 1 0 -3.872436 -0.217123 -0.136130 28 7 0 0.124992 -0.550930 -0.670972 29 6 0 1.201106 -0.414551 -1.680727 30 6 0 2.190181 0.713405 -1.455076 31 6 0 3.545212 0.489541 -1.701682 32 6 0 4.473827 1.517767 -1.566990 33 6 0 4.057322 2.786235 -1.176154 34 6 0 2.707303 3.018341 -0.925387 35 6 0 1.781116 1.990293 -1.067467 36 1 0 0.735267 2.188758 -0.870837 37 1 0 2.373182 4.003217 -0.621177 38 1 0 4.778237 3.587128 -1.064063 39 1 0 5.522420 1.324119 -1.759397 40 1 0 3.879598 -0.498993 -1.996248 41 1 0 1.744102 -1.353496 -1.769711 42 1 0 0.701176 -0.261593 -2.637073 43 6 0 0.380314 -0.916766 0.614430 44 6 0 1.742093 -1.435838 0.983175 45 6 0 2.466030 -0.767651 1.972918 46 6 0 3.685646 -1.271531 2.408444 47 6 0 4.178783 -2.461425 1.878962 48 6 0 3.448896 -3.143067 0.910073 49 6 0 2.237452 -2.629785 0.457321 50 1 0 1.674189 -3.173878 -0.291023 51 1 0 3.820257 -4.076728 0.505435 52 1 0 5.125612 -2.858506 2.224367 53 1 0 4.247726 -0.739228 3.166139 54 1 0 2.073927 0.148492 2.396857 55 8 0 -0.481905 -0.843550 1.497760 56 1 0 -1.197777 -0.197999 -2.195205 57 8 0 -2.283558 1.832894 -1.629631 58 1 0 -1.432123 0.738946 1.190424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1906214 0.1348275 0.1012609 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.8113392400 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.08D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.34D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001648 0.000496 0.000496 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46311123. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3011 2579. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2001. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3319 3156. Error on total polarization charges = 0.02349 SCF Done: E(RB3LYP) = -1267.99637437 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034311 0.000172348 -0.000137033 2 6 0.000039866 -0.000182134 -0.000167510 3 1 0.000147272 0.000002286 0.000034089 4 1 0.000019122 0.000010840 -0.000014905 5 1 0.000004801 -0.000032932 0.000076503 6 6 -0.000041124 -0.000011761 -0.000038553 7 1 -0.000025819 -0.000003011 -0.000016403 8 1 -0.000036081 -0.000021068 0.000042403 9 1 -0.000010331 0.000022430 -0.000002218 10 6 0.000050115 0.000051286 0.000076704 11 1 -0.000003639 -0.000008468 -0.000015556 12 1 -0.000024628 0.000067520 -0.000002733 13 1 -0.000050445 0.000022403 -0.000019693 14 7 0.000130293 0.000003126 0.000278454 15 6 0.000067443 -0.000154503 -0.000091022 16 6 0.000161864 -0.000057565 -0.000280565 17 6 -0.000278419 0.000120368 0.000203174 18 6 0.000090781 0.000125072 -0.000006963 19 6 -0.000025696 0.000063916 -0.000037482 20 6 -0.000057574 -0.000002894 -0.000048011 21 6 0.000077567 -0.000034074 -0.000006206 22 6 0.000011654 0.000000823 0.000058969 23 1 0.000118677 -0.000063958 0.000002092 24 1 -0.000017045 -0.000032153 -0.000017013 25 1 0.000026553 -0.000014697 -0.000028710 26 1 -0.000014944 0.000015501 -0.000010007 27 1 -0.000048385 -0.000003924 -0.000041766 28 7 0.000093701 0.000197262 0.000178098 29 6 -0.000102819 -0.000277153 -0.000125556 30 6 -0.000079150 0.000076835 -0.000111242 31 6 0.000047883 -0.000044677 -0.000028441 32 6 0.000055460 -0.000057450 0.000014404 33 6 -0.000086302 0.000038777 0.000036375 34 6 0.000017262 0.000074249 0.000060458 35 6 -0.000035235 -0.000009572 -0.000056675 36 1 -0.000091415 0.000005950 -0.000039717 37 1 -0.000001827 0.000031406 0.000003434 38 1 0.000020509 0.000012065 0.000035708 39 1 -0.000002825 -0.000025110 0.000012080 40 1 0.000010985 -0.000047016 -0.000022437 41 1 0.000082433 -0.000119683 0.000173637 42 1 -0.000105401 -0.000140283 0.000057835 43 6 -0.000061510 -0.000212500 0.000292775 44 6 -0.000041170 0.000100626 -0.000013671 45 6 0.000124985 0.000065108 0.000005648 46 6 -0.000072208 0.000022804 -0.000006683 47 6 -0.000004430 -0.000038257 0.000030555 48 6 0.000070136 -0.000093127 -0.000070811 49 6 0.000180166 0.000008505 0.000078237 50 1 -0.000068476 0.000040991 -0.000058140 51 1 -0.000008365 -0.000011647 -0.000022538 52 1 -0.000020430 -0.000023398 0.000014346 53 1 -0.000007024 0.000012619 0.000015787 54 1 -0.000027508 0.000044438 0.000005698 55 8 -0.000102634 0.000059030 -0.000196392 56 1 -0.000157734 0.000106967 -0.000039004 57 8 0.000126395 0.000352226 0.000107167 58 1 -0.000099640 -0.000204760 -0.000120974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352226 RMS 0.000093375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595945 RMS 0.000098244 Search for a local minimum. Step number 13 out of a maximum of 319 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= -3.99D-05 DEPred=-3.67D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 1.2123D+00 2.7183D-01 Trust test= 1.09D+00 RLast= 9.06D-02 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00105 0.00341 0.00348 0.00403 0.00419 Eigenvalues --- 0.00717 0.00777 0.00853 0.00936 0.01406 Eigenvalues --- 0.01430 0.01607 0.01674 0.01879 0.02077 Eigenvalues --- 0.02217 0.02232 0.02257 0.02270 0.02272 Eigenvalues --- 0.02279 0.02288 0.02293 0.02293 0.02294 Eigenvalues --- 0.02296 0.02297 0.02300 0.02301 0.02301 Eigenvalues --- 0.02303 0.02305 0.02305 0.02307 0.02308 Eigenvalues --- 0.02309 0.02313 0.02327 0.02425 0.02713 Eigenvalues --- 0.03584 0.04156 0.04621 0.04746 0.05241 Eigenvalues --- 0.05515 0.05523 0.05531 0.05549 0.05687 Eigenvalues --- 0.05691 0.05710 0.06128 0.06491 0.06653 Eigenvalues --- 0.06918 0.07683 0.10620 0.13819 0.15301 Eigenvalues --- 0.15488 0.15758 0.15954 0.15989 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16010 0.16013 0.16024 0.16036 Eigenvalues --- 0.16149 0.19859 0.21581 0.21993 0.21996 Eigenvalues --- 0.21999 0.22002 0.22024 0.22149 0.22240 Eigenvalues --- 0.23097 0.23324 0.23455 0.23645 0.24155 Eigenvalues --- 0.24659 0.24864 0.25092 0.25658 0.27392 Eigenvalues --- 0.28082 0.29160 0.29307 0.29549 0.30194 Eigenvalues --- 0.31343 0.31819 0.33153 0.33682 0.34076 Eigenvalues --- 0.34345 0.34864 0.35031 0.35052 0.35077 Eigenvalues --- 0.35142 0.35179 0.35198 0.35213 0.35307 Eigenvalues --- 0.35416 0.35870 0.35929 0.35949 0.35962 Eigenvalues --- 0.35971 0.35977 0.35987 0.36000 0.36005 Eigenvalues --- 0.36009 0.36012 0.36026 0.36034 0.36096 Eigenvalues --- 0.36224 0.36788 0.37715 0.40547 0.43447 Eigenvalues --- 0.43547 0.43565 0.43580 0.43604 0.43744 Eigenvalues --- 0.45370 0.47624 0.47734 0.47795 0.47961 Eigenvalues --- 0.47982 0.48312 0.48333 0.48388 0.48434 Eigenvalues --- 0.48569 0.48591 0.50505 0.55088 0.59730 Eigenvalues --- 0.64476 0.91467 0.95258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.00592132D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59864 -0.00574 0.45674 -1.25595 0.13957 RFO-DIIS coefs: 0.04573 0.01206 0.05645 -0.04749 Iteration 1 RMS(Cart)= 0.04212589 RMS(Int)= 0.00043542 Iteration 2 RMS(Cart)= 0.00076454 RMS(Int)= 0.00003456 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00003456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90275 -0.00006 0.00000 -0.00004 -0.00003 2.90271 R2 2.89834 0.00012 -0.00074 0.00066 -0.00008 2.89826 R3 2.90408 0.00006 -0.00014 0.00038 0.00024 2.90432 R4 2.80677 -0.00001 -0.00021 0.00064 0.00043 2.80720 R5 2.05803 0.00015 -0.00063 0.00047 -0.00016 2.05787 R6 2.06382 -0.00000 -0.00022 0.00016 -0.00006 2.06375 R7 2.06359 0.00007 -0.00025 0.00030 0.00004 2.06364 R8 2.06499 0.00002 -0.00005 0.00018 0.00013 2.06512 R9 2.06456 0.00005 -0.00035 0.00031 -0.00004 2.06452 R10 2.06129 0.00002 -0.00014 0.00016 0.00002 2.06131 R11 2.06409 0.00002 -0.00015 0.00018 0.00002 2.06411 R12 2.06378 0.00007 -0.00029 0.00033 0.00005 2.06383 R13 2.05862 -0.00005 0.00035 -0.00012 0.00023 2.05885 R14 2.53345 -0.00014 0.00036 0.00015 0.00052 2.53396 R15 1.92314 0.00025 -0.00102 0.00072 -0.00030 1.92283 R16 2.93838 0.00000 -0.00134 0.00007 -0.00127 2.93710 R17 2.32959 0.00033 -0.00098 0.00076 -0.00022 2.32937 R18 2.89362 -0.00009 -0.00001 0.00030 0.00029 2.89391 R19 2.80979 0.00046 -0.00089 0.00198 0.00108 2.81087 R20 2.05731 -0.00017 0.00055 -0.00080 -0.00025 2.05706 R21 2.63434 0.00017 -0.00163 0.00080 -0.00083 2.63351 R22 2.64108 0.00010 0.00052 0.00019 0.00071 2.64179 R23 2.63276 0.00007 0.00007 0.00035 0.00042 2.63318 R24 2.04477 -0.00001 0.00007 -0.00004 0.00004 2.04481 R25 2.62631 0.00008 -0.00062 0.00039 -0.00023 2.62609 R26 2.04756 0.00002 -0.00015 0.00017 0.00002 2.04757 R27 2.63168 0.00008 0.00018 0.00030 0.00048 2.63215 R28 2.04715 0.00003 -0.00016 0.00019 0.00003 2.04718 R29 2.62620 0.00007 -0.00073 0.00043 -0.00030 2.62590 R30 2.04761 0.00003 -0.00018 0.00019 0.00002 2.04762 R31 2.04690 0.00007 0.00019 0.00016 0.00036 2.04726 R32 2.80051 0.00010 -0.00235 0.00126 -0.00109 2.79942 R33 2.57120 0.00002 -0.00041 -0.00003 -0.00043 2.57076 R34 2.86683 -0.00003 -0.00006 0.00004 -0.00002 2.86681 R35 2.05658 0.00008 0.00039 -0.00000 0.00039 2.05697 R36 2.05965 -0.00015 0.00074 -0.00067 0.00008 2.05973 R37 2.63685 0.00006 -0.00011 0.00034 0.00022 2.63708 R38 2.63752 0.00006 -0.00095 0.00046 -0.00050 2.63702 R39 2.63053 0.00008 -0.00067 0.00049 -0.00018 2.63035 R40 2.04910 0.00005 -0.00014 0.00025 0.00012 2.04921 R41 2.62885 0.00014 -0.00011 0.00048 0.00037 2.62923 R42 2.04760 0.00003 -0.00013 0.00018 0.00004 2.04764 R43 2.63161 0.00006 -0.00066 0.00042 -0.00024 2.63138 R44 2.04729 0.00003 -0.00018 0.00019 0.00001 2.04730 R45 2.62862 0.00008 -0.00001 0.00035 0.00035 2.62896 R46 2.04768 0.00003 -0.00014 0.00019 0.00005 2.04774 R47 2.04567 0.00003 -0.00029 0.00023 -0.00006 2.04561 R48 2.84079 -0.00017 0.00068 -0.00037 0.00031 2.84110 R49 2.33674 0.00020 -0.00099 0.00069 -0.00031 2.33644 R50 2.63896 -0.00007 -0.00018 0.00005 -0.00013 2.63883 R51 2.63711 0.00004 -0.00055 0.00049 -0.00006 2.63705 R52 2.62600 0.00007 -0.00021 0.00033 0.00012 2.62612 R53 2.04648 0.00005 -0.00019 0.00025 0.00006 2.04654 R54 2.63167 0.00013 -0.00041 0.00054 0.00013 2.63180 R55 2.04700 0.00001 -0.00008 0.00013 0.00004 2.04705 R56 2.62945 0.00011 -0.00042 0.00043 0.00001 2.62946 R57 2.04707 0.00003 -0.00017 0.00019 0.00002 2.04710 R58 2.62940 0.00005 -0.00012 0.00029 0.00017 2.62957 R59 2.04699 0.00002 -0.00007 0.00013 0.00006 2.04705 R60 2.04695 -0.00002 0.00004 0.00006 0.00010 2.04706 A1 1.91348 0.00014 -0.00112 0.00057 -0.00054 1.91293 A2 1.93092 -0.00000 -0.00038 0.00011 -0.00027 1.93064 A3 1.92785 -0.00023 0.00139 -0.00168 -0.00029 1.92756 A4 1.91445 -0.00010 0.00112 -0.00032 0.00080 1.91525 A5 1.85114 0.00004 -0.00005 0.00013 0.00008 1.85122 A6 1.92439 0.00016 -0.00094 0.00119 0.00025 1.92464 A7 1.93906 0.00001 0.00024 0.00040 0.00064 1.93969 A8 1.91412 -0.00002 -0.00049 -0.00032 -0.00081 1.91332 A9 1.93027 0.00007 -0.00054 0.00057 0.00003 1.93031 A10 1.89364 -0.00001 0.00086 -0.00033 0.00053 1.89417 A11 1.89882 -0.00004 0.00019 -0.00021 -0.00002 1.89880 A12 1.88677 -0.00001 -0.00024 -0.00014 -0.00038 1.88639 A13 1.93850 0.00003 0.00013 0.00029 0.00042 1.93892 A14 1.93832 0.00002 -0.00066 0.00041 -0.00024 1.93808 A15 1.91765 -0.00001 0.00013 -0.00019 -0.00006 1.91759 A16 1.89390 -0.00001 0.00003 -0.00002 0.00001 1.89391 A17 1.88643 -0.00001 -0.00020 -0.00017 -0.00037 1.88606 A18 1.88748 -0.00001 0.00059 -0.00034 0.00025 1.88773 A19 1.93102 -0.00002 0.00037 -0.00013 0.00024 1.93126 A20 1.91526 0.00002 0.00056 -0.00008 0.00047 1.91573 A21 1.93763 0.00004 -0.00138 0.00084 -0.00055 1.93708 A22 1.88673 -0.00001 0.00009 -0.00029 -0.00020 1.88653 A23 1.89822 -0.00001 0.00058 -0.00025 0.00033 1.89855 A24 1.89384 -0.00003 -0.00019 -0.00011 -0.00030 1.89354 A25 2.21407 -0.00030 0.00011 -0.00052 -0.00075 2.21332 A26 2.05887 0.00022 -0.00216 0.00097 -0.00153 2.05734 A27 2.00799 0.00009 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-0.00001 0.00096 -0.00170 -0.00074 0.02540 D127 -3.12005 -0.00000 -0.00038 -0.00059 -0.00096 -3.12101 D128 -3.04045 -0.00000 -0.00012 -0.00002 -0.00013 -3.04059 D129 0.08010 -0.00006 0.00243 -0.00220 0.00023 0.08033 D130 -0.00865 0.00002 -0.00184 0.00220 0.00036 -0.00829 D131 3.11190 -0.00004 0.00070 0.00003 0.00072 3.11262 D132 -0.02331 0.00001 -0.00004 0.00056 0.00052 -0.02279 D133 3.12590 0.00000 -0.00006 0.00047 0.00041 3.12631 D134 3.12290 -0.00001 0.00130 -0.00056 0.00074 3.12364 D135 -0.01108 -0.00001 0.00128 -0.00065 0.00064 -0.01044 D136 0.00285 -0.00001 -0.00000 0.00009 0.00009 0.00294 D137 -3.13277 0.00000 -0.00049 0.00031 -0.00019 -3.13296 D138 3.13680 -0.00000 0.00002 0.00018 0.00019 3.13699 D139 0.00118 0.00001 -0.00048 0.00039 -0.00009 0.00110 D140 0.01464 0.00001 -0.00088 0.00041 -0.00046 0.01417 D141 -3.12547 0.00002 -0.00111 0.00057 -0.00054 -3.12601 D142 -3.13293 0.00000 -0.00039 0.00020 -0.00018 -3.13312 D143 0.01015 0.00001 -0.00062 0.00036 -0.00026 0.00989 D144 -0.01169 -0.00002 0.00181 -0.00157 0.00024 -0.01145 D145 -3.13243 0.00004 -0.00068 0.00058 -0.00011 -3.13254 D146 3.12842 -0.00003 0.00204 -0.00173 0.00031 3.12874 D147 0.00768 0.00003 -0.00045 0.00042 -0.00003 0.00765 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.203155 0.001800 NO RMS Displacement 0.042239 0.001200 NO Predicted change in Energy=-4.339494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299819 2.732650 1.156794 2 6 0 -1.593712 3.954337 0.549880 3 1 0 -1.778432 4.022754 -0.521134 4 1 0 -1.963938 4.865416 1.024782 5 1 0 -0.516186 3.898200 0.718148 6 6 0 -1.982684 2.646614 2.654873 7 1 0 -2.468647 1.780368 3.110616 8 1 0 -0.906152 2.569372 2.824164 9 1 0 -2.343180 3.542445 3.162194 10 6 0 -3.820042 2.829548 0.952861 11 1 0 -4.325406 1.976671 1.411433 12 1 0 -4.198283 3.740297 1.422133 13 1 0 -4.070568 2.857270 -0.107078 14 7 0 -1.778403 1.479289 0.553521 15 6 0 -1.841606 1.122005 -0.737373 16 6 0 -1.270243 -0.273990 -1.112115 17 6 0 -2.230080 -1.433052 -0.828487 18 6 0 -3.514558 -1.233514 -0.326081 19 6 0 -4.386314 -2.306865 -0.154093 20 6 0 -3.985977 -3.596272 -0.483226 21 6 0 -2.707766 -3.804358 -0.996043 22 6 0 -1.842333 -2.731523 -1.171944 23 1 0 -0.855594 -2.909977 -1.582039 24 1 0 -2.385367 -4.803055 -1.265776 25 1 0 -4.662097 -4.431295 -0.344748 26 1 0 -5.379025 -2.129546 0.242286 27 1 0 -3.849719 -0.239599 -0.060244 28 7 0 0.122586 -0.546096 -0.666584 29 6 0 1.201400 -0.413787 -1.673145 30 6 0 2.195214 0.709522 -1.445216 31 6 0 3.542872 0.492044 -1.734852 32 6 0 4.474882 1.517297 -1.601938 33 6 0 4.069662 2.776055 -1.169371 34 6 0 2.727457 3.001072 -0.874732 35 6 0 1.797436 1.975988 -1.014961 36 1 0 0.758066 2.167708 -0.780995 37 1 0 2.402198 3.977927 -0.536820 38 1 0 4.793660 3.574300 -1.058223 39 1 0 5.517694 1.328896 -1.828131 40 1 0 3.868705 -0.489176 -2.061890 41 1 0 1.740427 -1.355215 -1.762546 42 1 0 0.704884 -0.256914 -2.630681 43 6 0 0.374865 -0.909624 0.619829 44 6 0 1.735743 -1.431032 0.989275 45 6 0 2.467258 -0.759293 1.970910 46 6 0 3.685548 -1.267262 2.405596 47 6 0 4.169730 -2.463972 1.883077 48 6 0 3.432370 -3.148436 0.921856 49 6 0 2.221986 -2.631578 0.470059 50 1 0 1.652282 -3.177226 -0.272334 51 1 0 3.797073 -4.086997 0.522447 52 1 0 5.115588 -2.863960 2.227822 53 1 0 4.253652 -0.732690 3.157208 54 1 0 2.082540 0.162642 2.389098 55 8 0 -0.488754 -0.834433 1.501400 56 1 0 -1.198354 -0.203618 -2.196007 57 8 0 -2.324939 1.809628 -1.639033 58 1 0 -1.413298 0.765646 1.180225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1903484 0.1350269 0.1012154 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.7024696385 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.06D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.63D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001690 -0.000396 -0.000268 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46240428. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2751 2368. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2321. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2241 216. Error on total polarization charges = 0.02353 SCF Done: E(RB3LYP) = -1267.99641410 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081145 0.000140453 0.000048245 2 6 -0.000006681 -0.000190457 -0.000148682 3 1 0.000112973 0.000001073 0.000029818 4 1 0.000024204 0.000019249 0.000009247 5 1 0.000020780 -0.000017329 0.000080054 6 6 -0.000054822 0.000006835 -0.000088976 7 1 0.000004042 -0.000010719 0.000006792 8 1 -0.000032540 -0.000009802 0.000030710 9 1 -0.000007697 0.000016300 -0.000002694 10 6 0.000078909 0.000018284 0.000099583 11 1 0.000011091 -0.000007504 -0.000013663 12 1 -0.000036160 0.000047626 -0.000001867 13 1 -0.000092429 0.000030006 -0.000041257 14 7 0.000074712 0.000146417 -0.000067136 15 6 0.000230860 -0.000003504 -0.000003549 16 6 0.000071625 -0.000177884 -0.000282844 17 6 -0.000134250 -0.000087784 0.000330839 18 6 0.000105907 0.000229661 -0.000128510 19 6 -0.000049758 0.000103735 0.000075696 20 6 -0.000030763 -0.000093812 -0.000003799 21 6 0.000052182 0.000011007 -0.000111615 22 6 -0.000026828 0.000147891 0.000073277 23 1 -0.000019673 -0.000012387 0.000018117 24 1 -0.000028597 -0.000030914 -0.000011643 25 1 0.000052182 -0.000014826 -0.000020288 26 1 -0.000010557 0.000007529 -0.000004384 27 1 -0.000057168 -0.000051380 -0.000049286 28 7 0.000172426 0.000407031 0.000215750 29 6 0.000000541 -0.000236366 -0.000176829 30 6 -0.000066583 0.000107429 -0.000097055 31 6 0.000034962 -0.000023225 0.000008707 32 6 0.000042349 -0.000050230 -0.000010208 33 6 -0.000091681 0.000033597 0.000025695 34 6 0.000010218 0.000043760 0.000062739 35 6 -0.000065175 -0.000007269 -0.000025345 36 1 -0.000088366 0.000017395 -0.000054790 37 1 -0.000000893 0.000012936 0.000000889 38 1 0.000036611 0.000017610 0.000032986 39 1 -0.000008905 -0.000017456 0.000000695 40 1 0.000021585 -0.000038683 -0.000005422 41 1 0.000079006 -0.000076903 0.000132105 42 1 -0.000073960 -0.000122748 0.000022818 43 6 -0.000010257 -0.000586331 0.000257504 44 6 -0.000060949 0.000178134 -0.000102427 45 6 0.000129511 0.000034093 -0.000036374 46 6 -0.000077601 0.000002231 -0.000014865 47 6 -0.000016016 0.000004518 0.000052734 48 6 0.000113825 -0.000066694 -0.000102322 49 6 0.000108602 -0.000071749 0.000147542 50 1 -0.000061474 -0.000023671 -0.000046271 51 1 -0.000016750 0.000002098 -0.000021416 52 1 -0.000019889 -0.000015411 0.000014336 53 1 0.000007118 0.000007190 0.000013089 54 1 -0.000020814 0.000036202 -0.000016350 55 8 -0.000193357 0.000212807 -0.000035528 56 1 -0.000104227 0.000015474 0.000014485 57 8 0.000098318 0.000260053 0.000031150 58 1 -0.000210864 -0.000273584 -0.000110204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586331 RMS 0.000106498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560243 RMS 0.000089549 Search for a local minimum. Step number 14 out of a maximum of 319 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 DE= -3.97D-05 DEPred=-4.34D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.2123D+00 5.2921D-01 Trust test= 9.16D-01 RLast= 1.76D-01 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00108 0.00337 0.00348 0.00395 0.00411 Eigenvalues --- 0.00721 0.00814 0.00861 0.00967 0.01416 Eigenvalues --- 0.01444 0.01607 0.01676 0.01888 0.02088 Eigenvalues --- 0.02204 0.02236 0.02257 0.02270 0.02272 Eigenvalues --- 0.02280 0.02288 0.02293 0.02293 0.02294 Eigenvalues --- 0.02297 0.02298 0.02300 0.02301 0.02301 Eigenvalues --- 0.02304 0.02305 0.02306 0.02307 0.02309 Eigenvalues --- 0.02310 0.02313 0.02336 0.02413 0.02751 Eigenvalues --- 0.03589 0.04178 0.04628 0.04767 0.05250 Eigenvalues --- 0.05504 0.05522 0.05527 0.05544 0.05687 Eigenvalues --- 0.05691 0.05714 0.06135 0.06491 0.06661 Eigenvalues --- 0.06933 0.07609 0.10622 0.13812 0.15306 Eigenvalues --- 0.15491 0.15838 0.15953 0.15984 0.15995 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16003 0.16013 0.16015 0.16029 0.16068 Eigenvalues --- 0.16153 0.20010 0.21745 0.21994 0.21998 Eigenvalues --- 0.21999 0.22003 0.22024 0.22185 0.22286 Eigenvalues --- 0.23197 0.23321 0.23455 0.23632 0.24207 Eigenvalues --- 0.24807 0.24900 0.25134 0.25736 0.27387 Eigenvalues --- 0.27962 0.29222 0.29315 0.29535 0.30368 Eigenvalues --- 0.31119 0.31825 0.33160 0.33786 0.34078 Eigenvalues --- 0.34392 0.34858 0.35030 0.35052 0.35077 Eigenvalues --- 0.35142 0.35179 0.35198 0.35215 0.35286 Eigenvalues --- 0.35437 0.35869 0.35929 0.35949 0.35962 Eigenvalues --- 0.35971 0.35977 0.35986 0.36004 0.36005 Eigenvalues --- 0.36009 0.36012 0.36026 0.36033 0.36117 Eigenvalues --- 0.36236 0.36744 0.37651 0.40499 0.43446 Eigenvalues --- 0.43554 0.43569 0.43580 0.43620 0.43716 Eigenvalues --- 0.45302 0.47656 0.47762 0.47811 0.47952 Eigenvalues --- 0.47990 0.48304 0.48342 0.48393 0.48493 Eigenvalues --- 0.48570 0.48592 0.50461 0.55105 0.60016 Eigenvalues --- 0.65783 0.91790 0.95164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.64060575D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50131 0.93344 0.08185 0.35188 -1.14974 RFO-DIIS coefs: 0.17228 0.04341 0.03811 0.06896 -0.04150 Iteration 1 RMS(Cart)= 0.00789576 RMS(Int)= 0.00002313 Iteration 2 RMS(Cart)= 0.00003061 RMS(Int)= 0.00001573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90271 -0.00003 0.00000 -0.00001 -0.00000 2.90271 R2 2.89826 0.00010 -0.00064 0.00061 -0.00003 2.89823 R3 2.90432 0.00002 -0.00038 0.00037 -0.00001 2.90431 R4 2.80720 0.00000 -0.00061 0.00063 0.00002 2.80722 R5 2.05787 0.00011 -0.00046 0.00041 -0.00004 2.05783 R6 2.06375 0.00001 -0.00019 0.00015 -0.00004 2.06371 R7 2.06364 0.00006 -0.00027 0.00027 -0.00000 2.06364 R8 2.06512 -0.00000 -0.00018 0.00017 -0.00001 2.06511 R9 2.06452 0.00004 -0.00031 0.00028 -0.00003 2.06449 R10 2.06131 0.00002 -0.00015 0.00015 -0.00000 2.06131 R11 2.06411 0.00001 -0.00019 0.00016 -0.00003 2.06409 R12 2.06383 0.00006 -0.00031 0.00030 -0.00001 2.06382 R13 2.05885 -0.00009 0.00013 -0.00011 0.00002 2.05887 R14 2.53396 0.00002 -0.00006 0.00018 0.00012 2.53408 R15 1.92283 0.00036 -0.00073 0.00067 -0.00006 1.92278 R16 2.93710 0.00005 -0.00036 0.00012 -0.00024 2.93686 R17 2.32937 0.00024 -0.00079 0.00070 -0.00009 2.32928 R18 2.89391 -0.00019 -0.00070 0.00040 -0.00030 2.89361 R19 2.81087 0.00033 -0.00174 0.00184 0.00010 2.81098 R20 2.05706 -0.00010 0.00080 -0.00071 0.00009 2.05715 R21 2.63351 0.00024 -0.00089 0.00075 -0.00014 2.63337 R22 2.64179 -0.00010 -0.00013 0.00019 0.00006 2.64185 R23 2.63318 -0.00003 -0.00028 0.00033 0.00005 2.63323 R24 2.04481 -0.00005 0.00005 -0.00005 -0.00001 2.04480 R25 2.62609 0.00011 -0.00044 0.00036 -0.00008 2.62600 R26 2.04757 0.00001 -0.00017 0.00016 -0.00001 2.04756 R27 2.63215 -0.00002 -0.00022 0.00027 0.00005 2.63220 R28 2.04718 0.00002 -0.00019 0.00018 -0.00001 2.04716 R29 2.62590 0.00010 -0.00048 0.00041 -0.00007 2.62582 R30 2.04762 0.00003 -0.00019 0.00018 -0.00001 2.04761 R31 2.04726 0.00002 -0.00012 0.00014 0.00002 2.04728 R32 2.79942 0.00002 -0.00151 0.00118 -0.00033 2.79909 R33 2.57076 0.00014 -0.00011 0.00003 -0.00008 2.57068 R34 2.86681 0.00001 -0.00019 0.00008 -0.00011 2.86670 R35 2.05697 0.00004 0.00020 -0.00005 0.00015 2.05712 R36 2.05973 -0.00011 0.00067 -0.00059 0.00008 2.05980 R37 2.63708 0.00006 -0.00035 0.00033 -0.00002 2.63706 R38 2.63702 0.00008 -0.00056 0.00043 -0.00013 2.63689 R39 2.63035 0.00005 -0.00052 0.00046 -0.00006 2.63030 R40 2.04921 0.00004 -0.00024 0.00023 -0.00000 2.04921 R41 2.62923 0.00011 -0.00040 0.00044 0.00004 2.62926 R42 2.04764 0.00001 -0.00017 0.00016 -0.00001 2.04764 R43 2.63138 0.00003 -0.00047 0.00039 -0.00008 2.63130 R44 2.04730 0.00002 -0.00019 0.00018 -0.00001 2.04729 R45 2.62896 0.00007 -0.00031 0.00033 0.00002 2.62898 R46 2.04774 0.00001 -0.00018 0.00018 -0.00000 2.04774 R47 2.04561 0.00005 -0.00022 0.00020 -0.00003 2.04559 R48 2.84110 -0.00015 0.00046 -0.00030 0.00016 2.84126 R49 2.33644 0.00026 -0.00086 0.00065 -0.00020 2.33623 R50 2.63883 -0.00010 -0.00021 0.00007 -0.00013 2.63870 R51 2.63705 0.00012 -0.00051 0.00048 -0.00003 2.63702 R52 2.62612 0.00005 -0.00031 0.00031 -0.00001 2.62611 R53 2.04654 0.00003 -0.00022 0.00023 0.00000 2.04655 R54 2.63180 0.00006 -0.00050 0.00050 0.00000 2.63180 R55 2.04705 0.00000 -0.00012 0.00012 -0.00001 2.04704 R56 2.62946 0.00010 -0.00044 0.00040 -0.00004 2.62942 R57 2.04710 0.00003 -0.00019 0.00018 -0.00001 2.04708 R58 2.62957 -0.00001 -0.00026 0.00027 0.00001 2.62957 R59 2.04705 0.00000 -0.00012 0.00012 0.00000 2.04705 R60 2.04706 -0.00002 -0.00007 0.00006 -0.00001 2.04705 A1 1.91293 0.00014 -0.00060 0.00048 -0.00011 1.91282 A2 1.93064 0.00001 -0.00017 0.00011 -0.00006 1.93058 A3 1.92756 -0.00020 0.00143 -0.00141 0.00002 1.92758 A4 1.91525 -0.00012 0.00050 -0.00032 0.00018 1.91543 A5 1.85122 0.00002 -0.00004 0.00008 0.00005 1.85127 A6 1.92464 0.00015 -0.00112 0.00106 -0.00007 1.92457 A7 1.93969 0.00000 -0.00026 0.00037 0.00011 1.93981 A8 1.91332 0.00001 0.00012 -0.00027 -0.00015 1.91317 A9 1.93031 0.00008 -0.00052 0.00050 -0.00001 1.93029 A10 1.89417 -0.00002 0.00047 -0.00031 0.00015 1.89432 A11 1.89880 -0.00005 0.00017 -0.00018 -0.00001 1.89879 A12 1.88639 -0.00003 0.00004 -0.00014 -0.00010 1.88630 A13 1.93892 -0.00001 -0.00018 0.00025 0.00007 1.93899 A14 1.93808 0.00003 -0.00045 0.00038 -0.00007 1.93801 A15 1.91759 -0.00000 0.00020 -0.00017 0.00003 1.91762 A16 1.89391 -0.00001 0.00003 -0.00003 0.00001 1.89392 A17 1.88606 0.00000 0.00009 -0.00015 -0.00005 1.88601 A18 1.88773 -0.00001 0.00033 -0.00031 0.00002 1.88775 A19 1.93126 -0.00002 0.00012 -0.00011 0.00001 1.93128 A20 1.91573 -0.00000 0.00023 -0.00008 0.00015 1.91589 A21 1.93708 0.00008 -0.00091 0.00077 -0.00014 1.93694 A22 1.88653 -0.00000 0.00025 -0.00028 -0.00003 1.88650 A23 1.89855 -0.00003 0.00033 -0.00023 0.00010 1.89865 A24 1.89354 -0.00002 0.00000 -0.00010 -0.00010 1.89344 A25 2.21332 -0.00025 0.00042 -0.00033 -0.00006 2.21327 A26 2.05734 0.00016 -0.00106 0.00086 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-0.08610 D126 0.02540 -0.00001 0.00161 -0.00156 0.00005 0.02545 D127 -3.12101 0.00000 0.00025 -0.00057 -0.00032 -3.12133 D128 -3.04059 0.00000 0.00010 -0.00020 -0.00010 -3.04068 D129 0.08033 -0.00005 0.00235 -0.00213 0.00021 0.08054 D130 -0.00829 0.00002 -0.00217 0.00206 -0.00011 -0.00840 D131 3.11262 -0.00003 0.00008 0.00012 0.00020 3.11282 D132 -0.02279 0.00001 -0.00049 0.00046 -0.00003 -0.02282 D133 3.12631 -0.00000 -0.00047 0.00041 -0.00006 3.12625 D134 3.12364 -0.00001 0.00087 -0.00053 0.00035 3.12398 D135 -0.01044 -0.00001 0.00089 -0.00057 0.00032 -0.01013 D136 0.00294 -0.00001 -0.00007 0.00014 0.00006 0.00300 D137 -3.13296 0.00000 -0.00023 0.00031 0.00008 -3.13287 D138 3.13699 -0.00000 -0.00009 0.00018 0.00009 3.13708 D139 0.00110 0.00001 -0.00024 0.00035 0.00011 0.00121 D140 0.01417 0.00002 -0.00049 0.00037 -0.00012 0.01405 D141 -3.12601 0.00003 -0.00060 0.00048 -0.00012 -3.12613 D142 -3.13312 0.00000 -0.00034 0.00020 -0.00014 -3.13326 D143 0.00989 0.00001 -0.00045 0.00031 -0.00014 0.00975 D144 -0.01145 -0.00002 0.00162 -0.00147 0.00015 -0.01131 D145 -3.13254 0.00003 -0.00060 0.00044 -0.00016 -3.13269 D146 3.12874 -0.00003 0.00173 -0.00159 0.00014 3.12888 D147 0.00765 0.00002 -0.00048 0.00033 -0.00016 0.00749 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.053551 0.001800 NO RMS Displacement 0.007894 0.001200 NO Predicted change in Energy=-3.333498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301900 2.734896 1.151026 2 6 0 -1.603263 3.958102 0.538556 3 1 0 -1.791876 4.023043 -0.531972 4 1 0 -1.975833 4.868653 1.012589 5 1 0 -0.524938 3.907149 0.703319 6 6 0 -1.978971 2.654133 2.648145 7 1 0 -2.459375 1.786927 3.107928 8 1 0 -0.901503 2.582138 2.813647 9 1 0 -2.341619 3.549635 3.154507 10 6 0 -3.823216 2.824713 0.952103 11 1 0 -4.323375 1.971250 1.415233 12 1 0 -4.203807 3.735397 1.419590 13 1 0 -4.077411 2.847912 -0.107082 14 7 0 -1.777226 1.482269 0.549031 15 6 0 -1.843663 1.121444 -0.740780 16 6 0 -1.271063 -0.274495 -1.113311 17 6 0 -2.229319 -1.434131 -0.827542 18 6 0 -3.512113 -1.235896 -0.320545 19 6 0 -4.382408 -2.310071 -0.146116 20 6 0 -3.982110 -3.598893 -0.477387 21 6 0 -2.705506 -3.805662 -0.994786 22 6 0 -1.841579 -2.732069 -1.173136 23 1 0 -0.856154 -2.909419 -1.586884 24 1 0 -2.383346 -4.803953 -1.266275 25 1 0 -4.657001 -4.434577 -0.336963 26 1 0 -5.373874 -2.133849 0.253839 27 1 0 -3.846996 -0.242380 -0.052886 28 7 0 0.121920 -0.544219 -0.666639 29 6 0 1.201046 -0.412242 -1.672653 30 6 0 2.197093 0.708548 -1.442462 31 6 0 3.542772 0.492081 -1.741837 32 6 0 4.476241 1.515799 -1.607671 33 6 0 4.074528 2.771882 -1.164132 34 6 0 2.734385 2.995693 -0.859556 35 6 0 1.802819 1.972159 -1.000955 36 1 0 0.765157 2.162468 -0.758473 37 1 0 2.411934 3.970378 -0.512805 38 1 0 4.799752 3.568872 -1.052034 39 1 0 5.517530 1.328306 -1.841491 40 1 0 3.865915 -0.487198 -2.077248 41 1 0 1.737956 -1.354732 -1.764559 42 1 0 0.704912 -0.251665 -2.629820 43 6 0 0.373573 -0.907319 0.619972 44 6 0 1.734592 -1.428496 0.989568 45 6 0 2.467544 -0.756379 1.969772 46 6 0 3.685772 -1.265039 2.403807 47 6 0 4.168346 -2.462750 1.882088 48 6 0 3.429518 -3.147530 0.922254 49 6 0 2.219147 -2.630042 0.471136 50 1 0 1.648184 -3.175691 -0.270284 51 1 0 3.793055 -4.086791 0.523425 52 1 0 5.114126 -2.863260 2.226423 53 1 0 4.255122 -0.730210 3.154287 54 1 0 2.084268 0.166526 2.387151 55 8 0 -0.490503 -0.832529 1.500978 56 1 0 -1.198993 -0.205909 -2.197350 57 8 0 -2.331730 1.805476 -1.642556 58 1 0 -1.410394 0.770425 1.176722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1904700 0.1350476 0.1012036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.9251869839 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.06D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.70D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000363 0.000047 -0.000079 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46099200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3762 3683. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 1521. Error on total polarization charges = 0.02353 SCF Done: E(RB3LYP) = -1267.99641785 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095481 0.000147098 0.000098413 2 6 -0.000022279 -0.000204414 -0.000147957 3 1 0.000116829 0.000004114 0.000028937 4 1 0.000027856 0.000032686 0.000017414 5 1 0.000027950 -0.000019959 0.000081175 6 6 -0.000054128 0.000011081 -0.000099037 7 1 0.000006119 -0.000012393 0.000001836 8 1 -0.000037509 -0.000016438 0.000032855 9 1 -0.000005218 0.000018134 -0.000001006 10 6 0.000085330 0.000021467 0.000103834 11 1 0.000013082 -0.000007033 -0.000024867 12 1 -0.000045454 0.000044521 0.000003077 13 1 -0.000096466 0.000031390 -0.000050240 14 7 0.000050254 0.000137046 -0.000049194 15 6 0.000247239 0.000093379 -0.000179131 16 6 0.000046499 -0.000212151 -0.000114757 17 6 -0.000098735 -0.000065588 0.000314445 18 6 0.000105563 0.000244593 -0.000167289 19 6 -0.000055628 0.000123272 0.000107679 20 6 -0.000031141 -0.000122135 -0.000012861 21 6 0.000058737 0.000006113 -0.000137696 22 6 -0.000024109 0.000180999 0.000076934 23 1 -0.000027344 -0.000012421 0.000022426 24 1 -0.000030162 -0.000037594 -0.000010326 25 1 0.000058141 -0.000015490 -0.000025705 26 1 -0.000012069 0.000011544 -0.000003779 27 1 -0.000052390 -0.000052389 -0.000058016 28 7 0.000196898 0.000395301 0.000168510 29 6 0.000058421 -0.000236082 -0.000171303 30 6 -0.000060309 0.000138964 -0.000099162 31 6 0.000015786 -0.000032603 0.000001170 32 6 0.000047744 -0.000056128 -0.000009191 33 6 -0.000092931 0.000031249 0.000039324 34 6 0.000004265 0.000052520 0.000070344 35 6 -0.000088214 -0.000015710 -0.000010217 36 1 -0.000076388 0.000036619 -0.000050847 37 1 -0.000007180 0.000016297 0.000000357 38 1 0.000035556 0.000018829 0.000037895 39 1 -0.000009877 -0.000021981 -0.000000420 40 1 0.000039266 -0.000043200 -0.000000032 41 1 0.000069463 -0.000067825 0.000140175 42 1 -0.000086825 -0.000146524 0.000012111 43 6 0.000001828 -0.000749270 0.000346078 44 6 -0.000003537 0.000194191 -0.000187753 45 6 0.000126729 0.000061855 -0.000014626 46 6 -0.000088445 -0.000004457 -0.000018870 47 6 -0.000033145 0.000003182 0.000060561 48 6 0.000127233 -0.000068633 -0.000120792 49 6 0.000100067 -0.000098837 0.000184471 50 1 -0.000061613 -0.000036371 -0.000053604 51 1 -0.000016988 0.000002227 -0.000023179 52 1 -0.000018982 -0.000019726 0.000020404 53 1 0.000004544 0.000008495 0.000013951 54 1 -0.000024163 0.000039161 -0.000026731 55 8 -0.000279248 0.000295062 -0.000033478 56 1 -0.000128907 0.000003967 0.000001911 57 8 0.000123261 0.000231861 0.000067588 58 1 -0.000220753 -0.000261862 -0.000151813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749270 RMS 0.000118526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565956 RMS 0.000101005 Search for a local minimum. Step number 15 out of a maximum of 319 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 DE= -3.75D-06 DEPred=-3.33D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.2123D+00 8.5000D-02 Trust test= 1.13D+00 RLast= 2.83D-02 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00076 0.00334 0.00350 0.00385 0.00407 Eigenvalues --- 0.00719 0.00794 0.00858 0.00953 0.01430 Eigenvalues --- 0.01444 0.01609 0.01678 0.01864 0.02062 Eigenvalues --- 0.02217 0.02239 0.02258 0.02270 0.02272 Eigenvalues --- 0.02280 0.02288 0.02293 0.02293 0.02294 Eigenvalues --- 0.02297 0.02299 0.02300 0.02301 0.02302 Eigenvalues --- 0.02304 0.02305 0.02306 0.02308 0.02309 Eigenvalues --- 0.02311 0.02313 0.02323 0.02387 0.02757 Eigenvalues --- 0.03836 0.04466 0.04676 0.04932 0.05254 Eigenvalues --- 0.05521 0.05522 0.05529 0.05554 0.05687 Eigenvalues --- 0.05692 0.05724 0.06146 0.06499 0.06665 Eigenvalues --- 0.06935 0.07588 0.10612 0.13804 0.15307 Eigenvalues --- 0.15478 0.15881 0.15959 0.15984 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16009 0.16014 0.16018 0.16031 0.16065 Eigenvalues --- 0.16134 0.20069 0.21970 0.21996 0.21997 Eigenvalues --- 0.22001 0.22022 0.22032 0.22279 0.22642 Eigenvalues --- 0.23294 0.23362 0.23470 0.23623 0.24314 Eigenvalues --- 0.24859 0.25050 0.25354 0.25791 0.27456 Eigenvalues --- 0.28007 0.29269 0.29326 0.29499 0.30362 Eigenvalues --- 0.31142 0.31925 0.33178 0.33780 0.34089 Eigenvalues --- 0.34430 0.34887 0.35027 0.35052 0.35076 Eigenvalues --- 0.35145 0.35182 0.35198 0.35216 0.35309 Eigenvalues --- 0.35449 0.35870 0.35928 0.35944 0.35961 Eigenvalues --- 0.35971 0.35976 0.35985 0.36005 0.36008 Eigenvalues --- 0.36009 0.36012 0.36026 0.36034 0.36150 Eigenvalues --- 0.36243 0.36695 0.37524 0.40444 0.43446 Eigenvalues --- 0.43554 0.43575 0.43591 0.43628 0.43714 Eigenvalues --- 0.45127 0.47665 0.47763 0.47788 0.47946 Eigenvalues --- 0.47990 0.48309 0.48343 0.48387 0.48552 Eigenvalues --- 0.48572 0.48592 0.50397 0.55209 0.59929 Eigenvalues --- 0.66788 0.92039 0.95157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.37519939D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.94288 -0.01373 -0.11615 0.07276 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04124634 RMS(Int)= 0.00050359 Iteration 2 RMS(Cart)= 0.00088773 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90271 -0.00002 -0.00001 -0.00003 -0.00004 2.90268 R2 2.89823 0.00010 -0.00006 -0.00004 -0.00010 2.89814 R3 2.90431 0.00003 0.00000 -0.00001 -0.00001 2.90430 R4 2.80722 0.00002 0.00007 0.00019 0.00026 2.80748 R5 2.05783 0.00012 -0.00010 -0.00002 -0.00011 2.05771 R6 2.06371 0.00002 -0.00008 0.00002 -0.00006 2.06366 R7 2.06364 0.00006 0.00001 0.00000 0.00001 2.06365 R8 2.06511 0.00000 -0.00000 -0.00002 -0.00002 2.06509 R9 2.06449 0.00004 -0.00006 -0.00002 -0.00008 2.06441 R10 2.06131 0.00002 -0.00000 -0.00000 -0.00000 2.06131 R11 2.06409 0.00002 -0.00005 0.00002 -0.00004 2.06405 R12 2.06382 0.00006 -0.00001 0.00004 0.00003 2.06385 R13 2.05887 -0.00010 0.00007 -0.00012 -0.00005 2.05882 R14 2.53408 0.00005 0.00027 0.00043 0.00070 2.53478 R15 1.92278 0.00037 -0.00013 0.00036 0.00023 1.92300 R16 2.93686 0.00007 -0.00060 -0.00039 -0.00099 2.93587 R17 2.32928 0.00025 -0.00019 -0.00012 -0.00030 2.32898 R18 2.89361 -0.00013 -0.00053 -0.00041 -0.00095 2.89266 R19 2.81098 0.00041 0.00032 0.00041 0.00073 2.81171 R20 2.05715 -0.00012 0.00013 -0.00009 0.00004 2.05719 R21 2.63337 0.00027 -0.00035 0.00001 -0.00034 2.63304 R22 2.64185 -0.00011 0.00018 -0.00009 0.00010 2.64194 R23 2.63323 -0.00004 0.00014 -0.00005 0.00009 2.63332 R24 2.04480 -0.00006 -0.00001 -0.00019 -0.00019 2.04461 R25 2.62600 0.00014 -0.00018 0.00007 -0.00011 2.62589 R26 2.04756 0.00001 -0.00002 -0.00002 -0.00003 2.04753 R27 2.63220 -0.00003 0.00014 -0.00002 0.00012 2.63232 R28 2.04716 0.00003 -0.00002 0.00002 -0.00000 2.04716 R29 2.62582 0.00012 -0.00017 -0.00002 -0.00018 2.62564 R30 2.04761 0.00003 -0.00002 0.00002 -0.00001 2.04761 R31 2.04728 0.00002 0.00008 0.00014 0.00022 2.04750 R32 2.79909 0.00005 -0.00073 -0.00074 -0.00147 2.79762 R33 2.57068 0.00020 -0.00020 0.00019 -0.00001 2.57067 R34 2.86670 0.00006 -0.00023 0.00030 0.00007 2.86677 R35 2.05712 0.00003 0.00032 0.00025 0.00058 2.05769 R36 2.05980 -0.00013 0.00015 -0.00002 0.00013 2.05993 R37 2.63706 0.00008 -0.00002 0.00014 0.00012 2.63718 R38 2.63689 0.00011 -0.00029 -0.00013 -0.00042 2.63647 R39 2.63030 0.00005 -0.00013 -0.00018 -0.00030 2.62999 R40 2.04921 0.00005 0.00000 0.00007 0.00008 2.04929 R41 2.62926 0.00012 0.00012 0.00017 0.00029 2.62955 R42 2.04764 0.00002 -0.00001 -0.00001 -0.00001 2.04763 R43 2.63130 0.00005 -0.00017 -0.00017 -0.00034 2.63096 R44 2.04729 0.00003 -0.00002 0.00001 -0.00001 2.04727 R45 2.62898 0.00009 0.00008 0.00025 0.00032 2.62931 R46 2.04774 0.00002 0.00000 -0.00001 -0.00001 2.04773 R47 2.04559 0.00006 -0.00004 0.00004 -0.00000 2.04558 R48 2.84126 -0.00017 0.00034 -0.00021 0.00013 2.84139 R49 2.33623 0.00035 -0.00041 0.00002 -0.00040 2.33583 R50 2.63870 -0.00008 -0.00027 -0.00026 -0.00052 2.63817 R51 2.63702 0.00015 -0.00007 0.00015 0.00008 2.63710 R52 2.62611 0.00006 -0.00000 0.00005 0.00004 2.62615 R53 2.04655 0.00003 0.00002 0.00001 0.00002 2.04657 R54 2.63180 0.00006 0.00002 -0.00002 0.00000 2.63180 R55 2.04704 0.00000 -0.00001 -0.00002 -0.00003 2.04701 R56 2.62942 0.00012 -0.00008 0.00010 0.00002 2.62944 R57 2.04708 0.00003 -0.00002 0.00002 0.00000 2.04709 R58 2.62957 -0.00000 0.00003 -0.00003 -0.00000 2.62957 R59 2.04705 0.00000 0.00001 -0.00002 -0.00001 2.04704 R60 2.04705 -0.00001 -0.00000 0.00003 0.00003 2.04708 A1 1.91282 0.00015 -0.00027 0.00025 -0.00002 1.91280 A2 1.93058 0.00002 -0.00014 0.00007 -0.00007 1.93051 A3 1.92758 -0.00020 -0.00001 -0.00060 -0.00061 1.92697 A4 1.91543 -0.00014 0.00043 -0.00012 0.00031 1.91573 A5 1.85127 0.00002 0.00010 -0.00015 -0.00005 1.85122 A6 1.92457 0.00016 -0.00010 0.00054 0.00044 1.92501 A7 1.93981 -0.00000 0.00028 0.00004 0.00033 1.94014 A8 1.91317 0.00002 -0.00036 -0.00002 -0.00038 1.91279 A9 1.93029 0.00009 -0.00002 0.00033 0.00031 1.93060 A10 1.89432 -0.00003 0.00035 0.00002 0.00037 1.89469 A11 1.89879 -0.00005 -0.00003 -0.00024 -0.00027 1.89852 A12 1.88630 -0.00003 -0.00022 -0.00015 -0.00038 1.88592 A13 1.93899 -0.00001 0.00018 -0.00010 0.00008 1.93908 A14 1.93801 0.00004 -0.00016 0.00001 -0.00015 1.93786 A15 1.91762 -0.00001 0.00005 0.00002 0.00007 1.91769 A16 1.89392 -0.00001 0.00002 -0.00002 -0.00001 1.89391 A17 1.88601 0.00001 -0.00014 -0.00005 -0.00020 1.88581 A18 1.88775 -0.00001 0.00005 0.00015 0.00020 1.88795 A19 1.93128 -0.00001 0.00005 0.00008 0.00013 1.93141 A20 1.91589 -0.00002 0.00034 -0.00001 0.00033 1.91622 A21 1.93694 0.00009 -0.00031 0.00020 -0.00011 1.93683 A22 1.88650 -0.00000 -0.00008 -0.00017 -0.00025 1.88625 A23 1.89865 -0.00004 0.00022 -0.00006 0.00016 1.89881 A24 1.89344 -0.00002 -0.00022 -0.00006 -0.00028 1.89316 A25 2.21327 -0.00025 -0.00021 -0.00061 -0.00090 2.21236 A26 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0.00057 -0.00042 -0.08652 D126 0.02545 -0.00002 0.00006 -0.00043 -0.00037 0.02508 D127 -3.12133 0.00000 -0.00069 -0.00006 -0.00074 -3.12207 D128 -3.04068 0.00001 -0.00014 -0.00043 -0.00057 -3.04125 D129 0.08054 -0.00004 0.00044 -0.00111 -0.00067 0.07987 D130 -0.00840 0.00002 -0.00019 0.00028 0.00009 -0.00831 D131 3.11282 -0.00004 0.00039 -0.00040 -0.00001 3.11281 D132 -0.02282 0.00001 -0.00003 0.00051 0.00048 -0.02234 D133 3.12625 0.00000 -0.00008 0.00007 -0.00001 3.12624 D134 3.12398 -0.00001 0.00071 0.00014 0.00085 3.12484 D135 -0.01013 -0.00002 0.00066 -0.00030 0.00036 -0.00977 D136 0.00300 -0.00001 0.00014 -0.00044 -0.00030 0.00270 D137 -3.13287 -0.00000 0.00016 -0.00029 -0.00013 -3.13300 D138 3.13708 -0.00000 0.00019 0.00001 0.00019 3.13728 D139 0.00121 0.00001 0.00021 0.00016 0.00037 0.00158 D140 0.01405 0.00002 -0.00026 0.00028 0.00002 0.01407 D141 -3.12613 0.00003 -0.00026 0.00038 0.00012 -3.12601 D142 -3.13326 0.00000 -0.00028 0.00013 -0.00015 -3.13341 D143 0.00975 0.00001 -0.00028 0.00022 -0.00006 0.00969 D144 -0.01131 -0.00002 0.00029 -0.00021 0.00008 -0.01123 D145 -3.13269 0.00003 -0.00028 0.00047 0.00019 -3.13250 D146 3.12888 -0.00003 0.00028 -0.00030 -0.00001 3.12886 D147 0.00749 0.00002 -0.00028 0.00038 0.00010 0.00759 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.285631 0.001800 NO RMS Displacement 0.041335 0.001200 NO Predicted change in Energy=-1.723832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310151 2.750028 1.122127 2 6 0 -1.645162 3.974373 0.475477 3 1 0 -1.855180 4.017756 -0.592092 4 1 0 -2.024560 4.886122 0.941658 5 1 0 -0.563116 3.945369 0.619967 6 6 0 -1.955548 2.699758 2.613349 7 1 0 -2.410652 1.831857 3.096918 8 1 0 -0.873838 2.649693 2.757638 9 1 0 -2.324184 3.596784 3.112638 10 6 0 -3.836460 2.810801 0.952662 11 1 0 -4.312771 1.958150 1.441662 12 1 0 -4.223329 3.723655 1.410706 13 1 0 -4.112114 2.809909 -0.101369 14 7 0 -1.775409 1.496859 0.529852 15 6 0 -1.859376 1.115927 -0.753523 16 6 0 -1.276300 -0.278166 -1.114345 17 6 0 -2.225982 -1.442055 -0.820051 18 6 0 -3.500746 -1.254449 -0.289777 19 6 0 -4.361138 -2.335085 -0.106020 20 6 0 -3.958561 -3.619435 -0.451360 21 6 0 -2.689885 -3.815557 -0.992056 22 6 0 -1.836078 -2.735588 -1.179646 23 1 0 -0.856788 -2.903931 -1.611627 24 1 0 -2.366601 -4.810397 -1.274637 25 1 0 -4.625668 -4.460169 -0.304075 26 1 0 -5.346501 -2.167412 0.312226 27 1 0 -3.836592 -0.264681 -0.010123 28 7 0 0.118125 -0.536191 -0.663986 29 6 0 1.197388 -0.404597 -1.668755 30 6 0 2.201482 0.707142 -1.429561 31 6 0 3.535333 0.502059 -1.784946 32 6 0 4.473999 1.520201 -1.646329 33 6 0 4.089977 2.758919 -1.141972 34 6 0 2.762319 2.970380 -0.780104 35 6 0 1.825008 1.952453 -0.925636 36 1 0 0.797729 2.131226 -0.634965 37 1 0 2.453969 3.930899 -0.384455 38 1 0 4.819631 3.551418 -1.026892 39 1 0 5.505973 1.341895 -1.924416 40 1 0 3.845095 -0.463941 -2.168208 41 1 0 1.727364 -1.350313 -1.770816 42 1 0 0.702240 -0.230493 -2.624145 43 6 0 0.370228 -0.897197 0.623120 44 6 0 1.731447 -1.419582 0.990550 45 6 0 2.471904 -0.746194 1.963821 46 6 0 3.690218 -1.258161 2.393782 47 6 0 4.165346 -2.459889 1.874466 48 6 0 3.418943 -3.145792 0.921301 49 6 0 2.208300 -2.625256 0.474445 50 1 0 1.630816 -3.171333 -0.261611 51 1 0 3.776731 -4.088141 0.524582 52 1 0 5.111277 -2.862671 2.215725 53 1 0 4.265715 -0.722496 3.138938 54 1 0 2.094874 0.180338 2.378877 55 8 0 -0.492639 -0.818973 1.504716 56 1 0 -1.202806 -0.218085 -2.198814 57 8 0 -2.371376 1.780259 -1.656536 58 1 0 -1.402618 0.793798 1.164092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1906377 0.1352359 0.1010975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2952.3597888287 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.93D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001744 -0.000235 -0.000710 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46263987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3365 1000. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3788. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3714 67. Error on total polarization charges = 0.02357 SCF Done: E(RB3LYP) = -1267.99643811 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109446 0.000109987 0.000215773 2 6 -0.000072316 -0.000165275 -0.000113814 3 1 0.000110759 0.000019485 0.000011379 4 1 0.000030288 0.000052587 0.000022928 5 1 0.000028681 -0.000010892 0.000065530 6 6 -0.000054555 0.000031399 -0.000091617 7 1 0.000001467 -0.000014235 -0.000017762 8 1 -0.000048903 -0.000024273 0.000031937 9 1 -0.000011391 0.000017465 0.000010216 10 6 0.000072104 0.000025432 0.000084602 11 1 0.000024079 -0.000020602 -0.000042605 12 1 -0.000053686 0.000028489 0.000013881 13 1 -0.000062572 0.000020965 -0.000054369 14 7 -0.000043080 0.000091331 -0.000201619 15 6 0.000149417 0.000208618 -0.000389502 16 6 0.000035632 -0.000276768 0.000292709 17 6 0.000055851 -0.000127298 0.000218594 18 6 0.000035152 0.000201379 -0.000169627 19 6 -0.000049394 0.000139888 0.000155879 20 6 -0.000009019 -0.000167512 -0.000035949 21 6 0.000071730 -0.000003821 -0.000175218 22 6 -0.000049234 0.000184186 0.000012406 23 1 -0.000047644 -0.000000072 -0.000015024 24 1 -0.000023077 -0.000040195 0.000000684 25 1 0.000047725 -0.000003210 -0.000031426 26 1 -0.000012231 0.000018743 -0.000006213 27 1 -0.000044240 0.000016413 -0.000006147 28 7 0.000245997 0.000285777 -0.000063379 29 6 0.000110570 -0.000176406 -0.000114270 30 6 -0.000025612 0.000301371 -0.000051902 31 6 0.000038244 -0.000055791 0.000008004 32 6 0.000044192 -0.000068712 -0.000022258 33 6 -0.000059984 0.000039416 0.000063292 34 6 -0.000014700 0.000031138 0.000084361 35 6 -0.000102668 -0.000071059 -0.000013942 36 1 0.000020937 0.000069801 -0.000057671 37 1 -0.000013426 0.000034339 -0.000004443 38 1 0.000016672 0.000016211 0.000036218 39 1 -0.000009204 -0.000032199 -0.000000137 40 1 0.000062431 -0.000050371 0.000012402 41 1 0.000028164 -0.000052864 0.000114347 42 1 -0.000079844 -0.000183871 0.000032114 43 6 -0.000125667 -0.000754599 0.000613393 44 6 0.000202969 0.000146421 -0.000431127 45 6 0.000010193 0.000102723 0.000019794 46 6 -0.000081306 -0.000006291 -0.000000407 47 6 -0.000065242 -0.000008496 0.000050787 48 6 0.000124429 -0.000048392 -0.000123508 49 6 0.000044723 -0.000129080 0.000232637 50 1 -0.000038525 -0.000057672 -0.000047519 51 1 -0.000009971 -0.000002606 -0.000020992 52 1 -0.000010471 -0.000026256 0.000023820 53 1 -0.000007732 0.000009226 0.000014414 54 1 -0.000022204 0.000031807 -0.000046483 55 8 -0.000322318 0.000426967 -0.000074126 56 1 -0.000112540 0.000063040 -0.000059106 57 8 0.000093969 0.000066374 0.000109531 58 1 -0.000133063 -0.000212159 -0.000069471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754599 RMS 0.000133230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594010 RMS 0.000099186 Search for a local minimum. Step number 16 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -2.03D-05 DEPred=-1.72D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.2123D+00 4.5873D-01 Trust test= 1.18D+00 RLast= 1.53D-01 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00097 0.00343 0.00353 0.00396 0.00406 Eigenvalues --- 0.00741 0.00813 0.00874 0.01035 0.01425 Eigenvalues --- 0.01445 0.01606 0.01678 0.01799 0.02028 Eigenvalues --- 0.02217 0.02251 0.02265 0.02271 0.02273 Eigenvalues --- 0.02280 0.02288 0.02292 0.02293 0.02294 Eigenvalues --- 0.02295 0.02297 0.02300 0.02301 0.02302 Eigenvalues --- 0.02304 0.02305 0.02306 0.02308 0.02310 Eigenvalues --- 0.02310 0.02313 0.02317 0.02369 0.02743 Eigenvalues --- 0.03885 0.04439 0.04654 0.04884 0.05255 Eigenvalues --- 0.05501 0.05520 0.05528 0.05544 0.05686 Eigenvalues --- 0.05689 0.05730 0.06126 0.06516 0.06701 Eigenvalues --- 0.06935 0.07576 0.10606 0.13753 0.15299 Eigenvalues --- 0.15426 0.15841 0.15956 0.15986 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16008 0.16015 0.16020 0.16029 0.16066 Eigenvalues --- 0.16073 0.20061 0.21983 0.21995 0.21996 Eigenvalues --- 0.22001 0.22022 0.22043 0.22297 0.22823 Eigenvalues --- 0.23305 0.23426 0.23477 0.23744 0.24542 Eigenvalues --- 0.24816 0.24974 0.25215 0.25865 0.27465 Eigenvalues --- 0.28192 0.29295 0.29331 0.29588 0.30622 Eigenvalues --- 0.31174 0.31999 0.33168 0.33967 0.34100 Eigenvalues --- 0.34588 0.34965 0.35032 0.35053 0.35074 Eigenvalues --- 0.35151 0.35184 0.35198 0.35216 0.35304 Eigenvalues --- 0.35632 0.35874 0.35924 0.35946 0.35961 Eigenvalues --- 0.35970 0.35975 0.35983 0.36002 0.36006 Eigenvalues --- 0.36009 0.36012 0.36025 0.36036 0.36186 Eigenvalues --- 0.36554 0.36655 0.37545 0.40452 0.43453 Eigenvalues --- 0.43555 0.43574 0.43590 0.43619 0.43689 Eigenvalues --- 0.44959 0.47658 0.47718 0.47796 0.47949 Eigenvalues --- 0.47992 0.48301 0.48339 0.48389 0.48569 Eigenvalues --- 0.48582 0.48662 0.50324 0.55417 0.59936 Eigenvalues --- 0.64101 0.91828 0.95277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.50626588D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95046 1.69515 -2.00000 0.07475 0.06467 RFO-DIIS coefs: 0.22720 0.06869 -0.08093 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00975431 RMS(Int)= 0.00001715 Iteration 2 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90268 -0.00001 -0.00012 0.00001 -0.00011 2.90257 R2 2.89814 0.00012 0.00027 0.00000 0.00027 2.89841 R3 2.90430 0.00003 0.00008 -0.00006 0.00002 2.90432 R4 2.80748 0.00007 0.00011 0.00009 0.00020 2.80768 R5 2.05771 0.00011 0.00025 -0.00006 0.00019 2.05790 R6 2.06366 0.00004 0.00007 0.00004 0.00010 2.06376 R7 2.06365 0.00004 0.00007 -0.00005 0.00002 2.06367 R8 2.06509 0.00002 0.00004 -0.00002 0.00002 2.06511 R9 2.06441 0.00005 0.00011 -0.00003 0.00008 2.06449 R10 2.06131 0.00002 0.00005 -0.00000 0.00005 2.06135 R11 2.06405 0.00004 0.00007 0.00001 0.00008 2.06413 R12 2.06385 0.00005 0.00012 -0.00003 0.00009 2.06394 R13 2.05882 -0.00006 -0.00012 -0.00003 -0.00015 2.05867 R14 2.53478 0.00010 -0.00022 0.00031 0.00009 2.53487 R15 1.92300 0.00026 0.00045 0.00011 0.00056 1.92356 R16 2.93587 0.00004 0.00027 -0.00019 0.00007 2.93595 R17 2.32898 0.00014 0.00037 -0.00028 0.00009 2.32907 R18 2.89266 0.00002 0.00022 -0.00003 0.00019 2.89286 R19 2.81171 0.00030 0.00025 -0.00005 0.00020 2.81190 R20 2.05719 -0.00013 -0.00025 0.00005 -0.00020 2.05699 R21 2.63304 0.00025 0.00041 0.00005 0.00046 2.63350 R22 2.64194 -0.00006 -0.00005 -0.00002 -0.00007 2.64188 R23 2.63332 -0.00006 0.00001 -0.00014 -0.00013 2.63319 R24 2.04461 0.00002 -0.00002 -0.00002 -0.00003 2.04458 R25 2.62589 0.00018 0.00021 0.00006 0.00027 2.62616 R26 2.04753 0.00002 0.00005 -0.00002 0.00003 2.04756 R27 2.63232 -0.00003 -0.00001 -0.00012 -0.00012 2.63220 R28 2.04716 0.00003 0.00006 -0.00000 0.00006 2.04722 R29 2.62564 0.00015 0.00021 0.00003 0.00024 2.62588 R30 2.04761 0.00003 0.00006 -0.00001 0.00005 2.04766 R31 2.04750 -0.00002 0.00002 -0.00001 0.00001 2.04751 R32 2.79762 0.00016 0.00069 -0.00067 0.00002 2.79764 R33 2.57067 0.00030 0.00010 0.00043 0.00053 2.57119 R34 2.86677 0.00009 0.00018 0.00020 0.00038 2.86715 R35 2.05769 0.00002 -0.00025 0.00022 -0.00003 2.05766 R36 2.05993 -0.00014 -0.00023 0.00004 -0.00019 2.05974 R37 2.63718 0.00012 0.00014 0.00013 0.00027 2.63745 R38 2.63647 0.00007 0.00024 -0.00021 0.00003 2.63650 R39 2.62999 0.00005 0.00020 -0.00020 -0.00000 2.62999 R40 2.04929 0.00006 0.00008 0.00006 0.00014 2.04943 R41 2.62955 0.00014 0.00005 0.00013 0.00018 2.62974 R42 2.04763 0.00002 0.00005 -0.00001 0.00004 2.04766 R43 2.63096 0.00006 0.00019 -0.00015 0.00004 2.63100 R44 2.04727 0.00003 0.00006 -0.00001 0.00005 2.04733 R45 2.62931 0.00012 0.00006 0.00019 0.00025 2.62955 R46 2.04773 0.00003 0.00004 0.00002 0.00006 2.04779 R47 2.04558 0.00009 0.00001 0.00010 0.00011 2.04569 R48 2.84139 -0.00018 -0.00038 -0.00019 -0.00056 2.84083 R49 2.33583 0.00048 0.00049 -0.00001 0.00048 2.33631 R50 2.63817 0.00004 0.00016 -0.00008 0.00008 2.63825 R51 2.63710 0.00016 0.00015 0.00010 0.00025 2.63735 R52 2.62615 0.00007 0.00008 0.00001 0.00010 2.62625 R53 2.04657 0.00002 0.00006 -0.00005 0.00001 2.04658 R54 2.63180 0.00007 0.00011 -0.00007 0.00005 2.63185 R55 2.04701 0.00001 0.00003 -0.00002 0.00001 2.04702 R56 2.62944 0.00014 0.00019 0.00005 0.00024 2.62968 R57 2.04709 0.00003 0.00006 -0.00000 0.00006 2.04715 R58 2.62957 0.00000 0.00004 -0.00008 -0.00004 2.62953 R59 2.04704 0.00001 0.00002 -0.00003 -0.00001 2.04703 R60 2.04708 0.00000 -0.00001 0.00002 0.00000 2.04708 A1 1.91280 0.00011 0.00046 0.00019 0.00065 1.91345 A2 1.93051 0.00001 0.00005 -0.00005 -0.00001 1.93050 A3 1.92697 -0.00012 -0.00084 0.00025 -0.00059 1.92638 A4 1.91573 -0.00011 -0.00036 -0.00012 -0.00048 1.91525 A5 1.85122 0.00001 0.00011 -0.00005 0.00006 1.85128 A6 1.92501 0.00010 0.00060 -0.00022 0.00038 1.92539 A7 1.94014 -0.00002 -0.00006 -0.00022 -0.00028 1.93985 A8 1.91279 0.00003 0.00012 0.00015 0.00026 1.91305 A9 1.93060 0.00008 0.00024 0.00022 0.00046 1.93107 A10 1.89469 -0.00003 -0.00035 -0.00003 -0.00038 1.89431 A11 1.89852 -0.00003 -0.00001 -0.00012 -0.00013 1.89839 A12 1.88592 -0.00003 0.00006 -0.00000 0.00006 1.88598 A13 1.93908 -0.00002 -0.00003 -0.00017 -0.00019 1.93888 A14 1.93786 0.00005 0.00021 0.00003 0.00024 1.93810 A15 1.91769 -0.00000 -0.00008 0.00011 0.00003 1.91772 A16 1.89391 -0.00002 0.00001 -0.00006 -0.00005 1.89386 A17 1.88581 0.00001 0.00001 0.00001 0.00002 1.88583 A18 1.88795 -0.00002 -0.00012 0.00008 -0.00005 1.88790 A19 1.93141 -0.00001 -0.00012 0.00004 -0.00009 1.93132 A20 1.91622 -0.00004 -0.00018 0.00002 -0.00016 1.91606 A21 1.93683 0.00009 0.00045 0.00002 0.00047 1.93730 A22 1.88625 0.00001 -0.00006 0.00001 -0.00005 1.88620 A23 1.89881 -0.00005 -0.00021 -0.00013 -0.00033 1.89847 A24 1.89316 -0.00000 0.00011 0.00004 0.00015 1.89332 A25 2.21236 -0.00017 -0.00028 -0.00028 -0.00049 2.21187 A26 2.05575 0.00014 0.00089 -0.00008 0.00088 2.05662 A27 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0.00177 -0.08476 D126 0.02508 -0.00002 -0.00038 -0.00006 -0.00044 0.02464 D127 -3.12207 0.00001 0.00034 0.00024 0.00058 -3.12149 D128 -3.04125 0.00003 -0.00012 -0.00033 -0.00045 -3.04170 D129 0.07987 -0.00001 -0.00137 -0.00056 -0.00192 0.07795 D130 -0.00831 0.00002 0.00062 -0.00002 0.00060 -0.00771 D131 3.11281 -0.00003 -0.00063 -0.00024 -0.00087 3.11194 D132 -0.02234 0.00001 0.00015 0.00015 0.00030 -0.02204 D133 3.12624 0.00001 0.00005 0.00009 0.00014 3.12638 D134 3.12484 -0.00002 -0.00058 -0.00015 -0.00072 3.12411 D135 -0.00977 -0.00002 -0.00067 -0.00022 -0.00089 -0.01065 D136 0.00270 -0.00001 -0.00015 -0.00017 -0.00032 0.00238 D137 -3.13300 -0.00001 0.00006 -0.00020 -0.00014 -3.13314 D138 3.13728 -0.00001 -0.00005 -0.00010 -0.00015 3.13712 D139 0.00158 0.00000 0.00015 -0.00013 0.00002 0.00160 D140 0.01407 0.00001 0.00038 0.00009 0.00047 0.01455 D141 -3.12601 0.00002 0.00056 0.00011 0.00067 -3.12534 D142 -3.13341 0.00001 0.00018 0.00012 0.00030 -3.13311 D143 0.00969 0.00002 0.00036 0.00014 0.00050 0.01019 D144 -0.01123 -0.00001 -0.00062 0.00000 -0.00062 -0.01184 D145 -3.13250 0.00003 0.00061 0.00023 0.00084 -3.13166 D146 3.12886 -0.00002 -0.00080 -0.00001 -0.00082 3.12805 D147 0.00759 0.00002 0.00043 0.00021 0.00064 0.00823 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.041714 0.001800 NO RMS Displacement 0.009752 0.001200 NO Predicted change in Energy=-5.898613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303626 2.750384 1.123793 2 6 0 -1.639161 3.971975 0.471556 3 1 0 -1.853491 4.012845 -0.595356 4 1 0 -2.015412 4.885723 0.936502 5 1 0 -0.556543 3.941916 0.611577 6 6 0 -1.943560 2.702203 2.613921 7 1 0 -2.397816 1.835471 3.100402 8 1 0 -0.861368 2.651279 2.754579 9 1 0 -2.309552 3.600377 3.113147 10 6 0 -3.830532 2.813574 0.960601 11 1 0 -4.306066 1.961256 1.451030 12 1 0 -4.214026 3.726687 1.421076 13 1 0 -4.110964 2.813647 -0.092088 14 7 0 -1.773037 1.495257 0.531661 15 6 0 -1.859080 1.114710 -0.751741 16 6 0 -1.274564 -0.278484 -1.113875 17 6 0 -2.225904 -1.441193 -0.819746 18 6 0 -3.498725 -1.252323 -0.284637 19 6 0 -4.361189 -2.331386 -0.101854 20 6 0 -3.963135 -3.615695 -0.453120 21 6 0 -2.696695 -3.813201 -0.998367 22 6 0 -1.840692 -2.734589 -1.184707 23 1 0 -0.863174 -2.904030 -1.620264 24 1 0 -2.376634 -4.807900 -1.285185 25 1 0 -4.632236 -4.455159 -0.307410 26 1 0 -5.344762 -2.162608 0.320184 27 1 0 -3.831171 -0.262877 0.000106 28 7 0 0.120077 -0.537518 -0.664425 29 6 0 1.199548 -0.402990 -1.668601 30 6 0 2.198533 0.713443 -1.428612 31 6 0 3.531523 0.517111 -1.792622 32 6 0 4.466123 1.538781 -1.652528 33 6 0 4.079015 2.772562 -1.138259 34 6 0 2.752386 2.975221 -0.767609 35 6 0 1.819071 1.953623 -0.914336 36 1 0 0.792480 2.125668 -0.617039 37 1 0 2.441566 3.931692 -0.364075 38 1 0 4.805390 3.568027 -1.022642 39 1 0 5.497388 1.367068 -1.937390 40 1 0 3.843856 -0.444720 -2.184399 41 1 0 1.734400 -1.346125 -1.768937 42 1 0 0.705365 -0.232486 -2.625023 43 6 0 0.373582 -0.900018 0.622280 44 6 0 1.732996 -1.427506 0.987882 45 6 0 2.471587 -0.762061 1.968071 46 6 0 3.688900 -1.277645 2.396713 47 6 0 4.165086 -2.475193 1.868714 48 6 0 3.420561 -3.153473 0.908467 49 6 0 2.211129 -2.629021 0.462984 50 1 0 1.634971 -3.169765 -0.278034 51 1 0 3.778807 -4.092922 0.505347 52 1 0 5.110273 -2.880794 2.208793 53 1 0 4.262778 -0.748023 3.147426 54 1 0 2.093268 0.160758 2.390186 55 8 0 -0.487966 -0.819300 1.505294 56 1 0 -1.201702 -0.217536 -2.198232 57 8 0 -2.373988 1.778471 -1.653585 58 1 0 -1.398330 0.792142 1.165185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1903022 0.1353924 0.1010970 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2952.1976199514 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.91D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001009 -0.000448 0.000134 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46311123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3076 1582. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3656 97. Error on total polarization charges = 0.02357 SCF Done: E(RB3LYP) = -1267.99645174 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050375 0.000035788 0.000144805 2 6 -0.000028661 -0.000043188 -0.000057521 3 1 0.000035331 0.000004935 0.000010058 4 1 0.000005444 0.000014249 0.000005933 5 1 -0.000009382 0.000026938 0.000024455 6 6 -0.000012024 0.000011598 -0.000037252 7 1 0.000000213 -0.000005392 -0.000010034 8 1 -0.000022460 -0.000012108 0.000014410 9 1 0.000000787 0.000005778 0.000008147 10 6 0.000022553 0.000007778 0.000027711 11 1 0.000009121 -0.000007303 -0.000016403 12 1 -0.000020885 0.000007881 0.000009276 13 1 -0.000002670 0.000006212 -0.000024303 14 7 -0.000049801 0.000067000 -0.000154642 15 6 0.000090274 0.000146781 -0.000215855 16 6 -0.000062909 -0.000088690 0.000162890 17 6 0.000073763 -0.000149655 0.000066154 18 6 -0.000007254 0.000090968 -0.000093222 19 6 -0.000020683 0.000068900 0.000090672 20 6 0.000014306 -0.000089072 -0.000017789 21 6 0.000019008 0.000008665 -0.000089852 22 6 -0.000040445 0.000098378 0.000032687 23 1 -0.000049195 -0.000005974 0.000007042 24 1 -0.000008462 -0.000015313 0.000010862 25 1 0.000010603 0.000005131 -0.000012575 26 1 -0.000005280 0.000008921 -0.000003730 27 1 -0.000010866 0.000009232 -0.000007141 28 7 0.000243712 0.000069401 -0.000120494 29 6 -0.000009600 -0.000056429 -0.000023886 30 6 -0.000039152 0.000194504 0.000014229 31 6 0.000043247 -0.000037604 0.000033854 32 6 0.000058723 -0.000034268 -0.000029815 33 6 -0.000042938 0.000055762 0.000017213 34 6 0.000011128 -0.000014215 0.000067723 35 6 -0.000029236 -0.000076337 -0.000037935 36 1 -0.000003298 -0.000002623 -0.000009550 37 1 -0.000000276 0.000007858 0.000004237 38 1 -0.000001785 0.000003148 0.000007971 39 1 -0.000003947 -0.000014073 0.000002064 40 1 0.000019375 -0.000017295 0.000006002 41 1 0.000023667 0.000027833 0.000037091 42 1 -0.000025512 -0.000086048 -0.000004751 43 6 -0.000096726 -0.000406437 0.000192226 44 6 0.000215968 0.000079980 -0.000204212 45 6 -0.000053648 0.000042742 -0.000010613 46 6 -0.000025302 -0.000002097 0.000008059 47 6 -0.000035425 0.000000475 0.000019391 48 6 0.000048530 0.000002825 -0.000062673 49 6 -0.000012356 -0.000091590 0.000115278 50 1 -0.000035580 -0.000040300 -0.000005844 51 1 -0.000005479 -0.000001653 -0.000007693 52 1 -0.000001825 -0.000009719 0.000009326 53 1 -0.000004029 0.000004107 0.000007491 54 1 -0.000001978 0.000017912 -0.000022156 55 8 -0.000155557 0.000250889 0.000048807 56 1 -0.000052171 0.000010971 -0.000035219 57 8 0.000020438 -0.000009768 0.000084125 58 1 -0.000029771 -0.000076388 0.000024969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406437 RMS 0.000071807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290107 RMS 0.000051285 Search for a local minimum. Step number 17 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.36D-05 DEPred=-5.90D-06 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 1.2123D+00 1.1968D-01 Trust test= 2.31D+00 RLast= 3.99D-02 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00093 0.00343 0.00349 0.00374 0.00408 Eigenvalues --- 0.00718 0.00763 0.00818 0.00909 0.01371 Eigenvalues --- 0.01445 0.01608 0.01674 0.01771 0.01994 Eigenvalues --- 0.02214 0.02236 0.02255 0.02271 0.02273 Eigenvalues --- 0.02277 0.02282 0.02288 0.02293 0.02293 Eigenvalues --- 0.02295 0.02298 0.02300 0.02301 0.02303 Eigenvalues --- 0.02304 0.02305 0.02306 0.02309 0.02310 Eigenvalues --- 0.02311 0.02314 0.02318 0.02383 0.02832 Eigenvalues --- 0.03690 0.04349 0.04648 0.04923 0.05241 Eigenvalues --- 0.05506 0.05527 0.05531 0.05545 0.05686 Eigenvalues --- 0.05689 0.05716 0.06158 0.06567 0.06665 Eigenvalues --- 0.06924 0.07855 0.10576 0.13724 0.15292 Eigenvalues --- 0.15413 0.15595 0.15957 0.15965 0.15989 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16005 0.16009 0.16026 0.16032 0.16040 Eigenvalues --- 0.16079 0.19689 0.21586 0.21991 0.21997 Eigenvalues --- 0.22000 0.22002 0.22027 0.22092 0.22389 Eigenvalues --- 0.23266 0.23376 0.23462 0.23734 0.24322 Eigenvalues --- 0.24689 0.24950 0.25288 0.25752 0.27062 Eigenvalues --- 0.28330 0.29252 0.29339 0.29603 0.30222 Eigenvalues --- 0.31622 0.32208 0.32945 0.33238 0.34101 Eigenvalues --- 0.34285 0.34878 0.35039 0.35053 0.35076 Eigenvalues --- 0.35139 0.35179 0.35200 0.35217 0.35260 Eigenvalues --- 0.35456 0.35873 0.35916 0.35945 0.35962 Eigenvalues --- 0.35964 0.35973 0.35979 0.35990 0.36005 Eigenvalues --- 0.36010 0.36012 0.36026 0.36035 0.36098 Eigenvalues --- 0.36227 0.36818 0.37529 0.41222 0.43471 Eigenvalues --- 0.43550 0.43577 0.43590 0.43620 0.43777 Eigenvalues --- 0.44928 0.47500 0.47678 0.47837 0.47963 Eigenvalues --- 0.47997 0.48254 0.48354 0.48362 0.48430 Eigenvalues --- 0.48573 0.48583 0.50791 0.55190 0.59829 Eigenvalues --- 0.64594 0.91077 0.95276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.75976107D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60741 -0.05396 -0.61217 -0.45188 0.38835 RFO-DIIS coefs: -0.01875 0.14100 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00905475 RMS(Int)= 0.00002768 Iteration 2 RMS(Cart)= 0.00004034 RMS(Int)= 0.00001839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90257 -0.00002 -0.00012 -0.00008 -0.00020 2.90237 R2 2.89841 0.00004 0.00030 -0.00003 0.00027 2.89868 R3 2.90432 0.00001 -0.00002 0.00002 0.00000 2.90432 R4 2.80768 0.00007 0.00018 -0.00001 0.00017 2.80785 R5 2.05790 0.00003 0.00026 -0.00006 0.00021 2.05811 R6 2.06376 0.00001 0.00012 -0.00004 0.00008 2.06384 R7 2.06367 0.00000 0.00005 -0.00006 -0.00001 2.06366 R8 2.06511 0.00001 -0.00002 0.00004 0.00002 2.06514 R9 2.06449 0.00002 0.00010 -0.00001 0.00010 2.06459 R10 2.06135 0.00001 0.00005 -0.00002 0.00004 2.06139 R11 2.06413 0.00001 0.00008 -0.00001 0.00007 2.06420 R12 2.06394 0.00002 0.00012 -0.00004 0.00008 2.06402 R13 2.05867 -0.00000 -0.00027 0.00018 -0.00010 2.05857 R14 2.53487 0.00008 0.00008 -0.00005 0.00003 2.53490 R15 1.92356 0.00006 0.00085 -0.00038 0.00047 1.92403 R16 2.93595 0.00010 0.00027 0.00022 0.00049 2.93644 R17 2.32907 0.00003 0.00022 -0.00016 0.00006 2.32913 R18 2.89286 0.00000 -0.00018 0.00021 0.00004 2.89289 R19 2.81190 0.00009 0.00023 -0.00025 -0.00003 2.81188 R20 2.05699 -0.00006 -0.00021 -0.00003 -0.00023 2.05675 R21 2.63350 0.00012 0.00072 -0.00014 0.00057 2.63407 R22 2.64188 -0.00008 -0.00031 0.00008 -0.00023 2.64165 R23 2.63319 -0.00005 -0.00020 -0.00002 -0.00022 2.63297 R24 2.04458 0.00001 -0.00015 0.00014 -0.00001 2.04457 R25 2.62616 0.00009 0.00036 -0.00004 0.00032 2.62648 R26 2.04756 0.00001 0.00003 0.00000 0.00003 2.04759 R27 2.63220 -0.00002 -0.00021 0.00004 -0.00018 2.63203 R28 2.04722 0.00001 0.00007 -0.00002 0.00004 2.04726 R29 2.62588 0.00006 0.00032 -0.00006 0.00026 2.62614 R30 2.04766 0.00001 0.00007 -0.00004 0.00003 2.04768 R31 2.04751 -0.00000 -0.00001 0.00000 -0.00001 2.04750 R32 2.79764 0.00008 0.00018 -0.00010 0.00008 2.79772 R33 2.57119 0.00016 0.00060 -0.00000 0.00059 2.57179 R34 2.86715 0.00008 0.00044 -0.00005 0.00039 2.86754 R35 2.05766 -0.00004 -0.00007 -0.00005 -0.00012 2.05755 R36 2.05974 -0.00005 -0.00025 0.00002 -0.00023 2.05951 R37 2.63745 0.00008 0.00024 0.00005 0.00029 2.63773 R38 2.63650 -0.00004 0.00019 -0.00030 -0.00011 2.63639 R39 2.62999 -0.00000 0.00004 -0.00009 -0.00005 2.62994 R40 2.04943 0.00002 0.00013 -0.00002 0.00012 2.04954 R41 2.62974 0.00006 0.00015 0.00004 0.00019 2.62992 R42 2.04766 0.00001 0.00003 0.00001 0.00004 2.04770 R43 2.63100 -0.00001 0.00008 -0.00011 -0.00004 2.63096 R44 2.04733 0.00001 0.00007 -0.00003 0.00004 2.04736 R45 2.62955 0.00007 0.00022 0.00002 0.00024 2.62979 R46 2.04779 0.00001 0.00004 0.00000 0.00005 2.04784 R47 2.04569 0.00000 0.00012 -0.00006 0.00006 2.04575 R48 2.84083 -0.00009 -0.00068 -0.00006 -0.00073 2.84009 R49 2.33631 0.00021 0.00057 -0.00010 0.00047 2.33679 R50 2.63825 0.00005 -0.00002 0.00016 0.00014 2.63839 R51 2.63735 0.00008 0.00033 -0.00007 0.00026 2.63760 R52 2.62625 0.00002 0.00010 -0.00003 0.00007 2.62632 R53 2.04658 0.00001 0.00003 -0.00002 0.00001 2.04660 R54 2.63185 0.00001 0.00005 -0.00003 0.00002 2.63187 R55 2.04702 0.00001 -0.00000 0.00001 0.00001 2.04703 R56 2.62968 0.00005 0.00028 -0.00007 0.00021 2.62989 R57 2.04715 0.00001 0.00007 -0.00003 0.00005 2.04719 R58 2.62953 -0.00001 -0.00007 -0.00004 -0.00011 2.62942 R59 2.04703 0.00000 -0.00002 0.00001 -0.00001 2.04701 R60 2.04708 -0.00002 -0.00002 -0.00007 -0.00009 2.04699 A1 1.91345 0.00002 0.00088 -0.00027 0.00061 1.91406 A2 1.93050 -0.00001 0.00013 -0.00028 -0.00015 1.93035 A3 1.92638 0.00002 -0.00102 0.00097 -0.00005 1.92633 A4 1.91525 -0.00002 -0.00072 0.00021 -0.00051 1.91474 A5 1.85128 -0.00001 -0.00001 0.00008 0.00007 1.85135 A6 1.92539 0.00000 0.00073 -0.00069 0.00004 1.92543 A7 1.93985 0.00001 -0.00032 0.00012 -0.00020 1.93965 A8 1.91305 -0.00001 0.00040 -0.00029 0.00011 1.91316 A9 1.93107 0.00004 0.00058 -0.00006 0.00052 1.93159 A10 1.89431 -0.00001 -0.00050 0.00014 -0.00036 1.89395 A11 1.89839 -0.00001 -0.00023 0.00024 0.00001 1.89840 A12 1.88598 -0.00002 0.00006 -0.00016 -0.00010 1.88588 A13 1.93888 -0.00001 -0.00028 0.00008 -0.00021 1.93868 A14 1.93810 0.00003 0.00031 -0.00001 0.00030 1.93839 A15 1.91772 -0.00001 0.00002 -0.00002 0.00000 1.91772 A16 1.89386 -0.00001 -0.00004 -0.00002 -0.00006 1.89381 A17 1.88583 0.00001 0.00008 -0.00002 0.00006 1.88589 A18 1.88790 -0.00001 -0.00009 -0.00002 -0.00010 1.88780 A19 1.93132 -0.00000 -0.00013 0.00000 -0.00013 1.93119 A20 1.91606 -0.00002 -0.00028 0.00009 -0.00019 1.91587 A21 1.93730 0.00003 0.00075 -0.00030 0.00045 1.93775 A22 1.88620 0.00001 -0.00011 0.00012 0.00001 1.88621 A23 1.89847 -0.00002 -0.00041 0.00005 -0.00036 1.89812 A24 1.89332 0.00000 0.00016 0.00005 0.00021 1.89353 A25 2.21187 -0.00003 -0.00065 0.00015 -0.00031 2.21156 A26 2.05662 0.00004 0.00106 -0.00009 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-0.08476 0.00001 0.00206 -0.00110 0.00096 -0.08380 D126 0.02464 0.00000 -0.00045 0.00056 0.00011 0.02475 D127 -3.12149 0.00001 0.00066 0.00034 0.00100 -3.12050 D128 -3.04170 0.00004 -0.00053 0.00117 0.00064 -3.04106 D129 0.07795 0.00001 -0.00249 0.00125 -0.00124 0.07671 D130 -0.00771 0.00000 0.00071 -0.00034 0.00037 -0.00735 D131 3.11194 -0.00002 -0.00125 -0.00027 -0.00151 3.11043 D132 -0.02204 -0.00000 0.00035 -0.00055 -0.00021 -0.02225 D133 3.12638 -0.00000 -0.00001 -0.00004 -0.00005 3.12633 D134 3.12411 -0.00001 -0.00076 -0.00033 -0.00109 3.12302 D135 -0.01065 -0.00001 -0.00112 0.00019 -0.00093 -0.01158 D136 0.00238 -0.00000 -0.00050 0.00031 -0.00019 0.00220 D137 -3.13314 0.00000 -0.00010 0.00020 0.00010 -3.13305 D138 3.13712 -0.00000 -0.00014 -0.00020 -0.00035 3.13678 D139 0.00160 -0.00000 0.00026 -0.00032 -0.00006 0.00153 D140 0.01455 0.00001 0.00075 -0.00009 0.00066 0.01521 D141 -3.12534 0.00001 0.00104 -0.00019 0.00084 -3.12449 D142 -3.13311 0.00000 0.00035 0.00003 0.00038 -3.13273 D143 0.01019 0.00001 0.00064 -0.00008 0.00056 0.01075 D144 -0.01184 -0.00001 -0.00086 0.00011 -0.00075 -0.01260 D145 -3.13166 0.00002 0.00107 0.00003 0.00110 -3.13056 D146 3.12805 -0.00001 -0.00114 0.00021 -0.00093 3.12712 D147 0.00823 0.00001 0.00078 0.00014 0.00092 0.00915 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.043644 0.001800 NO RMS Displacement 0.009054 0.001200 NO Predicted change in Energy=-7.256622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309254 2.744190 1.126588 2 6 0 -1.641521 3.965788 0.477960 3 1 0 -1.851182 4.007049 -0.589976 4 1 0 -2.019882 4.879561 0.941237 5 1 0 -0.559531 3.935924 0.622744 6 6 0 -1.954491 2.693116 2.618041 7 1 0 -2.411187 1.825783 3.101181 8 1 0 -0.872836 2.641149 2.762781 9 1 0 -2.321668 3.590662 3.117566 10 6 0 -3.835580 2.809548 0.958878 11 1 0 -4.313361 1.955624 1.444383 12 1 0 -4.219476 3.721140 1.422123 13 1 0 -4.113186 2.813979 -0.094497 14 7 0 -1.778371 1.489201 0.534200 15 6 0 -1.858385 1.112449 -0.750727 16 6 0 -1.270838 -0.279430 -1.114110 17 6 0 -2.222091 -1.442455 -0.820845 18 6 0 -3.496983 -1.252970 -0.290117 19 6 0 -4.360335 -2.331585 -0.109803 20 6 0 -3.961556 -3.616410 -0.459021 21 6 0 -2.693169 -3.814691 -0.999200 22 6 0 -1.836088 -2.736303 -1.182896 23 1 0 -0.856901 -2.906488 -1.614390 24 1 0 -2.372015 -4.809679 -1.283843 25 1 0 -4.631776 -4.455459 -0.315917 26 1 0 -5.345392 -2.162168 0.308542 27 1 0 -3.830281 -0.263374 -0.006912 28 7 0 0.124217 -0.537987 -0.665716 29 6 0 1.203663 -0.398871 -1.669352 30 6 0 2.197507 0.722104 -1.427887 31 6 0 3.528932 0.535942 -1.803368 32 6 0 4.459155 1.561355 -1.661742 33 6 0 4.069416 2.788880 -1.134389 34 6 0 2.744498 2.981373 -0.752446 35 6 0 1.815447 1.955920 -0.900554 36 1 0 0.790069 2.120076 -0.594625 37 1 0 2.431570 3.932844 -0.338784 38 1 0 4.792351 3.587355 -1.017781 39 1 0 5.489194 1.397336 -1.955511 40 1 0 3.843510 -0.420752 -2.205947 41 1 0 1.743376 -1.339124 -1.770036 42 1 0 0.709778 -0.230564 -2.626178 43 6 0 0.379230 -0.901107 0.620846 44 6 0 1.737381 -1.431274 0.985666 45 6 0 2.470887 -0.773079 1.974634 46 6 0 3.687383 -1.290092 2.403988 47 6 0 4.167812 -2.482351 1.867902 48 6 0 3.428221 -3.153973 0.899042 49 6 0 2.220032 -2.627564 0.452669 50 1 0 1.647606 -3.163958 -0.294309 51 1 0 3.789325 -4.089779 0.490061 52 1 0 5.112291 -2.889235 2.208498 53 1 0 4.257147 -0.765837 3.161576 54 1 0 2.088576 0.144964 2.403528 55 8 0 -0.481178 -0.817598 1.505063 56 1 0 -1.198537 -0.217421 -2.198321 57 8 0 -2.370425 1.778196 -1.652787 58 1 0 -1.401324 0.786049 1.166689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1900749 0.1353787 0.1010758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.7783819754 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.83D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001112 0.000116 -0.000705 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46028667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3395. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3776 3664. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3044 2624. Error on total polarization charges = 0.02357 SCF Done: E(RB3LYP) = -1267.99645938 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013050 -0.000039531 0.000036220 2 6 0.000020311 0.000055269 0.000015906 3 1 -0.000044527 -0.000011778 0.000007257 4 1 -0.000015448 -0.000008887 -0.000002435 5 1 -0.000023772 0.000016841 -0.000002323 6 6 0.000028465 -0.000008452 0.000005857 7 1 0.000000680 0.000003960 0.000001992 8 1 0.000009889 0.000001630 -0.000001667 9 1 0.000010193 -0.000002818 0.000006078 10 6 -0.000014426 -0.000002095 -0.000034362 11 1 -0.000007546 0.000010134 0.000004174 12 1 0.000013952 -0.000008645 0.000000490 13 1 0.000035311 -0.000000065 0.000006903 14 7 -0.000028531 0.000018768 -0.000020289 15 6 -0.000031969 0.000033115 -0.000004503 16 6 -0.000085735 0.000063353 0.000049189 17 6 0.000011400 -0.000087519 -0.000098060 18 6 0.000005870 -0.000017791 0.000009545 19 6 0.000011688 -0.000016571 -0.000011411 20 6 0.000018106 0.000006835 -0.000007212 21 6 -0.000031083 0.000015464 0.000007862 22 6 0.000002245 -0.000009339 0.000024075 23 1 -0.000029329 -0.000003510 0.000002573 24 1 0.000003221 0.000004047 0.000009530 25 1 -0.000020871 0.000007720 0.000002581 26 1 -0.000003037 -0.000002401 -0.000003546 27 1 0.000017886 -0.000009700 -0.000011559 28 7 0.000183394 -0.000141571 -0.000121723 29 6 -0.000106436 0.000094782 0.000041997 30 6 -0.000024506 0.000088978 0.000050006 31 6 0.000053555 -0.000020423 0.000047082 32 6 0.000032135 -0.000014073 -0.000043105 33 6 -0.000001258 0.000066617 -0.000014258 34 6 0.000006205 -0.000037160 0.000045090 35 6 0.000024623 -0.000061205 -0.000048027 36 1 -0.000030916 -0.000030362 0.000024843 37 1 0.000008508 -0.000009175 0.000003014 38 1 -0.000010540 -0.000007630 -0.000011073 39 1 0.000003873 0.000004783 0.000003002 40 1 -0.000017157 0.000008889 -0.000006046 41 1 -0.000029131 0.000047978 -0.000056346 42 1 0.000049228 -0.000004110 -0.000021485 43 6 -0.000081266 0.000075364 -0.000037841 44 6 0.000149572 -0.000029068 -0.000052827 45 6 -0.000100072 -0.000018099 0.000002502 46 6 0.000017788 0.000017328 0.000010499 47 6 0.000001804 -0.000002054 -0.000013601 48 6 -0.000023783 0.000027988 0.000019614 49 6 -0.000046752 -0.000013024 -0.000005573 50 1 0.000001763 -0.000010662 0.000022993 51 1 0.000000547 0.000000165 0.000004437 52 1 0.000003798 0.000004283 -0.000003008 53 1 0.000000093 -0.000000342 0.000003478 54 1 0.000015277 -0.000001758 0.000002714 55 8 -0.000001827 -0.000007542 0.000063598 56 1 0.000028053 -0.000015753 0.000007905 57 8 0.000005844 -0.000053431 0.000021525 58 1 0.000047693 0.000032254 0.000067747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183394 RMS 0.000039016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247876 RMS 0.000036877 Search for a local minimum. Step number 18 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -7.64D-06 DEPred=-7.26D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 1.2123D+00 1.3569D-01 Trust test= 1.05D+00 RLast= 4.52D-02 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00094 0.00270 0.00344 0.00358 0.00408 Eigenvalues --- 0.00594 0.00772 0.00818 0.00928 0.01424 Eigenvalues --- 0.01471 0.01608 0.01677 0.01802 0.02005 Eigenvalues --- 0.02213 0.02252 0.02259 0.02271 0.02274 Eigenvalues --- 0.02280 0.02285 0.02290 0.02293 0.02294 Eigenvalues --- 0.02296 0.02298 0.02300 0.02301 0.02303 Eigenvalues --- 0.02305 0.02306 0.02306 0.02309 0.02310 Eigenvalues --- 0.02313 0.02318 0.02321 0.02391 0.02828 Eigenvalues --- 0.03683 0.04358 0.04654 0.04948 0.05235 Eigenvalues --- 0.05514 0.05526 0.05531 0.05573 0.05686 Eigenvalues --- 0.05690 0.05736 0.06149 0.06568 0.06669 Eigenvalues --- 0.06949 0.07774 0.10627 0.13852 0.15309 Eigenvalues --- 0.15549 0.15627 0.15955 0.15984 0.15992 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16009 0.16011 0.16029 0.16038 0.16075 Eigenvalues --- 0.16089 0.20088 0.21630 0.21993 0.21996 Eigenvalues --- 0.22001 0.22018 0.22032 0.22108 0.22376 Eigenvalues --- 0.23231 0.23383 0.23463 0.23629 0.24324 Eigenvalues --- 0.24699 0.24966 0.25329 0.25707 0.27322 Eigenvalues --- 0.28165 0.29257 0.29352 0.29599 0.30460 Eigenvalues --- 0.31945 0.32008 0.33203 0.33813 0.34166 Eigenvalues --- 0.34415 0.34864 0.35035 0.35053 0.35076 Eigenvalues --- 0.35143 0.35180 0.35200 0.35219 0.35336 Eigenvalues --- 0.35518 0.35877 0.35921 0.35952 0.35961 Eigenvalues --- 0.35964 0.35972 0.35980 0.35992 0.36005 Eigenvalues --- 0.36010 0.36012 0.36026 0.36035 0.36154 Eigenvalues --- 0.36284 0.36777 0.37930 0.41349 0.43466 Eigenvalues --- 0.43552 0.43579 0.43590 0.43641 0.43755 Eigenvalues --- 0.45343 0.47533 0.47696 0.47860 0.47959 Eigenvalues --- 0.48002 0.48252 0.48350 0.48415 0.48533 Eigenvalues --- 0.48579 0.48633 0.50966 0.55060 0.59947 Eigenvalues --- 0.65708 0.91341 0.95286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.87925254D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59095 -0.67933 0.47299 -0.37825 -0.30173 RFO-DIIS coefs: 0.37378 -0.23574 0.15733 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00991515 RMS(Int)= 0.00004402 Iteration 2 RMS(Cart)= 0.00007240 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90237 0.00001 -0.00012 0.00003 -0.00009 2.90228 R2 2.89868 -0.00004 0.00015 -0.00015 0.00000 2.89868 R3 2.90432 0.00002 -0.00005 0.00009 0.00004 2.90436 R4 2.80785 0.00002 0.00009 -0.00009 0.00001 2.80786 R5 2.05811 -0.00005 0.00012 -0.00013 -0.00001 2.05810 R6 2.06384 -0.00000 0.00004 -0.00004 0.00001 2.06385 R7 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R8 2.06514 -0.00000 -0.00002 -0.00000 -0.00002 2.06512 R9 2.06459 -0.00001 0.00004 -0.00004 0.00001 2.06459 R10 2.06139 -0.00001 0.00002 -0.00002 -0.00000 2.06139 R11 2.06420 -0.00000 0.00003 -0.00003 -0.00000 2.06419 R12 2.06402 -0.00001 0.00005 -0.00006 -0.00000 2.06402 R13 2.05857 0.00003 -0.00011 0.00011 0.00000 2.05858 R14 2.53490 0.00002 0.00013 -0.00007 0.00005 2.53495 R15 1.92403 -0.00008 0.00041 -0.00029 0.00012 1.92415 R16 2.93644 0.00007 0.00019 -0.00000 0.00019 2.93663 R17 2.32913 -0.00002 0.00001 -0.00008 -0.00007 2.32907 R18 2.89289 0.00007 -0.00032 0.00028 -0.00004 2.89285 R19 2.81188 -0.00010 0.00006 -0.00027 -0.00021 2.81167 R20 2.05675 0.00003 -0.00010 0.00015 0.00005 2.05680 R21 2.63407 -0.00002 0.00038 -0.00021 0.00017 2.63424 R22 2.64165 -0.00003 -0.00023 0.00011 -0.00013 2.64152 R23 2.63297 0.00001 -0.00017 0.00008 -0.00010 2.63287 R24 2.04457 -0.00002 -0.00008 0.00004 -0.00004 2.04453 R25 2.62648 -0.00002 0.00019 -0.00014 0.00006 2.62654 R26 2.04759 0.00000 0.00001 -0.00001 -0.00000 2.04758 R27 2.63203 -0.00000 -0.00015 0.00005 -0.00010 2.63193 R28 2.04726 -0.00001 0.00002 -0.00003 -0.00000 2.04726 R29 2.62614 -0.00001 0.00015 -0.00009 0.00006 2.62621 R30 2.04768 -0.00001 0.00001 -0.00003 -0.00001 2.04767 R31 2.04750 -0.00000 0.00001 -0.00003 -0.00002 2.04749 R32 2.79772 -0.00008 -0.00021 -0.00026 -0.00047 2.79725 R33 2.57179 0.00004 0.00041 -0.00010 0.00031 2.57209 R34 2.86754 0.00004 0.00022 -0.00003 0.00019 2.86773 R35 2.05755 -0.00003 0.00002 0.00003 0.00004 2.05759 R36 2.05951 0.00005 -0.00012 0.00016 0.00004 2.05956 R37 2.63773 0.00002 0.00016 -0.00003 0.00013 2.63787 R38 2.63639 -0.00007 -0.00009 -0.00015 -0.00024 2.63615 R39 2.62994 -0.00004 -0.00008 -0.00007 -0.00014 2.62980 R40 2.04954 -0.00001 0.00007 -0.00004 0.00003 2.04957 R41 2.62992 0.00001 0.00014 -0.00001 0.00013 2.63005 R42 2.04770 -0.00000 0.00001 -0.00001 0.00000 2.04770 R43 2.63096 -0.00006 -0.00007 -0.00010 -0.00017 2.63079 R44 2.04736 -0.00001 0.00002 -0.00003 -0.00001 2.04735 R45 2.62979 0.00002 0.00018 -0.00003 0.00014 2.62993 R46 2.04784 -0.00001 0.00002 -0.00002 -0.00000 2.04783 R47 2.04575 -0.00004 0.00006 -0.00011 -0.00005 2.04570 R48 2.84009 0.00001 -0.00044 0.00013 -0.00031 2.83978 R49 2.33679 -0.00004 0.00022 -0.00016 0.00006 2.33684 R50 2.63839 0.00007 -0.00007 0.00015 0.00008 2.63847 R51 2.63760 -0.00001 0.00019 -0.00014 0.00005 2.63765 R52 2.62632 -0.00003 0.00004 -0.00007 -0.00003 2.62628 R53 2.04660 -0.00001 0.00001 -0.00003 -0.00002 2.04657 R54 2.63187 -0.00001 -0.00001 -0.00002 -0.00003 2.63184 R55 2.04703 0.00000 -0.00001 0.00000 -0.00001 2.04702 R56 2.62989 -0.00002 0.00013 -0.00010 0.00003 2.62992 R57 2.04719 -0.00001 0.00003 -0.00003 -0.00000 2.04719 R58 2.62942 -0.00001 -0.00009 0.00001 -0.00008 2.62934 R59 2.04701 0.00000 -0.00002 0.00000 -0.00002 2.04700 R60 2.04699 -0.00001 -0.00007 0.00001 -0.00006 2.04693 A1 1.91406 -0.00006 0.00046 -0.00043 0.00003 1.91409 A2 1.93035 -0.00000 -0.00003 -0.00001 -0.00004 1.93031 A3 1.92633 0.00008 -0.00024 0.00054 0.00030 1.92663 A4 1.91474 0.00004 -0.00033 0.00023 -0.00010 1.91464 A5 1.85135 -0.00002 0.00001 -0.00005 -0.00004 1.85131 A6 1.92543 -0.00005 0.00014 -0.00029 -0.00014 1.92529 A7 1.93965 0.00002 -0.00012 0.00015 0.00004 1.93969 A8 1.91316 -0.00002 0.00009 -0.00015 -0.00006 1.91310 A9 1.93159 -0.00001 0.00040 -0.00024 0.00017 1.93176 A10 1.89395 0.00001 -0.00018 0.00019 0.00001 1.89396 A11 1.89840 0.00000 -0.00010 0.00013 0.00003 1.89843 A12 1.88588 -0.00001 -0.00010 -0.00008 -0.00018 1.88569 A13 1.93868 0.00000 -0.00016 0.00010 -0.00006 1.93862 A14 1.93839 -0.00001 0.00018 -0.00014 0.00003 1.93842 A15 1.91772 -0.00001 0.00002 -0.00003 -0.00001 1.91771 A16 1.89381 0.00000 -0.00003 0.00003 0.00000 1.89381 A17 1.88589 0.00000 0.00004 0.00002 0.00005 1.88595 A18 1.88780 0.00001 -0.00005 0.00002 -0.00002 1.88777 A19 1.93119 0.00001 -0.00007 0.00006 -0.00002 1.93117 A20 1.91587 0.00000 -0.00010 0.00010 -0.00000 1.91587 A21 1.93775 -0.00001 0.00035 -0.00027 0.00008 1.93783 A22 1.88621 -0.00000 -0.00005 0.00004 -0.00000 1.88621 A23 1.89812 0.00001 -0.00022 0.00015 -0.00006 1.89805 A24 1.89353 -0.00000 0.00008 -0.00008 0.00000 1.89353 A25 2.21156 0.00010 -0.00038 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D124 3.06145 0.00000 0.00004 0.00011 0.00015 3.06160 D125 -0.08380 -0.00001 0.00045 -0.00031 0.00014 -0.08366 D126 0.02475 0.00001 0.00016 0.00004 0.00020 0.02495 D127 -3.12050 -0.00000 0.00057 -0.00038 0.00019 -3.12030 D128 -3.04106 0.00001 0.00037 -0.00029 0.00008 -3.04098 D129 0.07671 0.00002 -0.00095 0.00069 -0.00026 0.07646 D130 -0.00735 -0.00001 0.00015 -0.00019 -0.00004 -0.00739 D131 3.11043 0.00000 -0.00116 0.00079 -0.00038 3.11005 D132 -0.02225 -0.00001 -0.00012 -0.00008 -0.00020 -0.02245 D133 3.12633 -0.00000 -0.00014 -0.00003 -0.00017 3.12616 D134 3.12302 0.00000 -0.00054 0.00034 -0.00019 3.12283 D135 -0.01158 0.00000 -0.00056 0.00040 -0.00017 -0.01175 D136 0.00220 0.00000 -0.00023 0.00027 0.00004 0.00224 D137 -3.13305 0.00000 0.00009 -0.00003 0.00006 -3.13299 D138 3.13678 0.00000 -0.00020 0.00022 0.00001 3.13679 D139 0.00153 -0.00000 0.00011 -0.00009 0.00003 0.00156 D140 0.01521 -0.00000 0.00054 -0.00042 0.00012 0.01533 D141 -3.12449 -0.00001 0.00069 -0.00052 0.00017 -3.12433 D142 -3.13273 -0.00000 0.00022 -0.00011 0.00010 -3.13263 D143 0.01075 -0.00000 0.00037 -0.00022 0.00015 0.01090 D144 -0.01260 0.00000 -0.00050 0.00038 -0.00012 -0.01271 D145 -3.13056 -0.00001 0.00080 -0.00059 0.00022 -3.13035 D146 3.12712 0.00001 -0.00065 0.00049 -0.00017 3.12695 D147 0.00915 -0.00000 0.00064 -0.00048 0.00016 0.00931 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.064368 0.001800 NO RMS Displacement 0.009917 0.001200 NO Predicted change in Energy=-3.905842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312486 2.743125 1.124229 2 6 0 -1.641505 3.964756 0.479135 3 1 0 -1.846010 4.006343 -0.589783 4 1 0 -2.022013 4.878431 0.940854 5 1 0 -0.560228 3.934958 0.629161 6 6 0 -1.963028 2.690310 2.616874 7 1 0 -2.422243 1.822932 3.097517 8 1 0 -0.881940 2.637194 2.765409 9 1 0 -2.331116 3.587734 3.115945 10 6 0 -3.838189 2.810040 0.951355 11 1 0 -4.318371 1.955940 1.434174 12 1 0 -4.222870 3.721396 1.414410 13 1 0 -4.112256 2.815969 -0.102940 14 7 0 -1.780951 1.488030 0.532643 15 6 0 -1.858085 1.111785 -0.752638 16 6 0 -1.269779 -0.280223 -1.114732 17 6 0 -2.220644 -1.443326 -0.820641 18 6 0 -3.497215 -1.253205 -0.293950 19 6 0 -4.360578 -2.331740 -0.113608 20 6 0 -3.960292 -3.617232 -0.458743 21 6 0 -2.690291 -3.816189 -0.994728 22 6 0 -1.833137 -2.737825 -1.178476 23 1 0 -0.852633 -2.908664 -1.606683 24 1 0 -2.367769 -4.811674 -1.276041 25 1 0 -4.630638 -4.456193 -0.315730 26 1 0 -5.346886 -2.161801 0.301560 27 1 0 -3.831765 -0.263142 -0.013954 28 7 0 0.125266 -0.537797 -0.666112 29 6 0 1.204599 -0.396315 -1.669173 30 6 0 2.198193 0.724557 -1.425585 31 6 0 3.525581 0.545850 -1.818824 32 6 0 4.455064 1.571701 -1.676257 33 6 0 4.068850 2.792178 -1.130111 34 6 0 2.748209 2.977002 -0.730311 35 6 0 1.819707 1.951084 -0.879338 36 1 0 0.797803 2.108906 -0.558883 37 1 0 2.438114 3.922775 -0.301724 38 1 0 4.791346 3.590923 -1.012685 39 1 0 5.481947 1.413503 -1.983937 40 1 0 3.837546 -0.405350 -2.236226 41 1 0 1.744616 -1.336150 -1.772344 42 1 0 0.710713 -0.225943 -2.625659 43 6 0 0.380690 -0.900273 0.620724 44 6 0 1.738249 -1.431675 0.985269 45 6 0 2.469141 -0.777943 1.979180 46 6 0 3.685196 -1.295984 2.408485 47 6 0 4.167728 -2.485148 1.867472 48 6 0 3.430708 -3.152569 0.893739 49 6 0 2.223107 -2.624912 0.447386 50 1 0 1.652700 -3.158246 -0.303271 51 1 0 3.793376 -4.086099 0.480981 52 1 0 5.111834 -2.892949 2.208002 53 1 0 4.252938 -0.775014 3.169841 54 1 0 2.084975 0.137521 2.411883 55 8 0 -0.479186 -0.814928 1.505323 56 1 0 -1.197301 -0.219152 -2.199011 57 8 0 -2.368196 1.777695 -1.655621 58 1 0 -1.403773 0.785105 1.165412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1900429 0.1353617 0.1010705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.7241271535 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.76D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000356 0.000181 -0.000199 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46287552. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3802. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3040 2642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3802. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2762 2368. Error on total polarization charges = 0.02357 SCF Done: E(RB3LYP) = -1267.99646314 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035128 -0.000032628 -0.000041766 2 6 0.000020822 0.000045795 0.000033943 3 1 -0.000033281 -0.000009290 0.000004862 4 1 -0.000008017 -0.000006260 -0.000003036 5 1 -0.000016148 0.000004259 -0.000009964 6 6 0.000027077 -0.000005194 0.000008357 7 1 -0.000003909 0.000006138 0.000000603 8 1 0.000011350 0.000001745 -0.000002420 9 1 0.000007644 -0.000002145 0.000006487 10 6 -0.000009324 0.000009822 -0.000035083 11 1 -0.000011583 0.000008669 0.000004274 12 1 0.000010919 -0.000009095 0.000001813 13 1 0.000027755 -0.000002202 0.000012331 14 7 -0.000014349 -0.000000402 0.000051799 15 6 -0.000088279 -0.000017830 0.000004152 16 6 -0.000058998 0.000106408 0.000044999 17 6 0.000015696 -0.000024228 -0.000134871 18 6 -0.000000104 -0.000054794 0.000054745 19 6 0.000014962 -0.000031534 -0.000047498 20 6 0.000012259 0.000036838 -0.000012355 21 6 -0.000032308 0.000000288 0.000038242 22 6 0.000006986 -0.000053646 0.000010569 23 1 -0.000014673 -0.000005009 -0.000003995 24 1 0.000007370 0.000003292 0.000004080 25 1 -0.000026657 0.000004367 0.000002149 26 1 -0.000001132 0.000000446 -0.000002491 27 1 0.000021763 0.000001532 -0.000006137 28 7 0.000108623 -0.000193483 -0.000118662 29 6 -0.000080627 0.000095755 0.000062594 30 6 0.000007466 0.000097864 0.000038872 31 6 0.000053298 -0.000025833 0.000038490 32 6 0.000012710 -0.000016261 -0.000039682 33 6 0.000008159 0.000059677 -0.000009625 34 6 0.000000168 -0.000032959 0.000043343 35 6 0.000020070 -0.000060515 -0.000046193 36 1 -0.000014025 -0.000004025 0.000022543 37 1 0.000009326 -0.000005206 0.000001462 38 1 -0.000008288 -0.000009605 -0.000007408 39 1 0.000007315 0.000004970 0.000003813 40 1 -0.000015111 0.000007625 -0.000009523 41 1 -0.000040643 0.000045553 -0.000047632 42 1 0.000047196 -0.000015798 -0.000007622 43 6 -0.000059739 0.000182301 -0.000057512 44 6 0.000111957 -0.000065493 -0.000021855 45 6 -0.000093743 -0.000018480 0.000015104 46 6 0.000022313 0.000029718 0.000009875 47 6 0.000016691 -0.000015746 -0.000018964 48 6 -0.000045207 0.000012702 0.000029656 49 6 -0.000048900 0.000009257 -0.000023772 50 1 0.000006286 -0.000005528 0.000018546 51 1 0.000001845 -0.000003371 0.000004549 52 1 0.000003528 0.000002896 -0.000003610 53 1 -0.000003263 0.000000025 0.000002257 54 1 0.000014463 -0.000003596 0.000005630 55 8 0.000033570 -0.000057438 0.000026583 56 1 0.000022083 -0.000000209 -0.000008297 57 8 0.000015501 -0.000046462 0.000036949 58 1 0.000056265 0.000056328 0.000076296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193483 RMS 0.000041528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255697 RMS 0.000036766 Search for a local minimum. Step number 19 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -3.76D-06 DEPred=-3.91D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 1.2123D+00 1.2814D-01 Trust test= 9.61D-01 RLast= 4.27D-02 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00139 0.00153 0.00345 0.00356 0.00407 Eigenvalues --- 0.00556 0.00777 0.00842 0.00957 0.01421 Eigenvalues --- 0.01514 0.01608 0.01681 0.01787 0.02002 Eigenvalues --- 0.02219 0.02252 0.02261 0.02272 0.02274 Eigenvalues --- 0.02281 0.02285 0.02290 0.02293 0.02294 Eigenvalues --- 0.02295 0.02298 0.02300 0.02301 0.02304 Eigenvalues --- 0.02304 0.02306 0.02308 0.02309 0.02310 Eigenvalues --- 0.02313 0.02320 0.02325 0.02374 0.02810 Eigenvalues --- 0.03718 0.04372 0.04656 0.04990 0.05249 Eigenvalues --- 0.05514 0.05526 0.05532 0.05580 0.05686 Eigenvalues --- 0.05691 0.05734 0.06165 0.06566 0.06664 Eigenvalues --- 0.06930 0.07800 0.10614 0.13968 0.15305 Eigenvalues --- 0.15524 0.15581 0.15953 0.15991 0.15994 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16003 0.16006 Eigenvalues --- 0.16009 0.16017 0.16034 0.16038 0.16071 Eigenvalues --- 0.16083 0.20259 0.21638 0.21993 0.21998 Eigenvalues --- 0.22002 0.22019 0.22031 0.22098 0.22390 Eigenvalues --- 0.23134 0.23330 0.23463 0.23599 0.24370 Eigenvalues --- 0.24776 0.24983 0.25340 0.25760 0.27366 Eigenvalues --- 0.27918 0.29253 0.29346 0.29630 0.30349 Eigenvalues --- 0.31612 0.32262 0.33266 0.33857 0.34231 Eigenvalues --- 0.34548 0.34868 0.35033 0.35053 0.35077 Eigenvalues --- 0.35143 0.35181 0.35199 0.35220 0.35341 Eigenvalues --- 0.35493 0.35878 0.35925 0.35954 0.35961 Eigenvalues --- 0.35966 0.35972 0.35980 0.35993 0.36005 Eigenvalues --- 0.36009 0.36012 0.36026 0.36035 0.36148 Eigenvalues --- 0.36369 0.36784 0.37538 0.40769 0.43439 Eigenvalues --- 0.43561 0.43580 0.43592 0.43638 0.43724 Eigenvalues --- 0.45147 0.47624 0.47693 0.47873 0.47941 Eigenvalues --- 0.47995 0.48248 0.48352 0.48383 0.48554 Eigenvalues --- 0.48581 0.48769 0.50338 0.54978 0.59897 Eigenvalues --- 0.65494 0.91206 0.95337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.01471014D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.08794 -1.01798 -0.59668 0.32410 0.23005 RFO-DIIS coefs: -0.21970 0.23592 -0.31635 0.27270 0.00000 Iteration 1 RMS(Cart)= 0.01478148 RMS(Int)= 0.00005547 Iteration 2 RMS(Cart)= 0.00009832 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90228 0.00002 -0.00007 0.00009 0.00001 2.90229 R2 2.89868 -0.00004 0.00001 -0.00006 -0.00005 2.89863 R3 2.90436 0.00002 0.00006 0.00002 0.00008 2.90445 R4 2.80786 0.00001 -0.00011 -0.00005 -0.00016 2.80770 R5 2.05810 -0.00004 0.00003 -0.00001 0.00002 2.05812 R6 2.06385 -0.00000 0.00002 -0.00002 -0.00000 2.06384 R7 2.06366 -0.00000 0.00002 -0.00000 0.00002 2.06368 R8 2.06512 0.00000 -0.00000 -0.00002 -0.00002 2.06510 R9 2.06459 -0.00001 0.00005 -0.00003 0.00002 2.06461 R10 2.06139 -0.00000 -0.00000 -0.00001 -0.00001 2.06138 R11 2.06419 -0.00000 0.00001 -0.00002 -0.00001 2.06419 R12 2.06402 -0.00001 -0.00001 -0.00002 -0.00002 2.06399 R13 2.05858 0.00003 0.00005 -0.00005 0.00000 2.05858 R14 2.53495 0.00002 -0.00027 0.00006 -0.00020 2.53475 R15 1.92415 -0.00010 0.00001 -0.00010 -0.00010 1.92405 R16 2.93663 0.00006 0.00059 -0.00006 0.00052 2.93715 R17 2.32907 -0.00001 0.00013 -0.00003 0.00010 2.32916 R18 2.89285 0.00009 0.00032 -0.00004 0.00027 2.89312 R19 2.81167 -0.00008 -0.00039 -0.00005 -0.00044 2.81122 R20 2.05680 0.00002 -0.00001 0.00008 0.00007 2.05687 R21 2.63424 -0.00006 0.00027 -0.00018 0.00009 2.63433 R22 2.64152 0.00002 -0.00016 0.00009 -0.00007 2.64145 R23 2.63287 0.00003 -0.00008 0.00009 0.00001 2.63288 R24 2.04453 -0.00001 0.00001 0.00001 0.00002 2.04455 R25 2.62654 -0.00004 0.00007 -0.00009 -0.00002 2.62652 R26 2.04758 0.00000 0.00002 -0.00001 0.00001 2.04759 R27 2.63193 0.00002 -0.00010 0.00006 -0.00004 2.63189 R28 2.04726 -0.00000 -0.00000 -0.00001 -0.00001 2.04725 R29 2.62621 -0.00002 0.00011 -0.00007 0.00004 2.62625 R30 2.04767 -0.00000 -0.00001 0.00000 -0.00000 2.04767 R31 2.04749 -0.00000 -0.00007 -0.00002 -0.00009 2.04739 R32 2.79725 -0.00005 0.00017 -0.00013 0.00004 2.79729 R33 2.57209 0.00002 0.00019 -0.00005 0.00013 2.57223 R34 2.86773 0.00002 0.00009 -0.00003 0.00005 2.86778 R35 2.05759 -0.00004 -0.00024 0.00008 -0.00016 2.05743 R36 2.05956 0.00004 -0.00002 0.00008 0.00006 2.05961 R37 2.63787 0.00002 0.00006 -0.00001 0.00006 2.63792 R38 2.63615 -0.00005 -0.00004 -0.00002 -0.00006 2.63610 R39 2.62980 -0.00003 0.00001 -0.00005 -0.00004 2.62976 R40 2.04957 -0.00001 -0.00002 -0.00000 -0.00002 2.04955 R41 2.63005 0.00001 0.00001 -0.00000 0.00001 2.63006 R42 2.04770 -0.00000 0.00001 -0.00001 -0.00000 2.04770 R43 2.63079 -0.00005 -0.00003 -0.00005 -0.00007 2.63072 R44 2.04735 -0.00000 -0.00000 -0.00000 -0.00001 2.04735 R45 2.62993 0.00002 -0.00001 0.00004 0.00003 2.62996 R46 2.04783 -0.00001 -0.00001 -0.00001 -0.00002 2.04782 R47 2.04570 -0.00002 -0.00005 0.00000 -0.00004 2.04566 R48 2.83978 0.00006 -0.00031 0.00030 -0.00001 2.83977 R49 2.33684 -0.00007 0.00019 -0.00015 0.00004 2.33688 R50 2.63847 0.00007 0.00028 -0.00001 0.00027 2.63874 R51 2.63765 -0.00002 0.00000 -0.00005 -0.00005 2.63760 R52 2.62628 -0.00003 -0.00005 -0.00004 -0.00009 2.62619 R53 2.04657 -0.00001 -0.00001 -0.00002 -0.00003 2.04654 R54 2.63184 0.00000 -0.00000 0.00002 0.00002 2.63186 R55 2.04702 0.00000 0.00001 -0.00000 0.00000 2.04702 R56 2.62992 -0.00004 0.00000 -0.00008 -0.00007 2.62984 R57 2.04719 -0.00001 -0.00000 -0.00001 -0.00001 2.04718 R58 2.62934 0.00001 -0.00006 0.00005 -0.00000 2.62933 R59 2.04700 0.00000 -0.00000 0.00001 0.00000 2.04700 R60 2.04693 -0.00000 -0.00009 0.00003 -0.00006 2.04687 A1 1.91409 -0.00004 -0.00006 -0.00004 -0.00010 1.91399 A2 1.93031 0.00000 0.00003 0.00005 0.00009 1.93040 A3 1.92663 0.00004 0.00044 -0.00044 0.00000 1.92663 A4 1.91464 0.00003 -0.00013 0.00003 -0.00010 1.91454 A5 1.85131 -0.00001 -0.00005 0.00007 0.00002 1.85133 A6 1.92529 -0.00002 -0.00024 0.00033 0.00009 1.92537 A7 1.93969 0.00002 0.00004 -0.00001 0.00003 1.93972 A8 1.91310 -0.00001 -0.00002 0.00010 0.00008 1.91318 A9 1.93176 -0.00002 0.00001 -0.00018 -0.00017 1.93159 A10 1.89396 0.00001 -0.00007 0.00004 -0.00003 1.89393 A11 1.89843 0.00001 0.00012 -0.00004 0.00008 1.89851 A12 1.88569 0.00000 -0.00009 0.00009 0.00001 1.88570 A13 1.93862 0.00001 -0.00002 0.00005 0.00003 1.93865 A14 1.93842 -0.00001 0.00007 -0.00010 -0.00003 1.93839 A15 1.91771 -0.00001 -0.00009 0.00002 -0.00006 1.91765 A16 1.89381 0.00000 0.00003 0.00002 0.00005 1.89386 A17 1.88595 0.00000 0.00011 -0.00001 0.00011 1.88606 A18 1.88777 0.00001 -0.00011 0.00002 -0.00009 1.88768 A19 1.93117 0.00001 -0.00004 -0.00000 -0.00004 1.93113 A20 1.91587 -0.00000 -0.00014 -0.00001 -0.00015 1.91572 A21 1.93783 -0.00002 0.00012 -0.00008 0.00004 1.93787 A22 1.88621 -0.00000 0.00006 -0.00001 0.00005 1.88626 A23 1.89805 0.00001 -0.00007 0.00014 0.00007 1.89812 A24 1.89353 0.00000 0.00007 -0.00003 0.00003 1.89356 A25 2.21158 0.00010 0.00032 0.00013 0.00046 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0.00387 2.02517 D124 3.06160 -0.00000 -0.00011 0.00022 0.00011 3.06171 D125 -0.08366 -0.00001 -0.00014 0.00004 -0.00009 -0.08375 D126 0.02495 0.00001 0.00048 -0.00017 0.00031 0.02527 D127 -3.12030 -0.00000 0.00045 -0.00034 0.00011 -3.12020 D128 -3.04098 0.00001 0.00066 -0.00046 0.00020 -3.04078 D129 0.07646 0.00002 0.00027 0.00006 0.00033 0.07679 D130 -0.00739 -0.00001 -0.00012 -0.00000 -0.00013 -0.00751 D131 3.11005 0.00000 -0.00052 0.00052 -0.00000 3.11005 D132 -0.02245 -0.00001 -0.00051 0.00018 -0.00033 -0.02278 D133 3.12616 -0.00000 -0.00026 0.00009 -0.00017 3.12599 D134 3.12283 0.00000 -0.00049 0.00036 -0.00012 3.12271 D135 -0.01175 0.00001 -0.00023 0.00027 0.00004 -0.01171 D136 0.00224 0.00000 0.00019 -0.00003 0.00016 0.00240 D137 -3.13299 0.00000 0.00020 -0.00006 0.00014 -3.13285 D138 3.13679 0.00000 -0.00007 0.00007 -0.00000 3.13679 D139 0.00156 -0.00000 -0.00006 0.00004 -0.00002 0.00154 D140 0.01533 -0.00000 0.00016 -0.00014 0.00002 0.01535 D141 -3.12433 -0.00000 0.00017 -0.00019 -0.00003 -3.12435 D142 -3.13263 -0.00000 0.00015 -0.00011 0.00004 -3.13259 D143 0.01090 -0.00000 0.00015 -0.00017 -0.00001 0.01089 D144 -0.01271 0.00000 -0.00019 0.00016 -0.00004 -0.01275 D145 -3.13035 -0.00001 0.00019 -0.00036 -0.00017 -3.13051 D146 3.12695 0.00001 -0.00020 0.00021 0.00001 3.12696 D147 0.00931 -0.00000 0.00019 -0.00030 -0.00012 0.00920 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.069244 0.001800 NO RMS Displacement 0.014774 0.001200 NO Predicted change in Energy=-1.009636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310833 2.737670 1.132857 2 6 0 -1.620668 3.958195 0.506152 3 1 0 -1.809782 4.009227 -0.565196 4 1 0 -1.999887 4.871756 0.969149 5 1 0 -0.541898 3.918013 0.671150 6 6 0 -1.980990 2.670076 2.629338 7 1 0 -2.454486 1.803497 3.097373 8 1 0 -0.902422 2.605535 2.791141 9 1 0 -2.346820 3.567206 3.130582 10 6 0 -3.833601 2.819783 0.941271 11 1 0 -4.327439 1.966067 1.410803 12 1 0 -4.215851 3.730705 1.407156 13 1 0 -4.094212 2.837011 -0.116308 14 7 0 -1.783035 1.482558 0.538185 15 6 0 -1.850387 1.114730 -0.749966 16 6 0 -1.267574 -0.279107 -1.115081 17 6 0 -2.221826 -1.440282 -0.823603 18 6 0 -3.503794 -1.245220 -0.311914 19 6 0 -4.370846 -2.321338 -0.134825 20 6 0 -3.968957 -3.609413 -0.468224 21 6 0 -2.693587 -3.813270 -0.989363 22 6 0 -1.832688 -2.737349 -1.170051 23 1 0 -0.848008 -2.912402 -1.586693 24 1 0 -2.369559 -4.810799 -1.261561 25 1 0 -4.642095 -4.446497 -0.327387 26 1 0 -5.361310 -2.147464 0.268670 27 1 0 -3.839938 -0.253015 -0.041523 28 7 0 0.126622 -0.541295 -0.667272 29 6 0 1.206238 -0.397894 -1.669787 30 6 0 2.197426 0.725502 -1.427850 31 6 0 3.525817 0.547483 -1.818110 32 6 0 4.453529 1.575140 -1.677253 33 6 0 4.064481 2.796890 -1.135970 34 6 0 2.742850 2.981134 -0.739321 35 6 0 1.816122 1.953341 -0.886610 36 1 0 0.793353 2.111234 -0.569042 37 1 0 2.430521 3.927955 -0.314713 38 1 0 4.785628 3.597023 -1.019740 39 1 0 5.481189 1.417480 -1.982601 40 1 0 3.839889 -0.404702 -2.231640 41 1 0 1.748365 -1.336622 -1.771053 42 1 0 0.712505 -0.230482 -2.626910 43 6 0 0.381323 -0.904203 0.619659 44 6 0 1.738606 -1.435569 0.985257 45 6 0 2.465514 -0.784261 1.983870 46 6 0 3.681259 -1.301539 2.414807 47 6 0 4.167466 -2.487937 1.870993 48 6 0 3.434458 -3.153107 0.892754 49 6 0 2.227263 -2.625998 0.444666 50 1 0 1.660272 -3.157739 -0.309658 51 1 0 3.799963 -4.084519 0.477717 52 1 0 5.111272 -2.895355 2.212791 53 1 0 4.245829 -0.782280 3.179684 54 1 0 2.078335 0.128905 2.418699 55 8 0 -0.479147 -0.819454 1.503766 56 1 0 -1.195145 -0.215903 -2.199278 57 8 0 -2.347433 1.789570 -1.653674 58 1 0 -1.410336 0.775652 1.169086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1899721 0.1352929 0.1011134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.6122184051 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.67D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000837 0.000345 0.000341 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46216875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1890 1508. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3146 1531. Error on total polarization charges = 0.02357 SCF Done: E(RB3LYP) = -1267.99646357 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020072 0.000002627 -0.000061166 2 6 0.000008917 0.000035935 0.000028506 3 1 -0.000013232 -0.000005952 -0.000002566 4 1 0.000002147 -0.000002406 0.000008733 5 1 0.000005537 0.000015296 -0.000015821 6 6 0.000016290 -0.000004003 0.000006385 7 1 -0.000001438 0.000004633 0.000000552 8 1 0.000004443 0.000002456 -0.000001081 9 1 0.000005053 0.000000397 0.000002378 10 6 0.000003325 -0.000008849 -0.000008125 11 1 -0.000006554 0.000003261 0.000002899 12 1 0.000000800 -0.000008480 0.000004937 13 1 0.000009349 0.000000180 0.000005315 14 7 0.000002676 -0.000000867 0.000053097 15 6 -0.000012798 -0.000043296 0.000002793 16 6 -0.000023224 0.000102452 -0.000038187 17 6 -0.000011350 0.000018100 -0.000060612 18 6 0.000013878 -0.000038553 0.000054478 19 6 0.000007332 -0.000028982 -0.000047423 20 6 -0.000004395 0.000040968 -0.000005719 21 6 -0.000010483 -0.000008051 0.000040454 22 6 0.000003528 -0.000050138 -0.000010856 23 1 0.000001623 -0.000005652 -0.000001032 24 1 0.000000777 0.000001929 -0.000004273 25 1 -0.000015673 -0.000003290 0.000000830 26 1 0.000000077 0.000000790 0.000001122 27 1 0.000009423 0.000001848 -0.000004229 28 7 0.000035059 -0.000098838 0.000027320 29 6 -0.000046045 0.000024817 0.000005774 30 6 -0.000003879 0.000073181 -0.000005539 31 6 0.000020892 -0.000021832 0.000020404 32 6 0.000026380 -0.000008407 -0.000022751 33 6 -0.000005425 0.000029540 -0.000000737 34 6 0.000002250 -0.000025083 0.000025786 35 6 0.000004569 -0.000029895 -0.000034214 36 1 -0.000026832 -0.000023611 0.000016667 37 1 0.000000440 -0.000008034 0.000003547 38 1 0.000000508 -0.000004862 -0.000002973 39 1 0.000001017 0.000001999 0.000001617 40 1 -0.000008928 0.000003979 -0.000002253 41 1 -0.000027618 0.000021781 -0.000004351 42 1 0.000024432 -0.000012667 -0.000016695 43 6 -0.000020930 0.000143994 -0.000077866 44 6 0.000002170 -0.000044242 0.000048931 45 6 -0.000006885 -0.000004368 0.000016486 46 6 0.000011367 0.000011537 0.000005179 47 6 0.000011577 -0.000009655 -0.000011742 48 6 -0.000029705 -0.000001824 0.000019665 49 6 -0.000021448 0.000021296 -0.000034836 50 1 0.000005076 0.000008006 -0.000001931 51 1 0.000000588 -0.000000739 0.000002702 52 1 -0.000000812 0.000003271 0.000000062 53 1 -0.000001644 0.000000870 0.000001240 54 1 0.000002603 0.000000157 0.000007644 55 8 0.000036971 -0.000095673 -0.000006002 56 1 0.000003047 0.000005094 0.000002878 57 8 0.000007231 -0.000002906 0.000016785 58 1 0.000028015 0.000020760 0.000047817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143994 RMS 0.000026844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139333 RMS 0.000025955 Search for a local minimum. Step number 20 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -4.30D-07 DEPred=-1.01D-06 R= 4.26D-01 Trust test= 4.26D-01 RLast= 5.30D-02 DXMaxT set to 7.21D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00074 0.00169 0.00346 0.00354 0.00406 Eigenvalues --- 0.00599 0.00812 0.00877 0.01025 0.01370 Eigenvalues --- 0.01455 0.01610 0.01681 0.01749 0.02001 Eigenvalues --- 0.02217 0.02249 0.02259 0.02271 0.02273 Eigenvalues --- 0.02280 0.02283 0.02290 0.02293 0.02294 Eigenvalues --- 0.02297 0.02299 0.02300 0.02301 0.02303 Eigenvalues --- 0.02304 0.02305 0.02306 0.02309 0.02310 Eigenvalues --- 0.02313 0.02317 0.02326 0.02378 0.02822 Eigenvalues --- 0.03825 0.04407 0.04656 0.05083 0.05322 Eigenvalues --- 0.05521 0.05528 0.05534 0.05615 0.05686 Eigenvalues --- 0.05696 0.05721 0.06164 0.06558 0.06660 Eigenvalues --- 0.06903 0.07834 0.10620 0.14006 0.15280 Eigenvalues --- 0.15359 0.15633 0.15949 0.15988 0.15993 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16004 Eigenvalues --- 0.16010 0.16016 0.16027 0.16038 0.16060 Eigenvalues --- 0.16090 0.20291 0.21919 0.21982 0.21994 Eigenvalues --- 0.22004 0.22012 0.22023 0.22107 0.22586 Eigenvalues --- 0.22889 0.23319 0.23467 0.23549 0.24441 Eigenvalues --- 0.24723 0.25027 0.25381 0.26022 0.26826 Eigenvalues --- 0.27397 0.29184 0.29297 0.29454 0.29732 Eigenvalues --- 0.31144 0.32232 0.33218 0.33287 0.34166 Eigenvalues --- 0.34328 0.34863 0.35039 0.35053 0.35075 Eigenvalues --- 0.35141 0.35181 0.35199 0.35221 0.35287 Eigenvalues --- 0.35365 0.35882 0.35924 0.35947 0.35962 Eigenvalues --- 0.35965 0.35973 0.35980 0.35991 0.36005 Eigenvalues --- 0.36010 0.36012 0.36026 0.36035 0.36122 Eigenvalues --- 0.36302 0.36752 0.37074 0.40378 0.43434 Eigenvalues --- 0.43563 0.43581 0.43598 0.43612 0.43713 Eigenvalues --- 0.44686 0.47627 0.47698 0.47730 0.47956 Eigenvalues --- 0.47990 0.48240 0.48295 0.48355 0.48496 Eigenvalues --- 0.48570 0.48585 0.50119 0.55062 0.59812 Eigenvalues --- 0.66301 0.90978 0.95419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.02456457D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64220 1.40904 -1.00211 -0.53947 0.52878 RFO-DIIS coefs: -1.47240 1.48774 -0.09328 0.03948 0.00000 Iteration 1 RMS(Cart)= 0.00471400 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90229 0.00002 -0.00006 0.00012 0.00005 2.90235 R2 2.89863 -0.00002 -0.00004 0.00002 -0.00002 2.89861 R3 2.90445 -0.00001 0.00004 -0.00002 0.00003 2.90447 R4 2.80770 0.00002 0.00000 0.00001 0.00001 2.80771 R5 2.05812 -0.00002 -0.00003 0.00000 -0.00002 2.05809 R6 2.06384 0.00000 0.00002 -0.00002 0.00000 2.06385 R7 2.06368 -0.00002 -0.00001 0.00000 -0.00001 2.06368 R8 2.06510 0.00000 0.00000 -0.00000 0.00000 2.06510 R9 2.06461 -0.00000 0.00002 -0.00002 0.00000 2.06461 R10 2.06138 -0.00000 -0.00001 0.00001 -0.00000 2.06137 R11 2.06419 -0.00000 0.00002 -0.00001 0.00000 2.06419 R12 2.06399 -0.00001 -0.00001 -0.00000 -0.00001 2.06398 R13 2.05858 0.00001 0.00004 -0.00002 0.00002 2.05859 R14 2.53475 -0.00000 -0.00005 0.00006 0.00001 2.53476 R15 1.92405 -0.00005 0.00003 -0.00010 -0.00007 1.92397 R16 2.93715 0.00003 0.00028 -0.00013 0.00015 2.93730 R17 2.32916 0.00001 -0.00000 -0.00001 -0.00002 2.32914 R18 2.89312 0.00003 0.00022 -0.00006 0.00016 2.89328 R19 2.81122 0.00003 -0.00019 0.00007 -0.00012 2.81110 R20 2.05687 0.00000 -0.00005 0.00006 0.00001 2.05688 R21 2.63433 -0.00005 0.00014 -0.00018 -0.00004 2.63429 R22 2.64145 0.00004 -0.00013 0.00013 0.00001 2.64146 R23 2.63288 0.00003 -0.00009 0.00011 0.00001 2.63289 R24 2.04455 -0.00000 -0.00003 0.00007 0.00004 2.04459 R25 2.62652 -0.00003 0.00008 -0.00009 -0.00001 2.62651 R26 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04760 R27 2.63189 0.00002 -0.00008 0.00008 0.00000 2.63189 R28 2.04725 -0.00000 0.00000 -0.00001 -0.00000 2.04724 R29 2.62625 -0.00002 0.00005 -0.00005 0.00000 2.62625 R30 2.04767 -0.00000 -0.00001 0.00001 -0.00000 2.04767 R31 2.04739 0.00000 0.00001 -0.00005 -0.00004 2.04735 R32 2.79729 -0.00005 -0.00008 -0.00009 -0.00017 2.79711 R33 2.57223 -0.00000 0.00016 -0.00006 0.00010 2.57232 R34 2.86778 0.00000 0.00020 -0.00017 0.00003 2.86781 R35 2.05743 -0.00002 -0.00009 0.00005 -0.00004 2.05739 R36 2.05961 0.00002 -0.00002 0.00006 0.00003 2.05965 R37 2.63792 0.00002 0.00007 0.00001 0.00008 2.63800 R38 2.63610 -0.00003 -0.00008 -0.00005 -0.00012 2.63598 R39 2.62976 -0.00003 -0.00005 -0.00002 -0.00007 2.62969 R40 2.04955 -0.00001 -0.00000 0.00000 0.00000 2.04956 R41 2.63006 -0.00000 0.00003 0.00002 0.00006 2.63012 R42 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63072 -0.00002 -0.00007 -0.00001 -0.00008 2.63064 R44 2.04735 -0.00000 -0.00001 0.00000 -0.00000 2.04734 R45 2.62996 0.00003 0.00004 0.00003 0.00007 2.63004 R46 2.04782 -0.00000 -0.00001 0.00000 -0.00001 2.04781 R47 2.04566 -0.00003 -0.00005 0.00003 -0.00001 2.04564 R48 2.83977 0.00004 -0.00034 0.00033 -0.00001 2.83976 R49 2.33688 -0.00008 0.00015 -0.00015 -0.00000 2.33688 R50 2.63874 0.00001 0.00014 -0.00001 0.00013 2.63887 R51 2.63760 -0.00002 0.00003 -0.00003 -0.00001 2.63760 R52 2.62619 -0.00001 -0.00002 -0.00002 -0.00003 2.62616 R53 2.04654 -0.00000 -0.00001 -0.00000 -0.00002 2.04653 R54 2.63186 0.00001 -0.00004 0.00005 0.00001 2.63187 R55 2.04702 0.00000 -0.00000 0.00001 0.00000 2.04703 R56 2.62984 -0.00002 0.00004 -0.00006 -0.00003 2.62982 R57 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 R58 2.62933 0.00001 -0.00006 0.00006 0.00000 2.62933 R59 2.04700 0.00000 -0.00001 0.00002 0.00000 2.04700 R60 2.04687 0.00001 -0.00004 0.00003 -0.00000 2.04687 A1 1.91399 -0.00001 -0.00004 0.00000 -0.00004 1.91394 A2 1.93040 -0.00001 0.00000 -0.00002 -0.00002 1.93038 A3 1.92663 0.00002 0.00045 -0.00026 0.00019 1.92682 A4 1.91454 0.00001 -0.00010 0.00003 -0.00007 1.91447 A5 1.85133 -0.00001 -0.00014 0.00012 -0.00003 1.85130 A6 1.92537 -0.00001 -0.00018 0.00013 -0.00004 1.92533 A7 1.93972 -0.00000 0.00004 -0.00002 0.00001 1.93973 A8 1.91318 0.00001 -0.00005 0.00009 0.00003 1.91321 A9 1.93159 -0.00001 0.00009 -0.00009 0.00000 1.93159 A10 1.89393 -0.00000 -0.00003 0.00003 0.00000 1.89393 A11 1.89851 0.00000 0.00007 -0.00007 -0.00000 1.89851 A12 1.88570 -0.00000 -0.00012 0.00007 -0.00005 1.88565 A13 1.93865 0.00000 -0.00007 0.00007 0.00001 1.93866 A14 1.93839 -0.00000 0.00005 -0.00005 0.00000 1.93839 A15 1.91765 -0.00000 -0.00005 0.00004 -0.00002 1.91763 A16 1.89386 0.00000 -0.00000 0.00000 0.00000 1.89386 A17 1.88606 -0.00000 0.00006 -0.00004 0.00003 1.88608 A18 1.88768 0.00000 0.00002 -0.00003 -0.00001 1.88767 A19 1.93113 0.00000 0.00002 -0.00002 0.00000 1.93113 A20 1.91572 -0.00001 -0.00009 -0.00001 -0.00009 1.91563 A21 1.93787 -0.00000 0.00007 -0.00005 0.00002 1.93789 A22 1.88626 0.00000 0.00002 0.00000 0.00002 1.88628 A23 1.89812 0.00001 -0.00009 0.00011 0.00003 1.89815 A24 1.89356 0.00001 0.00006 -0.00003 0.00002 1.89359 A25 2.21204 0.00003 0.00007 0.00010 0.00017 2.21221 A26 2.05843 -0.00002 0.00026 -0.00024 0.00002 2.05845 A27 2.00762 -0.00001 -0.00015 0.00004 -0.00011 2.00751 A28 2.04057 0.00009 0.00001 0.00007 0.00008 2.04066 A29 2.18248 -0.00004 0.00012 -0.00009 0.00003 2.18251 A30 2.06007 -0.00005 -0.00012 0.00001 -0.00011 2.05996 A31 1.98419 0.00009 0.00009 0.00018 0.00027 1.98446 A32 2.02502 0.00008 0.00095 -0.00099 -0.00005 2.02497 A33 1.77917 -0.00005 -0.00022 0.00008 -0.00014 1.77903 A34 1.97487 -0.00013 -0.00012 0.00018 0.00007 1.97493 A35 1.84955 0.00000 -0.00040 0.00015 -0.00025 1.84930 A36 1.82112 0.00001 -0.00055 0.00056 0.00001 1.82113 A37 2.13761 0.00003 0.00012 -0.00046 -0.00034 2.13727 A38 2.07497 -0.00004 -0.00006 0.00038 0.00032 2.07529 A39 2.06785 0.00001 -0.00010 0.00009 -0.00001 2.06784 A40 2.10700 0.00000 -0.00001 0.00002 0.00001 2.10701 A41 2.10107 0.00000 0.00010 -0.00012 -0.00002 2.10105 A42 2.07511 -0.00000 -0.00009 0.00010 0.00001 2.07512 A43 2.10059 -0.00000 0.00007 -0.00006 0.00001 2.10061 A44 2.08547 -0.00000 -0.00005 0.00003 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A100 2.09686 -0.00000 0.00002 0.00000 0.00002 2.09688 A101 2.10036 -0.00001 0.00012 -0.00006 0.00006 2.10042 A102 2.08572 0.00001 -0.00014 0.00006 -0.00008 2.08564 D1 3.10581 -0.00000 -0.00115 0.00032 -0.00083 3.10498 D2 -1.08388 0.00000 -0.00120 0.00040 -0.00080 -1.08468 D3 0.99433 -0.00000 -0.00132 0.00048 -0.00084 0.99349 D4 -1.06361 -0.00000 -0.00131 0.00035 -0.00096 -1.06457 D5 1.02988 0.00000 -0.00136 0.00044 -0.00092 1.02896 D6 3.10809 0.00000 -0.00148 0.00051 -0.00096 3.10713 D7 1.07220 -0.00000 -0.00122 0.00033 -0.00089 1.07131 D8 -3.11749 0.00000 -0.00127 0.00041 -0.00085 -3.11834 D9 -1.03928 -0.00000 -0.00139 0.00049 -0.00090 -1.04017 D10 -3.13314 -0.00001 -0.00045 -0.00006 -0.00051 -3.13365 D11 -1.02366 -0.00001 -0.00047 -0.00004 -0.00051 -1.02417 D12 1.06412 -0.00001 -0.00045 -0.00008 -0.00054 1.06359 D13 1.02674 -0.00000 -0.00036 -0.00006 -0.00042 1.02632 D14 3.13622 0.00000 -0.00037 -0.00004 -0.00041 3.13581 D15 -1.05918 -0.00000 -0.00036 -0.00008 -0.00044 -1.05962 D16 -1.05260 0.00001 -0.00002 -0.00030 -0.00032 -1.05292 D17 1.05688 0.00001 -0.00003 -0.00028 -0.00031 1.05657 D18 -3.13852 0.00001 -0.00002 -0.00032 -0.00034 -3.13887 D19 -3.11426 0.00001 0.00019 -0.00017 0.00002 -3.11424 D20 -1.03404 0.00001 0.00017 -0.00018 -0.00001 -1.03405 D21 1.05949 0.00001 0.00023 -0.00026 -0.00003 1.05946 D22 -1.00082 0.00000 0.00007 -0.00016 -0.00009 -1.00091 D23 1.07940 -0.00000 0.00005 -0.00017 -0.00012 1.07928 D24 -3.11026 -0.00000 0.00011 -0.00025 -0.00014 -3.11040 D25 1.03238 -0.00000 -0.00026 0.00008 -0.00018 1.03220 D26 3.11260 -0.00001 -0.00028 0.00007 -0.00021 3.11238 D27 -1.07706 -0.00001 -0.00022 -0.00001 -0.00023 -1.07729 D28 -1.07132 -0.00001 -0.00121 -0.00040 -0.00161 -1.07293 D29 2.18448 0.00001 -0.00331 0.00078 -0.00253 2.18195 D30 3.13966 -0.00000 -0.00131 -0.00033 -0.00165 3.13801 D31 0.11227 0.00001 -0.00342 0.00085 -0.00257 0.10970 D32 1.06745 -0.00001 -0.00102 -0.00051 -0.00153 1.06592 D33 -1.95994 0.00001 -0.00312 0.00068 -0.00245 -1.96239 D34 -3.10230 0.00007 -0.00153 0.00249 0.00096 -3.10134 D35 0.02656 0.00006 -0.00038 0.00143 0.00105 0.02761 D36 -0.07205 0.00005 0.00055 0.00132 0.00187 -0.07018 D37 3.05681 0.00004 0.00170 0.00026 0.00196 3.05877 D38 1.41660 -0.00000 -0.00190 -0.00037 -0.00227 1.41434 D39 -0.91840 0.00002 -0.00285 0.00022 -0.00262 -0.92102 D40 -2.88441 0.00001 -0.00246 -0.00007 -0.00253 -2.88694 D41 -1.71318 0.00001 -0.00297 0.00062 -0.00235 -1.71553 D42 2.23500 0.00003 -0.00391 0.00120 -0.00271 2.23229 D43 0.26899 0.00002 -0.00353 0.00091 -0.00261 0.26638 D44 0.02821 -0.00002 0.00361 0.00090 0.00451 0.03272 D45 3.08884 -0.00002 0.00299 0.00107 0.00406 3.09290 D46 2.38661 0.00006 0.00502 -0.00022 0.00480 2.39141 D47 -0.83594 0.00006 0.00440 -0.00005 0.00434 -0.83160 D48 -1.91141 0.00000 0.00406 0.00063 0.00469 -1.90672 D49 1.14922 0.00000 0.00344 0.00080 0.00424 1.15346 D50 -1.75093 0.00003 0.00041 0.00046 0.00087 -1.75006 D51 1.39525 0.00005 -0.00095 -0.00005 -0.00100 1.39425 D52 2.19305 -0.00004 -0.00061 0.00104 0.00043 2.19348 D53 -0.94395 -0.00002 -0.00198 0.00053 -0.00145 -0.94540 D54 0.19077 0.00001 0.00024 0.00044 0.00069 0.19146 D55 -2.94623 0.00003 -0.00112 -0.00006 -0.00119 -2.94741 D56 3.07451 0.00000 -0.00063 0.00022 -0.00041 3.07410 D57 -0.07163 0.00001 -0.00041 0.00031 -0.00010 -0.07173 D58 0.01356 0.00000 -0.00001 0.00004 0.00003 0.01359 D59 -3.13258 0.00001 0.00021 0.00013 0.00034 -3.13224 D60 -3.08209 -0.00001 0.00059 -0.00021 0.00038 -3.08171 D61 0.05825 -0.00000 0.00078 -0.00029 0.00050 0.05874 D62 -0.01819 -0.00001 0.00001 -0.00007 -0.00007 -0.01826 D63 3.12214 -0.00000 0.00020 -0.00015 0.00004 3.12219 D64 -0.00105 0.00000 -0.00001 0.00004 0.00003 -0.00102 D65 3.13676 -0.00000 -0.00001 0.00005 0.00004 3.13680 D66 -3.13816 -0.00000 -0.00022 -0.00005 -0.00028 -3.13843 D67 -0.00035 -0.00000 -0.00023 -0.00004 -0.00026 -0.00062 D68 -0.00715 -0.00000 0.00002 -0.00008 -0.00006 -0.00720 D69 3.13804 -0.00001 0.00006 -0.00023 -0.00017 3.13786 D70 3.13826 -0.00000 0.00003 -0.00009 -0.00007 3.13819 D71 0.00026 -0.00001 0.00006 -0.00024 -0.00018 0.00007 D72 0.00257 0.00000 -0.00003 0.00004 0.00002 0.00258 D73 -3.13265 0.00000 -0.00012 0.00017 0.00004 -3.13260 D74 3.14057 0.00000 -0.00006 0.00019 0.00013 3.14071 D75 0.00536 0.00001 -0.00016 0.00032 0.00016 0.00552 D76 0.01029 0.00000 0.00001 0.00004 0.00005 0.01034 D77 -3.13006 -0.00000 -0.00018 0.00011 -0.00006 -3.13012 D78 -3.13765 0.00000 0.00011 -0.00009 0.00002 -3.13763 D79 0.00519 -0.00000 -0.00008 -0.00001 -0.00009 0.00510 D80 1.99277 0.00006 -0.00036 -0.00185 -0.00221 1.99056 D81 -2.11626 0.00004 -0.00039 -0.00172 -0.00212 -2.11838 D82 -0.12041 0.00001 -0.00076 -0.00159 -0.00235 -0.12276 D83 -1.15349 0.00004 0.00103 -0.00134 -0.00031 -1.15380 D84 1.02066 0.00002 0.00100 -0.00121 -0.00021 1.02045 D85 3.01652 -0.00001 0.00063 -0.00108 -0.00045 3.01607 D86 2.92297 -0.00000 0.00012 0.00067 0.00079 2.92376 D87 -0.20884 0.00001 -0.00109 0.00220 0.00111 -0.20773 D88 -0.21382 0.00002 -0.00130 0.00014 -0.00117 -0.21499 D89 2.93755 0.00004 -0.00251 0.00167 -0.00084 2.93671 D90 2.56346 0.00003 0.00428 0.00070 0.00499 2.56845 D91 -0.63171 0.00003 0.00419 0.00076 0.00495 -0.62676 D92 0.38129 0.00003 0.00425 0.00074 0.00499 0.38628 D93 -2.81388 0.00003 0.00415 0.00080 0.00495 -2.80893 D94 -1.63077 0.00004 0.00437 0.00086 0.00524 -1.62553 D95 1.45725 0.00005 0.00428 0.00092 0.00520 1.46245 D96 3.08477 0.00000 -0.00015 0.00001 -0.00015 3.08462 D97 -0.06202 0.00000 0.00029 -0.00039 -0.00010 -0.06212 D98 -0.00520 -0.00001 -0.00007 -0.00005 -0.00012 -0.00532 D99 3.13120 -0.00001 0.00037 -0.00044 -0.00007 3.13113 D100 -3.08758 -0.00000 -0.00002 0.00019 0.00017 -3.08741 D101 0.06280 0.00002 0.00013 0.00011 0.00024 0.06304 D102 0.00049 0.00000 -0.00012 0.00024 0.00012 0.00061 D103 -3.13232 0.00002 0.00003 0.00016 0.00019 -3.13212 D104 0.00552 0.00001 0.00032 -0.00028 0.00004 0.00556 D105 3.13797 0.00000 0.00002 0.00001 0.00003 3.13800 D106 -3.13088 0.00001 -0.00013 0.00012 -0.00001 -3.13089 D107 0.00157 0.00000 -0.00042 0.00041 -0.00002 0.00155 D108 -0.00107 -0.00000 -0.00036 0.00041 0.00005 -0.00102 D109 3.13547 -0.00001 -0.00039 0.00023 -0.00016 3.13530 D110 -3.13348 0.00000 -0.00006 0.00012 0.00005 -3.13343 D111 0.00306 -0.00000 -0.00009 -0.00006 -0.00016 0.00290 D112 -0.00360 -0.00000 0.00017 -0.00021 -0.00005 -0.00364 D113 3.13922 -0.00001 0.00004 -0.00010 -0.00006 3.13916 D114 -3.14014 0.00000 0.00020 -0.00004 0.00016 -3.13997 D115 0.00268 -0.00000 0.00007 0.00008 0.00015 0.00283 D116 0.00390 0.00000 0.00007 -0.00011 -0.00004 0.00386 D117 3.13676 -0.00001 -0.00008 -0.00004 -0.00011 3.13665 D118 -3.13892 0.00001 0.00020 -0.00022 -0.00002 -3.13894 D119 -0.00605 -0.00001 0.00005 -0.00015 -0.00009 -0.00614 D120 2.14205 -0.00002 0.00357 -0.00190 0.00167 2.14372 D121 -1.10696 -0.00003 0.00326 -0.00166 0.00161 -1.10535 D122 -1.00901 -0.00004 0.00474 -0.00338 0.00136 -1.00765 D123 2.02517 -0.00004 0.00443 -0.00314 0.00129 2.02646 D124 3.06171 -0.00000 -0.00010 0.00017 0.00007 3.06179 D125 -0.08375 -0.00001 0.00012 -0.00011 0.00001 -0.08374 D126 0.02527 0.00000 0.00013 -0.00003 0.00010 0.02537 D127 -3.12020 -0.00000 0.00035 -0.00031 0.00004 -3.12016 D128 -3.04078 -0.00000 0.00034 -0.00030 0.00004 -3.04073 D129 0.07679 0.00000 0.00002 0.00007 0.00009 0.07688 D130 -0.00751 -0.00000 -0.00001 -0.00003 -0.00003 -0.00755 D131 3.11005 0.00000 -0.00034 0.00035 0.00001 3.11006 D132 -0.02278 -0.00000 -0.00013 -0.00000 -0.00013 -0.02291 D133 3.12599 -0.00000 -0.00007 0.00004 -0.00003 3.12596 D134 3.12271 0.00000 -0.00035 0.00028 -0.00007 3.12264 D135 -0.01171 0.00000 -0.00029 0.00032 0.00003 -0.01168 D136 0.00240 0.00000 0.00001 0.00008 0.00009 0.00249 D137 -3.13285 0.00000 -0.00006 0.00009 0.00003 -3.13282 D138 3.13679 -0.00000 -0.00005 0.00004 -0.00001 3.13678 D139 0.00154 -0.00000 -0.00012 0.00005 -0.00007 0.00147 D140 0.01535 -0.00000 0.00010 -0.00013 -0.00003 0.01532 D141 -3.12435 -0.00000 0.00010 -0.00017 -0.00007 -3.12442 D142 -3.13259 -0.00000 0.00018 -0.00014 0.00004 -3.13255 D143 0.01089 -0.00000 0.00017 -0.00018 -0.00000 0.01089 D144 -0.01275 0.00000 -0.00011 0.00011 -0.00000 -0.01275 D145 -3.13051 -0.00000 0.00021 -0.00026 -0.00005 -3.13056 D146 3.12696 0.00000 -0.00010 0.00014 0.00004 3.12700 D147 0.00920 -0.00000 0.00022 -0.00023 -0.00001 0.00919 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.026377 0.001800 NO RMS Displacement 0.004714 0.001200 NO Predicted change in Energy=-7.500286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311881 2.735870 1.134791 2 6 0 -1.618242 3.957080 0.513206 3 1 0 -1.802767 4.010177 -0.558830 4 1 0 -1.998770 4.870080 0.976242 5 1 0 -0.540213 3.915884 0.682710 6 6 0 -1.987434 2.664748 2.632275 7 1 0 -2.463871 1.797932 3.096877 8 1 0 -0.909540 2.598269 2.797756 9 1 0 -2.353679 3.561422 3.134023 10 6 0 -3.833896 2.820044 0.938076 11 1 0 -4.330282 1.965825 1.403994 12 1 0 -4.216702 3.730350 1.404692 13 1 0 -4.090819 2.839938 -0.120367 14 7 0 -1.783443 1.481366 0.539392 15 6 0 -1.848085 1.115296 -0.749404 16 6 0 -1.266332 -0.278946 -1.115001 17 6 0 -2.221521 -1.439750 -0.824664 18 6 0 -3.505412 -1.243375 -0.318386 19 6 0 -4.373445 -2.318925 -0.142601 20 6 0 -3.970604 -3.607759 -0.471879 21 6 0 -2.693262 -3.812929 -0.987648 22 6 0 -1.831383 -2.737585 -1.167102 23 1 0 -0.845141 -2.913746 -1.579502 24 1 0 -2.368404 -4.811051 -1.256659 25 1 0 -4.644481 -4.444388 -0.331889 26 1 0 -5.365446 -2.143988 0.256638 27 1 0 -3.842443 -0.250497 -0.051510 28 7 0 0.127541 -0.542365 -0.667118 29 6 0 1.207259 -0.398267 -1.669288 30 6 0 2.197532 0.726102 -1.428034 31 6 0 3.524693 0.550723 -1.823788 32 6 0 4.451583 1.579221 -1.684021 33 6 0 4.063025 2.799185 -1.138299 34 6 0 2.742733 2.980700 -0.736110 35 6 0 1.816738 1.952040 -0.882311 36 1 0 0.795045 2.107828 -0.560295 37 1 0 2.430808 3.926060 -0.307975 38 1 0 4.783616 3.599917 -1.022777 39 1 0 5.478271 1.423642 -1.993680 40 1 0 3.838399 -0.400058 -2.240819 41 1 0 1.750174 -1.336583 -1.769902 42 1 0 0.713691 -0.231899 -2.626699 43 6 0 0.382024 -0.904830 0.620035 44 6 0 1.739113 -1.436460 0.985948 45 6 0 2.464971 -0.785830 1.985859 46 6 0 3.680554 -1.302987 2.417345 47 6 0 4.167651 -2.488738 1.872906 48 6 0 3.435728 -3.153262 0.893439 49 6 0 2.228729 -2.626214 0.444750 50 1 0 1.662694 -3.157536 -0.310583 51 1 0 3.801947 -4.084148 0.477847 52 1 0 5.111317 -2.896130 2.215111 53 1 0 4.244261 -0.784212 3.183190 54 1 0 2.077023 0.126770 2.421166 55 8 0 -0.478556 -0.819791 1.504007 56 1 0 -1.193685 -0.215208 -2.199156 57 8 0 -2.341816 1.792013 -1.653512 58 1 0 -1.411739 0.773685 1.169946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1899190 0.1352476 0.1011213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.4739441202 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.62D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 0.000127 -0.000023 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46334700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3884 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2763 1997. Error on total polarization charges = 0.02357 SCF Done: E(RB3LYP) = -1267.99646399 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014873 0.000016979 -0.000065246 2 6 0.000005660 0.000013497 0.000015903 3 1 0.000001298 -0.000003095 -0.000005601 4 1 0.000004684 -0.000002283 0.000005135 5 1 0.000012648 0.000006489 -0.000014711 6 6 0.000008659 -0.000006265 0.000002667 7 1 -0.000001292 0.000004095 0.000003235 8 1 0.000002546 0.000003359 0.000001567 9 1 0.000003338 0.000001126 0.000001686 10 6 0.000009633 -0.000013341 0.000002343 11 1 -0.000004210 0.000002169 0.000005262 12 1 0.000001336 -0.000004068 0.000002105 13 1 0.000000463 0.000002298 0.000004239 14 7 0.000034012 0.000006504 0.000056662 15 6 -0.000012052 -0.000057270 0.000026197 16 6 -0.000006730 0.000089309 -0.000084790 17 6 -0.000036645 0.000005958 -0.000011979 18 6 0.000019765 -0.000010748 0.000048236 19 6 0.000003814 -0.000022667 -0.000048850 20 6 -0.000013693 0.000040699 -0.000001026 21 6 -0.000001910 -0.000003575 0.000039381 22 6 -0.000006530 -0.000041438 -0.000010307 23 1 0.000010720 -0.000011288 0.000000072 24 1 -0.000003145 0.000001485 -0.000007005 25 1 -0.000009457 -0.000005845 0.000000884 26 1 -0.000000990 -0.000000324 0.000001315 27 1 0.000001049 -0.000006843 -0.000011775 28 7 0.000003830 -0.000032510 0.000076884 29 6 -0.000032029 -0.000006248 -0.000017695 30 6 -0.000005316 0.000053958 -0.000017382 31 6 0.000018719 -0.000013609 0.000020378 32 6 0.000020813 -0.000007456 -0.000018511 33 6 -0.000011031 0.000018760 -0.000002737 34 6 0.000001156 -0.000019521 0.000022346 35 6 -0.000001235 -0.000017475 -0.000024823 36 1 -0.000024422 -0.000021215 0.000016788 37 1 -0.000003620 -0.000005637 0.000003417 38 1 0.000006977 -0.000001239 -0.000000499 39 1 0.000000042 0.000001695 0.000000639 40 1 -0.000006649 0.000002761 -0.000002806 41 1 -0.000026255 0.000005784 0.000014278 42 1 0.000016272 -0.000016474 -0.000021134 43 6 0.000023407 0.000106451 -0.000118190 44 6 -0.000064044 -0.000033063 0.000093805 45 6 0.000029474 -0.000005903 0.000009398 46 6 0.000002941 0.000007329 -0.000001362 47 6 0.000014654 -0.000006310 -0.000005149 48 6 -0.000023468 -0.000009068 0.000016015 49 6 -0.000003546 0.000032869 -0.000040392 50 1 0.000003040 0.000017382 -0.000006798 51 1 -0.000000666 0.000000878 0.000000891 52 1 -0.000003492 0.000003579 0.000000649 53 1 0.000000408 0.000001313 0.000001296 54 1 -0.000002386 0.000001790 0.000010075 55 8 0.000048501 -0.000103537 -0.000010461 56 1 -0.000002331 0.000004488 0.000017379 57 8 0.000008878 0.000032842 0.000005950 58 1 0.000003280 0.000002467 0.000022147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118190 RMS 0.000026564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133053 RMS 0.000024579 Search for a local minimum. Step number 21 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.20D-07 DEPred=-7.50D-07 R= 5.60D-01 Trust test= 5.60D-01 RLast= 1.98D-02 DXMaxT set to 7.21D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 ITU= 0 Eigenvalues --- 0.00082 0.00164 0.00345 0.00356 0.00404 Eigenvalues --- 0.00491 0.00800 0.00859 0.00890 0.01357 Eigenvalues --- 0.01457 0.01614 0.01666 0.01800 0.02010 Eigenvalues --- 0.02213 0.02249 0.02259 0.02270 0.02272 Eigenvalues --- 0.02280 0.02284 0.02290 0.02293 0.02293 Eigenvalues --- 0.02298 0.02299 0.02300 0.02301 0.02304 Eigenvalues --- 0.02304 0.02305 0.02306 0.02309 0.02311 Eigenvalues --- 0.02311 0.02316 0.02331 0.02371 0.02889 Eigenvalues --- 0.03700 0.04392 0.04675 0.05095 0.05260 Eigenvalues --- 0.05518 0.05528 0.05534 0.05611 0.05687 Eigenvalues --- 0.05704 0.05735 0.06204 0.06552 0.06640 Eigenvalues --- 0.06913 0.07970 0.10622 0.14104 0.15309 Eigenvalues --- 0.15510 0.15673 0.15921 0.15963 0.15991 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16005 Eigenvalues --- 0.16010 0.16015 0.16032 0.16044 0.16078 Eigenvalues --- 0.16105 0.20479 0.21546 0.21985 0.21994 Eigenvalues --- 0.22003 0.22013 0.22029 0.22122 0.22202 Eigenvalues --- 0.23285 0.23436 0.23495 0.23602 0.24459 Eigenvalues --- 0.24535 0.24975 0.25095 0.25615 0.27073 Eigenvalues --- 0.27404 0.28747 0.29297 0.29451 0.29722 Eigenvalues --- 0.31163 0.32222 0.32948 0.33267 0.34152 Eigenvalues --- 0.34306 0.34867 0.35036 0.35053 0.35074 Eigenvalues --- 0.35143 0.35181 0.35200 0.35222 0.35310 Eigenvalues --- 0.35391 0.35882 0.35912 0.35940 0.35962 Eigenvalues --- 0.35965 0.35974 0.35980 0.35991 0.36006 Eigenvalues --- 0.36010 0.36012 0.36026 0.36036 0.36099 Eigenvalues --- 0.36287 0.36773 0.37152 0.40713 0.43485 Eigenvalues --- 0.43549 0.43582 0.43590 0.43630 0.43781 Eigenvalues --- 0.44577 0.47462 0.47641 0.47708 0.47973 Eigenvalues --- 0.47990 0.48199 0.48248 0.48351 0.48446 Eigenvalues --- 0.48567 0.48586 0.50521 0.55300 0.59789 Eigenvalues --- 0.69641 0.91177 0.95613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.61889025D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45830 -2.00000 0.97100 -0.47293 -0.10921 RFO-DIIS coefs: 0.23118 -1.19002 1.19669 -0.04454 -0.04046 Iteration 1 RMS(Cart)= 0.01124167 RMS(Int)= 0.00006418 Iteration 2 RMS(Cart)= 0.00010615 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90235 0.00001 0.00007 -0.00005 0.00001 2.90236 R2 2.89861 -0.00001 -0.00007 0.00003 -0.00004 2.89857 R3 2.90447 -0.00002 0.00002 0.00000 0.00002 2.90450 R4 2.80771 -0.00000 0.00008 -0.00004 0.00005 2.80776 R5 2.05809 -0.00000 -0.00008 0.00003 -0.00005 2.05804 R6 2.06385 -0.00000 0.00001 -0.00003 -0.00001 2.06384 R7 2.06368 -0.00002 -0.00003 0.00001 -0.00002 2.06366 R8 2.06510 -0.00000 0.00002 -0.00001 0.00001 2.06511 R9 2.06461 -0.00000 -0.00001 -0.00000 -0.00001 2.06460 R10 2.06137 -0.00000 -0.00001 0.00001 -0.00001 2.06137 R11 2.06419 -0.00000 0.00001 -0.00003 -0.00001 2.06418 R12 2.06398 -0.00000 -0.00002 0.00000 -0.00002 2.06396 R13 2.05859 -0.00000 0.00005 -0.00001 0.00004 2.05864 R14 2.53476 -0.00003 0.00012 0.00001 0.00013 2.53489 R15 1.92397 -0.00001 -0.00010 -0.00000 -0.00010 1.92387 R16 2.93730 0.00001 0.00003 -0.00009 -0.00006 2.93724 R17 2.32914 0.00003 -0.00011 -0.00000 -0.00011 2.32904 R18 2.89328 -0.00000 0.00027 -0.00016 0.00011 2.89339 R19 2.81110 0.00004 -0.00005 -0.00003 -0.00008 2.81103 R20 2.05688 0.00000 -0.00004 0.00006 0.00002 2.05690 R21 2.63429 -0.00002 -0.00011 -0.00003 -0.00015 2.63415 R22 2.64146 0.00003 0.00002 0.00007 0.00009 2.64155 R23 2.63289 0.00003 -0.00001 0.00008 0.00007 2.63296 R24 2.04459 -0.00001 0.00003 -0.00002 0.00002 2.04461 R25 2.62651 -0.00003 0.00001 -0.00008 -0.00008 2.62644 R26 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04759 R27 2.63189 0.00002 0.00001 0.00006 0.00007 2.63196 R28 2.04724 -0.00000 -0.00000 -0.00001 -0.00001 2.04723 R29 2.62625 -0.00002 -0.00002 -0.00004 -0.00006 2.62618 R30 2.04767 0.00000 -0.00001 0.00000 -0.00001 2.04766 R31 2.04735 0.00001 -0.00000 0.00002 0.00001 2.04736 R32 2.79711 -0.00004 -0.00041 -0.00021 -0.00062 2.79649 R33 2.57232 -0.00003 0.00013 -0.00008 0.00006 2.57238 R34 2.86781 0.00001 0.00011 0.00003 0.00014 2.86795 R35 2.05739 -0.00001 -0.00001 0.00005 0.00005 2.05744 R36 2.05965 0.00001 0.00003 0.00006 0.00009 2.05974 R37 2.63800 0.00002 0.00013 0.00008 0.00020 2.63821 R38 2.63598 -0.00001 -0.00021 -0.00011 -0.00032 2.63565 R39 2.62969 -0.00002 -0.00013 -0.00008 -0.00021 2.62947 R40 2.04956 -0.00000 0.00002 0.00002 0.00003 2.04959 R41 2.63012 -0.00000 0.00010 0.00007 0.00017 2.63029 R42 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63064 -0.00002 -0.00013 -0.00010 -0.00023 2.63041 R44 2.04734 -0.00000 -0.00001 -0.00000 -0.00001 2.04733 R45 2.63004 0.00003 0.00012 0.00011 0.00024 2.63027 R46 2.04781 -0.00000 -0.00001 0.00002 0.00000 2.04781 R47 2.04564 -0.00002 -0.00001 -0.00004 -0.00005 2.04559 R48 2.83976 0.00003 -0.00012 0.00018 0.00006 2.83982 R49 2.33688 -0.00008 0.00001 -0.00015 -0.00013 2.33674 R50 2.63887 -0.00002 0.00012 -0.00004 0.00008 2.63895 R51 2.63760 -0.00003 0.00001 -0.00006 -0.00005 2.63754 R52 2.62616 -0.00000 -0.00002 -0.00002 -0.00003 2.62612 R53 2.04653 0.00000 -0.00002 0.00001 -0.00001 2.04651 R54 2.63187 0.00001 -0.00003 0.00005 0.00002 2.63189 R55 2.04703 -0.00000 0.00000 -0.00000 0.00000 2.04703 R56 2.62982 -0.00001 -0.00001 -0.00004 -0.00005 2.62977 R57 2.04718 -0.00000 -0.00001 -0.00000 -0.00001 2.04717 R58 2.62933 0.00001 -0.00002 0.00003 0.00001 2.62935 R59 2.04700 0.00000 -0.00000 0.00001 0.00000 2.04701 R60 2.04687 0.00001 0.00001 0.00000 0.00002 2.04688 A1 1.91394 0.00001 -0.00009 0.00001 -0.00008 1.91387 A2 1.93038 -0.00001 -0.00005 -0.00005 -0.00010 1.93029 A3 1.92682 -0.00000 0.00048 -0.00036 0.00012 1.92695 A4 1.91447 0.00000 -0.00005 0.00017 0.00012 1.91459 A5 1.85130 -0.00000 -0.00013 0.00013 -0.00001 1.85130 A6 1.92533 0.00000 -0.00017 0.00012 -0.00006 1.92528 A7 1.93973 -0.00001 0.00003 0.00001 0.00005 1.93978 A8 1.91321 0.00001 -0.00002 -0.00006 -0.00008 1.91313 A9 1.93159 -0.00001 0.00009 -0.00006 0.00003 1.93162 A10 1.89393 0.00000 0.00005 0.00008 0.00012 1.89405 A11 1.89851 0.00000 -0.00003 -0.00000 -0.00003 1.89848 A12 1.88565 0.00000 -0.00013 0.00004 -0.00009 1.88556 A13 1.93866 0.00000 -0.00003 0.00010 0.00007 1.93873 A14 1.93839 -0.00000 0.00000 -0.00004 -0.00004 1.93836 A15 1.91763 -0.00000 -0.00003 -0.00000 -0.00003 1.91761 A16 1.89386 -0.00000 -0.00002 0.00002 0.00001 1.89387 A17 1.88608 -0.00000 0.00001 -0.00003 -0.00002 1.88606 A18 1.88767 0.00000 0.00006 -0.00006 0.00000 1.88767 A19 1.93113 -0.00000 0.00006 -0.00002 0.00004 1.93117 A20 1.91563 -0.00001 -0.00011 0.00007 -0.00004 1.91559 A21 1.93789 0.00000 0.00000 -0.00004 -0.00003 1.93786 A22 1.88628 0.00000 0.00001 -0.00003 -0.00001 1.88627 A23 1.89815 0.00000 -0.00000 0.00010 0.00010 1.89824 A24 1.89359 0.00000 0.00003 -0.00008 -0.00005 1.89354 A25 2.21221 -0.00002 0.00006 -0.00008 -0.00004 2.21218 A26 2.05845 0.00000 -0.00015 -0.00014 -0.00030 2.05815 A27 2.00751 0.00001 -0.00020 0.00008 -0.00013 2.00738 A28 2.04066 0.00007 0.00023 -0.00007 0.00015 2.04081 A29 2.18251 -0.00006 0.00012 -0.00015 -0.00003 2.18247 A30 2.05996 -0.00001 -0.00034 0.00021 -0.00012 2.05984 A31 1.98446 0.00006 0.00006 0.00005 0.00011 1.98458 A32 2.02497 0.00009 0.00096 -0.00045 0.00051 2.02548 A33 1.77903 -0.00006 -0.00023 0.00020 -0.00003 1.77900 A34 1.97493 -0.00013 -0.00015 -0.00045 -0.00060 1.97433 A35 1.84930 0.00003 -0.00053 0.00051 -0.00002 1.84928 A36 1.82113 0.00001 -0.00035 0.00039 0.00004 1.82117 A37 2.13727 0.00002 0.00025 -0.00021 0.00004 2.13731 A38 2.07529 -0.00003 -0.00025 0.00015 -0.00010 2.07518 A39 2.06784 0.00001 0.00001 0.00008 0.00009 2.06793 A40 2.10701 0.00000 -0.00004 0.00003 -0.00001 2.10700 A41 2.10105 0.00001 0.00001 -0.00001 0.00000 2.10105 A42 2.07512 -0.00001 0.00003 -0.00002 0.00001 2.07513 A43 2.10061 -0.00001 0.00005 -0.00008 -0.00003 2.10058 A44 2.08546 0.00000 -0.00005 0.00006 0.00001 2.08547 A45 2.09711 0.00000 -0.00001 0.00003 0.00002 2.09713 A46 2.08307 0.00000 -0.00002 0.00003 0.00002 2.08309 A47 2.10042 0.00000 -0.00003 -0.00001 -0.00004 2.10038 A48 2.09969 -0.00001 0.00004 -0.00003 0.00002 2.09971 A49 2.09742 0.00001 -0.00006 0.00010 0.00004 2.09746 A50 2.09739 -0.00001 0.00006 -0.00009 -0.00003 2.09737 A51 2.08835 0.00000 -0.00000 -0.00001 -0.00001 2.08834 A52 2.11029 -0.00002 0.00005 -0.00016 -0.00011 2.11019 A53 2.09243 0.00002 -0.00010 0.00018 0.00008 2.09251 A54 2.08046 0.00000 0.00005 -0.00002 0.00003 2.08049 A55 2.05152 0.00002 -0.00040 0.00041 0.00001 2.05153 A56 2.10253 0.00001 0.00039 -0.00043 -0.00005 2.10249 A57 2.12913 -0.00003 0.00001 0.00002 0.00004 2.12917 A58 2.02694 0.00008 0.00040 0.00045 0.00085 2.02779 A59 1.92029 0.00000 -0.00010 -0.00004 -0.00013 1.92016 A60 1.85384 -0.00005 -0.00003 0.00019 0.00016 1.85400 A61 1.90480 -0.00007 0.00000 -0.00021 -0.00021 1.90459 A62 1.89869 0.00003 -0.00018 -0.00026 -0.00044 1.89825 A63 1.85063 0.00001 -0.00015 -0.00018 -0.00033 1.85030 A64 2.07398 -0.00010 -0.00070 -0.00052 -0.00122 2.07276 A65 2.13555 0.00011 0.00066 0.00050 0.00116 2.13672 A66 2.07243 -0.00001 0.00004 0.00002 0.00006 2.07249 A67 2.10821 0.00002 -0.00001 -0.00001 -0.00002 2.10819 A68 2.08763 -0.00001 0.00005 -0.00005 0.00001 2.08763 A69 2.08734 -0.00001 -0.00004 0.00005 0.00002 2.08736 A70 2.09586 -0.00000 0.00002 0.00001 0.00002 2.09589 A71 2.09010 0.00000 -0.00001 0.00002 0.00002 2.09012 A72 2.09719 -0.00000 -0.00001 -0.00003 -0.00004 2.09714 A73 2.08559 -0.00000 -0.00006 -0.00002 -0.00008 2.08551 A74 2.09898 -0.00000 0.00000 -0.00002 -0.00002 2.09896 A75 2.09860 0.00000 0.00006 0.00004 0.00009 2.09870 A76 2.09938 0.00001 0.00007 0.00004 0.00011 2.09949 A77 2.09543 -0.00001 -0.00001 -0.00002 -0.00003 2.09541 A78 2.08837 0.00000 -0.00007 -0.00001 -0.00008 2.08829 A79 2.10488 -0.00001 -0.00006 -0.00004 -0.00010 2.10478 A80 2.09499 0.00001 -0.00002 0.00003 0.00001 2.09500 A81 2.08329 -0.00001 0.00007 0.00000 0.00008 2.08336 A82 2.08666 -0.00008 -0.00011 -0.00026 -0.00037 2.08629 A83 2.12648 0.00007 0.00006 -0.00002 0.00005 2.12652 A84 2.07001 0.00001 0.00005 0.00027 0.00032 2.07032 A85 2.07024 0.00008 -0.00039 0.00056 0.00017 2.07041 A86 2.12226 -0.00010 0.00046 -0.00064 -0.00018 2.12208 A87 2.08572 0.00002 -0.00008 0.00008 -0.00000 2.08571 A88 2.09857 -0.00002 0.00007 -0.00007 -0.00000 2.09857 A89 2.08776 0.00001 -0.00011 0.00006 -0.00004 2.08772 A90 2.09686 0.00000 0.00004 -0.00000 0.00004 2.09690 A91 2.09599 0.00000 -0.00003 0.00002 -0.00001 2.09598 A92 2.09034 -0.00000 0.00001 0.00000 0.00002 2.09035 A93 2.09684 -0.00000 0.00001 -0.00002 -0.00000 2.09683 A94 2.09179 -0.00000 -0.00002 0.00002 0.00000 2.09179 A95 2.09595 -0.00000 0.00003 -0.00002 0.00001 2.09596 A96 2.09543 0.00000 -0.00001 -0.00001 -0.00002 2.09542 A97 2.09709 -0.00001 0.00007 -0.00005 0.00002 2.09711 A98 2.09737 0.00001 -0.00003 0.00003 -0.00000 2.09737 A99 2.08872 0.00000 -0.00004 0.00002 -0.00002 2.08870 A100 2.09688 -0.00000 -0.00001 -0.00000 -0.00001 2.09687 A101 2.10042 -0.00002 0.00006 -0.00013 -0.00007 2.10035 A102 2.08564 0.00002 -0.00005 0.00013 0.00008 2.08572 D1 3.10498 -0.00000 -0.00097 0.00007 -0.00090 3.10408 D2 -1.08468 0.00000 -0.00090 0.00014 -0.00076 -1.08544 D3 0.99349 0.00000 -0.00102 0.00011 -0.00091 0.99258 D4 -1.06457 -0.00000 -0.00112 0.00026 -0.00086 -1.06543 D5 1.02896 0.00000 -0.00105 0.00032 -0.00073 1.02823 D6 3.10713 0.00001 -0.00117 0.00029 -0.00088 3.10626 D7 1.07131 -0.00000 -0.00104 0.00012 -0.00092 1.07040 D8 -3.11834 0.00000 -0.00097 0.00019 -0.00078 -3.11913 D9 -1.04017 0.00000 -0.00109 0.00016 -0.00093 -1.04110 D10 -3.13365 -0.00000 -0.00088 0.00009 -0.00079 -3.13444 D11 -1.02417 -0.00000 -0.00092 0.00016 -0.00076 -1.02492 D12 1.06359 -0.00000 -0.00086 0.00006 -0.00079 1.06279 D13 1.02632 0.00000 -0.00073 0.00004 -0.00070 1.02562 D14 3.13581 0.00000 -0.00077 0.00010 -0.00066 3.13514 D15 -1.05962 0.00000 -0.00071 0.00001 -0.00070 -1.06032 D16 -1.05292 -0.00000 -0.00043 -0.00026 -0.00069 -1.05361 D17 1.05657 -0.00000 -0.00046 -0.00019 -0.00066 1.05591 D18 -3.13887 -0.00000 -0.00040 -0.00029 -0.00069 -3.13956 D19 -3.11424 -0.00000 0.00065 -0.00018 0.00047 -3.11377 D20 -1.03405 -0.00000 0.00064 -0.00019 0.00045 -1.03360 D21 1.05946 -0.00001 0.00061 -0.00027 0.00034 1.05980 D22 -1.00091 0.00000 0.00047 -0.00009 0.00039 -1.00052 D23 1.07928 0.00000 0.00046 -0.00009 0.00037 1.07965 D24 -3.11040 -0.00000 0.00043 -0.00017 0.00026 -3.11014 D25 1.03220 0.00001 0.00018 0.00023 0.00042 1.03261 D26 3.11238 0.00000 0.00017 0.00023 0.00040 3.11278 D27 -1.07729 0.00000 0.00014 0.00015 0.00029 -1.07700 D28 -1.07293 0.00001 -0.00136 -0.00030 -0.00166 -1.07459 D29 2.18195 0.00002 0.00228 0.00127 0.00354 2.18549 D30 3.13801 0.00000 -0.00144 -0.00020 -0.00164 3.13637 D31 0.10970 0.00001 0.00220 0.00137 0.00357 0.11327 D32 1.06592 -0.00000 -0.00121 -0.00053 -0.00174 1.06417 D33 -1.96239 0.00001 0.00243 0.00104 0.00347 -1.95893 D34 -3.10134 0.00005 0.00132 0.00210 0.00342 -3.09792 D35 0.02761 0.00004 0.00243 0.00098 0.00341 0.03102 D36 -0.07018 0.00004 -0.00222 0.00056 -0.00167 -0.07185 D37 3.05877 0.00003 -0.00112 -0.00056 -0.00168 3.05709 D38 1.41434 -0.00001 0.00228 -0.00083 0.00145 1.41578 D39 -0.92102 0.00003 0.00141 0.00029 0.00170 -0.91932 D40 -2.88694 0.00002 0.00156 -0.00010 0.00145 -2.88549 D41 -1.71553 0.00000 0.00125 0.00020 0.00146 -1.71408 D42 2.23229 0.00005 0.00039 0.00133 0.00171 2.23401 D43 0.26638 0.00003 0.00053 0.00093 0.00146 0.26784 D44 0.03272 -0.00002 -0.00044 0.00059 0.00015 0.03288 D45 3.09290 -0.00002 -0.00036 0.00087 0.00052 3.09342 D46 2.39141 0.00004 0.00092 -0.00051 0.00041 2.39182 D47 -0.83160 0.00004 0.00100 -0.00022 0.00077 -0.83083 D48 -1.90672 -0.00000 0.00011 0.00003 0.00014 -1.90657 D49 1.15346 0.00000 0.00019 0.00032 0.00051 1.15397 D50 -1.75006 0.00003 0.00033 0.00030 0.00064 -1.74943 D51 1.39425 0.00006 -0.00089 0.00112 0.00023 1.39448 D52 2.19348 -0.00001 -0.00062 0.00119 0.00057 2.19405 D53 -0.94540 0.00001 -0.00184 0.00201 0.00017 -0.94522 D54 0.19146 0.00001 0.00029 0.00058 0.00087 0.19232 D55 -2.94741 0.00004 -0.00093 0.00140 0.00046 -2.94695 D56 3.07410 0.00000 0.00009 0.00024 0.00033 3.07443 D57 -0.07173 0.00000 0.00051 0.00006 0.00057 -0.07116 D58 0.01359 0.00001 0.00003 -0.00005 -0.00002 0.01357 D59 -3.13224 0.00000 0.00044 -0.00023 0.00021 -3.13202 D60 -3.08171 -0.00001 -0.00016 -0.00017 -0.00033 -3.08204 D61 0.05874 -0.00001 0.00001 -0.00032 -0.00031 0.05843 D62 -0.01826 -0.00000 -0.00008 0.00009 0.00001 -0.01825 D63 3.12219 -0.00001 0.00010 -0.00006 0.00003 3.12222 D64 -0.00102 -0.00000 0.00005 0.00002 0.00006 -0.00095 D65 3.13680 -0.00000 0.00007 -0.00005 0.00002 3.13682 D66 -3.13843 0.00000 -0.00036 0.00019 -0.00017 -3.13860 D67 -0.00062 0.00000 -0.00034 0.00012 -0.00022 -0.00083 D68 -0.00720 -0.00000 -0.00007 -0.00002 -0.00009 -0.00729 D69 3.13786 -0.00000 -0.00013 -0.00011 -0.00024 3.13762 D70 3.13819 -0.00000 -0.00009 0.00005 -0.00004 3.13815 D71 0.00007 -0.00000 -0.00015 -0.00005 -0.00020 -0.00012 D72 0.00258 0.00000 0.00002 0.00005 0.00008 0.00266 D73 -3.13260 0.00000 0.00008 0.00005 0.00013 -3.13247 D74 3.14071 0.00000 0.00008 0.00015 0.00023 3.14093 D75 0.00552 0.00000 0.00014 0.00015 0.00029 0.00580 D76 0.01034 -0.00000 0.00005 -0.00009 -0.00004 0.01030 D77 -3.13012 0.00000 -0.00012 0.00006 -0.00006 -3.13018 D78 -3.13763 0.00000 -0.00001 -0.00009 -0.00010 -3.13772 D79 0.00510 0.00000 -0.00018 0.00006 -0.00012 0.00498 D80 1.99056 0.00007 -0.00012 0.00010 -0.00002 1.99054 D81 -2.11838 0.00003 0.00012 0.00012 0.00025 -2.11813 D82 -0.12276 0.00002 -0.00012 0.00000 -0.00011 -0.12288 D83 -1.15380 0.00004 0.00113 -0.00074 0.00039 -1.15341 D84 1.02045 0.00001 0.00136 -0.00071 0.00066 1.02111 D85 3.01607 -0.00001 0.00113 -0.00083 0.00029 3.01636 D86 2.92376 0.00000 -0.00064 -0.00056 -0.00120 2.92256 D87 -0.20773 0.00002 -0.00091 -0.00006 -0.00097 -0.20869 D88 -0.21499 0.00003 -0.00192 0.00029 -0.00162 -0.21661 D89 2.93671 0.00005 -0.00218 0.00080 -0.00139 2.93532 D90 2.56845 0.00003 0.01220 0.00828 0.02049 2.58894 D91 -0.62676 0.00004 0.01217 0.00831 0.02049 -0.60627 D92 0.38628 0.00002 0.01202 0.00817 0.02019 0.40647 D93 -2.80893 0.00003 0.01199 0.00820 0.02019 -2.78874 D94 -1.62553 0.00004 0.01230 0.00864 0.02093 -1.60459 D95 1.46245 0.00005 0.01227 0.00866 0.02093 1.48338 D96 3.08462 0.00000 -0.00036 0.00000 -0.00036 3.08426 D97 -0.06212 0.00001 0.00003 -0.00041 -0.00039 -0.06250 D98 -0.00532 -0.00001 -0.00036 -0.00004 -0.00040 -0.00571 D99 3.13113 -0.00001 0.00003 -0.00046 -0.00042 3.13071 D100 -3.08741 -0.00001 0.00031 0.00013 0.00044 -3.08697 D101 0.06304 0.00001 0.00077 0.00055 0.00131 0.06435 D102 0.00061 0.00000 0.00026 0.00014 0.00041 0.00102 D103 -3.13212 0.00002 0.00072 0.00056 0.00127 -3.13085 D104 0.00556 0.00001 0.00025 -0.00017 0.00007 0.00564 D105 3.13800 0.00000 0.00005 -0.00004 0.00001 3.13801 D106 -3.13089 0.00001 -0.00014 0.00024 0.00010 -3.13079 D107 0.00155 0.00000 -0.00034 0.00037 0.00004 0.00159 D108 -0.00102 -0.00000 -0.00003 0.00028 0.00025 -0.00078 D109 3.13530 -0.00000 -0.00037 0.00018 -0.00018 3.13512 D110 -3.13343 0.00000 0.00016 0.00015 0.00031 -3.13311 D111 0.00290 0.00000 -0.00017 0.00005 -0.00012 0.00279 D112 -0.00364 -0.00001 -0.00006 -0.00018 -0.00024 -0.00389 D113 3.13916 -0.00001 -0.00023 -0.00026 -0.00050 3.13866 D114 -3.13997 -0.00000 0.00027 -0.00008 0.00019 -3.13979 D115 0.00283 -0.00001 0.00010 -0.00017 -0.00007 0.00276 D116 0.00386 0.00001 -0.00006 -0.00003 -0.00009 0.00377 D117 3.13665 -0.00001 -0.00051 -0.00044 -0.00095 3.13570 D118 -3.13894 0.00001 0.00012 0.00005 0.00016 -3.13877 D119 -0.00614 -0.00001 -0.00034 -0.00036 -0.00070 -0.00684 D120 2.14372 -0.00003 0.00125 -0.00053 0.00072 2.14444 D121 -1.10535 -0.00003 0.00113 -0.00061 0.00052 -1.10483 D122 -1.00765 -0.00004 0.00151 -0.00102 0.00049 -1.00716 D123 2.02646 -0.00004 0.00139 -0.00110 0.00029 2.02675 D124 3.06179 -0.00001 -0.00003 -0.00015 -0.00018 3.06161 D125 -0.08374 -0.00001 0.00005 -0.00032 -0.00027 -0.08401 D126 0.02537 0.00000 0.00005 -0.00002 0.00003 0.02540 D127 -3.12016 -0.00000 0.00013 -0.00019 -0.00006 -3.12022 D128 -3.04073 -0.00001 0.00011 0.00004 0.00014 -3.04059 D129 0.07688 -0.00000 0.00008 0.00017 0.00025 0.07713 D130 -0.00755 -0.00000 -0.00003 -0.00002 -0.00005 -0.00760 D131 3.11006 -0.00000 -0.00006 0.00012 0.00006 3.11011 D132 -0.02291 -0.00000 -0.00006 0.00004 -0.00002 -0.02293 D133 3.12596 -0.00000 0.00003 -0.00000 0.00002 3.12598 D134 3.12264 0.00000 -0.00014 0.00021 0.00007 3.12271 D135 -0.01168 0.00000 -0.00006 0.00017 0.00012 -0.01156 D136 0.00249 -0.00000 0.00006 -0.00002 0.00004 0.00253 D137 -3.13282 0.00000 -0.00010 0.00010 0.00000 -3.13282 D138 3.13678 -0.00000 -0.00003 0.00002 -0.00001 3.13677 D139 0.00147 0.00000 -0.00019 0.00014 -0.00005 0.00142 D140 0.01532 0.00000 -0.00004 -0.00002 -0.00006 0.01526 D141 -3.12442 0.00000 -0.00011 0.00001 -0.00009 -3.12451 D142 -3.13255 -0.00000 0.00012 -0.00014 -0.00002 -3.13257 D143 0.01089 -0.00000 0.00005 -0.00011 -0.00005 0.01084 D144 -0.01275 0.00000 0.00003 0.00004 0.00007 -0.01268 D145 -3.13056 -0.00000 0.00006 -0.00009 -0.00004 -3.13060 D146 3.12700 0.00000 0.00010 0.00000 0.00010 3.12710 D147 0.00919 0.00000 0.00012 -0.00013 -0.00001 0.00918 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.081002 0.001800 NO RMS Displacement 0.011244 0.001200 NO Predicted change in Energy=-3.532639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316693 2.735443 1.132329 2 6 0 -1.627651 3.959265 0.510750 3 1 0 -1.811308 4.011027 -0.561471 4 1 0 -2.012479 4.870829 0.973045 5 1 0 -0.549634 3.922794 0.681334 6 6 0 -1.992322 2.665906 2.629882 7 1 0 -2.466092 1.797789 3.094791 8 1 0 -0.914255 2.602917 2.795559 9 1 0 -2.361491 3.561621 3.131194 10 6 0 -3.838962 2.813755 0.935071 11 1 0 -4.332313 1.957978 1.401342 12 1 0 -4.225308 3.722889 1.401024 13 1 0 -4.095578 2.832152 -0.123498 14 7 0 -1.783320 1.482806 0.537337 15 6 0 -1.847829 1.115411 -0.751160 16 6 0 -1.264580 -0.278424 -1.115785 17 6 0 -2.219025 -1.440087 -0.826136 18 6 0 -3.503610 -1.244834 -0.321397 19 6 0 -4.370654 -2.321272 -0.145889 20 6 0 -3.965965 -3.609813 -0.473871 21 6 0 -2.687811 -3.813856 -0.988171 22 6 0 -1.826941 -2.737704 -1.167372 23 1 0 -0.840037 -2.913015 -1.578565 24 1 0 -2.361584 -4.811772 -1.256274 25 1 0 -4.638981 -4.447130 -0.333887 26 1 0 -5.363290 -2.147209 0.252151 27 1 0 -3.842111 -0.252130 -0.055702 28 7 0 0.128870 -0.541387 -0.666459 29 6 0 1.209445 -0.396174 -1.667057 30 6 0 2.199534 0.728295 -1.425055 31 6 0 3.521072 0.561229 -1.842981 32 6 0 4.447555 1.590043 -1.703962 33 6 0 4.064529 2.802009 -1.136705 34 6 0 2.750232 2.974883 -0.712118 35 6 0 1.824338 1.945857 -0.857570 36 1 0 0.807584 2.094541 -0.517185 37 1 0 2.442757 3.913707 -0.266730 38 1 0 4.785030 3.602874 -1.021608 39 1 0 5.469814 1.440994 -2.031002 40 1 0 3.830608 -0.383380 -2.276855 41 1 0 1.752723 -1.334310 -1.767677 42 1 0 0.717048 -0.229590 -2.625088 43 6 0 0.382040 -0.904039 0.620932 44 6 0 1.738622 -1.436645 0.987438 45 6 0 2.464279 -0.787275 1.988373 46 6 0 3.679149 -1.305656 2.420339 47 6 0 4.165719 -2.491399 1.875383 48 6 0 3.434008 -3.154623 0.894912 49 6 0 2.227705 -2.626364 0.445757 50 1 0 1.661777 -3.156633 -0.310408 51 1 0 3.799847 -4.085449 0.478846 52 1 0 5.108828 -2.899770 2.217942 53 1 0 4.242701 -0.787890 3.186980 54 1 0 2.076716 0.125336 2.423983 55 8 0 -0.479179 -0.818596 1.504142 56 1 0 -1.190904 -0.214892 -2.199895 57 8 0 -2.342567 1.790675 -1.655727 58 1 0 -1.412056 0.775573 1.168568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1897981 0.1352200 0.1011164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.2671328394 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.54D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000258 0.000236 -0.000282 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46476288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3702 84. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 5.67D-15 for 3709 3677. Error on total polarization charges = 0.02358 SCF Done: E(RB3LYP) = -1267.99646701 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006357 0.000022091 -0.000034639 2 6 -0.000007123 -0.000010865 0.000013416 3 1 0.000013904 0.000000424 -0.000005693 4 1 0.000008956 0.000004766 0.000004342 5 1 0.000016490 -0.000012971 -0.000002641 6 6 0.000002327 0.000000785 -0.000006110 7 1 0.000001362 0.000001043 0.000004448 8 1 0.000001447 0.000002848 0.000003816 9 1 0.000000151 0.000003292 0.000000052 10 6 0.000010327 -0.000012451 0.000014121 11 1 -0.000000796 0.000001178 0.000001237 12 1 -0.000001873 0.000004244 -0.000000610 13 1 -0.000015914 0.000001767 -0.000000609 14 7 0.000039141 0.000010862 0.000005874 15 6 -0.000026496 -0.000056167 0.000048071 16 6 0.000004228 0.000041186 -0.000104648 17 6 -0.000029436 -0.000019334 0.000036400 18 6 0.000033069 0.000021780 0.000016873 19 6 -0.000005753 -0.000005363 -0.000022111 20 6 -0.000016730 0.000014870 0.000000733 21 6 0.000004918 0.000000121 0.000013368 22 6 -0.000006880 0.000002572 -0.000012600 23 1 0.000008920 -0.000005307 -0.000003202 24 1 -0.000008195 -0.000002321 -0.000009376 25 1 0.000001286 -0.000009223 -0.000001155 26 1 -0.000002317 -0.000000511 0.000001839 27 1 -0.000006207 -0.000011530 -0.000012413 28 7 -0.000021761 0.000041771 0.000135573 29 6 0.000008054 -0.000051170 -0.000059827 30 6 0.000013684 0.000077515 -0.000021532 31 6 0.000008846 -0.000012430 0.000021468 32 6 0.000009299 -0.000011875 -0.000015497 33 6 -0.000017371 0.000009871 -0.000006393 34 6 0.000000280 -0.000006034 0.000023243 35 6 -0.000016660 -0.000023090 -0.000014276 36 1 0.000004938 0.000014708 -0.000002536 37 1 -0.000001588 0.000002288 -0.000004223 38 1 0.000012519 0.000003616 0.000004001 39 1 0.000001924 -0.000000406 -0.000001480 40 1 0.000005290 -0.000002786 -0.000000801 41 1 -0.000026623 -0.000013891 0.000030364 42 1 -0.000000660 -0.000020267 -0.000020707 43 6 0.000034742 0.000036947 -0.000063508 44 6 -0.000124888 -0.000004225 0.000087104 45 6 0.000060887 0.000001307 -0.000004133 46 6 -0.000004796 -0.000000140 -0.000004369 47 6 0.000010967 -0.000000144 0.000002155 48 6 -0.000003536 -0.000020694 0.000003707 49 6 0.000009777 0.000024360 -0.000030064 50 1 -0.000000639 0.000014216 -0.000012580 51 1 -0.000003005 0.000001222 0.000000006 52 1 -0.000005953 0.000002267 0.000002861 53 1 0.000001575 0.000001796 0.000002336 54 1 -0.000007193 0.000003017 0.000008418 55 8 0.000020402 -0.000091504 -0.000028619 56 1 -0.000004849 0.000005600 0.000019224 57 8 0.000029219 0.000055057 0.000002318 58 1 -0.000018042 -0.000024687 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135573 RMS 0.000026465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113833 RMS 0.000018184 Search for a local minimum. Step number 22 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.02D-06 DEPred=-3.53D-06 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 1.2123D+00 1.5468D-01 Trust test= 8.55D-01 RLast= 5.16D-02 DXMaxT set to 7.21D-01 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 ITU= 0 0 Eigenvalues --- 0.00067 0.00164 0.00346 0.00357 0.00402 Eigenvalues --- 0.00579 0.00733 0.00889 0.00898 0.01415 Eigenvalues --- 0.01469 0.01623 0.01675 0.01825 0.02014 Eigenvalues --- 0.02214 0.02258 0.02265 0.02270 0.02274 Eigenvalues --- 0.02281 0.02285 0.02290 0.02293 0.02294 Eigenvalues --- 0.02298 0.02299 0.02300 0.02302 0.02304 Eigenvalues --- 0.02305 0.02306 0.02307 0.02309 0.02311 Eigenvalues --- 0.02312 0.02319 0.02338 0.02374 0.03012 Eigenvalues --- 0.03743 0.04423 0.04683 0.05088 0.05278 Eigenvalues --- 0.05520 0.05527 0.05533 0.05633 0.05687 Eigenvalues --- 0.05713 0.05748 0.06199 0.06559 0.06644 Eigenvalues --- 0.06917 0.08155 0.10651 0.14150 0.15313 Eigenvalues --- 0.15606 0.15692 0.15937 0.15954 0.15991 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16012 0.16014 0.16041 0.16050 0.16091 Eigenvalues --- 0.16132 0.20644 0.21523 0.21988 0.21995 Eigenvalues --- 0.22003 0.22015 0.22035 0.22104 0.22448 Eigenvalues --- 0.23265 0.23402 0.23485 0.23640 0.24395 Eigenvalues --- 0.24676 0.25007 0.25615 0.25683 0.27413 Eigenvalues --- 0.28326 0.29211 0.29305 0.29504 0.30012 Eigenvalues --- 0.31233 0.32383 0.32933 0.33327 0.34169 Eigenvalues --- 0.34320 0.34866 0.35048 0.35055 0.35075 Eigenvalues --- 0.35144 0.35180 0.35200 0.35223 0.35342 Eigenvalues --- 0.35407 0.35886 0.35910 0.35942 0.35962 Eigenvalues --- 0.35964 0.35973 0.35981 0.35991 0.36006 Eigenvalues --- 0.36010 0.36012 0.36026 0.36036 0.36124 Eigenvalues --- 0.36288 0.36945 0.37260 0.40909 0.43489 Eigenvalues --- 0.43554 0.43583 0.43596 0.43644 0.43826 Eigenvalues --- 0.44808 0.47441 0.47626 0.47717 0.47974 Eigenvalues --- 0.48011 0.48187 0.48262 0.48358 0.48436 Eigenvalues --- 0.48570 0.48586 0.51104 0.55227 0.59835 Eigenvalues --- 0.71193 0.91364 0.95782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.69062004D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54341 0.40663 -1.16584 -0.22057 0.27910 RFO-DIIS coefs: 0.21372 -0.03449 -0.94705 0.94303 -0.01794 Iteration 1 RMS(Cart)= 0.00469876 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90236 0.00001 0.00012 -0.00005 0.00007 2.90243 R2 2.89857 0.00000 -0.00004 -0.00000 -0.00004 2.89853 R3 2.90450 -0.00002 0.00002 -0.00007 -0.00005 2.90445 R4 2.80776 -0.00001 0.00005 -0.00005 -0.00000 2.80775 R5 2.05804 0.00001 -0.00004 0.00002 -0.00002 2.05802 R6 2.06384 0.00000 0.00002 -0.00003 -0.00001 2.06383 R7 2.06366 0.00000 -0.00002 0.00001 -0.00001 2.06365 R8 2.06511 -0.00000 0.00003 -0.00003 -0.00000 2.06510 R9 2.06460 0.00000 0.00000 -0.00002 -0.00001 2.06459 R10 2.06137 0.00000 -0.00000 -0.00000 -0.00001 2.06136 R11 2.06418 -0.00000 0.00002 -0.00003 -0.00001 2.06417 R12 2.06396 0.00000 -0.00002 0.00001 -0.00001 2.06395 R13 2.05864 -0.00002 0.00003 -0.00004 -0.00001 2.05863 R14 2.53489 -0.00004 0.00002 -0.00005 -0.00003 2.53486 R15 1.92387 0.00003 -0.00015 0.00010 -0.00005 1.92383 R16 2.93724 -0.00000 0.00002 -0.00005 -0.00003 2.93721 R17 2.32904 0.00006 0.00000 0.00000 0.00001 2.32904 R18 2.89339 -0.00002 0.00044 -0.00037 0.00007 2.89346 R19 2.81103 0.00005 -0.00001 -0.00006 -0.00007 2.81096 R20 2.05690 0.00000 -0.00007 0.00010 0.00002 2.05693 R21 2.63415 0.00001 -0.00017 0.00007 -0.00010 2.63405 R22 2.64155 0.00001 0.00012 -0.00010 0.00002 2.64157 R23 2.63296 0.00001 0.00008 -0.00004 0.00005 2.63300 R24 2.04461 -0.00001 0.00006 -0.00006 0.00000 2.04461 R25 2.62644 -0.00001 -0.00003 -0.00003 -0.00006 2.62637 R26 2.04759 -0.00000 0.00001 -0.00002 -0.00001 2.04759 R27 2.63196 0.00000 0.00008 -0.00005 0.00003 2.63199 R28 2.04723 0.00000 0.00000 -0.00001 -0.00001 2.04723 R29 2.62618 -0.00000 -0.00004 -0.00001 -0.00005 2.62613 R30 2.04766 0.00000 0.00001 -0.00001 -0.00000 2.04766 R31 2.04736 0.00000 -0.00001 0.00000 -0.00001 2.04735 R32 2.79649 -0.00004 -0.00007 -0.00019 -0.00025 2.79624 R33 2.57238 0.00002 -0.00004 -0.00005 -0.00008 2.57230 R34 2.86795 -0.00001 0.00007 -0.00006 0.00001 2.86796 R35 2.05744 0.00000 -0.00010 0.00006 -0.00005 2.05739 R36 2.05974 -0.00001 0.00001 0.00002 0.00003 2.05977 R37 2.63821 0.00002 0.00011 -0.00001 0.00010 2.63831 R38 2.63565 -0.00000 -0.00006 -0.00006 -0.00012 2.63554 R39 2.62947 -0.00001 -0.00006 -0.00003 -0.00009 2.62939 R40 2.04959 0.00000 0.00001 -0.00000 0.00001 2.04959 R41 2.63029 0.00001 0.00005 -0.00000 0.00004 2.63033 R42 2.04770 -0.00000 0.00001 -0.00001 -0.00001 2.04770 R43 2.63041 -0.00001 -0.00004 -0.00005 -0.00009 2.63033 R44 2.04733 0.00000 0.00001 -0.00001 -0.00001 2.04732 R45 2.63027 0.00002 0.00010 -0.00004 0.00006 2.63033 R46 2.04781 0.00000 -0.00000 -0.00000 -0.00001 2.04780 R47 2.04559 0.00001 0.00001 -0.00002 -0.00001 2.04557 R48 2.83982 0.00002 0.00011 0.00001 0.00012 2.83994 R49 2.33674 -0.00005 0.00002 -0.00011 -0.00009 2.33665 R50 2.63895 -0.00005 0.00016 -0.00018 -0.00002 2.63893 R51 2.63754 -0.00001 -0.00004 -0.00003 -0.00007 2.63747 R52 2.62612 0.00001 -0.00001 -0.00001 -0.00001 2.62611 R53 2.04651 0.00001 -0.00001 0.00002 0.00000 2.04652 R54 2.63189 0.00001 0.00002 -0.00002 0.00000 2.63189 R55 2.04703 -0.00000 0.00001 -0.00002 -0.00001 2.04702 R56 2.62977 -0.00000 -0.00003 -0.00001 -0.00004 2.62973 R57 2.04717 0.00000 0.00000 -0.00001 -0.00001 2.04716 R58 2.62935 0.00001 0.00006 -0.00003 0.00002 2.62937 R59 2.04701 -0.00000 0.00001 -0.00001 -0.00000 2.04700 R60 2.04688 0.00001 0.00007 -0.00002 0.00004 2.04693 A1 1.91387 0.00002 -0.00004 -0.00002 -0.00005 1.91382 A2 1.93029 0.00001 0.00000 0.00003 0.00003 1.93032 A3 1.92695 -0.00003 0.00005 -0.00007 -0.00001 1.92693 A4 1.91459 -0.00002 -0.00003 0.00003 -0.00000 1.91459 A5 1.85130 0.00000 -0.00006 0.00002 -0.00005 1.85125 A6 1.92528 0.00002 0.00006 0.00001 0.00008 1.92535 A7 1.93978 -0.00001 -0.00006 -0.00002 -0.00007 1.93971 A8 1.91313 0.00001 0.00011 -0.00005 0.00006 1.91319 A9 1.93162 -0.00000 -0.00006 0.00000 -0.00005 1.93157 A10 1.89405 -0.00000 -0.00001 0.00003 0.00002 1.89407 A11 1.89848 0.00000 -0.00005 0.00002 -0.00003 1.89845 A12 1.88556 0.00001 0.00007 0.00001 0.00008 1.88564 A13 1.93873 0.00000 0.00003 -0.00001 0.00002 1.93875 A14 1.93836 -0.00000 -0.00000 -0.00002 -0.00002 1.93833 A15 1.91761 0.00000 -0.00004 0.00004 -0.00000 1.91760 A16 1.89387 0.00000 -0.00001 0.00001 0.00000 1.89387 A17 1.88606 -0.00000 -0.00000 -0.00000 -0.00001 1.88605 A18 1.88767 -0.00000 0.00002 -0.00001 0.00001 1.88768 A19 1.93117 -0.00000 0.00005 -0.00003 0.00002 1.93119 A20 1.91559 -0.00000 -0.00019 0.00014 -0.00004 1.91555 A21 1.93786 0.00000 0.00003 -0.00004 -0.00001 1.93785 A22 1.88627 -0.00000 0.00002 -0.00002 -0.00001 1.88626 A23 1.89824 0.00000 0.00005 -0.00000 0.00004 1.89829 A24 1.89354 -0.00000 0.00004 -0.00005 -0.00000 1.89353 A25 2.21218 -0.00003 0.00008 -0.00003 0.00005 2.21222 A26 2.05815 0.00002 -0.00022 0.00009 -0.00013 2.05802 A27 2.00738 0.00001 -0.00015 0.00006 -0.00009 2.00729 A28 2.04081 -0.00000 0.00047 -0.00039 0.00007 2.04088 A29 2.18247 -0.00003 0.00002 -0.00002 -0.00000 2.18247 A30 2.05984 0.00003 -0.00047 0.00040 -0.00007 2.05977 A31 1.98458 0.00004 0.00006 0.00005 0.00010 1.98468 A32 2.02548 -0.00006 0.00077 -0.00060 0.00016 2.02564 A33 1.77900 -0.00002 -0.00028 0.00015 -0.00013 1.77887 A34 1.97433 0.00002 -0.00020 0.00014 -0.00007 1.97427 A35 1.84928 -0.00000 -0.00040 0.00038 -0.00002 1.84926 A36 1.82117 0.00001 -0.00010 0.00000 -0.00010 1.82106 A37 2.13731 -0.00001 0.00007 -0.00019 -0.00013 2.13718 A38 2.07518 0.00002 -0.00008 0.00015 0.00007 2.07525 A39 2.06793 -0.00001 0.00003 0.00001 0.00004 2.06798 A40 2.10700 0.00001 -0.00001 0.00001 -0.00000 2.10700 A41 2.10105 0.00000 0.00004 -0.00001 0.00003 2.10108 A42 2.07513 -0.00001 -0.00003 0.00000 -0.00003 2.07510 A43 2.10058 -0.00000 0.00003 -0.00005 -0.00002 2.10055 A44 2.08547 -0.00000 -0.00006 0.00004 -0.00001 2.08546 A45 2.09713 0.00000 0.00003 0.00000 0.00003 2.09717 A46 2.08309 0.00000 -0.00002 0.00002 0.00000 2.08309 A47 2.10038 0.00001 -0.00001 0.00004 0.00002 2.10041 A48 2.09971 -0.00001 0.00003 -0.00006 -0.00003 2.09968 A49 2.09746 0.00001 -0.00001 0.00003 0.00002 2.09748 A50 2.09737 -0.00001 0.00001 -0.00005 -0.00005 2.09732 A51 2.08834 0.00000 0.00000 0.00002 0.00002 2.08837 A52 2.11019 -0.00000 -0.00002 -0.00003 -0.00005 2.11014 A53 2.09251 0.00001 -0.00000 0.00000 0.00000 2.09251 A54 2.08049 -0.00001 0.00002 0.00003 0.00005 2.08054 A55 2.05153 -0.00001 -0.00013 0.00019 0.00005 2.05158 A56 2.10249 0.00005 0.00013 0.00004 0.00017 2.10266 A57 2.12917 -0.00004 0.00001 -0.00023 -0.00022 2.12894 A58 2.02779 -0.00008 0.00061 -0.00053 0.00008 2.02787 A59 1.92016 0.00005 -0.00071 0.00044 -0.00027 1.91989 A60 1.85400 0.00001 0.00024 -0.00014 0.00010 1.85410 A61 1.90459 0.00000 -0.00035 0.00024 -0.00011 1.90448 A62 1.89825 0.00003 0.00026 -0.00005 0.00020 1.89845 A63 1.85030 -0.00001 -0.00007 0.00008 0.00001 1.85031 A64 2.07276 -0.00002 -0.00061 0.00026 -0.00035 2.07241 A65 2.13672 0.00002 0.00067 -0.00029 0.00038 2.13710 A66 2.07249 -0.00000 -0.00004 0.00003 -0.00001 2.07249 A67 2.10819 0.00000 0.00006 -0.00004 0.00001 2.10820 A68 2.08763 0.00000 -0.00003 0.00002 -0.00001 2.08762 A69 2.08736 -0.00000 -0.00003 0.00003 -0.00000 2.08735 A70 2.09589 0.00000 -0.00001 0.00000 -0.00001 2.09588 A71 2.09012 -0.00000 0.00000 0.00000 0.00001 2.09012 A72 2.09714 0.00000 0.00001 -0.00001 0.00000 2.09715 A73 2.08551 0.00000 -0.00004 0.00003 -0.00001 2.08550 A74 2.09896 -0.00000 -0.00001 0.00000 -0.00001 2.09895 A75 2.09870 -0.00000 0.00005 -0.00003 0.00002 2.09872 A76 2.09949 0.00000 0.00006 -0.00003 0.00003 2.09952 A77 2.09541 0.00000 0.00001 0.00003 0.00004 2.09544 A78 2.08829 -0.00000 -0.00007 0.00000 -0.00007 2.08822 A79 2.10478 -0.00000 -0.00003 0.00002 -0.00002 2.10476 A80 2.09500 0.00001 0.00020 -0.00009 0.00011 2.09511 A81 2.08336 -0.00000 -0.00017 0.00008 -0.00009 2.08327 A82 2.08629 -0.00004 -0.00007 -0.00025 -0.00032 2.08597 A83 2.12652 0.00007 0.00013 0.00017 0.00031 2.12683 A84 2.07032 -0.00003 -0.00006 0.00007 0.00001 2.07034 A85 2.07041 0.00009 -0.00038 0.00054 0.00017 2.07058 A86 2.12208 -0.00011 0.00043 -0.00065 -0.00023 2.12185 A87 2.08571 0.00003 -0.00004 0.00011 0.00007 2.08578 A88 2.09857 -0.00002 0.00003 -0.00008 -0.00006 2.09851 A89 2.08772 0.00002 -0.00003 0.00010 0.00007 2.08778 A90 2.09690 0.00000 0.00001 -0.00002 -0.00001 2.09689 A91 2.09598 0.00001 0.00000 0.00002 0.00002 2.09600 A92 2.09035 -0.00000 -0.00001 -0.00000 -0.00001 2.09034 A93 2.09683 -0.00000 0.00001 -0.00002 -0.00001 2.09682 A94 2.09179 0.00000 -0.00004 0.00004 0.00000 2.09179 A95 2.09596 -0.00000 0.00004 -0.00005 -0.00001 2.09596 A96 2.09542 0.00000 -0.00000 0.00001 0.00000 2.09542 A97 2.09711 -0.00002 0.00008 -0.00008 -0.00001 2.09711 A98 2.09737 0.00001 -0.00001 0.00003 0.00002 2.09739 A99 2.08870 0.00001 -0.00007 0.00005 -0.00002 2.08868 A100 2.09687 0.00000 -0.00002 -0.00000 -0.00003 2.09684 A101 2.10035 -0.00002 0.00005 -0.00009 -0.00004 2.10031 A102 2.08572 0.00001 -0.00002 0.00010 0.00008 2.08579 D1 3.10408 0.00000 0.00009 0.00031 0.00041 3.10449 D2 -1.08544 -0.00000 0.00011 0.00031 0.00042 -1.08502 D3 0.99258 0.00001 0.00024 0.00029 0.00053 0.99311 D4 -1.06543 -0.00001 0.00004 0.00035 0.00039 -1.06504 D5 1.02823 -0.00001 0.00006 0.00035 0.00041 1.02864 D6 3.10626 0.00001 0.00018 0.00033 0.00051 3.10677 D7 1.07040 0.00000 0.00016 0.00034 0.00050 1.07090 D8 -3.11913 0.00000 0.00018 0.00034 0.00052 -3.11861 D9 -1.04110 0.00002 0.00030 0.00032 0.00062 -1.04048 D10 -3.13444 0.00001 -0.00087 0.00071 -0.00016 -3.13461 D11 -1.02492 0.00001 -0.00086 0.00069 -0.00016 -1.02509 D12 1.06279 0.00001 -0.00086 0.00069 -0.00017 1.06263 D13 1.02562 0.00001 -0.00084 0.00067 -0.00017 1.02546 D14 3.13514 0.00001 -0.00083 0.00065 -0.00017 3.13497 D15 -1.06032 0.00001 -0.00082 0.00065 -0.00017 -1.06050 D16 -1.05361 -0.00002 -0.00086 0.00063 -0.00023 -1.05384 D17 1.05591 -0.00001 -0.00085 0.00061 -0.00024 1.05567 D18 -3.13956 -0.00001 -0.00085 0.00061 -0.00024 -3.13980 D19 -3.11377 -0.00001 0.00013 -0.00006 0.00007 -3.11370 D20 -1.03360 -0.00001 0.00007 -0.00002 0.00005 -1.03355 D21 1.05980 -0.00001 0.00002 -0.00001 0.00001 1.05981 D22 -1.00052 0.00000 0.00008 -0.00005 0.00003 -1.00049 D23 1.07965 0.00000 0.00001 -0.00001 0.00001 1.07965 D24 -3.11014 0.00000 -0.00004 0.00000 -0.00003 -3.11017 D25 1.03261 0.00001 0.00002 -0.00000 0.00002 1.03263 D26 3.11278 0.00001 -0.00004 0.00004 -0.00000 3.11278 D27 -1.07700 0.00001 -0.00009 0.00005 -0.00004 -1.07705 D28 -1.07459 0.00002 -0.00113 0.00059 -0.00054 -1.07513 D29 2.18549 0.00000 0.00186 -0.00066 0.00120 2.18670 D30 3.13637 0.00001 -0.00108 0.00064 -0.00044 3.13593 D31 0.11327 -0.00001 0.00191 -0.00061 0.00130 0.11457 D32 1.06417 0.00002 -0.00104 0.00059 -0.00046 1.06372 D33 -1.95893 -0.00000 0.00195 -0.00066 0.00129 -1.95764 D34 -3.09792 -0.00002 0.00118 -0.00041 0.00077 -3.09715 D35 0.03102 -0.00001 0.00240 -0.00138 0.00103 0.03205 D36 -0.07185 -0.00000 -0.00174 0.00081 -0.00093 -0.07278 D37 3.05709 0.00001 -0.00052 -0.00016 -0.00067 3.05642 D38 1.41578 0.00002 0.00120 -0.00046 0.00074 1.41652 D39 -0.91932 0.00000 0.00063 -0.00007 0.00055 -0.91877 D40 -2.88549 0.00003 0.00060 0.00009 0.00069 -2.88480 D41 -1.71408 0.00002 0.00006 0.00044 0.00050 -1.71358 D42 2.23401 -0.00001 -0.00051 0.00082 0.00031 2.23432 D43 0.26784 0.00002 -0.00054 0.00099 0.00045 0.26829 D44 0.03288 0.00001 0.00149 0.00052 0.00202 0.03489 D45 3.09342 0.00000 0.00172 0.00007 0.00179 3.09521 D46 2.39182 -0.00001 0.00250 -0.00020 0.00230 2.39412 D47 -0.83083 -0.00001 0.00273 -0.00065 0.00208 -0.82875 D48 -1.90657 0.00001 0.00204 0.00010 0.00214 -1.90444 D49 1.15397 0.00000 0.00227 -0.00036 0.00191 1.15588 D50 -1.74943 0.00004 -0.00064 -0.00062 -0.00126 -1.75069 D51 1.39448 0.00005 -0.00187 0.00060 -0.00126 1.39322 D52 2.19405 0.00001 -0.00132 -0.00020 -0.00152 2.19253 D53 -0.94522 0.00002 -0.00255 0.00103 -0.00152 -0.94675 D54 0.19232 0.00000 -0.00069 -0.00072 -0.00141 0.19092 D55 -2.94695 0.00001 -0.00192 0.00051 -0.00141 -2.94836 D56 3.07443 0.00000 0.00035 -0.00034 0.00002 3.07445 D57 -0.07116 -0.00001 0.00077 -0.00069 0.00008 -0.07108 D58 0.01357 0.00001 0.00013 0.00011 0.00024 0.01381 D59 -3.13202 0.00000 0.00054 -0.00024 0.00031 -3.13172 D60 -3.08204 0.00000 -0.00037 0.00043 0.00006 -3.08199 D61 0.05843 -0.00000 -0.00022 0.00030 0.00008 0.05851 D62 -0.01825 -0.00001 -0.00015 -0.00002 -0.00017 -0.01842 D63 3.12222 -0.00001 0.00000 -0.00015 -0.00015 3.12207 D64 -0.00095 -0.00000 0.00004 -0.00017 -0.00013 -0.00108 D65 3.13682 -0.00000 0.00003 -0.00009 -0.00007 3.13675 D66 -3.13860 0.00000 -0.00037 0.00018 -0.00019 -3.13880 D67 -0.00083 0.00000 -0.00038 0.00026 -0.00013 -0.00096 D68 -0.00729 -0.00000 -0.00018 0.00013 -0.00005 -0.00734 D69 3.13762 0.00000 -0.00028 0.00022 -0.00006 3.13756 D70 3.13815 -0.00000 -0.00017 0.00005 -0.00012 3.13803 D71 -0.00012 0.00000 -0.00027 0.00015 -0.00013 -0.00025 D72 0.00266 0.00000 0.00016 -0.00003 0.00013 0.00279 D73 -3.13247 0.00000 0.00019 -0.00009 0.00010 -3.13237 D74 3.14093 -0.00000 0.00026 -0.00013 0.00013 3.14107 D75 0.00580 -0.00000 0.00029 -0.00018 0.00011 0.00591 D76 0.01030 0.00000 0.00000 -0.00002 -0.00001 0.01028 D77 -3.13018 0.00000 -0.00015 0.00011 -0.00004 -3.13022 D78 -3.13772 0.00000 -0.00002 0.00003 0.00001 -3.13771 D79 0.00498 0.00001 -0.00018 0.00016 -0.00001 0.00497 D80 1.99054 -0.00002 -0.00456 -0.00106 -0.00562 1.98492 D81 -2.11813 -0.00003 -0.00515 -0.00078 -0.00594 -2.12407 D82 -0.12288 -0.00001 -0.00545 -0.00055 -0.00600 -0.12888 D83 -1.15341 -0.00002 -0.00331 -0.00231 -0.00561 -1.15902 D84 1.02111 -0.00004 -0.00390 -0.00203 -0.00593 1.01518 D85 3.01636 -0.00001 -0.00420 -0.00180 -0.00600 3.01036 D86 2.92256 0.00000 0.00154 -0.00007 0.00146 2.92402 D87 -0.20869 0.00003 0.00163 -0.00014 0.00149 -0.20720 D88 -0.21661 0.00001 0.00025 0.00121 0.00146 -0.21515 D89 2.93532 0.00003 0.00034 0.00114 0.00149 2.93681 D90 2.58894 0.00002 0.00245 0.00057 0.00302 2.59195 D91 -0.60627 0.00003 0.00283 0.00063 0.00346 -0.60281 D92 0.40647 0.00001 0.00323 0.00019 0.00341 0.40988 D93 -2.78874 0.00002 0.00360 0.00025 0.00386 -2.78489 D94 -1.60459 -0.00000 0.00336 -0.00001 0.00335 -1.60124 D95 1.48338 0.00001 0.00374 0.00005 0.00380 1.48718 D96 3.08426 0.00001 0.00025 0.00027 0.00051 3.08477 D97 -0.06250 0.00001 0.00049 -0.00004 0.00045 -0.06205 D98 -0.00571 -0.00000 -0.00014 0.00022 0.00007 -0.00564 D99 3.13071 -0.00000 0.00010 -0.00009 0.00002 3.13072 D100 -3.08697 -0.00001 -0.00031 -0.00016 -0.00047 -3.08744 D101 0.06435 -0.00001 -0.00039 -0.00021 -0.00060 0.06375 D102 0.00102 -0.00000 0.00006 -0.00009 -0.00004 0.00098 D103 -3.13085 -0.00000 -0.00003 -0.00014 -0.00017 -3.13102 D104 0.00564 0.00000 0.00012 -0.00011 0.00000 0.00564 D105 3.13801 0.00000 0.00009 -0.00012 -0.00002 3.13799 D106 -3.13079 0.00000 -0.00013 0.00019 0.00006 -3.13073 D107 0.00159 0.00000 -0.00015 0.00019 0.00003 0.00162 D108 -0.00078 -0.00000 0.00000 -0.00011 -0.00011 -0.00089 D109 3.13512 0.00000 -0.00021 0.00023 0.00003 3.13515 D110 -3.13311 -0.00000 0.00002 -0.00011 -0.00009 -3.13320 D111 0.00279 0.00000 -0.00018 0.00024 0.00005 0.00284 D112 -0.00389 0.00000 -0.00009 0.00024 0.00015 -0.00374 D113 3.13866 -0.00000 -0.00006 0.00016 0.00010 3.13877 D114 -3.13979 -0.00000 0.00012 -0.00011 0.00001 -3.13978 D115 0.00276 -0.00001 0.00015 -0.00019 -0.00004 0.00273 D116 0.00377 0.00000 0.00006 -0.00013 -0.00007 0.00370 D117 3.13570 0.00000 0.00014 -0.00008 0.00006 3.13576 D118 -3.13877 0.00000 0.00003 -0.00006 -0.00003 -3.13880 D119 -0.00684 0.00000 0.00011 -0.00001 0.00010 -0.00674 D120 2.14444 -0.00002 -0.00205 -0.00132 -0.00337 2.14108 D121 -1.10483 -0.00002 -0.00195 -0.00130 -0.00324 -1.10807 D122 -1.00716 -0.00005 -0.00214 -0.00125 -0.00339 -1.01055 D123 2.02675 -0.00004 -0.00204 -0.00123 -0.00327 2.02348 D124 3.06161 -0.00001 -0.00002 0.00002 0.00000 3.06161 D125 -0.08401 -0.00000 0.00017 -0.00015 0.00001 -0.08400 D126 0.02540 0.00000 -0.00015 0.00005 -0.00010 0.02530 D127 -3.12022 0.00000 0.00004 -0.00012 -0.00009 -3.12031 D128 -3.04059 -0.00001 -0.00001 -0.00013 -0.00015 -3.04074 D129 0.07713 -0.00001 0.00014 -0.00013 0.00001 0.07713 D130 -0.00760 -0.00000 0.00007 -0.00009 -0.00002 -0.00762 D131 3.11011 -0.00000 0.00022 -0.00008 0.00014 3.11025 D132 -0.02293 0.00000 0.00012 0.00000 0.00012 -0.02282 D133 3.12598 -0.00000 0.00017 -0.00008 0.00009 3.12607 D134 3.12271 -0.00000 -0.00007 0.00018 0.00011 3.12281 D135 -0.01156 -0.00000 -0.00002 0.00010 0.00008 -0.01149 D136 0.00253 -0.00000 0.00001 -0.00002 -0.00002 0.00251 D137 -3.13282 0.00000 -0.00013 0.00009 -0.00004 -3.13286 D138 3.13677 -0.00000 -0.00005 0.00006 0.00001 3.13678 D139 0.00142 0.00000 -0.00019 0.00018 -0.00001 0.00141 D140 0.01526 0.00000 -0.00009 -0.00001 -0.00010 0.01516 D141 -3.12451 0.00000 -0.00017 0.00009 -0.00008 -3.12460 D142 -3.13257 -0.00000 0.00005 -0.00013 -0.00008 -3.13265 D143 0.01084 -0.00000 -0.00003 -0.00003 -0.00006 0.01077 D144 -0.01268 -0.00000 0.00005 0.00007 0.00012 -0.01257 D145 -3.13060 0.00000 -0.00010 0.00006 -0.00004 -3.13064 D146 3.12710 -0.00000 0.00014 -0.00003 0.00010 3.12720 D147 0.00918 0.00000 -0.00002 -0.00004 -0.00005 0.00913 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.020493 0.001800 NO RMS Displacement 0.004700 0.001200 NO Predicted change in Energy=-6.896747D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313254 2.734804 1.136651 2 6 0 -1.623137 3.959097 0.517108 3 1 0 -1.806665 4.012667 -0.555038 4 1 0 -2.007234 4.870258 0.980796 5 1 0 -0.545164 3.921370 0.687681 6 6 0 -1.989550 2.662988 2.634219 7 1 0 -2.464187 1.794625 3.097779 8 1 0 -0.911604 2.598922 2.800219 9 1 0 -2.358211 3.558317 3.136588 10 6 0 -3.835367 2.814341 0.938879 11 1 0 -4.329464 1.958255 1.403774 12 1 0 -4.221290 3.723081 1.405938 13 1 0 -4.091521 2.834399 -0.119765 14 7 0 -1.780317 1.482681 0.540190 15 6 0 -1.844851 1.116807 -0.748722 16 6 0 -1.263072 -0.277232 -1.114845 17 6 0 -2.219202 -1.438207 -0.827830 18 6 0 -3.504793 -1.241857 -0.326229 19 6 0 -4.373283 -2.317538 -0.153048 20 6 0 -3.969027 -3.606333 -0.480422 21 6 0 -2.689862 -3.811419 -0.991831 22 6 0 -1.827536 -2.736072 -1.168636 23 1 0 -0.839837 -2.912159 -1.577564 24 1 0 -2.364012 -4.809570 -1.259513 25 1 0 -4.643106 -4.443085 -0.342211 26 1 0 -5.366703 -2.142618 0.242642 27 1 0 -3.843067 -0.248887 -0.061230 28 7 0 0.129663 -0.542779 -0.664939 29 6 0 1.210925 -0.399242 -1.664836 30 6 0 2.198552 0.728112 -1.426193 31 6 0 3.519931 0.563024 -1.845589 32 6 0 4.444534 1.593837 -1.709339 33 6 0 4.059836 2.805922 -1.143413 34 6 0 2.745755 2.976865 -0.717529 35 6 0 1.821682 1.945768 -0.860176 36 1 0 0.805069 2.093126 -0.518814 37 1 0 2.436923 3.915764 -0.273251 38 1 0 4.778894 3.608386 -1.030488 39 1 0 5.466664 1.446303 -2.037456 40 1 0 3.830781 -0.381654 -2.278382 41 1 0 1.756214 -1.336666 -1.760835 42 1 0 0.719309 -0.237716 -2.624152 43 6 0 0.381795 -0.906224 0.622387 44 6 0 1.738135 -1.439476 0.989108 45 6 0 2.465466 -0.788682 1.987889 46 6 0 3.680076 -1.307599 2.419919 47 6 0 4.164746 -2.495120 1.877142 48 6 0 3.431392 -3.159613 0.898789 49 6 0 2.225258 -2.630950 0.449616 50 1 0 1.657978 -3.162133 -0.304924 51 1 0 3.795771 -4.091748 0.484380 52 1 0 5.107673 -2.903851 2.219757 53 1 0 4.244936 -0.788830 3.184915 54 1 0 2.079452 0.125405 2.421782 55 8 0 -0.479743 -0.821142 1.505252 56 1 0 -1.188410 -0.212094 -2.198806 57 8 0 -2.338341 1.793747 -1.652723 58 1 0 -1.410818 0.773990 1.170780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1896183 0.1352489 0.1011485 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.1969253119 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.47D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000300 -0.000097 0.000195 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46547163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2245 2198. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 7.73D-15 for 3708 3680. Error on total polarization charges = 0.02358 SCF Done: E(RB3LYP) = -1267.99646790 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001467 0.000024818 -0.000004178 2 6 0.000001872 -0.000024900 -0.000010622 3 1 0.000020457 0.000002248 -0.000000363 4 1 0.000006648 0.000002919 0.000001458 5 1 0.000013284 -0.000002456 -0.000002605 6 6 -0.000008138 0.000000741 -0.000006559 7 1 0.000000788 -0.000000309 0.000003274 8 1 -0.000002511 0.000001364 0.000006437 9 1 -0.000000712 0.000004273 -0.000000470 10 6 0.000012493 -0.000010172 0.000018059 11 1 0.000001193 -0.000002221 -0.000001926 12 1 -0.000001629 0.000008740 -0.000000728 13 1 -0.000010222 0.000003825 -0.000003915 14 7 0.000046681 0.000035179 -0.000041941 15 6 -0.000010306 -0.000038052 0.000059185 16 6 0.000041932 0.000018839 -0.000111642 17 6 -0.000021481 -0.000036590 0.000072248 18 6 0.000015015 0.000043374 -0.000009572 19 6 -0.000006111 0.000011472 -0.000002510 20 6 -0.000012430 -0.000005468 -0.000001719 21 6 0.000005853 -0.000001377 -0.000008822 22 6 -0.000017252 0.000013278 -0.000002968 23 1 0.000005717 -0.000007982 -0.000002738 24 1 -0.000009195 -0.000004766 -0.000007190 25 1 0.000003750 -0.000007219 -0.000003547 26 1 -0.000004260 0.000000270 -0.000000520 27 1 -0.000013517 -0.000006275 -0.000008067 28 7 -0.000040302 0.000081460 0.000121568 29 6 0.000040027 -0.000040856 -0.000058985 30 6 0.000017073 0.000018322 -0.000010469 31 6 0.000003885 -0.000002436 0.000011617 32 6 0.000004338 -0.000013239 -0.000008544 33 6 -0.000005567 0.000006786 0.000005114 34 6 -0.000004761 0.000000943 0.000014411 35 6 -0.000016639 -0.000000393 -0.000012473 36 1 -0.000004917 -0.000002626 0.000003182 37 1 -0.000004951 0.000000136 0.000003862 38 1 0.000009550 0.000003448 0.000005729 39 1 0.000000987 -0.000002000 0.000000624 40 1 0.000005934 -0.000003585 -0.000001139 41 1 -0.000022398 0.000002557 0.000039374 42 1 0.000002950 -0.000028942 -0.000011831 43 6 0.000046773 -0.000035919 -0.000041200 44 6 -0.000146650 0.000022469 0.000087781 45 6 0.000076423 0.000012607 -0.000013597 46 6 -0.000012648 -0.000019550 -0.000000511 47 6 -0.000003914 0.000005972 0.000013074 48 6 0.000012686 -0.000016512 -0.000012185 49 6 0.000011175 -0.000003014 -0.000033000 50 1 -0.000005200 0.000007415 -0.000012776 51 1 -0.000003914 -0.000000850 0.000000296 52 1 -0.000007226 0.000000043 0.000004481 53 1 0.000000203 0.000001864 0.000003972 54 1 -0.000009731 0.000005585 0.000007734 55 8 0.000021889 -0.000049596 -0.000045823 56 1 -0.000009341 0.000013037 0.000014961 57 8 0.000021361 0.000052496 -0.000005345 58 1 -0.000036482 -0.000039172 0.000002032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146650 RMS 0.000027283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086005 RMS 0.000016986 Search for a local minimum. Step number 23 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.89D-07 DEPred=-6.90D-08 R= 1.29D+01 Trust test= 1.29D+01 RLast= 1.96D-02 DXMaxT set to 7.21D-01 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 0 0 Eigenvalues --- 0.00039 0.00161 0.00251 0.00354 0.00358 Eigenvalues --- 0.00405 0.00722 0.00891 0.00903 0.01347 Eigenvalues --- 0.01475 0.01620 0.01675 0.01825 0.02015 Eigenvalues --- 0.02215 0.02244 0.02259 0.02270 0.02273 Eigenvalues --- 0.02282 0.02289 0.02290 0.02293 0.02294 Eigenvalues --- 0.02297 0.02300 0.02301 0.02301 0.02304 Eigenvalues --- 0.02305 0.02306 0.02307 0.02309 0.02310 Eigenvalues --- 0.02315 0.02318 0.02344 0.02382 0.02987 Eigenvalues --- 0.03764 0.04512 0.04674 0.05149 0.05444 Eigenvalues --- 0.05522 0.05532 0.05586 0.05655 0.05688 Eigenvalues --- 0.05718 0.05749 0.06175 0.06554 0.06647 Eigenvalues --- 0.07041 0.07761 0.10693 0.14185 0.15305 Eigenvalues --- 0.15541 0.15691 0.15936 0.15956 0.15988 Eigenvalues --- 0.15994 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16005 Eigenvalues --- 0.16007 0.16015 0.16029 0.16055 0.16073 Eigenvalues --- 0.16118 0.20980 0.21557 0.21959 0.21992 Eigenvalues --- 0.21998 0.22012 0.22017 0.22124 0.22518 Eigenvalues --- 0.23012 0.23334 0.23467 0.23552 0.24352 Eigenvalues --- 0.24614 0.24957 0.25437 0.26064 0.26790 Eigenvalues --- 0.28261 0.29210 0.29386 0.29520 0.30022 Eigenvalues --- 0.31222 0.32653 0.33038 0.33823 0.34191 Eigenvalues --- 0.34405 0.34931 0.35049 0.35062 0.35075 Eigenvalues --- 0.35149 0.35183 0.35203 0.35225 0.35322 Eigenvalues --- 0.35729 0.35882 0.35922 0.35951 0.35964 Eigenvalues --- 0.35969 0.35979 0.35984 0.36001 0.36006 Eigenvalues --- 0.36010 0.36013 0.36027 0.36036 0.36137 Eigenvalues --- 0.36552 0.37019 0.39166 0.40749 0.43416 Eigenvalues --- 0.43557 0.43588 0.43593 0.43731 0.43754 Eigenvalues --- 0.44978 0.47601 0.47653 0.47893 0.47937 Eigenvalues --- 0.48014 0.48232 0.48302 0.48360 0.48533 Eigenvalues --- 0.48577 0.48900 0.50829 0.55173 0.59839 Eigenvalues --- 0.72206 0.91414 0.95456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.84360719D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.95210 -1.10410 0.17176 -0.43055 RFO-DIIS coefs: 0.38709 -0.00458 -0.06753 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02047132 RMS(Int)= 0.00012945 Iteration 2 RMS(Cart)= 0.00030937 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90243 -0.00001 0.00015 -0.00000 0.00015 2.90258 R2 2.89853 0.00002 -0.00009 0.00006 -0.00004 2.89849 R3 2.90445 -0.00001 -0.00008 -0.00000 -0.00008 2.90436 R4 2.80775 -0.00000 0.00005 0.00012 0.00017 2.80792 R5 2.05802 0.00002 -0.00005 0.00004 -0.00002 2.05801 R6 2.06383 0.00000 -0.00001 0.00002 0.00000 2.06383 R7 2.06365 -0.00000 -0.00003 0.00001 -0.00002 2.06363 R8 2.06510 -0.00000 0.00001 0.00001 0.00002 2.06512 R9 2.06459 0.00000 -0.00003 0.00003 -0.00000 2.06459 R10 2.06136 0.00000 -0.00001 0.00002 0.00001 2.06137 R11 2.06417 0.00000 -0.00003 0.00002 -0.00000 2.06417 R12 2.06395 0.00001 -0.00003 0.00005 0.00002 2.06397 R13 2.05863 -0.00001 0.00000 -0.00003 -0.00002 2.05860 R14 2.53486 -0.00002 0.00004 0.00008 0.00012 2.53498 R15 1.92383 0.00005 -0.00017 0.00013 -0.00004 1.92379 R16 2.93721 0.00001 -0.00009 0.00005 -0.00004 2.93717 R17 2.32904 0.00005 -0.00006 0.00003 -0.00002 2.32902 R18 2.89346 -0.00003 0.00030 -0.00009 0.00021 2.89367 R19 2.81096 0.00008 -0.00018 0.00029 0.00011 2.81107 R20 2.05693 -0.00001 0.00003 -0.00002 0.00001 2.05694 R21 2.63405 0.00005 -0.00032 0.00018 -0.00013 2.63392 R22 2.64157 0.00000 0.00014 -0.00005 0.00008 2.64165 R23 2.63300 0.00000 0.00017 0.00002 0.00019 2.63319 R24 2.04461 -0.00001 0.00003 -0.00001 0.00002 2.04464 R25 2.62637 0.00001 -0.00018 0.00007 -0.00012 2.62626 R26 2.04759 0.00000 -0.00001 0.00001 -0.00000 2.04758 R27 2.63199 -0.00000 0.00014 -0.00001 0.00013 2.63212 R28 2.04723 0.00000 -0.00002 0.00002 0.00001 2.04723 R29 2.62613 0.00001 -0.00015 0.00006 -0.00008 2.62605 R30 2.04766 0.00000 -0.00000 0.00002 0.00002 2.04768 R31 2.04735 0.00001 -0.00001 0.00001 -0.00001 2.04734 R32 2.79624 0.00002 -0.00099 -0.00026 -0.00125 2.79498 R33 2.57230 0.00003 -0.00011 0.00021 0.00009 2.57239 R34 2.86796 0.00002 0.00016 0.00029 0.00045 2.86841 R35 2.05739 -0.00001 -0.00008 -0.00009 -0.00018 2.05721 R36 2.05977 -0.00001 0.00012 0.00001 0.00013 2.05990 R37 2.63831 0.00002 0.00042 0.00023 0.00065 2.63896 R38 2.63554 0.00002 -0.00051 -0.00014 -0.00065 2.63489 R39 2.62939 -0.00000 -0.00035 -0.00013 -0.00048 2.62891 R40 2.04959 0.00000 0.00005 0.00007 0.00012 2.04972 R41 2.63033 0.00001 0.00025 0.00019 0.00043 2.63076 R42 2.04770 0.00000 -0.00000 0.00002 0.00002 2.04771 R43 2.63033 0.00000 -0.00036 -0.00013 -0.00050 2.62983 R44 2.04732 0.00000 -0.00002 0.00002 0.00000 2.04732 R45 2.63033 0.00003 0.00036 0.00025 0.00061 2.63094 R46 2.04780 0.00000 -0.00001 0.00002 0.00001 2.04781 R47 2.04557 -0.00000 -0.00006 -0.00002 -0.00008 2.04549 R48 2.83994 0.00003 0.00031 0.00024 0.00054 2.84048 R49 2.33665 -0.00002 -0.00027 -0.00007 -0.00034 2.33631 R50 2.63893 -0.00005 0.00007 -0.00018 -0.00011 2.63882 R51 2.63747 0.00002 -0.00018 0.00014 -0.00004 2.63743 R52 2.62611 0.00003 -0.00005 0.00013 0.00008 2.62619 R53 2.04652 0.00001 0.00000 0.00005 0.00005 2.04657 R54 2.63189 0.00000 0.00004 0.00001 0.00005 2.63195 R55 2.04702 0.00000 -0.00000 0.00001 0.00001 2.04703 R56 2.62973 0.00002 -0.00011 0.00008 -0.00003 2.62970 R57 2.04716 0.00000 -0.00002 0.00002 0.00000 2.04716 R58 2.62937 0.00001 0.00007 0.00004 0.00011 2.62948 R59 2.04700 0.00000 0.00000 0.00001 0.00001 2.04701 R60 2.04693 0.00000 0.00011 0.00005 0.00016 2.04709 A1 1.91382 0.00002 -0.00011 0.00008 -0.00003 1.91379 A2 1.93032 0.00000 -0.00003 0.00005 0.00003 1.93034 A3 1.92693 -0.00003 -0.00005 -0.00017 -0.00022 1.92671 A4 1.91459 -0.00001 0.00007 -0.00001 0.00006 1.91465 A5 1.85125 0.00001 -0.00007 -0.00001 -0.00009 1.85117 A6 1.92535 0.00002 0.00018 0.00006 0.00024 1.92560 A7 1.93971 -0.00000 -0.00013 0.00003 -0.00010 1.93961 A8 1.91319 0.00000 0.00009 -0.00007 0.00002 1.91321 A9 1.93157 0.00000 -0.00008 0.00006 -0.00002 1.93154 A10 1.89407 -0.00000 0.00010 0.00001 0.00011 1.89418 A11 1.89845 -0.00000 -0.00010 -0.00006 -0.00016 1.89829 A12 1.88564 0.00000 0.00013 0.00003 0.00016 1.88580 A13 1.93875 -0.00000 0.00011 -0.00001 0.00010 1.93885 A14 1.93833 0.00000 -0.00006 0.00002 -0.00004 1.93829 A15 1.91760 0.00000 -0.00003 0.00002 -0.00002 1.91759 A16 1.89387 -0.00000 0.00001 -0.00001 -0.00000 1.89387 A17 1.88605 -0.00000 -0.00004 -0.00002 -0.00006 1.88600 A18 1.88768 -0.00000 0.00002 -0.00000 0.00001 1.88770 A19 1.93119 -0.00000 0.00007 0.00000 0.00008 1.93127 A20 1.91555 0.00000 -0.00016 0.00007 -0.00010 1.91545 A21 1.93785 0.00001 -0.00001 0.00009 0.00007 1.93792 A22 1.88626 -0.00000 -0.00003 -0.00004 -0.00007 1.88619 A23 1.89829 -0.00000 0.00016 -0.00006 0.00010 1.89839 A24 1.89353 -0.00000 -0.00003 -0.00006 -0.00009 1.89344 A25 2.21222 -0.00005 0.00004 -0.00008 -0.00005 2.21217 A26 2.05802 0.00002 -0.00048 0.00003 -0.00047 2.05755 A27 2.00729 0.00003 -0.00028 0.00009 -0.00020 2.00709 A28 2.04088 0.00002 0.00037 -0.00016 0.00021 2.04109 A29 2.18247 -0.00004 -0.00006 0.00003 -0.00003 2.18244 A30 2.05977 0.00002 -0.00030 0.00012 -0.00018 2.05958 A31 1.98468 -0.00003 0.00016 -0.00043 -0.00027 1.98440 A32 2.02564 0.00004 0.00090 -0.00010 0.00081 2.02645 A33 1.77887 -0.00002 -0.00033 -0.00005 -0.00038 1.77849 A34 1.97427 -0.00001 -0.00066 0.00017 -0.00048 1.97379 A35 1.84926 0.00003 -0.00006 0.00036 0.00030 1.84956 A36 1.82106 -0.00000 -0.00011 0.00015 0.00004 1.82110 A37 2.13718 -0.00003 -0.00026 -0.00032 -0.00058 2.13660 A38 2.07525 0.00004 0.00010 0.00038 0.00048 2.07573 A39 2.06798 -0.00001 0.00016 -0.00009 0.00007 2.06805 A40 2.10700 0.00000 -0.00000 0.00003 0.00003 2.10702 A41 2.10108 0.00000 0.00008 0.00006 0.00013 2.10121 A42 2.07510 -0.00001 -0.00007 -0.00009 -0.00016 2.07495 A43 2.10055 -0.00000 -0.00007 -0.00000 -0.00008 2.10048 A44 2.08546 0.00000 -0.00003 -0.00002 -0.00004 2.08542 A45 2.09717 0.00000 0.00010 0.00002 0.00012 2.09728 A46 2.08309 0.00000 0.00002 -0.00001 0.00000 2.08309 A47 2.10041 0.00001 0.00002 0.00009 0.00011 2.10052 A48 2.09968 -0.00001 -0.00004 -0.00008 -0.00012 2.09957 A49 2.09748 0.00000 0.00008 0.00000 0.00009 2.09757 A50 2.09732 -0.00001 -0.00012 -0.00004 -0.00015 2.09717 A51 2.08837 0.00000 0.00003 0.00004 0.00007 2.08844 A52 2.11014 0.00000 -0.00019 0.00007 -0.00012 2.11002 A53 2.09251 0.00001 0.00008 -0.00007 0.00002 2.09252 A54 2.08054 -0.00001 0.00011 -0.00001 0.00010 2.08064 A55 2.05158 0.00003 0.00021 0.00024 0.00045 2.05203 A56 2.10266 -0.00001 0.00025 -0.00006 0.00019 2.10284 A57 2.12894 -0.00002 -0.00046 -0.00018 -0.00064 2.12830 A58 2.02787 -0.00002 0.00097 0.00022 0.00119 2.02907 A59 1.91989 0.00004 -0.00076 -0.00015 -0.00091 1.91898 A60 1.85410 -0.00000 0.00048 0.00051 0.00098 1.85508 A61 1.90448 -0.00004 -0.00055 -0.00065 -0.00120 1.90328 A62 1.89845 0.00003 0.00011 0.00019 0.00030 1.89875 A63 1.85031 -0.00000 -0.00031 -0.00010 -0.00042 1.84990 A64 2.07241 -0.00003 -0.00190 -0.00077 -0.00267 2.06974 A65 2.13710 0.00004 0.00193 0.00086 0.00279 2.13989 A66 2.07249 -0.00001 0.00001 -0.00004 -0.00003 2.07246 A67 2.10820 0.00001 0.00003 0.00004 0.00007 2.10827 A68 2.08762 -0.00000 -0.00003 0.00001 -0.00002 2.08759 A69 2.08735 -0.00001 -0.00000 -0.00004 -0.00004 2.08731 A70 2.09588 0.00000 -0.00000 0.00002 0.00002 2.09589 A71 2.09012 -0.00000 0.00002 -0.00000 0.00002 2.09014 A72 2.09715 -0.00000 -0.00002 -0.00001 -0.00004 2.09711 A73 2.08550 -0.00000 -0.00010 -0.00006 -0.00016 2.08534 A74 2.09895 0.00000 -0.00003 0.00001 -0.00001 2.09894 A75 2.09872 0.00000 0.00013 0.00004 0.00017 2.09889 A76 2.09952 0.00000 0.00017 0.00006 0.00024 2.09976 A77 2.09544 -0.00001 0.00006 -0.00002 0.00004 2.09548 A78 2.08822 0.00000 -0.00023 -0.00005 -0.00028 2.08794 A79 2.10476 -0.00000 -0.00011 -0.00002 -0.00013 2.10463 A80 2.09511 0.00000 0.00028 0.00002 0.00030 2.09541 A81 2.08327 -0.00000 -0.00016 -0.00000 -0.00017 2.08310 A82 2.08597 0.00004 -0.00089 0.00025 -0.00064 2.08533 A83 2.12683 -0.00001 0.00062 -0.00011 0.00051 2.12734 A84 2.07034 -0.00003 0.00027 -0.00014 0.00013 2.07046 A85 2.07058 0.00007 0.00036 0.00052 0.00088 2.07146 A86 2.12185 -0.00009 -0.00048 -0.00063 -0.00110 2.12075 A87 2.08578 0.00002 0.00012 0.00011 0.00023 2.08602 A88 2.09851 -0.00001 -0.00011 -0.00010 -0.00021 2.09829 A89 2.08778 0.00001 0.00009 0.00015 0.00024 2.08803 A90 2.09689 -0.00000 0.00002 -0.00005 -0.00003 2.09686 A91 2.09600 0.00001 0.00003 0.00006 0.00009 2.09609 A92 2.09034 -0.00000 -0.00001 -0.00002 -0.00004 2.09031 A93 2.09682 -0.00000 -0.00002 -0.00003 -0.00005 2.09677 A94 2.09179 0.00000 0.00001 0.00004 0.00004 2.09184 A95 2.09596 -0.00000 0.00000 -0.00007 -0.00007 2.09589 A96 2.09542 0.00000 -0.00001 0.00003 0.00003 2.09545 A97 2.09711 -0.00002 0.00001 -0.00010 -0.00009 2.09702 A98 2.09739 0.00001 0.00005 0.00003 0.00009 2.09748 A99 2.08868 0.00001 -0.00006 0.00006 -0.00000 2.08868 A100 2.09684 0.00000 -0.00005 0.00000 -0.00005 2.09679 A101 2.10031 -0.00001 -0.00014 -0.00005 -0.00019 2.10011 A102 2.08579 0.00001 0.00020 0.00005 0.00025 2.08604 D1 3.10449 0.00000 0.00013 0.00030 0.00043 3.10492 D2 -1.08502 0.00000 0.00023 0.00029 0.00052 -1.08450 D3 0.99311 0.00001 0.00040 0.00032 0.00072 0.99383 D4 -1.06504 -0.00000 0.00013 0.00038 0.00051 -1.06453 D5 1.02864 -0.00000 0.00023 0.00037 0.00060 1.02923 D6 3.10677 0.00000 0.00040 0.00039 0.00080 3.10756 D7 1.07090 0.00000 0.00031 0.00037 0.00068 1.07158 D8 -3.11861 -0.00000 0.00041 0.00036 0.00077 -3.11784 D9 -1.04048 0.00001 0.00058 0.00039 0.00097 -1.03951 D10 -3.13461 0.00001 -0.00106 0.00075 -0.00031 -3.13492 D11 -1.02509 0.00001 -0.00102 0.00075 -0.00027 -1.02536 D12 1.06263 0.00001 -0.00106 0.00077 -0.00029 1.06234 D13 1.02546 0.00001 -0.00100 0.00064 -0.00036 1.02509 D14 3.13497 0.00001 -0.00096 0.00064 -0.00033 3.13465 D15 -1.06050 0.00001 -0.00101 0.00066 -0.00034 -1.06084 D16 -1.05384 -0.00001 -0.00122 0.00058 -0.00064 -1.05448 D17 1.05567 -0.00001 -0.00118 0.00058 -0.00060 1.05508 D18 -3.13980 -0.00001 -0.00122 0.00060 -0.00062 -3.14041 D19 -3.11370 -0.00002 0.00026 -0.00024 0.00002 -3.11368 D20 -1.03355 -0.00002 0.00017 -0.00025 -0.00008 -1.03363 D21 1.05981 -0.00002 0.00001 -0.00022 -0.00021 1.05960 D22 -1.00049 0.00000 0.00015 -0.00011 0.00004 -1.00046 D23 1.07965 0.00000 0.00006 -0.00012 -0.00006 1.07959 D24 -3.11017 0.00000 -0.00010 -0.00010 -0.00019 -3.11036 D25 1.03263 0.00001 0.00021 -0.00010 0.00011 1.03274 D26 3.11278 0.00001 0.00012 -0.00011 0.00002 3.11279 D27 -1.07705 0.00001 -0.00003 -0.00008 -0.00012 -1.07716 D28 -1.07513 0.00003 -0.00229 0.00156 -0.00073 -1.07586 D29 2.18670 0.00001 0.00559 0.00108 0.00667 2.19336 D30 3.13593 0.00002 -0.00209 0.00156 -0.00053 3.13540 D31 0.11457 -0.00001 0.00579 0.00108 0.00687 0.12144 D32 1.06372 0.00002 -0.00223 0.00155 -0.00069 1.06303 D33 -1.95764 -0.00000 0.00564 0.00107 0.00672 -1.95092 D34 -3.09715 -0.00000 0.00452 -0.00032 0.00420 -3.09295 D35 0.03205 -0.00001 0.00510 -0.00115 0.00395 0.03600 D36 -0.07278 0.00002 -0.00317 0.00014 -0.00303 -0.07582 D37 3.05642 0.00001 -0.00259 -0.00069 -0.00328 3.05313 D38 1.41652 -0.00000 0.00249 -0.00115 0.00133 1.41786 D39 -0.91877 0.00000 0.00236 -0.00084 0.00151 -0.91725 D40 -2.88480 0.00000 0.00230 -0.00094 0.00135 -2.88345 D41 -1.71358 0.00001 0.00195 -0.00038 0.00157 -1.71201 D42 2.23432 0.00001 0.00182 -0.00007 0.00175 2.23606 D43 0.26829 0.00002 0.00176 -0.00017 0.00158 0.26987 D44 0.03489 -0.00001 0.00452 0.00257 0.00709 0.04199 D45 3.09521 -0.00001 0.00442 0.00222 0.00664 3.10185 D46 2.39412 0.00000 0.00537 0.00215 0.00752 2.40164 D47 -0.82875 0.00000 0.00527 0.00180 0.00707 -0.82168 D48 -1.90444 0.00001 0.00487 0.00263 0.00750 -1.89694 D49 1.15588 0.00001 0.00477 0.00228 0.00705 1.16292 D50 -1.75069 0.00001 -0.00203 -0.00190 -0.00393 -1.75462 D51 1.39322 0.00003 -0.00270 0.00001 -0.00270 1.39052 D52 2.19253 0.00003 -0.00253 -0.00131 -0.00384 2.18869 D53 -0.94675 0.00005 -0.00320 0.00059 -0.00261 -0.94936 D54 0.19092 -0.00000 -0.00208 -0.00191 -0.00399 0.18693 D55 -2.94836 0.00002 -0.00275 -0.00001 -0.00275 -2.95112 D56 3.07445 0.00000 0.00033 -0.00032 0.00001 3.07446 D57 -0.07108 -0.00001 0.00070 -0.00063 0.00007 -0.07101 D58 0.01381 0.00000 0.00044 0.00001 0.00044 0.01426 D59 -3.13172 -0.00001 0.00081 -0.00030 0.00051 -3.13121 D60 -3.08199 0.00000 -0.00017 0.00042 0.00024 -3.08174 D61 0.05851 -0.00000 -0.00013 0.00042 0.00028 0.05879 D62 -0.01842 -0.00000 -0.00029 0.00006 -0.00022 -0.01865 D63 3.12207 -0.00000 -0.00025 0.00006 -0.00019 3.12189 D64 -0.00108 -0.00000 -0.00020 -0.00011 -0.00031 -0.00139 D65 3.13675 -0.00000 -0.00010 -0.00013 -0.00023 3.13652 D66 -3.13880 0.00001 -0.00056 0.00019 -0.00037 -3.13917 D67 -0.00096 0.00001 -0.00046 0.00017 -0.00029 -0.00125 D68 -0.00734 0.00000 -0.00020 0.00014 -0.00006 -0.00740 D69 3.13756 0.00000 -0.00034 0.00020 -0.00014 3.13742 D70 3.13803 0.00000 -0.00029 0.00016 -0.00014 3.13789 D71 -0.00025 0.00000 -0.00043 0.00022 -0.00022 -0.00047 D72 0.00279 0.00000 0.00034 -0.00007 0.00028 0.00306 D73 -3.13237 -0.00000 0.00032 -0.00022 0.00011 -3.13226 D74 3.14107 -0.00000 0.00048 -0.00013 0.00036 3.14142 D75 0.00591 -0.00000 0.00046 -0.00028 0.00018 0.00610 D76 0.01028 -0.00000 -0.00010 -0.00003 -0.00014 0.01015 D77 -3.13022 0.00000 -0.00014 -0.00003 -0.00017 -3.13039 D78 -3.13771 0.00000 -0.00008 0.00012 0.00003 -3.13768 D79 0.00497 0.00000 -0.00012 0.00012 -0.00000 0.00496 D80 1.98492 0.00003 -0.01294 -0.00458 -0.01753 1.96740 D81 -2.12407 -0.00000 -0.01358 -0.00542 -0.01900 -2.14307 D82 -0.12888 0.00001 -0.01405 -0.00535 -0.01941 -0.14829 D83 -1.15902 0.00001 -0.01226 -0.00652 -0.01878 -1.17780 D84 1.01518 -0.00003 -0.01290 -0.00736 -0.02025 0.99492 D85 3.01036 -0.00001 -0.01337 -0.00728 -0.02066 2.98970 D86 2.92402 -0.00000 0.00222 0.00020 0.00242 2.92644 D87 -0.20720 0.00001 0.00254 0.00066 0.00320 -0.20400 D88 -0.21515 0.00002 0.00152 0.00219 0.00371 -0.21145 D89 2.93681 0.00004 0.00183 0.00265 0.00449 2.94130 D90 2.59195 0.00001 0.02345 0.01298 0.03643 2.62838 D91 -0.60281 0.00002 0.02450 0.01414 0.03864 -0.56417 D92 0.40988 0.00001 0.02420 0.01356 0.03775 0.44763 D93 -2.78489 0.00002 0.02525 0.01472 0.03997 -2.74492 D94 -1.60124 0.00002 0.02480 0.01393 0.03873 -1.56251 D95 1.48718 0.00003 0.02586 0.01509 0.04095 1.52812 D96 3.08477 0.00001 0.00089 0.00084 0.00173 3.08650 D97 -0.06205 0.00001 0.00078 0.00102 0.00179 -0.06026 D98 -0.00564 -0.00000 -0.00018 -0.00030 -0.00049 -0.00613 D99 3.13072 -0.00000 -0.00030 -0.00013 -0.00042 3.13030 D100 -3.08744 -0.00001 -0.00071 -0.00076 -0.00148 -3.08892 D101 0.06375 -0.00000 -0.00038 -0.00069 -0.00107 0.06268 D102 0.00098 0.00000 0.00028 0.00038 0.00066 0.00164 D103 -3.13102 0.00001 0.00061 0.00045 0.00107 -3.12995 D104 0.00564 0.00000 0.00004 0.00002 0.00005 0.00569 D105 3.13799 0.00000 -0.00003 0.00010 0.00007 3.13806 D106 -3.13073 0.00000 0.00015 -0.00016 -0.00001 -3.13074 D107 0.00162 0.00000 0.00009 -0.00008 0.00001 0.00163 D108 -0.00089 0.00000 0.00001 0.00021 0.00022 -0.00067 D109 3.13515 0.00000 -0.00005 0.00016 0.00011 3.13526 D110 -3.13320 0.00000 0.00008 0.00012 0.00020 -3.13300 D111 0.00284 0.00000 0.00002 0.00007 0.00009 0.00293 D112 -0.00374 -0.00000 0.00008 -0.00013 -0.00005 -0.00379 D113 3.13877 -0.00001 -0.00020 -0.00032 -0.00052 3.13825 D114 -3.13978 -0.00000 0.00015 -0.00009 0.00006 -3.13972 D115 0.00273 -0.00001 -0.00013 -0.00027 -0.00041 0.00232 D116 0.00370 0.00000 -0.00024 -0.00016 -0.00040 0.00330 D117 3.13576 -0.00000 -0.00056 -0.00023 -0.00080 3.13496 D118 -3.13880 0.00000 0.00004 0.00003 0.00007 -3.13873 D119 -0.00674 -0.00000 -0.00028 -0.00005 -0.00033 -0.00707 D120 2.14108 -0.00003 -0.00633 -0.00672 -0.01305 2.12802 D121 -1.10807 -0.00003 -0.00623 -0.00666 -0.01289 -1.12097 D122 -1.01055 -0.00004 -0.00664 -0.00717 -0.01380 -1.02436 D123 2.02348 -0.00004 -0.00654 -0.00711 -0.01365 2.00984 D124 3.06161 -0.00000 -0.00016 -0.00010 -0.00026 3.06135 D125 -0.08400 -0.00000 -0.00013 -0.00002 -0.00015 -0.08414 D126 0.02530 0.00000 -0.00022 -0.00012 -0.00033 0.02497 D127 -3.12031 0.00000 -0.00018 -0.00003 -0.00022 -3.12052 D128 -3.04074 -0.00000 -0.00014 -0.00007 -0.00021 -3.04095 D129 0.07713 -0.00001 0.00017 -0.00025 -0.00008 0.07706 D130 -0.00762 -0.00000 -0.00003 0.00002 -0.00001 -0.00763 D131 3.11025 -0.00001 0.00029 -0.00016 0.00012 3.11037 D132 -0.02282 -0.00000 0.00025 0.00017 0.00041 -0.02240 D133 3.12607 -0.00000 0.00024 0.00004 0.00028 3.12635 D134 3.12281 -0.00000 0.00021 0.00008 0.00030 3.12311 D135 -0.01149 -0.00000 0.00021 -0.00004 0.00016 -0.01132 D136 0.00251 -0.00000 -0.00003 -0.00012 -0.00015 0.00236 D137 -3.13286 0.00000 -0.00008 -0.00007 -0.00015 -3.13301 D138 3.13678 -0.00000 -0.00002 0.00000 -0.00002 3.13677 D139 0.00141 0.00000 -0.00008 0.00006 -0.00002 0.00139 D140 0.01516 0.00000 -0.00021 0.00002 -0.00019 0.01497 D141 -3.12460 0.00000 -0.00021 0.00005 -0.00016 -3.12476 D142 -3.13265 -0.00000 -0.00016 -0.00003 -0.00019 -3.13284 D143 0.01077 0.00000 -0.00016 -0.00000 -0.00016 0.01061 D144 -0.01257 -0.00000 0.00024 0.00003 0.00027 -0.01230 D145 -3.13064 0.00000 -0.00006 0.00021 0.00015 -3.13049 D146 3.12720 -0.00000 0.00024 0.00000 0.00024 3.12744 D147 0.00913 0.00000 -0.00007 0.00018 0.00012 0.00925 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.138304 0.001800 NO RMS Displacement 0.020500 0.001200 NO Predicted change in Energy=-3.458472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308651 2.730904 1.149069 2 6 0 -1.618501 3.958855 0.536642 3 1 0 -1.800406 4.017464 -0.535509 4 1 0 -2.004007 4.867421 1.004242 5 1 0 -0.540753 3.920993 0.708523 6 6 0 -1.987781 2.652362 2.646889 7 1 0 -2.462668 1.781551 3.105600 8 1 0 -0.910102 2.588303 2.814624 9 1 0 -2.358053 3.545097 3.152685 10 6 0 -3.830404 2.809793 0.948624 11 1 0 -4.324611 1.951063 1.408496 12 1 0 -4.218126 3.715923 1.419270 13 1 0 -4.084524 2.834774 -0.110393 14 7 0 -1.772831 1.482228 0.547762 15 6 0 -1.834848 1.122114 -0.742961 16 6 0 -1.255672 -0.271708 -1.113915 17 6 0 -2.216540 -1.431178 -0.836199 18 6 0 -3.506107 -1.231961 -0.346264 19 6 0 -4.378740 -2.305702 -0.181271 20 6 0 -3.974626 -3.595225 -0.505685 21 6 0 -2.691428 -3.803061 -1.005943 22 6 0 -1.824914 -2.729793 -1.174361 23 1 0 -0.834010 -2.907991 -1.574518 24 1 0 -2.365734 -4.801900 -1.271279 25 1 0 -4.651727 -4.430559 -0.373789 26 1 0 -5.375211 -2.128518 0.205636 27 1 0 -3.844599 -0.238306 -0.084072 28 7 0 0.134510 -0.544705 -0.660393 29 6 0 1.219322 -0.404878 -1.655979 30 6 0 2.198994 0.731602 -1.426488 31 6 0 3.511754 0.583870 -1.879244 32 6 0 4.430088 1.621047 -1.751762 33 6 0 4.048323 2.822541 -1.161237 34 6 0 2.743599 2.975829 -0.702031 35 6 0 1.825232 1.938025 -0.835739 36 1 0 0.816165 2.071724 -0.467552 37 1 0 2.437163 3.905950 -0.238052 38 1 0 4.762788 3.630036 -1.055211 39 1 0 5.445367 1.486991 -2.105928 40 1 0 3.820538 -0.352433 -2.331444 41 1 0 1.771841 -1.339370 -1.736994 42 1 0 0.732384 -0.259346 -2.620304 43 6 0 0.381245 -0.912968 0.626662 44 6 0 1.735693 -1.450261 0.995648 45 6 0 2.468890 -0.795861 1.987677 46 6 0 3.681291 -1.318764 2.421237 47 6 0 4.157898 -2.513232 1.886551 48 6 0 3.418683 -3.180906 0.914820 49 6 0 2.214562 -2.648683 0.464274 50 1 0 1.642282 -3.182163 -0.284977 51 1 0 3.776786 -4.118223 0.506666 52 1 0 5.099150 -2.924789 2.230394 53 1 0 4.250800 -0.797531 3.181098 54 1 0 2.089346 0.123929 2.415247 55 8 0 -0.483012 -0.830028 1.506817 56 1 0 -1.176863 -0.200939 -2.197236 57 8 0 -2.324459 1.804132 -1.645235 58 1 0 -1.409366 0.768783 1.176463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1888764 0.1352707 0.1012352 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2950.5416772933 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.20D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001574 0.000042 0.000421 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46641747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2982 2648. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-12 for 3717 3685. Error on total polarization charges = 0.02360 SCF Done: E(RB3LYP) = -1267.99647002 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016715 -0.000011211 0.000108316 2 6 0.000010185 -0.000031674 -0.000051828 3 1 0.000010741 0.000005046 0.000004233 4 1 0.000002679 -0.000001909 -0.000001505 5 1 0.000000538 0.000007696 -0.000000929 6 6 -0.000023823 0.000003513 -0.000000123 7 1 0.000005118 -0.000002118 0.000005039 8 1 -0.000002588 0.000004064 0.000003579 9 1 0.000001403 0.000002672 -0.000003589 10 6 -0.000001126 -0.000007482 0.000016295 11 1 0.000008102 -0.000008707 -0.000002429 12 1 0.000004229 0.000006299 -0.000002568 13 1 0.000006291 0.000000788 -0.000006889 14 7 0.000050913 0.000077915 -0.000182323 15 6 0.000010308 0.000041263 0.000074615 16 6 0.000051746 -0.000054711 -0.000072491 17 6 0.000017141 -0.000067772 0.000110901 18 6 -0.000023389 0.000068391 -0.000100033 19 6 -0.000006089 0.000034787 0.000073854 20 6 -0.000001728 -0.000067168 0.000006993 21 6 0.000001110 0.000014627 -0.000067773 22 6 -0.000023603 0.000061654 0.000025682 23 1 0.000000931 -0.000001724 -0.000001728 24 1 -0.000012090 -0.000003211 0.000005617 25 1 0.000007778 0.000003088 -0.000000636 26 1 -0.000005118 -0.000003296 -0.000002985 27 1 -0.000017881 -0.000003335 0.000000220 28 7 -0.000125665 0.000160289 0.000130592 29 6 0.000051597 -0.000030734 -0.000078571 30 6 0.000026984 -0.000070593 0.000031223 31 6 -0.000012906 0.000034389 -0.000009108 32 6 -0.000009052 0.000003411 0.000003639 33 6 0.000004407 -0.000015277 0.000001934 34 6 -0.000001172 0.000015653 -0.000021884 35 6 -0.000010031 0.000023829 0.000011790 36 1 0.000009306 -0.000009750 0.000004236 37 1 -0.000000900 -0.000004785 0.000009596 38 1 0.000005843 0.000003747 0.000000504 39 1 -0.000001094 -0.000000513 -0.000002276 40 1 0.000007306 -0.000001806 0.000004529 41 1 -0.000027490 -0.000007789 -0.000001811 42 1 0.000002862 -0.000015935 -0.000009019 43 6 0.000147053 -0.000200156 -0.000041370 44 6 -0.000144983 0.000076892 0.000097529 45 6 0.000103432 0.000032498 -0.000031991 46 6 -0.000014458 -0.000074891 -0.000002993 47 6 -0.000041406 0.000036853 0.000036854 48 6 0.000040906 0.000026408 -0.000029732 49 6 0.000018385 -0.000042763 -0.000034970 50 1 -0.000005888 -0.000008107 0.000008700 51 1 -0.000005689 0.000001327 0.000004232 52 1 -0.000004417 0.000001787 0.000004661 53 1 0.000001783 0.000003514 0.000002584 54 1 -0.000012054 -0.000002924 0.000009609 55 8 -0.000020253 0.000047971 -0.000053385 56 1 -0.000003239 -0.000007680 0.000021477 57 8 -0.000022763 0.000008845 -0.000021926 58 1 -0.000044895 -0.000051194 0.000017833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200156 RMS 0.000045103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099914 RMS 0.000020301 Search for a local minimum. Step number 24 out of a maximum of 319 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 DE= -2.13D-06 DEPred=-3.46D-06 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.2123D+00 3.3741D-01 Trust test= 6.15D-01 RLast= 1.12D-01 DXMaxT set to 7.21D-01 ITU= 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 0 0 0 Eigenvalues --- 0.00037 0.00139 0.00256 0.00353 0.00357 Eigenvalues --- 0.00406 0.00668 0.00869 0.00923 0.01395 Eigenvalues --- 0.01489 0.01640 0.01672 0.01853 0.02029 Eigenvalues --- 0.02216 0.02241 0.02261 0.02270 0.02275 Eigenvalues --- 0.02282 0.02288 0.02290 0.02293 0.02294 Eigenvalues --- 0.02298 0.02300 0.02301 0.02301 0.02304 Eigenvalues --- 0.02305 0.02307 0.02308 0.02309 0.02310 Eigenvalues --- 0.02314 0.02319 0.02356 0.02380 0.03069 Eigenvalues --- 0.03724 0.04500 0.04675 0.05151 0.05412 Eigenvalues --- 0.05523 0.05531 0.05573 0.05657 0.05689 Eigenvalues --- 0.05719 0.05746 0.06173 0.06557 0.06694 Eigenvalues --- 0.07048 0.07790 0.10706 0.14213 0.15313 Eigenvalues --- 0.15531 0.15748 0.15932 0.15961 0.15986 Eigenvalues --- 0.15995 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16015 0.16021 0.16028 0.16061 0.16088 Eigenvalues --- 0.16122 0.21167 0.21736 0.21972 0.21992 Eigenvalues --- 0.21998 0.22017 0.22027 0.22133 0.22677 Eigenvalues --- 0.22955 0.23337 0.23462 0.23621 0.24478 Eigenvalues --- 0.24622 0.24987 0.25443 0.26025 0.26976 Eigenvalues --- 0.28263 0.29240 0.29419 0.29560 0.30112 Eigenvalues --- 0.31298 0.32706 0.33036 0.33851 0.34208 Eigenvalues --- 0.34417 0.34941 0.35049 0.35065 0.35075 Eigenvalues --- 0.35150 0.35183 0.35203 0.35227 0.35314 Eigenvalues --- 0.35736 0.35883 0.35921 0.35949 0.35964 Eigenvalues --- 0.35969 0.35979 0.35984 0.36001 0.36006 Eigenvalues --- 0.36010 0.36012 0.36027 0.36037 0.36139 Eigenvalues --- 0.36544 0.37002 0.39441 0.40721 0.43413 Eigenvalues --- 0.43560 0.43588 0.43598 0.43743 0.43758 Eigenvalues --- 0.44971 0.47602 0.47678 0.47912 0.47947 Eigenvalues --- 0.48015 0.48232 0.48317 0.48364 0.48541 Eigenvalues --- 0.48581 0.49460 0.50842 0.55274 0.59847 Eigenvalues --- 0.73592 0.91895 0.95541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.75342145D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49391 -0.79622 -0.37143 0.15135 0.52369 RFO-DIIS coefs: 0.17651 -0.31103 0.13323 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00518105 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90258 -0.00005 0.00003 -0.00015 -0.00012 2.90247 R2 2.89849 0.00002 -0.00000 0.00004 0.00003 2.89853 R3 2.90436 -0.00001 -0.00005 -0.00004 -0.00009 2.90428 R4 2.80792 -0.00002 0.00002 -0.00009 -0.00006 2.80786 R5 2.05801 0.00001 0.00001 -0.00002 -0.00001 2.05800 R6 2.06383 -0.00000 0.00000 -0.00001 -0.00001 2.06382 R7 2.06363 -0.00001 0.00001 -0.00004 -0.00003 2.06360 R8 2.06512 -0.00000 -0.00000 -0.00001 -0.00001 2.06511 R9 2.06459 0.00000 -0.00000 -0.00001 -0.00002 2.06457 R10 2.06137 0.00000 0.00001 -0.00001 -0.00001 2.06136 R11 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06416 R12 2.06397 0.00000 0.00002 -0.00002 0.00000 2.06397 R13 2.05860 0.00000 -0.00003 0.00005 0.00002 2.05862 R14 2.53498 -0.00003 -0.00002 -0.00005 -0.00007 2.53491 R15 1.92379 0.00006 0.00006 0.00001 0.00007 1.92386 R16 2.93717 0.00002 -0.00008 0.00004 -0.00003 2.93713 R17 2.32902 -0.00002 0.00005 -0.00007 -0.00002 2.32900 R18 2.89367 -0.00006 -0.00009 -0.00007 -0.00016 2.89351 R19 2.81107 0.00004 0.00016 -0.00005 0.00011 2.81118 R20 2.05694 0.00000 0.00002 0.00000 0.00002 2.05696 R21 2.63392 0.00008 0.00004 0.00008 0.00012 2.63404 R22 2.64165 -0.00004 -0.00002 -0.00006 -0.00008 2.64157 R23 2.63319 -0.00005 0.00004 -0.00011 -0.00007 2.63311 R24 2.04464 0.00000 -0.00003 0.00001 -0.00001 2.04462 R25 2.62626 0.00004 -0.00001 0.00004 0.00003 2.62629 R26 2.04758 -0.00000 -0.00000 -0.00001 -0.00001 2.04757 R27 2.63212 -0.00004 0.00001 -0.00008 -0.00007 2.63205 R28 2.04723 -0.00000 0.00001 -0.00001 -0.00001 2.04723 R29 2.62605 0.00003 -0.00001 0.00002 0.00002 2.62607 R30 2.04768 -0.00000 0.00001 -0.00002 -0.00001 2.04767 R31 2.04734 0.00000 0.00001 0.00000 0.00001 2.04735 R32 2.79498 0.00002 -0.00012 -0.00006 -0.00018 2.79480 R33 2.57239 -0.00004 -0.00004 -0.00017 -0.00021 2.57218 R34 2.86841 0.00003 0.00009 0.00001 0.00010 2.86851 R35 2.05721 0.00001 -0.00006 0.00005 -0.00001 2.05720 R36 2.05990 -0.00000 0.00001 0.00001 0.00002 2.05992 R37 2.63896 -0.00002 0.00010 -0.00008 0.00002 2.63898 R38 2.63489 0.00002 -0.00003 -0.00000 -0.00003 2.63486 R39 2.62891 0.00000 -0.00005 -0.00002 -0.00007 2.62884 R40 2.04972 0.00000 0.00003 -0.00002 0.00001 2.04972 R41 2.63076 -0.00001 0.00006 -0.00004 0.00001 2.63078 R42 2.04771 -0.00000 0.00000 -0.00001 -0.00001 2.04770 R43 2.62983 0.00000 -0.00005 -0.00001 -0.00006 2.62976 R44 2.04732 0.00000 0.00001 -0.00002 -0.00001 2.04732 R45 2.63094 -0.00001 0.00008 -0.00005 0.00003 2.63097 R46 2.04781 0.00000 0.00001 -0.00002 -0.00001 2.04780 R47 2.04549 -0.00001 -0.00001 -0.00002 -0.00002 2.04547 R48 2.84048 0.00000 0.00024 -0.00006 0.00017 2.84066 R49 2.33631 0.00007 -0.00010 0.00007 -0.00003 2.33628 R50 2.63882 -0.00006 -0.00017 -0.00007 -0.00024 2.63858 R51 2.63743 0.00004 0.00002 0.00005 0.00006 2.63749 R52 2.62619 0.00004 0.00007 0.00005 0.00011 2.62630 R53 2.04657 0.00000 0.00004 -0.00002 0.00002 2.04659 R54 2.63195 -0.00005 0.00000 -0.00011 -0.00011 2.63183 R55 2.04703 -0.00000 -0.00000 -0.00001 -0.00001 2.04702 R56 2.62970 0.00004 0.00002 0.00002 0.00004 2.62974 R57 2.04716 0.00000 0.00001 -0.00001 -0.00000 2.04716 R58 2.62948 -0.00003 0.00004 -0.00007 -0.00004 2.62944 R59 2.04701 -0.00000 0.00000 -0.00001 -0.00001 2.04700 R60 2.04709 -0.00001 0.00006 -0.00003 0.00003 2.04711 A1 1.91379 0.00000 -0.00000 0.00006 0.00005 1.91384 A2 1.93034 0.00000 0.00009 -0.00006 0.00003 1.93037 A3 1.92671 -0.00001 -0.00023 0.00016 -0.00006 1.92665 A4 1.91465 -0.00000 0.00004 0.00004 0.00008 1.91473 A5 1.85117 0.00001 -0.00003 0.00013 0.00010 1.85126 A6 1.92560 -0.00001 0.00013 -0.00031 -0.00019 1.92541 A7 1.93961 0.00001 -0.00003 0.00008 0.00005 1.93965 A8 1.91321 -0.00001 0.00000 -0.00003 -0.00003 1.91318 A9 1.93154 0.00000 -0.00005 -0.00002 -0.00007 1.93147 A10 1.89418 -0.00000 0.00001 -0.00000 0.00001 1.89420 A11 1.89829 -0.00000 -0.00005 0.00005 0.00001 1.89829 A12 1.88580 -0.00000 0.00012 -0.00009 0.00003 1.88584 A13 1.93885 -0.00001 0.00001 -0.00003 -0.00003 1.93882 A14 1.93829 0.00001 -0.00002 0.00005 0.00002 1.93832 A15 1.91759 0.00000 0.00002 -0.00002 0.00000 1.91759 A16 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A17 1.88600 0.00000 -0.00002 -0.00001 -0.00003 1.88597 A18 1.88770 -0.00000 0.00002 0.00001 0.00003 1.88773 A19 1.93127 -0.00001 0.00002 -0.00005 -0.00003 1.93124 A20 1.91545 0.00001 0.00007 0.00002 0.00009 1.91554 A21 1.93792 0.00000 0.00000 -0.00003 -0.00002 1.93790 A22 1.88619 0.00000 -0.00003 0.00006 0.00003 1.88622 A23 1.89839 -0.00000 -0.00000 -0.00004 -0.00004 1.89835 A24 1.89344 -0.00000 -0.00005 0.00003 -0.00002 1.89342 A25 2.21217 -0.00007 -0.00006 -0.00015 -0.00020 2.21197 A26 2.05755 0.00003 -0.00010 0.00017 0.00008 2.05763 A27 2.00709 0.00004 0.00005 0.00019 0.00025 2.00734 A28 2.04109 -0.00000 -0.00009 0.00006 -0.00003 2.04106 A29 2.18244 -0.00002 0.00001 -0.00004 -0.00003 2.18241 A30 2.05958 0.00002 0.00008 -0.00002 0.00006 2.05964 A31 1.98440 -0.00010 -0.00015 -0.00005 -0.00019 1.98421 A32 2.02645 0.00006 -0.00015 0.00013 -0.00002 2.02643 A33 1.77849 0.00001 -0.00003 0.00004 0.00001 1.77850 A34 1.97379 0.00002 0.00008 -0.00011 -0.00003 1.97375 A35 1.84956 0.00004 0.00031 0.00006 0.00038 1.84994 A36 1.82110 -0.00002 0.00000 -0.00007 -0.00007 1.82103 A37 2.13660 -0.00002 -0.00007 0.00014 0.00007 2.13667 A38 2.07573 0.00003 0.00007 -0.00009 -0.00001 2.07572 A39 2.06805 -0.00001 -0.00001 -0.00001 -0.00003 2.06802 A40 2.10702 -0.00001 0.00001 -0.00004 -0.00003 2.10699 A41 2.10121 0.00000 0.00005 0.00001 0.00005 2.10126 A42 2.07495 0.00000 -0.00006 0.00004 -0.00002 2.07492 A43 2.10048 0.00001 -0.00003 0.00005 0.00003 2.10051 A44 2.08542 -0.00000 -0.00000 -0.00001 -0.00001 2.08540 A45 2.09728 -0.00001 0.00003 -0.00005 -0.00001 2.09727 A46 2.08309 0.00000 0.00001 -0.00000 0.00001 2.08310 A47 2.10052 -0.00000 0.00007 -0.00005 0.00002 2.10054 A48 2.09957 0.00000 -0.00008 0.00005 -0.00003 2.09954 A49 2.09757 -0.00001 0.00001 -0.00004 -0.00003 2.09754 A50 2.09717 0.00001 -0.00007 0.00009 0.00002 2.09718 A51 2.08844 -0.00000 0.00006 -0.00004 0.00001 2.08845 A52 2.11002 0.00002 0.00000 0.00005 0.00005 2.11007 A53 2.09252 -0.00001 -0.00005 -0.00001 -0.00005 2.09247 A54 2.08064 -0.00001 0.00004 -0.00004 0.00000 2.08064 A55 2.05203 0.00004 0.00023 0.00005 0.00027 2.05230 A56 2.10284 0.00002 0.00003 0.00002 0.00005 2.10289 A57 2.12830 -0.00006 -0.00026 -0.00007 -0.00034 2.12797 A58 2.02907 -0.00001 -0.00011 0.00000 -0.00011 2.02896 A59 1.91898 -0.00001 -0.00023 -0.00020 -0.00044 1.91855 A60 1.85508 0.00001 0.00025 0.00002 0.00027 1.85535 A61 1.90328 -0.00000 -0.00032 0.00021 -0.00011 1.90316 A62 1.89875 0.00001 0.00036 -0.00004 0.00032 1.89907 A63 1.84990 0.00000 0.00010 0.00001 0.00011 1.85001 A64 2.06974 0.00004 -0.00019 0.00015 -0.00005 2.06969 A65 2.13989 -0.00003 0.00027 -0.00015 0.00012 2.14001 A66 2.07246 -0.00001 -0.00004 0.00001 -0.00004 2.07242 A67 2.10827 0.00001 0.00003 -0.00001 0.00002 2.10829 A68 2.08759 0.00000 -0.00002 0.00004 0.00002 2.08762 A69 2.08731 -0.00001 -0.00001 -0.00003 -0.00005 2.08726 A70 2.09589 0.00000 -0.00000 0.00001 0.00001 2.09590 A71 2.09014 -0.00000 0.00000 -0.00001 -0.00001 2.09014 A72 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A73 2.08534 -0.00000 -0.00001 0.00000 -0.00001 2.08533 A74 2.09894 0.00000 0.00000 0.00000 0.00001 2.09895 A75 2.09889 -0.00000 0.00000 -0.00000 0.00000 2.09889 A76 2.09976 -0.00001 0.00001 -0.00002 -0.00001 2.09975 A77 2.09548 -0.00001 0.00003 -0.00006 -0.00004 2.09545 A78 2.08794 0.00001 -0.00004 0.00008 0.00004 2.08798 A79 2.10463 0.00001 0.00001 0.00001 0.00002 2.10465 A80 2.09541 -0.00001 0.00007 -0.00005 0.00003 2.09544 A81 2.08310 0.00000 -0.00008 0.00004 -0.00005 2.08306 A82 2.08533 0.00004 -0.00009 -0.00003 -0.00012 2.08521 A83 2.12734 -0.00004 0.00017 -0.00010 0.00007 2.12741 A84 2.07046 0.00000 -0.00008 0.00015 0.00007 2.07053 A85 2.07146 0.00003 0.00060 -0.00008 0.00052 2.07198 A86 2.12075 -0.00004 -0.00074 0.00009 -0.00065 2.12010 A87 2.08602 0.00001 0.00017 -0.00002 0.00015 2.08616 A88 2.09829 0.00000 -0.00013 0.00003 -0.00010 2.09819 A89 2.08803 0.00001 0.00019 0.00005 0.00024 2.08826 A90 2.09686 -0.00002 -0.00006 -0.00008 -0.00014 2.09672 A91 2.09609 0.00000 0.00006 -0.00000 0.00005 2.09614 A92 2.09031 -0.00000 -0.00003 -0.00002 -0.00004 2.09027 A93 2.09677 0.00000 -0.00003 0.00002 -0.00001 2.09676 A94 2.09184 -0.00000 0.00003 -0.00003 -0.00000 2.09183 A95 2.09589 -0.00000 -0.00006 0.00002 -0.00004 2.09585 A96 2.09545 0.00000 0.00003 0.00001 0.00004 2.09548 A97 2.09702 0.00000 -0.00007 0.00007 -0.00001 2.09701 A98 2.09748 -0.00000 0.00004 -0.00005 -0.00002 2.09746 A99 2.08868 0.00000 0.00004 -0.00001 0.00002 2.08871 A100 2.09679 -0.00001 -0.00004 -0.00004 -0.00008 2.09671 A101 2.10011 0.00001 -0.00009 0.00010 0.00001 2.10013 A102 2.08604 -0.00000 0.00013 -0.00006 0.00007 2.08612 D1 3.10492 0.00001 0.00106 -0.00026 0.00079 3.10571 D2 -1.08450 0.00000 0.00105 -0.00023 0.00082 -1.08368 D3 0.99383 0.00000 0.00117 -0.00037 0.00080 0.99463 D4 -1.06453 0.00001 0.00116 -0.00022 0.00094 -1.06359 D5 1.02923 0.00001 0.00116 -0.00019 0.00097 1.03020 D6 3.10756 0.00000 0.00128 -0.00033 0.00095 3.10851 D7 1.07158 -0.00001 0.00122 -0.00055 0.00068 1.07226 D8 -3.11784 -0.00001 0.00122 -0.00052 0.00071 -3.11713 D9 -1.03951 -0.00001 0.00134 -0.00066 0.00069 -1.03882 D10 -3.13492 0.00000 0.00062 0.00005 0.00067 -3.13425 D11 -1.02536 0.00000 0.00061 0.00006 0.00068 -1.02469 D12 1.06234 0.00001 0.00063 0.00010 0.00073 1.06306 D13 1.02509 -0.00000 0.00049 0.00007 0.00056 1.02565 D14 3.13465 -0.00000 0.00048 0.00008 0.00056 3.13521 D15 -1.06084 -0.00000 0.00050 0.00011 0.00061 -1.06023 D16 -1.05448 0.00001 0.00033 0.00035 0.00068 -1.05380 D17 1.05508 0.00001 0.00032 0.00036 0.00069 1.05576 D18 -3.14041 0.00001 0.00034 0.00039 0.00074 -3.13967 D19 -3.11368 -0.00001 -0.00001 -0.00017 -0.00018 -3.11385 D20 -1.03363 -0.00001 0.00000 -0.00011 -0.00011 -1.03374 D21 1.05960 -0.00000 -0.00002 -0.00007 -0.00009 1.05951 D22 -1.00046 -0.00001 0.00007 -0.00011 -0.00004 -1.00050 D23 1.07959 -0.00000 0.00008 -0.00006 0.00003 1.07962 D24 -3.11036 0.00000 0.00006 -0.00002 0.00004 -3.11032 D25 1.03274 0.00000 0.00013 -0.00012 0.00001 1.03276 D26 3.11279 0.00001 0.00014 -0.00006 0.00008 3.11287 D27 -1.07716 0.00001 0.00012 -0.00002 0.00010 -1.07706 D28 -1.07586 0.00003 0.00113 0.00078 0.00191 -1.07396 D29 2.19336 -0.00001 0.00196 -0.00129 0.00067 2.19403 D30 3.13540 0.00002 0.00127 0.00055 0.00182 3.13722 D31 0.12144 -0.00002 0.00210 -0.00152 0.00058 0.12202 D32 1.06303 0.00002 0.00117 0.00060 0.00177 1.06480 D33 -1.95092 -0.00002 0.00201 -0.00147 0.00053 -1.95039 D34 -3.09295 -0.00002 -0.00058 -0.00045 -0.00103 -3.09398 D35 0.03600 -0.00004 -0.00080 -0.00061 -0.00141 0.03458 D36 -0.07582 0.00002 -0.00141 0.00157 0.00017 -0.07565 D37 3.05313 -0.00000 -0.00163 0.00141 -0.00022 3.05292 D38 1.41786 -0.00003 0.00078 -0.00088 -0.00010 1.41776 D39 -0.91725 -0.00002 0.00098 -0.00080 0.00018 -0.91707 D40 -2.88345 -0.00002 0.00107 -0.00080 0.00027 -2.88318 D41 -1.71201 -0.00001 0.00099 -0.00073 0.00026 -1.71176 D42 2.23606 0.00000 0.00119 -0.00065 0.00054 2.23660 D43 0.26987 0.00000 0.00127 -0.00065 0.00062 0.27049 D44 0.04199 -0.00002 0.00056 -0.00119 -0.00063 0.04136 D45 3.10185 -0.00002 0.00040 -0.00066 -0.00025 3.10159 D46 2.40164 -0.00001 0.00025 -0.00115 -0.00089 2.40075 D47 -0.82168 -0.00001 0.00010 -0.00062 -0.00052 -0.82220 D48 -1.89694 -0.00001 0.00048 -0.00125 -0.00077 -1.89770 D49 1.16292 -0.00000 0.00033 -0.00072 -0.00039 1.16253 D50 -1.75462 -0.00005 -0.00231 -0.00177 -0.00408 -1.75870 D51 1.39052 -0.00001 -0.00038 0.00031 -0.00006 1.39046 D52 2.18869 0.00002 -0.00200 -0.00172 -0.00373 2.18496 D53 -0.94936 0.00005 -0.00007 0.00036 0.00029 -0.94907 D54 0.18693 -0.00003 -0.00242 -0.00171 -0.00412 0.18281 D55 -2.95112 0.00001 -0.00048 0.00038 -0.00010 -2.95122 D56 3.07446 0.00000 0.00008 0.00015 0.00023 3.07469 D57 -0.07101 -0.00000 -0.00023 0.00027 0.00004 -0.07096 D58 0.01426 -0.00001 0.00023 -0.00037 -0.00014 0.01411 D59 -3.13121 -0.00001 -0.00008 -0.00025 -0.00033 -3.13154 D60 -3.08174 -0.00000 0.00001 -0.00029 -0.00028 -3.08202 D61 0.05879 -0.00000 -0.00001 -0.00026 -0.00027 0.05852 D62 -0.01865 0.00001 -0.00014 0.00022 0.00008 -0.01856 D63 3.12189 0.00000 -0.00016 0.00026 0.00009 3.12198 D64 -0.00139 0.00000 -0.00018 0.00028 0.00010 -0.00129 D65 3.13652 -0.00000 -0.00017 0.00015 -0.00001 3.13651 D66 -3.13917 0.00001 0.00013 0.00016 0.00029 -3.13888 D67 -0.00125 0.00001 0.00014 0.00003 0.00017 -0.00108 D68 -0.00740 0.00000 0.00003 -0.00004 -0.00000 -0.00741 D69 3.13742 0.00000 0.00012 -0.00004 0.00008 3.13750 D70 3.13789 0.00000 0.00002 0.00009 0.00011 3.13800 D71 -0.00047 0.00001 0.00010 0.00009 0.00019 -0.00027 D72 0.00306 -0.00000 0.00006 -0.00011 -0.00005 0.00301 D73 -3.13226 -0.00000 -0.00003 -0.00010 -0.00013 -3.13239 D74 3.14142 -0.00000 -0.00003 -0.00011 -0.00013 3.14129 D75 0.00610 -0.00001 -0.00012 -0.00009 -0.00021 0.00589 D76 0.01015 -0.00000 -0.00000 0.00002 0.00001 0.01016 D77 -3.13039 0.00000 0.00002 -0.00002 0.00000 -3.13039 D78 -3.13768 0.00000 0.00008 0.00000 0.00009 -3.13759 D79 0.00496 0.00000 0.00011 -0.00003 0.00008 0.00504 D80 1.96740 0.00003 -0.00504 0.00094 -0.00410 1.96329 D81 -2.14307 0.00000 -0.00577 0.00105 -0.00471 -2.14778 D82 -0.14829 0.00001 -0.00563 0.00097 -0.00465 -0.15294 D83 -1.17780 -0.00001 -0.00701 -0.00118 -0.00818 -1.18598 D84 0.99492 -0.00003 -0.00773 -0.00106 -0.00879 0.98613 D85 2.98970 -0.00003 -0.00759 -0.00114 -0.00873 2.98097 D86 2.92644 0.00004 0.00118 0.00043 0.00162 2.92806 D87 -0.20400 -0.00000 0.00132 -0.00088 0.00044 -0.20356 D88 -0.21145 0.00007 0.00320 0.00261 0.00581 -0.20564 D89 2.94130 0.00004 0.00334 0.00130 0.00464 2.94593 D90 2.62838 -0.00002 0.00196 0.00006 0.00202 2.63040 D91 -0.56417 -0.00001 0.00281 0.00009 0.00290 -0.56128 D92 0.44763 0.00001 0.00263 0.00016 0.00279 0.45042 D93 -2.74492 0.00001 0.00348 0.00019 0.00367 -2.74125 D94 -1.56251 -0.00000 0.00248 0.00006 0.00254 -1.55997 D95 1.52812 0.00001 0.00333 0.00009 0.00342 1.53154 D96 3.08650 0.00001 0.00086 0.00024 0.00110 3.08760 D97 -0.06026 0.00001 0.00084 0.00012 0.00096 -0.05930 D98 -0.00613 0.00000 0.00003 0.00021 0.00025 -0.00588 D99 3.13030 0.00000 0.00002 0.00009 0.00011 3.13040 D100 -3.08892 -0.00001 -0.00082 -0.00028 -0.00110 -3.09002 D101 0.06268 -0.00001 -0.00103 -0.00008 -0.00112 0.06156 D102 0.00164 -0.00000 0.00002 -0.00024 -0.00022 0.00142 D103 -3.12995 -0.00000 -0.00019 -0.00005 -0.00024 -3.13019 D104 0.00569 -0.00000 -0.00004 -0.00004 -0.00007 0.00561 D105 3.13806 -0.00000 0.00003 -0.00017 -0.00014 3.13792 D106 -3.13074 -0.00000 -0.00002 0.00009 0.00007 -3.13067 D107 0.00163 -0.00000 0.00005 -0.00004 0.00001 0.00164 D108 -0.00067 0.00000 -0.00001 -0.00012 -0.00014 -0.00080 D109 3.13526 0.00000 0.00020 -0.00014 0.00006 3.13533 D110 -3.13300 0.00000 -0.00008 0.00001 -0.00007 -3.13308 D111 0.00293 0.00000 0.00013 -0.00000 0.00013 0.00305 D112 -0.00379 0.00000 0.00007 0.00010 0.00017 -0.00362 D113 3.13825 -0.00000 0.00002 0.00002 0.00004 3.13829 D114 -3.13972 -0.00000 -0.00015 0.00011 -0.00003 -3.13975 D115 0.00232 -0.00000 -0.00020 0.00004 -0.00016 0.00216 D116 0.00330 0.00000 -0.00007 0.00008 0.00001 0.00332 D117 3.13496 -0.00000 0.00014 -0.00011 0.00003 3.13499 D118 -3.13873 0.00000 -0.00002 0.00016 0.00014 -3.13860 D119 -0.00707 -0.00000 0.00019 -0.00003 0.00015 -0.00692 D120 2.12802 -0.00004 -0.00701 -0.00116 -0.00817 2.11985 D121 -1.12097 -0.00003 -0.00679 -0.00117 -0.00796 -1.12893 D122 -1.02436 -0.00000 -0.00714 0.00010 -0.00704 -1.03139 D123 2.00984 0.00001 -0.00692 0.00010 -0.00683 2.00301 D124 3.06135 -0.00000 -0.00003 -0.00012 -0.00016 3.06119 D125 -0.08414 0.00000 -0.00000 -0.00006 -0.00007 -0.08421 D126 0.02497 -0.00000 -0.00019 -0.00012 -0.00031 0.02466 D127 -3.12052 -0.00000 -0.00016 -0.00006 -0.00022 -3.12074 D128 -3.04095 -0.00001 -0.00024 0.00010 -0.00014 -3.04109 D129 0.07706 -0.00000 -0.00014 0.00036 0.00022 0.07728 D130 -0.00763 0.00000 -0.00000 0.00009 0.00009 -0.00754 D131 3.11037 0.00001 0.00011 0.00035 0.00046 3.11083 D132 -0.02240 0.00000 0.00025 0.00006 0.00030 -0.02210 D133 3.12635 0.00000 0.00009 0.00006 0.00015 3.12650 D134 3.12311 0.00000 0.00021 -0.00000 0.00021 3.12332 D135 -0.01132 -0.00000 0.00006 -0.00000 0.00006 -0.01127 D136 0.00236 -0.00000 -0.00011 0.00004 -0.00008 0.00229 D137 -3.13301 -0.00000 -0.00008 -0.00007 -0.00015 -3.13316 D138 3.13677 0.00000 0.00004 0.00003 0.00008 3.13685 D139 0.00139 0.00000 0.00008 -0.00008 0.00000 0.00140 D140 0.01497 -0.00000 -0.00007 -0.00006 -0.00014 0.01483 D141 -3.12476 -0.00000 -0.00004 -0.00018 -0.00022 -3.12498 D142 -3.13284 0.00000 -0.00011 0.00005 -0.00006 -3.13290 D143 0.01061 -0.00000 -0.00007 -0.00007 -0.00014 0.01047 D144 -0.01230 -0.00000 0.00013 -0.00000 0.00013 -0.01217 D145 -3.13049 -0.00000 0.00003 -0.00025 -0.00023 -3.13072 D146 3.12744 0.00000 0.00009 0.00012 0.00021 3.12765 D147 0.00925 -0.00000 -0.00001 -0.00014 -0.00015 0.00910 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.021687 0.001800 NO RMS Displacement 0.005186 0.001200 NO Predicted change in Energy=-5.667265D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307799 2.729819 1.152799 2 6 0 -1.616949 3.957742 0.541262 3 1 0 -1.799380 4.017651 -0.530722 4 1 0 -2.001391 4.866140 1.010047 5 1 0 -0.539159 3.918689 0.712524 6 6 0 -1.987116 2.650028 2.650612 7 1 0 -2.461997 1.778784 3.108490 8 1 0 -0.909466 2.585922 2.818457 9 1 0 -2.357579 3.542272 3.157127 10 6 0 -3.829435 2.809553 0.952144 11 1 0 -4.324086 1.950682 1.411271 12 1 0 -4.216909 3.715507 1.423333 13 1 0 -4.083335 2.835379 -0.106916 14 7 0 -1.772706 1.481329 0.550541 15 6 0 -1.833289 1.123411 -0.740822 16 6 0 -1.254184 -0.269997 -1.113362 17 6 0 -2.215917 -1.429323 -0.838522 18 6 0 -3.505742 -1.230313 -0.349008 19 6 0 -4.378951 -2.303904 -0.186440 20 6 0 -3.975225 -3.593089 -0.512745 21 6 0 -2.691818 -3.800705 -1.012456 22 6 0 -1.824713 -2.727538 -1.178526 23 1 0 -0.833609 -2.905516 -1.578303 24 1 0 -2.366371 -4.799261 -1.279135 25 1 0 -4.652821 -4.428321 -0.382797 26 1 0 -5.375568 -2.126923 0.200173 27 1 0 -3.843893 -0.237002 -0.085113 28 7 0 0.135310 -0.544338 -0.658352 29 6 0 1.221188 -0.408502 -1.653183 30 6 0 2.199327 0.730255 -1.428137 31 6 0 3.512218 0.582601 -1.880567 32 6 0 4.429509 1.621004 -1.756016 33 6 0 4.046578 2.823788 -1.168865 34 6 0 2.741696 2.977139 -0.710231 35 6 0 1.824352 1.938033 -0.840982 36 1 0 0.815137 2.071872 -0.473290 37 1 0 2.434380 3.908284 -0.248907 38 1 0 4.760232 3.632297 -1.065172 39 1 0 5.444924 1.486924 -2.109766 40 1 0 3.821982 -0.354673 -2.330086 41 1 0 1.774887 -1.342815 -1.727903 42 1 0 0.735597 -0.268993 -2.619088 43 6 0 0.380151 -0.914805 0.628315 44 6 0 1.734683 -1.451314 0.998507 45 6 0 2.470163 -0.792773 1.985918 46 6 0 3.682546 -1.315156 2.420343 47 6 0 4.156860 -2.512813 1.890932 48 6 0 3.415376 -3.184394 0.923600 49 6 0 2.211195 -2.652993 0.472305 50 1 0 1.637191 -3.189313 -0.273610 51 1 0 3.771825 -4.124070 0.519453 52 1 0 5.098140 -2.923764 2.235415 53 1 0 4.253858 -0.790837 3.176711 54 1 0 2.092646 0.129731 2.409444 55 8 0 -0.485325 -0.833433 1.507394 56 1 0 -1.173753 -0.197374 -2.196453 57 8 0 -2.321898 1.806983 -1.642448 58 1 0 -1.410145 0.766879 1.178682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1887581 0.1352453 0.1012664 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2950.4341851919 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.15D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000054 0.000030 0.000091 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46783803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2646 1141. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 8.45D-13 for 3692 3689. Error on total polarization charges = 0.02361 SCF Done: E(RB3LYP) = -1267.99647199 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013797 -0.000017550 0.000090093 2 6 0.000002648 -0.000013331 -0.000028259 3 1 0.000003298 0.000003050 0.000004841 4 1 0.000000061 0.000002353 0.000002085 5 1 -0.000002749 0.000005565 0.000010682 6 6 -0.000006893 0.000004771 -0.000004400 7 1 0.000002554 -0.000002257 -0.000000502 8 1 -0.000001980 -0.000000715 0.000004978 9 1 0.000002241 0.000003392 0.000000476 10 6 0.000000033 0.000014570 -0.000001763 11 1 0.000005222 -0.000004460 -0.000004272 12 1 0.000003145 0.000007174 -0.000002245 13 1 0.000002453 -0.000000679 -0.000004851 14 7 0.000008099 0.000044749 -0.000146213 15 6 -0.000004721 0.000019386 0.000033322 16 6 0.000053547 -0.000040328 -0.000011565 17 6 0.000013982 -0.000029940 0.000045959 18 6 -0.000015188 0.000036250 -0.000068130 19 6 -0.000010760 0.000028410 0.000051985 20 6 0.000005012 -0.000053049 -0.000002390 21 6 0.000000346 0.000005536 -0.000055243 22 6 -0.000010599 0.000039806 0.000028746 23 1 -0.000000771 0.000000158 -0.000000555 24 1 -0.000006740 -0.000005579 0.000005105 25 1 0.000001222 0.000005615 -0.000004270 26 1 -0.000003854 -0.000000285 -0.000006030 27 1 -0.000008472 -0.000000881 0.000005580 28 7 -0.000080183 0.000092779 0.000054792 29 6 0.000065231 -0.000016928 -0.000051831 30 6 0.000004446 -0.000066235 0.000018538 31 6 -0.000009047 0.000018982 -0.000023673 32 6 -0.000008925 0.000002122 0.000016230 33 6 0.000018771 -0.000014735 0.000013451 34 6 -0.000001744 0.000020288 -0.000022072 35 6 -0.000006329 0.000027008 0.000003504 36 1 -0.000008524 -0.000016994 0.000002260 37 1 0.000001717 0.000000792 0.000005048 38 1 -0.000000587 0.000000680 0.000002102 39 1 0.000001423 -0.000002642 0.000001304 40 1 0.000005292 -0.000003655 0.000000209 41 1 -0.000008758 0.000016284 0.000010896 42 1 0.000009065 -0.000017684 -0.000002743 43 6 0.000081259 -0.000113354 0.000057159 44 6 -0.000061996 0.000041498 0.000009915 45 6 0.000050771 0.000035182 -0.000014756 46 6 -0.000013675 -0.000054945 0.000007098 47 6 -0.000038054 0.000021819 0.000030264 48 6 0.000035640 0.000019083 -0.000022098 49 6 -0.000008060 -0.000043583 -0.000012087 50 1 -0.000008319 -0.000013785 -0.000002812 51 1 -0.000003505 -0.000002396 0.000001157 52 1 -0.000002144 -0.000001923 0.000001346 53 1 -0.000001880 0.000005668 0.000004248 54 1 -0.000007048 0.000001039 0.000004474 55 8 -0.000029652 0.000042994 -0.000058412 56 1 -0.000009933 0.000003069 0.000005190 57 8 0.000000278 -0.000004470 -0.000014049 58 1 -0.000010466 -0.000027688 0.000032187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146213 RMS 0.000029202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099642 RMS 0.000014907 Search for a local minimum. Step number 25 out of a maximum of 319 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= -1.97D-06 DEPred=-5.67D-07 R= 3.47D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 1.2123D+00 7.9446D-02 Trust test= 3.47D+00 RLast= 2.65D-02 DXMaxT set to 7.21D-01 ITU= 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 0 0 0 Eigenvalues --- 0.00026 0.00142 0.00216 0.00351 0.00357 Eigenvalues --- 0.00402 0.00555 0.00781 0.00861 0.01101 Eigenvalues --- 0.01567 0.01628 0.01669 0.01838 0.02023 Eigenvalues --- 0.02221 0.02243 0.02265 0.02268 0.02273 Eigenvalues --- 0.02284 0.02289 0.02291 0.02293 0.02296 Eigenvalues --- 0.02298 0.02300 0.02301 0.02302 0.02304 Eigenvalues --- 0.02306 0.02307 0.02308 0.02309 0.02313 Eigenvalues --- 0.02316 0.02321 0.02357 0.02422 0.02936 Eigenvalues --- 0.03582 0.04497 0.04691 0.05168 0.05388 Eigenvalues --- 0.05522 0.05532 0.05540 0.05666 0.05687 Eigenvalues --- 0.05720 0.05773 0.06161 0.06515 0.06659 Eigenvalues --- 0.06992 0.07854 0.10707 0.14231 0.15299 Eigenvalues --- 0.15499 0.15762 0.15938 0.15947 0.15973 Eigenvalues --- 0.15993 0.15997 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16017 0.16027 0.16044 0.16064 0.16091 Eigenvalues --- 0.16117 0.21240 0.21349 0.21988 0.21995 Eigenvalues --- 0.21997 0.22001 0.22020 0.22144 0.22628 Eigenvalues --- 0.23325 0.23416 0.23459 0.23874 0.24407 Eigenvalues --- 0.24770 0.24938 0.25450 0.26095 0.27113 Eigenvalues --- 0.28650 0.29328 0.29377 0.29624 0.29951 Eigenvalues --- 0.31575 0.32937 0.33273 0.33703 0.34307 Eigenvalues --- 0.34408 0.35006 0.35055 0.35075 0.35082 Eigenvalues --- 0.35150 0.35182 0.35205 0.35235 0.35341 Eigenvalues --- 0.35800 0.35880 0.35907 0.35947 0.35964 Eigenvalues --- 0.35970 0.35980 0.35986 0.36003 0.36008 Eigenvalues --- 0.36011 0.36018 0.36028 0.36046 0.36221 Eigenvalues --- 0.36422 0.37122 0.39223 0.40551 0.43467 Eigenvalues --- 0.43546 0.43582 0.43592 0.43727 0.43833 Eigenvalues --- 0.44761 0.47217 0.47622 0.47685 0.47956 Eigenvalues --- 0.47993 0.48194 0.48263 0.48337 0.48404 Eigenvalues --- 0.48552 0.48587 0.50650 0.55356 0.59800 Eigenvalues --- 0.74586 0.91500 0.95527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.32944691D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40126 -0.85566 -2.00000 0.97050 0.96050 RFO-DIIS coefs: -0.47660 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01959880 RMS(Int)= 0.00007529 Iteration 2 RMS(Cart)= 0.00023844 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90247 -0.00001 -0.00016 0.00001 -0.00015 2.90232 R2 2.89853 0.00001 0.00010 -0.00005 0.00004 2.89857 R3 2.90428 0.00002 -0.00009 0.00009 -0.00000 2.90428 R4 2.80786 0.00001 -0.00001 0.00009 0.00008 2.80794 R5 2.05800 0.00000 0.00002 -0.00007 -0.00005 2.05795 R6 2.06382 0.00000 0.00000 0.00002 0.00002 2.06384 R7 2.06360 0.00000 -0.00003 0.00003 -0.00000 2.06360 R8 2.06511 0.00000 -0.00001 0.00001 0.00001 2.06512 R9 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R10 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 R11 2.06416 0.00000 0.00002 -0.00000 0.00002 2.06418 R12 2.06397 0.00000 0.00003 -0.00000 0.00003 2.06399 R13 2.05862 0.00000 0.00002 0.00001 0.00002 2.05864 R14 2.53491 0.00000 -0.00005 -0.00002 -0.00006 2.53485 R15 1.92386 0.00002 0.00016 -0.00009 0.00007 1.92393 R16 2.93713 0.00002 0.00008 0.00003 0.00011 2.93724 R17 2.32900 -0.00001 -0.00001 -0.00004 -0.00005 2.32895 R18 2.89351 -0.00001 -0.00018 0.00009 -0.00010 2.89341 R19 2.81118 0.00004 0.00029 0.00004 0.00033 2.81151 R20 2.05696 -0.00001 -0.00000 -0.00002 -0.00002 2.05694 R21 2.63404 0.00005 0.00029 0.00003 0.00031 2.63435 R22 2.64157 -0.00003 -0.00013 -0.00009 -0.00022 2.64135 R23 2.63311 -0.00003 -0.00010 -0.00005 -0.00014 2.63297 R24 2.04462 0.00000 -0.00000 -0.00001 -0.00001 2.04462 R25 2.62629 0.00004 0.00010 0.00005 0.00015 2.62644 R26 2.04757 0.00000 -0.00000 0.00001 0.00001 2.04758 R27 2.63205 -0.00002 -0.00010 -0.00004 -0.00014 2.63191 R28 2.04723 0.00000 0.00001 -0.00000 0.00000 2.04723 R29 2.62607 0.00003 0.00008 0.00005 0.00013 2.62619 R30 2.04767 0.00000 0.00000 -0.00001 -0.00000 2.04767 R31 2.04735 -0.00000 0.00001 0.00000 0.00001 2.04736 R32 2.79480 0.00003 -0.00035 -0.00055 -0.00090 2.79390 R33 2.57218 0.00001 -0.00011 -0.00017 -0.00027 2.57191 R34 2.86851 0.00002 0.00032 0.00013 0.00046 2.86896 R35 2.05720 -0.00002 -0.00008 -0.00010 -0.00018 2.05702 R36 2.05992 0.00000 0.00002 0.00009 0.00011 2.06003 R37 2.63898 -0.00001 0.00017 0.00013 0.00030 2.63928 R38 2.63486 0.00002 -0.00013 -0.00022 -0.00035 2.63451 R39 2.62884 0.00002 -0.00017 -0.00011 -0.00028 2.62856 R40 2.04972 0.00000 0.00005 0.00005 0.00010 2.04983 R41 2.63078 -0.00000 0.00014 0.00012 0.00026 2.63103 R42 2.04770 0.00000 0.00000 0.00000 0.00001 2.04771 R43 2.62976 0.00002 -0.00016 -0.00012 -0.00028 2.62948 R44 2.04732 0.00000 0.00001 -0.00000 0.00000 2.04732 R45 2.63097 -0.00000 0.00021 0.00013 0.00033 2.63130 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.04547 -0.00001 -0.00004 -0.00007 -0.00011 2.04536 R48 2.84066 0.00002 0.00033 0.00024 0.00057 2.84123 R49 2.33628 0.00008 -0.00003 0.00000 -0.00003 2.33625 R50 2.63858 -0.00002 -0.00035 -0.00009 -0.00044 2.63814 R51 2.63749 0.00005 0.00019 0.00006 0.00025 2.63774 R52 2.62630 0.00004 0.00022 0.00014 0.00036 2.62666 R53 2.04659 0.00000 0.00005 0.00001 0.00006 2.04665 R54 2.63183 -0.00003 -0.00014 -0.00012 -0.00026 2.63158 R55 2.04702 0.00000 -0.00000 0.00000 0.00000 2.04702 R56 2.62974 0.00003 0.00011 0.00007 0.00018 2.62993 R57 2.04716 0.00000 0.00001 -0.00001 0.00000 2.04716 R58 2.62944 -0.00001 -0.00003 -0.00004 -0.00007 2.62937 R59 2.04700 0.00000 -0.00001 0.00001 0.00000 2.04700 R60 2.04711 -0.00000 0.00005 0.00006 0.00012 2.04723 A1 1.91384 -0.00000 0.00015 -0.00017 -0.00002 1.91382 A2 1.93037 0.00000 0.00004 0.00011 0.00015 1.93052 A3 1.92665 0.00001 -0.00015 0.00041 0.00025 1.92690 A4 1.91473 0.00000 0.00006 -0.00010 -0.00005 1.91468 A5 1.85126 -0.00000 0.00015 -0.00018 -0.00003 1.85124 A6 1.92541 -0.00001 -0.00024 -0.00008 -0.00032 1.92509 A7 1.93965 0.00001 0.00010 0.00004 0.00014 1.93979 A8 1.91318 -0.00000 -0.00006 -0.00004 -0.00010 1.91308 A9 1.93147 0.00001 -0.00005 0.00008 0.00003 1.93150 A10 1.89420 -0.00000 0.00000 0.00001 0.00001 1.89421 A11 1.89829 -0.00000 -0.00002 -0.00002 -0.00004 1.89825 A12 1.88584 -0.00001 0.00003 -0.00007 -0.00004 1.88580 A13 1.93882 -0.00000 -0.00004 -0.00001 -0.00005 1.93877 A14 1.93832 0.00000 0.00006 -0.00000 0.00006 1.93838 A15 1.91759 -0.00000 -0.00000 -0.00004 -0.00004 1.91754 A16 1.89387 -0.00000 0.00000 0.00001 0.00001 1.89388 A17 1.88597 0.00000 -0.00004 0.00001 -0.00003 1.88593 A18 1.88773 -0.00000 0.00002 0.00003 0.00006 1.88778 A19 1.93124 -0.00000 -0.00005 0.00000 -0.00005 1.93119 A20 1.91554 0.00001 0.00011 0.00010 0.00021 1.91574 A21 1.93790 0.00000 0.00005 -0.00006 -0.00001 1.93789 A22 1.88622 -0.00000 0.00003 0.00002 0.00004 1.88626 A23 1.89835 -0.00000 -0.00010 -0.00003 -0.00013 1.89822 A24 1.89342 -0.00000 -0.00004 -0.00002 -0.00006 1.89336 A25 2.21197 -0.00001 -0.00029 0.00021 -0.00007 2.21190 A26 2.05763 0.00001 0.00019 0.00001 0.00021 2.05784 A27 2.00734 0.00000 0.00037 -0.00015 0.00023 2.00758 A28 2.04106 0.00000 -0.00007 0.00010 0.00003 2.04109 A29 2.18241 0.00001 -0.00003 0.00010 0.00007 2.18248 A30 2.05964 -0.00001 0.00009 -0.00020 -0.00011 2.05953 A31 1.98421 -0.00006 -0.00049 0.00001 -0.00048 1.98373 A32 2.02643 0.00003 -0.00009 0.00028 0.00019 2.02662 A33 1.77850 0.00001 -0.00006 -0.00021 -0.00026 1.77824 A34 1.97375 0.00002 0.00011 -0.00012 -0.00001 1.97374 A35 1.84994 0.00001 0.00061 0.00017 0.00078 1.85072 A36 1.82103 -0.00001 0.00006 -0.00017 -0.00011 1.82092 A37 2.13667 0.00000 -0.00022 0.00015 -0.00008 2.13659 A38 2.07572 0.00001 0.00034 -0.00014 0.00020 2.07591 A39 2.06802 -0.00001 -0.00011 0.00000 -0.00011 2.06791 A40 2.10699 -0.00000 -0.00002 -0.00003 -0.00005 2.10694 A41 2.10126 -0.00000 0.00010 0.00000 0.00010 2.10136 A42 2.07492 0.00001 -0.00008 0.00003 -0.00005 2.07487 A43 2.10051 0.00001 0.00005 0.00004 0.00009 2.10059 A44 2.08540 0.00000 -0.00003 0.00001 -0.00003 2.08538 A45 2.09727 -0.00001 -0.00002 -0.00004 -0.00006 2.09721 A46 2.08310 -0.00000 -0.00001 -0.00001 -0.00003 2.08307 A47 2.10054 -0.00000 0.00006 -0.00005 0.00001 2.10055 A48 2.09954 0.00001 -0.00005 0.00007 0.00002 2.09956 A49 2.09754 -0.00001 -0.00003 -0.00004 -0.00007 2.09747 A50 2.09718 0.00001 0.00003 0.00008 0.00011 2.09729 A51 2.08845 -0.00000 0.00001 -0.00004 -0.00004 2.08841 A52 2.11007 0.00001 0.00013 0.00005 0.00017 2.11024 A53 2.09247 -0.00001 -0.00008 -0.00009 -0.00017 2.09230 A54 2.08064 -0.00001 -0.00004 0.00004 -0.00000 2.08064 A55 2.05230 -0.00000 0.00045 0.00003 0.00046 2.05277 A56 2.10289 -0.00001 -0.00002 0.00034 0.00031 2.10320 A57 2.12797 0.00001 -0.00046 -0.00039 -0.00086 2.12711 A58 2.02896 -0.00001 0.00017 -0.00010 0.00007 2.02902 A59 1.91855 0.00001 -0.00075 -0.00037 -0.00112 1.91743 A60 1.85535 0.00001 0.00071 0.00043 0.00115 1.85650 A61 1.90316 -0.00001 -0.00057 -0.00019 -0.00076 1.90241 A62 1.89907 0.00001 0.00047 0.00035 0.00083 1.89990 A63 1.85001 -0.00000 0.00001 -0.00011 -0.00010 1.84991 A64 2.06969 0.00003 -0.00061 -0.00063 -0.00124 2.06845 A65 2.14001 -0.00002 0.00076 0.00063 0.00139 2.14140 A66 2.07242 -0.00000 -0.00007 0.00003 -0.00005 2.07238 A67 2.10829 0.00000 0.00006 -0.00002 0.00004 2.10833 A68 2.08762 0.00000 0.00004 0.00004 0.00007 2.08769 A69 2.08726 -0.00000 -0.00009 -0.00002 -0.00011 2.08715 A70 2.09590 0.00000 0.00002 0.00001 0.00003 2.09594 A71 2.09014 -0.00000 -0.00001 0.00000 -0.00001 2.09012 A72 2.09711 -0.00000 -0.00001 -0.00001 -0.00002 2.09709 A73 2.08533 -0.00000 -0.00005 -0.00004 -0.00009 2.08524 A74 2.09895 0.00000 0.00002 0.00000 0.00002 2.09897 A75 2.09889 -0.00000 0.00003 0.00004 0.00007 2.09896 A76 2.09975 -0.00000 0.00004 0.00003 0.00007 2.09983 A77 2.09545 -0.00000 -0.00007 0.00004 -0.00003 2.09542 A78 2.08798 0.00001 0.00004 -0.00008 -0.00004 2.08794 A79 2.10465 0.00001 0.00001 -0.00001 -0.00000 2.10465 A80 2.09544 -0.00001 0.00007 0.00006 0.00013 2.09557 A81 2.08306 0.00000 -0.00008 -0.00006 -0.00013 2.08292 A82 2.08521 0.00010 0.00011 -0.00011 -0.00001 2.08520 A83 2.12741 -0.00006 -0.00007 0.00022 0.00015 2.12755 A84 2.07053 -0.00004 -0.00003 -0.00010 -0.00013 2.07040 A85 2.07198 -0.00003 0.00073 0.00008 0.00081 2.07279 A86 2.12010 0.00004 -0.00089 -0.00009 -0.00098 2.11911 A87 2.08616 -0.00001 0.00019 0.00006 0.00025 2.08641 A88 2.09819 0.00001 -0.00014 -0.00002 -0.00016 2.09803 A89 2.08826 0.00000 0.00034 0.00017 0.00051 2.08877 A90 2.09672 -0.00001 -0.00020 -0.00015 -0.00035 2.09637 A91 2.09614 -0.00000 0.00009 0.00001 0.00010 2.09623 A92 2.09027 -0.00000 -0.00006 -0.00007 -0.00014 2.09013 A93 2.09676 0.00000 -0.00002 0.00007 0.00004 2.09680 A94 2.09183 -0.00000 0.00000 -0.00004 -0.00003 2.09180 A95 2.09585 0.00000 -0.00007 0.00005 -0.00002 2.09583 A96 2.09548 0.00000 0.00007 -0.00001 0.00006 2.09554 A97 2.09701 0.00001 -0.00004 0.00008 0.00005 2.09706 A98 2.09746 -0.00001 -0.00002 -0.00004 -0.00005 2.09741 A99 2.08871 -0.00000 0.00005 -0.00005 0.00001 2.08871 A100 2.09671 -0.00000 -0.00009 -0.00009 -0.00018 2.09653 A101 2.10013 0.00002 0.00004 0.00011 0.00015 2.10028 A102 2.08612 -0.00001 0.00005 -0.00002 0.00004 2.08615 D1 3.10571 0.00000 0.00079 0.00027 0.00106 3.10677 D2 -1.08368 0.00000 0.00081 0.00028 0.00109 -1.08259 D3 0.99463 -0.00000 0.00079 0.00021 0.00099 0.99562 D4 -1.06359 0.00000 0.00099 0.00010 0.00108 -1.06251 D5 1.03020 0.00000 0.00101 0.00010 0.00111 1.03132 D6 3.10851 -0.00000 0.00098 0.00004 0.00102 3.10953 D7 1.07226 -0.00000 0.00061 0.00034 0.00096 1.07322 D8 -3.11713 -0.00000 0.00064 0.00035 0.00099 -3.11614 D9 -1.03882 -0.00001 0.00061 0.00029 0.00089 -1.03793 D10 -3.13425 -0.00000 0.00115 -0.00008 0.00107 -3.13317 D11 -1.02469 -0.00000 0.00116 -0.00007 0.00109 -1.02359 D12 1.06306 -0.00000 0.00123 -0.00006 0.00117 1.06424 D13 1.02565 -0.00000 0.00096 -0.00003 0.00093 1.02658 D14 3.13521 -0.00000 0.00098 -0.00003 0.00095 3.13616 D15 -1.06023 -0.00000 0.00104 -0.00001 0.00103 -1.05920 D16 -1.05380 0.00001 0.00113 0.00021 0.00134 -1.05245 D17 1.05576 0.00001 0.00114 0.00022 0.00137 1.05713 D18 -3.13967 0.00001 0.00121 0.00024 0.00145 -3.13823 D19 -3.11385 -0.00000 -0.00056 0.00016 -0.00040 -3.11425 D20 -1.03374 0.00000 -0.00049 0.00025 -0.00025 -1.03398 D21 1.05951 0.00001 -0.00044 0.00025 -0.00019 1.05932 D22 -1.00050 -0.00000 -0.00031 -0.00005 -0.00036 -1.00085 D23 1.07962 0.00000 -0.00024 0.00004 -0.00021 1.07941 D24 -3.11032 0.00000 -0.00019 0.00004 -0.00015 -3.11047 D25 1.03276 -0.00001 -0.00023 -0.00037 -0.00060 1.03215 D26 3.11287 -0.00000 -0.00017 -0.00028 -0.00045 3.11242 D27 -1.07706 -0.00000 -0.00011 -0.00028 -0.00040 -1.07746 D28 -1.07396 0.00001 0.00309 -0.00040 0.00270 -1.07126 D29 2.19403 -0.00002 -0.00009 -0.00106 -0.00115 2.19288 D30 3.13722 0.00001 0.00291 -0.00031 0.00260 3.13982 D31 0.12202 -0.00002 -0.00027 -0.00097 -0.00125 0.12078 D32 1.06480 0.00001 0.00288 -0.00004 0.00284 1.06765 D33 -1.95039 -0.00002 -0.00030 -0.00071 -0.00101 -1.95140 D34 -3.09398 -0.00002 -0.00146 -0.00071 -0.00217 -3.09616 D35 0.03458 -0.00003 -0.00247 -0.00075 -0.00322 0.03137 D36 -0.07565 0.00001 0.00163 -0.00005 0.00158 -0.07407 D37 3.05292 0.00000 0.00063 -0.00009 0.00053 3.05345 D38 1.41776 -0.00001 -0.00227 0.00012 -0.00215 1.41561 D39 -0.91707 -0.00001 -0.00180 -0.00001 -0.00181 -0.91888 D40 -2.88318 -0.00002 -0.00180 0.00021 -0.00159 -2.88477 D41 -1.71176 -0.00000 -0.00134 0.00016 -0.00118 -1.71294 D42 2.23660 -0.00000 -0.00087 0.00003 -0.00084 2.23576 D43 0.27049 -0.00001 -0.00086 0.00024 -0.00062 0.26987 D44 0.04136 -0.00002 0.00213 0.00018 0.00231 0.04366 D45 3.10159 -0.00002 0.00234 0.00021 0.00255 3.10414 D46 2.40075 -0.00001 0.00159 0.00048 0.00208 2.40282 D47 -0.82220 -0.00001 0.00181 0.00051 0.00232 -0.81988 D48 -1.89770 -0.00000 0.00208 0.00032 0.00240 -1.89531 D49 1.16253 -0.00000 0.00229 0.00035 0.00264 1.16518 D50 -1.75870 -0.00004 -0.00592 -0.00470 -0.01063 -1.76932 D51 1.39046 -0.00002 -0.00031 -0.00235 -0.00266 1.38780 D52 2.18496 0.00000 -0.00519 -0.00488 -0.01008 2.17488 D53 -0.94907 0.00002 0.00043 -0.00254 -0.00211 -0.95118 D54 0.18281 -0.00002 -0.00600 -0.00493 -0.01093 0.17187 D55 -2.95122 -0.00001 -0.00038 -0.00258 -0.00296 -2.95419 D56 3.07469 0.00000 -0.00005 0.00014 0.00009 3.07479 D57 -0.07096 -0.00000 -0.00034 0.00013 -0.00020 -0.07116 D58 0.01411 -0.00000 -0.00028 0.00012 -0.00017 0.01395 D59 -3.13154 -0.00001 -0.00057 0.00011 -0.00046 -3.13200 D60 -3.08202 0.00000 0.00000 -0.00005 -0.00005 -3.08207 D61 0.05852 -0.00000 0.00005 -0.00006 -0.00002 0.05850 D62 -0.01856 0.00000 0.00020 -0.00001 0.00019 -0.01837 D63 3.12198 0.00000 0.00025 -0.00002 0.00022 3.12220 D64 -0.00129 -0.00000 0.00015 -0.00013 0.00002 -0.00127 D65 3.13651 -0.00000 -0.00003 -0.00005 -0.00008 3.13643 D66 -3.13888 0.00000 0.00044 -0.00012 0.00031 -3.13857 D67 -0.00108 0.00000 0.00025 -0.00004 0.00021 -0.00087 D68 -0.00741 0.00000 0.00006 0.00004 0.00009 -0.00731 D69 3.13750 0.00000 0.00016 0.00005 0.00021 3.13771 D70 3.13800 0.00000 0.00025 -0.00005 0.00020 3.13820 D71 -0.00027 0.00000 0.00035 -0.00003 0.00032 0.00004 D72 0.00301 -0.00000 -0.00014 0.00007 -0.00007 0.00294 D73 -3.13239 -0.00000 -0.00031 -0.00002 -0.00033 -3.13272 D74 3.14129 -0.00000 -0.00023 0.00005 -0.00018 3.14111 D75 0.00589 -0.00000 -0.00041 -0.00004 -0.00045 0.00544 D76 0.01016 -0.00000 0.00000 -0.00008 -0.00008 0.01008 D77 -3.13039 0.00000 -0.00004 -0.00007 -0.00011 -3.13049 D78 -3.13759 0.00000 0.00018 0.00001 0.00019 -3.13741 D79 0.00504 0.00000 0.00014 0.00002 0.00016 0.00520 D80 1.96329 0.00002 -0.00818 -0.00756 -0.01574 1.94755 D81 -2.14778 0.00000 -0.00947 -0.00820 -0.01767 -2.16545 D82 -0.15294 0.00001 -0.00944 -0.00828 -0.01772 -0.17066 D83 -1.18598 0.00001 -0.01388 -0.00994 -0.02382 -1.20980 D84 0.98613 -0.00001 -0.01517 -0.01058 -0.02575 0.96038 D85 2.98097 -0.00001 -0.01514 -0.01066 -0.02580 2.95517 D86 2.92806 0.00003 0.00241 0.00332 0.00574 2.93379 D87 -0.20356 0.00000 0.00119 0.00284 0.00403 -0.19953 D88 -0.20564 0.00004 0.00827 0.00577 0.01404 -0.19159 D89 2.94593 0.00002 0.00705 0.00529 0.01234 2.95827 D90 2.63040 -0.00000 0.01078 0.01394 0.02472 2.65511 D91 -0.56128 0.00000 0.01256 0.01449 0.02704 -0.53423 D92 0.45042 0.00001 0.01215 0.01467 0.02682 0.47724 D93 -2.74125 0.00001 0.01393 0.01522 0.02915 -2.71211 D94 -1.55997 0.00001 0.01218 0.01471 0.02689 -1.53307 D95 1.53154 0.00001 0.01396 0.01526 0.02922 1.56077 D96 3.08760 -0.00000 0.00185 0.00027 0.00212 3.08973 D97 -0.05930 0.00000 0.00180 0.00048 0.00228 -0.05702 D98 -0.00588 -0.00000 0.00012 -0.00027 -0.00015 -0.00603 D99 3.13040 -0.00000 0.00006 -0.00006 0.00000 3.13041 D100 -3.09002 0.00000 -0.00180 -0.00012 -0.00192 -3.09194 D101 0.06156 0.00001 -0.00179 0.00026 -0.00153 0.06003 D102 0.00142 0.00000 -0.00003 0.00041 0.00038 0.00180 D103 -3.13019 0.00001 -0.00003 0.00079 0.00077 -3.12942 D104 0.00561 -0.00000 -0.00010 -0.00002 -0.00012 0.00549 D105 3.13792 0.00000 -0.00011 0.00005 -0.00007 3.13786 D106 -3.13067 -0.00000 -0.00005 -0.00023 -0.00028 -3.13095 D107 0.00164 -0.00000 -0.00006 -0.00016 -0.00022 0.00142 D108 -0.00080 0.00000 -0.00000 0.00018 0.00018 -0.00063 D109 3.13533 -0.00000 0.00012 -0.00007 0.00005 3.13538 D110 -3.13308 0.00000 0.00001 0.00011 0.00012 -3.13295 D111 0.00305 -0.00000 0.00013 -0.00014 -0.00000 0.00305 D112 -0.00362 -0.00000 0.00008 -0.00004 0.00004 -0.00358 D113 3.13829 -0.00000 -0.00017 -0.00028 -0.00045 3.13784 D114 -3.13975 0.00000 -0.00004 0.00021 0.00017 -3.13959 D115 0.00216 0.00000 -0.00029 -0.00003 -0.00033 0.00184 D116 0.00332 -0.00000 -0.00007 -0.00026 -0.00033 0.00299 D117 3.13499 -0.00001 -0.00007 -0.00064 -0.00071 3.13428 D118 -3.13860 -0.00000 0.00018 -0.00002 0.00017 -3.13843 D119 -0.00692 -0.00000 0.00018 -0.00040 -0.00022 -0.00714 D120 2.11985 -0.00003 -0.01323 -0.00943 -0.02266 2.09719 D121 -1.12893 -0.00003 -0.01296 -0.00893 -0.02189 -1.15082 D122 -1.03139 -0.00001 -0.01205 -0.00896 -0.02101 -1.05240 D123 2.00301 -0.00001 -0.01178 -0.00846 -0.02024 1.98278 D124 3.06119 0.00001 -0.00025 0.00022 -0.00003 3.06116 D125 -0.08421 0.00000 -0.00005 0.00023 0.00018 -0.08403 D126 0.02466 0.00000 -0.00044 -0.00026 -0.00071 0.02395 D127 -3.12074 -0.00000 -0.00025 -0.00025 -0.00050 -3.12124 D128 -3.04109 -0.00000 -0.00014 -0.00054 -0.00068 -3.04176 D129 0.07728 -0.00000 0.00018 -0.00017 0.00001 0.07729 D130 -0.00754 -0.00000 0.00016 -0.00003 0.00013 -0.00741 D131 3.11083 -0.00000 0.00048 0.00034 0.00082 3.11165 D132 -0.02210 0.00000 0.00043 0.00030 0.00073 -0.02137 D133 3.12650 -0.00000 0.00021 0.00019 0.00040 3.12690 D134 3.12332 0.00000 0.00023 0.00028 0.00052 3.12384 D135 -0.01127 0.00000 0.00001 0.00017 0.00018 -0.01108 D136 0.00229 -0.00000 -0.00014 -0.00003 -0.00017 0.00211 D137 -3.13316 -0.00000 -0.00023 -0.00010 -0.00033 -3.13349 D138 3.13685 0.00000 0.00008 0.00007 0.00016 3.13700 D139 0.00140 0.00000 -0.00001 0.00001 0.00001 0.00140 D140 0.01483 0.00000 -0.00014 -0.00026 -0.00040 0.01443 D141 -3.12498 0.00000 -0.00026 -0.00020 -0.00047 -3.12545 D142 -3.13290 -0.00000 -0.00005 -0.00020 -0.00025 -3.13315 D143 0.01047 0.00000 -0.00017 -0.00014 -0.00031 0.01016 D144 -0.01217 0.00000 0.00013 0.00029 0.00042 -0.01175 D145 -3.13072 0.00000 -0.00019 -0.00008 -0.00027 -3.13099 D146 3.12765 0.00000 0.00025 0.00024 0.00048 3.12814 D147 0.00910 0.00000 -0.00007 -0.00014 -0.00020 0.00890 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.103680 0.001800 NO RMS Displacement 0.019663 0.001200 NO Predicted change in Energy=-2.154541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302571 2.726627 1.166256 2 6 0 -1.603597 3.954656 0.564438 3 1 0 -1.781644 4.021755 -0.507829 4 1 0 -1.985479 4.862119 1.037138 5 1 0 -0.526659 3.909488 0.739507 6 6 0 -1.989082 2.637524 2.665090 7 1 0 -2.468991 1.765354 3.115917 8 1 0 -0.912449 2.568907 2.837610 9 1 0 -2.359027 3.528174 3.174782 10 6 0 -3.822930 2.813896 0.959171 11 1 0 -4.323208 1.954500 1.411190 12 1 0 -4.208944 3.718828 1.433548 13 1 0 -4.071903 2.846576 -0.100881 14 7 0 -1.770506 1.478769 0.559913 15 6 0 -1.824435 1.129202 -0.733996 16 6 0 -1.248059 -0.263980 -1.111811 17 6 0 -2.214990 -1.421287 -0.847177 18 6 0 -3.507192 -1.219984 -0.364445 19 6 0 -4.384644 -2.291373 -0.211110 20 6 0 -3.983102 -3.580697 -0.539894 21 6 0 -2.697463 -3.790540 -1.032678 22 6 0 -1.826007 -2.719426 -1.189530 23 1 0 -0.833045 -2.899026 -1.583947 24 1 0 -2.373409 -4.789123 -1.300935 25 1 0 -4.664183 -4.414203 -0.417269 26 1 0 -5.382937 -2.112706 0.170377 27 1 0 -3.843745 -0.226681 -0.098498 28 7 0 0.138637 -0.545611 -0.652175 29 6 0 1.227918 -0.421359 -1.644088 30 6 0 2.200934 0.724759 -1.433004 31 6 0 3.508011 0.585151 -1.904895 32 6 0 4.421184 1.628310 -1.792034 33 6 0 4.040227 2.828186 -1.197374 34 6 0 2.741519 2.973445 -0.719439 35 6 0 1.828055 1.929267 -0.838280 36 1 0 0.823914 2.056797 -0.454959 37 1 0 2.435921 3.902006 -0.251803 38 1 0 4.750849 3.640478 -1.102819 39 1 0 5.432050 1.500400 -2.160788 40 1 0 3.816407 -0.349612 -2.360667 41 1 0 1.785931 -1.354345 -1.699374 42 1 0 0.747066 -0.301016 -2.614997 43 6 0 0.377245 -0.921224 0.634018 44 6 0 1.730828 -1.457622 1.009040 45 6 0 2.472677 -0.787288 1.983335 46 6 0 3.684116 -1.308914 2.421899 47 6 0 4.151148 -2.516539 1.909285 48 6 0 3.403347 -3.199296 0.954583 49 6 0 2.199943 -2.669487 0.499470 50 1 0 1.621127 -3.214295 -0.236599 51 1 0 3.754386 -4.146432 0.563320 52 1 0 5.091727 -2.926486 2.256872 53 1 0 4.260337 -0.775720 3.168275 54 1 0 2.101394 0.143587 2.393944 55 8 0 -0.492244 -0.843174 1.509408 56 1 0 -1.162395 -0.185158 -2.194054 57 8 0 -2.305936 1.819671 -1.634154 58 1 0 -1.413052 0.759698 1.185763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1882170 0.1350990 0.1013994 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2949.8152280561 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.96D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000567 0.000140 0.000723 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46878627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3140 1554. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3651 3393. Error on total polarization charges = 0.02363 SCF Done: E(RB3LYP) = -1267.99647485 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011027 -0.000031772 0.000001870 2 6 -0.000005692 -0.000003134 -0.000003357 3 1 0.000011750 -0.000000761 0.000002201 4 1 0.000005890 0.000000818 -0.000001598 5 1 0.000002201 -0.000000088 0.000007218 6 6 -0.000001259 0.000007532 -0.000015040 7 1 -0.000001263 0.000001081 0.000000426 8 1 -0.000000374 -0.000002622 0.000002822 9 1 0.000001442 -0.000000938 0.000007040 10 6 0.000016297 0.000031577 -0.000011922 11 1 -0.000000451 -0.000001377 0.000003794 12 1 0.000000365 -0.000006442 0.000003296 13 1 0.000001788 -0.000004660 0.000001502 14 7 -0.000002892 0.000026953 -0.000020749 15 6 -0.000031506 -0.000005386 -0.000015612 16 6 0.000015055 0.000000110 0.000061572 17 6 0.000006921 0.000047644 -0.000067803 18 6 -0.000012114 -0.000034865 0.000005895 19 6 -0.000005061 0.000000697 -0.000003181 20 6 0.000005610 -0.000005455 -0.000002267 21 6 -0.000008435 -0.000003511 -0.000004176 22 6 0.000015011 -0.000024733 0.000021720 23 1 -0.000002436 -0.000012213 0.000011307 24 1 0.000003057 -0.000001606 0.000002268 25 1 -0.000010881 0.000007313 -0.000002787 26 1 -0.000000817 -0.000000465 -0.000005295 27 1 0.000007945 0.000001295 0.000010749 28 7 -0.000065230 -0.000044952 -0.000062673 29 6 -0.000005863 0.000025741 0.000018430 30 6 0.000023748 -0.000031386 0.000022499 31 6 0.000013357 0.000009386 -0.000017664 32 6 -0.000011794 0.000009286 0.000016342 33 6 0.000013290 -0.000014747 0.000005735 34 6 -0.000001532 0.000005887 -0.000014030 35 6 0.000001023 0.000015660 0.000005641 36 1 -0.000007875 -0.000007930 -0.000000735 37 1 0.000008284 0.000003426 -0.000002703 38 1 -0.000000085 -0.000001704 0.000000395 39 1 0.000002252 -0.000001457 0.000000936 40 1 -0.000002061 -0.000003792 0.000003083 41 1 0.000007386 0.000010851 -0.000023522 42 1 0.000002302 -0.000016783 0.000014796 43 6 0.000051563 0.000029665 0.000046546 44 6 0.000083474 -0.000042724 -0.000072872 45 6 -0.000042272 0.000010005 0.000024875 46 6 0.000002050 0.000003793 0.000006305 47 6 -0.000008001 -0.000006377 0.000003100 48 6 -0.000012162 0.000010638 0.000008175 49 6 -0.000030287 0.000006081 0.000017774 50 1 -0.000002454 0.000004606 -0.000025136 51 1 0.000000494 -0.000002177 -0.000001185 52 1 0.000004333 -0.000002772 -0.000003599 53 1 -0.000003280 0.000006943 0.000001272 54 1 0.000002823 -0.000002933 -0.000000534 55 8 -0.000030819 0.000025880 -0.000018655 56 1 -0.000009880 0.000016318 -0.000009533 57 8 0.000001867 -0.000011632 0.000014239 58 1 0.000016227 0.000012205 0.000052803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083474 RMS 0.000019749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089236 RMS 0.000016431 Search for a local minimum. Step number 26 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.86D-06 DEPred=-2.15D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.2123D+00 3.0009D-01 Trust test= 1.33D+00 RLast= 1.00D-01 DXMaxT set to 7.21D-01 ITU= 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 0 0 0 Eigenvalues --- 0.00006 0.00141 0.00248 0.00352 0.00358 Eigenvalues --- 0.00407 0.00546 0.00753 0.00880 0.01114 Eigenvalues --- 0.01589 0.01634 0.01682 0.01850 0.02026 Eigenvalues --- 0.02220 0.02245 0.02267 0.02270 0.02278 Eigenvalues --- 0.02285 0.02290 0.02291 0.02293 0.02297 Eigenvalues --- 0.02298 0.02300 0.02301 0.02303 0.02305 Eigenvalues --- 0.02306 0.02308 0.02309 0.02310 0.02316 Eigenvalues --- 0.02317 0.02331 0.02359 0.02436 0.03197 Eigenvalues --- 0.03755 0.04502 0.04694 0.05203 0.05458 Eigenvalues --- 0.05526 0.05532 0.05597 0.05674 0.05692 Eigenvalues --- 0.05722 0.05875 0.06210 0.06550 0.06678 Eigenvalues --- 0.07003 0.07931 0.10706 0.14426 0.15312 Eigenvalues --- 0.15600 0.15790 0.15932 0.15952 0.15971 Eigenvalues --- 0.15993 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16015 Eigenvalues --- 0.16020 0.16036 0.16054 0.16075 0.16099 Eigenvalues --- 0.16163 0.21121 0.21451 0.21988 0.21995 Eigenvalues --- 0.21996 0.22015 0.22028 0.22182 0.22635 Eigenvalues --- 0.23343 0.23395 0.23493 0.23796 0.24358 Eigenvalues --- 0.24851 0.24944 0.25613 0.26306 0.27501 Eigenvalues --- 0.29295 0.29384 0.29454 0.29776 0.30166 Eigenvalues --- 0.32054 0.32949 0.33627 0.33905 0.34370 Eigenvalues --- 0.34670 0.35025 0.35062 0.35079 0.35120 Eigenvalues --- 0.35154 0.35183 0.35208 0.35238 0.35419 Eigenvalues --- 0.35810 0.35897 0.35944 0.35953 0.35969 Eigenvalues --- 0.35971 0.35983 0.35987 0.36006 0.36009 Eigenvalues --- 0.36011 0.36018 0.36034 0.36052 0.36222 Eigenvalues --- 0.36891 0.37266 0.38985 0.40939 0.43456 Eigenvalues --- 0.43566 0.43591 0.43627 0.43762 0.43922 Eigenvalues --- 0.45270 0.47469 0.47680 0.47952 0.47979 Eigenvalues --- 0.48096 0.48160 0.48346 0.48392 0.48540 Eigenvalues --- 0.48569 0.48828 0.50974 0.55408 0.59797 Eigenvalues --- 0.75387 0.91526 0.95569 Eigenvalue 1 is 6.32D-05 Eigenvector: D95 D93 D94 D91 D92 1 0.30718 0.30420 0.28509 0.28475 0.28211 D90 D85 D84 D83 D120 1 0.26266 -0.25375 -0.25119 -0.23438 -0.20325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.45383287D-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: 2.06467 -0.84862 0.32610 0.02420 -0.56635 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03445489 RMS(Int)= 0.00025294 Iteration 2 RMS(Cart)= 0.00079601 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90232 0.00000 -0.00006 -0.00007 -0.00014 2.90218 R2 2.89857 0.00001 0.00001 0.00009 0.00010 2.89867 R3 2.90428 0.00002 -0.00009 0.00009 -0.00000 2.90428 R4 2.80794 -0.00002 0.00016 -0.00013 0.00003 2.80797 R5 2.05795 0.00001 -0.00007 0.00005 -0.00002 2.05792 R6 2.06384 -0.00000 0.00002 -0.00001 0.00001 2.06385 R7 2.06360 0.00000 -0.00002 0.00001 -0.00001 2.06359 R8 2.06512 0.00000 0.00001 0.00000 0.00001 2.06513 R9 2.06457 0.00000 -0.00001 0.00001 0.00000 2.06457 R10 2.06136 -0.00000 0.00000 -0.00000 0.00000 2.06136 R11 2.06418 -0.00000 0.00001 -0.00001 0.00001 2.06419 R12 2.06399 -0.00000 0.00003 -0.00002 0.00001 2.06401 R13 2.05864 -0.00000 0.00001 0.00002 0.00003 2.05867 R14 2.53485 -0.00000 -0.00003 -0.00004 -0.00007 2.53478 R15 1.92393 -0.00004 0.00004 -0.00005 -0.00000 1.92393 R16 2.93724 0.00002 0.00007 0.00015 0.00021 2.93745 R17 2.32895 -0.00000 -0.00006 -0.00001 -0.00007 2.32887 R18 2.89341 0.00003 0.00001 0.00015 0.00016 2.89357 R19 2.81151 -0.00002 0.00040 -0.00012 0.00027 2.81178 R20 2.05694 -0.00001 0.00000 -0.00006 -0.00006 2.05688 R21 2.63435 -0.00004 0.00023 -0.00008 0.00015 2.63450 R22 2.64135 0.00002 -0.00020 0.00005 -0.00015 2.64120 R23 2.63297 0.00001 -0.00004 0.00000 -0.00004 2.63293 R24 2.04462 0.00000 0.00001 0.00002 0.00002 2.04464 R25 2.62644 0.00001 0.00007 0.00003 0.00010 2.62654 R26 2.04758 0.00000 -0.00000 0.00001 0.00001 2.04759 R27 2.63191 0.00001 -0.00008 0.00002 -0.00006 2.63184 R28 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R29 2.62619 0.00000 0.00006 0.00002 0.00008 2.62628 R30 2.04767 0.00000 0.00000 0.00000 0.00000 2.04767 R31 2.04736 0.00002 -0.00000 0.00006 0.00006 2.04742 R32 2.79390 0.00003 -0.00182 0.00010 -0.00173 2.79217 R33 2.57191 -0.00003 -0.00033 -0.00014 -0.00047 2.57144 R34 2.86896 0.00001 0.00076 0.00006 0.00082 2.86978 R35 2.05702 -0.00001 -0.00032 0.00002 -0.00030 2.05672 R36 2.06003 -0.00000 0.00021 -0.00003 0.00018 2.06021 R37 2.63928 -0.00000 0.00074 -0.00001 0.00072 2.64000 R38 2.63451 0.00001 -0.00079 0.00003 -0.00076 2.63374 R39 2.62856 0.00002 -0.00062 0.00005 -0.00057 2.62799 R40 2.04983 0.00000 0.00018 0.00001 0.00019 2.05001 R41 2.63103 -0.00001 0.00054 -0.00003 0.00051 2.63155 R42 2.04771 0.00000 0.00001 0.00000 0.00001 2.04772 R43 2.62948 0.00001 -0.00063 0.00002 -0.00061 2.62887 R44 2.04732 0.00000 -0.00000 0.00000 -0.00000 2.04732 R45 2.63130 -0.00001 0.00072 -0.00004 0.00069 2.63199 R46 2.04780 -0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.04536 -0.00000 -0.00017 -0.00001 -0.00018 2.04518 R48 2.84123 0.00000 0.00101 -0.00013 0.00088 2.84211 R49 2.33625 0.00004 -0.00028 0.00012 -0.00015 2.33610 R50 2.63814 0.00005 -0.00059 0.00019 -0.00040 2.63774 R51 2.63774 -0.00002 0.00021 -0.00007 0.00015 2.63789 R52 2.62666 -0.00000 0.00045 -0.00002 0.00042 2.62709 R53 2.04665 -0.00000 0.00010 -0.00003 0.00007 2.04673 R54 2.63158 0.00001 -0.00027 0.00001 -0.00026 2.63131 R55 2.04702 0.00000 0.00000 0.00001 0.00001 2.04703 R56 2.62993 0.00000 0.00016 0.00000 0.00017 2.63009 R57 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R58 2.62937 0.00000 -0.00001 -0.00001 -0.00001 2.62936 R59 2.04700 0.00000 0.00000 0.00001 0.00001 2.04701 R60 2.04723 0.00001 0.00024 0.00004 0.00028 2.04751 A1 1.91382 0.00001 -0.00006 0.00015 0.00009 1.91391 A2 1.93052 -0.00001 0.00020 -0.00013 0.00007 1.93059 A3 1.92690 -0.00000 0.00013 -0.00020 -0.00007 1.92683 A4 1.91468 -0.00000 0.00000 0.00006 0.00006 1.91475 A5 1.85124 -0.00000 -0.00008 0.00014 0.00006 1.85130 A6 1.92509 0.00001 -0.00020 -0.00002 -0.00022 1.92487 A7 1.93979 -0.00000 0.00006 0.00003 0.00010 1.93989 A8 1.91308 -0.00000 -0.00007 -0.00007 -0.00014 1.91294 A9 1.93150 0.00001 -0.00002 0.00008 0.00006 1.93156 A10 1.89421 -0.00000 0.00008 -0.00004 0.00005 1.89425 A11 1.89825 -0.00000 -0.00014 0.00000 -0.00014 1.89811 A12 1.88580 -0.00000 0.00010 -0.00001 0.00008 1.88588 A13 1.93877 0.00000 0.00001 0.00004 0.00004 1.93882 A14 1.93838 -0.00000 0.00003 0.00000 0.00004 1.93842 A15 1.91754 0.00000 -0.00006 0.00000 -0.00005 1.91749 A16 1.89388 -0.00000 0.00001 -0.00002 -0.00001 1.89387 A17 1.88593 0.00000 -0.00008 0.00002 -0.00005 1.88588 A18 1.88778 -0.00000 0.00008 -0.00005 0.00003 1.88782 A19 1.93119 -0.00000 -0.00001 -0.00005 -0.00006 1.93113 A20 1.91574 -0.00001 0.00016 -0.00006 0.00010 1.91584 A21 1.93789 -0.00000 0.00002 0.00000 0.00002 1.93791 A22 1.88626 0.00000 0.00001 0.00004 0.00005 1.88631 A23 1.89822 0.00000 -0.00007 0.00001 -0.00006 1.89816 A24 1.89336 0.00001 -0.00012 0.00007 -0.00005 1.89331 A25 2.21190 0.00000 -0.00012 -0.00013 -0.00025 2.21166 A26 2.05784 -0.00000 -0.00009 0.00011 0.00002 2.05786 A27 2.00758 0.00000 0.00015 0.00012 0.00026 2.00784 A28 2.04109 0.00005 0.00018 0.00042 0.00060 2.04169 A29 2.18248 -0.00002 0.00006 -0.00018 -0.00013 2.18236 A30 2.05953 -0.00003 -0.00025 -0.00024 -0.00049 2.05904 A31 1.98373 0.00007 -0.00064 0.00033 -0.00032 1.98342 A32 2.02662 0.00002 0.00072 0.00070 0.00142 2.02804 A33 1.77824 -0.00002 -0.00056 -0.00025 -0.00081 1.77743 A34 1.97374 -0.00009 -0.00032 -0.00075 -0.00106 1.97268 A35 1.85072 -0.00001 0.00106 -0.00020 0.00087 1.85158 A36 1.82092 0.00003 -0.00017 0.00011 -0.00006 1.82086 A37 2.13659 0.00006 -0.00045 0.00041 -0.00005 2.13654 A38 2.07591 -0.00008 0.00051 -0.00045 0.00006 2.07597 A39 2.06791 0.00002 -0.00006 0.00010 0.00004 2.06796 A40 2.10694 -0.00001 -0.00005 -0.00006 -0.00011 2.10684 A41 2.10136 -0.00001 0.00020 -0.00005 0.00015 2.10152 A42 2.07487 0.00001 -0.00016 0.00011 -0.00005 2.07482 A43 2.10059 0.00000 0.00004 0.00001 0.00006 2.10065 A44 2.08538 0.00000 -0.00006 0.00004 -0.00002 2.08535 A45 2.09721 -0.00000 0.00002 -0.00005 -0.00004 2.09717 A46 2.08307 0.00000 -0.00003 0.00003 0.00000 2.08308 A47 2.10055 -0.00001 0.00009 -0.00011 -0.00002 2.10053 A48 2.09956 0.00001 -0.00006 0.00008 0.00002 2.09957 A49 2.09747 -0.00001 -0.00002 -0.00003 -0.00005 2.09742 A50 2.09729 0.00001 0.00001 0.00007 0.00008 2.09737 A51 2.08841 -0.00000 0.00002 -0.00004 -0.00003 2.08839 A52 2.11024 -0.00001 0.00010 -0.00005 0.00005 2.11030 A53 2.09230 0.00000 -0.00018 0.00001 -0.00017 2.09213 A54 2.08064 0.00001 0.00008 0.00004 0.00012 2.08075 A55 2.05277 -0.00004 0.00083 0.00004 0.00084 2.05360 A56 2.10320 -0.00005 0.00054 -0.00001 0.00050 2.10371 A57 2.12711 0.00008 -0.00146 -0.00004 -0.00153 2.12558 A58 2.02902 0.00004 0.00074 0.00020 0.00093 2.02996 A59 1.91743 -0.00003 -0.00193 -0.00029 -0.00222 1.91521 A60 1.85650 0.00000 0.00187 0.00022 0.00208 1.85858 A61 1.90241 0.00002 -0.00155 0.00035 -0.00120 1.90121 A62 1.89990 -0.00004 0.00123 -0.00032 0.00090 1.90081 A63 1.84991 -0.00000 -0.00030 -0.00022 -0.00051 1.84940 A64 2.06845 0.00003 -0.00298 0.00016 -0.00283 2.06562 A65 2.14140 -0.00003 0.00323 -0.00016 0.00307 2.14447 A66 2.07238 -0.00000 -0.00008 -0.00001 -0.00009 2.07229 A67 2.10833 -0.00000 0.00009 -0.00003 0.00006 2.10839 A68 2.08769 0.00001 0.00006 0.00007 0.00013 2.08782 A69 2.08715 -0.00000 -0.00015 -0.00004 -0.00019 2.08696 A70 2.09594 0.00000 0.00004 0.00003 0.00007 2.09600 A71 2.09012 -0.00000 0.00000 -0.00001 -0.00001 2.09012 A72 2.09709 -0.00000 -0.00004 -0.00001 -0.00006 2.09703 A73 2.08524 -0.00000 -0.00019 -0.00001 -0.00020 2.08504 A74 2.09897 0.00000 0.00001 0.00001 0.00002 2.09898 A75 2.09896 0.00000 0.00018 0.00000 0.00018 2.09915 A76 2.09983 -0.00000 0.00022 -0.00001 0.00021 2.10004 A77 2.09542 0.00000 0.00000 0.00002 0.00002 2.09544 A78 2.08794 -0.00000 -0.00023 -0.00001 -0.00023 2.08771 A79 2.10465 0.00000 -0.00008 0.00003 -0.00005 2.10460 A80 2.09557 -0.00000 0.00037 -0.00002 0.00035 2.09592 A81 2.08292 -0.00000 -0.00029 -0.00001 -0.00030 2.08262 A82 2.08520 0.00003 -0.00056 -0.00014 -0.00070 2.08450 A83 2.12755 -0.00001 0.00062 0.00008 0.00070 2.12825 A84 2.07040 -0.00002 -0.00005 0.00006 0.00001 2.07042 A85 2.07279 -0.00003 0.00154 -0.00035 0.00120 2.07399 A86 2.11911 0.00004 -0.00191 0.00043 -0.00148 2.11763 A87 2.08641 -0.00001 0.00046 -0.00008 0.00038 2.08679 A88 2.09803 0.00001 -0.00034 0.00008 -0.00027 2.09776 A89 2.08877 -0.00000 0.00076 -0.00008 0.00068 2.08946 A90 2.09637 -0.00000 -0.00042 0.00000 -0.00042 2.09596 A91 2.09623 -0.00000 0.00017 -0.00005 0.00013 2.09636 A92 2.09013 -0.00000 -0.00018 -0.00002 -0.00020 2.08993 A93 2.09680 0.00001 0.00001 0.00006 0.00008 2.09688 A94 2.09180 -0.00000 -0.00001 -0.00004 -0.00005 2.09175 A95 2.09583 0.00001 -0.00007 0.00009 0.00002 2.09585 A96 2.09554 -0.00001 0.00008 -0.00006 0.00003 2.09557 A97 2.09706 0.00001 -0.00000 0.00010 0.00010 2.09716 A98 2.09741 -0.00001 0.00000 -0.00003 -0.00003 2.09738 A99 2.08871 -0.00001 0.00000 -0.00007 -0.00006 2.08865 A100 2.09653 0.00000 -0.00025 -0.00002 -0.00027 2.09627 A101 2.10028 -0.00000 0.00004 0.00000 0.00004 2.10032 A102 2.08615 0.00000 0.00023 0.00001 0.00024 2.08639 D1 3.10677 0.00000 0.00176 -0.00077 0.00100 3.10777 D2 -1.08259 -0.00000 0.00186 -0.00083 0.00102 -1.08157 D3 0.99562 -0.00000 0.00192 -0.00085 0.00107 0.99670 D4 -1.06251 -0.00000 0.00185 -0.00067 0.00118 -1.06133 D5 1.03132 -0.00000 0.00195 -0.00074 0.00121 1.03253 D6 3.10953 -0.00000 0.00201 -0.00075 0.00126 3.11079 D7 1.07322 -0.00000 0.00182 -0.00091 0.00090 1.07412 D8 -3.11614 -0.00000 0.00192 -0.00098 0.00093 -3.11521 D9 -1.03793 -0.00000 0.00198 -0.00099 0.00098 -1.03695 D10 -3.13317 -0.00000 0.00103 -0.00051 0.00052 -3.13266 D11 -1.02359 -0.00000 0.00107 -0.00050 0.00056 -1.02303 D12 1.06424 -0.00000 0.00116 -0.00056 0.00059 1.06483 D13 1.02658 0.00000 0.00082 -0.00049 0.00033 1.02691 D14 3.13616 0.00000 0.00086 -0.00048 0.00038 3.13654 D15 -1.05920 -0.00000 0.00095 -0.00054 0.00041 -1.05879 D16 -1.05245 -0.00000 0.00110 -0.00058 0.00052 -1.05193 D17 1.05713 -0.00000 0.00114 -0.00058 0.00057 1.05769 D18 -3.13823 -0.00001 0.00123 -0.00064 0.00060 -3.13763 D19 -3.11425 -0.00000 -0.00041 -0.00019 -0.00059 -3.11484 D20 -1.03398 -0.00000 -0.00030 -0.00021 -0.00051 -1.03449 D21 1.05932 -0.00000 -0.00033 -0.00016 -0.00049 1.05883 D22 -1.00085 0.00000 -0.00035 -0.00004 -0.00039 -1.00125 D23 1.07941 0.00000 -0.00024 -0.00007 -0.00031 1.07911 D24 -3.11047 0.00000 -0.00027 -0.00002 -0.00029 -3.11076 D25 1.03215 0.00000 -0.00057 0.00016 -0.00040 1.03175 D26 3.11242 0.00000 -0.00046 0.00014 -0.00032 3.11210 D27 -1.07746 0.00000 -0.00049 0.00018 -0.00030 -1.07776 D28 -1.07126 0.00000 0.00258 -0.00040 0.00218 -1.06908 D29 2.19288 -0.00001 0.00321 -0.00149 0.00173 2.19461 D30 3.13982 -0.00000 0.00263 -0.00055 0.00207 -3.14129 D31 0.12078 -0.00001 0.00326 -0.00164 0.00162 0.12239 D32 1.06765 -0.00000 0.00278 -0.00070 0.00207 1.06972 D33 -1.95140 -0.00001 0.00341 -0.00179 0.00162 -1.94978 D34 -3.09616 0.00000 0.00018 0.00002 0.00020 -3.09596 D35 0.03137 0.00001 -0.00101 0.00024 -0.00077 0.03060 D36 -0.07407 0.00001 -0.00045 0.00108 0.00063 -0.07344 D37 3.05345 0.00002 -0.00164 0.00130 -0.00034 3.05311 D38 1.41561 -0.00001 -0.00116 -0.00008 -0.00124 1.41437 D39 -0.91888 0.00002 -0.00075 -0.00003 -0.00078 -0.91966 D40 -2.88477 -0.00000 -0.00051 -0.00031 -0.00082 -2.88559 D41 -1.71294 -0.00001 -0.00007 -0.00028 -0.00035 -1.71328 D42 2.23576 0.00002 0.00035 -0.00023 0.00011 2.23587 D43 0.26987 -0.00001 0.00059 -0.00051 0.00007 0.26995 D44 0.04366 -0.00001 0.00731 -0.00132 0.00598 0.04965 D45 3.10414 -0.00001 0.00728 -0.00047 0.00680 3.11095 D46 2.40282 0.00001 0.00740 -0.00071 0.00669 2.40951 D47 -0.81988 0.00001 0.00737 0.00014 0.00751 -0.81237 D48 -1.89531 -0.00001 0.00766 -0.00107 0.00659 -1.88871 D49 1.16518 -0.00001 0.00763 -0.00022 0.00741 1.17259 D50 -1.76932 -0.00000 -0.01504 -0.00061 -0.01566 -1.78498 D51 1.38780 -0.00001 -0.00502 -0.00045 -0.00546 1.38234 D52 2.17488 -0.00004 -0.01448 -0.00104 -0.01553 2.15935 D53 -0.95118 -0.00004 -0.00446 -0.00088 -0.00533 -0.95651 D54 0.17187 -0.00001 -0.01549 -0.00052 -0.01601 0.15586 D55 -2.95419 -0.00001 -0.00547 -0.00035 -0.00582 -2.96000 D56 3.07479 0.00000 0.00017 0.00052 0.00068 3.07547 D57 -0.07116 0.00000 -0.00012 0.00070 0.00058 -0.07058 D58 0.01395 0.00000 0.00017 -0.00030 -0.00013 0.01382 D59 -3.13200 0.00000 -0.00011 -0.00012 -0.00023 -3.13223 D60 -3.08207 -0.00001 0.00005 -0.00058 -0.00052 -3.08259 D61 0.05850 -0.00000 0.00012 -0.00027 -0.00015 0.05835 D62 -0.01837 -0.00000 0.00001 0.00025 0.00026 -0.01811 D63 3.12220 0.00000 0.00007 0.00056 0.00063 3.12284 D64 -0.00127 -0.00000 -0.00019 0.00016 -0.00003 -0.00130 D65 3.13643 -0.00000 -0.00025 0.00007 -0.00018 3.13625 D66 -3.13857 -0.00000 0.00009 -0.00002 0.00006 -3.13850 D67 -0.00087 -0.00000 0.00003 -0.00011 -0.00008 -0.00095 D68 -0.00731 -0.00000 0.00004 0.00004 0.00007 -0.00724 D69 3.13771 -0.00000 0.00013 -0.00016 -0.00002 3.13769 D70 3.13820 -0.00000 0.00009 0.00012 0.00022 3.13842 D71 0.00004 -0.00000 0.00019 -0.00007 0.00012 0.00016 D72 0.00294 0.00000 0.00014 -0.00008 0.00005 0.00300 D73 -3.13272 0.00000 -0.00027 -0.00005 -0.00032 -3.13304 D74 3.14111 0.00000 0.00004 0.00011 0.00015 3.14126 D75 0.00544 0.00000 -0.00036 0.00014 -0.00022 0.00522 D76 0.01008 -0.00000 -0.00016 -0.00006 -0.00022 0.00986 D77 -3.13049 -0.00000 -0.00023 -0.00037 -0.00059 -3.13109 D78 -3.13741 -0.00000 0.00024 -0.00009 0.00015 -3.13726 D79 0.00520 -0.00000 0.00018 -0.00040 -0.00022 0.00498 D80 1.94755 -0.00002 -0.03033 -0.00049 -0.03083 1.91672 D81 -2.16545 0.00001 -0.03349 -0.00010 -0.03360 -2.19905 D82 -0.17066 -0.00001 -0.03379 -0.00038 -0.03418 -0.20484 D83 -1.20980 -0.00003 -0.04049 -0.00066 -0.04114 -1.25095 D84 0.96038 0.00001 -0.04365 -0.00027 -0.04392 0.91647 D85 2.95517 -0.00001 -0.04395 -0.00055 -0.04450 2.91068 D86 2.93379 -0.00003 0.00860 -0.00166 0.00694 2.94074 D87 -0.19953 -0.00003 0.00697 -0.00205 0.00492 -0.19460 D88 -0.19159 -0.00003 0.01904 -0.00149 0.01755 -0.17405 D89 2.95827 -0.00003 0.01741 -0.00188 0.01553 2.97380 D90 2.65511 0.00001 0.04821 0.00029 0.04849 2.70360 D91 -0.53423 0.00000 0.05233 -0.00001 0.05231 -0.48192 D92 0.47724 0.00000 0.05155 0.00023 0.05178 0.52902 D93 -2.71211 -0.00001 0.05567 -0.00007 0.05560 -2.65651 D94 -1.53307 0.00001 0.05208 0.00046 0.05255 -1.48053 D95 1.56077 0.00001 0.05620 0.00017 0.05637 1.61714 D96 3.08973 -0.00001 0.00373 -0.00020 0.00351 3.09324 D97 -0.05702 -0.00001 0.00386 -0.00033 0.00353 -0.05349 D98 -0.00603 -0.00000 -0.00033 0.00009 -0.00024 -0.00627 D99 3.13041 0.00000 -0.00020 -0.00004 -0.00023 3.13018 D100 -3.09194 0.00001 -0.00335 0.00036 -0.00301 -3.09495 D101 0.06003 0.00001 -0.00280 0.00043 -0.00237 0.05766 D102 0.00180 0.00000 0.00069 0.00007 0.00076 0.00255 D103 -3.12942 0.00000 0.00125 0.00014 0.00139 -3.12803 D104 0.00549 -0.00000 -0.00012 -0.00022 -0.00034 0.00516 D105 3.13786 0.00000 -0.00007 -0.00006 -0.00014 3.13772 D106 -3.13095 -0.00000 -0.00025 -0.00009 -0.00035 -3.13130 D107 0.00142 -0.00000 -0.00021 0.00006 -0.00015 0.00126 D108 -0.00063 0.00000 0.00021 0.00019 0.00040 -0.00023 D109 3.13538 0.00000 0.00015 0.00009 0.00024 3.13562 D110 -3.13295 -0.00000 0.00017 0.00003 0.00020 -3.13275 D111 0.00305 -0.00000 0.00010 -0.00006 0.00004 0.00309 D112 -0.00358 -0.00000 0.00014 -0.00003 0.00011 -0.00347 D113 3.13784 0.00000 -0.00069 0.00007 -0.00062 3.13722 D114 -3.13959 0.00000 0.00021 0.00007 0.00027 -3.13931 D115 0.00184 0.00000 -0.00062 0.00016 -0.00046 0.00138 D116 0.00299 -0.00000 -0.00060 -0.00010 -0.00070 0.00229 D117 3.13428 -0.00000 -0.00115 -0.00017 -0.00133 3.13296 D118 -3.13843 -0.00000 0.00023 -0.00020 0.00003 -3.13840 D119 -0.00714 -0.00000 -0.00033 -0.00027 -0.00060 -0.00774 D120 2.09719 -0.00002 -0.03487 -0.00001 -0.03488 2.06232 D121 -1.15082 -0.00002 -0.03385 0.00009 -0.03376 -1.18458 D122 -1.05240 -0.00002 -0.03329 0.00037 -0.03292 -1.08532 D123 1.98278 -0.00003 -0.03227 0.00046 -0.03181 1.95097 D124 3.06116 0.00000 -0.00021 0.00028 0.00008 3.06124 D125 -0.08403 -0.00000 0.00011 0.00018 0.00029 -0.08374 D126 0.02395 0.00001 -0.00106 0.00016 -0.00090 0.02305 D127 -3.12124 0.00000 -0.00074 0.00005 -0.00069 -3.12193 D128 -3.04176 0.00000 -0.00095 -0.00014 -0.00108 -3.04285 D129 0.07729 -0.00001 0.00003 -0.00051 -0.00049 0.07681 D130 -0.00741 -0.00001 0.00014 -0.00005 0.00009 -0.00732 D131 3.11165 -0.00001 0.00112 -0.00043 0.00069 3.11234 D132 -0.02137 -0.00000 0.00113 -0.00013 0.00101 -0.02036 D133 3.12690 -0.00000 0.00066 -0.00005 0.00061 3.12751 D134 3.12384 0.00000 0.00082 -0.00002 0.00080 3.12464 D135 -0.01108 0.00000 0.00034 0.00005 0.00040 -0.01068 D136 0.00211 -0.00000 -0.00029 -0.00001 -0.00030 0.00181 D137 -3.13349 0.00000 -0.00048 0.00001 -0.00047 -3.13396 D138 3.13700 -0.00000 0.00018 -0.00008 0.00010 3.13711 D139 0.00140 -0.00000 -0.00001 -0.00006 -0.00007 0.00133 D140 0.01443 0.00000 -0.00061 0.00011 -0.00050 0.01393 D141 -3.12545 0.00000 -0.00068 0.00010 -0.00058 -3.12602 D142 -3.13315 -0.00000 -0.00042 0.00009 -0.00033 -3.13348 D143 0.01016 0.00000 -0.00049 0.00008 -0.00041 0.00975 D144 -0.01175 0.00000 0.00068 -0.00008 0.00061 -0.01114 D145 -3.13099 0.00001 -0.00028 0.00029 0.00002 -3.13097 D146 3.12814 -0.00000 0.00075 -0.00007 0.00068 3.12882 D147 0.00890 0.00001 -0.00021 0.00030 0.00009 0.00899 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.202392 0.001800 NO RMS Displacement 0.034637 0.001200 NO Predicted change in Energy=-3.879759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300928 2.716472 1.191949 2 6 0 -1.594351 3.948503 0.607626 3 1 0 -1.764479 4.027025 -0.465139 4 1 0 -1.977200 4.852121 1.086870 5 1 0 -0.518809 3.898566 0.789797 6 6 0 -1.999642 2.612020 2.692347 7 1 0 -2.484758 1.736392 3.130745 8 1 0 -0.924561 2.539673 2.872848 9 1 0 -2.372103 3.498313 3.207769 10 6 0 -3.819371 2.809200 0.973489 11 1 0 -4.325065 1.946341 1.412710 12 1 0 -4.207375 3.710144 1.453808 13 1 0 -4.059712 2.853091 -0.088165 14 7 0 -1.767004 1.473293 0.577642 15 6 0 -1.809637 1.137833 -0.720379 16 6 0 -1.234606 -0.253186 -1.108529 17 6 0 -2.207812 -1.409824 -0.864273 18 6 0 -3.505627 -1.208405 -0.396651 19 6 0 -4.387340 -2.278680 -0.261222 20 6 0 -3.984622 -3.566911 -0.593062 21 6 0 -2.693341 -3.776721 -1.070781 22 6 0 -1.817477 -2.706665 -1.209673 23 1 0 -0.819747 -2.886069 -1.592046 24 1 0 -2.368047 -4.774382 -1.340969 25 1 0 -4.669124 -4.399541 -0.484296 26 1 0 -5.389934 -2.100096 0.108865 27 1 0 -3.843320 -0.216037 -0.128616 28 7 0 0.147130 -0.546542 -0.640887 29 6 0 1.242729 -0.436052 -1.626088 30 6 0 2.202443 0.725744 -1.437940 31 6 0 3.496903 0.606476 -1.949639 32 6 0 4.399294 1.660529 -1.856745 33 6 0 4.020687 2.851752 -1.242863 34 6 0 2.735356 2.976559 -0.725551 35 6 0 1.832202 1.920857 -0.823873 36 1 0 0.839004 2.032566 -0.408696 37 1 0 2.431826 3.897754 -0.242259 38 1 0 4.723228 3.672705 -1.164055 39 1 0 5.400304 1.548283 -2.256227 40 1 0 3.803807 -0.321122 -2.421024 41 1 0 1.811455 -1.363730 -1.648800 42 1 0 0.770935 -0.349565 -2.605122 43 6 0 0.374861 -0.931865 0.644140 44 6 0 1.726169 -1.470673 1.025717 45 6 0 2.479116 -0.785075 1.980376 46 6 0 3.688321 -1.307886 2.424372 47 6 0 4.142116 -2.530446 1.936230 48 6 0 3.383272 -3.227516 1.000646 49 6 0 2.181785 -2.697692 0.540534 50 1 0 1.594147 -3.253449 -0.180424 51 1 0 3.724275 -4.185845 0.628202 52 1 0 5.081028 -2.940790 2.287825 53 1 0 4.273089 -0.763320 3.155745 54 1 0 2.118904 0.158286 2.372015 55 8 0 -0.500868 -0.859215 1.513642 56 1 0 -1.139616 -0.161976 -2.188989 57 8 0 -2.280939 1.839297 -1.617374 58 1 0 -1.417580 0.746650 1.199264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1869437 0.1349693 0.1016088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2948.4978428194 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.74D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001988 0.000383 0.000232 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46334700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3072 1583. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3768 795. Error on total polarization charges = 0.02369 SCF Done: E(RB3LYP) = -1267.99648266 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000923 -0.000051898 -0.000016719 2 6 -0.000020671 0.000025769 0.000029981 3 1 -0.000003046 -0.000002803 -0.000004223 4 1 0.000005866 0.000002895 0.000005740 5 1 0.000001640 -0.000014951 0.000008258 6 6 0.000022637 0.000009580 -0.000017824 7 1 0.000000560 0.000003130 0.000001060 8 1 0.000003349 -0.000003573 0.000002330 9 1 0.000002459 -0.000002704 0.000011309 10 6 0.000011803 0.000037834 -0.000021628 11 1 -0.000003590 0.000000411 0.000004863 12 1 0.000000850 -0.000011498 0.000004201 13 1 -0.000004269 -0.000009922 0.000009056 14 7 -0.000020002 -0.000006039 -0.000014452 15 6 -0.000067774 -0.000032029 -0.000010129 16 6 0.000020169 0.000002729 0.000108390 17 6 -0.000019451 0.000077341 -0.000110094 18 6 -0.000009509 -0.000076556 0.000043559 19 6 -0.000000096 -0.000014745 -0.000025365 20 6 0.000000902 0.000019514 0.000001335 21 6 -0.000005820 -0.000002284 0.000023286 22 6 0.000030554 -0.000057624 0.000006488 23 1 0.000010151 -0.000031703 -0.000024252 24 1 0.000007018 0.000003034 0.000001050 25 1 -0.000013700 0.000008364 -0.000000430 26 1 0.000001152 -0.000002368 -0.000003500 27 1 0.000013177 0.000004049 0.000025374 28 7 -0.000093679 -0.000103106 -0.000112627 29 6 -0.000034146 0.000096149 0.000072435 30 6 0.000103530 -0.000047943 0.000032517 31 6 0.000017924 0.000018952 -0.000005324 32 6 -0.000012520 0.000010715 0.000010128 33 6 0.000011889 -0.000016551 -0.000000002 34 6 -0.000018587 0.000004987 -0.000014053 35 6 -0.000020596 0.000006894 -0.000007598 36 1 0.000017944 0.000018245 -0.000020017 37 1 0.000010835 0.000007166 -0.000010076 38 1 0.000001729 -0.000002287 -0.000001731 39 1 0.000004891 0.000000213 0.000000714 40 1 -0.000001238 0.000014139 0.000004713 41 1 0.000003879 -0.000010071 -0.000020619 42 1 -0.000004326 -0.000016380 -0.000001925 43 6 -0.000025571 0.000125350 0.000081806 44 6 0.000083868 -0.000066583 -0.000119827 45 6 -0.000056379 -0.000019800 0.000051778 46 6 0.000015151 0.000029192 0.000002623 47 6 0.000007058 -0.000018326 -0.000010909 48 6 -0.000037208 0.000010680 0.000019207 49 6 -0.000052930 0.000022555 -0.000019598 50 1 0.000005577 0.000044276 -0.000015458 51 1 0.000001455 -0.000002285 -0.000000426 52 1 0.000006371 -0.000001650 -0.000006295 53 1 -0.000004422 0.000004794 -0.000002482 54 1 0.000005376 -0.000009519 -0.000003615 55 8 0.000011392 0.000005429 -0.000027523 56 1 0.000019308 0.000023250 0.000020248 57 8 0.000030907 -0.000019957 0.000000463 58 1 0.000039081 0.000017519 0.000065810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125350 RMS 0.000034252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323448 RMS 0.000039775 Search for a local minimum. Step number 27 out of a maximum of 319 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 16 17 18 19 20 21 22 23 24 25 26 27 DE= -7.81D-06 DEPred=-3.88D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.2123D+00 5.3655D-01 Trust test= 2.01D+00 RLast= 1.79D-01 DXMaxT set to 7.21D-01 ITU= 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 0 0 0 Eigenvalues --- -1.61909 -0.00042 0.00000 0.00065 0.00260 Eigenvalues --- 0.00355 0.00371 0.00416 0.00762 0.00876 Eigenvalues --- 0.01225 0.01546 0.01635 0.01766 0.01859 Eigenvalues --- 0.01993 0.02208 0.02229 0.02268 0.02270 Eigenvalues --- 0.02276 0.02286 0.02290 0.02291 0.02293 Eigenvalues --- 0.02294 0.02298 0.02300 0.02300 0.02304 Eigenvalues --- 0.02306 0.02306 0.02307 0.02309 0.02311 Eigenvalues --- 0.02313 0.02317 0.02332 0.02357 0.02433 Eigenvalues --- 0.03182 0.04187 0.04555 0.04789 0.05244 Eigenvalues --- 0.05494 0.05517 0.05531 0.05617 0.05683 Eigenvalues --- 0.05698 0.05702 0.06110 0.06356 0.06616 Eigenvalues --- 0.06998 0.07105 0.08265 0.10789 0.14800 Eigenvalues --- 0.15207 0.15431 0.15802 0.15876 0.15909 Eigenvalues --- 0.15958 0.15988 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16011 0.16023 0.16032 0.16039 0.16084 Eigenvalues --- 0.16148 0.16811 0.19964 0.21305 0.21851 Eigenvalues --- 0.21990 0.21993 0.22010 0.22050 0.22122 Eigenvalues --- 0.22381 0.23319 0.23421 0.23481 0.23887 Eigenvalues --- 0.24397 0.24824 0.25151 0.25955 0.26184 Eigenvalues --- 0.27792 0.28472 0.29285 0.29382 0.29750 Eigenvalues --- 0.30225 0.31714 0.32959 0.33668 0.34226 Eigenvalues --- 0.34399 0.34918 0.35037 0.35060 0.35075 Eigenvalues --- 0.35147 0.35181 0.35205 0.35230 0.35240 Eigenvalues --- 0.35784 0.35812 0.35899 0.35949 0.35963 Eigenvalues --- 0.35969 0.35977 0.35985 0.36002 0.36008 Eigenvalues --- 0.36011 0.36014 0.36027 0.36039 0.36133 Eigenvalues --- 0.36366 0.37062 0.38520 0.39491 0.42617 Eigenvalues --- 0.43364 0.43568 0.43597 0.43633 0.43776 Eigenvalues --- 0.44273 0.46101 0.47108 0.47697 0.47913 Eigenvalues --- 0.47983 0.48054 0.48242 0.48324 0.48378 Eigenvalues --- 0.48548 0.48580 0.50513 0.55175 0.58930 Eigenvalues --- 0.62828 0.91448 0.94428 Eigenvalue 3 is 2.62D-06 Eigenvector: D120 D121 D84 D85 D88 1 0.30880 0.29435 0.27399 0.26954 -0.26638 D83 D122 D123 D89 D54 1 0.25666 0.24805 0.23360 -0.20355 0.19122 Use linear search instead of GDIIS. RFO step: Lambda=-1.61909028D+00 EMin=-1.61909005D+00 I= 1 Eig= -1.62D+00 Dot1= -3.68D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -4.16D-04 Dot1= 2.61D-05 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 3.94D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.82D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.39296578 RMS(Int)= 0.01299278 Iteration 2 RMS(Cart)= 0.07049594 RMS(Int)= 0.00062567 Iteration 3 RMS(Cart)= 0.00149677 RMS(Int)= 0.00048974 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00048974 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90218 0.00003 0.00000 0.01841 0.01841 2.92060 R2 2.89867 -0.00002 0.00000 -0.02164 -0.02164 2.87703 R3 2.90428 0.00002 0.00000 0.02324 0.02324 2.92751 R4 2.80797 -0.00002 0.00000 -0.00968 -0.00968 2.79829 R5 2.05792 -0.00001 0.00000 -0.01699 -0.01699 2.04093 R6 2.06385 0.00000 0.00000 0.00019 0.00019 2.06403 R7 2.06359 0.00001 0.00000 0.01095 0.01095 2.07453 R8 2.06513 0.00000 0.00000 0.00168 0.00168 2.06681 R9 2.06457 0.00000 0.00000 -0.00027 -0.00027 2.06431 R10 2.06136 -0.00000 0.00000 -0.00350 -0.00350 2.05787 R11 2.06419 -0.00000 0.00000 -0.00219 -0.00219 2.06200 R12 2.06401 -0.00001 0.00000 -0.01244 -0.01244 2.05157 R13 2.05867 -0.00001 0.00000 0.00745 0.00745 2.06612 R14 2.53478 -0.00001 0.00000 0.00940 0.00940 2.54417 R15 1.92393 -0.00006 0.00000 -0.07092 -0.07092 1.85300 R16 2.93745 -0.00004 0.00000 -0.01617 -0.01617 2.92128 R17 2.32887 0.00001 0.00000 -0.02899 -0.02899 2.29989 R18 2.89357 0.00006 0.00000 0.06888 0.06888 2.96244 R19 2.81178 -0.00012 0.00000 -0.11749 -0.11749 2.69429 R20 2.05688 0.00002 0.00000 0.01508 0.01508 2.07196 R21 2.63450 -0.00009 0.00000 -0.07498 -0.07500 2.55950 R22 2.64120 0.00008 0.00000 0.04044 0.04046 2.68165 R23 2.63293 0.00001 0.00000 -0.00348 -0.00352 2.62941 R24 2.04464 0.00001 0.00000 0.01228 0.01228 2.05692 R25 2.62654 -0.00002 0.00000 -0.01157 -0.01159 2.61495 R26 2.04759 -0.00000 0.00000 -0.00007 -0.00007 2.04752 R27 2.63184 0.00001 0.00000 0.00401 0.00403 2.63587 R28 2.04723 -0.00000 0.00000 -0.00311 -0.00311 2.04412 R29 2.62628 -0.00001 0.00000 -0.00984 -0.00980 2.61648 R30 2.04767 -0.00000 0.00000 -0.00438 -0.00438 2.04329 R31 2.04742 0.00001 0.00000 0.00453 0.00453 2.05195 R32 2.79217 0.00002 0.00000 -0.00126 -0.00126 2.79091 R33 2.57144 0.00001 0.00000 -0.03729 -0.03729 2.53415 R34 2.86978 -0.00003 0.00000 -0.02569 -0.02569 2.84410 R35 2.05672 0.00001 0.00000 0.01733 0.01733 2.07405 R36 2.06021 -0.00001 0.00000 0.00012 0.00012 2.06033 R37 2.64000 -0.00003 0.00000 -0.03242 -0.03238 2.60762 R38 2.63374 0.00000 0.00000 -0.00689 -0.00682 2.62692 R39 2.62799 0.00002 0.00000 0.01549 0.01546 2.64345 R40 2.05001 -0.00002 0.00000 -0.01234 -0.01234 2.03767 R41 2.63155 0.00000 0.00000 -0.00993 -0.00999 2.62156 R42 2.04772 0.00000 0.00000 -0.00073 -0.00073 2.04699 R43 2.62887 0.00001 0.00000 0.00912 0.00908 2.63795 R44 2.04732 -0.00000 0.00000 -0.00376 -0.00376 2.04355 R45 2.63199 -0.00003 0.00000 -0.03611 -0.03609 2.59590 R46 2.04781 -0.00000 0.00000 -0.00356 -0.00356 2.04425 R47 2.04518 0.00002 0.00000 0.00958 0.00958 2.05476 R48 2.84211 -0.00002 0.00000 -0.03523 -0.03523 2.80688 R49 2.33610 0.00001 0.00000 0.03722 0.03722 2.37331 R50 2.63774 0.00005 0.00000 0.07053 0.07049 2.70823 R51 2.63789 -0.00007 0.00000 -0.05058 -0.05055 2.58734 R52 2.62709 -0.00002 0.00000 -0.01984 -0.01991 2.60717 R53 2.04673 -0.00001 0.00000 -0.01449 -0.01449 2.03224 R54 2.63131 0.00002 0.00000 -0.00168 -0.00171 2.62961 R55 2.04703 0.00000 0.00000 0.00111 0.00111 2.04814 R56 2.63009 -0.00002 0.00000 -0.01431 -0.01427 2.61583 R57 2.04716 -0.00000 0.00000 -0.00493 -0.00493 2.04222 R58 2.62936 0.00001 0.00000 -0.00487 -0.00480 2.62456 R59 2.04701 0.00000 0.00000 0.00213 0.00213 2.04914 R60 2.04751 0.00001 0.00000 0.00446 0.00446 2.05197 A1 1.91391 -0.00000 0.00000 -0.02356 -0.02342 1.89049 A2 1.93059 0.00000 0.00000 -0.00112 -0.00110 1.92949 A3 1.92683 0.00001 0.00000 0.03556 0.03552 1.96235 A4 1.91475 -0.00000 0.00000 0.01402 0.01392 1.92866 A5 1.85130 -0.00001 0.00000 -0.01274 -0.01251 1.83879 A6 1.92487 0.00001 0.00000 -0.01271 -0.01280 1.91208 A7 1.93989 -0.00001 0.00000 0.00074 0.00074 1.94063 A8 1.91294 0.00001 0.00000 0.00093 0.00093 1.91387 A9 1.93156 -0.00000 0.00000 -0.00103 -0.00104 1.93052 A10 1.89425 -0.00000 0.00000 0.00081 0.00081 1.89506 A11 1.89811 0.00000 0.00000 0.00161 0.00161 1.89972 A12 1.88588 0.00000 0.00000 -0.00312 -0.00312 1.88276 A13 1.93882 0.00000 0.00000 0.00172 0.00172 1.94054 A14 1.93842 -0.00001 0.00000 -0.00557 -0.00557 1.93284 A15 1.91749 0.00000 0.00000 -0.00148 -0.00149 1.91600 A16 1.89387 0.00000 0.00000 0.00095 0.00095 1.89482 A17 1.88588 0.00000 0.00000 0.00310 0.00310 1.88898 A18 1.88782 -0.00000 0.00000 0.00154 0.00153 1.88934 A19 1.93113 -0.00000 0.00000 0.00115 0.00115 1.93228 A20 1.91584 -0.00001 0.00000 -0.00707 -0.00711 1.90873 A21 1.93791 -0.00001 0.00000 -0.01714 -0.01718 1.92073 A22 1.88631 0.00000 0.00000 0.00411 0.00411 1.89042 A23 1.89816 0.00001 0.00000 0.00904 0.00904 1.90720 A24 1.89331 0.00001 0.00000 0.01079 0.01070 1.90402 A25 2.21166 0.00008 0.00000 0.08875 0.08864 2.30030 A26 2.05786 -0.00003 0.00000 -0.03695 -0.03706 2.02080 A27 2.00784 -0.00005 0.00000 -0.05531 -0.05541 1.95243 A28 2.04169 -0.00004 0.00000 -0.02049 -0.02059 2.02110 A29 2.18236 0.00006 0.00000 0.06085 0.06074 2.24310 A30 2.05904 -0.00002 0.00000 -0.04002 -0.04012 2.01892 A31 1.98342 0.00014 0.00000 0.09080 0.09025 2.07367 A32 2.02804 -0.00013 0.00000 -0.07420 -0.07337 1.95467 A33 1.77743 -0.00001 0.00000 0.00606 0.00650 1.78393 A34 1.97268 -0.00002 0.00000 -0.02770 -0.02670 1.94599 A35 1.85158 -0.00003 0.00000 -0.03038 -0.03094 1.82065 A36 1.82086 0.00006 0.00000 0.03780 0.03776 1.85862 A37 2.13654 -0.00002 0.00000 0.01614 0.01614 2.15269 A38 2.07597 0.00001 0.00000 -0.03284 -0.03284 2.04313 A39 2.06796 0.00001 0.00000 0.01690 0.01690 2.08486 A40 2.10684 0.00001 0.00000 0.00331 0.00324 2.11007 A41 2.10152 -0.00003 0.00000 -0.02475 -0.02473 2.07678 A42 2.07482 0.00002 0.00000 0.02148 0.02150 2.09632 A43 2.10065 -0.00000 0.00000 0.00160 0.00154 2.10219 A44 2.08535 0.00001 0.00000 0.00536 0.00539 2.09075 A45 2.09717 -0.00000 0.00000 -0.00695 -0.00692 2.09025 A46 2.08308 0.00000 0.00000 -0.00011 -0.00011 2.08297 A47 2.10053 -0.00001 0.00000 -0.01645 -0.01645 2.08408 A48 2.09957 0.00001 0.00000 0.01657 0.01657 2.11614 A49 2.09742 0.00001 0.00000 -0.00157 -0.00150 2.09592 A50 2.09737 -0.00000 0.00000 0.00854 0.00851 2.10588 A51 2.08839 -0.00000 0.00000 -0.00699 -0.00702 2.08137 A52 2.11030 -0.00003 0.00000 -0.02018 -0.02012 2.09018 A53 2.09213 0.00006 0.00000 0.03075 0.03072 2.12285 A54 2.08075 -0.00002 0.00000 -0.01057 -0.01060 2.07016 A55 2.05360 -0.00018 0.00000 -0.13725 -0.13747 1.91613 A56 2.10371 -0.00014 0.00000 -0.05538 -0.05560 2.04811 A57 2.12558 0.00032 0.00000 0.19360 0.19325 2.31883 A58 2.02996 -0.00006 0.00000 -0.00563 -0.00618 2.02378 A59 1.91521 0.00002 0.00000 -0.03621 -0.03689 1.87832 A60 1.85858 0.00001 0.00000 0.01043 0.00968 1.86826 A61 1.90121 0.00009 0.00000 0.08885 0.08932 1.99053 A62 1.90081 -0.00004 0.00000 -0.05399 -0.05372 1.84709 A63 1.84940 -0.00001 0.00000 -0.00688 -0.00599 1.84341 A64 2.06562 0.00014 0.00000 0.12014 0.12003 2.18565 A65 2.14447 -0.00016 0.00000 -0.13892 -0.13895 2.00552 A66 2.07229 0.00002 0.00000 0.01837 0.01847 2.09076 A67 2.10839 -0.00002 0.00000 -0.02018 -0.02016 2.08823 A68 2.08782 0.00001 0.00000 0.01046 0.01045 2.09827 A69 2.08696 0.00001 0.00000 0.00973 0.00972 2.09668 A70 2.09600 0.00000 0.00000 0.00286 0.00277 2.09877 A71 2.09012 -0.00000 0.00000 -0.00070 -0.00065 2.08946 A72 2.09703 -0.00000 0.00000 -0.00213 -0.00209 2.09494 A73 2.08504 0.00000 0.00000 0.00353 0.00343 2.08847 A74 2.09898 -0.00000 0.00000 -0.00213 -0.00208 2.09690 A75 2.09915 -0.00000 0.00000 -0.00139 -0.00134 2.09780 A76 2.10004 -0.00001 0.00000 -0.01133 -0.01134 2.08869 A77 2.09544 0.00002 0.00000 0.01588 0.01588 2.11132 A78 2.08771 -0.00001 0.00000 -0.00455 -0.00455 2.08316 A79 2.10460 0.00001 0.00000 0.00677 0.00685 2.11144 A80 2.09592 -0.00002 0.00000 -0.01425 -0.01431 2.08161 A81 2.08262 0.00001 0.00000 0.00757 0.00751 2.09013 A82 2.08450 0.00009 0.00000 0.01829 0.01806 2.10257 A83 2.12825 -0.00006 0.00000 -0.02848 -0.02869 2.09956 A84 2.07042 -0.00003 0.00000 0.00998 0.00975 2.08016 A85 2.07399 0.00007 0.00000 -0.01824 -0.01823 2.05576 A86 2.11763 -0.00007 0.00000 0.03279 0.03278 2.15041 A87 2.08679 0.00000 0.00000 -0.01496 -0.01497 2.07183 A88 2.09776 -0.00001 0.00000 0.00729 0.00718 2.10495 A89 2.08946 0.00000 0.00000 -0.00868 -0.00863 2.08083 A90 2.09596 0.00001 0.00000 0.00138 0.00143 2.09739 A91 2.09636 -0.00000 0.00000 -0.00789 -0.00799 2.08837 A92 2.08993 -0.00000 0.00000 0.00028 0.00033 2.09026 A93 2.09688 0.00000 0.00000 0.00759 0.00764 2.10452 A94 2.09175 -0.00001 0.00000 -0.00688 -0.00688 2.08488 A95 2.09585 0.00001 0.00000 0.01536 0.01536 2.11121 A96 2.09557 -0.00001 0.00000 -0.00847 -0.00847 2.08709 A97 2.09716 0.00001 0.00000 0.02250 0.02260 2.11976 A98 2.09738 -0.00000 0.00000 -0.00971 -0.00976 2.08762 A99 2.08865 -0.00000 0.00000 -0.01279 -0.01284 2.07581 A100 2.09627 0.00001 0.00000 -0.00008 0.00002 2.09629 A101 2.10032 -0.00005 0.00000 -0.02137 -0.02142 2.07890 A102 2.08639 0.00004 0.00000 0.02152 0.02147 2.10785 D1 3.10777 -0.00000 0.00000 -0.00041 -0.00053 3.10724 D2 -1.08157 -0.00000 0.00000 0.00167 0.00156 -1.08001 D3 0.99670 0.00000 0.00000 -0.00224 -0.00235 0.99434 D4 -1.06133 -0.00001 0.00000 0.00093 0.00088 -1.06045 D5 1.03253 -0.00001 0.00000 0.00301 0.00296 1.03549 D6 3.11079 -0.00000 0.00000 -0.00090 -0.00095 3.10984 D7 1.07412 0.00001 0.00000 0.00828 0.00845 1.08257 D8 -3.11521 0.00001 0.00000 0.01037 0.01053 -3.10468 D9 -1.03695 0.00001 0.00000 0.00646 0.00662 -1.03033 D10 -3.13266 -0.00000 0.00000 -0.01501 -0.01512 3.13541 D11 -1.02303 -0.00000 0.00000 -0.01642 -0.01653 -1.03956 D12 1.06483 -0.00001 0.00000 -0.01900 -0.01911 1.04572 D13 1.02691 0.00000 0.00000 -0.00749 -0.00750 1.01941 D14 3.13654 0.00000 0.00000 -0.00890 -0.00892 3.12762 D15 -1.05879 -0.00000 0.00000 -0.01148 -0.01149 -1.07028 D16 -1.05193 -0.00000 0.00000 0.00744 0.00756 -1.04437 D17 1.05769 -0.00000 0.00000 0.00603 0.00615 1.06384 D18 -3.13763 -0.00001 0.00000 0.00345 0.00357 -3.13406 D19 -3.11484 0.00001 0.00000 0.02142 0.02137 -3.09348 D20 -1.03449 0.00001 0.00000 0.02275 0.02267 -1.01182 D21 1.05883 0.00001 0.00000 0.02068 0.02065 1.07948 D22 -1.00125 0.00000 0.00000 0.00048 0.00048 -1.00076 D23 1.07911 0.00000 0.00000 0.00181 0.00178 1.08089 D24 -3.11076 0.00000 0.00000 -0.00025 -0.00024 -3.11100 D25 1.03175 -0.00001 0.00000 -0.01414 -0.01408 1.01767 D26 3.11210 -0.00001 0.00000 -0.01281 -0.01278 3.09933 D27 -1.07776 -0.00001 0.00000 -0.01488 -0.01480 -1.09256 D28 -1.06908 -0.00001 0.00000 -0.03452 -0.03457 -1.10365 D29 2.19461 -0.00003 0.00000 0.00678 0.00676 2.20137 D30 -3.14129 -0.00000 0.00000 -0.01795 -0.01788 3.12401 D31 0.12239 -0.00002 0.00000 0.02335 0.02346 0.14585 D32 1.06972 -0.00000 0.00000 -0.02052 -0.02059 1.04913 D33 -1.94978 -0.00002 0.00000 0.02078 0.02074 -1.92904 D34 -3.09596 -0.00002 0.00000 0.00257 0.00204 -3.09392 D35 0.03060 0.00000 0.00000 0.02972 0.03017 0.06077 D36 -0.07344 -0.00000 0.00000 -0.03695 -0.03741 -0.11085 D37 3.05311 0.00002 0.00000 -0.00980 -0.00928 3.04384 D38 1.41437 0.00001 0.00000 0.02400 0.02255 1.43691 D39 -0.91966 0.00005 0.00000 0.04695 0.04722 -0.87244 D40 -2.88559 0.00003 0.00000 0.03008 0.03012 -2.85546 D41 -1.71328 -0.00001 0.00000 -0.00206 -0.00276 -1.71605 D42 2.23587 0.00002 0.00000 0.02088 0.02191 2.25779 D43 0.26995 0.00001 0.00000 0.00402 0.00482 0.27476 D44 0.04965 0.00003 0.00000 0.02183 0.02183 0.07148 D45 3.11095 0.00003 0.00000 0.02550 0.02548 3.13642 D46 2.40951 -0.00006 0.00000 -0.02451 -0.02489 2.38462 D47 -0.81237 -0.00006 0.00000 -0.02084 -0.02125 -0.83362 D48 -1.88871 -0.00001 0.00000 -0.01113 -0.01071 -1.89942 D49 1.17259 -0.00001 0.00000 -0.00746 -0.00706 1.16553 D50 -1.78498 0.00003 0.00000 -0.00790 -0.00946 -1.79444 D51 1.38234 -0.00002 0.00000 -0.05295 -0.04950 1.33284 D52 2.15935 -0.00001 0.00000 -0.03852 -0.04192 2.11743 D53 -0.95651 -0.00006 0.00000 -0.08357 -0.08197 -1.03847 D54 0.15586 -0.00001 0.00000 -0.01138 -0.01393 0.14194 D55 -2.96000 -0.00005 0.00000 -0.05643 -0.05397 -3.01397 D56 3.07547 0.00001 0.00000 0.00580 0.00590 3.08137 D57 -0.07058 0.00001 0.00000 0.01492 0.01489 -0.05569 D58 0.01382 0.00001 0.00000 0.00434 0.00435 0.01816 D59 -3.13223 0.00001 0.00000 0.01346 0.01334 -3.11890 D60 -3.08259 -0.00000 0.00000 -0.00597 -0.00597 -3.08856 D61 0.05835 -0.00000 0.00000 -0.00359 -0.00355 0.05480 D62 -0.01811 -0.00000 0.00000 -0.00237 -0.00239 -0.02050 D63 3.12284 -0.00000 0.00000 0.00002 0.00003 3.12287 D64 -0.00130 -0.00000 0.00000 -0.00212 -0.00210 -0.00339 D65 3.13625 -0.00000 0.00000 0.00002 0.00006 3.13631 D66 -3.13850 -0.00000 0.00000 -0.01099 -0.01107 3.13361 D67 -0.00095 -0.00000 0.00000 -0.00885 -0.00891 -0.00986 D68 -0.00724 -0.00000 0.00000 -0.00200 -0.00203 -0.00927 D69 3.13769 -0.00000 0.00000 -0.00484 -0.00483 3.13286 D70 3.13842 -0.00000 0.00000 -0.00418 -0.00422 3.13421 D71 0.00016 -0.00000 0.00000 -0.00702 -0.00701 -0.00685 D72 0.00300 0.00000 0.00000 0.00370 0.00369 0.00669 D73 -3.13304 0.00001 0.00000 0.00600 0.00601 -3.12703 D74 3.14126 0.00001 0.00000 0.00648 0.00647 -3.13545 D75 0.00522 0.00001 0.00000 0.00877 0.00879 0.01401 D76 0.00986 -0.00000 0.00000 -0.00185 -0.00185 0.00801 D77 -3.13109 -0.00000 0.00000 -0.00424 -0.00421 -3.13530 D78 -3.13726 -0.00000 0.00000 -0.00409 -0.00409 -3.14134 D79 0.00498 -0.00000 0.00000 -0.00647 -0.00645 -0.00147 D80 1.91672 -0.00014 0.00000 -0.15642 -0.15710 1.75962 D81 -2.19905 -0.00005 0.00000 -0.07082 -0.07201 -2.27106 D82 -0.20484 -0.00005 0.00000 -0.09097 -0.09171 -0.29655 D83 -1.25095 -0.00010 0.00000 -0.11475 -0.11369 -1.36464 D84 0.91647 -0.00001 0.00000 -0.02915 -0.02860 0.88787 D85 2.91068 -0.00001 0.00000 -0.04930 -0.04830 2.86238 D86 2.94074 -0.00011 0.00000 -0.07138 -0.06947 2.87127 D87 -0.19460 -0.00003 0.00000 -0.03119 -0.02973 -0.22433 D88 -0.17405 -0.00015 0.00000 -0.11318 -0.11465 -0.28869 D89 2.97380 -0.00007 0.00000 -0.07299 -0.07491 2.89889 D90 2.70360 0.00006 0.00000 0.09858 0.09869 2.80229 D91 -0.48192 0.00005 0.00000 0.08833 0.08834 -0.39358 D92 0.52902 0.00000 0.00000 0.07730 0.07654 0.60556 D93 -2.65651 -0.00001 0.00000 0.06705 0.06620 -2.59031 D94 -1.48053 -0.00001 0.00000 0.06668 0.06747 -1.41305 D95 1.61714 -0.00002 0.00000 0.05643 0.05713 1.67426 D96 3.09324 -0.00001 0.00000 -0.00891 -0.00953 3.08371 D97 -0.05349 -0.00001 0.00000 -0.00721 -0.00770 -0.06119 D98 -0.00627 0.00001 0.00000 0.00511 0.00512 -0.00116 D99 3.13018 0.00001 0.00000 0.00681 0.00695 3.13713 D100 -3.09495 0.00000 0.00000 0.00517 0.00439 -3.09056 D101 0.05766 -0.00001 0.00000 -0.00441 -0.00501 0.05264 D102 0.00255 -0.00001 0.00000 -0.00270 -0.00260 -0.00005 D103 -3.12803 -0.00001 0.00000 -0.01229 -0.01201 -3.14004 D104 0.00516 -0.00000 0.00000 -0.00312 -0.00321 0.00195 D105 3.13772 0.00000 0.00000 0.00101 0.00104 3.13876 D106 -3.13130 -0.00001 0.00000 -0.00481 -0.00504 -3.13634 D107 0.00126 -0.00000 0.00000 -0.00069 -0.00080 0.00047 D108 -0.00023 -0.00000 0.00000 -0.00139 -0.00129 -0.00152 D109 3.13562 0.00000 0.00000 0.00058 0.00066 3.13628 D110 -3.13275 -0.00001 0.00000 -0.00553 -0.00556 -3.13831 D111 0.00309 -0.00000 0.00000 -0.00357 -0.00361 -0.00052 D112 -0.00347 0.00000 0.00000 0.00372 0.00377 0.00031 D113 3.13722 0.00001 0.00000 0.00999 0.00994 -3.13602 D114 -3.13931 -0.00000 0.00000 0.00176 0.00183 -3.13749 D115 0.00138 0.00000 0.00000 0.00803 0.00800 0.00937 D116 0.00229 0.00000 0.00000 -0.00162 -0.00181 0.00048 D117 3.13296 0.00001 0.00000 0.00775 0.00750 3.14046 D118 -3.13840 -0.00001 0.00000 -0.00788 -0.00789 3.13689 D119 -0.00774 0.00000 0.00000 0.00150 0.00142 -0.00632 D120 2.06232 0.00000 0.00000 -0.01693 -0.01667 2.04564 D121 -1.18458 -0.00001 0.00000 -0.02240 -0.02220 -1.20678 D122 -1.08532 -0.00007 0.00000 -0.05592 -0.05612 -1.14144 D123 1.95097 -0.00009 0.00000 -0.06139 -0.06164 1.88933 D124 3.06124 -0.00001 0.00000 0.00038 0.00049 3.06173 D125 -0.08374 -0.00001 0.00000 -0.00201 -0.00191 -0.08566 D126 0.02305 0.00001 0.00000 0.00280 0.00279 0.02583 D127 -3.12193 0.00001 0.00000 0.00041 0.00038 -3.12155 D128 -3.04285 0.00000 0.00000 0.00262 0.00272 -3.04013 D129 0.07681 0.00000 0.00000 0.00671 0.00674 0.08355 D130 -0.00732 -0.00001 0.00000 -0.00305 -0.00301 -0.01033 D131 3.11234 -0.00001 0.00000 0.00104 0.00101 3.11335 D132 -0.02036 -0.00001 0.00000 -0.00180 -0.00179 -0.02214 D133 3.12751 -0.00000 0.00000 0.00132 0.00131 3.12882 D134 3.12464 -0.00000 0.00000 0.00061 0.00066 3.12530 D135 -0.01068 0.00000 0.00000 0.00374 0.00375 -0.00693 D136 0.00181 -0.00000 0.00000 0.00132 0.00131 0.00312 D137 -3.13396 0.00000 0.00000 -0.00064 -0.00066 -3.13462 D138 3.13711 -0.00001 0.00000 -0.00185 -0.00183 3.13527 D139 0.00133 -0.00000 0.00000 -0.00380 -0.00380 -0.00247 D140 0.01393 0.00000 0.00000 -0.00143 -0.00143 0.01250 D141 -3.12602 0.00000 0.00000 -0.00318 -0.00317 -3.12920 D142 -3.13348 0.00000 0.00000 0.00061 0.00059 -3.13290 D143 0.00975 -0.00000 0.00000 -0.00115 -0.00115 0.00860 D144 -0.01114 0.00000 0.00000 0.00252 0.00256 -0.00859 D145 -3.13097 0.00000 0.00000 -0.00100 -0.00099 -3.13196 D146 3.12882 0.00000 0.00000 0.00427 0.00429 3.13311 D147 0.00899 0.00001 0.00000 0.00075 0.00074 0.00973 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 1.913469 0.001800 NO RMS Displacement 0.449353 0.001200 NO Predicted change in Energy=-2.332433D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627361 2.990859 1.667604 2 6 0 0.589500 3.876276 1.315615 3 1 0 0.500173 4.284559 0.319746 4 1 0 0.659862 4.703187 2.025725 5 1 0 1.520029 3.297303 1.379357 6 6 0 -0.411511 2.412237 3.059182 7 1 0 -1.252017 1.779915 3.359042 8 1 0 0.502382 1.814736 3.092284 9 1 0 -0.317375 3.219882 3.783556 10 6 0 -1.934933 3.820366 1.621656 11 1 0 -2.789786 3.209907 1.916963 12 1 0 -1.856546 4.654388 2.312223 13 1 0 -2.098700 4.206324 0.611896 14 7 0 -0.751966 1.819163 0.770747 15 6 0 -0.969274 1.722552 -0.554401 16 6 0 -1.099606 0.286611 -1.111914 17 6 0 -2.481178 -0.445451 -0.998359 18 6 0 -3.597459 0.143405 -0.506788 19 6 0 -4.814670 -0.530622 -0.494750 20 6 0 -4.907649 -1.819092 -0.990758 21 6 0 -3.770267 -2.433734 -1.514364 22 6 0 -2.560954 -1.759606 -1.527879 23 1 0 -1.692151 -2.258576 -1.946535 24 1 0 -3.821718 -3.434807 -1.919747 25 1 0 -5.860535 -2.330421 -0.965702 26 1 0 -5.695430 -0.044182 -0.092743 27 1 0 -3.532120 1.159518 -0.122053 28 7 0 -0.027770 -0.551185 -0.685237 29 6 0 0.942421 -0.721221 -1.785694 30 6 0 2.185181 0.123817 -1.704598 31 6 0 3.363779 -0.127335 -2.376858 32 6 0 4.426924 0.775561 -2.270586 33 6 0 4.299550 1.916696 -1.492061 34 6 0 3.103277 2.161402 -0.815521 35 6 0 2.064258 1.269756 -0.927038 36 1 0 1.132228 1.458499 -0.399796 37 1 0 2.979101 3.047000 -0.206815 38 1 0 5.124251 2.611026 -1.407187 39 1 0 5.353567 0.578198 -2.795708 40 1 0 3.466584 -1.016155 -2.978638 41 1 0 1.138428 -1.795802 -1.892715 42 1 0 0.438585 -0.421735 -2.705026 43 6 0 -0.065466 -1.005526 0.575900 44 6 0 0.801812 -2.136048 0.995395 45 6 0 1.785139 -1.884079 2.007056 46 6 0 2.557492 -2.911990 2.507380 47 6 0 2.361131 -4.209252 2.043805 48 6 0 1.394338 -4.449618 1.082739 49 6 0 0.622914 -3.420958 0.557674 50 1 0 -0.138619 -3.623350 -0.189447 51 1 0 1.231251 -5.461283 0.728095 52 1 0 2.949713 -5.031221 2.425703 53 1 0 3.305373 -2.704029 3.263760 54 1 0 1.919571 -0.880825 2.370273 55 8 0 -0.870888 -0.511736 1.403402 56 1 0 -0.963118 0.442564 -2.188584 57 8 0 -1.064447 2.617126 -1.374085 58 1 0 -0.806478 0.946377 1.214351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1674275 0.1492220 0.1121954 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2990.7184518614 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.22D-06 NBF= 978 NBsUse= 970 1.00D-06 EigRej= 9.55D-07 NBFU= 970 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.978913 -0.053517 -0.013330 0.196692 Ang= -23.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44559948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3081 1510. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1295. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 2830 2021. Error on total polarization charges = 0.02382 SCF Done: E(RB3LYP) = -1267.94970265 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0038 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010134132 0.007177777 0.001680657 2 6 -0.004106234 -0.005081942 -0.004244586 3 1 0.006741500 0.001175217 0.001784276 4 1 0.000352177 -0.000028586 -0.000488581 5 1 0.000852931 0.003598207 -0.003088583 6 6 -0.004698718 -0.000073012 -0.003260834 7 1 -0.000544723 0.000065392 0.000877436 8 1 -0.000574817 0.000180149 -0.000356162 9 1 -0.001223608 0.000893218 0.000148403 10 6 0.001099780 -0.006704594 0.005665374 11 1 0.000567215 -0.000639469 -0.000307628 12 1 -0.001126399 0.004360067 0.000788226 13 1 -0.001990083 0.000564880 -0.001159835 14 7 0.032421779 0.041610133 0.024654058 15 6 -0.007988175 0.002631485 -0.021097108 16 6 0.013814155 0.023376798 -0.029451902 17 6 0.006280526 -0.029083063 0.030036593 18 6 -0.003737119 0.025702033 -0.008001624 19 6 -0.000259588 0.003164535 -0.005619522 20 6 -0.000315498 0.000773585 -0.001008236 21 6 0.000183120 -0.000521523 0.000273356 22 6 -0.002903909 0.010185020 0.002626553 23 1 -0.000468658 0.003225322 0.000698517 24 1 0.000230296 -0.001202511 -0.001605178 25 1 0.000741479 -0.001985041 -0.000848283 26 1 -0.000250795 0.000353510 0.000277607 27 1 -0.000032910 -0.001698144 -0.003580468 28 7 0.016463953 -0.008106688 0.006803258 29 6 -0.006279962 -0.037314733 -0.001152544 30 6 -0.013438018 0.012300176 -0.011329080 31 6 0.001213785 -0.002637535 0.006246173 32 6 0.001365118 -0.002920707 -0.002827067 33 6 -0.001317362 0.002814304 0.000234010 34 6 0.000159871 0.001204217 0.011818819 35 6 -0.002507952 0.004582049 -0.002097853 36 1 -0.000710296 -0.005468998 0.013161908 37 1 0.000109261 0.000031173 0.002836967 38 1 -0.000048226 0.000359627 0.001465738 39 1 0.000050407 -0.000416137 -0.000106875 40 1 0.001745858 -0.004050526 -0.000123124 41 1 -0.000638990 0.001197956 0.008381798 42 1 -0.003053243 -0.004343016 -0.003898578 43 6 -0.011254923 -0.005347997 -0.007914173 44 6 -0.029339270 0.013769705 0.028223680 45 6 0.018809666 0.000177940 -0.013240230 46 6 -0.002134912 0.000643285 0.001839690 47 6 0.001423520 -0.001359360 -0.001411729 48 6 0.000888520 -0.010419935 -0.003970896 49 6 0.011150895 -0.006216105 -0.007725722 50 1 -0.001502466 -0.002950627 0.000328500 51 1 -0.000248958 0.000293898 0.000186923 52 1 -0.001599353 -0.000708658 0.000834132 53 1 0.000241912 -0.000287873 -0.000161367 54 1 -0.000831945 0.004760813 0.002040340 55 8 -0.005337636 -0.042763711 -0.004654258 56 1 -0.007511409 0.005286771 -0.004137777 57 8 0.011927337 0.022848446 0.011360417 58 1 -0.020993037 -0.016977193 -0.016403608 ------------------------------------------------------------------- Cartesian Forces: Max 0.042763711 RMS 0.010259336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094247433 RMS 0.015393937 Search for a local minimum. Step number 28 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 27 ITU= 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00050 0.00001 0.00007 0.00283 0.00353 Eigenvalues --- 0.00374 0.00428 0.00723 0.00842 0.01249 Eigenvalues --- 0.01554 0.01643 0.01783 0.01913 0.02033 Eigenvalues --- 0.02210 0.02222 0.02268 0.02271 0.02278 Eigenvalues --- 0.02284 0.02290 0.02292 0.02293 0.02294 Eigenvalues --- 0.02298 0.02300 0.02301 0.02303 0.02306 Eigenvalues --- 0.02307 0.02307 0.02309 0.02311 0.02313 Eigenvalues --- 0.02318 0.02332 0.02361 0.02419 0.03288 Eigenvalues --- 0.04221 0.04563 0.04810 0.05201 0.05460 Eigenvalues --- 0.05513 0.05564 0.05641 0.05688 0.05701 Eigenvalues --- 0.05767 0.06249 0.06307 0.06471 0.06815 Eigenvalues --- 0.07079 0.08472 0.10712 0.13881 0.15146 Eigenvalues --- 0.15361 0.15470 0.15872 0.15896 0.15959 Eigenvalues --- 0.15978 0.15988 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16005 0.16007 0.16008 0.16012 Eigenvalues --- 0.16014 0.16024 0.16036 0.16068 0.16143 Eigenvalues --- 0.16181 0.18005 0.20630 0.21754 0.21987 Eigenvalues --- 0.21994 0.22014 0.22036 0.22100 0.22297 Eigenvalues --- 0.22563 0.23412 0.23470 0.23654 0.24286 Eigenvalues --- 0.24604 0.24912 0.25348 0.26322 0.26499 Eigenvalues --- 0.28163 0.29325 0.29360 0.29729 0.30200 Eigenvalues --- 0.30347 0.32492 0.33468 0.34056 0.34419 Eigenvalues --- 0.34547 0.34991 0.35051 0.35070 0.35082 Eigenvalues --- 0.35151 0.35182 0.35206 0.35243 0.35275 Eigenvalues --- 0.35810 0.35880 0.35926 0.35952 0.35964 Eigenvalues --- 0.35970 0.35978 0.35985 0.36005 0.36009 Eigenvalues --- 0.36011 0.36018 0.36028 0.36044 0.36174 Eigenvalues --- 0.36491 0.37166 0.39309 0.42252 0.43311 Eigenvalues --- 0.43428 0.43588 0.43630 0.43693 0.44140 Eigenvalues --- 0.45898 0.47206 0.47260 0.47800 0.47923 Eigenvalues --- 0.47996 0.48195 0.48335 0.48374 0.48517 Eigenvalues --- 0.48567 0.48919 0.50620 0.56141 0.59458 Eigenvalues --- 0.91267 0.93487 1.01622 RFO step: Lambda=-5.82590014D-04 EMin=-5.03294975D-04 Quartic linear search produced a step of -0.99513. Iteration 1 RMS(Cart)= 0.37869388 RMS(Int)= 0.01449501 Iteration 2 RMS(Cart)= 0.03977366 RMS(Int)= 0.00051905 Iteration 3 RMS(Cart)= 0.00072497 RMS(Int)= 0.00047881 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00047881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92060 -0.00536 -0.01832 0.00634 -0.01199 2.90861 R2 2.87703 0.00698 0.02153 -0.00184 0.01969 2.89672 R3 2.92751 -0.00507 -0.02312 -0.00104 -0.02416 2.90335 R4 2.79829 0.00124 0.00963 0.00325 0.01288 2.81117 R5 2.04093 0.00706 0.01691 -0.00024 0.01667 2.05760 R6 2.06403 -0.00034 -0.00019 -0.00006 -0.00025 2.06379 R7 2.07453 -0.00476 -0.01089 0.00022 -0.01067 2.06386 R8 2.06681 -0.00075 -0.00167 0.00067 -0.00100 2.06581 R9 2.06431 -0.00017 0.00027 -0.00005 0.00022 2.06453 R10 2.05787 0.00141 0.00348 0.00020 0.00368 2.06155 R11 2.06200 0.00030 0.00217 -0.00030 0.00188 2.06388 R12 2.05157 0.00433 0.01238 0.00011 0.01248 2.06405 R13 2.06612 -0.00199 -0.00741 -0.00084 -0.00825 2.05787 R14 2.54417 -0.00947 -0.00935 0.00326 -0.00609 2.53808 R15 1.85300 0.03101 0.07058 -0.00422 0.06636 1.91936 R16 2.92128 0.04350 0.01609 -0.00667 0.00942 2.93070 R17 2.29989 0.02526 0.02885 0.00031 0.02916 2.32904 R18 2.96244 -0.01401 -0.06854 0.00409 -0.06446 2.89799 R19 2.69429 0.09280 0.11692 0.00318 0.12010 2.81439 R20 2.07196 -0.00902 -0.01501 0.00002 -0.01498 2.05698 R21 2.55950 0.02961 0.07464 -0.00913 0.06551 2.62501 R22 2.68165 -0.01291 -0.04026 0.00604 -0.03423 2.64743 R23 2.62941 0.00492 0.00350 0.00591 0.00943 2.63884 R24 2.05692 -0.00287 -0.01222 0.00077 -0.01145 2.04547 R25 2.61495 0.00283 0.01154 -0.00415 0.00740 2.62235 R26 2.04752 0.00014 0.00007 -0.00006 0.00001 2.04752 R27 2.63587 0.00286 -0.00401 0.00517 0.00115 2.63702 R28 2.04412 0.00111 0.00310 0.00023 0.00333 2.04745 R29 2.61648 0.00347 0.00975 -0.00348 0.00625 2.62273 R30 2.04329 0.00172 0.00436 0.00054 0.00490 2.04819 R31 2.05195 -0.00219 -0.00451 0.00092 -0.00359 2.04836 R32 2.79091 0.01877 0.00126 -0.00853 -0.00727 2.78364 R33 2.53415 0.02506 0.03711 -0.00098 0.03613 2.57028 R34 2.84410 0.02169 0.02556 0.00091 0.02647 2.87057 R35 2.07405 -0.00286 -0.01724 -0.00089 -0.01814 2.05592 R36 2.06033 -0.00310 -0.00012 0.00056 0.00044 2.06077 R37 2.60762 0.01170 0.03222 0.00596 0.03820 2.64582 R38 2.62692 0.01113 0.00679 -0.00480 0.00202 2.62894 R39 2.64345 -0.00328 -0.01539 -0.00305 -0.01844 2.62501 R40 2.03767 0.00437 0.01228 0.00080 0.01308 2.05075 R41 2.62156 -0.00151 0.00994 0.00366 0.01358 2.63513 R42 2.04699 0.00017 0.00072 0.00031 0.00103 2.04803 R43 2.63795 -0.00313 -0.00904 -0.00327 -0.01233 2.62562 R44 2.04355 0.00150 0.00374 0.00022 0.00396 2.04752 R45 2.59590 0.01616 0.03591 0.00495 0.04087 2.63677 R46 2.04425 0.00040 0.00354 0.00033 0.00387 2.04812 R47 2.05476 -0.01313 -0.00953 0.00024 -0.00929 2.04547 R48 2.80688 0.00490 0.03505 0.00905 0.04411 2.85099 R49 2.37331 -0.02648 -0.03704 -0.00662 -0.04365 2.32966 R50 2.70823 -0.02055 -0.07015 0.00026 -0.06989 2.63834 R51 2.58734 0.01959 0.05031 -0.00453 0.04579 2.63313 R52 2.60717 0.00490 0.01982 -0.00081 0.01899 2.62616 R53 2.03224 0.00523 0.01442 0.00073 0.01515 2.04739 R54 2.62961 0.00625 0.00170 0.00369 0.00538 2.63498 R55 2.04814 -0.00031 -0.00110 0.00028 -0.00082 2.04732 R56 2.61583 0.00202 0.01420 -0.00218 0.01202 2.62785 R57 2.04222 0.00161 0.00491 0.00006 0.00497 2.04719 R58 2.62456 0.00487 0.00477 0.00373 0.00852 2.63309 R59 2.04914 -0.00039 -0.00212 0.00050 -0.00162 2.04752 R60 2.05197 -0.00118 -0.00444 0.00347 -0.00097 2.05101 A1 1.89049 0.00246 0.02331 -0.00210 0.02117 1.91166 A2 1.92949 -0.00087 0.00110 0.00012 0.00129 1.93077 A3 1.96235 -0.00234 -0.03535 -0.00755 -0.04280 1.91955 A4 1.92866 -0.00191 -0.01385 0.00312 -0.01079 1.91788 A5 1.83879 0.00175 0.01245 -0.00287 0.00954 1.84833 A6 1.91208 0.00098 0.01274 0.00911 0.02183 1.93391 A7 1.94063 0.00091 -0.00073 -0.00348 -0.00423 1.93640 A8 1.91387 -0.00054 -0.00092 0.00140 0.00048 1.91435 A9 1.93052 -0.00085 0.00103 -0.00165 -0.00063 1.92990 A10 1.89506 -0.00014 -0.00081 0.00228 0.00148 1.89654 A11 1.89972 0.00017 -0.00160 -0.00349 -0.00511 1.89461 A12 1.88276 0.00044 0.00311 0.00524 0.00835 1.89111 A13 1.94054 0.00074 -0.00171 0.00293 0.00121 1.94175 A14 1.93284 0.00071 0.00555 -0.00213 0.00341 1.93625 A15 1.91600 0.00047 0.00148 0.00053 0.00202 1.91802 A16 1.89482 -0.00074 -0.00095 -0.00029 -0.00124 1.89359 A17 1.88898 -0.00069 -0.00309 -0.00154 -0.00463 1.88436 A18 1.88934 -0.00057 -0.00152 0.00044 -0.00107 1.88827 A19 1.93228 -0.00106 -0.00115 0.00234 0.00117 1.93345 A20 1.90873 0.00185 0.00707 -0.00182 0.00527 1.91400 A21 1.92073 0.00152 0.01710 -0.00081 0.01629 1.93702 A22 1.89042 -0.00010 -0.00409 -0.00191 -0.00601 1.88441 A23 1.90720 -0.00076 -0.00899 0.00373 -0.00530 1.90189 A24 1.90402 -0.00150 -0.01065 -0.00159 -0.01221 1.89181 A25 2.30030 -0.02352 -0.08821 0.00092 -0.09142 2.20887 A26 2.02080 0.00694 0.03688 -0.01825 0.01459 2.03539 A27 1.95243 0.01604 0.05514 -0.00766 0.04300 1.99543 A28 2.02110 0.07249 0.02049 0.00628 0.02682 2.04792 A29 2.24310 -0.05050 -0.06044 -0.00114 -0.06154 2.18156 A30 2.01892 -0.02193 0.03993 -0.00522 0.03476 2.05368 A31 2.07367 -0.03838 -0.08981 0.00201 -0.08775 1.98592 A32 1.95467 0.08736 0.07301 0.01004 0.08294 2.03761 A33 1.78393 -0.02483 -0.00647 -0.00527 -0.01187 1.77206 A34 1.94599 -0.02939 0.02657 -0.01171 0.01495 1.96093 A35 1.82065 0.01832 0.03079 0.00048 0.03106 1.85171 A36 1.85862 -0.01817 -0.03758 0.00490 -0.03257 1.82605 A37 2.15269 -0.00284 -0.01606 -0.00138 -0.01744 2.13525 A38 2.04313 0.00518 0.03268 -0.00283 0.02986 2.07299 A39 2.08486 -0.00234 -0.01681 0.00441 -0.01241 2.07245 A40 2.11007 -0.00210 -0.00322 0.00041 -0.00278 2.10729 A41 2.07678 0.00379 0.02461 -0.00001 0.02458 2.10137 A42 2.09632 -0.00169 -0.02139 -0.00040 -0.02180 2.07452 A43 2.10219 -0.00242 -0.00153 -0.00292 -0.00442 2.09777 A44 2.09075 0.00073 -0.00537 0.00016 -0.00522 2.08553 A45 2.09025 0.00169 0.00689 0.00277 0.00964 2.09989 A46 2.08297 0.00127 0.00011 0.00158 0.00169 2.08466 A47 2.08408 0.00139 0.01637 0.00169 0.01806 2.10214 A48 2.11614 -0.00266 -0.01649 -0.00327 -0.01975 2.09639 A49 2.09592 0.00285 0.00149 0.00143 0.00289 2.09881 A50 2.10588 -0.00250 -0.00847 -0.00469 -0.01314 2.09274 A51 2.08137 -0.00035 0.00699 0.00326 0.01026 2.09163 A52 2.09018 0.00273 0.02002 -0.00510 0.01489 2.10506 A53 2.12285 -0.00392 -0.03057 0.00182 -0.02873 2.09412 A54 2.07016 0.00119 0.01055 0.00328 0.01384 2.08400 A55 1.91613 0.02382 0.13680 0.00262 0.13938 2.05551 A56 2.04811 0.07065 0.05533 -0.00231 0.05298 2.10109 A57 2.31883 -0.09425 -0.19231 -0.00027 -0.19261 2.12622 A58 2.02378 0.04802 0.00615 0.01090 0.01681 2.04059 A59 1.87832 -0.01050 0.03671 -0.00530 0.03153 1.90984 A60 1.86826 -0.01480 -0.00963 0.00627 -0.00390 1.86436 A61 1.99053 -0.02831 -0.08889 -0.01063 -0.09944 1.89109 A62 1.84709 -0.00107 0.05345 0.00035 0.05346 1.90055 A63 1.84341 0.00386 0.00596 -0.00129 0.00469 1.84810 A64 2.18565 -0.04436 -0.11945 -0.02109 -0.14072 2.04493 A65 2.00552 0.05708 0.13827 0.02166 0.15984 2.16536 A66 2.09076 -0.01270 -0.01838 0.00034 -0.01811 2.07265 A67 2.08823 0.00957 0.02006 0.00034 0.02041 2.10864 A68 2.09827 -0.00416 -0.01040 -0.00104 -0.01144 2.08682 A69 2.09668 -0.00540 -0.00967 0.00071 -0.00896 2.08772 A70 2.09877 0.00173 -0.00276 -0.00010 -0.00288 2.09590 A71 2.08946 -0.00125 0.00065 0.00050 0.00116 2.09062 A72 2.09494 -0.00048 0.00208 -0.00040 0.00170 2.09664 A73 2.08847 -0.00169 -0.00342 -0.00119 -0.00464 2.08383 A74 2.09690 0.00066 0.00207 -0.00056 0.00153 2.09843 A75 2.09780 0.00104 0.00134 0.00176 0.00311 2.10092 A76 2.08869 0.00367 0.01129 0.00237 0.01366 2.10235 A77 2.11132 -0.00470 -0.01580 0.00205 -0.01376 2.09756 A78 2.08316 0.00104 0.00453 -0.00441 0.00011 2.08327 A79 2.11144 -0.00056 -0.00681 -0.00176 -0.00852 2.10292 A80 2.08161 0.00505 0.01424 0.00306 0.01727 2.09888 A81 2.09013 -0.00448 -0.00748 -0.00130 -0.00881 2.08132 A82 2.10257 -0.02951 -0.01797 -0.01528 -0.03303 2.06954 A83 2.09956 0.04727 0.02855 0.01053 0.03930 2.13885 A84 2.08016 -0.01812 -0.00970 0.00315 -0.00631 2.07385 A85 2.05576 0.00252 0.01814 0.02369 0.04184 2.09760 A86 2.15041 -0.00606 -0.03262 -0.02936 -0.06199 2.08842 A87 2.07183 0.00364 0.01489 0.00567 0.02058 2.09240 A88 2.10495 -0.00145 -0.00715 -0.00519 -0.01236 2.09259 A89 2.08083 0.00033 0.00859 0.00417 0.01277 2.09360 A90 2.09739 0.00113 -0.00143 0.00101 -0.00040 2.09699 A91 2.08837 0.00316 0.00795 0.00176 0.00967 2.09804 A92 2.09026 -0.00133 -0.00033 -0.00033 -0.00064 2.08962 A93 2.10452 -0.00184 -0.00760 -0.00142 -0.00900 2.09552 A94 2.08488 0.00116 0.00684 0.00111 0.00794 2.09282 A95 2.11121 -0.00168 -0.01528 -0.00099 -0.01627 2.09494 A96 2.08709 0.00052 0.00843 -0.00013 0.00831 2.09540 A97 2.11976 -0.00617 -0.02249 -0.00237 -0.02485 2.09491 A98 2.08762 0.00292 0.00971 0.00208 0.01179 2.09941 A99 2.07581 0.00325 0.01278 0.00029 0.01306 2.08886 A100 2.09629 -0.00034 -0.00002 -0.00088 -0.00087 2.09542 A101 2.07890 0.00336 0.02131 -0.00786 0.01344 2.09234 A102 2.10785 -0.00301 -0.02136 0.00874 -0.01264 2.09521 D1 3.10724 0.00107 0.00053 0.02464 0.02519 3.13242 D2 -1.08001 0.00113 -0.00155 0.02618 0.02465 -1.05536 D3 0.99434 0.00082 0.00234 0.03252 0.03487 1.02922 D4 -1.06045 -0.00023 -0.00087 0.02722 0.02632 -1.03412 D5 1.03549 -0.00018 -0.00295 0.02877 0.02579 1.06128 D6 3.10984 -0.00049 0.00094 0.03510 0.03601 -3.13733 D7 1.08257 -0.00127 -0.00841 0.03374 0.02535 1.10791 D8 -3.10468 -0.00121 -0.01048 0.03529 0.02481 -3.07987 D9 -1.03033 -0.00152 -0.00659 0.04162 0.03504 -0.99529 D10 3.13541 -0.00008 0.01504 -0.00830 0.00680 -3.14097 D11 -1.03956 -0.00003 0.01645 -0.00815 0.00837 -1.03119 D12 1.04572 0.00000 0.01901 -0.00859 0.01048 1.05621 D13 1.01941 0.00059 0.00747 -0.00904 -0.00160 1.01781 D14 3.12762 0.00064 0.00887 -0.00888 -0.00003 3.12759 D15 -1.07028 0.00067 0.01144 -0.00933 0.00209 -1.06820 D16 -1.04437 -0.00059 -0.00753 -0.01979 -0.02736 -1.07173 D17 1.06384 -0.00055 -0.00612 -0.01963 -0.02579 1.03806 D18 -3.13406 -0.00051 -0.00356 -0.02008 -0.02367 3.12545 D19 -3.09348 -0.00173 -0.02126 0.01259 -0.00865 -3.10212 D20 -1.01182 -0.00134 -0.02256 0.01052 -0.01201 -1.02383 D21 1.07948 -0.00109 -0.02055 0.00693 -0.01362 1.06586 D22 -1.00076 -0.00045 -0.00048 0.01207 0.01159 -0.98917 D23 1.08089 -0.00006 -0.00177 0.01000 0.00823 1.08912 D24 -3.11100 0.00019 0.00024 0.00641 0.00662 -3.10438 D25 1.01767 0.00115 0.01401 0.01572 0.02973 1.04740 D26 3.09933 0.00154 0.01272 0.01365 0.02637 3.12569 D27 -1.09256 0.00179 0.01473 0.01007 0.02476 -1.06780 D28 -1.10365 0.00028 0.03440 -0.01017 0.02498 -1.07867 D29 2.20137 0.00287 -0.00673 0.20087 0.19362 2.39499 D30 3.12401 -0.00252 0.01779 -0.00191 0.01650 3.14052 D31 0.14585 0.00007 -0.02334 0.20912 0.18514 0.33099 D32 1.04913 -0.00175 0.02049 -0.00863 0.01239 1.06152 D33 -1.92904 0.00084 -0.02064 0.20240 0.18103 -1.74801 D34 -3.09392 0.00384 -0.00203 0.08702 0.08553 -3.00839 D35 0.06077 -0.00147 -0.03003 0.09470 0.06492 0.12569 D36 -0.11085 0.00083 0.03723 -0.11850 -0.08152 -0.19236 D37 3.04384 -0.00448 0.00923 -0.11081 -0.10212 2.94171 D38 1.43691 0.00180 -0.02244 0.12062 0.09817 1.53508 D39 -0.87244 -0.00961 -0.04699 0.12550 0.07864 -0.79380 D40 -2.85546 -0.01139 -0.02998 0.11851 0.08873 -2.76674 D41 -1.71605 0.00607 0.00275 0.11397 0.11649 -1.59956 D42 2.25779 -0.00534 -0.02181 0.11885 0.09696 2.35475 D43 0.27476 -0.00712 -0.00479 0.11186 0.10705 0.38181 D44 0.07148 -0.03346 -0.02172 -0.00983 -0.03170 0.03977 D45 3.13642 -0.03361 -0.02535 -0.00655 -0.03202 3.10440 D46 2.38462 0.02894 0.02477 -0.00521 0.01974 2.40436 D47 -0.83362 0.02879 0.02114 -0.00194 0.01942 -0.81420 D48 -1.89942 0.00422 0.01066 -0.00461 0.00597 -1.89346 D49 1.16553 0.00408 0.00703 -0.00133 0.00564 1.17117 D50 -1.79444 0.00683 0.00941 -0.02113 -0.01200 -1.80644 D51 1.33284 0.01914 0.04926 -0.01846 0.03084 1.36368 D52 2.11743 0.00600 0.04172 -0.02237 0.01932 2.13675 D53 -1.03847 0.01831 0.08157 -0.01971 0.06216 -0.97631 D54 0.14194 0.00887 0.01386 -0.01991 -0.00623 0.13570 D55 -3.01397 0.02119 0.05370 -0.01725 0.03660 -2.97736 D56 3.08137 0.00016 -0.00587 0.01585 0.00993 3.09130 D57 -0.05569 -0.00019 -0.01482 0.01503 0.00016 -0.05553 D58 0.01816 -0.00000 -0.00433 0.01281 0.00848 0.02665 D59 -3.11890 -0.00035 -0.01327 0.01199 -0.00128 -3.12018 D60 -3.08856 0.00022 0.00594 -0.01012 -0.00422 -3.09278 D61 0.05480 0.00003 0.00353 -0.01155 -0.00801 0.04679 D62 -0.02050 0.00004 0.00238 -0.00723 -0.00485 -0.02535 D63 3.12287 -0.00015 -0.00003 -0.00866 -0.00864 3.11423 D64 -0.00339 -0.00004 0.00209 -0.00820 -0.00613 -0.00952 D65 3.13631 -0.00012 -0.00006 -0.00485 -0.00490 3.13141 D66 3.13361 0.00032 0.01101 -0.00737 0.00360 3.13722 D67 -0.00986 0.00024 0.00887 -0.00402 0.00483 -0.00503 D68 -0.00927 0.00010 0.00202 -0.00215 -0.00009 -0.00936 D69 3.13286 0.00015 0.00480 -0.00385 0.00100 3.13386 D70 3.13421 0.00018 0.00420 -0.00550 -0.00132 3.13289 D71 -0.00685 0.00022 0.00698 -0.00720 -0.00022 -0.00707 D72 0.00669 0.00001 -0.00367 0.00755 0.00394 0.01063 D73 -3.12703 0.00001 -0.00598 0.00724 0.00132 -3.12571 D74 -3.13545 -0.00004 -0.00644 0.00928 0.00286 -3.13260 D75 0.01401 -0.00004 -0.00875 0.00897 0.00024 0.01425 D76 0.00801 0.00004 0.00184 -0.00300 -0.00112 0.00689 D77 -3.13530 0.00022 0.00419 -0.00161 0.00260 -3.13270 D78 -3.14134 0.00003 0.00407 -0.00273 0.00138 -3.13996 D79 -0.00147 0.00021 0.00642 -0.00135 0.00511 0.00363 D80 1.75962 0.02224 0.15634 -0.14007 0.01623 1.77585 D81 -2.27106 0.01270 0.07166 -0.15057 -0.07896 -2.35003 D82 -0.29655 0.00516 0.09126 -0.15156 -0.06037 -0.35692 D83 -1.36464 0.00517 0.11314 -0.14328 -0.03007 -1.39471 D84 0.88787 -0.00437 0.02846 -0.15378 -0.12527 0.76260 D85 2.86238 -0.01191 0.04806 -0.15477 -0.10667 2.75571 D86 2.87127 0.00010 0.06913 -0.01248 0.05658 2.92785 D87 -0.22433 0.00954 0.02958 0.02802 0.05800 -0.16634 D88 -0.28869 0.01767 0.11409 -0.00904 0.10466 -0.18403 D89 2.89889 0.02711 0.07454 0.03146 0.10607 3.00496 D90 2.80229 -0.00123 -0.09821 0.25267 0.15423 2.95652 D91 -0.39358 -0.00093 -0.08791 0.27252 0.18437 -0.20921 D92 0.60556 -0.00339 -0.07617 0.26023 0.18410 0.78965 D93 -2.59031 -0.00309 -0.06587 0.28008 0.21423 -2.37608 D94 -1.41305 0.00757 -0.06714 0.26719 0.20025 -1.21280 D95 1.67426 0.00787 -0.05685 0.28704 0.23039 1.90465 D96 3.08371 0.00129 0.00949 0.01293 0.02062 3.10433 D97 -0.06119 0.00138 0.00766 0.01432 0.02052 -0.04067 D98 -0.00116 -0.00094 -0.00509 -0.00838 -0.01330 -0.01446 D99 3.13713 -0.00085 -0.00692 -0.00699 -0.01340 3.12373 D100 -3.09056 0.00165 -0.00437 -0.00957 -0.01563 -3.10619 D101 0.05264 0.00246 0.00499 -0.00853 -0.00489 0.04775 D102 -0.00005 0.00071 0.00259 0.00834 0.01096 0.01091 D103 -3.14004 0.00151 0.01195 0.00938 0.02170 -3.11833 D104 0.00195 0.00052 0.00319 0.00327 0.00615 0.00810 D105 3.13876 0.00023 -0.00103 0.00448 0.00345 -3.14097 D106 -3.13634 0.00043 0.00502 0.00188 0.00626 -3.13008 D107 0.00047 0.00014 0.00079 0.00309 0.00356 0.00403 D108 -0.00152 0.00017 0.00129 0.00203 0.00348 0.00196 D109 3.13628 -0.00017 -0.00065 0.00375 0.00325 3.13952 D110 -3.13831 0.00046 0.00553 0.00081 0.00619 -3.13212 D111 -0.00052 0.00012 0.00359 0.00253 0.00596 0.00544 D112 0.00031 -0.00041 -0.00375 -0.00217 -0.00577 -0.00547 D113 -3.13602 -0.00049 -0.00989 -0.00310 -0.01318 3.13398 D114 -3.13749 -0.00007 -0.00182 -0.00388 -0.00553 3.14017 D115 0.00937 -0.00014 -0.00796 -0.00481 -0.01294 -0.00357 D116 0.00048 -0.00003 0.00180 -0.00301 -0.00155 -0.00107 D117 3.14046 -0.00083 -0.00747 -0.00405 -0.01216 3.12830 D118 3.13689 0.00003 0.00785 -0.00207 0.00575 -3.14054 D119 -0.00632 -0.00077 -0.00142 -0.00311 -0.00485 -0.01117 D120 2.04564 0.00450 0.01659 -0.17912 -0.16272 1.88292 D121 -1.20678 0.00582 0.02209 -0.17855 -0.15674 -1.36352 D122 -1.14144 -0.00312 0.05584 -0.21897 -0.16284 -1.30428 D123 1.88933 -0.00180 0.06134 -0.21840 -0.15687 1.73246 D124 3.06173 0.00024 -0.00049 -0.00476 -0.00512 3.05660 D125 -0.08566 0.00034 0.00190 -0.00586 -0.00385 -0.08950 D126 0.02583 -0.00038 -0.00277 -0.00294 -0.00573 0.02010 D127 -3.12155 -0.00028 -0.00038 -0.00403 -0.00446 -3.12601 D128 -3.04013 -0.00088 -0.00271 -0.00341 -0.00604 -3.04617 D129 0.08355 -0.00080 -0.00671 -0.00334 -0.00998 0.07357 D130 -0.01033 0.00038 0.00300 -0.00178 0.00122 -0.00911 D131 3.11335 0.00046 -0.00101 -0.00171 -0.00272 3.11063 D132 -0.02214 0.00008 0.00178 0.00521 0.00702 -0.01512 D133 3.12882 0.00005 -0.00130 0.00396 0.00265 3.13147 D134 3.12530 -0.00002 -0.00066 0.00631 0.00570 3.13099 D135 -0.00693 -0.00006 -0.00374 0.00505 0.00133 -0.00560 D136 0.00312 0.00010 -0.00131 -0.00271 -0.00402 -0.00089 D137 -3.13462 -0.00000 0.00065 -0.00103 -0.00040 -3.13501 D138 3.13527 0.00013 0.00183 -0.00143 0.00041 3.13568 D139 -0.00247 0.00003 0.00378 0.00025 0.00403 0.00156 D140 0.01250 -0.00014 0.00143 -0.00198 -0.00057 0.01193 D141 -3.12920 -0.00019 0.00316 -0.00056 0.00260 -3.12660 D142 -3.13290 -0.00005 -0.00058 -0.00364 -0.00424 -3.13714 D143 0.00860 -0.00009 0.00115 -0.00222 -0.00108 0.00752 D144 -0.00859 -0.00018 -0.00254 0.00422 0.00167 -0.00691 D145 -3.13196 -0.00033 0.00098 0.00433 0.00535 -3.12661 D146 3.13311 -0.00014 -0.00427 0.00282 -0.00147 3.13163 D147 0.00973 -0.00029 -0.00074 0.00292 0.00220 0.01193 Item Value Threshold Converged? Maximum Force 0.094247 0.000450 NO RMS Force 0.015394 0.000300 NO Maximum Displacement 1.493937 0.001800 NO RMS Displacement 0.397236 0.001200 NO Predicted change in Energy=-6.389749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219373 2.709608 1.309938 2 6 0 -1.685274 4.004727 0.672407 3 1 0 -1.983977 4.076320 -0.372204 4 1 0 -2.081278 4.869449 1.209193 5 1 0 -0.594878 4.037105 0.725044 6 6 0 -1.769870 2.635718 2.773566 7 1 0 -2.134228 1.724121 3.254476 8 1 0 -0.680141 2.655438 2.848797 9 1 0 -2.164918 3.488968 3.326758 10 6 0 -3.752937 2.660046 1.231080 11 1 0 -4.137094 1.761159 1.718148 12 1 0 -4.175523 3.527442 1.742993 13 1 0 -4.090823 2.673670 0.195936 14 7 0 -1.617260 1.526594 0.638435 15 6 0 -1.747735 1.188239 -0.654776 16 6 0 -1.179020 -0.186713 -1.092081 17 6 0 -2.172758 -1.344474 -0.937659 18 6 0 -3.474565 -1.152066 -0.492843 19 6 0 -4.369799 -2.221378 -0.421405 20 6 0 -3.970083 -3.493144 -0.806773 21 6 0 -2.670934 -3.691033 -1.276178 22 6 0 -1.782578 -2.626914 -1.344833 23 1 0 -0.779328 -2.794514 -1.719446 24 1 0 -2.355391 -4.678327 -1.593075 25 1 0 -4.659141 -4.327071 -0.746265 26 1 0 -5.377677 -2.050174 -0.062450 27 1 0 -3.810385 -0.168434 -0.190654 28 7 0 0.180967 -0.537715 -0.596826 29 6 0 1.305376 -0.426951 -1.541957 30 6 0 2.193226 0.798931 -1.413808 31 6 0 3.386428 0.803436 -2.146305 32 6 0 4.233582 1.903985 -2.119755 33 6 0 3.906258 3.019689 -1.349974 34 6 0 2.729502 3.017106 -0.611244 35 6 0 1.877463 1.912575 -0.642148 36 1 0 0.971894 1.926398 -0.049376 37 1 0 2.466101 3.874618 -0.003007 38 1 0 4.566266 3.878633 -1.326035 39 1 0 5.152823 1.889726 -2.693645 40 1 0 3.653877 -0.065052 -2.739500 41 1 0 1.931735 -1.313128 -1.464583 42 1 0 0.877969 -0.450109 -2.544957 43 6 0 0.356584 -0.976854 0.678428 44 6 0 1.685285 -1.583414 1.056241 45 6 0 2.567468 -0.883049 1.881151 46 6 0 3.744053 -1.486992 2.307978 47 6 0 4.037721 -2.796564 1.929751 48 6 0 3.150152 -3.501118 1.123784 49 6 0 1.975870 -2.894122 0.683216 50 1 0 1.276254 -3.448331 0.065668 51 1 0 3.365571 -4.523714 0.837655 52 1 0 4.952827 -3.266659 2.269144 53 1 0 4.431143 -0.937657 2.940342 54 1 0 2.335578 0.131113 2.183678 55 8 0 -0.542388 -0.942800 1.521336 56 1 0 -1.051875 -0.038964 -2.162992 57 8 0 -2.290576 1.883084 -1.515887 58 1 0 -1.311864 0.767908 1.240710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1786872 0.1374413 0.1023041 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2944.7266684162 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.01D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.89D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999839 -0.016930 -0.004144 0.004264 Ang= -2.06 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.980498 0.035752 0.012562 -0.192840 Ang= 22.67 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. Inv3: Mode=1 IEnd= 45723648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3037 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3616 3380. Error on total polarization charges = 0.02387 SCF Done: E(RB3LYP) = -1267.99582923 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000903289 -0.000171630 0.003827679 2 6 0.000041136 -0.000482483 -0.001376452 3 1 -0.000128815 0.000195545 0.000137774 4 1 -0.000118820 -0.000161560 -0.000056102 5 1 -0.000234725 0.000276926 -0.000055216 6 6 -0.000599821 0.000081307 0.000132896 7 1 0.000130637 -0.000052644 0.000053798 8 1 -0.000063366 0.000092772 -0.000058046 9 1 -0.000004439 0.000003258 -0.000092577 10 6 -0.000350194 -0.000358273 0.000320031 11 1 0.000219212 -0.000211923 -0.000139074 12 1 0.000104304 0.000038212 -0.000014769 13 1 0.000480548 0.000138321 -0.000223953 14 7 0.000281810 0.001780618 -0.003867716 15 6 0.001283167 0.002549867 -0.000161460 16 6 0.000143555 -0.002088998 0.000879103 17 6 0.001175633 -0.002322098 0.002429968 18 6 -0.000857391 0.001952704 -0.003089391 19 6 -0.000018034 0.000751152 0.002205712 20 6 0.000292259 -0.001822095 0.000146638 21 6 -0.000091605 0.000546584 -0.001790598 22 6 -0.000435434 0.001876679 0.000874647 23 1 -0.000140439 0.000334550 -0.000347623 24 1 -0.000155012 0.000002641 0.000348591 25 1 0.000207743 0.000188064 0.000070797 26 1 -0.000063247 -0.000078050 -0.000027675 27 1 -0.000154417 -0.000136175 -0.000111001 28 7 -0.000949348 0.002771732 0.000413076 29 6 -0.000191820 0.000346639 -0.000473421 30 6 0.001569450 -0.001203713 0.001195855 31 6 -0.000194428 0.000972493 0.000075404 32 6 -0.000363145 -0.000079262 -0.000058416 33 6 0.000306077 -0.000095517 -0.000109665 34 6 -0.000361686 0.000167915 -0.000436113 35 6 -0.000447971 0.000187286 0.000089777 36 1 0.000684959 0.000201563 -0.000058800 37 1 0.000065785 -0.000137199 0.000217153 38 1 -0.000064623 0.000022634 -0.000116786 39 1 -0.000047724 0.000047463 -0.000066844 40 1 0.000204487 0.000257454 0.000126115 41 1 -0.000601436 -0.000488568 -0.001178540 42 1 0.000056182 0.000069694 0.000129053 43 6 0.001781529 -0.006569538 0.000390306 44 6 -0.000866171 0.002793761 0.000689779 45 6 0.001358228 0.000315089 -0.000619012 46 6 -0.000306952 -0.001605165 -0.000218496 47 6 -0.000889181 0.000882009 0.000958950 48 6 0.001182581 0.001152686 -0.000800698 49 6 -0.000032412 -0.001771814 -0.001110710 50 1 -0.000491650 -0.000722340 0.001097825 51 1 -0.000063761 0.000095242 0.000170488 52 1 0.000015010 0.000045231 0.000076078 53 1 0.000038300 -0.000037908 -0.000052457 54 1 -0.000078765 -0.000250535 -0.000116925 55 8 -0.001034297 0.003057755 -0.000356791 56 1 0.000161998 -0.000962797 0.000329032 57 8 -0.000947113 -0.001055255 -0.000099622 58 1 -0.001339642 -0.001330307 -0.000101584 ------------------------------------------------------------------- Cartesian Forces: Max 0.006569538 RMS 0.001082681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696863 RMS 0.000587027 Search for a local minimum. Step number 29 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 29 27 DE= 6.53D-04 DEPred=-6.39D-03 R=-1.02D-01 Trust test=-1.02D-01 RLast= 1.01D+00 DXMaxT set to 3.60D-01 ITU= -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93907. Iteration 1 RMS(Cart)= 0.17277773 RMS(Int)= 0.01018856 Iteration 2 RMS(Cart)= 0.03198640 RMS(Int)= 0.00047510 Iteration 3 RMS(Cart)= 0.00079886 RMS(Int)= 0.00003317 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00003317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90861 -0.00141 -0.00603 0.00000 -0.00603 2.90257 R2 2.89672 0.00053 0.00183 0.00000 0.00183 2.89855 R3 2.90335 -0.00011 0.00087 0.00000 0.00087 2.90422 R4 2.81117 -0.00018 -0.00301 0.00000 -0.00301 2.80817 R5 2.05760 -0.00011 0.00031 0.00000 0.00031 2.05790 R6 2.06379 -0.00011 0.00006 0.00000 0.00006 2.06384 R7 2.06386 -0.00016 -0.00026 0.00000 -0.00026 2.06360 R8 2.06581 -0.00008 -0.00064 0.00000 -0.00064 2.06517 R9 2.06453 -0.00008 0.00004 0.00000 0.00004 2.06457 R10 2.06155 -0.00002 -0.00018 0.00000 -0.00018 2.06138 R11 2.06388 0.00011 0.00029 0.00000 0.00029 2.06417 R12 2.06405 -0.00001 -0.00005 0.00000 -0.00005 2.06401 R13 2.05787 0.00050 0.00075 0.00000 0.00075 2.05862 R14 2.53808 0.00049 -0.00310 0.00000 -0.00310 2.53498 R15 1.91936 0.00177 0.00429 0.00000 0.00429 1.92365 R16 2.93070 0.00073 0.00634 0.00000 0.00634 2.93704 R17 2.32904 -0.00139 -0.00016 0.00000 -0.00016 2.32888 R18 2.89799 -0.00082 -0.00415 0.00000 -0.00415 2.89383 R19 2.81439 -0.00054 -0.00245 0.00000 -0.00245 2.81194 R20 2.05698 0.00037 -0.00009 0.00000 -0.00009 2.05689 R21 2.62501 0.00249 0.00891 0.00000 0.00891 2.63392 R22 2.64743 -0.00169 -0.00585 0.00000 -0.00585 2.64158 R23 2.63884 -0.00159 -0.00555 0.00000 -0.00555 2.63329 R24 2.04547 -0.00013 -0.00078 0.00000 -0.00078 2.04469 R25 2.62235 0.00089 0.00394 0.00000 0.00394 2.62629 R26 2.04752 -0.00004 0.00006 0.00000 0.00006 2.04758 R27 2.63702 -0.00125 -0.00487 0.00000 -0.00487 2.63216 R28 2.04745 -0.00007 -0.00021 0.00000 -0.00021 2.04725 R29 2.62273 0.00070 0.00333 0.00000 0.00333 2.62606 R30 2.04819 -0.00018 -0.00049 0.00000 -0.00049 2.04770 R31 2.04836 -0.00049 -0.00088 0.00000 -0.00088 2.04748 R32 2.78364 -0.00031 0.00802 0.00000 0.00802 2.79165 R33 2.57028 -0.00012 0.00109 0.00000 0.00109 2.57137 R34 2.87057 0.00060 -0.00074 0.00000 -0.00074 2.86983 R35 2.05592 0.00079 0.00076 0.00000 0.00076 2.05667 R36 2.06077 0.00005 -0.00052 0.00000 -0.00052 2.06025 R37 2.64582 -0.00075 -0.00547 0.00000 -0.00547 2.64036 R38 2.62894 0.00026 0.00451 0.00000 0.00451 2.63345 R39 2.62501 -0.00016 0.00280 0.00000 0.00280 2.62781 R40 2.05075 -0.00015 -0.00069 0.00000 -0.00069 2.05006 R41 2.63513 -0.00021 -0.00337 0.00000 -0.00337 2.63176 R42 2.04803 -0.00009 -0.00029 0.00000 -0.00029 2.04774 R43 2.62562 -0.00014 0.00305 0.00000 0.00305 2.62867 R44 2.04752 -0.00010 -0.00019 0.00000 -0.00019 2.04733 R45 2.63677 -0.00034 -0.00449 0.00000 -0.00449 2.63228 R46 2.04812 -0.00008 -0.00029 0.00000 -0.00029 2.04782 R47 2.04547 -0.00008 -0.00027 0.00000 -0.00027 2.04520 R48 2.85099 -0.00069 -0.00834 0.00000 -0.00834 2.84265 R49 2.32966 0.00263 0.00604 0.00000 0.00604 2.33570 R50 2.63834 -0.00071 -0.00056 0.00000 -0.00056 2.63778 R51 2.63313 0.00148 0.00447 0.00000 0.00447 2.63760 R52 2.62616 0.00073 0.00087 0.00000 0.00087 2.62703 R53 2.04739 -0.00025 -0.00062 0.00000 -0.00062 2.04677 R54 2.63498 -0.00145 -0.00344 0.00000 -0.00344 2.63154 R55 2.04732 -0.00007 -0.00027 0.00000 -0.00027 2.04705 R56 2.62785 0.00062 0.00211 0.00000 0.00211 2.62996 R57 2.04719 -0.00003 -0.00003 0.00000 -0.00003 2.04716 R58 2.63309 -0.00114 -0.00350 0.00000 -0.00350 2.62959 R59 2.04752 -0.00018 -0.00048 0.00000 -0.00048 2.04704 R60 2.05101 -0.00113 -0.00328 0.00000 -0.00328 2.04772 A1 1.91166 -0.00030 0.00212 0.00000 0.00212 1.91378 A2 1.93077 0.00002 -0.00017 0.00000 -0.00017 1.93060 A3 1.91955 0.00060 0.00683 0.00000 0.00684 1.92639 A4 1.91788 0.00027 -0.00294 0.00000 -0.00294 1.91494 A5 1.84833 0.00013 0.00279 0.00000 0.00279 1.85112 A6 1.93391 -0.00072 -0.00848 0.00000 -0.00848 1.92542 A7 1.93640 0.00038 0.00328 0.00000 0.00328 1.93968 A8 1.91435 -0.00029 -0.00132 0.00000 -0.00132 1.91303 A9 1.92990 0.00000 0.00156 0.00000 0.00156 1.93146 A10 1.89654 -0.00004 -0.00215 0.00000 -0.00215 1.89439 A11 1.89461 0.00002 0.00329 0.00000 0.00329 1.89790 A12 1.89111 -0.00008 -0.00491 0.00000 -0.00491 1.88620 A13 1.94175 -0.00019 -0.00275 0.00000 -0.00275 1.93899 A14 1.93625 0.00016 0.00203 0.00000 0.00203 1.93828 A15 1.91802 0.00002 -0.00050 0.00000 -0.00050 1.91752 A16 1.89359 -0.00001 0.00027 0.00000 0.00027 1.89386 A17 1.88436 0.00005 0.00143 0.00000 0.00143 1.88578 A18 1.88827 -0.00004 -0.00043 0.00000 -0.00043 1.88784 A19 1.93345 -0.00011 -0.00218 0.00000 -0.00218 1.93127 A20 1.91400 0.00011 0.00172 0.00000 0.00172 1.91573 A21 1.93702 0.00024 0.00084 0.00000 0.00084 1.93786 A22 1.88441 0.00009 0.00178 0.00000 0.00178 1.88619 A23 1.90189 -0.00019 -0.00351 0.00000 -0.00351 1.89839 A24 1.89181 -0.00015 0.00141 0.00000 0.00141 1.89322 A25 2.20887 -0.00083 0.00261 0.00000 0.00294 2.21182 A26 2.03539 0.00051 0.02110 0.00000 0.02144 2.05683 A27 1.99543 0.00048 0.01166 0.00000 0.01199 2.00742 A28 2.04792 -0.00013 -0.00585 0.00000 -0.00585 2.04207 A29 2.18156 0.00027 0.00075 0.00000 0.00075 2.18231 A30 2.05368 -0.00014 0.00503 0.00000 0.00503 2.05872 A31 1.98592 -0.00270 -0.00235 0.00000 -0.00235 1.98357 A32 2.03761 0.00073 -0.00899 0.00000 -0.00899 2.02862 A33 1.77206 0.00090 0.00504 0.00000 0.00504 1.77710 A34 1.96093 0.00194 0.01103 0.00000 0.01103 1.97197 A35 1.85171 0.00036 -0.00012 0.00000 -0.00012 1.85159 A36 1.82605 -0.00127 -0.00488 0.00000 -0.00488 1.82117 A37 2.13525 -0.00017 0.00122 0.00000 0.00122 2.13646 A38 2.07299 0.00080 0.00280 0.00000 0.00280 2.07579 A39 2.07245 -0.00062 -0.00421 0.00000 -0.00421 2.06823 A40 2.10729 -0.00015 -0.00042 0.00000 -0.00042 2.10687 A41 2.10137 0.00013 0.00014 0.00000 0.00014 2.10151 A42 2.07452 0.00002 0.00029 0.00000 0.00029 2.07480 A43 2.09777 0.00032 0.00271 0.00000 0.00271 2.10047 A44 2.08553 -0.00011 -0.00016 0.00000 -0.00016 2.08536 A45 2.09989 -0.00022 -0.00255 0.00000 -0.00255 2.09734 A46 2.08466 -0.00013 -0.00149 0.00000 -0.00149 2.08317 A47 2.10214 -0.00007 -0.00151 0.00000 -0.00151 2.10063 A48 2.09639 0.00020 0.00299 0.00000 0.00299 2.09938 A49 2.09881 -0.00006 -0.00131 0.00000 -0.00131 2.09750 A50 2.09274 0.00035 0.00435 0.00000 0.00435 2.09709 A51 2.09163 -0.00029 -0.00304 0.00000 -0.00304 2.08859 A52 2.10506 0.00064 0.00492 0.00000 0.00492 2.10998 A53 2.09412 -0.00025 -0.00187 0.00000 -0.00187 2.09225 A54 2.08400 -0.00039 -0.00305 0.00000 -0.00305 2.08095 A55 2.05551 -0.00151 -0.00179 0.00000 -0.00179 2.05372 A56 2.10109 0.00184 0.00246 0.00000 0.00246 2.10355 A57 2.12622 -0.00033 -0.00060 0.00000 -0.00060 2.12562 A58 2.04059 -0.00047 -0.00999 0.00000 -0.00999 2.03061 A59 1.90984 -0.00097 0.00504 0.00000 0.00504 1.91488 A60 1.86436 0.00042 -0.00542 0.00000 -0.00542 1.85893 A61 1.89109 0.00139 0.00951 0.00000 0.00950 1.90059 A62 1.90055 -0.00043 0.00024 0.00000 0.00025 1.90079 A63 1.84810 0.00007 0.00122 0.00000 0.00122 1.84932 A64 2.04493 0.00186 0.01942 0.00000 0.01943 2.06436 A65 2.16536 -0.00180 -0.01962 0.00000 -0.01961 2.14575 A66 2.07265 -0.00006 -0.00034 0.00000 -0.00034 2.07231 A67 2.10864 0.00001 -0.00023 0.00000 -0.00023 2.10841 A68 2.08682 0.00006 0.00094 0.00000 0.00094 2.08776 A69 2.08772 -0.00007 -0.00071 0.00000 -0.00071 2.08701 A70 2.09590 0.00006 0.00010 0.00000 0.00010 2.09600 A71 2.09062 -0.00004 -0.00048 0.00000 -0.00048 2.09015 A72 2.09664 -0.00002 0.00037 0.00000 0.00037 2.09701 A73 2.08383 0.00008 0.00113 0.00000 0.00113 2.08497 A74 2.09843 0.00003 0.00052 0.00000 0.00052 2.09895 A75 2.10092 -0.00012 -0.00166 0.00000 -0.00166 2.09926 A76 2.10235 -0.00026 -0.00217 0.00000 -0.00217 2.10018 A77 2.09756 -0.00013 -0.00199 0.00000 -0.00199 2.09557 A78 2.08327 0.00039 0.00417 0.00000 0.00417 2.08744 A79 2.10292 0.00017 0.00158 0.00000 0.00157 2.10449 A80 2.09888 -0.00028 -0.00278 0.00000 -0.00278 2.09610 A81 2.08132 0.00011 0.00122 0.00000 0.00122 2.08254 A82 2.06954 0.00163 0.01405 0.00000 0.01407 2.08361 A83 2.13885 -0.00212 -0.00996 0.00000 -0.00994 2.12891 A84 2.07385 0.00055 -0.00322 0.00000 -0.00321 2.07064 A85 2.09760 -0.00068 -0.02217 0.00000 -0.02217 2.07543 A86 2.08842 0.00143 0.02743 0.00000 0.02743 2.11585 A87 2.09240 -0.00073 -0.00527 0.00000 -0.00527 2.08713 A88 2.09259 0.00054 0.00486 0.00000 0.00486 2.09745 A89 2.09360 -0.00016 -0.00389 0.00000 -0.00389 2.08971 A90 2.09699 -0.00039 -0.00097 0.00000 -0.00097 2.09602 A91 2.09804 -0.00007 -0.00158 0.00000 -0.00158 2.09646 A92 2.08962 0.00008 0.00029 0.00000 0.00029 2.08991 A93 2.09552 -0.00000 0.00128 0.00000 0.00128 2.09680 A94 2.09282 -0.00010 -0.00100 0.00000 -0.00100 2.09182 A95 2.09494 -0.00002 0.00085 0.00000 0.00085 2.09579 A96 2.09540 0.00011 0.00015 0.00000 0.00015 2.09556 A97 2.09491 0.00038 0.00211 0.00000 0.00211 2.09702 A98 2.09941 -0.00028 -0.00190 0.00000 -0.00190 2.09750 A99 2.08886 -0.00010 -0.00020 0.00000 -0.00020 2.08866 A100 2.09542 -0.00002 0.00080 0.00000 0.00080 2.09622 A101 2.09234 0.00065 0.00749 0.00000 0.00749 2.09984 A102 2.09521 -0.00063 -0.00829 0.00000 -0.00829 2.08692 D1 3.13242 0.00015 -0.02316 0.00000 -0.02316 3.10927 D2 -1.05536 0.00015 -0.02461 0.00000 -0.02461 -1.07997 D3 1.02922 -0.00013 -0.03054 0.00000 -0.03054 0.99868 D4 -1.03412 0.00030 -0.02554 0.00000 -0.02555 -1.05967 D5 1.06128 0.00030 -0.02700 0.00000 -0.02700 1.03428 D6 -3.13733 0.00003 -0.03293 0.00000 -0.03293 3.11293 D7 1.10791 -0.00019 -0.03174 0.00000 -0.03174 1.07618 D8 -3.07987 -0.00019 -0.03319 0.00000 -0.03319 -3.11306 D9 -0.99529 -0.00046 -0.03912 0.00000 -0.03912 -1.03441 D10 -3.14097 -0.00017 0.00781 0.00000 0.00781 -3.13316 D11 -1.03119 -0.00020 0.00766 0.00000 0.00766 -1.02352 D12 1.05621 -0.00013 0.00810 0.00000 0.00810 1.06431 D13 1.01781 -0.00018 0.00855 0.00000 0.00855 1.02636 D14 3.12759 -0.00020 0.00840 0.00000 0.00840 3.13599 D15 -1.06820 -0.00013 0.00884 0.00000 0.00884 -1.05936 D16 -1.07173 0.00046 0.01859 0.00000 0.01859 -1.05314 D17 1.03806 0.00044 0.01844 0.00000 0.01844 1.05650 D18 3.12545 0.00050 0.01888 0.00000 0.01888 -3.13886 D19 -3.10212 0.00003 -0.01194 0.00000 -0.01194 -3.11407 D20 -1.02383 0.00015 -0.01001 0.00000 -0.01001 -1.03384 D21 1.06586 0.00018 -0.00660 0.00000 -0.00660 1.05925 D22 -0.98917 -0.00015 -0.01134 0.00000 -0.01134 -1.00051 D23 1.08912 -0.00004 -0.00940 0.00000 -0.00940 1.07972 D24 -3.10438 0.00000 -0.00599 0.00000 -0.00599 -3.11037 D25 1.04740 -0.00026 -0.01470 0.00000 -0.01470 1.03270 D26 3.12569 -0.00014 -0.01276 0.00000 -0.01276 3.11293 D27 -1.06780 -0.00010 -0.00935 0.00000 -0.00935 -1.07716 D28 -1.07867 0.00024 0.00901 0.00000 0.00899 -1.06968 D29 2.39499 -0.00049 -0.18817 0.00000 -0.18815 2.20684 D30 3.14052 0.00021 0.00129 0.00000 0.00127 -3.14140 D31 0.33099 -0.00052 -0.19589 0.00000 -0.19587 0.13512 D32 1.06152 0.00019 0.00770 0.00000 0.00768 1.06920 D33 -1.74801 -0.00054 -0.18948 0.00000 -0.18946 -1.93747 D34 -3.00839 -0.00108 -0.08223 0.00000 -0.08225 -3.09063 D35 0.12569 -0.00093 -0.08930 0.00000 -0.08931 0.03638 D36 -0.19236 -0.00035 0.11168 0.00000 0.11169 -0.08067 D37 2.94171 -0.00020 0.10461 0.00000 0.10463 3.04634 D38 1.53508 -0.00010 -0.11336 0.00000 -0.11336 1.42172 D39 -0.79380 -0.00090 -0.11820 0.00000 -0.11820 -0.91199 D40 -2.76674 -0.00027 -0.11161 0.00000 -0.11161 -2.87835 D41 -1.59956 -0.00024 -0.10680 0.00000 -0.10680 -1.70636 D42 2.35475 -0.00105 -0.11163 0.00000 -0.11163 2.24312 D43 0.38181 -0.00041 -0.10505 0.00000 -0.10505 0.27676 D44 0.03977 -0.00033 0.00927 0.00000 0.00927 0.04904 D45 3.10440 -0.00024 0.00615 0.00000 0.00615 3.11055 D46 2.40436 -0.00000 0.00484 0.00000 0.00484 2.40920 D47 -0.81420 0.00009 0.00171 0.00000 0.00171 -0.81248 D48 -1.89346 -0.00034 0.00445 0.00000 0.00445 -1.88900 D49 1.17117 -0.00024 0.00133 0.00000 0.00133 1.17250 D50 -1.80644 -0.00090 0.02015 0.00000 0.02015 -1.78629 D51 1.36368 -0.00079 0.01752 0.00000 0.01752 1.38120 D52 2.13675 0.00036 0.02123 0.00000 0.02123 2.15798 D53 -0.97631 0.00047 0.01860 0.00000 0.01860 -0.95771 D54 0.13570 -0.00026 0.01893 0.00000 0.01893 0.15463 D55 -2.97736 -0.00016 0.01630 0.00000 0.01630 -2.96106 D56 3.09130 -0.00012 -0.01486 0.00000 -0.01487 3.07643 D57 -0.05553 -0.00004 -0.01414 0.00000 -0.01414 -0.06966 D58 0.02665 -0.00027 -0.01205 0.00000 -0.01205 0.01460 D59 -3.12018 -0.00020 -0.01132 0.00000 -0.01132 -3.13150 D60 -3.09278 0.00006 0.00957 0.00000 0.00957 -3.08321 D61 0.04679 0.00005 0.01086 0.00000 0.01086 0.05765 D62 -0.02535 0.00017 0.00680 0.00000 0.00680 -0.01855 D63 3.11423 0.00016 0.00808 0.00000 0.00808 3.12231 D64 -0.00952 0.00016 0.00772 0.00000 0.00772 -0.00180 D65 3.13141 0.00009 0.00455 0.00000 0.00455 3.13596 D66 3.13722 0.00008 0.00701 0.00000 0.00701 -3.13896 D67 -0.00503 0.00002 0.00383 0.00000 0.00383 -0.00120 D68 -0.00936 0.00006 0.00200 0.00000 0.00200 -0.00737 D69 3.13386 0.00006 0.00359 0.00000 0.00359 3.13746 D70 3.13289 0.00013 0.00520 0.00000 0.00519 3.13808 D71 -0.00707 0.00012 0.00679 0.00000 0.00679 -0.00028 D72 0.01063 -0.00016 -0.00716 0.00000 -0.00716 0.00346 D73 -3.12571 -0.00011 -0.00688 0.00000 -0.00688 -3.13259 D74 -3.13260 -0.00015 -0.00876 0.00000 -0.00876 -3.14136 D75 0.01425 -0.00010 -0.00848 0.00000 -0.00848 0.00577 D76 0.00689 0.00006 0.00279 0.00000 0.00279 0.00968 D77 -3.13270 0.00006 0.00152 0.00000 0.00152 -3.13119 D78 -3.13996 0.00001 0.00254 0.00000 0.00254 -3.13742 D79 0.00363 0.00001 0.00126 0.00000 0.00126 0.00490 D80 1.77585 -0.00076 0.13229 0.00000 0.13229 1.90814 D81 -2.35003 -0.00004 0.14177 0.00000 0.14177 -2.20825 D82 -0.35692 -0.00021 0.14281 0.00000 0.14282 -0.21411 D83 -1.39471 -0.00083 0.13500 0.00000 0.13500 -1.25971 D84 0.76260 -0.00011 0.14449 0.00000 0.14449 0.90709 D85 2.75571 -0.00028 0.14553 0.00000 0.14553 2.90124 D86 2.92785 0.00081 0.01210 0.00000 0.01210 2.93995 D87 -0.16634 -0.00071 -0.02655 0.00000 -0.02655 -0.19289 D88 -0.18403 0.00093 0.00938 0.00000 0.00938 -0.17465 D89 3.00496 -0.00058 -0.02927 0.00000 -0.02927 2.97569 D90 2.95652 -0.00019 -0.23751 0.00000 -0.23751 2.71901 D91 -0.20921 -0.00019 -0.25610 0.00000 -0.25610 -0.46530 D92 0.78965 0.00030 -0.24476 0.00000 -0.24476 0.54490 D93 -2.37608 0.00030 -0.26335 0.00000 -0.26335 -2.63942 D94 -1.21280 -0.00030 -0.25141 0.00000 -0.25141 -1.46421 D95 1.90465 -0.00030 -0.27000 0.00000 -0.27000 1.63465 D96 3.10433 0.00026 -0.01041 0.00000 -0.01040 3.09393 D97 -0.04067 0.00020 -0.01204 0.00000 -0.01203 -0.05270 D98 -0.01446 0.00029 0.00768 0.00000 0.00768 -0.00677 D99 3.12373 0.00022 0.00606 0.00000 0.00606 3.12978 D100 -3.10619 -0.00026 0.01055 0.00000 0.01057 -3.09562 D101 0.04775 -0.00042 0.00930 0.00000 0.00931 0.05706 D102 0.01091 -0.00024 -0.00785 0.00000 -0.00785 0.00306 D103 -3.11833 -0.00040 -0.00910 0.00000 -0.00911 -3.12744 D104 0.00810 -0.00017 -0.00277 0.00000 -0.00276 0.00534 D105 -3.14097 -0.00010 -0.00422 0.00000 -0.00422 3.13799 D106 -3.13008 -0.00010 -0.00114 0.00000 -0.00114 -3.13122 D107 0.00403 -0.00004 -0.00260 0.00000 -0.00259 0.00144 D108 0.00196 -0.00001 -0.00206 0.00000 -0.00206 -0.00009 D109 3.13952 0.00003 -0.00367 0.00000 -0.00367 3.13586 D110 -3.13212 -0.00007 -0.00060 0.00000 -0.00059 -3.13271 D111 0.00544 -0.00003 -0.00221 0.00000 -0.00220 0.00324 D112 -0.00547 0.00006 0.00188 0.00000 0.00188 -0.00359 D113 3.13398 0.00011 0.00304 0.00000 0.00304 3.13703 D114 3.14017 0.00002 0.00348 0.00000 0.00348 -3.13954 D115 -0.00357 0.00007 0.00465 0.00000 0.00465 0.00108 D116 -0.00107 0.00007 0.00316 0.00000 0.00316 0.00209 D117 3.12830 0.00023 0.00438 0.00000 0.00438 3.13268 D118 -3.14054 0.00001 0.00201 0.00000 0.00201 -3.13853 D119 -0.01117 0.00017 0.00322 0.00000 0.00323 -0.00794 D120 1.88292 -0.00053 0.16846 0.00000 0.16847 2.05139 D121 -1.36352 -0.00042 0.16804 0.00000 0.16804 -1.19548 D122 -1.30428 0.00086 0.20562 0.00000 0.20562 -1.09866 D123 1.73246 0.00096 0.20519 0.00000 0.20519 1.93765 D124 3.05660 0.00008 0.00435 0.00000 0.00435 3.06095 D125 -0.08950 0.00018 0.00541 0.00000 0.00541 -0.08409 D126 0.02010 -0.00016 0.00277 0.00000 0.00277 0.02287 D127 -3.12601 -0.00006 0.00383 0.00000 0.00383 -3.12218 D128 -3.04617 -0.00003 0.00312 0.00000 0.00312 -3.04305 D129 0.07357 0.00023 0.00304 0.00000 0.00304 0.07661 D130 -0.00911 0.00008 0.00169 0.00000 0.00169 -0.00743 D131 3.11063 0.00033 0.00161 0.00000 0.00161 3.11224 D132 -0.01512 0.00011 -0.00491 0.00000 -0.00491 -0.02004 D133 3.13147 0.00006 -0.00372 0.00000 -0.00372 3.12775 D134 3.13099 0.00000 -0.00597 0.00000 -0.00597 3.12502 D135 -0.00560 -0.00004 -0.00477 0.00000 -0.00477 -0.01037 D136 -0.00089 0.00001 0.00254 0.00000 0.00254 0.00165 D137 -3.13501 -0.00009 0.00099 0.00000 0.00099 -3.13403 D138 3.13568 0.00006 0.00134 0.00000 0.00134 3.13702 D139 0.00156 -0.00004 -0.00021 0.00000 -0.00021 0.00135 D140 0.01193 -0.00010 0.00188 0.00000 0.00188 0.01381 D141 -3.12660 -0.00014 0.00054 0.00000 0.00054 -3.12606 D142 -3.13714 0.00001 0.00343 0.00000 0.00343 -3.13371 D143 0.00752 -0.00004 0.00209 0.00000 0.00209 0.00962 D144 -0.00691 0.00005 -0.00397 0.00000 -0.00397 -0.01089 D145 -3.12661 -0.00022 -0.00410 0.00000 -0.00410 -3.13071 D146 3.13163 0.00010 -0.00264 0.00000 -0.00264 3.12899 D147 0.01193 -0.00018 -0.00277 0.00000 -0.00277 0.00917 Item Value Threshold Converged? Maximum Force 0.002697 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.893994 0.001800 NO RMS Displacement 0.183976 0.001200 NO Predicted change in Energy=-3.694398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295426 2.716795 1.198459 2 6 0 -1.598816 3.952814 0.610060 3 1 0 -1.777119 4.031206 -0.461376 4 1 0 -1.982383 4.854254 1.092813 5 1 0 -0.521717 3.907510 0.784113 6 6 0 -1.984558 2.613932 2.696947 7 1 0 -2.462682 1.736021 3.138505 8 1 0 -0.908041 2.546839 2.870788 9 1 0 -2.358162 3.498448 3.214602 10 6 0 -3.815566 2.801341 0.988872 11 1 0 -4.314233 1.936197 1.431592 12 1 0 -4.205406 3.700527 1.471001 13 1 0 -4.062288 2.843560 -0.071359 14 7 0 -1.757571 1.476790 0.580924 15 6 0 -1.805822 1.140813 -0.716876 16 6 0 -1.231428 -0.249480 -1.107692 17 6 0 -2.206073 -1.406139 -0.868434 18 6 0 -3.504067 -1.204998 -0.402102 19 6 0 -4.386765 -2.275143 -0.270144 20 6 0 -3.984476 -3.562599 -0.604935 21 6 0 -2.692799 -3.771994 -1.082255 22 6 0 -1.816004 -2.702355 -1.217279 23 1 0 -0.818007 -2.881280 -1.599264 24 1 0 -2.368295 -4.769225 -1.355035 25 1 0 -4.669379 -4.395244 -0.498776 26 1 0 -5.389620 -2.096781 0.099338 27 1 0 -3.841466 -0.212998 -0.132233 28 7 0 0.149057 -0.546336 -0.638300 29 6 0 1.246388 -0.436186 -1.621194 30 6 0 2.201770 0.729815 -1.436836 31 6 0 3.491557 0.618262 -1.962401 32 6 0 4.390648 1.675342 -1.873416 33 6 0 4.013711 2.861975 -1.249438 34 6 0 2.733464 2.978832 -0.718132 35 6 0 1.833343 1.919981 -0.812510 36 1 0 0.844234 2.025598 -0.386106 37 1 0 2.431201 3.896170 -0.226757 38 1 0 4.713751 3.685375 -1.173874 39 1 0 5.387879 1.569199 -2.283891 40 1 0 3.797184 -0.305739 -2.441667 41 1 0 1.818825 -1.361681 -1.637627 42 1 0 0.776979 -0.356623 -2.601980 43 6 0 0.373703 -0.934618 0.646340 44 6 0 1.723661 -1.477615 1.027886 45 6 0 2.484647 -0.790001 1.974717 46 6 0 3.692075 -1.317715 2.417654 47 6 0 4.136121 -2.546617 1.936178 48 6 0 3.369234 -3.245246 1.008456 49 6 0 2.169204 -2.710814 0.549506 50 1 0 1.574540 -3.267416 -0.165180 51 1 0 3.702576 -4.208303 0.641260 52 1 0 5.073724 -2.960566 2.287044 53 1 0 4.283236 -0.771998 3.143019 54 1 0 2.132246 0.158535 2.360984 55 8 0 -0.503351 -0.864018 1.514379 56 1 0 -1.134600 -0.155133 -2.187722 57 8 0 -2.281517 1.841746 -1.611973 58 1 0 -1.410806 0.748262 1.201588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1864320 0.1351257 0.1016454 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2948.2532734527 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.72D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000944 -0.000269 0.000288 Ang= -0.12 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999857 0.015980 0.003876 -0.003975 Ang= 1.94 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46311123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3411. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2605 1134. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3411. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2520 1778. Error on total polarization charges = 0.02372 SCF Done: E(RB3LYP) = -1267.99648555 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044878 -0.000087917 0.000204474 2 6 -0.000004930 0.000000558 -0.000062212 3 1 -0.000013130 0.000001458 0.000008489 4 1 -0.000003344 -0.000006577 -0.000000241 5 1 -0.000022200 0.000013091 0.000004615 6 6 -0.000015429 0.000012518 -0.000010553 7 1 0.000011086 0.000000286 0.000006915 8 1 0.000000024 0.000002670 -0.000003052 9 1 0.000006677 -0.000004021 0.000004845 10 6 -0.000010648 0.000010343 -0.000002902 11 1 0.000009882 -0.000011991 -0.000002910 12 1 0.000007388 -0.000007168 0.000004284 13 1 0.000027656 -0.000005967 -0.000003387 14 7 0.000032848 0.000103785 -0.000229577 15 6 -0.000021808 0.000138519 -0.000021421 16 6 0.000020996 -0.000116260 0.000151404 17 6 0.000056158 -0.000068206 0.000042668 18 6 -0.000073582 0.000036191 -0.000140141 19 6 0.000002780 0.000035803 0.000111097 20 6 0.000018893 -0.000093082 0.000011453 21 6 -0.000014572 0.000032966 -0.000087893 22 6 0.000005037 0.000065470 0.000062241 23 1 -0.000010763 -0.000021113 -0.000036267 24 1 -0.000002381 0.000002827 0.000022580 25 1 -0.000000331 0.000019832 0.000003684 26 1 -0.000002685 -0.000007071 -0.000004836 27 1 0.000000859 0.000003112 0.000022360 28 7 -0.000133220 0.000065816 -0.000085586 29 6 -0.000049360 0.000102555 0.000032977 30 6 0.000117942 -0.000115791 0.000093355 31 6 0.000012337 0.000073712 0.000001410 32 6 -0.000019065 0.000014926 -0.000000748 33 6 0.000025786 -0.000016738 -0.000004297 34 6 -0.000027067 0.000014818 -0.000035068 35 6 -0.000026219 0.000020245 0.000004441 36 1 0.000044162 0.000008831 -0.000017080 37 1 0.000013364 -0.000004730 0.000006566 38 1 -0.000004284 -0.000001399 -0.000008956 39 1 0.000000960 0.000002616 -0.000003821 40 1 0.000007416 0.000022244 0.000011162 41 1 -0.000028704 -0.000037186 -0.000079114 42 1 0.000003083 -0.000026315 -0.000015097 43 6 0.000091827 -0.000280802 0.000084576 44 6 0.000029366 0.000094384 -0.000067780 45 6 0.000039695 0.000008249 0.000002683 46 6 0.000001348 -0.000070482 -0.000004400 47 6 -0.000054300 0.000038111 0.000035162 48 6 0.000025342 0.000073356 -0.000030081 49 6 -0.000023561 -0.000083829 -0.000064115 50 1 -0.000009182 0.000010202 0.000046771 51 1 -0.000003464 0.000003558 0.000007903 52 1 0.000005523 0.000001520 -0.000000126 53 1 -0.000000909 0.000002970 -0.000004585 54 1 -0.000000400 -0.000020609 -0.000000723 55 8 -0.000054469 0.000188114 -0.000029838 56 1 0.000025770 -0.000024935 0.000041439 57 8 -0.000025706 -0.000056296 -0.000015966 58 1 -0.000033372 -0.000057175 0.000043222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280802 RMS 0.000056603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211797 RMS 0.000041483 Search for a local minimum. Step number 30 out of a maximum of 319 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 16 17 18 19 20 21 22 23 24 25 26 28 27 29 30 ITU= 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- -0.00054 0.00000 0.00048 0.00259 0.00353 Eigenvalues --- 0.00365 0.00421 0.00788 0.00860 0.00988 Eigenvalues --- 0.01323 0.01612 0.01711 0.01726 0.01995 Eigenvalues --- 0.02182 0.02206 0.02265 0.02268 0.02273 Eigenvalues --- 0.02283 0.02286 0.02291 0.02292 0.02293 Eigenvalues --- 0.02298 0.02299 0.02300 0.02303 0.02304 Eigenvalues --- 0.02306 0.02306 0.02309 0.02309 0.02312 Eigenvalues --- 0.02314 0.02330 0.02354 0.02407 0.03169 Eigenvalues --- 0.04099 0.04539 0.04795 0.05314 0.05488 Eigenvalues --- 0.05517 0.05527 0.05585 0.05634 0.05685 Eigenvalues --- 0.05703 0.05842 0.06368 0.06483 0.06831 Eigenvalues --- 0.07338 0.09148 0.10978 0.14711 0.15261 Eigenvalues --- 0.15490 0.15771 0.15852 0.15912 0.15961 Eigenvalues --- 0.15979 0.15993 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16007 0.16009 Eigenvalues --- 0.16013 0.16025 0.16039 0.16064 0.16137 Eigenvalues --- 0.17484 0.19975 0.21577 0.21907 0.21988 Eigenvalues --- 0.21998 0.22015 0.22061 0.22179 0.22379 Eigenvalues --- 0.23258 0.23411 0.23465 0.23649 0.24088 Eigenvalues --- 0.25059 0.25167 0.25745 0.26849 0.27770 Eigenvalues --- 0.28787 0.29358 0.29554 0.29682 0.30212 Eigenvalues --- 0.32209 0.32956 0.33959 0.34135 0.34359 Eigenvalues --- 0.34458 0.35009 0.35053 0.35071 0.35147 Eigenvalues --- 0.35162 0.35182 0.35213 0.35227 0.35305 Eigenvalues --- 0.35785 0.35920 0.35924 0.35949 0.35962 Eigenvalues --- 0.35970 0.35977 0.35988 0.36005 0.36010 Eigenvalues --- 0.36012 0.36024 0.36028 0.36053 0.36242 Eigenvalues --- 0.37022 0.37130 0.39622 0.41089 0.43338 Eigenvalues --- 0.43538 0.43571 0.43593 0.43770 0.44186 Eigenvalues --- 0.45674 0.47115 0.47296 0.47672 0.47907 Eigenvalues --- 0.47976 0.48164 0.48347 0.48379 0.48534 Eigenvalues --- 0.48575 0.48810 0.50192 0.56565 0.59586 Eigenvalues --- 0.91464 0.93768 5.59437 Eigenvalue 2 is 4.69D-07 Eigenvector: D94 D90 D95 D92 D91 1 -0.30731 -0.30263 -0.29271 -0.29144 -0.28802 D93 D44 D46 D48 D120 1 -0.27683 -0.15109 -0.14970 -0.14702 -0.14500 Use linear search instead of GDIIS. RFO step: Lambda=-5.68938644D-04 EMin=-5.38087280D-04 I= 1 Eig= -5.38D-04 Dot1= 7.89D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.89D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.90D-06. Quartic linear search produced a step of -0.00973. Iteration 1 RMS(Cart)= 0.12718975 RMS(Int)= 0.00359166 Iteration 2 RMS(Cart)= 0.01054913 RMS(Int)= 0.00005110 Iteration 3 RMS(Cart)= 0.00004164 RMS(Int)= 0.00004849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90257 -0.00006 0.00006 -0.00052 -0.00046 2.90211 R2 2.89855 0.00000 -0.00002 0.00082 0.00080 2.89935 R3 2.90422 0.00000 -0.00001 -0.00050 -0.00051 2.90371 R4 2.80817 -0.00005 0.00003 0.00043 0.00046 2.80862 R5 2.05790 -0.00001 -0.00000 0.00065 0.00064 2.05855 R6 2.06384 -0.00000 -0.00000 0.00026 0.00026 2.06411 R7 2.06360 0.00000 0.00000 0.00018 0.00018 2.06378 R8 2.06517 -0.00001 0.00001 0.00004 0.00005 2.06522 R9 2.06457 -0.00000 -0.00000 0.00027 0.00027 2.06484 R10 2.06138 -0.00001 0.00000 0.00014 0.00014 2.06152 R11 2.06417 0.00000 -0.00000 0.00015 0.00014 2.06431 R12 2.06401 -0.00001 0.00000 0.00044 0.00044 2.06445 R13 2.05862 0.00003 -0.00001 -0.00066 -0.00067 2.05795 R14 2.53498 -0.00003 0.00003 -0.00076 -0.00073 2.53425 R15 1.92365 0.00005 -0.00004 0.00162 0.00158 1.92523 R16 2.93704 0.00002 -0.00006 0.00022 0.00016 2.93720 R17 2.32888 -0.00006 0.00000 0.00062 0.00062 2.32951 R18 2.89383 -0.00001 0.00004 -0.00133 -0.00129 2.89255 R19 2.81194 -0.00012 0.00002 0.00269 0.00272 2.81466 R20 2.05689 0.00004 0.00000 -0.00046 -0.00046 2.05643 R21 2.63392 0.00006 -0.00009 0.00186 0.00177 2.63569 R22 2.64158 -0.00003 0.00006 -0.00077 -0.00072 2.64086 R23 2.63329 -0.00009 0.00005 -0.00060 -0.00055 2.63274 R24 2.04469 0.00001 0.00001 -0.00035 -0.00034 2.04435 R25 2.62629 0.00003 -0.00004 0.00104 0.00100 2.62729 R26 2.04758 -0.00000 -0.00000 0.00003 0.00003 2.04762 R27 2.63216 -0.00006 0.00005 -0.00061 -0.00056 2.63159 R28 2.04725 -0.00001 0.00000 0.00020 0.00021 2.04745 R29 2.62606 0.00003 -0.00003 0.00088 0.00085 2.62691 R30 2.04770 -0.00001 0.00000 0.00015 0.00015 2.04785 R31 2.04748 -0.00001 0.00001 0.00077 0.00078 2.04826 R32 2.79165 -0.00001 -0.00008 -0.00368 -0.00375 2.78790 R33 2.57137 -0.00005 -0.00001 -0.00180 -0.00181 2.56955 R34 2.86983 0.00002 0.00001 0.00312 0.00313 2.87296 R35 2.05667 0.00005 -0.00001 -0.00098 -0.00099 2.05569 R36 2.06025 -0.00000 0.00001 -0.00046 -0.00046 2.05979 R37 2.64036 -0.00007 0.00005 0.00212 0.00218 2.64253 R38 2.63345 0.00001 -0.00004 -0.00111 -0.00115 2.63231 R39 2.62781 0.00000 -0.00003 -0.00095 -0.00098 2.62683 R40 2.05006 -0.00002 0.00001 0.00074 0.00075 2.05080 R41 2.63176 -0.00001 0.00003 0.00150 0.00153 2.63329 R42 2.04774 -0.00000 0.00000 0.00014 0.00014 2.04788 R43 2.62867 -0.00000 -0.00003 -0.00104 -0.00107 2.62760 R44 2.04733 -0.00001 0.00000 0.00017 0.00017 2.04750 R45 2.63228 -0.00004 0.00004 0.00182 0.00186 2.63414 R46 2.04782 -0.00001 0.00000 0.00021 0.00021 2.04803 R47 2.04520 0.00001 0.00000 -0.00018 -0.00018 2.04502 R48 2.84265 -0.00008 0.00008 0.00226 0.00234 2.84498 R49 2.33570 0.00016 -0.00006 0.00028 0.00022 2.33593 R50 2.63778 -0.00001 0.00001 -0.00307 -0.00306 2.63472 R51 2.63760 0.00002 -0.00004 0.00061 0.00056 2.63816 R52 2.62703 0.00002 -0.00001 0.00226 0.00225 2.62928 R53 2.04677 -0.00002 0.00001 0.00063 0.00063 2.04740 R54 2.63154 -0.00007 0.00003 -0.00075 -0.00072 2.63082 R55 2.04705 -0.00000 0.00000 0.00002 0.00003 2.04708 R56 2.62996 0.00002 -0.00002 0.00142 0.00140 2.63135 R57 2.04716 -0.00000 0.00000 0.00017 0.00017 2.04733 R58 2.62959 -0.00005 0.00003 0.00004 0.00008 2.62966 R59 2.04704 -0.00001 0.00000 0.00003 0.00003 2.04708 R60 2.04772 -0.00004 0.00003 0.00138 0.00142 2.04914 A1 1.91378 -0.00003 -0.00002 0.00177 0.00175 1.91553 A2 1.93060 0.00001 0.00000 0.00085 0.00085 1.93145 A3 1.92639 0.00005 -0.00007 -0.00202 -0.00208 1.92431 A4 1.91494 0.00002 0.00003 -0.00091 -0.00088 1.91406 A5 1.85112 0.00000 -0.00003 -0.00025 -0.00028 1.85085 A6 1.92542 -0.00005 0.00008 0.00051 0.00060 1.92602 A7 1.93968 0.00002 -0.00003 -0.00086 -0.00089 1.93879 A8 1.91303 -0.00001 0.00001 0.00023 0.00024 1.91327 A9 1.93146 -0.00000 -0.00002 0.00103 0.00102 1.93248 A10 1.89439 -0.00000 0.00002 -0.00086 -0.00084 1.89356 A11 1.89790 0.00000 -0.00003 -0.00083 -0.00086 1.89703 A12 1.88620 -0.00001 0.00005 0.00130 0.00135 1.88755 A13 1.93899 -0.00001 0.00003 -0.00060 -0.00057 1.93842 A14 1.93828 0.00001 -0.00002 0.00071 0.00069 1.93898 A15 1.91752 -0.00000 0.00000 0.00017 0.00018 1.91770 A16 1.89386 0.00000 -0.00000 -0.00020 -0.00021 1.89365 A17 1.88578 0.00001 -0.00001 -0.00016 -0.00017 1.88561 A18 1.88784 -0.00000 0.00000 0.00006 0.00007 1.88791 A19 1.93127 -0.00001 0.00002 -0.00057 -0.00055 1.93072 A20 1.91573 0.00000 -0.00002 0.00096 0.00094 1.91667 A21 1.93786 -0.00000 -0.00001 0.00083 0.00082 1.93868 A22 1.88619 0.00001 -0.00002 -0.00011 -0.00013 1.88606 A23 1.89839 -0.00000 0.00003 -0.00135 -0.00132 1.89707 A24 1.89322 0.00000 -0.00001 0.00022 0.00020 1.89342 A25 2.21182 -0.00001 -0.00003 -0.00239 -0.00245 2.20937 A26 2.05683 0.00001 -0.00021 0.00316 0.00291 2.05974 A27 2.00742 -0.00000 -0.00012 0.00215 0.00200 2.00942 A28 2.04207 -0.00007 0.00006 -0.00059 -0.00054 2.04153 A29 2.18231 0.00006 -0.00001 -0.00002 -0.00004 2.18227 A30 2.05872 0.00000 -0.00005 0.00055 0.00049 2.05921 A31 1.98357 -0.00008 0.00002 -0.00666 -0.00663 1.97694 A32 2.02862 -0.00001 0.00009 0.00570 0.00578 2.03441 A33 1.77710 0.00004 -0.00005 -0.00334 -0.00338 1.77373 A34 1.97197 0.00006 -0.00011 -0.00115 -0.00125 1.97072 A35 1.85159 0.00002 0.00000 0.00637 0.00637 1.85796 A36 1.82117 -0.00003 0.00005 -0.00015 -0.00010 1.82107 A37 2.13646 -0.00005 -0.00001 0.00006 0.00005 2.13651 A38 2.07579 0.00006 -0.00003 0.00058 0.00055 2.07634 A39 2.06823 -0.00001 0.00004 -0.00060 -0.00055 2.06768 A40 2.10687 -0.00000 0.00000 -0.00002 -0.00002 2.10684 A41 2.10151 -0.00002 -0.00000 0.00053 0.00052 2.10203 A42 2.07480 0.00002 -0.00000 -0.00053 -0.00053 2.07427 A43 2.10047 0.00001 -0.00003 0.00007 0.00004 2.10052 A44 2.08536 0.00000 0.00000 0.00003 0.00003 2.08540 A45 2.09734 -0.00002 0.00002 -0.00010 -0.00007 2.09726 A46 2.08317 -0.00000 0.00001 0.00022 0.00023 2.08341 A47 2.10063 -0.00002 0.00001 0.00059 0.00060 2.10123 A48 2.09938 0.00002 -0.00003 -0.00082 -0.00085 2.09853 A49 2.09750 0.00000 0.00001 -0.00048 -0.00047 2.09703 A50 2.09709 0.00002 -0.00004 0.00002 -0.00002 2.09706 A51 2.08859 -0.00002 0.00003 0.00047 0.00050 2.08909 A52 2.10998 0.00000 -0.00005 0.00084 0.00079 2.11077 A53 2.09225 0.00004 0.00002 -0.00071 -0.00069 2.09156 A54 2.08095 -0.00004 0.00003 -0.00013 -0.00010 2.08085 A55 2.05372 -0.00021 0.00002 0.00365 0.00322 2.05694 A56 2.10355 0.00000 -0.00002 0.00274 0.00227 2.10582 A57 2.12562 0.00021 0.00001 -0.00765 -0.00807 2.11755 A58 2.03061 -0.00004 0.00010 -0.00657 -0.00650 2.02411 A59 1.91488 -0.00004 -0.00005 -0.00200 -0.00210 1.91278 A60 1.85893 0.00001 0.00005 0.00657 0.00664 1.86557 A61 1.90059 0.00014 -0.00009 -0.00371 -0.00384 1.89675 A62 1.90079 -0.00006 -0.00000 0.00693 0.00694 1.90774 A63 1.84932 -0.00001 -0.00001 -0.00035 -0.00035 1.84896 A64 2.06436 0.00020 -0.00019 -0.00367 -0.00392 2.06044 A65 2.14575 -0.00021 0.00019 0.00530 0.00543 2.15117 A66 2.07231 0.00001 0.00000 -0.00095 -0.00098 2.07134 A67 2.10841 -0.00001 0.00000 0.00042 0.00044 2.10884 A68 2.08776 0.00001 -0.00001 0.00078 0.00076 2.08852 A69 2.08701 0.00000 0.00001 -0.00119 -0.00119 2.08582 A70 2.09600 0.00001 -0.00000 0.00029 0.00029 2.09629 A71 2.09015 -0.00000 0.00000 -0.00032 -0.00032 2.08983 A72 2.09701 -0.00000 -0.00000 0.00003 0.00003 2.09704 A73 2.08497 0.00000 -0.00001 -0.00053 -0.00055 2.08441 A74 2.09895 0.00000 -0.00001 0.00039 0.00038 2.09933 A75 2.09926 -0.00001 0.00002 0.00017 0.00019 2.09944 A76 2.10018 -0.00002 0.00002 0.00021 0.00023 2.10041 A77 2.09557 0.00001 0.00002 0.00058 0.00060 2.09617 A78 2.08744 0.00002 -0.00004 -0.00079 -0.00083 2.08661 A79 2.10449 0.00002 -0.00002 0.00057 0.00057 2.10507 A80 2.09610 -0.00003 0.00003 0.00011 0.00013 2.09623 A81 2.08254 0.00002 -0.00001 -0.00066 -0.00068 2.08186 A82 2.08361 0.00013 -0.00014 -0.00118 -0.00131 2.08229 A83 2.12891 -0.00016 0.00010 0.00262 0.00272 2.13163 A84 2.07064 0.00003 0.00003 -0.00141 -0.00138 2.06925 A85 2.07543 0.00002 0.00022 0.00917 0.00938 2.08481 A86 2.11585 0.00000 -0.00027 -0.01148 -0.01176 2.10409 A87 2.08713 -0.00002 0.00005 0.00290 0.00294 2.09008 A88 2.09745 0.00002 -0.00005 -0.00215 -0.00220 2.09525 A89 2.08971 0.00000 0.00004 0.00403 0.00407 2.09378 A90 2.09602 -0.00002 0.00001 -0.00188 -0.00187 2.09415 A91 2.09646 -0.00000 0.00002 0.00086 0.00087 2.09733 A92 2.08991 0.00000 -0.00000 -0.00106 -0.00106 2.08885 A93 2.09680 0.00000 -0.00001 0.00022 0.00020 2.09700 A94 2.09182 -0.00001 0.00001 0.00015 0.00015 2.09197 A95 2.09579 0.00001 -0.00001 -0.00043 -0.00043 2.09536 A96 2.09556 0.00000 -0.00000 0.00028 0.00028 2.09583 A97 2.09702 0.00003 -0.00002 -0.00062 -0.00064 2.09638 A98 2.09750 -0.00002 0.00002 0.00036 0.00038 2.09788 A99 2.08866 -0.00001 0.00000 0.00026 0.00026 2.08892 A100 2.09622 -0.00001 -0.00001 -0.00103 -0.00104 2.09518 A101 2.09984 -0.00001 -0.00007 -0.00154 -0.00162 2.09822 A102 2.08692 0.00001 0.00008 0.00253 0.00261 2.08953 D1 3.10927 0.00000 0.00023 0.00993 0.01015 3.11942 D2 -1.07997 0.00000 0.00024 0.00847 0.00871 -1.07126 D3 0.99868 -0.00001 0.00030 0.01086 0.01115 1.00983 D4 -1.05967 0.00001 0.00025 0.01051 0.01076 -1.04891 D5 1.03428 0.00001 0.00026 0.00905 0.00931 1.04359 D6 3.11293 -0.00000 0.00032 0.01144 0.01176 3.12469 D7 1.07618 -0.00001 0.00031 0.01036 0.01067 1.08685 D8 -3.11306 -0.00001 0.00032 0.00890 0.00923 -3.10383 D9 -1.03441 -0.00003 0.00038 0.01129 0.01167 -1.02274 D10 -3.13316 -0.00001 -0.00008 0.01060 0.01053 -3.12263 D11 -1.02352 -0.00002 -0.00007 0.01042 0.01035 -1.01318 D12 1.06431 -0.00002 -0.00008 0.01106 0.01099 1.07529 D13 1.02636 -0.00001 -0.00008 0.00899 0.00891 1.03526 D14 3.13599 -0.00002 -0.00008 0.00881 0.00873 -3.13846 D15 -1.05936 -0.00002 -0.00009 0.00945 0.00937 -1.05000 D16 -1.05314 0.00003 -0.00018 0.00901 0.00882 -1.04431 D17 1.05650 0.00003 -0.00018 0.00882 0.00864 1.06514 D18 -3.13886 0.00003 -0.00018 0.00947 0.00928 -3.12957 D19 -3.11407 0.00001 0.00012 -0.00777 -0.00766 -3.12173 D20 -1.03384 0.00002 0.00010 -0.00766 -0.00756 -1.04141 D21 1.05925 0.00002 0.00006 -0.00624 -0.00617 1.05308 D22 -1.00051 -0.00001 0.00011 -0.00561 -0.00550 -1.00601 D23 1.07972 -0.00000 0.00009 -0.00550 -0.00541 1.07431 D24 -3.11037 0.00000 0.00006 -0.00407 -0.00401 -3.11438 D25 1.03270 -0.00002 0.00014 -0.00615 -0.00600 1.02670 D26 3.11293 -0.00001 0.00012 -0.00604 -0.00591 3.10702 D27 -1.07716 -0.00001 0.00009 -0.00461 -0.00452 -1.08168 D28 -1.06968 -0.00002 -0.00009 0.03117 0.03108 -1.03860 D29 2.20684 -0.00006 0.00183 0.00345 0.00528 2.21212 D30 -3.14140 -0.00001 -0.00001 0.03028 0.03026 -3.11113 D31 0.13512 -0.00005 0.00190 0.00256 0.00446 0.13958 D32 1.06920 -0.00001 -0.00007 0.03123 0.03115 1.10036 D33 -1.93747 -0.00005 0.00184 0.00351 0.00535 -1.93211 D34 -3.09063 -0.00007 0.00080 -0.02794 -0.02713 -3.11777 D35 0.03638 -0.00006 0.00087 -0.03374 -0.03287 0.00350 D36 -0.08067 -0.00003 -0.00109 -0.00082 -0.00190 -0.08258 D37 3.04634 -0.00001 -0.00102 -0.00662 -0.00764 3.03870 D38 1.42172 -0.00002 0.00110 0.00889 0.00998 1.43171 D39 -0.91199 -0.00002 0.00115 0.01186 0.01301 -0.89899 D40 -2.87835 -0.00001 0.00109 0.01165 0.01274 -2.86560 D41 -1.70636 -0.00003 0.00104 0.01428 0.01531 -1.69105 D42 2.24312 -0.00003 0.00109 0.01725 0.01833 2.26145 D43 0.27676 -0.00002 0.00102 0.01704 0.01807 0.29483 D44 0.04904 -0.00001 -0.00009 -0.00604 -0.00614 0.04290 D45 3.11055 0.00000 -0.00006 -0.00544 -0.00551 3.10504 D46 2.40920 -0.00004 -0.00005 -0.00558 -0.00563 2.40357 D47 -0.81248 -0.00003 -0.00002 -0.00498 -0.00500 -0.81748 D48 -1.88900 -0.00003 -0.00004 -0.00258 -0.00262 -1.89162 D49 1.17250 -0.00002 -0.00001 -0.00198 -0.00198 1.17052 D50 -1.78629 -0.00006 -0.00020 -0.06913 -0.06943 -1.85572 D51 1.38120 -0.00008 -0.00017 -0.01494 -0.01501 1.36619 D52 2.15798 0.00000 -0.00021 -0.06367 -0.06399 2.09399 D53 -0.95771 -0.00002 -0.00018 -0.00949 -0.00957 -0.96728 D54 0.15463 -0.00003 -0.00018 -0.07060 -0.07089 0.08374 D55 -2.96106 -0.00005 -0.00016 -0.01642 -0.01647 -2.97753 D56 3.07643 -0.00000 0.00014 0.00087 0.00102 3.07745 D57 -0.06966 0.00001 0.00014 -0.00461 -0.00447 -0.07413 D58 0.01460 -0.00001 0.00012 0.00022 0.00034 0.01494 D59 -3.13150 -0.00001 0.00011 -0.00526 -0.00515 -3.13665 D60 -3.08321 0.00000 -0.00009 0.00135 0.00125 -3.08196 D61 0.05765 0.00001 -0.00011 0.00139 0.00128 0.05893 D62 -0.01855 0.00001 -0.00007 0.00195 0.00189 -0.01666 D63 3.12231 0.00001 -0.00008 0.00199 0.00191 3.12423 D64 -0.00180 0.00001 -0.00008 -0.00222 -0.00230 -0.00410 D65 3.13596 0.00000 -0.00004 -0.00170 -0.00175 3.13421 D66 -3.13896 0.00000 -0.00007 0.00318 0.00311 -3.13585 D67 -0.00120 -0.00000 -0.00004 0.00369 0.00366 0.00246 D68 -0.00737 0.00000 -0.00002 0.00202 0.00200 -0.00537 D69 3.13746 0.00000 -0.00003 0.00448 0.00445 -3.14128 D70 3.13808 0.00001 -0.00005 0.00149 0.00144 3.13953 D71 -0.00028 0.00000 -0.00007 0.00396 0.00390 0.00362 D72 0.00346 -0.00001 0.00007 0.00015 0.00022 0.00369 D73 -3.13259 -0.00000 0.00007 -0.00312 -0.00305 -3.13565 D74 -3.14136 -0.00000 0.00009 -0.00231 -0.00222 3.13960 D75 0.00577 -0.00000 0.00008 -0.00558 -0.00550 0.00027 D76 0.00968 0.00000 -0.00003 -0.00216 -0.00218 0.00750 D77 -3.13119 -0.00000 -0.00001 -0.00219 -0.00221 -3.13340 D78 -3.13742 -0.00000 -0.00002 0.00110 0.00108 -3.13635 D79 0.00490 -0.00001 -0.00001 0.00106 0.00105 0.00595 D80 1.90814 -0.00016 -0.00129 -0.12038 -0.12174 1.78640 D81 -2.20825 -0.00004 -0.00138 -0.13215 -0.13358 -2.34183 D82 -0.21411 -0.00007 -0.00139 -0.13007 -0.13152 -0.34563 D83 -1.25971 -0.00014 -0.00131 -0.17512 -0.17638 -1.43609 D84 0.90709 -0.00002 -0.00141 -0.18689 -0.18823 0.71887 D85 2.90124 -0.00005 -0.00142 -0.18482 -0.18617 2.71507 D86 2.93995 -0.00007 -0.00012 0.00815 0.00811 2.94807 D87 -0.19289 -0.00008 0.00026 0.00380 0.00413 -0.18875 D88 -0.17465 -0.00009 -0.00009 0.06443 0.06427 -0.11038 D89 2.97569 -0.00010 0.00028 0.06008 0.06029 3.03598 D90 2.71901 0.00005 0.00231 0.10210 0.10442 2.82343 D91 -0.46530 0.00003 0.00249 0.12090 0.12341 -0.34189 D92 0.54490 0.00002 0.00238 0.11288 0.11524 0.66014 D93 -2.63942 0.00000 0.00256 0.13169 0.13424 -2.50518 D94 -1.46421 -0.00001 0.00245 0.11157 0.11401 -1.35021 D95 1.63465 -0.00003 0.00263 0.13037 0.13301 1.76766 D96 3.09393 -0.00000 0.00010 0.01842 0.01846 3.11239 D97 -0.05270 -0.00000 0.00012 0.02096 0.02104 -0.03166 D98 -0.00677 0.00002 -0.00007 0.00026 0.00019 -0.00658 D99 3.12978 0.00002 -0.00006 0.00281 0.00276 3.13255 D100 -3.09562 -0.00000 -0.00010 -0.01780 -0.01794 -3.11357 D101 0.05706 -0.00002 -0.00009 -0.02048 -0.02060 0.03646 D102 0.00306 -0.00002 0.00008 0.00102 0.00110 0.00416 D103 -3.12744 -0.00003 0.00009 -0.00165 -0.00156 -3.12900 D104 0.00534 -0.00001 0.00003 -0.00041 -0.00039 0.00495 D105 3.13799 -0.00000 0.00004 0.00009 0.00013 3.13812 D106 -3.13122 -0.00001 0.00001 -0.00296 -0.00297 -3.13419 D107 0.00144 -0.00001 0.00003 -0.00246 -0.00245 -0.00101 D108 -0.00009 -0.00000 0.00002 -0.00071 -0.00069 -0.00078 D109 3.13586 0.00000 0.00004 0.00417 0.00421 3.14007 D110 -3.13271 -0.00001 0.00001 -0.00121 -0.00121 -3.13392 D111 0.00324 -0.00000 0.00002 0.00367 0.00369 0.00693 D112 -0.00359 0.00000 -0.00002 0.00199 0.00197 -0.00162 D113 3.13703 0.00001 -0.00003 0.00060 0.00056 3.13759 D114 -3.13954 -0.00000 -0.00003 -0.00290 -0.00293 3.14072 D115 0.00108 0.00001 -0.00005 -0.00429 -0.00434 -0.00326 D116 0.00209 0.00001 -0.00003 -0.00216 -0.00220 -0.00011 D117 3.13268 0.00002 -0.00004 0.00050 0.00044 3.13311 D118 -3.13853 -0.00000 -0.00002 -0.00078 -0.00080 -3.13933 D119 -0.00794 0.00001 -0.00003 0.00188 0.00184 -0.00611 D120 2.05139 -0.00002 -0.00164 -0.15826 -0.15989 1.89150 D121 -1.19548 -0.00002 -0.00163 -0.15165 -0.15328 -1.34876 D122 -1.09866 -0.00001 -0.00200 -0.15403 -0.15603 -1.25469 D123 1.93765 -0.00001 -0.00200 -0.14742 -0.14943 1.78823 D124 3.06095 -0.00001 -0.00004 0.00041 0.00041 3.06136 D125 -0.08409 -0.00000 -0.00005 0.00352 0.00350 -0.08059 D126 0.02287 -0.00000 -0.00003 -0.00520 -0.00523 0.01764 D127 -3.12218 0.00000 -0.00004 -0.00209 -0.00214 -3.12431 D128 -3.04305 0.00001 -0.00003 -0.00503 -0.00502 -3.04807 D129 0.07661 0.00002 -0.00003 -0.00724 -0.00724 0.06937 D130 -0.00743 0.00000 -0.00002 0.00199 0.00198 -0.00544 D131 3.11224 0.00002 -0.00002 -0.00022 -0.00024 3.11200 D132 -0.02004 0.00000 0.00005 0.00564 0.00569 -0.01435 D133 3.12775 0.00000 0.00004 0.00283 0.00287 3.13062 D134 3.12502 -0.00000 0.00006 0.00251 0.00258 3.12761 D135 -0.01037 -0.00000 0.00005 -0.00030 -0.00024 -0.01062 D136 0.00165 0.00000 -0.00002 -0.00282 -0.00285 -0.00121 D137 -3.13403 -0.00000 -0.00001 -0.00223 -0.00225 -3.13628 D138 3.13702 0.00000 -0.00001 -0.00001 -0.00002 3.13700 D139 0.00135 -0.00001 0.00000 0.00058 0.00058 0.00193 D140 0.01381 -0.00000 -0.00002 -0.00036 -0.00038 0.01343 D141 -3.12606 -0.00001 -0.00001 0.00008 0.00008 -3.12598 D142 -3.13371 0.00000 -0.00003 -0.00095 -0.00099 -3.13469 D143 0.00962 -0.00000 -0.00002 -0.00052 -0.00053 0.00908 D144 -0.01089 0.00000 0.00004 0.00075 0.00079 -0.01009 D145 -3.13071 -0.00001 0.00004 0.00300 0.00306 -3.12765 D146 3.12899 0.00001 0.00003 0.00032 0.00034 3.12933 D147 0.00917 -0.00001 0.00003 0.00257 0.00260 0.01177 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.570889 0.001800 NO RMS Displacement 0.129032 0.001200 NO Predicted change in Energy=-1.770592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279164 2.662827 1.320049 2 6 0 -1.567890 3.908975 0.772627 3 1 0 -1.750709 4.027400 -0.294709 4 1 0 -1.937224 4.798295 1.288159 5 1 0 -0.490397 3.842824 0.937942 6 6 0 -1.975895 2.507925 2.816052 7 1 0 -2.456891 1.615399 3.223970 8 1 0 -0.900303 2.433945 2.993679 9 1 0 -2.352123 3.373986 3.362377 10 6 0 -3.797438 2.768189 1.108359 11 1 0 -4.304544 1.890693 1.515980 12 1 0 -4.182706 3.651537 1.622879 13 1 0 -4.040481 2.851574 0.050084 14 7 0 -1.749585 1.438526 0.664609 15 6 0 -1.767509 1.162969 -0.647720 16 6 0 -1.178054 -0.205942 -1.088710 17 6 0 -2.163742 -1.366760 -0.934219 18 6 0 -3.473300 -1.181647 -0.491372 19 6 0 -4.363699 -2.251739 -0.436039 20 6 0 -3.959366 -3.523037 -0.827521 21 6 0 -2.657200 -3.715900 -1.281883 22 6 0 -1.771564 -2.645904 -1.337887 23 1 0 -0.763895 -2.811471 -1.701225 24 1 0 -2.330267 -4.700367 -1.595398 25 1 0 -4.651352 -4.355652 -0.785035 26 1 0 -5.374487 -2.086728 -0.082254 27 1 0 -3.812067 -0.203905 -0.175784 28 7 0 0.187152 -0.534383 -0.591907 29 6 0 1.305065 -0.465998 -1.552156 30 6 0 2.189020 0.767339 -1.458159 31 6 0 3.455355 0.715462 -2.049037 32 6 0 4.297272 1.821345 -2.027626 33 6 0 3.887444 2.999989 -1.407450 34 6 0 2.631704 3.058390 -0.813230 35 6 0 1.788311 1.948851 -0.838653 36 1 0 0.817787 2.010734 -0.363931 37 1 0 2.303363 3.968352 -0.324634 38 1 0 4.541963 3.863225 -1.387862 39 1 0 5.276339 1.760580 -2.488194 40 1 0 3.787144 -0.199739 -2.528687 41 1 0 1.929444 -1.350768 -1.448754 42 1 0 0.869482 -0.521980 -2.549764 43 6 0 0.374465 -0.974420 0.680965 44 6 0 1.714550 -1.534371 1.077397 45 6 0 2.541413 -0.798440 1.925091 46 6 0 3.739284 -1.343916 2.376118 47 6 0 4.108277 -2.631638 1.996966 48 6 0 3.274864 -3.375135 1.165366 49 6 0 2.083120 -2.827141 0.700737 50 1 0 1.432639 -3.416448 0.064007 51 1 0 3.549653 -4.382982 0.878653 52 1 0 5.039075 -3.056434 2.353226 53 1 0 4.382070 -0.762972 3.026345 54 1 0 2.250961 0.199054 2.232461 55 8 0 -0.524022 -0.935436 1.529017 56 1 0 -1.046305 -0.053718 -2.158139 57 8 0 -2.231738 1.900655 -1.519452 58 1 0 -1.415001 0.683181 1.260788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1808272 0.1355448 0.1025366 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2944.4847467955 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.07D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.84D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999941 -0.010803 -0.000532 -0.001260 Ang= -1.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46476288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2052 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3794. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-13 for 3178 3118. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -1267.99638599 A.U. after 15 cycles NFock= 15 Conv=0.16D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261184 -0.000453581 -0.000024035 2 6 0.000215088 0.000427976 0.000083096 3 1 -0.000334350 -0.000015477 0.000038789 4 1 -0.000079710 -0.000129338 -0.000007589 5 1 -0.000213095 0.000160718 -0.000109740 6 6 0.000069592 -0.000016564 0.000162845 7 1 -0.000008914 0.000051604 0.000006550 8 1 0.000084691 0.000037953 -0.000078050 9 1 0.000044624 -0.000048071 0.000032845 10 6 -0.000145089 0.000056099 -0.000269051 11 1 -0.000049048 0.000014468 0.000022514 12 1 0.000091282 -0.000146914 0.000037290 13 1 0.000309000 -0.000028315 0.000105238 14 7 -0.000028891 0.000129841 0.000330502 15 6 -0.000316936 0.000349678 -0.000211466 16 6 -0.000123215 0.000250465 0.000859452 17 6 0.000507825 0.000298964 -0.000888334 18 6 -0.000375076 -0.000553537 0.000125004 19 6 0.000179241 -0.000258574 -0.000069668 20 6 0.000210833 0.000163235 0.000000890 21 6 -0.000311000 0.000001111 0.000184083 22 6 0.000127126 -0.000432192 0.000111805 23 1 0.000091056 0.000167885 -0.000371809 24 1 0.000090900 0.000078168 0.000110480 25 1 -0.000177406 0.000091532 0.000053605 26 1 0.000020039 -0.000022409 0.000007847 27 1 0.000168550 0.000101142 0.000119140 28 7 -0.000469723 -0.001423027 -0.001314333 29 6 -0.000170574 0.001753324 0.001095890 30 6 0.000340790 -0.000720122 0.000389340 31 6 0.000307731 0.000217730 -0.000058087 32 6 -0.000100431 0.000084269 -0.000021382 33 6 0.000328415 0.000099657 -0.000109911 34 6 -0.000066654 -0.000117497 -0.000124726 35 6 0.000113956 0.000003572 -0.000121190 36 1 -0.000187900 -0.000262832 0.000209670 37 1 0.000106408 -0.000091494 0.000049331 38 1 -0.000134848 -0.000110871 -0.000093424 39 1 0.000016192 0.000069181 -0.000009946 40 1 -0.000174501 0.000195498 -0.000065951 41 1 -0.000444954 0.000108457 -0.000674164 42 1 0.000609228 0.000262215 0.000244395 43 6 -0.000566401 0.000668926 -0.000175577 44 6 0.000763568 0.000068845 -0.000358793 45 6 -0.000435229 -0.000228083 0.000457587 46 6 0.000193938 -0.000032973 0.000001588 47 6 -0.000030537 0.000035043 -0.000118299 48 6 -0.000028668 0.000371947 0.000250885 49 6 -0.000526553 -0.000178270 -0.000664992 50 1 -0.000039472 -0.000057820 0.000728430 51 1 0.000025114 -0.000009654 0.000073378 52 1 0.000055907 0.000041100 -0.000055867 53 1 -0.000039586 -0.000024395 -0.000043410 54 1 0.000143119 -0.000128462 -0.000070610 55 8 0.000316293 -0.000016840 -0.000110422 56 1 0.000309364 -0.000434668 -0.000020539 57 8 -0.000278487 -0.000805220 -0.000076922 58 1 0.000278563 0.000386598 0.000425818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753324 RMS 0.000344334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002606575 RMS 0.000317043 Search for a local minimum. Step number 31 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 27 31 30 ITU= 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -1.30353 0.00000 0.00051 0.00126 0.00263 Eigenvalues --- 0.00354 0.00361 0.00419 0.00761 0.00833 Eigenvalues --- 0.01261 0.01576 0.01663 0.01715 0.01766 Eigenvalues --- 0.02016 0.02197 0.02251 0.02269 0.02272 Eigenvalues --- 0.02282 0.02287 0.02290 0.02291 0.02292 Eigenvalues --- 0.02297 0.02298 0.02300 0.02301 0.02302 Eigenvalues --- 0.02305 0.02306 0.02308 0.02308 0.02310 Eigenvalues --- 0.02315 0.02327 0.02339 0.02418 0.02438 Eigenvalues --- 0.03584 0.04371 0.04570 0.04805 0.05317 Eigenvalues --- 0.05427 0.05519 0.05534 0.05546 0.05684 Eigenvalues --- 0.05690 0.05713 0.06136 0.06443 0.06538 Eigenvalues --- 0.06869 0.07706 0.10488 0.11730 0.14386 Eigenvalues --- 0.15266 0.15593 0.15851 0.15930 0.15959 Eigenvalues --- 0.15967 0.15986 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16009 0.16010 Eigenvalues --- 0.16010 0.16018 0.16025 0.16058 0.16128 Eigenvalues --- 0.16175 0.18247 0.19842 0.21660 0.21987 Eigenvalues --- 0.21997 0.22007 0.22036 0.22134 0.22267 Eigenvalues --- 0.22609 0.23116 0.23432 0.23465 0.23666 Eigenvalues --- 0.24377 0.25037 0.25222 0.26826 0.27649 Eigenvalues --- 0.28522 0.29192 0.29422 0.29609 0.30165 Eigenvalues --- 0.30999 0.32771 0.33396 0.33937 0.34355 Eigenvalues --- 0.34495 0.34929 0.35022 0.35053 0.35075 Eigenvalues --- 0.35149 0.35183 0.35198 0.35230 0.35374 Eigenvalues --- 0.35708 0.35846 0.35923 0.35931 0.35959 Eigenvalues --- 0.35969 0.35976 0.35989 0.36004 0.36008 Eigenvalues --- 0.36012 0.36024 0.36025 0.36051 0.36203 Eigenvalues --- 0.36367 0.37432 0.40074 0.40913 0.43344 Eigenvalues --- 0.43528 0.43566 0.43602 0.43728 0.44165 Eigenvalues --- 0.44914 0.46962 0.47109 0.47647 0.47749 Eigenvalues --- 0.47930 0.48072 0.48222 0.48392 0.48458 Eigenvalues --- 0.48537 0.48606 0.50170 0.52459 0.57550 Eigenvalues --- 0.60761 0.91749 0.94171 RFO step: Lambda=-1.30353149D+00 EMin=-1.30353144D+00 I= 1 Eig= -1.30D+00 Dot1= 1.40D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.40D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.79D-05. Quartic linear search produced a step of -0.86351. Maximum step size ( 0.360) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.44584272 RMS(Int)= 0.01680033 Iteration 2 RMS(Cart)= 0.12392199 RMS(Int)= 0.00176005 Iteration 3 RMS(Cart)= 0.00472071 RMS(Int)= 0.00099332 Iteration 4 RMS(Cart)= 0.00000378 RMS(Int)= 0.00099332 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90211 -0.00000 0.00040 0.00599 0.00640 2.90850 R2 2.89935 -0.00020 -0.00069 -0.00213 -0.00283 2.89653 R3 2.90371 0.00006 0.00044 0.01365 0.01409 2.91780 R4 2.80862 0.00002 -0.00039 -0.00230 -0.00269 2.80593 R5 2.05855 -0.00033 -0.00056 -0.00506 -0.00561 2.05294 R6 2.06411 -0.00008 -0.00023 -0.00234 -0.00257 2.06154 R7 2.06378 -0.00011 -0.00015 -0.01256 -0.01271 2.05107 R8 2.06522 -0.00002 -0.00004 0.00186 0.00182 2.06704 R9 2.06484 -0.00010 -0.00023 -0.00054 -0.00077 2.06407 R10 2.06152 -0.00005 -0.00012 -0.00236 -0.00248 2.05903 R11 2.06431 -0.00001 -0.00012 -0.00154 -0.00166 2.06265 R12 2.06445 -0.00016 -0.00038 -0.00695 -0.00733 2.05712 R13 2.05795 0.00031 0.00058 0.01162 0.01220 2.07015 R14 2.53425 0.00013 0.00063 -0.00577 -0.00514 2.52911 R15 1.92523 -0.00060 -0.00136 -0.01610 -0.01747 1.90776 R16 2.93720 0.00026 -0.00014 0.08381 0.08367 3.02087 R17 2.32951 -0.00071 -0.00054 0.00876 0.00822 2.33773 R18 2.89255 0.00067 0.00111 0.04273 0.04384 2.93639 R19 2.81466 -0.00069 -0.00235 0.09830 0.09595 2.91061 R20 2.05643 0.00033 0.00040 -0.01341 -0.01301 2.04342 R21 2.63569 -0.00051 -0.00153 -0.01589 -0.01741 2.61828 R22 2.64086 0.00024 0.00062 0.01334 0.01399 2.65485 R23 2.63274 -0.00003 0.00047 0.00399 0.00445 2.63719 R24 2.04435 0.00009 0.00030 0.01239 0.01268 2.05703 R25 2.62729 -0.00032 -0.00087 -0.00062 -0.00152 2.62577 R26 2.04762 -0.00003 -0.00003 0.00106 0.00103 2.04864 R27 2.63159 -0.00002 0.00049 0.01177 0.01225 2.64384 R28 2.04745 -0.00008 -0.00018 -0.00094 -0.00112 2.04633 R29 2.62691 -0.00025 -0.00073 -0.00104 -0.00175 2.62516 R30 2.04785 -0.00009 -0.00013 -0.00197 -0.00210 2.04575 R31 2.04826 -0.00034 -0.00068 0.00478 0.00410 2.05236 R32 2.78790 -0.00012 0.00324 0.03668 0.03992 2.82782 R33 2.56955 0.00007 0.00156 -0.03281 -0.03125 2.53831 R34 2.87296 -0.00018 -0.00270 0.02190 0.01920 2.89216 R35 2.05569 0.00011 0.00085 0.01048 0.01133 2.06702 R36 2.05979 0.00059 0.00039 -0.00524 -0.00484 2.05495 R37 2.64253 -0.00040 -0.00188 -0.01059 -0.01244 2.63009 R38 2.63231 -0.00025 0.00099 0.01523 0.01624 2.64854 R39 2.62683 -0.00018 0.00084 0.01292 0.01377 2.64060 R40 2.05080 -0.00022 -0.00064 -0.00499 -0.00564 2.04516 R41 2.63329 -0.00029 -0.00132 -0.02349 -0.02483 2.60846 R42 2.04788 -0.00005 -0.00012 -0.00015 -0.00027 2.04761 R43 2.62760 -0.00018 0.00093 0.00732 0.00821 2.63581 R44 2.04750 -0.00009 -0.00015 -0.00154 -0.00169 2.04582 R45 2.63414 -0.00015 -0.00161 -0.00333 -0.00495 2.62919 R46 2.04803 -0.00011 -0.00018 -0.00494 -0.00512 2.04291 R47 2.04502 -0.00028 0.00016 -0.03695 -0.03680 2.00822 R48 2.84498 0.00015 -0.00202 -0.03065 -0.03267 2.81231 R49 2.33593 -0.00011 -0.00019 -0.01548 -0.01568 2.32025 R50 2.63472 0.00048 0.00264 0.02803 0.03066 2.66538 R51 2.63816 -0.00014 -0.00049 -0.00493 -0.00540 2.63276 R52 2.62928 -0.00014 -0.00194 0.00146 -0.00051 2.62876 R53 2.04740 -0.00018 -0.00055 -0.00382 -0.00437 2.04303 R54 2.63082 -0.00026 0.00062 0.00117 0.00177 2.63259 R55 2.04708 -0.00000 -0.00002 0.00118 0.00116 2.04823 R56 2.63135 -0.00029 -0.00121 -0.00259 -0.00379 2.62756 R57 2.04733 -0.00008 -0.00015 -0.00219 -0.00234 2.04499 R58 2.62966 -0.00023 -0.00006 0.00214 0.00211 2.63177 R59 2.04708 -0.00002 -0.00003 0.00182 0.00179 2.04887 R60 2.04914 -0.00054 -0.00122 0.00659 0.00537 2.05451 A1 1.91553 -0.00040 -0.00151 -0.02789 -0.02926 1.88627 A2 1.93145 -0.00004 -0.00074 -0.01500 -0.01543 1.91602 A3 1.92431 0.00054 0.00180 0.06948 0.07138 1.99569 A4 1.91406 0.00032 0.00076 0.02121 0.02147 1.93554 A5 1.85085 -0.00003 0.00024 -0.01528 -0.01463 1.83621 A6 1.92602 -0.00039 -0.00051 -0.03255 -0.03295 1.89307 A7 1.93879 0.00020 0.00077 0.00581 0.00655 1.94534 A8 1.91327 -0.00007 -0.00021 0.00078 0.00056 1.91383 A9 1.93248 -0.00016 -0.00088 0.00306 0.00216 1.93464 A10 1.89356 0.00001 0.00072 -0.00059 0.00012 1.89367 A11 1.89703 0.00007 0.00075 0.00290 0.00361 1.90064 A12 1.88755 -0.00004 -0.00116 -0.01250 -0.01367 1.87388 A13 1.93842 0.00003 0.00049 0.00255 0.00304 1.94147 A14 1.93898 -0.00007 -0.00060 -0.00133 -0.00193 1.93705 A15 1.91770 -0.00003 -0.00015 -0.00264 -0.00279 1.91491 A16 1.89365 0.00002 0.00018 -0.00221 -0.00202 1.89163 A17 1.88561 0.00001 0.00015 0.00371 0.00385 1.88947 A18 1.88791 0.00004 -0.00006 0.00000 -0.00006 1.88785 A19 1.93072 0.00003 0.00047 -0.00399 -0.00354 1.92717 A20 1.91667 -0.00005 -0.00081 -0.01128 -0.01216 1.90451 A21 1.93868 -0.00014 -0.00071 -0.01722 -0.01802 1.92067 A22 1.88606 0.00003 0.00011 0.01061 0.01071 1.89677 A23 1.89707 0.00008 0.00114 0.00878 0.00987 1.90694 A24 1.89342 0.00005 -0.00017 0.01439 0.01409 1.90751 A25 2.20937 0.00065 0.00212 0.04098 0.04303 2.25240 A26 2.05974 -0.00042 -0.00252 -0.02034 -0.02292 2.03682 A27 2.00942 -0.00025 -0.00172 -0.02177 -0.02356 1.98586 A28 2.04153 0.00079 0.00047 0.17272 0.17316 2.21469 A29 2.18227 0.00010 0.00003 -0.06253 -0.06253 2.11975 A30 2.05921 -0.00089 -0.00043 -0.11001 -0.11047 1.94874 A31 1.97694 0.00036 0.00573 -0.00292 0.00733 1.98426 A32 2.03441 -0.00021 -0.00499 0.21669 0.21228 2.24669 A33 1.77373 0.00014 0.00292 -0.06074 -0.05979 1.71393 A34 1.97072 0.00002 0.00108 -0.17168 -0.17220 1.79852 A35 1.85796 -0.00023 -0.00550 0.00848 0.00019 1.85816 A36 1.82107 -0.00013 0.00009 0.00594 0.00185 1.82292 A37 2.13651 -0.00013 -0.00004 0.04769 0.04763 2.18414 A38 2.07634 0.00015 -0.00048 -0.06869 -0.06923 2.00711 A39 2.06768 -0.00001 0.00048 0.02179 0.02231 2.08999 A40 2.10684 0.00006 0.00002 -0.00877 -0.00881 2.09803 A41 2.10203 -0.00010 -0.00045 -0.02368 -0.02418 2.07785 A42 2.07427 0.00005 0.00046 0.03258 0.03299 2.10726 A43 2.10052 0.00005 -0.00004 -0.00107 -0.00114 2.09938 A44 2.08540 -0.00001 -0.00003 0.00932 0.00931 2.09471 A45 2.09726 -0.00004 0.00006 -0.00825 -0.00816 2.08910 A46 2.08341 -0.00006 -0.00020 0.00500 0.00476 2.08817 A47 2.10123 -0.00009 -0.00052 -0.02453 -0.02505 2.07619 A48 2.09853 0.00016 0.00073 0.01956 0.02030 2.11883 A49 2.09703 0.00006 0.00040 0.00023 0.00065 2.09768 A50 2.09706 0.00004 0.00002 0.01060 0.01061 2.10767 A51 2.08909 -0.00011 -0.00043 -0.01084 -0.01129 2.07780 A52 2.11077 -0.00009 -0.00069 -0.01719 -0.01782 2.09296 A53 2.09156 0.00028 0.00060 0.02263 0.02319 2.11475 A54 2.08085 -0.00018 0.00009 -0.00544 -0.00539 2.07547 A55 2.05694 -0.00215 -0.00278 -0.05294 -0.05570 2.00124 A56 2.10582 0.00026 -0.00196 0.11074 0.10892 2.21474 A57 2.11755 0.00190 0.00697 -0.05781 -0.05085 2.06670 A58 2.02411 0.00261 0.00561 0.13878 0.14408 2.16819 A59 1.91278 -0.00131 0.00181 -0.08214 -0.08515 1.82763 A60 1.86557 -0.00065 -0.00573 -0.04379 -0.04827 1.81730 A61 1.89675 -0.00030 0.00332 0.03397 0.03721 1.93396 A62 1.90774 -0.00096 -0.00600 -0.06188 -0.06517 1.84257 A63 1.84896 0.00045 0.00031 0.00263 0.00074 1.84970 A64 2.06044 -0.00042 0.00338 0.03691 0.04006 2.10050 A65 2.15117 0.00037 -0.00468 -0.02572 -0.03056 2.12061 A66 2.07134 0.00005 0.00084 -0.01160 -0.01082 2.06051 A67 2.10884 0.00008 -0.00038 0.00384 0.00353 2.11237 A68 2.08852 -0.00018 -0.00066 0.00331 0.00262 2.09114 A69 2.08582 0.00010 0.00103 -0.00714 -0.00614 2.07967 A70 2.09629 -0.00007 -0.00025 0.00569 0.00545 2.10174 A71 2.08983 0.00007 0.00027 -0.00144 -0.00118 2.08865 A72 2.09704 0.00001 -0.00002 -0.00424 -0.00427 2.09277 A73 2.08441 0.00001 0.00048 -0.00200 -0.00155 2.08286 A74 2.09933 -0.00004 -0.00033 0.00038 0.00005 2.09939 A75 2.09944 0.00003 -0.00016 0.00162 0.00147 2.10091 A76 2.10041 0.00003 -0.00020 -0.00176 -0.00199 2.09842 A77 2.09617 -0.00010 -0.00052 -0.00027 -0.00079 2.09538 A78 2.08661 0.00007 0.00072 0.00205 0.00276 2.08937 A79 2.10507 -0.00009 -0.00049 0.00584 0.00538 2.11045 A80 2.09623 0.00011 -0.00011 -0.00965 -0.00978 2.08645 A81 2.08186 -0.00002 0.00059 0.00382 0.00439 2.08625 A82 2.08229 0.00017 0.00113 -0.10918 -0.10830 1.97399 A83 2.13163 -0.00037 -0.00235 0.09865 0.09601 2.22764 A84 2.06925 0.00019 0.00119 0.01037 0.01135 2.08060 A85 2.08481 -0.00020 -0.00810 -0.03010 -0.03820 2.04661 A86 2.10409 0.00055 0.01015 0.03895 0.04910 2.15319 A87 2.09008 -0.00035 -0.00254 -0.00853 -0.01105 2.07903 A88 2.09525 0.00016 0.00190 0.00964 0.01149 2.10674 A89 2.09378 -0.00016 -0.00351 -0.00913 -0.01263 2.08115 A90 2.09415 0.00000 0.00161 -0.00050 0.00112 2.09527 A91 2.09733 -0.00005 -0.00075 -0.00459 -0.00539 2.09194 A92 2.08885 0.00006 0.00092 -0.00395 -0.00302 2.08583 A93 2.09700 -0.00001 -0.00018 0.00852 0.00835 2.10535 A94 2.09197 -0.00004 -0.00013 -0.00941 -0.00956 2.08242 A95 2.09536 0.00007 0.00037 0.01980 0.02017 2.11553 A96 2.09583 -0.00002 -0.00024 -0.01035 -0.01059 2.08524 A97 2.09638 0.00023 0.00055 0.02251 0.02310 2.11948 A98 2.09788 -0.00014 -0.00033 -0.00901 -0.00936 2.08852 A99 2.08892 -0.00008 -0.00022 -0.01349 -0.01374 2.07518 A100 2.09518 0.00006 0.00090 -0.00962 -0.00868 2.08650 A101 2.09822 -0.00003 0.00140 -0.01085 -0.00949 2.08873 A102 2.08953 -0.00002 -0.00225 0.02060 0.01831 2.10785 D1 3.11942 -0.00004 -0.00877 -0.00158 -0.01060 3.10882 D2 -1.07126 0.00005 -0.00752 0.00186 -0.00591 -1.07718 D3 1.00983 -0.00015 -0.00963 -0.01120 -0.02110 0.98873 D4 -1.04891 0.00007 -0.00929 -0.00313 -0.01234 -1.06125 D5 1.04359 0.00016 -0.00804 0.00031 -0.00766 1.03594 D6 3.12469 -0.00004 -0.01015 -0.01276 -0.02284 3.10184 D7 1.08685 -0.00009 -0.00921 -0.00715 -0.01617 1.07068 D8 -3.10383 0.00000 -0.00797 -0.00371 -0.01149 -3.11532 D9 -1.02274 -0.00020 -0.01008 -0.01678 -0.02668 -1.04942 D10 -3.12263 -0.00020 -0.00909 -0.03152 -0.04068 3.11987 D11 -1.01318 -0.00019 -0.00894 -0.03349 -0.04250 -1.05568 D12 1.07529 -0.00021 -0.00949 -0.03604 -0.04560 1.02969 D13 1.03526 -0.00010 -0.00769 -0.00863 -0.01634 1.01893 D14 -3.13846 -0.00009 -0.00754 -0.01059 -0.01815 3.12657 D15 -1.05000 -0.00011 -0.00809 -0.01315 -0.02125 -1.07125 D16 -1.04431 0.00021 -0.00762 0.02747 0.01994 -1.02437 D17 1.06514 0.00022 -0.00746 0.02550 0.01813 1.08327 D18 -3.12957 0.00020 -0.00802 0.02295 0.01502 -3.11455 D19 -3.12173 0.00026 0.00661 0.02866 0.03535 -3.08637 D20 -1.04141 0.00028 0.00653 0.03216 0.03874 -1.00267 D21 1.05308 0.00022 0.00533 0.03175 0.03718 1.09026 D22 -1.00601 -0.00006 0.00475 -0.00192 0.00280 -1.00320 D23 1.07431 -0.00003 0.00467 0.00158 0.00619 1.08050 D24 -3.11438 -0.00009 0.00347 0.00117 0.00463 -3.10976 D25 1.02670 -0.00013 0.00518 -0.02694 -0.02178 1.00492 D26 3.10702 -0.00011 0.00511 -0.02343 -0.01840 3.08862 D27 -1.08168 -0.00016 0.00391 -0.02384 -0.01996 -1.10164 D28 -1.03860 -0.00036 -0.02684 -0.04272 -0.06933 -1.10793 D29 2.21212 -0.00012 -0.00456 -0.02789 -0.03224 2.17988 D30 -3.11113 -0.00016 -0.02613 -0.03754 -0.06357 3.10848 D31 0.13958 0.00009 -0.00385 -0.02270 -0.02647 0.11311 D32 1.10036 -0.00032 -0.02690 -0.03667 -0.06387 1.03648 D33 -1.93211 -0.00007 -0.00462 -0.02183 -0.02677 -1.95889 D34 -3.11777 0.00041 0.02343 0.02944 0.05281 -3.06496 D35 0.00350 0.00035 0.02839 0.03969 0.06815 0.07166 D36 -0.08258 0.00016 0.00164 0.01492 0.01648 -0.06609 D37 3.03870 0.00010 0.00660 0.02516 0.03183 3.07052 D38 1.43171 0.00005 -0.00862 -0.00605 -0.01209 1.41962 D39 -0.89899 -0.00015 -0.01123 0.03114 0.01649 -0.88250 D40 -2.86560 0.00001 -0.01100 -0.03144 -0.04176 -2.90737 D41 -1.69105 0.00009 -0.01322 -0.01583 -0.02636 -1.71741 D42 2.26145 -0.00010 -0.01583 0.02136 0.00222 2.26366 D43 0.29483 0.00006 -0.01560 -0.04122 -0.05604 0.23879 D44 0.04290 -0.00002 0.00530 -0.10243 -0.09708 -0.05418 D45 3.10504 0.00002 0.00476 -0.08979 -0.08513 3.01991 D46 2.40357 0.00005 0.00486 0.04184 0.04527 2.44884 D47 -0.81748 0.00009 0.00431 0.05448 0.05722 -0.76026 D48 -1.89162 -0.00023 0.00226 -0.03363 -0.02978 -1.92140 D49 1.17052 -0.00019 0.00171 -0.02099 -0.01783 1.15268 D50 -1.85572 0.00017 0.05996 -0.03760 0.01845 -1.83728 D51 1.36619 0.00004 0.01296 -0.03440 -0.02704 1.33915 D52 2.09399 -0.00017 0.05525 -0.07525 -0.01478 2.07921 D53 -0.96728 -0.00031 0.00826 -0.07204 -0.06027 -1.02755 D54 0.08374 0.00016 0.06121 -0.00619 0.05627 0.14001 D55 -2.97753 0.00003 0.01422 -0.00299 0.01078 -2.96675 D56 3.07745 0.00002 -0.00088 0.00969 0.00933 3.08678 D57 -0.07413 0.00013 0.00386 0.02580 0.02979 -0.04435 D58 0.01494 -0.00003 -0.00030 0.00106 0.00072 0.01566 D59 -3.13665 0.00009 0.00445 0.01717 0.02118 -3.11547 D60 -3.08196 -0.00007 -0.00108 -0.01383 -0.01469 -3.09665 D61 0.05893 -0.00008 -0.00111 -0.00836 -0.00920 0.04973 D62 -0.01666 -0.00003 -0.00163 -0.00028 -0.00197 -0.01863 D63 3.12423 -0.00004 -0.00165 0.00519 0.00352 3.12775 D64 -0.00410 0.00006 0.00198 0.00069 0.00280 -0.00130 D65 3.13421 0.00004 0.00151 0.00242 0.00406 3.13827 D66 -3.13585 -0.00005 -0.00268 -0.01485 -0.01768 3.12965 D67 0.00246 -0.00008 -0.00316 -0.01312 -0.01642 -0.01397 D68 -0.00537 -0.00003 -0.00173 -0.00294 -0.00476 -0.01013 D69 -3.14128 -0.00008 -0.00384 -0.00813 -0.01191 3.12999 D70 3.13953 -0.00001 -0.00125 -0.00471 -0.00605 3.13348 D71 0.00362 -0.00006 -0.00336 -0.00990 -0.01320 -0.00958 D72 0.00369 -0.00003 -0.00019 0.00362 0.00341 0.00709 D73 -3.13565 0.00006 0.00264 0.00745 0.01017 -3.12548 D74 3.13960 0.00002 0.00192 0.00865 0.01058 -3.13300 D75 0.00027 0.00010 0.00475 0.01249 0.01735 0.01762 D76 0.00750 0.00006 0.00188 -0.00222 -0.00025 0.00725 D77 -3.13340 0.00007 0.00191 -0.00767 -0.00563 -3.13902 D78 -3.13635 -0.00002 -0.00093 -0.00601 -0.00687 3.13997 D79 0.00595 -0.00001 -0.00091 -0.01146 -0.01224 -0.00630 D80 1.78640 -0.00002 0.10512 -0.05316 0.05452 1.84092 D81 -2.34183 0.00046 0.11535 0.02901 0.14281 -2.19903 D82 -0.34563 -0.00002 0.11357 -0.03168 0.08524 -0.26039 D83 -1.43609 0.00003 0.15231 -0.04822 0.10374 -1.33234 D84 0.71887 0.00051 0.16253 0.03395 0.19203 0.91090 D85 2.71507 0.00004 0.16076 -0.02673 0.13446 2.84953 D86 2.94807 0.00032 -0.00701 -0.09332 -0.10023 2.84784 D87 -0.18875 0.00024 -0.00357 -0.05509 -0.05737 -0.24613 D88 -0.11038 0.00037 -0.05550 -0.09060 -0.14738 -0.25777 D89 3.03598 0.00029 -0.05206 -0.05237 -0.10453 2.93146 D90 2.82343 0.00018 -0.09016 0.01155 -0.07568 2.74775 D91 -0.34189 0.00007 -0.10657 -0.00926 -0.11309 -0.45498 D92 0.66014 0.00025 -0.09951 -0.00865 -0.11079 0.54935 D93 -2.50518 0.00015 -0.11592 -0.02947 -0.14820 -2.65338 D94 -1.35021 0.00040 -0.09845 0.00298 -0.09549 -1.44570 D95 1.76766 0.00029 -0.11485 -0.01783 -0.13290 1.63476 D96 3.11239 -0.00012 -0.01594 -0.01900 -0.03554 3.07686 D97 -0.03166 -0.00012 -0.01817 -0.01371 -0.03233 -0.06399 D98 -0.00658 -0.00002 -0.00017 0.00107 0.00091 -0.00567 D99 3.13255 -0.00003 -0.00239 0.00637 0.00412 3.13666 D100 -3.11357 0.00012 0.01550 0.01856 0.03333 -3.08023 D101 0.03646 0.00021 0.01779 0.01649 0.03366 0.07012 D102 0.00416 0.00001 -0.00095 -0.00175 -0.00258 0.00158 D103 -3.12900 0.00010 0.00134 -0.00383 -0.00225 -3.13125 D104 0.00495 -0.00000 0.00034 0.00142 0.00166 0.00661 D105 3.13812 0.00001 -0.00011 0.00208 0.00199 3.14011 D106 -3.13419 0.00000 0.00256 -0.00389 -0.00154 -3.13573 D107 -0.00101 0.00001 0.00211 -0.00322 -0.00121 -0.00222 D108 -0.00078 0.00004 0.00059 -0.00311 -0.00245 -0.00323 D109 3.14007 -0.00008 -0.00364 -0.00632 -0.00990 3.13017 D110 -3.13392 0.00003 0.00104 -0.00379 -0.00279 -3.13671 D111 0.00693 -0.00009 -0.00319 -0.00701 -0.01024 -0.00332 D112 -0.00162 -0.00005 -0.00170 0.00243 0.00078 -0.00084 D113 3.13759 -0.00003 -0.00049 0.01099 0.01042 -3.13517 D114 3.14072 0.00006 0.00253 0.00565 0.00824 -3.13422 D115 -0.00326 0.00008 0.00375 0.01421 0.01788 0.01462 D116 -0.00011 0.00003 0.00190 0.00000 0.00177 0.00166 D117 3.13311 -0.00006 -0.00038 0.00200 0.00137 3.13449 D118 -3.13933 0.00001 0.00069 -0.00851 -0.00784 3.13602 D119 -0.00611 -0.00008 -0.00159 -0.00651 -0.00823 -0.01434 D120 1.89150 -0.00000 0.13806 0.00808 0.14552 2.03702 D121 -1.34876 -0.00003 0.13236 0.01129 0.14296 -1.20581 D122 -1.25469 0.00007 0.13473 -0.02852 0.10691 -1.14779 D123 1.78823 0.00005 0.12903 -0.02531 0.10435 1.89258 D124 3.06136 -0.00002 -0.00035 0.00729 0.00699 3.06835 D125 -0.08059 -0.00001 -0.00303 0.00297 -0.00001 -0.08060 D126 0.01764 -0.00005 0.00452 0.00138 0.00588 0.02352 D127 -3.12431 -0.00004 0.00184 -0.00294 -0.00112 -3.12544 D128 -3.04807 0.00001 0.00433 -0.00240 0.00200 -3.04607 D129 0.06937 0.00027 0.00625 0.00456 0.01078 0.08015 D130 -0.00544 -0.00001 -0.00171 -0.00039 -0.00204 -0.00749 D131 3.11200 0.00026 0.00021 0.00657 0.00673 3.11873 D132 -0.01435 0.00003 -0.00491 -0.00359 -0.00852 -0.02287 D133 3.13062 0.00004 -0.00247 0.00198 -0.00057 3.13004 D134 3.12761 0.00002 -0.00223 0.00073 -0.00146 3.12615 D135 -0.01062 0.00004 0.00021 0.00630 0.00649 -0.00413 D136 -0.00121 0.00004 0.00246 0.00487 0.00731 0.00610 D137 -3.13628 -0.00003 0.00194 -0.00158 0.00028 -3.13600 D138 3.13700 0.00003 0.00002 -0.00075 -0.00075 3.13625 D139 0.00193 -0.00004 -0.00050 -0.00720 -0.00778 -0.00585 D140 0.01343 -0.00010 0.00033 -0.00376 -0.00347 0.00996 D141 -3.12598 -0.00012 -0.00007 -0.00821 -0.00828 -3.13427 D142 -3.13469 -0.00003 0.00085 0.00280 0.00356 -3.13113 D143 0.00908 -0.00005 0.00046 -0.00165 -0.00126 0.00782 D144 -0.01009 0.00008 -0.00068 0.00160 0.00093 -0.00916 D145 -3.12765 -0.00018 -0.00264 -0.00489 -0.00755 -3.13520 D146 3.12933 0.00011 -0.00029 0.00604 0.00572 3.13505 D147 0.01177 -0.00016 -0.00225 -0.00046 -0.00276 0.00900 Item Value Threshold Converged? Maximum Force 0.002607 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 2.218565 0.001800 NO RMS Displacement 0.554259 0.001200 NO Predicted change in Energy=-2.344959D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.857169 1.984556 0.912260 2 6 0 -3.682696 3.432891 0.421589 3 1 0 -3.587084 3.477424 -0.659645 4 1 0 -4.548353 4.027277 0.717307 5 1 0 -2.806947 3.890133 0.871080 6 6 0 -3.936532 2.007270 2.442812 7 1 0 -4.083370 1.001493 2.846931 8 1 0 -3.023744 2.422545 2.875704 9 1 0 -4.774874 2.627669 2.758254 10 6 0 -5.139550 1.377437 0.303210 11 1 0 -5.303592 0.369314 0.688131 12 1 0 -5.991793 1.997532 0.575560 13 1 0 -5.054666 1.338103 -0.788264 14 7 0 -2.716137 1.089059 0.594663 15 6 0 -2.250771 0.707894 -0.600879 16 6 0 -1.075500 -0.338002 -0.884221 17 6 0 -1.530613 -1.822155 -0.815889 18 6 0 -2.804603 -2.251011 -0.480129 19 6 0 -3.119746 -3.610072 -0.514265 20 6 0 -2.159545 -4.542922 -0.886439 21 6 0 -0.876173 -4.111851 -1.239299 22 6 0 -0.560833 -2.759267 -1.209654 23 1 0 0.441001 -2.447353 -1.489964 24 1 0 -0.118615 -4.821606 -1.546386 25 1 0 -2.424266 -5.592905 -0.895006 26 1 0 -4.116665 -3.942490 -0.247965 27 1 0 -3.554196 -1.512941 -0.200363 28 7 0 0.341886 -0.380899 -0.282983 29 6 0 1.427499 0.066274 -1.210747 30 6 0 2.148127 1.412490 -1.107173 31 6 0 3.412416 1.578125 -1.665031 32 6 0 4.050800 2.820983 -1.646312 33 6 0 3.438712 3.912413 -1.063677 34 6 0 2.173230 3.764103 -0.496173 35 6 0 1.535728 2.527656 -0.519200 36 1 0 0.574433 2.425620 -0.077789 37 1 0 1.680656 4.612544 -0.042066 38 1 0 3.939767 4.871815 -1.041028 39 1 0 5.035737 2.924746 -2.085871 40 1 0 3.913409 0.734871 -2.122417 41 1 0 2.145174 -0.759160 -1.216980 42 1 0 0.957272 0.061555 -2.191242 43 6 0 0.684669 -0.805243 0.944476 44 6 0 2.138852 -1.092016 1.078220 45 6 0 2.871449 -0.304444 1.990589 46 6 0 4.215141 -0.567225 2.236654 47 6 0 4.841268 -1.635315 1.597987 48 6 0 4.111605 -2.422334 0.713943 49 6 0 2.770977 -2.159189 0.443745 50 1 0 2.209087 -2.785252 -0.244972 51 1 0 4.591412 -3.259182 0.218976 52 1 0 5.884010 -1.862599 1.777179 53 1 0 4.762323 0.057058 2.933545 54 1 0 2.378752 0.514853 2.495399 55 8 0 -0.057476 -1.013297 1.900241 56 1 0 -0.918127 -0.113552 -1.930228 57 8 0 -2.724499 1.157863 -1.651336 58 1 0 -2.291633 0.602553 1.370732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1844459 0.1248120 0.0912969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2888.8414640359 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.25D-06 NBF= 978 NBsUse= 971 1.00D-06 EigRej= 9.97D-07 NBFU= 971 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.987044 -0.012546 0.033593 -0.156389 Ang= -18.47 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.987266 -0.002137 0.037425 -0.154598 Ang= -18.31 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48216243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2934 2051. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3735 110. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -1267.95621241 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000883619 0.007586544 -0.005735127 2 6 0.003326030 -0.006418779 -0.002409695 3 1 0.002195774 -0.000327506 0.000523403 4 1 0.000096735 0.000298828 -0.002058648 5 1 -0.001549825 -0.003393091 0.003098430 6 6 -0.000555112 0.000152925 -0.003527832 7 1 -0.000032287 0.000661474 0.000333148 8 1 0.000230305 -0.000062340 0.000336927 9 1 -0.000401546 0.000400346 -0.000240084 10 6 -0.000217946 -0.002732421 0.003724975 11 1 0.000352736 0.000428657 -0.000432566 12 1 0.000628517 0.002323675 -0.000808338 13 1 -0.004238817 0.001527114 -0.001218415 14 7 -0.008754177 -0.025683115 -0.002339162 15 6 0.020526291 0.001324645 0.016102491 16 6 -0.025223174 -0.011646424 -0.023784386 17 6 0.006957619 -0.003519662 0.013529810 18 6 -0.000149728 0.004747772 0.002952958 19 6 -0.000542318 0.000052921 -0.000088334 20 6 -0.000551186 0.000565807 0.001924747 21 6 0.000123613 0.002279206 -0.000875500 22 6 0.001228469 0.003632377 -0.010945805 23 1 0.001068660 0.004627138 -0.003655866 24 1 -0.000055479 -0.000390822 -0.001781237 25 1 0.000910059 -0.002392052 0.000364833 26 1 -0.000311896 0.000156738 0.000845587 27 1 0.000292481 -0.002879537 -0.003901346 28 7 0.020570182 0.037071193 0.036518764 29 6 0.015340060 -0.005669383 -0.009533612 30 6 -0.013756588 0.012736684 -0.004613283 31 6 0.001514745 -0.002770021 -0.000146013 32 6 0.003467037 -0.005760401 -0.006329717 33 6 -0.003928866 0.007136452 0.001636398 34 6 0.001430769 -0.001684933 -0.000562486 35 6 0.005022585 -0.012663189 0.005300684 36 1 -0.004891840 0.011976958 -0.007781767 37 1 -0.001156626 0.001271345 0.000589606 38 1 0.000054009 0.000477397 0.000587042 39 1 0.000273692 -0.000498693 -0.000756779 40 1 0.000635976 -0.001416727 -0.001054412 41 1 0.005524396 0.003742987 0.011462660 42 1 0.003330578 -0.001511172 -0.000371250 43 6 -0.004071583 -0.006775802 -0.004795595 44 6 -0.028473794 -0.013360781 0.010825223 45 6 0.007448792 -0.001940630 -0.006439255 46 6 -0.000262041 0.000738544 -0.000533349 47 6 0.001103792 0.003113380 -0.000304328 48 6 0.004583192 -0.002629562 -0.004354319 49 6 -0.004265554 0.000588663 -0.001363515 50 1 -0.002499341 -0.003342099 0.001567290 51 1 -0.000360959 -0.000040138 0.000107004 52 1 -0.001175886 -0.000036865 0.000960223 53 1 0.000384494 -0.000539882 -0.000157245 54 1 -0.000807784 0.000979289 0.000523472 55 8 0.005591607 0.012597646 -0.001963960 56 1 0.000250745 -0.002259105 0.002608943 57 8 -0.001854109 -0.001192338 -0.002657933 58 1 -0.005259094 0.000340765 0.001096539 ------------------------------------------------------------------- Cartesian Forces: Max 0.037071193 RMS 0.007509686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053154746 RMS 0.008567057 Search for a local minimum. Step number 32 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.43379591 RMS(Int)= 0.01878627 Iteration 2 RMS(Cart)= 0.13429645 RMS(Int)= 0.00103134 Iteration 3 RMS(Cart)= 0.00307432 RMS(Int)= 0.00000091 Iteration 4 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 27 31 30 ITU= 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86351. Iteration 1 RMS(Cart)= 0.09912647 RMS(Int)= 0.00236648 Iteration 2 RMS(Cart)= 0.00681656 RMS(Int)= 0.00028567 Iteration 3 RMS(Cart)= 0.00001930 RMS(Int)= 0.00028559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90211 -0.00000 0.00040 0.00000 0.00680 2.90891 R2 2.89935 -0.00020 -0.00069 0.00000 -0.00352 2.89583 R3 2.90371 0.00006 0.00044 0.00000 0.01453 2.91824 R4 2.80862 0.00002 -0.00039 0.00000 -0.00309 2.80554 R5 2.05855 -0.00033 -0.00056 0.00000 -0.00617 2.05238 R6 2.06411 -0.00008 -0.00023 0.00000 -0.00279 2.06131 R7 2.06378 -0.00011 -0.00015 0.00000 -0.01287 2.05091 R8 2.06522 -0.00002 -0.00004 0.00000 0.00178 2.06700 R9 2.06484 -0.00010 -0.00023 0.00000 -0.00100 2.06384 R10 2.06152 -0.00005 -0.00012 0.00000 -0.00261 2.05891 R11 2.06431 -0.00001 -0.00012 0.00000 -0.00179 2.06253 R12 2.06445 -0.00016 -0.00038 0.00000 -0.00771 2.05674 R13 2.05795 0.00031 0.00058 0.00000 0.01277 2.07073 R14 2.53425 0.00013 0.00063 0.00000 -0.00451 2.52974 R15 1.92523 -0.00060 -0.00136 0.00000 -0.01883 1.90640 R16 2.93720 0.00026 -0.00014 0.00000 0.08353 3.02073 R17 2.32951 -0.00071 -0.00054 0.00000 0.00768 2.33719 R18 2.89255 0.00067 0.00111 0.00000 0.04495 2.93750 R19 2.81466 -0.00069 -0.00235 0.00000 0.09360 2.90827 R20 2.05643 0.00033 0.00040 0.00000 -0.01261 2.04382 R21 2.63569 -0.00051 -0.00153 0.00000 -0.01894 2.61675 R22 2.64086 0.00024 0.00062 0.00000 0.01461 2.65547 R23 2.63274 -0.00003 0.00047 0.00000 0.00492 2.63766 R24 2.04435 0.00009 0.00030 0.00000 0.01298 2.05733 R25 2.62729 -0.00032 -0.00087 0.00000 -0.00239 2.62490 R26 2.04762 -0.00003 -0.00003 0.00000 0.00100 2.04862 R27 2.63159 -0.00002 0.00049 0.00000 0.01273 2.64433 R28 2.04745 -0.00008 -0.00018 0.00000 -0.00130 2.04616 R29 2.62691 -0.00025 -0.00073 0.00000 -0.00249 2.62442 R30 2.04785 -0.00009 -0.00013 0.00000 -0.00223 2.04562 R31 2.04826 -0.00034 -0.00068 0.00000 0.00343 2.05169 R32 2.78790 -0.00012 0.00324 0.00000 0.04317 2.83106 R33 2.56955 0.00007 0.00156 0.00000 -0.02968 2.53987 R34 2.87296 -0.00018 -0.00270 0.00000 0.01650 2.88946 R35 2.05569 0.00011 0.00085 0.00000 0.01218 2.06787 R36 2.05979 0.00059 0.00039 0.00000 -0.00445 2.05534 R37 2.64253 -0.00040 -0.00188 0.00000 -0.01430 2.62824 R38 2.63231 -0.00025 0.00099 0.00000 0.01725 2.64955 R39 2.62683 -0.00018 0.00084 0.00000 0.01462 2.64145 R40 2.05080 -0.00022 -0.00064 0.00000 -0.00628 2.04452 R41 2.63329 -0.00029 -0.00132 0.00000 -0.02617 2.60712 R42 2.04788 -0.00005 -0.00012 0.00000 -0.00039 2.04749 R43 2.62760 -0.00018 0.00093 0.00000 0.00912 2.63672 R44 2.04750 -0.00009 -0.00015 0.00000 -0.00184 2.04566 R45 2.63414 -0.00015 -0.00161 0.00000 -0.00655 2.62759 R46 2.04803 -0.00011 -0.00018 0.00000 -0.00530 2.04273 R47 2.04502 -0.00028 0.00016 0.00000 -0.03664 2.00838 R48 2.84498 0.00015 -0.00202 0.00000 -0.03469 2.81029 R49 2.33593 -0.00011 -0.00019 0.00000 -0.01587 2.32006 R50 2.63472 0.00048 0.00264 0.00000 0.03330 2.66802 R51 2.63816 -0.00014 -0.00049 0.00000 -0.00588 2.63228 R52 2.62928 -0.00014 -0.00194 0.00000 -0.00246 2.62682 R53 2.04740 -0.00018 -0.00055 0.00000 -0.00491 2.04249 R54 2.63082 -0.00026 0.00062 0.00000 0.00238 2.63320 R55 2.04708 -0.00000 -0.00002 0.00000 0.00113 2.04821 R56 2.63135 -0.00029 -0.00121 0.00000 -0.00500 2.62636 R57 2.04733 -0.00008 -0.00015 0.00000 -0.00249 2.04484 R58 2.62966 -0.00023 -0.00006 0.00000 0.00205 2.63171 R59 2.04708 -0.00002 -0.00003 0.00000 0.00176 2.04884 R60 2.04914 -0.00054 -0.00122 0.00000 0.00415 2.05329 A1 1.91553 -0.00040 -0.00151 0.00000 -0.03077 1.88476 A2 1.93145 -0.00004 -0.00074 0.00000 -0.01616 1.91529 A3 1.92431 0.00054 0.00180 0.00000 0.07319 1.99749 A4 1.91406 0.00032 0.00076 0.00000 0.02221 1.93627 A5 1.85085 -0.00003 0.00024 0.00000 -0.01436 1.83649 A6 1.92602 -0.00039 -0.00051 0.00000 -0.03345 1.89257 A7 1.93879 0.00020 0.00077 0.00000 0.00731 1.94610 A8 1.91327 -0.00007 -0.00021 0.00000 0.00034 1.91361 A9 1.93248 -0.00016 -0.00088 0.00000 0.00128 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-3.04159 D129 0.06937 0.00027 0.00625 0.00000 0.01713 0.08650 D130 -0.00544 -0.00001 -0.00171 0.00000 -0.00373 -0.00917 D131 3.11200 0.00026 0.00021 0.00000 0.00692 3.11892 D132 -0.01435 0.00003 -0.00491 0.00000 -0.01341 -0.02776 D133 3.13062 0.00004 -0.00247 0.00000 -0.00307 3.12755 D134 3.12761 0.00002 -0.00223 0.00000 -0.00361 3.12399 D135 -0.01062 0.00004 0.00021 0.00000 0.00673 -0.00389 D136 -0.00121 0.00004 0.00246 0.00000 0.00975 0.00855 D137 -3.13628 -0.00003 0.00194 0.00000 0.00219 -3.13408 D138 3.13700 0.00003 0.00002 0.00000 -0.00072 3.13628 D139 0.00193 -0.00004 -0.00050 0.00000 -0.00828 -0.00635 D140 0.01343 -0.00010 0.00033 0.00000 -0.00316 0.01027 D141 -3.12598 -0.00012 -0.00007 0.00000 -0.00834 -3.13432 D142 -3.13469 -0.00003 0.00085 0.00000 0.00438 -3.13031 D143 0.00908 -0.00005 0.00046 0.00000 -0.00079 0.00829 D144 -0.01009 0.00008 -0.00068 0.00000 0.00028 -0.00981 D145 -3.12765 -0.00018 -0.00264 0.00000 -0.01013 -3.13778 D146 3.12933 0.00011 -0.00029 0.00000 0.00542 3.13475 D147 0.01177 -0.00016 -0.00225 0.00000 -0.00499 0.00678 Item Value Threshold Converged? Maximum Force 0.053155 0.000450 NO RMS Force 0.008567 0.000300 NO Maximum Displacement 0.417588 0.001800 NO RMS Displacement 0.098296 0.001200 NO Predicted change in Energy=-8.534868D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.847893 2.048287 0.857391 2 6 0 -3.677741 3.488288 0.340698 3 1 0 -3.579736 3.514280 -0.740631 4 1 0 -4.545748 4.084721 0.624733 5 1 0 -2.805161 3.956461 0.784869 6 6 0 -3.917915 2.099635 2.387338 7 1 0 -4.070552 1.102898 2.811169 8 1 0 -2.999118 2.515352 2.806567 9 1 0 -4.749001 2.732937 2.696042 10 6 0 -5.134038 1.430715 0.266463 11 1 0 -5.299477 0.431848 0.674062 12 1 0 -5.983167 2.059180 0.528348 13 1 0 -5.052914 1.368317 -0.824529 14 7 0 -2.709549 1.146415 0.549303 15 6 0 -2.266614 0.719971 -0.639821 16 6 0 -1.112062 -0.353079 -0.905873 17 6 0 -1.578823 -1.829990 -0.774694 18 6 0 -2.850729 -2.234060 -0.405303 19 6 0 -3.178200 -3.590729 -0.384262 20 6 0 -2.231246 -4.545371 -0.732638 21 6 0 -0.949205 -4.139222 -1.119299 22 6 0 -0.622281 -2.789747 -1.146873 23 1 0 0.377271 -2.497846 -1.454201 24 1 0 -0.202470 -4.866587 -1.411066 25 1 0 -2.504590 -5.592393 -0.694729 26 1 0 -4.174411 -3.903687 -0.092969 27 1 0 -3.590770 -1.478537 -0.146903 28 7 0 0.314752 -0.386154 -0.330033 29 6 0 1.376089 0.090217 -1.273982 30 6 0 2.177110 1.380702 -1.098005 31 6 0 3.461312 1.491923 -1.620293 32 6 0 4.165531 2.697298 -1.549763 33 6 0 3.598949 3.802965 -0.949874 34 6 0 2.313323 3.708257 -0.415986 35 6 0 1.610589 2.510835 -0.491630 36 1 0 0.634724 2.448304 -0.075340 37 1 0 1.857000 4.569441 0.051582 38 1 0 4.151733 4.731381 -0.884139 39 1 0 5.165452 2.759509 -1.962348 40 1 0 3.927124 0.634804 -2.088164 41 1 0 2.041217 -0.769134 -1.402609 42 1 0 0.850266 0.206246 -2.218973 43 6 0 0.674711 -0.776411 0.904704 44 6 0 2.126329 -1.076973 1.023298 45 6 0 2.840524 -0.382444 2.023742 46 6 0 4.180617 -0.661475 2.265695 47 6 0 4.822752 -1.660725 1.537127 48 6 0 4.112437 -2.359226 0.568046 49 6 0 2.775773 -2.074690 0.300059 50 1 0 2.232262 -2.631690 -0.458193 51 1 0 4.604754 -3.142436 0.002631 52 1 0 5.863192 -1.901594 1.711406 53 1 0 4.712822 -0.106816 3.029813 54 1 0 2.332859 0.380338 2.597020 55 8 0 -0.055268 -0.947801 1.876845 56 1 0 -0.971778 -0.174724 -1.963343 57 8 0 -2.743947 1.147749 -1.697555 58 1 0 -2.280268 0.678293 1.333076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1877033 0.1242076 0.0908109 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2890.6004302881 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.26D-06 NBF= 978 NBsUse= 971 1.00D-06 EigRej= 9.87D-07 NBFU= 971 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.988204 -0.008595 0.032558 -0.149394 Ang= -17.62 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999966 0.003697 0.000514 0.007307 Ang= 0.94 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47616768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3507 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3808. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3601 365. Error on total polarization charges = 0.02366 SCF Done: E(RB3LYP) = -1267.95598186 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001170455 0.007809677 -0.005815863 2 6 0.003054050 -0.006692717 -0.002427495 3 1 0.002438259 -0.000349720 0.000522714 4 1 0.000156790 0.000349042 -0.002070860 5 1 -0.001440195 -0.003436844 0.003276704 6 6 -0.000687639 0.000132870 -0.003695349 7 1 -0.000025756 0.000614513 0.000332116 8 1 0.000151879 -0.000077450 0.000399652 9 1 -0.000433162 0.000437429 -0.000247817 10 6 -0.000076619 -0.002684705 0.004009197 11 1 0.000401745 0.000379416 -0.000467880 12 1 0.000580983 0.002440462 -0.000907467 13 1 -0.004485936 0.001592919 -0.001275224 14 7 -0.008685884 -0.025548697 -0.002331885 15 6 0.021195718 0.001014767 0.015870251 16 6 -0.026225246 -0.012647289 -0.023590997 17 6 0.007053018 -0.003765032 0.014138435 18 6 0.000158541 0.005215644 0.002544664 19 6 -0.000702220 0.000348204 0.000057103 20 6 -0.000634168 0.000353939 0.002011106 21 6 0.000353463 0.002217604 -0.001127543 22 6 0.000700370 0.004055300 -0.011200710 23 1 0.001064860 0.004863416 -0.003514073 24 1 -0.000210369 -0.000472504 -0.001833528 25 1 0.001073374 -0.002461204 0.000297424 26 1 -0.000298433 0.000170096 0.000841534 27 1 -0.000032486 -0.003015770 -0.003963849 28 7 0.019876348 0.038797465 0.035973682 29 6 0.016643832 -0.005256239 -0.009996255 30 6 -0.013553999 0.012135168 -0.004998243 31 6 0.001280826 -0.002934154 -0.000032053 32 6 0.003853797 -0.005665993 -0.006381505 33 6 -0.004282980 0.006962103 0.001816310 34 6 0.001445625 -0.001626631 -0.000463664 35 6 0.004532252 -0.012900902 0.005048467 36 1 -0.004387045 0.012388716 -0.007514029 37 1 -0.001237777 0.001308908 0.000589019 38 1 0.000142950 0.000553422 0.000700229 39 1 0.000311241 -0.000517849 -0.000751025 40 1 0.000855424 -0.001445138 -0.001077391 41 1 0.004469722 0.003576843 0.012069436 42 1 0.002917682 -0.001507641 -0.000266675 43 6 -0.003023815 -0.007365448 -0.004339594 44 6 -0.028616762 -0.013483493 0.010469530 45 6 0.008461773 -0.001813229 -0.005524135 46 6 -0.000463122 0.000696366 -0.000573458 47 6 0.001004409 0.003203981 -0.000180445 48 6 0.005274972 -0.002825015 -0.004079478 49 6 -0.004111482 0.000408887 -0.000962440 50 1 -0.003003960 -0.003933250 0.000940021 51 1 -0.000395550 -0.000042853 0.000006694 52 1 -0.001287382 -0.000104448 0.000884164 53 1 0.000426015 -0.000508458 -0.000070315 54 1 -0.000995863 0.000975594 0.000389603 55 8 0.005122865 0.012569024 -0.002350258 56 1 0.000239284 -0.001956312 0.002592002 57 8 -0.001440196 -0.000515427 -0.002681411 58 1 -0.005674481 -0.000017363 0.000932860 ------------------------------------------------------------------- Cartesian Forces: Max 0.038797465 RMS 0.007599774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052625995 RMS 0.008508301 Search for a local minimum. Step number 33 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 27 33 30 ITU= 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.13438292 RMS(Int)= 0.00155934 Iteration 2 RMS(Cart)= 0.00852445 RMS(Int)= 0.00004360 Iteration 3 RMS(Cart)= 0.00001655 RMS(Int)= 0.00004345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90891 -0.00284 0.00000 -0.00270 -0.00270 2.90620 R2 2.89583 0.00141 0.00000 0.00134 0.00134 2.89717 R3 2.91824 -0.00176 0.00000 -0.00167 -0.00167 2.91657 R4 2.80554 -0.00098 0.00000 -0.00093 -0.00093 2.80461 R5 2.05238 0.00251 0.00000 0.00239 0.00239 2.05477 R6 2.06131 0.00012 0.00000 0.00012 0.00012 2.06143 R7 2.05091 0.00473 0.00000 0.00450 0.00450 2.05541 R8 2.06700 -0.00047 0.00000 -0.00044 -0.00044 2.06655 R9 2.06384 0.00024 0.00000 0.00023 0.00023 2.06407 R10 2.05891 0.00050 0.00000 0.00047 0.00047 2.05938 R11 2.06253 0.00021 0.00000 0.00020 0.00020 2.06272 R12 2.05674 0.00213 0.00000 0.00203 0.00203 2.05877 R13 2.07073 -0.00476 0.00000 -0.00452 -0.00452 2.06621 R14 2.52974 -0.00056 0.00000 -0.00054 -0.00054 2.52920 R15 1.90640 0.00415 0.00000 0.00394 0.00394 1.91034 R16 3.02073 -0.02365 0.00000 -0.02247 -0.02247 2.99826 R17 2.33719 -0.00205 0.00000 -0.00195 -0.00195 2.33524 R18 2.93750 0.00048 0.00000 0.00046 0.00046 2.93796 R19 2.90827 -0.02361 0.00000 -0.02243 -0.02243 2.88584 R20 2.04382 0.00118 0.00000 0.00113 0.00113 2.04494 R21 2.61675 0.00459 0.00000 0.00436 0.00436 2.62111 R22 2.65547 -0.00157 0.00000 -0.00149 -0.00149 2.65398 R23 2.63766 -0.00069 0.00000 -0.00065 -0.00065 2.63701 R24 2.05733 -0.00390 0.00000 -0.00370 -0.00370 2.05362 R25 2.62490 -0.00182 0.00000 -0.00173 -0.00173 2.62317 R26 2.04862 -0.00043 0.00000 -0.00041 -0.00041 2.04821 R27 2.64433 -0.00537 0.00000 -0.00510 -0.00511 2.63922 R28 2.04616 0.00033 0.00000 0.00032 0.00032 2.04647 R29 2.62442 0.00037 0.00000 0.00035 0.00035 2.62477 R30 2.04562 0.00084 0.00000 0.00080 0.00080 2.04642 R31 2.05169 -0.00564 0.00000 -0.00536 -0.00536 2.04633 R32 2.83106 -0.00313 0.00000 -0.00297 -0.00297 2.82809 R33 2.53987 0.02504 0.00000 0.02379 0.02379 2.56366 R34 2.88946 -0.01079 0.00000 -0.01025 -0.01025 2.87921 R35 2.06787 -0.00754 0.00000 -0.00717 -0.00717 2.06070 R36 2.05534 0.00198 0.00000 0.00188 0.00188 2.05722 R37 2.62824 0.00041 0.00000 0.00039 0.00039 2.62863 R38 2.64955 -0.00244 0.00000 -0.00232 -0.00232 2.64723 R39 2.64145 -0.00365 0.00000 -0.00347 -0.00347 2.63798 R40 2.04452 0.00198 0.00000 0.00189 0.00189 2.04640 R41 2.60712 0.00929 0.00000 0.00882 0.00882 2.61595 R42 2.04749 0.00012 0.00000 0.00011 0.00011 2.04760 R43 2.63672 -0.00043 0.00000 -0.00041 -0.00041 2.63631 R44 2.04566 0.00064 0.00000 0.00061 0.00061 2.04627 R45 2.62759 -0.00086 0.00000 -0.00081 -0.00081 2.62677 R46 2.04273 0.00183 0.00000 0.00174 0.00174 2.04447 R47 2.00838 0.01513 0.00000 0.01438 0.01438 2.02276 R48 2.81029 0.02056 0.00000 0.01954 0.01954 2.82983 R49 2.32006 0.00366 0.00000 0.00348 0.00348 2.32354 R50 2.66802 -0.00890 0.00000 -0.00846 -0.00846 2.65956 R51 2.63228 0.00337 0.00000 0.00321 0.00321 2.63549 R52 2.62682 -0.00099 0.00000 -0.00094 -0.00094 2.62588 R53 2.04249 0.00142 0.00000 0.00135 0.00135 2.04383 R54 2.63320 -0.00092 0.00000 -0.00088 -0.00088 2.63233 R55 2.04821 -0.00029 0.00000 -0.00028 -0.00028 2.04793 R56 2.62636 -0.00017 0.00000 -0.00016 -0.00016 2.62620 R57 2.04484 0.00060 0.00000 0.00057 0.00057 2.04541 R58 2.63171 -0.00158 0.00000 -0.00150 -0.00150 2.63021 R59 2.04884 -0.00018 0.00000 -0.00017 -0.00017 2.04867 R60 2.05329 -0.00356 0.00000 -0.00338 -0.00338 2.04990 A1 1.88476 0.00491 0.00000 0.00467 0.00467 1.88943 A2 1.91529 0.00192 0.00000 0.00183 0.00184 1.91713 A3 1.99749 -0.00878 0.00000 -0.00834 -0.00834 1.98915 A4 1.93627 -0.00532 0.00000 -0.00505 -0.00506 1.93121 A5 1.83649 0.00178 0.00000 0.00169 0.00170 1.83819 A6 1.89257 0.00517 0.00000 0.00491 0.00491 1.89748 A7 1.94610 0.00032 0.00000 0.00031 0.00031 1.94641 A8 1.91361 -0.00259 0.00000 -0.00246 -0.00246 1.91115 A9 1.93375 0.00024 0.00000 0.00023 0.00023 1.93398 A10 1.89439 0.00075 0.00000 0.00071 0.00071 1.89510 A11 1.90138 -0.00040 0.00000 -0.00038 -0.00038 1.90101 A12 1.87271 0.00176 0.00000 0.00167 0.00167 1.87438 A13 1.94196 0.00035 0.00000 0.00034 0.00034 1.94230 A14 1.93645 -0.00051 0.00000 -0.00048 -0.00048 1.93596 A15 1.91475 0.00045 0.00000 0.00043 0.00043 1.91518 A16 1.89180 0.00022 0.00000 0.00020 0.00020 1.89201 A17 1.88961 -0.00052 0.00000 -0.00050 -0.00050 1.88912 A18 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A19 1.92765 0.00037 0.00000 0.00035 0.00035 1.92800 A20 1.90369 0.00192 0.00000 0.00182 0.00182 1.90551 A21 1.91995 0.00134 0.00000 0.00128 0.00128 1.92122 A22 1.89688 -0.00113 0.00000 -0.00107 -0.00107 1.89581 A23 1.90808 -0.00098 0.00000 -0.00093 -0.00093 1.90715 A24 1.90732 -0.00157 0.00000 -0.00149 -0.00149 1.90583 A25 2.25435 -0.00771 0.00000 -0.00733 -0.00733 2.24702 A26 2.03413 0.00052 0.00000 0.00050 0.00050 2.03463 A27 1.98396 0.00731 0.00000 0.00694 0.00694 1.99090 A28 2.21513 -0.04026 0.00000 -0.03825 -0.03825 2.17688 A29 2.11976 0.02034 0.00000 0.01933 0.01933 2.13908 A30 1.94830 0.01992 0.00000 0.01892 0.01892 1.96722 A31 1.98982 -0.01209 0.00000 -0.01149 -0.01126 1.97856 A32 2.24181 -0.04336 0.00000 -0.04119 -0.04113 2.20067 A33 1.71703 0.01315 0.00000 0.01250 0.01247 1.72951 A34 1.79917 0.04707 0.00000 0.04472 0.04463 1.84379 A35 1.85265 -0.00607 0.00000 -0.00576 -0.00591 1.84674 A36 1.82258 0.00275 0.00000 0.00261 0.00250 1.82508 A37 2.18409 -0.01652 0.00000 -0.01569 -0.01570 2.16840 A38 2.00664 0.02458 0.00000 0.02336 0.02335 2.02999 A39 2.09047 -0.00814 0.00000 -0.00773 -0.00773 2.08275 A40 2.09803 0.00363 0.00000 0.00345 0.00345 2.10148 A41 2.07737 0.00129 0.00000 0.00122 0.00122 2.07859 A42 2.10769 -0.00490 0.00000 -0.00466 -0.00466 2.10303 A43 2.09934 0.00021 0.00000 0.00020 0.00020 2.09954 A44 2.09468 -0.00089 0.00000 -0.00085 -0.00084 2.09383 A45 2.08916 0.00068 0.00000 0.00064 0.00064 2.08981 A46 2.08797 -0.00116 0.00000 -0.00110 -0.00110 2.08686 A47 2.07566 0.00329 0.00000 0.00312 0.00312 2.07879 A48 2.11955 -0.00213 0.00000 -0.00202 -0.00202 2.11753 A49 2.09808 0.00079 0.00000 0.00075 0.00075 2.09883 A50 2.10768 -0.00211 0.00000 -0.00201 -0.00201 2.10567 A51 2.07736 0.00132 0.00000 0.00126 0.00126 2.07862 A52 2.09228 0.00465 0.00000 0.00442 0.00443 2.09670 A53 2.11535 -0.00285 0.00000 -0.00271 -0.00271 2.11264 A54 2.07555 -0.00180 0.00000 -0.00171 -0.00171 2.07384 A55 1.99787 0.00706 0.00000 0.00671 0.00670 2.00457 A56 2.21215 -0.04209 0.00000 -0.03999 -0.03999 2.17216 A57 2.07309 0.03495 0.00000 0.03321 0.03320 2.10629 A58 2.17364 -0.03339 0.00000 -0.03172 -0.03169 2.14195 A59 1.82860 0.02132 0.00000 0.02025 0.02020 1.84880 A60 1.81200 0.00920 0.00000 0.00874 0.00873 1.82073 A61 1.93682 0.00101 0.00000 0.00096 0.00104 1.93786 A62 1.83716 0.00922 0.00000 0.00876 0.00880 1.84596 A63 1.84991 -0.00454 0.00000 -0.00431 -0.00442 1.84549 A64 2.10365 -0.00662 0.00000 -0.00629 -0.00629 2.09736 A65 2.11576 0.00143 0.00000 0.00136 0.00135 2.11711 A66 2.06126 0.00521 0.00000 0.00495 0.00495 2.06622 A67 2.11204 -0.00267 0.00000 -0.00253 -0.00253 2.10951 A68 2.09046 0.00113 0.00000 0.00108 0.00108 2.09154 A69 2.08068 0.00154 0.00000 0.00146 0.00146 2.08214 A70 2.10150 -0.00098 0.00000 -0.00093 -0.00093 2.10057 A71 2.08892 -0.00049 0.00000 -0.00046 -0.00046 2.08846 A72 2.09274 0.00146 0.00000 0.00139 0.00139 2.09413 A73 2.08332 0.00047 0.00000 0.00045 0.00045 2.08376 A74 2.09905 0.00019 0.00000 0.00018 0.00018 2.09924 A75 2.10074 -0.00066 0.00000 -0.00063 -0.00063 2.10012 A76 2.09822 -0.00061 0.00000 -0.00058 -0.00058 2.09764 A77 2.09485 0.00052 0.00000 0.00049 0.00050 2.09535 A78 2.09008 0.00009 0.00000 0.00008 0.00008 2.09016 A79 2.11000 -0.00143 0.00000 -0.00135 -0.00135 2.10865 A80 2.08631 0.00101 0.00000 0.00096 0.00096 2.08728 A81 2.08681 0.00041 0.00000 0.00039 0.00039 2.08721 A82 1.97509 0.05263 0.00000 0.05000 0.05000 2.02508 A83 2.22525 -0.04150 0.00000 -0.03943 -0.03943 2.18582 A84 2.08176 -0.01092 0.00000 -0.01038 -0.01038 2.07138 A85 2.03852 0.00089 0.00000 0.00084 0.00084 2.03936 A86 2.16332 0.00088 0.00000 0.00084 0.00084 2.16416 A87 2.07649 -0.00191 0.00000 -0.00182 -0.00182 2.07468 A88 2.10862 0.00108 0.00000 0.00103 0.00103 2.10965 A89 2.07763 -0.00037 0.00000 -0.00036 -0.00036 2.07728 A90 2.09689 -0.00071 0.00000 -0.00067 -0.00067 2.09622 A91 2.09117 0.00086 0.00000 0.00082 0.00082 2.09200 A92 2.08675 0.00016 0.00000 0.00015 0.00015 2.08690 A93 2.10518 -0.00102 0.00000 -0.00097 -0.00097 2.10421 A94 2.08227 0.00070 0.00000 0.00066 0.00066 2.08294 A95 2.11591 -0.00182 0.00000 -0.00173 -0.00173 2.11417 A96 2.08501 0.00112 0.00000 0.00107 0.00107 2.08607 A97 2.12003 -0.00435 0.00000 -0.00413 -0.00413 2.11590 A98 2.08819 0.00190 0.00000 0.00181 0.00181 2.09000 A99 2.07496 0.00244 0.00000 0.00232 0.00232 2.07728 A100 2.08740 0.00360 0.00000 0.00342 0.00342 2.09082 A101 2.09012 0.00162 0.00000 0.00154 0.00154 2.09166 A102 2.10559 -0.00523 0.00000 -0.00497 -0.00497 2.10062 D1 3.10002 0.00112 0.00000 0.00106 0.00106 3.10108 D2 -1.08473 0.00055 0.00000 0.00052 0.00051 -1.08421 D3 0.97907 0.00124 0.00000 0.00118 0.00117 0.98024 D4 -1.07052 -0.00119 0.00000 -0.00113 -0.00113 -1.07165 D5 1.02791 -0.00177 0.00000 -0.00168 -0.00168 1.02624 D6 3.09171 -0.00107 0.00000 -0.00102 -0.00102 3.09069 D7 1.06148 0.00080 0.00000 0.00076 0.00076 1.06224 D8 -3.12327 0.00023 0.00000 0.00022 0.00022 -3.12305 D9 -1.05948 0.00092 0.00000 0.00087 0.00088 -1.05860 D10 3.11077 0.00291 0.00000 0.00276 0.00276 3.11353 D11 -1.06462 0.00307 0.00000 0.00292 0.00292 -1.06170 D12 1.02020 0.00304 0.00000 0.00289 0.00288 1.02308 D13 1.01124 0.00063 0.00000 0.00059 0.00060 1.01184 D14 3.11904 0.00079 0.00000 0.00075 0.00075 3.11979 D15 -1.07933 0.00076 0.00000 0.00072 0.00072 -1.07861 D16 -1.03199 -0.00383 0.00000 -0.00364 -0.00363 -1.03562 D17 1.07581 -0.00366 0.00000 -0.00348 -0.00348 1.07233 D18 -3.12256 -0.00369 0.00000 -0.00351 -0.00351 -3.12607 D19 -3.07975 -0.00347 0.00000 -0.00330 -0.00330 -3.08305 D20 -0.99614 -0.00344 0.00000 -0.00327 -0.00327 -0.99941 D21 1.09561 -0.00337 0.00000 -0.00320 -0.00319 1.09241 D22 -0.99846 0.00052 0.00000 0.00050 0.00050 -0.99797 D23 1.08515 0.00055 0.00000 0.00053 0.00053 1.08568 D24 -3.10629 0.00063 0.00000 0.00060 0.00060 -3.10569 D25 1.01010 0.00274 0.00000 0.00260 0.00260 1.01270 D26 3.09372 0.00277 0.00000 0.00263 0.00263 3.09634 D27 -1.09773 0.00285 0.00000 0.00270 0.00270 -1.09503 D28 -1.13475 0.00210 0.00000 0.00199 0.00200 -1.13275 D29 2.17533 0.00040 0.00000 0.00038 0.00038 2.17571 D30 3.08234 -0.00026 0.00000 -0.00025 -0.00025 3.08210 D31 0.10923 -0.00196 0.00000 -0.00186 -0.00186 0.10737 D32 1.00959 0.00244 0.00000 0.00232 0.00231 1.01191 D33 -1.96352 0.00074 0.00000 0.00071 0.00070 -1.96282 D34 -3.04154 0.00021 0.00000 0.00020 0.00020 -3.04134 D35 0.10007 -0.00058 0.00000 -0.00055 -0.00055 0.09952 D36 -0.06447 0.00138 0.00000 0.00131 0.00131 -0.06316 D37 3.07713 0.00059 0.00000 0.00056 0.00056 3.07769 D38 1.41123 0.00608 0.00000 0.00577 0.00595 1.41718 D39 -0.89384 -0.00538 0.00000 -0.00511 -0.00526 -0.89910 D40 -2.91852 0.00213 0.00000 0.00203 0.00201 -2.91652 D41 -1.73038 0.00680 0.00000 0.00646 0.00664 -1.72374 D42 2.24774 -0.00465 0.00000 -0.00442 -0.00458 2.24317 D43 0.22306 0.00286 0.00000 0.00271 0.00269 0.22575 D44 -0.04867 0.00868 0.00000 0.00824 0.00827 -0.04040 D45 3.02488 0.00725 0.00000 0.00689 0.00691 3.03179 D46 2.45331 -0.01738 0.00000 -0.01651 -0.01653 2.43678 D47 -0.75632 -0.01880 0.00000 -0.01787 -0.01790 -0.77422 D48 -1.91897 0.00185 0.00000 0.00176 0.00177 -1.91720 D49 1.15458 0.00043 0.00000 0.00041 0.00041 1.15499 D50 -1.77643 0.00224 0.00000 0.00212 0.00187 -1.77457 D51 1.35146 -0.00391 0.00000 -0.00371 -0.00384 1.34762 D52 2.13521 0.00805 0.00000 0.00764 0.00785 2.14306 D53 -1.02008 0.00190 0.00000 0.00181 0.00214 -1.01794 D54 0.20189 -0.00340 0.00000 -0.00323 -0.00337 0.19852 D55 -2.95340 -0.00954 0.00000 -0.00907 -0.00908 -2.96248 D56 3.08590 0.00056 0.00000 0.00054 0.00055 3.08646 D57 -0.04056 -0.00043 0.00000 -0.00040 -0.00039 -0.04095 D58 0.01538 0.00090 0.00000 0.00086 0.00085 0.01623 D59 -3.11109 -0.00008 0.00000 -0.00008 -0.00009 -3.11118 D60 -3.09777 0.00120 0.00000 0.00114 0.00116 -3.09662 D61 0.04861 0.00002 0.00000 0.00002 0.00003 0.04864 D62 -0.02028 -0.00059 0.00000 -0.00056 -0.00055 -0.02083 D63 3.12610 -0.00177 0.00000 -0.00168 -0.00168 3.12442 D64 0.00069 -0.00065 0.00000 -0.00062 -0.00061 0.00008 D65 3.13980 -0.00061 0.00000 -0.00058 -0.00058 3.13923 D66 3.12689 0.00041 0.00000 0.00039 0.00040 3.12729 D67 -0.01718 0.00045 0.00000 0.00043 0.00043 -0.01675 D68 -0.01187 -0.00003 0.00000 -0.00003 -0.00003 -0.01191 D69 3.12618 0.00038 0.00000 0.00036 0.00036 3.12654 D70 3.13220 -0.00007 0.00000 -0.00007 -0.00007 3.13213 D71 -0.01294 0.00034 0.00000 0.00032 0.00033 -0.01261 D72 0.00689 0.00038 0.00000 0.00036 0.00036 0.00725 D73 -3.12284 0.00043 0.00000 0.00040 0.00041 -3.12243 D74 -3.13107 -0.00006 0.00000 -0.00006 -0.00006 -3.13113 D75 0.02239 -0.00001 0.00000 -0.00001 -0.00001 0.02238 D76 0.00913 0.00001 0.00000 0.00001 0.00002 0.00915 D77 -3.13714 0.00117 0.00000 0.00111 0.00111 -3.13602 D78 3.13907 -0.00006 0.00000 -0.00006 -0.00005 3.13901 D79 -0.00720 0.00109 0.00000 0.00104 0.00104 -0.00616 D80 1.94745 -0.00140 0.00000 -0.00133 -0.00136 1.94609 D81 -2.08232 -0.00642 0.00000 -0.00610 -0.00628 -2.08860 D82 -0.14510 -0.00016 0.00000 -0.00015 -0.00016 -0.14526 D83 -1.18162 0.00484 0.00000 0.00460 0.00472 -1.17690 D84 1.07180 -0.00017 0.00000 -0.00017 -0.00020 1.07160 D85 3.00902 0.00609 0.00000 0.00579 0.00592 3.01494 D86 2.84167 0.00604 0.00000 0.00574 0.00569 2.84736 D87 -0.24881 0.00115 0.00000 0.00109 0.00112 -0.24769 D88 -0.31415 -0.00057 0.00000 -0.00054 -0.00056 -0.31471 D89 2.87856 -0.00545 0.00000 -0.00518 -0.00514 2.87342 D90 2.65798 0.00085 0.00000 0.00080 0.00085 2.65883 D91 -0.56121 0.00132 0.00000 0.00126 0.00130 -0.55990 D92 0.44954 -0.00071 0.00000 -0.00067 -0.00072 0.44882 D93 -2.76964 -0.00023 0.00000 -0.00022 -0.00027 -2.76991 D94 -1.54416 -0.00089 0.00000 -0.00084 -0.00084 -1.54500 D95 1.51984 -0.00041 0.00000 -0.00039 -0.00039 1.51945 D96 3.06055 0.00022 0.00000 0.00021 0.00021 3.06076 D97 -0.08245 0.00020 0.00000 0.00019 0.00019 -0.08226 D98 -0.00583 -0.00010 0.00000 -0.00009 -0.00009 -0.00592 D99 3.13436 -0.00012 0.00000 -0.00011 -0.00011 3.13425 D100 -3.06514 0.00010 0.00000 0.00009 0.00009 -3.06505 D101 0.08756 -0.00005 0.00000 -0.00005 -0.00005 0.08751 D102 0.00068 0.00006 0.00000 0.00005 0.00005 0.00074 D103 -3.12979 -0.00009 0.00000 -0.00009 -0.00009 -3.12988 D104 0.00689 0.00004 0.00000 0.00004 0.00004 0.00693 D105 3.14001 0.00004 0.00000 0.00003 0.00003 3.14004 D106 -3.13331 0.00006 0.00000 0.00006 0.00006 -3.13325 D107 -0.00019 0.00006 0.00000 0.00005 0.00005 -0.00013 D108 -0.00260 0.00001 0.00000 0.00001 0.00001 -0.00259 D109 3.12656 0.00016 0.00000 0.00016 0.00016 3.12672 D110 -3.13570 0.00003 0.00000 0.00003 0.00003 -3.13567 D111 -0.00654 0.00018 0.00000 0.00017 0.00017 -0.00637 D112 -0.00251 -0.00005 0.00000 -0.00005 -0.00005 -0.00256 D113 -3.13571 -0.00014 0.00000 -0.00013 -0.00013 -3.13584 D114 -3.13166 -0.00021 0.00000 -0.00020 -0.00020 -3.13186 D115 0.01833 -0.00030 0.00000 -0.00028 -0.00028 0.01805 D116 0.00348 0.00002 0.00000 0.00001 0.00001 0.00350 D117 3.13396 0.00017 0.00000 0.00016 0.00016 3.13412 D118 3.13670 0.00010 0.00000 0.00010 0.00010 3.13680 D119 -0.01601 0.00026 0.00000 0.00025 0.00025 -0.01576 D120 2.17508 -0.00395 0.00000 -0.00375 -0.00379 2.17129 D121 -1.07350 -0.00565 0.00000 -0.00536 -0.00540 -1.07890 D122 -1.01300 -0.00070 0.00000 -0.00067 -0.00063 -1.01363 D123 2.02160 -0.00240 0.00000 -0.00228 -0.00224 2.01936 D124 3.06817 -0.00065 0.00000 -0.00062 -0.00062 3.06755 D125 -0.08347 -0.00073 0.00000 -0.00069 -0.00069 -0.08416 D126 0.02801 0.00079 0.00000 0.00075 0.00075 0.02876 D127 -3.12363 0.00071 0.00000 0.00068 0.00068 -3.12296 D128 -3.04159 0.00083 0.00000 0.00079 0.00079 -3.04080 D129 0.08650 0.00025 0.00000 0.00024 0.00024 0.08674 D130 -0.00917 -0.00073 0.00000 -0.00070 -0.00070 -0.00987 D131 3.11892 -0.00131 0.00000 -0.00125 -0.00125 3.11767 D132 -0.02776 -0.00028 0.00000 -0.00026 -0.00026 -0.02802 D133 3.12755 -0.00031 0.00000 -0.00029 -0.00029 3.12726 D134 3.12399 -0.00020 0.00000 -0.00019 -0.00019 3.12380 D135 -0.00389 -0.00023 0.00000 -0.00022 -0.00022 -0.00411 D136 0.00855 -0.00039 0.00000 -0.00037 -0.00037 0.00818 D137 -3.13408 0.00009 0.00000 0.00009 0.00009 -3.13399 D138 3.13628 -0.00035 0.00000 -0.00033 -0.00033 3.13595 D139 -0.00635 0.00013 0.00000 0.00013 0.00013 -0.00622 D140 0.01027 0.00039 0.00000 0.00037 0.00037 0.01064 D141 -3.13432 0.00063 0.00000 0.00060 0.00060 -3.13372 D142 -3.13031 -0.00008 0.00000 -0.00008 -0.00008 -3.13039 D143 0.00829 0.00016 0.00000 0.00015 0.00015 0.00844 D144 -0.00981 0.00016 0.00000 0.00015 0.00015 -0.00966 D145 -3.13778 0.00069 0.00000 0.00066 0.00065 -3.13713 D146 3.13475 -0.00008 0.00000 -0.00007 -0.00007 3.13468 D147 0.00678 0.00045 0.00000 0.00043 0.00043 0.00721 Item Value Threshold Converged? Maximum Force 0.052626 0.000450 NO RMS Force 0.008508 0.000300 NO Maximum Displacement 0.649233 0.001800 NO RMS Displacement 0.141383 0.001200 NO Predicted change in Energy=-2.310726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.569989 2.166054 0.978547 2 6 0 -3.333001 3.603553 0.486044 3 1 0 -3.300052 3.652883 -0.599673 4 1 0 -4.140051 4.247084 0.838916 5 1 0 -2.402414 4.000386 0.885512 6 6 0 -3.544749 2.173257 2.511440 7 1 0 -3.737208 1.175800 2.916337 8 1 0 -2.576820 2.515803 2.884002 9 1 0 -4.312327 2.848516 2.888888 10 6 0 -4.929195 1.651627 0.458979 11 1 0 -5.134911 0.653968 0.851188 12 1 0 -5.717832 2.325643 0.791639 13 1 0 -4.924131 1.615808 -0.633812 14 7 0 -2.511626 1.207720 0.573433 15 6 0 -2.177118 0.799920 -0.656651 16 6 0 -1.110529 -0.330681 -0.975189 17 6 0 -1.679645 -1.771072 -0.839275 18 6 0 -2.972960 -2.064062 -0.432637 19 6 0 -3.421297 -3.385154 -0.401389 20 6 0 -2.576424 -4.420419 -0.777285 21 6 0 -1.277647 -4.130633 -1.201244 22 6 0 -0.830598 -2.816102 -1.238582 23 1 0 0.178956 -2.617413 -1.576119 24 1 0 -0.609733 -4.923112 -1.515222 25 1 0 -2.939764 -5.439599 -0.732256 26 1 0 -4.432641 -3.606216 -0.080331 27 1 0 -3.635782 -1.249967 -0.151742 28 7 0 0.316324 -0.399087 -0.435279 29 6 0 1.374876 0.039216 -1.398115 30 6 0 2.189117 1.312244 -1.203666 31 6 0 3.473995 1.407201 -1.728050 32 6 0 4.196268 2.598699 -1.642286 33 6 0 3.645316 3.707722 -1.023573 34 6 0 2.359496 3.625140 -0.488710 35 6 0 1.639209 2.439824 -0.580319 36 1 0 0.656084 2.385000 -0.160548 37 1 0 1.916423 4.486911 -0.007551 38 1 0 4.211951 4.627171 -0.945564 39 1 0 5.196316 2.650474 -2.056161 40 1 0 3.924547 0.547836 -2.208871 41 1 0 2.025992 -0.823895 -1.540338 42 1 0 0.845146 0.167956 -2.340419 43 6 0 0.643888 -0.797299 0.819544 44 6 0 2.077928 -1.169386 1.037560 45 6 0 2.761131 -0.492276 2.064924 46 6 0 4.066758 -0.832234 2.397533 47 6 0 4.702244 -1.877887 1.731859 48 6 0 4.021148 -2.563095 0.732891 49 6 0 2.721156 -2.215796 0.377027 50 1 0 2.201272 -2.763035 -0.402050 51 1 0 4.506842 -3.382740 0.215613 52 1 0 5.716253 -2.164572 1.979160 53 1 0 4.577499 -0.287962 3.183254 54 1 0 2.258276 0.308099 2.590553 55 8 0 -0.145367 -0.916169 1.754836 56 1 0 -0.991848 -0.159542 -2.037097 57 8 0 -2.682922 1.279810 -1.676924 58 1 0 -2.062889 0.688977 1.316047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1834933 0.1262790 0.0929108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2893.4867317631 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.06D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.32D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999697 -0.002821 -0.005494 0.023832 Ang= -2.82 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47401875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2525. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3384 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2525. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3894 1461. Error on total polarization charges = 0.02376 SCF Done: E(RB3LYP) = -1267.97346485 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025616 0.006906103 -0.005436357 2 6 0.002826598 -0.006013136 -0.001297650 3 1 0.001631847 -0.000171127 0.000283749 4 1 0.000225210 0.000426904 -0.001558387 5 1 -0.000560373 -0.002649927 0.002126228 6 6 -0.000484589 0.000201387 -0.002762000 7 1 0.000031186 0.000505760 0.000230049 8 1 0.000078587 -0.000026807 0.000339786 9 1 -0.000427723 0.000311574 -0.000223530 10 6 -0.000686838 -0.002141999 0.003587959 11 1 0.000295852 0.000423603 -0.000423727 12 1 0.000498205 0.001777760 -0.000844650 13 1 -0.002935010 0.001243309 -0.001087326 14 7 -0.006708677 -0.020787511 -0.001857741 15 6 0.016871474 -0.001104342 0.013480864 16 6 -0.021586735 -0.010977998 -0.020695565 17 6 0.004985527 -0.003604555 0.011810183 18 6 0.000363667 0.003745130 0.002331095 19 6 -0.000744866 0.001173948 0.000628921 20 6 -0.000583614 0.000218192 0.000695806 21 6 0.000492641 0.000928333 -0.000462419 22 6 -0.000718339 0.004945200 -0.007514431 23 1 0.000489707 0.002243672 -0.000366513 24 1 -0.000294523 -0.000233347 -0.001409538 25 1 0.001038906 -0.002147152 0.000208617 26 1 -0.000283383 0.000273792 0.000738211 27 1 -0.000263856 -0.001971874 -0.003599880 28 7 0.012369460 0.027673464 0.025336676 29 6 0.009619525 -0.003823384 -0.010288770 30 6 -0.011416295 0.010227451 -0.004593988 31 6 0.000944800 -0.002735759 0.000507224 32 6 0.002202278 -0.003496582 -0.003670680 33 6 -0.002748976 0.004501107 0.000389523 34 6 0.001153539 -0.001524036 0.000474672 35 6 0.002799886 -0.008508986 0.002532272 36 1 -0.002536076 0.007613083 -0.004845734 37 1 -0.000935454 0.000792186 0.000344472 38 1 0.000244060 0.000423244 0.000434981 39 1 0.000151252 -0.000335600 -0.000457584 40 1 0.000543067 -0.000882275 -0.000798737 41 1 0.001936090 -0.000510353 0.007947048 42 1 0.001881153 -0.001530425 -0.000762700 43 6 0.001575903 -0.004739123 -0.003161300 44 6 -0.017443253 -0.005532089 0.008724440 45 6 0.005688586 -0.000792587 -0.003073252 46 6 -0.000644646 0.000583730 -0.000484955 47 6 0.001246471 0.002198608 -0.000232980 48 6 0.003994925 -0.003039947 -0.003106444 49 6 -0.000928199 0.003645812 0.000326907 50 1 -0.001291397 -0.002184930 0.000230317 51 1 -0.000370507 0.000071185 -0.000025608 52 1 -0.001188496 0.000114359 0.000775514 53 1 0.000324842 -0.000454972 -0.000026054 54 1 -0.000819542 0.000583523 0.000356992 55 8 0.005186025 0.009894044 -0.000999588 56 1 0.000559762 -0.001864638 0.002345080 57 8 -0.001896282 0.001147616 -0.002031951 58 1 -0.003727767 -0.001008618 0.000912453 ------------------------------------------------------------------- Cartesian Forces: Max 0.027673464 RMS 0.005636309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035024505 RMS 0.005877810 Search for a local minimum. Step number 34 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 27 34 30 ITU= 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.13607642 RMS(Int)= 0.00151921 Iteration 2 RMS(Cart)= 0.00813670 RMS(Int)= 0.00004914 Iteration 3 RMS(Cart)= 0.00001131 RMS(Int)= 0.00004906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90620 -0.00212 0.00000 -0.00302 -0.00302 2.90318 R2 2.89717 0.00107 0.00000 0.00153 0.00153 2.89870 R3 2.91657 -0.00138 0.00000 -0.00198 -0.00198 2.91459 R4 2.80461 -0.00053 0.00000 -0.00076 -0.00076 2.80385 R5 2.05477 0.00166 0.00000 0.00238 0.00238 2.05714 R6 2.06143 0.00019 0.00000 0.00027 0.00027 2.06170 R7 2.05541 0.00316 0.00000 0.00451 0.00451 2.05992 R8 2.06655 -0.00037 0.00000 -0.00052 -0.00052 2.06603 R9 2.06407 0.00021 0.00000 0.00030 0.00030 2.06437 R10 2.05938 0.00039 0.00000 0.00056 0.00056 2.05994 R11 2.06272 0.00019 0.00000 0.00027 0.00027 2.06299 R12 2.05877 0.00145 0.00000 0.00208 0.00208 2.06084 R13 2.06621 -0.00311 0.00000 -0.00443 -0.00443 2.06177 R14 2.52920 -0.00029 0.00000 -0.00042 -0.00042 2.52878 R15 1.91034 0.00312 0.00000 0.00445 0.00445 1.91479 R16 2.99826 -0.01995 0.00000 -0.02848 -0.02848 2.96979 R17 2.33524 -0.00146 0.00000 -0.00208 -0.00208 2.33316 R18 2.93796 -0.00384 0.00000 -0.00549 -0.00549 2.93247 R19 2.88584 -0.02316 0.00000 -0.03306 -0.03306 2.85278 R20 2.04494 0.00136 0.00000 0.00194 0.00194 2.04689 R21 2.62111 0.00335 0.00000 0.00479 0.00479 2.62590 R22 2.65398 -0.00257 0.00000 -0.00367 -0.00367 2.65032 R23 2.63701 -0.00081 0.00000 -0.00116 -0.00116 2.63585 R24 2.05362 -0.00287 0.00000 -0.00410 -0.00410 2.04953 R25 2.62317 -0.00007 0.00000 -0.00010 -0.00010 2.62307 R26 2.04821 -0.00025 0.00000 -0.00036 -0.00036 2.04785 R27 2.63922 -0.00304 0.00000 -0.00434 -0.00434 2.63489 R28 2.04647 0.00025 0.00000 0.00036 0.00036 2.04683 R29 2.62477 0.00035 0.00000 0.00050 0.00050 2.62527 R30 2.04642 0.00054 0.00000 0.00078 0.00078 2.04720 R31 2.04633 -0.00177 0.00000 -0.00253 -0.00253 2.04380 R32 2.82809 -0.00663 0.00000 -0.00946 -0.00946 2.81863 R33 2.56366 0.00438 0.00000 0.00625 0.00625 2.56991 R34 2.87921 -0.00733 0.00000 -0.01047 -0.01047 2.86874 R35 2.06070 -0.00222 0.00000 -0.00317 -0.00317 2.05754 R36 2.05722 0.00109 0.00000 0.00156 0.00156 2.05878 R37 2.62863 0.00105 0.00000 0.00150 0.00150 2.63013 R38 2.64723 -0.00226 0.00000 -0.00323 -0.00323 2.64401 R39 2.63798 -0.00240 0.00000 -0.00343 -0.00343 2.63455 R40 2.04640 0.00128 0.00000 0.00182 0.00182 2.04823 R41 2.61595 0.00543 0.00000 0.00775 0.00775 2.62370 R42 2.04760 0.00006 0.00000 0.00008 0.00008 2.04769 R43 2.63631 -0.00073 0.00000 -0.00105 -0.00105 2.63526 R44 2.04627 0.00038 0.00000 0.00054 0.00054 2.04682 R45 2.62677 -0.00006 0.00000 -0.00009 -0.00009 2.62668 R46 2.04447 0.00119 0.00000 0.00169 0.00169 2.04616 R47 2.02276 0.00937 0.00000 0.01337 0.01337 2.03613 R48 2.82983 0.00805 0.00000 0.01150 0.01150 2.84133 R49 2.32354 0.00239 0.00000 0.00341 0.00341 2.32695 R50 2.65956 -0.00611 0.00000 -0.00872 -0.00872 2.65084 R51 2.63549 0.00071 0.00000 0.00101 0.00101 2.63650 R52 2.62588 -0.00065 0.00000 -0.00093 -0.00093 2.62495 R53 2.04383 0.00099 0.00000 0.00141 0.00141 2.04524 R54 2.63233 0.00006 0.00000 0.00009 0.00009 2.63241 R55 2.04793 -0.00023 0.00000 -0.00033 -0.00033 2.04761 R56 2.62620 0.00057 0.00000 0.00082 0.00082 2.62702 R57 2.04541 0.00044 0.00000 0.00062 0.00062 2.04604 R58 2.63021 -0.00072 0.00000 -0.00103 -0.00103 2.62918 R59 2.04867 -0.00022 0.00000 -0.00032 -0.00032 2.04835 R60 2.04990 -0.00140 0.00000 -0.00200 -0.00200 2.04791 A1 1.88943 0.00419 0.00000 0.00598 0.00598 1.89541 A2 1.91713 0.00170 0.00000 0.00243 0.00245 1.91958 A3 1.98915 -0.00774 0.00000 -0.01105 -0.01105 1.97810 A4 1.93121 -0.00452 0.00000 -0.00645 -0.00646 1.92474 A5 1.83819 0.00168 0.00000 0.00240 0.00243 1.84061 A6 1.89748 0.00446 0.00000 0.00637 0.00638 1.90386 A7 1.94641 0.00009 0.00000 0.00013 0.00013 1.94654 A8 1.91115 -0.00182 0.00000 -0.00260 -0.00260 1.90854 A9 1.93398 0.00015 0.00000 0.00021 0.00021 1.93419 A10 1.89510 0.00053 0.00000 0.00075 0.00075 1.89585 A11 1.90101 -0.00031 0.00000 -0.00044 -0.00044 1.90057 A12 1.87438 0.00143 0.00000 0.00205 0.00205 1.87642 A13 1.94230 0.00013 0.00000 0.00019 0.00019 1.94249 A14 1.93596 -0.00033 0.00000 -0.00047 -0.00047 1.93549 A15 1.91518 0.00046 0.00000 0.00066 0.00066 1.91584 A16 1.89201 0.00022 0.00000 0.00031 0.00031 1.89232 A17 1.88912 -0.00043 0.00000 -0.00061 -0.00061 1.88851 A18 1.88779 -0.00007 0.00000 -0.00010 -0.00010 1.88769 A19 1.92800 0.00033 0.00000 0.00047 0.00047 1.92846 A20 1.90551 0.00163 0.00000 0.00233 0.00233 1.90784 A21 1.92122 0.00143 0.00000 0.00204 0.00204 1.92327 A22 1.89581 -0.00103 0.00000 -0.00147 -0.00147 1.89433 A23 1.90715 -0.00093 0.00000 -0.00133 -0.00133 1.90582 A24 1.90583 -0.00148 0.00000 -0.00212 -0.00212 1.90371 A25 2.24702 -0.00612 0.00000 -0.00874 -0.00874 2.23828 A26 2.03463 0.00142 0.00000 0.00202 0.00202 2.03665 A27 1.99090 0.00484 0.00000 0.00691 0.00691 1.99781 A28 2.17688 -0.03502 0.00000 -0.05000 -0.05000 2.12688 A29 2.13908 0.01566 0.00000 0.02236 0.02236 2.16144 A30 1.96722 0.01936 0.00000 0.02764 0.02764 1.99486 A31 1.97856 -0.00356 0.00000 -0.00508 -0.00481 1.97376 A32 2.20067 -0.03464 0.00000 -0.04946 -0.04939 2.15129 A33 1.72951 0.01045 0.00000 0.01492 0.01490 1.74441 A34 1.84379 0.03121 0.00000 0.04455 0.04444 1.88823 A35 1.84674 -0.00492 0.00000 -0.00703 -0.00722 1.83952 A36 1.82508 0.00284 0.00000 0.00406 0.00395 1.82903 A37 2.16840 -0.00917 0.00000 -0.01309 -0.01309 2.15531 A38 2.02999 0.01361 0.00000 0.01944 0.01943 2.04943 A39 2.08275 -0.00448 0.00000 -0.00639 -0.00639 2.07636 A40 2.10148 0.00195 0.00000 0.00278 0.00278 2.10426 A41 2.07859 0.00195 0.00000 0.00279 0.00279 2.08138 A42 2.10303 -0.00389 0.00000 -0.00555 -0.00555 2.09748 A43 2.09954 -0.00001 0.00000 -0.00002 -0.00002 2.09952 A44 2.09383 -0.00079 0.00000 -0.00112 -0.00112 2.09271 A45 2.08981 0.00080 0.00000 0.00114 0.00114 2.09095 A46 2.08686 -0.00082 0.00000 -0.00117 -0.00117 2.08569 A47 2.07879 0.00280 0.00000 0.00400 0.00400 2.08279 A48 2.11753 -0.00198 0.00000 -0.00283 -0.00283 2.11470 A49 2.09883 0.00025 0.00000 0.00036 0.00036 2.09920 A50 2.10567 -0.00146 0.00000 -0.00209 -0.00209 2.10358 A51 2.07862 0.00121 0.00000 0.00173 0.00173 2.08034 A52 2.09670 0.00311 0.00000 0.00443 0.00444 2.10114 A53 2.11264 -0.00263 0.00000 -0.00376 -0.00376 2.10888 A54 2.07384 -0.00047 0.00000 -0.00067 -0.00068 2.07316 A55 2.00457 0.01481 0.00000 0.02114 0.02114 2.02571 A56 2.17216 -0.03006 0.00000 -0.04291 -0.04291 2.12925 A57 2.10629 0.01518 0.00000 0.02167 0.02166 2.12795 A58 2.14195 -0.02693 0.00000 -0.03845 -0.03840 2.10355 A59 1.84880 0.01595 0.00000 0.02277 0.02267 1.87147 A60 1.82073 0.00741 0.00000 0.01057 0.01057 1.83130 A61 1.93786 0.00110 0.00000 0.00157 0.00165 1.93951 A62 1.84596 0.00810 0.00000 0.01157 0.01163 1.85760 A63 1.84549 -0.00321 0.00000 -0.00459 -0.00474 1.84076 A64 2.09736 -0.00488 0.00000 -0.00696 -0.00697 2.09039 A65 2.11711 0.00158 0.00000 0.00225 0.00225 2.11936 A66 2.06622 0.00332 0.00000 0.00474 0.00474 2.07096 A67 2.10951 -0.00173 0.00000 -0.00247 -0.00247 2.10704 A68 2.09154 0.00057 0.00000 0.00082 0.00082 2.09235 A69 2.08214 0.00116 0.00000 0.00165 0.00165 2.08379 A70 2.10057 -0.00072 0.00000 -0.00103 -0.00102 2.09954 A71 2.08846 -0.00023 0.00000 -0.00033 -0.00033 2.08813 A72 2.09413 0.00095 0.00000 0.00136 0.00136 2.09548 A73 2.08376 0.00048 0.00000 0.00068 0.00068 2.08444 A74 2.09924 0.00002 0.00000 0.00003 0.00003 2.09927 A75 2.10012 -0.00049 0.00000 -0.00071 -0.00071 2.09941 A76 2.09764 -0.00023 0.00000 -0.00032 -0.00033 2.09732 A77 2.09535 0.00023 0.00000 0.00032 0.00033 2.09567 A78 2.09016 0.00000 0.00000 0.00000 0.00000 2.09017 A79 2.10865 -0.00112 0.00000 -0.00160 -0.00160 2.10705 A80 2.08728 0.00084 0.00000 0.00120 0.00120 2.08848 A81 2.08721 0.00028 0.00000 0.00040 0.00040 2.08761 A82 2.02508 0.02246 0.00000 0.03206 0.03206 2.05714 A83 2.18582 -0.02386 0.00000 -0.03406 -0.03407 2.15175 A84 2.07138 0.00151 0.00000 0.00216 0.00216 2.07354 A85 2.03936 0.00376 0.00000 0.00537 0.00537 2.04474 A86 2.16416 -0.00467 0.00000 -0.00666 -0.00666 2.15750 A87 2.07468 0.00087 0.00000 0.00124 0.00124 2.07592 A88 2.10965 -0.00067 0.00000 -0.00095 -0.00096 2.10869 A89 2.07728 0.00070 0.00000 0.00100 0.00100 2.07828 A90 2.09622 -0.00003 0.00000 -0.00005 -0.00004 2.09617 A91 2.09200 0.00053 0.00000 0.00076 0.00076 2.09276 A92 2.08690 0.00023 0.00000 0.00032 0.00032 2.08722 A93 2.10421 -0.00076 0.00000 -0.00108 -0.00108 2.10313 A94 2.08294 0.00105 0.00000 0.00150 0.00150 2.08443 A95 2.11417 -0.00191 0.00000 -0.00272 -0.00272 2.11145 A96 2.08607 0.00086 0.00000 0.00123 0.00123 2.08730 A97 2.11590 -0.00364 0.00000 -0.00520 -0.00520 2.11071 A98 2.09000 0.00163 0.00000 0.00233 0.00233 2.09233 A99 2.07728 0.00201 0.00000 0.00287 0.00287 2.08015 A100 2.09082 0.00186 0.00000 0.00265 0.00265 2.09347 A101 2.09166 0.00118 0.00000 0.00168 0.00168 2.09334 A102 2.10062 -0.00303 0.00000 -0.00433 -0.00433 2.09629 D1 3.10108 0.00091 0.00000 0.00130 0.00129 3.10237 D2 -1.08421 0.00042 0.00000 0.00060 0.00059 -1.08362 D3 0.98024 0.00113 0.00000 0.00162 0.00161 0.98185 D4 -1.07165 -0.00100 0.00000 -0.00143 -0.00142 -1.07308 D5 1.02624 -0.00149 0.00000 -0.00213 -0.00212 1.02411 D6 3.09069 -0.00077 0.00000 -0.00110 -0.00110 3.08959 D7 1.06224 0.00063 0.00000 0.00090 0.00090 1.06314 D8 -3.12305 0.00014 0.00000 0.00019 0.00020 -3.12285 D9 -1.05860 0.00085 0.00000 0.00122 0.00122 -1.05738 D10 3.11353 0.00256 0.00000 0.00366 0.00365 3.11718 D11 -1.06170 0.00270 0.00000 0.00386 0.00385 -1.05785 D12 1.02308 0.00271 0.00000 0.00386 0.00386 1.02694 D13 1.01184 0.00056 0.00000 0.00080 0.00080 1.01264 D14 3.11979 0.00070 0.00000 0.00100 0.00100 3.12079 D15 -1.07861 0.00070 0.00000 0.00101 0.00101 -1.07760 D16 -1.03562 -0.00339 0.00000 -0.00484 -0.00484 -1.04046 D17 1.07233 -0.00325 0.00000 -0.00464 -0.00464 1.06769 D18 -3.12607 -0.00325 0.00000 -0.00464 -0.00463 -3.13070 D19 -3.08305 -0.00300 0.00000 -0.00428 -0.00428 -3.08733 D20 -0.99941 -0.00305 0.00000 -0.00435 -0.00435 -1.00376 D21 1.09241 -0.00298 0.00000 -0.00426 -0.00425 1.08816 D22 -0.99797 0.00044 0.00000 0.00062 0.00062 -0.99734 D23 1.08568 0.00039 0.00000 0.00055 0.00055 1.08623 D24 -3.10569 0.00045 0.00000 0.00065 0.00065 -3.10504 D25 1.01270 0.00254 0.00000 0.00362 0.00362 1.01631 D26 3.09634 0.00249 0.00000 0.00355 0.00355 3.09989 D27 -1.09503 0.00256 0.00000 0.00365 0.00365 -1.09138 D28 -1.13275 0.00192 0.00000 0.00274 0.00274 -1.13001 D29 2.17571 0.00033 0.00000 0.00048 0.00048 2.17619 D30 3.08210 -0.00004 0.00000 -0.00005 -0.00005 3.08205 D31 0.10737 -0.00162 0.00000 -0.00231 -0.00231 0.10506 D32 1.01191 0.00212 0.00000 0.00302 0.00301 1.01492 D33 -1.96282 0.00053 0.00000 0.00076 0.00075 -1.96207 D34 -3.04134 -0.00014 0.00000 -0.00020 -0.00020 -3.04154 D35 0.09952 -0.00064 0.00000 -0.00091 -0.00091 0.09861 D36 -0.06316 0.00117 0.00000 0.00167 0.00167 -0.06149 D37 3.07769 0.00067 0.00000 0.00096 0.00096 3.07865 D38 1.41718 0.00368 0.00000 0.00525 0.00543 1.42261 D39 -0.89910 -0.00282 0.00000 -0.00402 -0.00420 -0.90330 D40 -2.91652 0.00235 0.00000 0.00336 0.00336 -2.91315 D41 -1.72374 0.00413 0.00000 0.00590 0.00607 -1.71767 D42 2.24317 -0.00237 0.00000 -0.00338 -0.00355 2.23961 D43 0.22575 0.00281 0.00000 0.00401 0.00401 0.22976 D44 -0.04040 0.00881 0.00000 0.01258 0.01258 -0.02782 D45 3.03179 0.00817 0.00000 0.01166 0.01166 3.04345 D46 2.43678 -0.01311 0.00000 -0.01872 -0.01873 2.41805 D47 -0.77422 -0.01375 0.00000 -0.01963 -0.01965 -0.79386 D48 -1.91720 0.00077 0.00000 0.00110 0.00111 -1.91609 D49 1.15499 0.00013 0.00000 0.00019 0.00020 1.15518 D50 -1.77457 0.00046 0.00000 0.00066 0.00039 -1.77418 D51 1.34762 -0.00326 0.00000 -0.00465 -0.00484 1.34278 D52 2.14306 0.00466 0.00000 0.00665 0.00691 2.14998 D53 -1.01794 0.00094 0.00000 0.00134 0.00169 -1.01625 D54 0.19852 -0.00317 0.00000 -0.00452 -0.00464 0.19389 D55 -2.96248 -0.00689 0.00000 -0.00983 -0.00986 -2.97234 D56 3.08646 0.00042 0.00000 0.00060 0.00061 3.08707 D57 -0.04095 -0.00030 0.00000 -0.00042 -0.00041 -0.04137 D58 0.01623 0.00041 0.00000 0.00059 0.00059 0.01682 D59 -3.11118 -0.00030 0.00000 -0.00043 -0.00043 -3.11161 D60 -3.09662 0.00065 0.00000 0.00092 0.00093 -3.09569 D61 0.04864 0.00004 0.00000 0.00006 0.00006 0.04870 D62 -0.02083 -0.00020 0.00000 -0.00029 -0.00029 -0.02112 D63 3.12442 -0.00081 0.00000 -0.00116 -0.00116 3.12326 D64 0.00008 -0.00038 0.00000 -0.00054 -0.00054 -0.00046 D65 3.13923 -0.00038 0.00000 -0.00054 -0.00054 3.13869 D66 3.12729 0.00039 0.00000 0.00056 0.00056 3.12785 D67 -0.01675 0.00039 0.00000 0.00056 0.00056 -0.01619 D68 -0.01191 0.00007 0.00000 0.00010 0.00009 -0.01181 D69 3.12654 0.00029 0.00000 0.00041 0.00041 3.12695 D70 3.13213 0.00007 0.00000 0.00010 0.00010 3.13223 D71 -0.01261 0.00029 0.00000 0.00042 0.00042 -0.01219 D72 0.00725 0.00016 0.00000 0.00023 0.00023 0.00748 D73 -3.12243 0.00009 0.00000 0.00013 0.00014 -3.12230 D74 -3.13113 -0.00007 0.00000 -0.00010 -0.00010 -3.13123 D75 0.02238 -0.00014 0.00000 -0.00020 -0.00020 0.02218 D76 0.00915 -0.00004 0.00000 -0.00006 -0.00006 0.00909 D77 -3.13602 0.00054 0.00000 0.00078 0.00078 -3.13524 D78 3.13901 0.00001 0.00000 0.00001 0.00001 3.13902 D79 -0.00616 0.00060 0.00000 0.00085 0.00085 -0.00531 D80 1.94609 -0.00041 0.00000 -0.00058 -0.00059 1.94550 D81 -2.08860 -0.00575 0.00000 -0.00822 -0.00842 -2.09702 D82 -0.14526 -0.00016 0.00000 -0.00023 -0.00021 -0.14547 D83 -1.17690 0.00371 0.00000 0.00530 0.00542 -1.17148 D84 1.07160 -0.00164 0.00000 -0.00234 -0.00242 1.06918 D85 3.01494 0.00396 0.00000 0.00565 0.00580 3.02074 D86 2.84736 0.00422 0.00000 0.00602 0.00595 2.85331 D87 -0.24769 0.00121 0.00000 0.00173 0.00173 -0.24596 D88 -0.31471 0.00025 0.00000 0.00036 0.00036 -0.31435 D89 2.87342 -0.00275 0.00000 -0.00393 -0.00387 2.86956 D90 2.65883 -0.00001 0.00000 -0.00002 0.00006 2.65889 D91 -0.55990 0.00046 0.00000 0.00066 0.00073 -0.55917 D92 0.44882 0.00022 0.00000 0.00032 0.00026 0.44908 D93 -2.76991 0.00070 0.00000 0.00099 0.00093 -2.76898 D94 -1.54500 -0.00098 0.00000 -0.00140 -0.00141 -1.54641 D95 1.51945 -0.00051 0.00000 -0.00072 -0.00073 1.51872 D96 3.06076 0.00028 0.00000 0.00040 0.00040 3.06116 D97 -0.08226 0.00026 0.00000 0.00036 0.00036 -0.08190 D98 -0.00592 -0.00012 0.00000 -0.00017 -0.00017 -0.00609 D99 3.13425 -0.00014 0.00000 -0.00020 -0.00020 3.13405 D100 -3.06505 -0.00002 0.00000 -0.00003 -0.00004 -3.06509 D101 0.08751 -0.00014 0.00000 -0.00020 -0.00020 0.08731 D102 0.00074 0.00009 0.00000 0.00013 0.00013 0.00087 D103 -3.12988 -0.00003 0.00000 -0.00004 -0.00004 -3.12992 D104 0.00693 0.00004 0.00000 0.00006 0.00006 0.00699 D105 3.14004 0.00003 0.00000 0.00005 0.00005 3.14009 D106 -3.13325 0.00007 0.00000 0.00009 0.00009 -3.13315 D107 -0.00013 0.00006 0.00000 0.00008 0.00008 -0.00005 D108 -0.00259 0.00004 0.00000 0.00006 0.00006 -0.00253 D109 3.12672 0.00016 0.00000 0.00023 0.00023 3.12695 D110 -3.13567 0.00005 0.00000 0.00007 0.00007 -3.13560 D111 -0.00637 0.00018 0.00000 0.00025 0.00025 -0.00611 D112 -0.00256 -0.00007 0.00000 -0.00010 -0.00010 -0.00266 D113 -3.13584 -0.00017 0.00000 -0.00024 -0.00024 -3.13608 D114 -3.13186 -0.00020 0.00000 -0.00028 -0.00028 -3.13214 D115 0.01805 -0.00030 0.00000 -0.00043 -0.00043 0.01762 D116 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D117 3.13412 0.00012 0.00000 0.00017 0.00017 3.13429 D118 3.13680 0.00010 0.00000 0.00015 0.00015 3.13695 D119 -0.01576 0.00022 0.00000 0.00032 0.00032 -0.01545 D120 2.17129 -0.00175 0.00000 -0.00250 -0.00253 2.16876 D121 -1.07890 -0.00201 0.00000 -0.00286 -0.00290 -1.08180 D122 -1.01363 0.00028 0.00000 0.00040 0.00043 -1.01320 D123 2.01936 0.00002 0.00000 0.00003 0.00006 2.01943 D124 3.06755 -0.00049 0.00000 -0.00070 -0.00070 3.06685 D125 -0.08416 -0.00033 0.00000 -0.00047 -0.00048 -0.08464 D126 0.02876 0.00013 0.00000 0.00018 0.00018 0.02894 D127 -3.12296 0.00028 0.00000 0.00041 0.00041 -3.12255 D128 -3.04080 0.00001 0.00000 0.00002 0.00001 -3.04079 D129 0.08674 -0.00029 0.00000 -0.00042 -0.00042 0.08632 D130 -0.00987 -0.00009 0.00000 -0.00013 -0.00013 -0.01000 D131 3.11767 -0.00040 0.00000 -0.00056 -0.00056 3.11711 D132 -0.02802 0.00000 0.00000 0.00000 0.00000 -0.02802 D133 3.12726 -0.00007 0.00000 -0.00010 -0.00010 3.12716 D134 3.12380 -0.00016 0.00000 -0.00023 -0.00023 3.12357 D135 -0.00411 -0.00023 0.00000 -0.00033 -0.00033 -0.00443 D136 0.00818 -0.00018 0.00000 -0.00026 -0.00026 0.00792 D137 -3.13399 0.00006 0.00000 0.00008 0.00008 -3.13391 D138 3.13595 -0.00011 0.00000 -0.00015 -0.00015 3.13580 D139 -0.00622 0.00013 0.00000 0.00019 0.00019 -0.00603 D140 0.01064 0.00020 0.00000 0.00029 0.00029 0.01092 D141 -3.13372 0.00029 0.00000 0.00042 0.00042 -3.13330 D142 -3.13039 -0.00003 0.00000 -0.00005 -0.00005 -3.13044 D143 0.00844 0.00006 0.00000 0.00008 0.00008 0.00852 D144 -0.00966 -0.00008 0.00000 -0.00012 -0.00012 -0.00978 D145 -3.13713 0.00019 0.00000 0.00027 0.00027 -3.13686 D146 3.13468 -0.00017 0.00000 -0.00025 -0.00025 3.13443 D147 0.00721 0.00010 0.00000 0.00014 0.00014 0.00735 Item Value Threshold Converged? Maximum Force 0.035025 0.000450 NO RMS Force 0.005878 0.000300 NO Maximum Displacement 0.591970 0.001800 NO RMS Displacement 0.142906 0.001200 NO Predicted change in Energy=-1.123581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201979 2.332581 1.078290 2 6 0 -2.858782 3.750144 0.595654 3 1 0 -2.896881 3.822726 -0.489848 4 1 0 -3.573262 4.458552 1.017517 5 1 0 -1.865557 4.044964 0.934503 6 6 0 -3.073494 2.291488 2.606275 7 1 0 -3.332852 1.305146 3.000180 8 1 0 -2.054226 2.530666 2.918142 9 1 0 -3.746043 3.024068 3.052670 10 6 0 -4.637801 1.963964 0.652453 11 1 0 -4.910101 0.979722 1.038326 12 1 0 -5.333969 2.699628 1.056742 13 1 0 -4.718018 1.957463 -0.435619 14 7 0 -2.265807 1.297479 0.574697 15 6 0 -2.063090 0.908545 -0.689560 16 6 0 -1.124186 -0.300495 -1.045130 17 6 0 -1.818885 -1.678612 -0.883082 18 6 0 -3.125702 -1.830648 -0.435862 19 6 0 -3.711826 -3.094866 -0.374496 20 6 0 -2.994622 -4.218670 -0.761044 21 6 0 -1.687799 -4.073191 -1.224922 22 6 0 -1.104313 -2.814190 -1.291518 23 1 0 -0.091367 -2.728544 -1.660727 24 1 0 -1.119117 -4.936913 -1.547703 25 1 0 -3.460305 -5.194301 -0.694162 26 1 0 -4.730830 -3.201368 -0.021452 27 1 0 -3.692054 -0.952476 -0.145453 28 7 0 0.292896 -0.424824 -0.539767 29 6 0 1.368236 -0.066012 -1.509117 30 6 0 2.218887 1.172691 -1.293350 31 6 0 3.515652 1.216816 -1.796910 32 6 0 4.280532 2.377867 -1.694149 33 6 0 3.759345 3.507680 -1.078079 34 6 0 2.462909 3.472189 -0.565557 35 6 0 1.700069 2.315379 -0.674719 36 1 0 0.701872 2.295689 -0.269552 37 1 0 2.044225 4.348925 -0.087587 38 1 0 4.358638 4.405231 -0.986327 39 1 0 5.288716 2.392309 -2.091039 40 1 0 3.939897 0.340784 -2.273740 41 1 0 1.989390 -0.950095 -1.643480 42 1 0 0.854006 0.074915 -2.459186 43 6 0 0.572496 -0.812456 0.733417 44 6 0 1.971986 -1.270504 1.037277 45 6 0 2.651101 -0.610585 2.072199 46 6 0 3.912613 -1.029085 2.475855 47 6 0 4.502743 -2.137353 1.872554 48 6 0 3.822651 -2.808293 0.862676 49 6 0 2.568498 -2.380562 0.438565 50 1 0 2.048309 -2.916273 -0.346822 51 1 0 4.271657 -3.676170 0.393512 52 1 0 5.482189 -2.482819 2.178513 53 1 0 4.424865 -0.496460 3.268307 54 1 0 2.182586 0.239902 2.550245 55 8 0 -0.270778 -0.846549 1.630071 56 1 0 -1.024860 -0.152363 -2.113511 57 8 0 -2.584887 1.451429 -1.668014 58 1 0 -1.812634 0.716520 1.270271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1820003 0.1295728 0.0958902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2908.4297197583 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.08D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.20D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999369 0.000215 -0.006315 0.034952 Ang= 4.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47187468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2708 2640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2790 2398. Error on total polarization charges = 0.02369 SCF Done: E(RB3LYP) = -1267.98624386 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001005031 0.005497764 -0.004886757 2 6 0.002389337 -0.004951348 -0.000244771 3 1 0.000757329 -0.000075063 0.000115953 4 1 0.000305113 0.000500537 -0.000924320 5 1 0.000190582 -0.001751356 0.000989915 6 6 -0.000287790 0.000225782 -0.001639287 7 1 0.000085992 0.000336814 0.000124086 8 1 -0.000019224 0.000008693 0.000239376 9 1 -0.000342538 0.000198763 -0.000185241 10 6 -0.001147858 -0.001671763 0.003052708 11 1 0.000200409 0.000429973 -0.000331904 12 1 0.000403670 0.001097959 -0.000730277 13 1 -0.001347254 0.000977590 -0.000879754 14 7 -0.004641758 -0.013560586 -0.000798321 15 6 0.010980169 -0.002515299 0.010172784 16 6 -0.013137437 -0.007884241 -0.016468462 17 6 0.002865360 -0.002687248 0.008676862 18 6 0.000771536 0.002107235 0.001965956 19 6 -0.000651368 0.001288528 0.000966403 20 6 -0.000604797 0.000416138 -0.000268410 21 6 0.000606914 -0.000105626 -0.000151136 22 6 -0.001173722 0.004351047 -0.004585045 23 1 0.000399060 0.000624267 0.001131531 24 1 -0.000356291 -0.000037100 -0.000982538 25 1 0.000950766 -0.001731633 0.000155941 26 1 -0.000248737 0.000319270 0.000604364 27 1 -0.000578912 -0.000886373 -0.002936779 28 7 0.007609340 0.018039414 0.016171330 29 6 0.006171949 -0.001983728 -0.009502556 30 6 -0.008180892 0.007551038 -0.003432831 31 6 0.000562773 -0.002165687 0.000904317 32 6 0.000794501 -0.001653450 -0.001521266 33 6 -0.001423672 0.002285377 -0.000493150 34 6 0.000770841 -0.001182739 0.001071584 35 6 0.001164469 -0.004553254 0.000393041 36 1 -0.000923373 0.003549161 -0.002122046 37 1 -0.000635743 0.000299277 0.000122051 38 1 0.000336231 0.000284312 0.000220109 39 1 0.000003473 -0.000157943 -0.000191208 40 1 0.000243217 -0.000303378 -0.000535811 41 1 0.000174252 -0.001823624 0.005466803 42 1 0.001119817 -0.000942288 -0.001049806 43 6 0.002452112 -0.004201166 -0.002098123 44 6 -0.010426668 -0.000651988 0.006093580 45 6 0.003226464 0.000182172 -0.001194821 46 6 -0.000720633 -0.000061674 -0.000444246 47 6 0.001162418 0.001532143 -0.000112641 48 6 0.002664195 -0.002583742 -0.002114264 49 6 0.000860365 0.003883387 0.000521724 50 1 -0.000450388 -0.001257647 -0.000100362 51 1 -0.000326605 0.000135440 -0.000041554 52 1 -0.001009380 0.000295965 0.000637698 53 1 0.000228418 -0.000430280 0.000020810 54 1 -0.000658520 0.000202069 0.000265557 55 8 0.002537186 0.006536871 -0.000586310 56 1 0.000990893 -0.001754205 0.002293001 57 8 -0.002007644 0.002367730 -0.001385314 58 1 -0.001672914 -0.001960287 0.000561828 ------------------------------------------------------------------- Cartesian Forces: Max 0.018039414 RMS 0.003818972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026353919 RMS 0.004003928 Search for a local minimum. Step number 35 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 27 35 30 ITU= 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.12352551 RMS(Int)= 0.00120173 Iteration 2 RMS(Cart)= 0.00587698 RMS(Int)= 0.00003877 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00003873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90318 -0.00119 0.00000 -0.00225 -0.00225 2.90093 R2 2.89870 0.00068 0.00000 0.00129 0.00129 2.90000 R3 2.91459 -0.00102 0.00000 -0.00194 -0.00194 2.91265 R4 2.80385 -0.00023 0.00000 -0.00044 -0.00044 2.80340 R5 2.05714 0.00077 0.00000 0.00146 0.00146 2.05860 R6 2.06170 0.00025 0.00000 0.00048 0.00048 2.06218 R7 2.05992 0.00160 0.00000 0.00304 0.00304 2.06296 R8 2.06603 -0.00024 0.00000 -0.00045 -0.00045 2.06558 R9 2.06437 0.00016 0.00000 0.00031 0.00031 2.06468 R10 2.05994 0.00028 0.00000 0.00052 0.00052 2.06047 R11 2.06299 0.00013 0.00000 0.00024 0.00024 2.06323 R12 2.06084 0.00079 0.00000 0.00149 0.00149 2.06233 R13 2.06177 -0.00142 0.00000 -0.00270 -0.00270 2.05908 R14 2.52878 0.00012 0.00000 0.00022 0.00022 2.52901 R15 1.91479 0.00227 0.00000 0.00431 0.00431 1.91910 R16 2.96979 -0.01366 0.00000 -0.02592 -0.02592 2.94386 R17 2.33316 -0.00067 0.00000 -0.00127 -0.00127 2.33189 R18 2.93247 -0.00502 0.00000 -0.00953 -0.00953 2.92294 R19 2.85278 -0.01704 0.00000 -0.03233 -0.03233 2.82045 R20 2.04689 0.00171 0.00000 0.00324 0.00324 2.05012 R21 2.62590 0.00215 0.00000 0.00408 0.00408 2.62997 R22 2.65032 -0.00236 0.00000 -0.00448 -0.00448 2.64584 R23 2.63585 -0.00078 0.00000 -0.00149 -0.00149 2.63436 R24 2.04953 -0.00167 0.00000 -0.00317 -0.00317 2.04636 R25 2.62307 0.00077 0.00000 0.00146 0.00146 2.62453 R26 2.04785 -0.00010 0.00000 -0.00020 -0.00020 2.04765 R27 2.63489 -0.00128 0.00000 -0.00244 -0.00244 2.63245 R28 2.04683 0.00015 0.00000 0.00029 0.00029 2.04712 R29 2.62527 0.00042 0.00000 0.00080 0.00080 2.62607 R30 2.04720 0.00026 0.00000 0.00049 0.00049 2.04769 R31 2.04380 0.00033 0.00000 0.00062 0.00062 2.04442 R32 2.81863 -0.00669 0.00000 -0.01270 -0.01270 2.80594 R33 2.56991 -0.00068 0.00000 -0.00129 -0.00129 2.56862 R34 2.86874 -0.00351 0.00000 -0.00666 -0.00666 2.86208 R35 2.05754 -0.00009 0.00000 -0.00017 -0.00017 2.05736 R36 2.05878 0.00072 0.00000 0.00137 0.00137 2.06015 R37 2.63013 0.00135 0.00000 0.00256 0.00256 2.63269 R38 2.64401 -0.00168 0.00000 -0.00320 -0.00320 2.64081 R39 2.63455 -0.00125 0.00000 -0.00238 -0.00238 2.63218 R40 2.04823 0.00056 0.00000 0.00107 0.00107 2.04929 R41 2.62370 0.00220 0.00000 0.00418 0.00418 2.62787 R42 2.04769 0.00002 0.00000 0.00003 0.00003 2.04771 R43 2.63526 -0.00085 0.00000 -0.00162 -0.00162 2.63364 R44 2.04682 0.00016 0.00000 0.00030 0.00030 2.04711 R45 2.62668 0.00050 0.00000 0.00094 0.00094 2.62762 R46 2.04616 0.00056 0.00000 0.00107 0.00107 2.04723 R47 2.03613 0.00421 0.00000 0.00799 0.00799 2.04412 R48 2.84133 0.00139 0.00000 0.00264 0.00264 2.84397 R49 2.32695 0.00261 0.00000 0.00495 0.00495 2.33189 R50 2.65084 -0.00319 0.00000 -0.00605 -0.00605 2.64479 R51 2.63650 -0.00016 0.00000 -0.00031 -0.00031 2.63619 R52 2.62495 -0.00007 0.00000 -0.00013 -0.00013 2.62482 R53 2.04524 0.00054 0.00000 0.00102 0.00102 2.04626 R54 2.63241 0.00012 0.00000 0.00023 0.00023 2.63264 R55 2.04761 -0.00015 0.00000 -0.00029 -0.00029 2.04732 R56 2.62702 0.00078 0.00000 0.00148 0.00148 2.62850 R57 2.04604 0.00025 0.00000 0.00048 0.00048 2.04652 R58 2.62918 -0.00020 0.00000 -0.00038 -0.00038 2.62880 R59 2.04835 -0.00023 0.00000 -0.00044 -0.00044 2.04791 R60 2.04791 -0.00037 0.00000 -0.00070 -0.00070 2.04720 A1 1.89541 0.00319 0.00000 0.00606 0.00607 1.90148 A2 1.91958 0.00142 0.00000 0.00269 0.00270 1.92228 A3 1.97810 -0.00630 0.00000 -0.01196 -0.01196 1.96614 A4 1.92474 -0.00344 0.00000 -0.00653 -0.00655 1.91820 A5 1.84061 0.00149 0.00000 0.00282 0.00285 1.84346 A6 1.90386 0.00353 0.00000 0.00669 0.00670 1.91056 A7 1.94654 -0.00006 0.00000 -0.00012 -0.00012 1.94643 A8 1.90854 -0.00089 0.00000 -0.00169 -0.00169 1.90685 A9 1.93419 -0.00001 0.00000 -0.00001 -0.00001 1.93418 A10 1.89585 0.00022 0.00000 0.00041 0.00041 1.89627 A11 1.90057 -0.00024 0.00000 -0.00046 -0.00046 1.90010 A12 1.87642 0.00103 0.00000 0.00196 0.00196 1.87838 A13 1.94249 -0.00008 0.00000 -0.00015 -0.00014 1.94234 A14 1.93549 -0.00010 0.00000 -0.00018 -0.00018 1.93531 A15 1.91584 0.00038 0.00000 0.00071 0.00071 1.91655 A16 1.89232 0.00017 0.00000 0.00032 0.00032 1.89264 A17 1.88851 -0.00027 0.00000 -0.00052 -0.00052 1.88799 A18 1.88769 -0.00011 0.00000 -0.00020 -0.00020 1.88748 A19 1.92846 0.00028 0.00000 0.00053 0.00053 1.92900 A20 1.90784 0.00124 0.00000 0.00235 0.00234 1.91018 A21 1.92327 0.00142 0.00000 0.00270 0.00270 1.92596 A22 1.89433 -0.00087 0.00000 -0.00164 -0.00164 1.89269 A23 1.90582 -0.00085 0.00000 -0.00161 -0.00161 1.90421 A24 1.90371 -0.00129 0.00000 -0.00244 -0.00244 1.90126 A25 2.23828 -0.00420 0.00000 -0.00796 -0.00796 2.23031 A26 2.03665 0.00232 0.00000 0.00440 0.00440 2.04105 A27 1.99781 0.00202 0.00000 0.00384 0.00384 2.00165 A28 2.12688 -0.02606 0.00000 -0.04945 -0.04945 2.07744 A29 2.16144 0.00982 0.00000 0.01863 0.01863 2.18007 A30 1.99486 0.01624 0.00000 0.03082 0.03081 2.02568 A31 1.97376 0.00136 0.00000 0.00258 0.00280 1.97655 A32 2.15129 -0.02635 0.00000 -0.05000 -0.04994 2.10135 A33 1.74441 0.00781 0.00000 0.01482 0.01481 1.75921 A34 1.88823 0.01958 0.00000 0.03715 0.03708 1.92531 A35 1.83952 -0.00375 0.00000 -0.00711 -0.00730 1.83223 A36 1.82903 0.00256 0.00000 0.00486 0.00480 1.83383 A37 2.15531 -0.00422 0.00000 -0.00801 -0.00801 2.14730 A38 2.04943 0.00634 0.00000 0.01203 0.01203 2.06146 A39 2.07636 -0.00214 0.00000 -0.00405 -0.00405 2.07231 A40 2.10426 0.00091 0.00000 0.00172 0.00172 2.10598 A41 2.08138 0.00213 0.00000 0.00403 0.00403 2.08541 A42 2.09748 -0.00303 0.00000 -0.00574 -0.00574 2.09173 A43 2.09952 -0.00001 0.00000 -0.00001 -0.00002 2.09951 A44 2.09271 -0.00072 0.00000 -0.00136 -0.00136 2.09135 A45 2.09095 0.00072 0.00000 0.00137 0.00138 2.09232 A46 2.08569 -0.00059 0.00000 -0.00111 -0.00112 2.08457 A47 2.08279 0.00226 0.00000 0.00429 0.00429 2.08708 A48 2.11470 -0.00167 0.00000 -0.00317 -0.00317 2.11153 A49 2.09920 -0.00010 0.00000 -0.00019 -0.00019 2.09901 A50 2.10358 -0.00092 0.00000 -0.00175 -0.00175 2.10184 A51 2.08034 0.00102 0.00000 0.00194 0.00194 2.08228 A52 2.10114 0.00192 0.00000 0.00364 0.00365 2.10479 A53 2.10888 -0.00217 0.00000 -0.00412 -0.00412 2.10476 A54 2.07316 0.00025 0.00000 0.00048 0.00048 2.07364 A55 2.02571 0.01251 0.00000 0.02373 0.02372 2.04943 A56 2.12925 -0.01819 0.00000 -0.03451 -0.03451 2.09474 A57 2.12795 0.00563 0.00000 0.01067 0.01067 2.13862 A58 2.10355 -0.01889 0.00000 -0.03584 -0.03580 2.06775 A59 1.87147 0.01090 0.00000 0.02069 0.02058 1.89205 A60 1.83130 0.00489 0.00000 0.00927 0.00929 1.84059 A61 1.93951 0.00034 0.00000 0.00064 0.00070 1.94021 A62 1.85760 0.00643 0.00000 0.01221 0.01227 1.86986 A63 1.84076 -0.00190 0.00000 -0.00361 -0.00374 1.83702 A64 2.09039 -0.00317 0.00000 -0.00602 -0.00602 2.08437 A65 2.11936 0.00171 0.00000 0.00325 0.00325 2.12262 A66 2.07096 0.00149 0.00000 0.00282 0.00282 2.07378 A67 2.10704 -0.00076 0.00000 -0.00143 -0.00143 2.10561 A68 2.09235 0.00002 0.00000 0.00004 0.00004 2.09239 A69 2.08379 0.00074 0.00000 0.00140 0.00140 2.08519 A70 2.09954 -0.00048 0.00000 -0.00091 -0.00091 2.09863 A71 2.08813 0.00000 0.00000 0.00001 0.00001 2.08813 A72 2.09548 0.00048 0.00000 0.00091 0.00091 2.09639 A73 2.08444 0.00039 0.00000 0.00075 0.00075 2.08519 A74 2.09927 -0.00009 0.00000 -0.00017 -0.00017 2.09910 A75 2.09941 -0.00030 0.00000 -0.00058 -0.00058 2.09884 A76 2.09732 0.00010 0.00000 0.00018 0.00018 2.09750 A77 2.09567 -0.00001 0.00000 -0.00002 -0.00002 2.09566 A78 2.09017 -0.00009 0.00000 -0.00016 -0.00016 2.09000 A79 2.10705 -0.00074 0.00000 -0.00140 -0.00140 2.10565 A80 2.08848 0.00070 0.00000 0.00133 0.00133 2.08981 A81 2.08761 0.00004 0.00000 0.00007 0.00007 2.08768 A82 2.05714 0.00840 0.00000 0.01593 0.01593 2.07308 A83 2.15175 -0.01169 0.00000 -0.02217 -0.02217 2.12957 A84 2.07354 0.00336 0.00000 0.00638 0.00638 2.07992 A85 2.04474 0.00418 0.00000 0.00793 0.00793 2.05267 A86 2.15750 -0.00583 0.00000 -0.01106 -0.01106 2.14644 A87 2.07592 0.00166 0.00000 0.00316 0.00316 2.07908 A88 2.10869 -0.00132 0.00000 -0.00251 -0.00251 2.10618 A89 2.07828 0.00114 0.00000 0.00217 0.00217 2.08045 A90 2.09617 0.00018 0.00000 0.00034 0.00034 2.09651 A91 2.09276 0.00032 0.00000 0.00060 0.00060 2.09336 A92 2.08722 0.00028 0.00000 0.00053 0.00054 2.08776 A93 2.10313 -0.00060 0.00000 -0.00114 -0.00113 2.10199 A94 2.08443 0.00113 0.00000 0.00215 0.00215 2.08658 A95 2.11145 -0.00179 0.00000 -0.00340 -0.00340 2.10805 A96 2.08730 0.00066 0.00000 0.00125 0.00125 2.08856 A97 2.11071 -0.00257 0.00000 -0.00487 -0.00487 2.10584 A98 2.09233 0.00115 0.00000 0.00218 0.00218 2.09451 A99 2.08015 0.00142 0.00000 0.00269 0.00269 2.08284 A100 2.09347 0.00077 0.00000 0.00147 0.00147 2.09494 A101 2.09334 0.00090 0.00000 0.00171 0.00171 2.09504 A102 2.09629 -0.00167 0.00000 -0.00318 -0.00318 2.09311 D1 3.10237 0.00060 0.00000 0.00113 0.00112 3.10349 D2 -1.08362 0.00024 0.00000 0.00046 0.00045 -1.08317 D3 0.98185 0.00095 0.00000 0.00181 0.00180 0.98365 D4 -1.07308 -0.00077 0.00000 -0.00146 -0.00146 -1.07454 D5 1.02411 -0.00112 0.00000 -0.00213 -0.00213 1.02198 D6 3.08959 -0.00041 0.00000 -0.00078 -0.00078 3.08881 D7 1.06314 0.00042 0.00000 0.00079 0.00079 1.06394 D8 -3.12285 0.00006 0.00000 0.00012 0.00012 -3.12273 D9 -1.05738 0.00077 0.00000 0.00147 0.00147 -1.05591 D10 3.11718 0.00212 0.00000 0.00402 0.00402 3.12120 D11 -1.05785 0.00222 0.00000 0.00421 0.00420 -1.05365 D12 1.02694 0.00226 0.00000 0.00429 0.00429 1.03123 D13 1.01264 0.00047 0.00000 0.00090 0.00090 1.01354 D14 3.12079 0.00057 0.00000 0.00108 0.00108 3.12187 D15 -1.07760 0.00062 0.00000 0.00117 0.00117 -1.07643 D16 -1.04046 -0.00279 0.00000 -0.00529 -0.00528 -1.04574 D17 1.06769 -0.00269 0.00000 -0.00510 -0.00510 1.06260 D18 -3.13070 -0.00264 0.00000 -0.00501 -0.00501 -3.13571 D19 -3.08733 -0.00238 0.00000 -0.00451 -0.00451 -3.09184 D20 -1.00376 -0.00250 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-1.54641 -0.00097 0.00000 -0.00183 -0.00185 -1.54826 D95 1.51872 -0.00052 0.00000 -0.00098 -0.00100 1.51772 D96 3.06116 0.00037 0.00000 0.00070 0.00070 3.06186 D97 -0.08190 0.00031 0.00000 0.00059 0.00059 -0.08131 D98 -0.00609 -0.00009 0.00000 -0.00016 -0.00016 -0.00625 D99 3.13405 -0.00015 0.00000 -0.00028 -0.00028 3.13377 D100 -3.06509 -0.00016 0.00000 -0.00031 -0.00031 -3.06540 D101 0.08731 -0.00025 0.00000 -0.00047 -0.00047 0.08685 D102 0.00087 0.00008 0.00000 0.00016 0.00016 0.00103 D103 -3.12992 0.00000 0.00000 0.00000 0.00001 -3.12991 D104 0.00699 0.00001 0.00000 0.00001 0.00001 0.00700 D105 3.14009 0.00001 0.00000 0.00002 0.00002 3.14011 D106 -3.13315 0.00007 0.00000 0.00013 0.00013 -3.13303 D107 -0.00005 0.00007 0.00000 0.00013 0.00013 0.00008 D108 -0.00253 0.00006 0.00000 0.00012 0.00012 -0.00241 D109 3.12695 0.00017 0.00000 0.00032 0.00032 3.12727 D110 -3.13560 0.00006 0.00000 0.00012 0.00012 -3.13548 D111 -0.00611 0.00017 0.00000 0.00033 0.00033 -0.00579 D112 -0.00266 -0.00007 0.00000 -0.00013 -0.00013 -0.00278 D113 -3.13608 -0.00018 0.00000 -0.00035 -0.00035 -3.13643 D114 -3.13214 -0.00018 0.00000 -0.00033 -0.00033 -3.13247 D115 0.01762 -0.00029 0.00000 -0.00055 -0.00055 0.01707 D116 0.00350 -0.00001 0.00000 -0.00002 -0.00002 0.00348 D117 3.13429 0.00008 0.00000 0.00015 0.00015 3.13443 D118 3.13695 0.00011 0.00000 0.00020 0.00020 3.13715 D119 -0.01545 0.00019 0.00000 0.00037 0.00037 -0.01508 D120 2.16876 -0.00097 0.00000 -0.00184 -0.00186 2.16690 D121 -1.08180 -0.00070 0.00000 -0.00132 -0.00134 -1.08314 D122 -1.01320 0.00077 0.00000 0.00146 0.00148 -1.01172 D123 2.01943 0.00104 0.00000 0.00198 0.00200 2.02142 D124 3.06685 -0.00035 0.00000 -0.00067 -0.00067 3.06619 D125 -0.08464 -0.00013 0.00000 -0.00024 -0.00024 -0.08488 D126 0.02894 -0.00011 0.00000 -0.00022 -0.00022 0.02872 D127 -3.12255 0.00011 0.00000 0.00021 0.00021 -3.12234 D128 -3.04079 -0.00029 0.00000 -0.00055 -0.00054 -3.04133 D129 0.08632 -0.00046 0.00000 -0.00087 -0.00087 0.08545 D130 -0.01000 0.00013 0.00000 0.00024 0.00024 -0.00976 D131 3.11711 -0.00004 0.00000 -0.00009 -0.00009 3.11702 D132 -0.02802 0.00011 0.00000 0.00022 0.00022 -0.02780 D133 3.12716 0.00002 0.00000 0.00004 0.00004 3.12721 D134 3.12357 -0.00012 0.00000 -0.00022 -0.00022 3.12335 D135 -0.00443 -0.00021 0.00000 -0.00040 -0.00040 -0.00483 D136 0.00792 -0.00011 0.00000 -0.00020 -0.00020 0.00771 D137 -3.13391 0.00004 0.00000 0.00008 0.00008 -3.13384 D138 3.13580 -0.00001 0.00000 -0.00002 -0.00002 3.13578 D139 -0.00603 0.00014 0.00000 0.00026 0.00026 -0.00577 D140 0.01092 0.00012 0.00000 0.00023 0.00023 0.01115 D141 -3.13330 0.00017 0.00000 0.00032 0.00032 -3.13298 D142 -3.13044 -0.00002 0.00000 -0.00005 -0.00005 -3.13048 D143 0.00852 0.00002 0.00000 0.00004 0.00004 0.00857 D144 -0.00978 -0.00014 0.00000 -0.00027 -0.00027 -0.01005 D145 -3.13686 0.00001 0.00000 0.00001 0.00001 -3.13685 D146 3.13443 -0.00019 0.00000 -0.00036 -0.00036 3.13407 D147 0.00735 -0.00004 0.00000 -0.00008 -0.00008 0.00727 Item Value Threshold Converged? Maximum Force 0.026354 0.000450 NO RMS Force 0.004004 0.000300 NO Maximum Displacement 0.559975 0.001800 NO RMS Displacement 0.128415 0.001200 NO Predicted change in Energy=-4.138018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803814 2.501972 1.148885 2 6 0 -2.331779 3.879694 0.663484 3 1 0 -2.431186 3.978431 -0.416832 4 1 0 -2.932804 4.655007 1.141507 5 1 0 -1.289725 4.052208 0.939355 6 6 0 -2.587687 2.406969 2.665229 7 1 0 -2.931115 1.445473 3.055562 8 1 0 -1.530784 2.524205 2.916124 9 1 0 -3.145770 3.197139 3.168263 10 6 0 -4.296374 2.305577 0.818246 11 1 0 -4.651470 1.348447 1.205373 12 1 0 -4.879243 3.103228 1.281973 13 1 0 -4.452648 2.334334 -0.259722 14 7 0 -2.017006 1.389275 0.562710 15 6 0 -1.942841 1.025831 -0.723149 16 6 0 -1.153597 -0.263316 -1.099999 17 6 0 -1.973128 -1.560296 -0.903377 18 6 0 -3.278784 -1.566964 -0.421601 19 6 0 -3.994551 -2.759246 -0.324127 20 6 0 -3.411757 -3.959694 -0.709036 21 6 0 -2.110577 -3.960568 -1.206500 22 6 0 -1.398817 -2.771359 -1.308132 23 1 0 -0.392255 -2.798362 -1.703768 24 1 0 -1.646654 -4.885506 -1.528107 25 1 0 -3.973824 -4.881079 -0.616034 26 1 0 -5.009270 -2.749141 0.055835 27 1 0 -3.744407 -0.633519 -0.130883 28 7 0 0.247006 -0.458053 -0.622505 29 6 0 1.341984 -0.200797 -1.591828 30 6 0 2.244938 0.993050 -1.361047 31 6 0 3.553971 0.963279 -1.836899 32 6 0 4.376425 2.081620 -1.722808 33 6 0 3.900884 3.242466 -1.122728 34 6 0 2.594280 3.278687 -0.639227 35 6 0 1.773176 2.163038 -0.759838 36 1 0 0.762727 2.198927 -0.375409 37 1 0 2.212263 4.179554 -0.174318 38 1 0 4.544380 4.108056 -1.021852 39 1 0 5.392428 2.040107 -2.097255 40 1 0 3.940224 0.061920 -2.299901 41 1 0 1.921263 -1.115405 -1.706785 42 1 0 0.849857 -0.050279 -2.552900 43 6 0 0.481773 -0.823013 0.665617 44 6 0 1.837587 -1.365597 1.029319 45 6 0 2.538663 -0.724056 2.056789 46 6 0 3.754511 -1.224351 2.504810 47 6 0 4.270809 -2.394537 1.952617 48 6 0 3.565540 -3.048204 0.947609 49 6 0 2.358555 -2.537743 0.480937 50 1 0 1.816881 -3.058891 -0.299193 51 1 0 3.956411 -3.963334 0.518445 52 1 0 5.213993 -2.800574 2.296652 53 1 0 4.289222 -0.706529 3.292014 54 1 0 2.126469 0.175937 2.495700 55 8 0 -0.393301 -0.759746 1.533351 56 1 0 -1.071073 -0.144053 -2.175140 57 8 0 -2.460287 1.638374 -1.661098 58 1 0 -1.581523 0.741475 1.212358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1827216 0.1330438 0.0990366 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2928.7852266901 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.43D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999171 0.002124 -0.006906 0.040076 Ang= 4.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47616768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3027 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2719 2714. Error on total polarization charges = 0.02368 SCF Done: E(RB3LYP) = -1267.99316174 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001115825 0.003890209 -0.004033355 2 6 0.001688116 -0.003557977 0.000372873 3 1 0.000242415 -0.000098246 -0.000107637 4 1 0.000371222 0.000536044 -0.000319095 5 1 0.000565704 -0.001000611 0.000218077 6 6 -0.000090791 0.000112570 -0.000590828 7 1 0.000152070 0.000201770 0.000085135 8 1 -0.000072599 0.000033465 0.000117027 9 1 -0.000289323 0.000135809 -0.000139413 10 6 -0.001146064 -0.001333330 0.002543011 11 1 0.000134364 0.000363683 -0.000230499 12 1 0.000346594 0.000638812 -0.000623261 13 1 -0.000278588 0.000817894 -0.000673246 14 7 -0.002371376 -0.004306514 0.000776134 15 6 0.004873530 -0.001965610 0.006860055 16 6 -0.002866351 -0.003886854 -0.012134483 17 6 0.000923369 -0.001478924 0.005608081 18 6 0.001094546 0.000935293 0.001588949 19 6 -0.000344751 0.000795566 0.000782867 20 6 -0.000679569 0.000635610 -0.000458994 21 6 0.000622041 -0.000509013 -0.000066229 22 6 -0.000960438 0.002617080 -0.002666675 23 1 0.000398036 0.000209332 0.001114598 24 1 -0.000391813 0.000061265 -0.000634875 25 1 0.000826687 -0.001286858 0.000145772 26 1 -0.000203617 0.000288128 0.000462511 27 1 -0.000780759 -0.000129823 -0.002053913 28 7 0.002817889 0.009909045 0.008537929 29 6 0.004825042 -0.000837151 -0.007703775 30 6 -0.004804414 0.004476094 -0.001701165 31 6 0.000193579 -0.001324352 0.000990388 32 6 0.000102853 -0.000777064 -0.000515919 33 6 -0.000741232 0.000988143 -0.000602811 34 6 0.000468813 -0.000726963 0.001001850 35 6 0.000207354 -0.001954377 -0.000581197 36 1 -0.000105194 0.001138575 -0.000240613 37 1 -0.000449211 0.000002688 -0.000031552 38 1 0.000382911 0.000187732 0.000119341 39 1 -0.000083709 -0.000051050 -0.000036560 40 1 0.000090131 0.000055680 -0.000353855 41 1 -0.001020951 -0.001706365 0.004048075 42 1 0.000517742 -0.000291590 -0.001011241 43 6 0.001813411 -0.004477208 -0.001039772 44 6 -0.006549134 0.001809043 0.003759275 45 6 0.001532979 0.000550178 -0.000144242 46 6 -0.000647102 -0.000378662 -0.000454440 47 6 0.001109213 0.001022104 -0.000119616 48 6 0.001494871 -0.001765447 -0.001170903 49 6 0.001653647 0.002725540 0.000366962 50 1 -0.000244293 -0.000824256 -0.000234998 51 1 -0.000290229 0.000121417 -0.000048831 52 1 -0.000799160 0.000371027 0.000485588 53 1 0.000156417 -0.000390421 0.000060891 54 1 -0.000483871 -0.000053561 0.000132101 55 8 -0.000751147 0.000862503 -0.000745382 56 1 0.001041151 -0.001610495 0.002333166 57 8 -0.001765580 0.002390045 -0.000937119 58 1 -0.000319604 -0.002159626 -0.000104163 ------------------------------------------------------------------- Cartesian Forces: Max 0.012134483 RMS 0.002246485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013954654 RMS 0.001923051 Search for a local minimum. Step number 36 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 27 35 36 30 ITU= 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99840. Iteration 1 RMS(Cart)= 0.16810953 RMS(Int)= 0.00316918 Iteration 2 RMS(Cart)= 0.01077257 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90093 -0.00044 0.00164 0.00000 0.00164 2.90257 R2 2.90000 0.00031 -0.00145 0.00000 -0.00145 2.89855 R3 2.91265 -0.00071 -0.00842 0.00000 -0.00842 2.90423 R4 2.80340 -0.00017 0.00476 0.00000 0.00476 2.80816 R5 2.05860 0.00022 -0.00069 0.00000 -0.00069 2.05790 R6 2.06218 0.00030 0.00166 0.00000 0.00166 2.06384 R7 2.06296 0.00054 0.00064 0.00000 0.00064 2.06360 R8 2.06558 -0.00018 -0.00041 0.00000 -0.00041 2.06517 R9 2.06468 0.00008 -0.00011 0.00000 -0.00011 2.06457 R10 2.06047 0.00021 0.00091 0.00000 0.00091 2.06137 R11 2.06323 0.00008 0.00094 0.00000 0.00094 2.06417 R12 2.06233 0.00034 0.00167 0.00000 0.00167 2.06401 R13 2.05908 -0.00028 -0.00045 0.00000 -0.00045 2.05863 R14 2.52901 0.00021 0.00596 0.00000 0.00596 2.53497 R15 1.91910 0.00171 0.00454 0.00000 0.00454 1.92364 R16 2.94386 -0.00420 -0.00681 0.00000 -0.00681 2.93705 R17 2.33189 -0.00024 -0.00300 0.00000 -0.00300 2.32889 R18 2.92294 -0.00404 -0.02906 0.00000 -0.02906 2.89388 R19 2.82045 -0.00566 -0.00850 0.00000 -0.00850 2.81196 R20 2.05012 0.00172 0.00675 0.00000 0.00675 2.05688 R21 2.62997 0.00114 0.00394 0.00000 0.00394 2.63392 R22 2.64584 -0.00135 -0.00425 0.00000 -0.00425 2.64159 R23 2.63436 -0.00053 -0.00107 0.00000 -0.00107 2.63329 R24 2.04636 -0.00068 -0.00167 0.00000 -0.00167 2.04469 R25 2.62453 0.00073 0.00176 0.00000 0.00176 2.62628 R26 2.04765 -0.00003 -0.00007 0.00000 -0.00007 2.04758 R27 2.63245 -0.00049 -0.00029 0.00000 -0.00029 2.63216 R28 2.04712 0.00005 0.00012 0.00000 0.00012 2.04725 R29 2.62607 0.00029 -0.00001 0.00000 -0.00001 2.62606 R30 2.04769 0.00007 0.00001 0.00000 0.00001 2.04770 R31 2.04442 0.00061 0.00305 0.00000 0.00305 2.04747 R32 2.80594 -0.00426 -0.01426 0.00000 -0.01426 2.79167 R33 2.56862 0.00181 0.00274 0.00000 0.00274 2.57136 R34 2.86208 -0.00049 0.00774 0.00000 0.00774 2.86982 R35 2.05736 0.00033 -0.00069 0.00000 -0.00069 2.05668 R36 2.06015 0.00045 0.00010 0.00000 0.00010 2.06025 R37 2.63269 0.00115 0.00766 0.00000 0.00766 2.64034 R38 2.64081 -0.00093 -0.00735 0.00000 -0.00735 2.63346 R39 2.63218 -0.00057 -0.00436 0.00000 -0.00436 2.62781 R40 2.04929 0.00012 0.00076 0.00000 0.00076 2.05005 R41 2.62787 0.00059 0.00388 0.00000 0.00388 2.63176 R42 2.04771 0.00000 0.00003 0.00000 0.00003 2.04774 R43 2.63364 -0.00070 -0.00496 0.00000 -0.00496 2.62868 R44 2.04711 0.00005 0.00021 0.00000 0.00021 2.04733 R45 2.62762 0.00055 0.00465 0.00000 0.00465 2.63227 R46 2.04723 0.00017 0.00059 0.00000 0.00059 2.04782 R47 2.04412 0.00104 0.00108 0.00000 0.00108 2.04520 R48 2.84397 -0.00110 -0.00132 0.00000 -0.00132 2.84265 R49 2.33189 0.00136 0.00380 0.00000 0.00380 2.33570 R50 2.64479 -0.00124 -0.00700 0.00000 -0.00700 2.63779 R51 2.63619 0.00002 0.00141 0.00000 0.00141 2.63760 R52 2.62482 0.00016 0.00221 0.00000 0.00221 2.62703 R53 2.04626 0.00018 0.00050 0.00000 0.00050 2.04676 R54 2.63264 -0.00009 -0.00110 0.00000 -0.00110 2.63154 R55 2.04732 -0.00009 -0.00027 0.00000 -0.00027 2.04705 R56 2.62850 0.00048 0.00145 0.00000 0.00145 2.62996 R57 2.04652 0.00012 0.00064 0.00000 0.00064 2.04716 R58 2.62880 0.00000 0.00078 0.00000 0.00078 2.62959 R59 2.04791 -0.00019 -0.00087 0.00000 -0.00087 2.04705 R60 2.04720 -0.00007 0.00052 0.00000 0.00052 2.04772 A1 1.90148 0.00221 0.01228 0.00000 0.01228 1.91376 A2 1.92228 0.00097 0.00830 0.00000 0.00830 1.93058 A3 1.96614 -0.00466 -0.03969 0.00000 -0.03969 1.92645 A4 1.91820 -0.00223 -0.00326 0.00000 -0.00326 1.91494 A5 1.84346 0.00116 0.00765 0.00000 0.00765 1.85111 A6 1.91056 0.00251 0.01484 0.00000 0.01484 1.92540 A7 1.94643 -0.00039 -0.00674 0.00000 -0.00674 1.93969 A8 1.90685 0.00001 0.00616 0.00000 0.00616 1.91302 A9 1.93418 -0.00011 -0.00272 0.00000 -0.00272 1.93146 A10 1.89627 0.00001 -0.00187 0.00000 -0.00187 1.89439 A11 1.90010 -0.00010 -0.00220 0.00000 -0.00220 1.89790 A12 1.87838 0.00063 0.00780 0.00000 0.00780 1.88619 A13 1.94234 -0.00024 -0.00334 0.00000 -0.00334 1.93900 A14 1.93531 0.00007 0.00297 0.00000 0.00297 1.93828 A15 1.91655 0.00033 0.00097 0.00000 0.00097 1.91752 A16 1.89264 0.00012 0.00122 0.00000 0.00122 1.89385 A17 1.88799 -0.00015 -0.00221 0.00000 -0.00221 1.88579 A18 1.88748 -0.00013 0.00036 0.00000 0.00036 1.88784 A19 1.92900 0.00019 0.00227 0.00000 0.00227 1.93127 A20 1.91018 0.00095 0.00554 0.00000 0.00554 1.91572 A21 1.92596 0.00125 0.01188 0.00000 0.01188 1.93784 A22 1.89269 -0.00069 -0.00649 0.00000 -0.00649 1.88620 A23 1.90421 -0.00071 -0.00582 0.00000 -0.00582 1.89840 A24 1.90126 -0.00106 -0.00803 0.00000 -0.00803 1.89323 A25 2.23031 -0.00365 -0.01846 0.00000 -0.01846 2.21185 A26 2.04105 0.00306 0.01575 0.00000 0.01575 2.05680 A27 2.00165 0.00070 0.00576 0.00000 0.00576 2.00741 A28 2.07744 -0.01010 -0.03531 0.00000 -0.03531 2.04213 A29 2.18007 0.00191 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0.00000 -0.02760 -0.06962 D58 0.01715 0.00008 -0.00255 0.00000 -0.00255 0.01460 D59 -3.11231 -0.00035 -0.01915 0.00000 -0.01915 -3.13147 D60 -3.09502 0.00023 0.01179 0.00000 0.01179 -3.08323 D61 0.04872 -0.00002 0.00892 0.00000 0.00892 0.05764 D62 -0.02119 -0.00000 0.00264 0.00000 0.00264 -0.01855 D63 3.12255 -0.00025 -0.00024 0.00000 -0.00024 3.12231 D64 -0.00089 -0.00014 -0.00091 0.00000 -0.00091 -0.00180 D65 3.13823 -0.00016 -0.00227 0.00000 -0.00227 3.13596 D66 3.12853 0.00033 0.01567 0.00000 0.01567 -3.13898 D67 -0.01553 0.00030 0.01431 0.00000 0.01431 -0.00122 D68 -0.01160 0.00009 0.00423 0.00000 0.00423 -0.00737 D69 3.12742 0.00021 0.01002 0.00000 0.01002 3.13744 D70 3.13246 0.00012 0.00561 0.00000 0.00561 3.13807 D71 -0.01171 0.00024 0.01141 0.00000 0.01141 -0.00030 D72 0.00756 -0.00000 -0.00409 0.00000 -0.00409 0.00347 D73 -3.12240 -0.00009 -0.01018 0.00000 -0.01018 -3.13258 D74 -3.13142 -0.00013 -0.00992 0.00000 -0.00992 -3.14134 D75 0.02180 -0.00021 -0.01601 0.00000 -0.01601 0.00580 D76 0.00898 -0.00003 0.00070 0.00000 0.00070 0.00968 D77 -3.13472 0.00021 0.00353 0.00000 0.00353 -3.13119 D78 3.13907 0.00005 0.00668 0.00000 0.00668 -3.13743 D79 -0.00463 0.00029 0.00951 0.00000 0.00951 0.00488 D80 1.94581 0.00083 -0.03762 0.00000 -0.03762 1.90820 D81 -2.10624 -0.00328 -0.10185 0.00000 -0.10185 -2.20809 D82 -0.14596 -0.00000 -0.06804 0.00000 -0.06804 -0.21400 D83 -1.16562 0.00204 -0.09393 0.00000 -0.09393 -1.25956 D84 1.06552 -0.00207 -0.15817 0.00000 -0.15817 0.90735 D85 3.02579 0.00121 -0.12436 0.00000 -0.12436 2.90144 D86 2.85951 0.00267 0.08032 0.00000 0.08032 2.93982 D87 -0.24395 0.00149 0.05098 0.00000 0.05098 -0.19297 D88 -0.31300 0.00151 0.13813 0.00000 0.13813 -0.17487 D89 2.86673 0.00033 0.10879 0.00000 0.10879 2.97552 D90 2.65833 -0.00044 0.06058 0.00000 0.06058 2.71892 D91 -0.55887 -0.00003 0.09342 0.00000 0.09342 -0.46545 D92 0.45004 0.00043 0.09470 0.00000 0.09471 0.54474 D93 -2.76716 0.00084 0.12754 0.00000 0.12754 -2.63963 D94 -1.54826 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-0.00080 0.00000 -0.00080 -0.00359 D113 -3.13643 -0.00018 -0.00971 0.00000 -0.00971 3.13704 D114 -3.13247 -0.00016 -0.00706 0.00000 -0.00706 -3.13953 D115 0.01707 -0.00028 -0.01597 0.00000 -0.01597 0.00110 D116 0.00348 -0.00001 -0.00139 0.00000 -0.00139 0.00209 D117 3.13443 0.00005 -0.00175 0.00000 -0.00175 3.13268 D118 3.13715 0.00011 0.00749 0.00000 0.00749 -3.13854 D119 -0.01508 0.00017 0.00713 0.00000 0.00713 -0.00796 D120 2.16690 -0.00047 -0.11533 0.00000 -0.11533 2.05157 D121 -1.08314 -0.00010 -0.11216 0.00000 -0.11216 -1.19530 D122 -1.01172 0.00067 -0.08681 0.00000 -0.08681 -1.09853 D123 2.02142 0.00104 -0.08363 0.00000 -0.08363 1.93779 D124 3.06619 -0.00020 -0.00522 0.00000 -0.00522 3.06096 D125 -0.08488 -0.00000 0.00078 0.00000 0.00078 -0.08409 D126 0.02872 -0.00016 -0.00584 0.00000 -0.00584 0.02288 D127 -3.12234 0.00004 0.00017 0.00000 0.00017 -3.12218 D128 -3.04133 -0.00033 -0.00171 0.00000 -0.00172 -3.04305 D129 0.08545 -0.00049 -0.00882 0.00000 -0.00882 0.07663 D130 -0.00976 0.00016 0.00233 0.00000 0.00233 -0.00743 D131 3.11702 0.00000 -0.00478 0.00000 -0.00478 3.11224 D132 -0.02780 0.00013 0.00775 0.00000 0.00775 -0.02005 D133 3.12721 0.00003 0.00054 0.00000 0.00054 3.12775 D134 3.12335 -0.00008 0.00167 0.00000 0.00167 3.12502 D135 -0.00483 -0.00018 -0.00554 0.00000 -0.00554 -0.01037 D136 0.00771 -0.00008 -0.00606 0.00000 -0.00606 0.00166 D137 -3.13384 0.00004 -0.00019 0.00000 -0.00019 -3.13403 D138 3.13578 0.00002 0.00124 0.00000 0.00124 3.13702 D139 -0.00577 0.00015 0.00711 0.00000 0.00711 0.00134 D140 0.01115 0.00009 0.00265 0.00000 0.00265 0.01380 D141 -3.13298 0.00014 0.00692 0.00000 0.00692 -3.12607 D142 -3.13048 -0.00003 -0.00322 0.00000 -0.00322 -3.13370 D143 0.00857 0.00002 0.00105 0.00000 0.00105 0.00961 D144 -0.01005 -0.00013 -0.00083 0.00000 -0.00083 -0.01088 D145 -3.13685 0.00001 0.00613 0.00000 0.00613 -3.13072 D146 3.13407 -0.00018 -0.00507 0.00000 -0.00507 3.12900 D147 0.00727 -0.00004 0.00189 0.00000 0.00189 0.00916 Item Value Threshold Converged? Maximum Force 0.013955 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.769554 0.001800 NO RMS Displacement 0.170098 0.001200 NO Predicted change in Energy=-1.124882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296279 2.716516 1.198369 2 6 0 -1.600002 3.952797 0.610132 3 1 0 -1.778171 4.031192 -0.461326 4 1 0 -1.983946 4.854077 1.092884 5 1 0 -0.522915 3.907860 0.784349 6 6 0 -1.985564 2.613701 2.696894 7 1 0 -2.463483 1.735639 3.138374 8 1 0 -0.909048 2.546916 2.870860 9 1 0 -2.359485 3.498096 3.214526 10 6 0 -3.816425 2.800594 0.988587 11 1 0 -4.314876 1.935282 1.431221 12 1 0 -4.206597 3.699649 1.470688 13 1 0 -4.063004 2.842759 -0.071679 14 7 0 -1.757996 1.476676 0.580886 15 6 0 -1.806057 1.140625 -0.716896 16 6 0 -1.231297 -0.249531 -1.107685 17 6 0 -2.205704 -1.406436 -0.868486 18 6 0 -3.503737 -1.205630 -0.402127 19 6 0 -4.386176 -2.275995 -0.270215 20 6 0 -3.983580 -3.563334 -0.605081 21 6 0 -2.691862 -3.772393 -1.082436 22 6 0 -1.815323 -2.702539 -1.217415 23 1 0 -0.817293 -2.881218 -1.599423 24 1 0 -2.367120 -4.769526 -1.355290 25 1 0 -4.668292 -4.396138 -0.498937 26 1 0 -5.389072 -2.097905 0.099285 27 1 0 -3.841353 -0.213710 -0.132230 28 7 0 0.149227 -0.546213 -0.638276 29 6 0 1.246570 -0.435826 -1.621149 30 6 0 2.201861 0.730228 -1.436718 31 6 0 3.491689 0.618810 -1.962195 32 6 0 4.390654 1.675998 -1.873168 33 6 0 4.013545 2.862597 -1.249236 34 6 0 2.733246 2.979322 -0.718015 35 6 0 1.833256 1.920369 -0.812436 36 1 0 0.844103 2.025873 -0.386106 37 1 0 2.430844 3.896640 -0.226688 38 1 0 4.713491 3.686073 -1.173631 39 1 0 5.387923 1.569962 -2.283579 40 1 0 3.797455 -0.305161 -2.441429 41 1 0 1.819024 -1.361309 -1.637729 42 1 0 0.777136 -0.356156 -2.601915 43 6 0 0.373893 -0.934446 0.646372 44 6 0 1.723865 -1.477430 1.027893 45 6 0 2.484751 -0.789869 1.974851 46 6 0 3.692200 -1.317525 2.417795 47 6 0 4.136372 -2.546339 1.936208 48 6 0 3.369587 -3.244916 1.008365 49 6 0 2.169539 -2.710539 0.549403 50 1 0 1.574963 -3.267101 -0.165387 51 1 0 3.703029 -4.207902 0.641071 52 1 0 5.073988 -2.960265 2.287064 53 1 0 4.283268 -0.771835 3.143257 54 1 0 2.132246 0.158594 2.361200 55 8 0 -0.503158 -0.863858 1.514410 56 1 0 -1.134490 -0.155148 -2.187708 57 8 0 -2.281841 1.841408 -1.612068 58 1 0 -1.411068 0.748273 1.201600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1864250 0.1351229 0.1016410 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2948.2198227704 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.72D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000012 0.000026 -0.000084 Ang= -0.01 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998545 0.010053 -0.016149 0.050464 Ang= 6.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46311123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3403 2028. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3205 1426. Error on total polarization charges = 0.02372 SCF Done: E(RB3LYP) = -1267.99648551 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043178 -0.000080997 0.000198626 2 6 -0.000001951 -0.000005596 -0.000062354 3 1 -0.000012803 0.000001336 0.000008442 4 1 -0.000002797 -0.000005532 -0.000000713 5 1 -0.000020948 0.000010133 0.000005335 6 6 -0.000015630 0.000012684 -0.000011506 7 1 0.000011235 0.000000700 0.000007058 8 1 -0.000000097 0.000002696 -0.000002805 9 1 0.000006282 -0.000003817 0.000004662 10 6 -0.000012343 0.000007534 0.000000975 11 1 0.000010080 -0.000011261 -0.000003186 12 1 0.000007948 -0.000005891 0.000003345 13 1 0.000026972 -0.000004479 -0.000004259 14 7 0.000028975 0.000096231 -0.000228364 15 6 -0.000015566 0.000134561 -0.000009981 16 6 0.000016882 -0.000121508 0.000131450 17 6 0.000057645 -0.000070636 0.000051985 18 6 -0.000071716 0.000036872 -0.000137234 19 6 0.000002011 0.000037160 0.000112267 20 6 0.000018385 -0.000091743 0.000010809 21 6 -0.000013855 0.000031887 -0.000088033 22 6 0.000003456 0.000069978 0.000058042 23 1 -0.000010134 -0.000020306 -0.000034428 24 1 -0.000002984 0.000003013 0.000021550 25 1 0.000000800 0.000017665 0.000003856 26 1 -0.000002959 -0.000006666 -0.000004055 27 1 -0.000000358 0.000003040 0.000019052 28 7 -0.000128120 0.000081480 -0.000071367 29 6 -0.000041781 0.000099558 0.000020487 30 6 0.000110160 -0.000107110 0.000089808 31 6 0.000012193 0.000071589 0.000002895 32 6 -0.000018903 0.000013524 -0.000001555 33 6 0.000024679 -0.000015066 -0.000005449 34 6 -0.000026459 0.000013770 -0.000033095 35 6 -0.000025870 0.000017029 0.000003321 36 1 0.000043619 0.000011553 -0.000017751 37 1 0.000012634 -0.000004232 0.000005855 38 1 -0.000003672 -0.000001112 -0.000008766 39 1 0.000000809 0.000002512 -0.000003869 40 1 0.000007482 0.000022221 0.000010544 41 1 -0.000030105 -0.000039267 -0.000072172 42 1 0.000004183 -0.000026970 -0.000016708 43 6 0.000095788 -0.000286931 0.000083775 44 6 0.000018675 0.000097908 -0.000061762 45 6 0.000042043 0.000009306 0.000002118 46 6 0.000000687 -0.000070998 -0.000004973 47 6 -0.000052577 0.000039358 0.000034719 48 6 0.000027049 0.000070365 -0.000031913 49 6 -0.000020286 -0.000079535 -0.000063637 50 1 -0.000010014 0.000008408 0.000046268 51 1 -0.000003942 0.000003762 0.000007823 52 1 0.000004293 0.000002274 0.000000669 53 1 -0.000000675 0.000002328 -0.000004463 54 1 -0.000001035 -0.000020484 -0.000000432 55 8 -0.000056733 0.000188868 -0.000031141 56 1 0.000027345 -0.000027307 0.000044978 57 8 -0.000028060 -0.000052775 -0.000017469 58 1 -0.000033114 -0.000061083 0.000042725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286931 RMS 0.000055696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211100 RMS 0.000041766 Search for a local minimum. Step number 37 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 27 35 36 30 ITU= 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00062 0.00000 0.00045 0.00108 0.00295 Eigenvalues --- 0.00351 0.00393 0.00583 0.00707 0.00787 Eigenvalues --- 0.01318 0.01612 0.01666 0.01757 0.01902 Eigenvalues --- 0.02061 0.02191 0.02239 0.02261 0.02267 Eigenvalues --- 0.02273 0.02280 0.02284 0.02291 0.02293 Eigenvalues --- 0.02294 0.02298 0.02299 0.02300 0.02303 Eigenvalues --- 0.02305 0.02307 0.02307 0.02309 0.02313 Eigenvalues --- 0.02317 0.02330 0.02346 0.02370 0.02490 Eigenvalues --- 0.03331 0.04321 0.04604 0.04850 0.05149 Eigenvalues --- 0.05491 0.05522 0.05531 0.05546 0.05684 Eigenvalues --- 0.05689 0.05703 0.06191 0.06411 0.06574 Eigenvalues --- 0.06920 0.07484 0.10708 0.13687 0.14573 Eigenvalues --- 0.15306 0.15552 0.15752 0.15887 0.15914 Eigenvalues --- 0.15955 0.15979 0.15996 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16007 0.16010 Eigenvalues --- 0.16015 0.16018 0.16036 0.16067 0.16142 Eigenvalues --- 0.16202 0.19105 0.19280 0.21131 0.21878 Eigenvalues --- 0.21987 0.22002 0.22003 0.22030 0.22257 Eigenvalues --- 0.22409 0.22644 0.23398 0.23488 0.23534 Eigenvalues --- 0.24067 0.24947 0.25291 0.25945 0.26990 Eigenvalues --- 0.27927 0.29274 0.29417 0.29710 0.30098 Eigenvalues --- 0.30445 0.32851 0.33625 0.33928 0.34349 Eigenvalues --- 0.34783 0.34899 0.35031 0.35056 0.35073 Eigenvalues --- 0.35150 0.35181 0.35207 0.35241 0.35326 Eigenvalues --- 0.35655 0.35855 0.35918 0.35944 0.35959 Eigenvalues --- 0.35970 0.35976 0.35987 0.36005 0.36009 Eigenvalues --- 0.36012 0.36019 0.36024 0.36044 0.36211 Eigenvalues --- 0.36864 0.37282 0.38374 0.40212 0.43077 Eigenvalues --- 0.43489 0.43570 0.43581 0.43715 0.44072 Eigenvalues --- 0.44719 0.46102 0.46886 0.47593 0.47887 Eigenvalues --- 0.48001 0.48108 0.48192 0.48382 0.48457 Eigenvalues --- 0.48585 0.48642 0.49701 0.52253 0.57725 Eigenvalues --- 0.59897 0.91642 0.93898 RFO step: Lambda=-6.52868549D-04 EMin=-6.17490212D-04 I= 1 Eig= -6.17D-04 Dot1= 9.07D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.07D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.43D-06. Quartic linear search produced a step of -0.94271. Iteration 1 RMS(Cart)= 0.11977124 RMS(Int)= 0.00341043 Iteration 2 RMS(Cart)= 0.00842146 RMS(Int)= 0.00010684 Iteration 3 RMS(Cart)= 0.00002596 RMS(Int)= 0.00010622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90257 -0.00006 0.00000 -0.00113 -0.00112 2.90145 R2 2.89855 0.00000 -0.00000 -0.00040 -0.00040 2.89815 R3 2.90423 0.00000 -0.00001 0.00113 0.00112 2.90535 R4 2.80816 -0.00005 0.00001 -0.00091 -0.00090 2.80725 R5 2.05790 -0.00001 -0.00000 -0.00008 -0.00008 2.05783 R6 2.06384 -0.00000 0.00000 -0.00024 -0.00023 2.06361 R7 2.06360 0.00000 0.00000 0.00033 0.00033 2.06393 R8 2.06517 -0.00001 -0.00000 -0.00023 -0.00023 2.06495 R9 2.06457 -0.00000 -0.00000 0.00009 0.00009 2.06466 R10 2.06137 -0.00001 0.00000 -0.00010 -0.00009 2.06128 R11 2.06417 0.00000 0.00000 -0.00025 -0.00025 2.06392 R12 2.06401 -0.00001 0.00000 0.00000 0.00000 2.06401 R13 2.05863 0.00002 -0.00000 -0.00031 -0.00031 2.05831 R14 2.53497 -0.00003 0.00001 -0.00160 -0.00159 2.53337 R15 1.92364 0.00005 0.00001 0.00101 0.00102 1.92466 R16 2.93705 0.00001 -0.00001 0.00289 0.00288 2.93993 R17 2.32889 -0.00006 -0.00000 0.00108 0.00108 2.32997 R18 2.89388 -0.00002 -0.00004 0.00114 0.00109 2.89498 R19 2.81196 -0.00013 -0.00001 0.00727 0.00726 2.81921 R20 2.05688 0.00004 0.00001 0.00047 0.00048 2.05736 R21 2.63392 0.00006 0.00001 0.00156 0.00157 2.63548 R22 2.64159 -0.00003 -0.00001 0.00027 0.00026 2.64185 R23 2.63329 -0.00009 -0.00000 -0.00063 -0.00063 2.63266 R24 2.04469 0.00001 -0.00000 -0.00084 -0.00084 2.04386 R25 2.62628 0.00004 0.00000 0.00008 0.00009 2.62637 R26 2.04758 -0.00000 -0.00000 -0.00012 -0.00012 2.04747 R27 2.63216 -0.00006 -0.00000 -0.00082 -0.00083 2.63133 R28 2.04725 -0.00001 0.00000 0.00006 0.00006 2.04731 R29 2.62606 0.00003 -0.00000 0.00061 0.00060 2.62666 R30 2.04770 -0.00001 0.00000 -0.00009 -0.00009 2.04761 R31 2.04747 -0.00001 0.00000 0.00075 0.00076 2.04823 R32 2.79167 -0.00002 -0.00002 0.00142 0.00140 2.79307 R33 2.57136 -0.00004 0.00000 -0.00249 -0.00248 2.56888 R34 2.86982 0.00001 0.00001 0.00392 0.00393 2.87375 R35 2.05668 0.00005 -0.00000 0.00050 0.00050 2.05718 R36 2.06025 -0.00000 0.00000 -0.00039 -0.00039 2.05986 R37 2.64034 -0.00007 0.00001 -0.00133 -0.00131 2.63904 R38 2.63346 0.00001 -0.00001 0.00213 0.00213 2.63559 R39 2.62781 -0.00000 -0.00001 0.00077 0.00077 2.62858 R40 2.05005 -0.00002 0.00000 -0.00009 -0.00009 2.04997 R41 2.63176 -0.00001 0.00001 -0.00056 -0.00056 2.63120 R42 2.04774 -0.00000 0.00000 -0.00003 -0.00003 2.04771 R43 2.62868 -0.00000 -0.00001 0.00021 0.00020 2.62888 R44 2.04733 -0.00001 0.00000 -0.00001 -0.00001 2.04732 R45 2.63227 -0.00004 0.00001 -0.00055 -0.00054 2.63173 R46 2.04782 -0.00001 0.00000 -0.00002 -0.00001 2.04781 R47 2.04520 0.00001 0.00000 -0.00198 -0.00198 2.04322 R48 2.84265 -0.00008 -0.00000 0.00234 0.00234 2.84499 R49 2.33570 0.00016 0.00001 -0.00163 -0.00163 2.33407 R50 2.63779 -0.00001 -0.00001 -0.00295 -0.00296 2.63483 R51 2.63760 0.00002 0.00000 -0.00049 -0.00048 2.63711 R52 2.62703 0.00002 0.00000 0.00196 0.00196 2.62899 R53 2.04676 -0.00002 0.00000 0.00051 0.00051 2.04727 R54 2.63154 -0.00007 -0.00000 -0.00080 -0.00080 2.63074 R55 2.04705 -0.00000 -0.00000 -0.00006 -0.00006 2.04699 R56 2.62996 0.00002 0.00000 0.00096 0.00096 2.63092 R57 2.04716 -0.00000 0.00000 -0.00007 -0.00007 2.04709 R58 2.62959 -0.00005 0.00000 -0.00019 -0.00019 2.62939 R59 2.04705 -0.00001 -0.00000 0.00008 0.00008 2.04712 R60 2.04772 -0.00004 0.00000 0.00125 0.00125 2.04898 A1 1.91376 -0.00003 0.00002 -0.00323 -0.00322 1.91054 A2 1.93058 0.00001 0.00001 0.00173 0.00174 1.93233 A3 1.92645 0.00004 -0.00006 0.00349 0.00343 1.92988 A4 1.91494 0.00002 -0.00001 0.00306 0.00305 1.91799 A5 1.85111 0.00001 0.00001 -0.00294 -0.00293 1.84818 A6 1.92540 -0.00004 0.00002 -0.00230 -0.00228 1.92313 A7 1.93969 0.00002 -0.00001 0.00098 0.00097 1.94066 A8 1.91302 -0.00001 0.00001 -0.00180 -0.00179 1.91123 A9 1.93146 -0.00000 -0.00000 -0.00056 -0.00056 1.93090 A10 1.89439 -0.00000 -0.00000 0.00048 0.00048 1.89488 A11 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A12 1.88619 -0.00001 0.00001 0.00093 0.00094 1.88712 A13 1.93900 -0.00001 -0.00001 -0.00014 -0.00014 1.93886 A14 1.93828 0.00001 0.00000 -0.00090 -0.00090 1.93738 A15 1.91752 -0.00000 0.00000 0.00045 0.00045 1.91797 A16 1.89385 0.00000 0.00000 0.00000 0.00001 1.89386 A17 1.88579 0.00001 -0.00000 0.00021 0.00021 1.88600 A18 1.88784 -0.00000 0.00000 0.00041 0.00041 1.88825 A19 1.93127 -0.00001 0.00000 -0.00058 -0.00058 1.93069 A20 1.91572 0.00000 0.00001 0.00315 0.00316 1.91888 A21 1.93784 -0.00000 0.00002 -0.00269 -0.00267 1.93517 A22 1.88620 0.00001 -0.00001 0.00041 0.00040 1.88660 A23 1.89840 -0.00000 -0.00001 -0.00022 -0.00023 1.89817 A24 1.89323 0.00000 -0.00001 -0.00002 -0.00003 1.89321 A25 2.21185 -0.00001 -0.00003 0.00525 0.00498 2.21683 A26 2.05680 0.00002 0.00002 -0.00184 -0.00207 2.05473 A27 2.00741 -0.00000 0.00001 0.00114 0.00090 2.00832 A28 2.04213 -0.00009 -0.00005 0.00275 0.00268 2.04480 A29 2.18231 0.00007 0.00000 0.00033 0.00032 2.18262 A30 2.05866 0.00002 0.00005 -0.00323 -0.00321 2.05546 A31 1.98356 -0.00007 0.00001 -0.00618 -0.00619 1.97737 A32 2.02874 -0.00004 -0.00011 0.00603 0.00585 2.03459 A33 1.77708 0.00005 0.00003 -0.00309 -0.00305 1.77402 A34 1.97189 0.00008 0.00007 -0.01081 -0.01074 1.96115 A35 1.85156 0.00002 0.00003 0.01377 0.01383 1.86539 A36 1.82119 -0.00002 -0.00002 0.00386 0.00387 1.82507 A37 2.13648 -0.00005 -0.00002 0.00273 0.00271 2.13919 A38 2.07577 0.00006 0.00002 -0.00279 -0.00277 2.07300 A39 2.06824 -0.00001 -0.00001 -0.00026 -0.00026 2.06798 A40 2.10686 -0.00000 0.00000 0.00051 0.00049 2.10736 A41 2.10148 -0.00002 0.00002 -0.00262 -0.00263 2.09885 A42 2.07483 0.00002 -0.00003 0.00205 0.00199 2.07682 A43 2.10047 0.00001 0.00000 -0.00067 -0.00066 2.09981 A44 2.08537 0.00000 -0.00001 0.00178 0.00177 2.08714 A45 2.09733 -0.00001 0.00001 -0.00112 -0.00111 2.09622 A46 2.08318 -0.00000 -0.00000 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2.14571 -0.00021 0.00003 -0.00705 -0.00709 2.13862 A66 2.07231 0.00001 -0.00000 -0.00172 -0.00176 2.07056 A67 2.10840 -0.00002 0.00000 0.00005 0.00007 2.10848 A68 2.08777 0.00001 -0.00001 0.00092 0.00090 2.08867 A69 2.08700 0.00001 0.00000 -0.00097 -0.00097 2.08603 A70 2.09600 0.00001 -0.00000 0.00105 0.00105 2.09705 A71 2.09014 -0.00000 0.00000 -0.00063 -0.00063 2.08951 A72 2.09701 -0.00000 0.00000 -0.00040 -0.00040 2.09661 A73 2.08497 0.00000 -0.00000 -0.00010 -0.00011 2.08485 A74 2.09895 0.00000 -0.00000 0.00051 0.00050 2.09946 A75 2.09925 -0.00001 0.00000 -0.00037 -0.00038 2.09887 A76 2.10017 -0.00002 0.00000 -0.00140 -0.00139 2.09878 A77 2.09557 0.00001 -0.00000 0.00083 0.00083 2.09640 A78 2.08744 0.00002 -0.00000 0.00056 0.00056 2.08800 A79 2.10450 0.00002 -0.00000 0.00213 0.00215 2.10664 A80 2.09609 -0.00003 0.00001 -0.00193 -0.00194 2.09415 A81 2.08255 0.00002 -0.00001 -0.00015 -0.00017 2.08238 A82 2.08359 0.00013 0.00002 -0.00184 -0.00183 2.08176 A83 2.12891 -0.00016 -0.00000 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A102 2.08693 0.00001 -0.00001 0.00701 0.00700 2.09393 D1 3.10926 0.00000 0.00001 0.02703 0.02704 3.13630 D2 -1.07997 0.00000 0.00000 0.02709 0.02709 -1.05288 D3 0.99865 -0.00001 0.00002 0.02675 0.02678 1.02543 D4 -1.05969 0.00001 0.00002 0.02984 0.02986 -1.02983 D5 1.03426 0.00001 0.00002 0.02990 0.02991 1.06417 D6 3.11289 -0.00000 0.00004 0.02956 0.02959 -3.14070 D7 1.07616 -0.00001 0.00002 0.03049 0.03051 1.10667 D8 -3.11307 -0.00001 0.00001 0.03054 0.03056 -3.08251 D9 -1.03444 -0.00003 0.00003 0.03021 0.03024 -1.00420 D10 -3.13321 -0.00001 0.00004 0.02596 0.02599 -3.10721 D11 -1.02357 -0.00001 0.00005 0.02526 0.02530 -0.99828 D12 1.06425 -0.00001 0.00005 0.02548 0.02553 1.08978 D13 1.02634 -0.00001 0.00002 0.02393 0.02394 1.05028 D14 3.13597 -0.00002 0.00002 0.02323 0.02325 -3.12397 D15 -1.05939 -0.00001 0.00003 0.02345 0.02348 -1.03591 D16 -1.05313 0.00003 -0.00001 0.02671 0.02671 -1.02642 D17 1.05651 0.00002 -0.00001 0.02601 0.02601 1.08252 D18 -3.13885 0.00003 -0.00000 0.02624 0.02624 -3.11261 D19 -3.11403 0.00001 -0.00003 -0.00162 -0.00166 -3.11569 D20 -1.03380 0.00002 -0.00004 0.00052 0.00048 -1.03332 D21 1.05929 0.00002 -0.00004 0.00084 0.00080 1.06009 D22 -1.00050 -0.00001 -0.00001 -0.00254 -0.00254 -1.00304 D23 1.07973 -0.00000 -0.00001 -0.00040 -0.00040 1.07933 D24 -3.11036 0.00000 -0.00001 -0.00008 -0.00009 -3.11045 D25 1.03268 -0.00002 0.00002 -0.00565 -0.00563 1.02706 D26 3.11292 -0.00001 0.00001 -0.00351 -0.00349 3.10943 D27 -1.07717 -0.00001 0.00002 -0.00319 -0.00317 -1.08035 D28 -1.06977 -0.00001 0.00009 0.04610 0.04617 -1.02360 D29 2.20679 -0.00006 0.00005 0.00320 0.00326 2.21005 D30 -3.14149 -0.00001 0.00009 0.04980 0.04989 -3.09160 D31 0.13507 -0.00005 0.00005 0.00691 0.00698 0.14205 D32 1.06912 -0.00001 0.00008 0.04909 0.04915 1.11827 D33 -1.93750 -0.00005 0.00004 0.00620 0.00624 -1.93126 D34 -3.09056 -0.00007 -0.00007 -0.06182 -0.06191 3.13072 D35 0.03647 -0.00006 -0.00009 -0.07432 -0.07445 -0.03797 D36 -0.08064 -0.00003 -0.00003 -0.02018 -0.02018 -0.10082 D37 3.04639 -0.00001 -0.00005 -0.03269 -0.03272 3.01367 D38 1.42173 -0.00002 -0.00001 0.00031 0.00029 1.42202 D39 -0.91198 -0.00002 -0.00001 0.01737 0.01738 -0.89460 D40 -2.87840 -0.00001 0.00005 0.01206 0.01211 -2.86629 D41 -1.70637 -0.00003 0.00001 0.01187 0.01186 -1.69450 D42 2.24311 -0.00003 0.00001 0.02894 0.02895 2.27206 D43 0.27669 -0.00002 0.00006 0.02362 0.02369 0.30038 D44 0.04894 0.00000 0.00009 -0.03131 -0.03126 0.01769 D45 3.11046 0.00001 0.00008 -0.03601 -0.03598 3.07448 D46 2.40918 -0.00005 0.00001 -0.03999 -0.03993 2.36926 D47 -0.81248 -0.00004 -0.00000 -0.04470 -0.04465 -0.85713 D48 -1.88905 -0.00003 0.00004 -0.03267 -0.03263 -1.92167 D49 1.17247 -0.00002 0.00003 -0.03737 -0.03735 1.13512 D50 -1.78627 -0.00006 -0.00002 -0.06835 -0.06838 -1.85465 D51 1.38113 -0.00008 0.00007 0.01464 0.01470 1.39583 D52 2.15797 0.00001 0.00000 -0.05340 -0.05340 2.10457 D53 -0.95781 -0.00002 0.00009 0.02959 0.02968 -0.92813 D54 0.15469 -0.00003 -0.00005 -0.06684 -0.06688 0.08780 D55 -2.96109 -0.00006 0.00003 0.01615 0.01620 -2.94490 D56 3.07645 -0.00000 -0.00002 0.00024 0.00021 3.07666 D57 -0.06962 0.00001 -0.00004 -0.01429 -0.01432 -0.08394 D58 0.01460 -0.00001 -0.00000 0.00504 0.00503 0.01963 D59 -3.13147 -0.00001 -0.00003 -0.00949 -0.00950 -3.14097 D60 -3.08323 0.00000 0.00002 0.00233 0.00235 -3.08088 D61 0.05764 0.00001 0.00001 -0.00029 -0.00029 0.05735 D62 -0.01855 0.00001 0.00000 -0.00204 -0.00203 -0.02058 D63 3.12231 0.00001 -0.00000 -0.00467 -0.00467 3.11764 D64 -0.00180 0.00001 -0.00000 -0.00525 -0.00525 -0.00705 D65 3.13596 0.00000 -0.00000 -0.00611 -0.00612 3.12984 D66 -3.13898 0.00000 0.00002 0.00908 0.00911 -3.12987 D67 -0.00122 -0.00000 0.00002 0.00821 0.00825 0.00703 D68 -0.00737 0.00000 0.00001 0.00234 0.00235 -0.00503 D69 3.13744 0.00000 0.00002 0.00713 0.00714 -3.13860 D70 3.13807 0.00001 0.00001 0.00320 0.00321 3.14129 D71 -0.00030 0.00000 0.00002 0.00799 0.00801 0.00771 D72 0.00347 -0.00001 -0.00001 0.00064 0.00063 0.00410 D73 -3.13258 -0.00000 -0.00002 -0.00285 -0.00287 -3.13544 D74 -3.14134 -0.00000 -0.00001 -0.00415 -0.00417 3.13767 D75 0.00580 -0.00000 -0.00002 -0.00764 -0.00766 -0.00187 D76 0.00968 0.00000 0.00000 -0.00077 -0.00077 0.00891 D77 -3.13119 -0.00000 0.00001 0.00184 0.00185 -3.12935 D78 -3.13743 -0.00000 0.00001 0.00270 0.00271 -3.13472 D79 0.00488 -0.00001 0.00001 0.00531 0.00533 0.01021 D80 1.90820 -0.00016 -0.00006 -0.09468 -0.09477 1.81342 D81 -2.20809 -0.00005 -0.00015 -0.09841 -0.09860 -2.30668 D82 -0.21400 -0.00007 -0.00010 -0.09986 -0.10000 -0.31400 D83 -1.25956 -0.00014 -0.00014 -0.17875 -0.17886 -1.43841 D84 0.90735 -0.00003 -0.00024 -0.18248 -0.18268 0.72466 D85 2.90144 -0.00005 -0.00019 -0.18393 -0.18409 2.71735 D86 2.93982 -0.00007 0.00012 -0.01264 -0.01252 2.92731 D87 -0.19297 -0.00008 0.00008 -0.00971 -0.00963 -0.20260 D88 -0.17487 -0.00008 0.00021 0.07382 0.07402 -0.10085 D89 2.97552 -0.00010 0.00016 0.07675 0.07691 3.05243 D90 2.71892 0.00005 0.00009 0.05383 0.05391 2.77283 D91 -0.46545 0.00003 0.00014 0.07444 0.07459 -0.39087 D92 0.54474 0.00002 0.00014 0.06274 0.06288 0.60762 D93 -2.63963 0.00000 0.00019 0.08335 0.08356 -2.55607 D94 -1.46435 -0.00001 0.00013 0.05815 0.05826 -1.40608 D95 1.63447 -0.00003 0.00018 0.07876 0.07894 1.71341 D96 3.09388 -0.00000 0.00005 0.02295 0.02308 3.11696 D97 -0.05275 -0.00000 0.00004 0.02362 0.02373 -0.02902 D98 -0.00677 0.00002 -0.00000 0.00337 0.00337 -0.00340 D99 3.12979 0.00002 -0.00001 0.00404 0.00401 3.13380 D100 -3.09557 -0.00000 -0.00005 -0.02353 -0.02348 -3.11905 D101 0.05711 -0.00002 -0.00005 -0.02927 -0.02923 0.02788 D102 0.00306 -0.00002 0.00000 -0.00257 -0.00258 0.00048 D103 -3.12744 -0.00003 0.00000 -0.00831 -0.00833 -3.13577 D104 0.00534 -0.00001 -0.00000 -0.00150 -0.00149 0.00385 D105 3.13800 -0.00000 -0.00000 0.00099 0.00099 3.13898 D106 -3.13122 -0.00001 0.00000 -0.00217 -0.00214 -3.13336 D107 0.00143 -0.00000 0.00000 0.00032 0.00034 0.00177 D108 -0.00010 -0.00000 0.00000 -0.00120 -0.00121 -0.00131 D109 3.13584 0.00000 0.00001 0.00717 0.00718 -3.14017 D110 -3.13272 -0.00001 0.00000 -0.00370 -0.00369 -3.13641 D111 0.00322 -0.00000 0.00001 0.00467 0.00469 0.00791 D112 -0.00359 0.00000 -0.00000 0.00200 0.00199 -0.00160 D113 3.13704 0.00001 -0.00001 0.00230 0.00230 3.13934 D114 -3.13953 -0.00000 -0.00001 -0.00638 -0.00639 3.13726 D115 0.00110 0.00001 -0.00002 -0.00607 -0.00609 -0.00498 D116 0.00209 0.00001 -0.00000 -0.00009 -0.00008 0.00202 D117 3.13268 0.00002 -0.00000 0.00559 0.00562 3.13830 D118 -3.13854 -0.00000 0.00001 -0.00039 -0.00038 -3.13893 D119 -0.00796 0.00001 0.00001 0.00529 0.00532 -0.00264 D120 2.05157 -0.00002 -0.00017 -0.18282 -0.18298 1.86859 D121 -1.19530 -0.00002 -0.00017 -0.17633 -0.17652 -1.37182 D122 -1.09853 -0.00001 -0.00013 -0.18563 -0.18574 -1.28427 D123 1.93779 -0.00001 -0.00013 -0.17914 -0.17928 1.75851 D124 3.06096 -0.00001 -0.00001 -0.00002 0.00005 3.06101 D125 -0.08409 -0.00000 0.00000 0.00046 0.00053 -0.08357 D126 0.02288 -0.00000 -0.00001 -0.00491 -0.00493 0.01795 D127 -3.12218 0.00000 0.00000 -0.00443 -0.00445 -3.12663 D128 -3.04305 0.00000 -0.00000 -0.00723 -0.00716 -3.05021 D129 0.07663 0.00002 -0.00001 -0.00449 -0.00447 0.07216 D130 -0.00743 0.00000 0.00000 0.00014 0.00014 -0.00728 D131 3.11224 0.00002 -0.00001 0.00287 0.00284 3.11509 D132 -0.02005 0.00000 0.00001 0.00665 0.00667 -0.01338 D133 3.12775 0.00000 0.00000 0.00114 0.00114 3.12889 D134 3.12502 -0.00000 0.00000 0.00615 0.00618 3.13120 D135 -0.01037 -0.00000 -0.00001 0.00064 0.00065 -0.00972 D136 0.00166 0.00000 -0.00001 -0.00356 -0.00358 -0.00192 D137 -3.13403 -0.00000 -0.00000 -0.00277 -0.00278 -3.13680 D138 3.13702 0.00000 0.00000 0.00197 0.00198 3.13899 D139 0.00134 -0.00000 0.00001 0.00276 0.00278 0.00411 D140 0.01380 -0.00000 0.00000 -0.00119 -0.00119 0.01261 D141 -3.12607 -0.00001 0.00001 -0.00071 -0.00069 -3.12676 D142 -3.13370 0.00000 -0.00000 -0.00197 -0.00199 -3.13569 D143 0.00961 -0.00000 0.00000 -0.00149 -0.00149 0.00813 D144 -0.01088 0.00000 -0.00000 0.00288 0.00289 -0.00800 D145 -3.13072 -0.00001 0.00001 0.00032 0.00035 -3.13037 D146 3.12900 0.00001 -0.00001 0.00240 0.00239 3.13139 D147 0.00916 -0.00001 0.00000 -0.00016 -0.00015 0.00901 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.634497 0.001800 NO RMS Displacement 0.120736 0.001200 NO Predicted change in Energy=-1.919809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293261 2.679022 1.301400 2 6 0 -1.573705 3.917922 0.749352 3 1 0 -1.775972 4.050111 -0.312457 4 1 0 -1.917585 4.806940 1.282164 5 1 0 -0.494415 3.832005 0.892949 6 6 0 -1.975892 2.526431 2.794058 7 1 0 -2.447672 1.631400 3.206834 8 1 0 -0.898187 2.458521 2.960334 9 1 0 -2.351399 3.390631 3.343564 10 6 0 -3.812728 2.797435 1.099075 11 1 0 -4.325182 1.927569 1.515709 12 1 0 -4.188023 3.688114 1.607804 13 1 0 -4.058511 2.875111 0.040804 14 7 0 -1.783824 1.445461 0.649007 15 6 0 -1.794098 1.162269 -0.661304 16 6 0 -1.183535 -0.200352 -1.098139 17 6 0 -2.148082 -1.378458 -0.929018 18 6 0 -3.448525 -1.221214 -0.450337 19 6 0 -4.319103 -2.306822 -0.383975 20 6 0 -3.904343 -3.565199 -0.803555 21 6 0 -2.612540 -3.729769 -1.296558 22 6 0 -1.745888 -2.645092 -1.362949 23 1 0 -0.748157 -2.791059 -1.760458 24 1 0 -2.278272 -4.704236 -1.632345 25 1 0 -4.582425 -4.408716 -0.754441 26 1 0 -5.321854 -2.165591 0.001328 27 1 0 -3.789925 -0.253761 -0.107910 28 7 0 0.185607 -0.510662 -0.593347 29 6 0 1.304620 -0.424855 -1.555128 30 6 0 2.199048 0.800119 -1.445430 31 6 0 3.486489 0.744014 -1.983584 32 6 0 4.328866 1.849729 -1.932271 33 6 0 3.896547 3.031223 -1.335728 34 6 0 2.616731 3.095669 -0.794252 35 6 0 1.774572 1.987920 -0.850349 36 1 0 0.784016 2.053831 -0.421982 37 1 0 2.270013 4.009146 -0.325582 38 1 0 4.550316 3.894200 -1.295700 39 1 0 5.325329 1.785929 -2.353204 40 1 0 3.836572 -0.173755 -2.443938 41 1 0 1.918284 -1.320164 -1.471971 42 1 0 0.861599 -0.454192 -2.550639 43 6 0 0.365114 -0.979286 0.670027 44 6 0 1.704292 -1.544288 1.062348 45 6 0 2.542786 -0.821539 1.910057 46 6 0 3.737522 -1.381404 2.351188 47 6 0 4.092291 -2.669841 1.961208 48 6 0 3.247104 -3.399353 1.129491 49 6 0 2.057486 -2.837902 0.676037 50 1 0 1.396387 -3.412409 0.036869 51 1 0 3.511346 -4.407477 0.833887 52 1 0 5.020636 -3.106768 2.308706 53 1 0 4.390031 -0.810021 3.000124 54 1 0 2.265308 0.177738 2.223329 55 8 0 -0.540360 -0.969365 1.510017 56 1 0 -1.053166 -0.049685 -2.168462 57 8 0 -2.273012 1.884668 -1.538220 58 1 0 -1.455201 0.692287 1.250714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1800462 0.1366372 0.1020301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2943.4085536251 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.81D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999916 -0.012634 0.000746 -0.002780 Ang= -1.48 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999916 -0.012622 0.000717 -0.002696 Ang= -1.48 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46973547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2302 1996. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2798 2013. Error on total polarization charges = 0.02380 SCF Done: E(RB3LYP) = -1267.99605059 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295429 0.000440214 -0.001035914 2 6 0.000483983 -0.000236667 -0.000208679 3 1 0.000076528 -0.000007441 0.000144370 4 1 0.000100509 0.000023883 0.000013551 5 1 -0.000129083 0.000285585 -0.000064617 6 6 -0.000205947 0.000185036 -0.000152066 7 1 -0.000097546 0.000128363 -0.000112805 8 1 -0.000016757 -0.000021368 -0.000134380 9 1 -0.000016392 -0.000024108 0.000046003 10 6 -0.000171190 -0.000149413 0.000272835 11 1 -0.000018796 -0.000018298 -0.000074105 12 1 -0.000071017 -0.000070172 0.000132161 13 1 0.000197562 -0.000018147 -0.000103916 14 7 -0.001111155 -0.002156872 0.000776997 15 6 0.001529713 0.000485241 -0.001368554 16 6 -0.002792264 0.000203803 -0.000149001 17 6 0.002636085 0.000611114 -0.000399410 18 6 -0.000935168 -0.000871506 0.000440943 19 6 0.000070692 -0.000103517 0.000134747 20 6 0.000377701 0.000169357 -0.000210260 21 6 -0.000340990 -0.000316069 0.000099030 22 6 0.000162773 0.000087401 -0.000280378 23 1 -0.000078475 0.000290821 -0.000099615 24 1 0.000194994 0.000022127 0.000018913 25 1 -0.000227607 -0.000133519 0.000011954 26 1 0.000073184 0.000140906 0.000118758 27 1 0.000369778 0.000456479 -0.000101681 28 7 0.002099893 -0.000238461 0.000229415 29 6 0.000100137 0.000290322 0.000157758 30 6 -0.001995919 0.002049968 -0.000835031 31 6 0.000324891 -0.000525047 -0.000220080 32 6 0.000336840 -0.000110040 -0.000232970 33 6 0.000228950 0.000520270 0.000066623 34 6 0.000259824 -0.000309964 0.000165454 35 6 0.000574643 -0.000804424 0.000013870 36 1 -0.000623830 0.000120229 -0.000203692 37 1 0.000094293 -0.000011693 0.000078654 38 1 -0.000280738 -0.000191006 -0.000026224 39 1 -0.000003780 -0.000026123 -0.000032089 40 1 -0.000089457 -0.000091622 -0.000108373 41 1 -0.000128043 0.000222584 0.000189224 42 1 0.000581508 -0.000195954 0.000215902 43 6 -0.001112011 0.000305633 0.000617819 44 6 0.000882914 0.000106361 -0.000123751 45 6 -0.000020963 0.000149047 0.000463920 46 6 0.000205380 -0.000125712 0.000106570 47 6 -0.000057586 0.000114068 -0.000215393 48 6 0.000157812 -0.000001658 -0.000161160 49 6 -0.000398763 -0.000199778 -0.000246038 50 1 -0.000156518 -0.000533321 0.000526236 51 1 0.000023558 -0.000034516 0.000065631 52 1 -0.000013037 0.000023734 0.000057843 53 1 -0.000128764 -0.000029952 -0.000076339 54 1 0.000100089 -0.000017572 -0.000102623 55 8 0.000164910 0.001561322 0.000228232 56 1 -0.000202229 -0.000596325 -0.000569332 57 8 -0.001041594 -0.000841006 0.001038081 58 1 0.000351902 0.000017403 0.001216979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792264 RMS 0.000586286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003039511 RMS 0.000524391 Search for a local minimum. Step number 38 out of a maximum of 319 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 31 30 37 38 ITU= 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- -0.03152 0.00000 0.00069 0.00127 0.00283 Eigenvalues --- 0.00354 0.00390 0.00409 0.00628 0.00832 Eigenvalues --- 0.01270 0.01432 0.01642 0.01691 0.01786 Eigenvalues --- 0.01969 0.02174 0.02189 0.02263 0.02271 Eigenvalues --- 0.02271 0.02282 0.02287 0.02289 0.02293 Eigenvalues --- 0.02295 0.02296 0.02299 0.02300 0.02300 Eigenvalues --- 0.02304 0.02305 0.02308 0.02308 0.02310 Eigenvalues --- 0.02318 0.02323 0.02337 0.02391 0.02452 Eigenvalues --- 0.03244 0.03684 0.04324 0.04675 0.04868 Eigenvalues --- 0.05373 0.05506 0.05527 0.05544 0.05605 Eigenvalues --- 0.05683 0.05696 0.05821 0.06205 0.06429 Eigenvalues --- 0.06569 0.07023 0.07931 0.10920 0.14138 Eigenvalues --- 0.15317 0.15480 0.15782 0.15889 0.15915 Eigenvalues --- 0.15948 0.15984 0.15997 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16009 Eigenvalues --- 0.16013 0.16018 0.16032 0.16078 0.16105 Eigenvalues --- 0.16205 0.17155 0.19538 0.21200 0.21965 Eigenvalues --- 0.21988 0.21998 0.22010 0.22038 0.22223 Eigenvalues --- 0.22498 0.22580 0.23365 0.23455 0.23528 Eigenvalues --- 0.24105 0.24893 0.25386 0.26036 0.27024 Eigenvalues --- 0.27856 0.29042 0.29304 0.29627 0.29868 Eigenvalues --- 0.30629 0.32687 0.33620 0.33920 0.34369 Eigenvalues --- 0.34763 0.34881 0.35024 0.35056 0.35071 Eigenvalues --- 0.35127 0.35179 0.35205 0.35219 0.35294 Eigenvalues --- 0.35650 0.35846 0.35916 0.35943 0.35959 Eigenvalues --- 0.35970 0.35976 0.35986 0.36004 0.36009 Eigenvalues --- 0.36012 0.36018 0.36024 0.36039 0.36177 Eigenvalues --- 0.36852 0.37023 0.38283 0.40177 0.42600 Eigenvalues --- 0.43401 0.43518 0.43577 0.43685 0.43865 Eigenvalues --- 0.44680 0.45159 0.46548 0.47045 0.47799 Eigenvalues --- 0.47930 0.48019 0.48190 0.48382 0.48462 Eigenvalues --- 0.48583 0.48603 0.48782 0.51617 0.57472 Eigenvalues --- 0.59661 0.91659 0.93897 Eigenvalue 2 is 4.44D-07 Eigenvector: D95 D93 D94 D91 D92 1 -0.38092 -0.37148 -0.36801 -0.36790 -0.35857 D90 D44 D48 D85 D45 1 -0.35499 -0.11673 -0.10297 0.10244 -0.09861 Use linear search instead of GDIIS. RFO step: Lambda=-3.15228119D-02 EMin=-3.15211042D-02 I= 1 Eig= -3.15D-02 Dot1= -1.39D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.39D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.43D-05. Quartic linear search produced a step of -0.93942. Maximum step size ( 0.360) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.23888549 RMS(Int)= 0.00688713 Iteration 2 RMS(Cart)= 0.01935622 RMS(Int)= 0.00108359 Iteration 3 RMS(Cart)= 0.00009952 RMS(Int)= 0.00108269 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00108269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90145 0.00004 0.00105 0.00106 0.00211 2.90356 R2 2.89815 0.00033 0.00038 0.02021 0.02059 2.91874 R3 2.90535 -0.00034 -0.00105 -0.01982 -0.02087 2.88448 R4 2.80725 0.00015 0.00085 0.01709 0.01794 2.82520 R5 2.05783 0.00009 0.00007 0.01728 0.01735 2.07518 R6 2.06361 -0.00002 0.00022 0.00737 0.00759 2.07120 R7 2.06393 -0.00021 -0.00031 0.00143 0.00112 2.06505 R8 2.06495 0.00010 0.00021 0.00259 0.00280 2.06775 R9 2.06466 -0.00006 -0.00008 0.00502 0.00493 2.06959 R10 2.06128 -0.00000 0.00009 0.00462 0.00470 2.06598 R11 2.06392 0.00008 0.00023 0.00535 0.00558 2.06950 R12 2.06401 0.00000 -0.00000 0.01091 0.01091 2.07492 R13 2.05831 0.00019 0.00030 -0.01112 -0.01082 2.04749 R14 2.53337 0.00048 0.00150 0.00769 0.00919 2.54256 R15 1.92466 -0.00070 -0.00096 0.02860 0.02764 1.95230 R16 2.93993 -0.00162 -0.00271 -0.03630 -0.03901 2.90092 R17 2.32997 -0.00104 -0.00101 0.00592 0.00491 2.33488 R18 2.89498 0.00030 -0.00103 -0.06243 -0.06345 2.83152 R19 2.81921 -0.00181 -0.00682 -0.01443 -0.02125 2.79796 R20 2.05736 -0.00032 -0.00045 -0.01445 -0.01490 2.04246 R21 2.63548 -0.00051 -0.00147 0.02683 0.02533 2.66081 R22 2.64185 -0.00003 -0.00024 -0.01936 -0.01961 2.62224 R23 2.63266 -0.00003 0.00059 -0.00315 -0.00258 2.63008 R24 2.04386 0.00027 0.00079 -0.00223 -0.00144 2.04241 R25 2.62637 0.00013 -0.00008 0.02076 0.02068 2.64705 R26 2.04747 0.00003 0.00011 0.00223 0.00234 2.04981 R27 2.63133 0.00004 0.00078 -0.00135 -0.00055 2.63078 R28 2.04731 -0.00002 -0.00006 0.00428 0.00422 2.05152 R29 2.62666 -0.00010 -0.00057 0.01179 0.01125 2.63791 R30 2.04761 0.00003 0.00009 0.00481 0.00489 2.05250 R31 2.04823 -0.00030 -0.00071 0.00993 0.00922 2.05744 R32 2.79307 -0.00134 -0.00131 -0.02716 -0.02847 2.76460 R33 2.56888 -0.00030 0.00233 0.01234 0.01467 2.58355 R34 2.87375 -0.00095 -0.00369 0.00258 -0.00111 2.87264 R35 2.05718 -0.00023 -0.00047 -0.01479 -0.01526 2.04192 R36 2.05986 0.00050 0.00036 -0.01283 -0.01247 2.04739 R37 2.63904 0.00013 0.00123 0.03325 0.03448 2.67352 R38 2.63559 -0.00074 -0.00200 -0.01490 -0.01690 2.61869 R39 2.62858 -0.00038 -0.00072 -0.00600 -0.00671 2.62187 R40 2.04997 0.00008 0.00008 0.01227 0.01235 2.06232 R41 2.63120 0.00008 0.00053 0.02026 0.02079 2.65199 R42 2.04771 -0.00000 0.00003 0.00329 0.00332 2.05103 R43 2.62888 -0.00009 -0.00019 -0.00176 -0.00195 2.62693 R44 2.04732 -0.00001 0.00001 0.00468 0.00469 2.05201 R45 2.63173 0.00027 0.00051 0.02191 0.02241 2.65415 R46 2.04781 -0.00002 0.00001 0.00566 0.00567 2.05348 R47 2.04322 0.00036 0.00186 0.02163 0.02349 2.06671 R48 2.84499 0.00032 -0.00220 -0.00504 -0.00724 2.83775 R49 2.33407 0.00071 0.00153 0.02449 0.02602 2.36009 R50 2.63483 0.00023 0.00278 -0.02508 -0.02230 2.61253 R51 2.63711 0.00056 0.00045 0.02051 0.02104 2.65815 R52 2.62899 0.00003 -0.00184 0.01315 0.01123 2.64022 R53 2.04727 -0.00008 -0.00048 0.00714 0.00667 2.05394 R54 2.63074 -0.00014 0.00075 0.00391 0.00459 2.63533 R55 2.04699 0.00004 0.00006 0.00121 0.00127 2.04825 R56 2.63092 -0.00012 -0.00091 0.01606 0.01516 2.64608 R57 2.04709 0.00000 0.00006 0.00538 0.00544 2.05253 R58 2.62939 -0.00013 0.00018 0.00528 0.00554 2.63493 R59 2.04712 0.00001 -0.00007 -0.00024 -0.00031 2.04681 R60 2.04898 -0.00048 -0.00118 0.00790 0.00672 2.05569 A1 1.91054 0.00032 0.00302 0.06272 0.06631 1.97685 A2 1.93233 -0.00004 -0.00164 0.00145 0.00072 1.93304 A3 1.92988 -0.00031 -0.00322 -0.08190 -0.08527 1.84461 A4 1.91799 -0.00032 -0.00287 -0.04818 -0.05150 1.86649 A5 1.84818 0.00030 0.00275 0.02273 0.02711 1.87530 A6 1.92313 0.00006 0.00214 0.04395 0.04583 1.96895 A7 1.94066 0.00019 -0.00091 -0.01948 -0.02028 1.92038 A8 1.91123 0.00001 0.00168 0.01595 0.01736 1.92859 A9 1.93090 0.00002 0.00053 0.02283 0.02313 1.95403 A10 1.89488 -0.00011 -0.00045 -0.01516 -0.01555 1.87933 A11 1.89790 -0.00004 0.00000 -0.01019 -0.01004 1.88785 A12 1.88712 -0.00009 -0.00088 0.00588 0.00444 1.89156 A13 1.93886 0.00006 0.00013 -0.00875 -0.00861 1.93025 A14 1.93738 0.00008 0.00084 0.01833 0.01916 1.95654 A15 1.91797 -0.00001 -0.00043 0.00201 0.00154 1.91951 A16 1.89386 -0.00005 -0.00001 -0.00364 -0.00362 1.89024 A17 1.88600 -0.00007 -0.00020 -0.00318 -0.00339 1.88260 A18 1.88825 -0.00002 -0.00038 -0.00531 -0.00576 1.88249 A19 1.93069 0.00001 0.00054 -0.00128 -0.00080 1.92989 A20 1.91888 -0.00025 -0.00297 -0.00575 -0.00881 1.91007 A21 1.93517 0.00011 0.00251 0.03865 0.04106 1.97623 A22 1.88660 0.00009 -0.00037 -0.00749 -0.00791 1.87869 A23 1.89817 -0.00006 0.00021 -0.02243 -0.02229 1.87588 A24 1.89321 0.00009 0.00003 -0.00304 -0.00312 1.89008 A25 2.21683 -0.00083 -0.00468 -0.10467 -0.10922 2.10761 A26 2.05473 0.00042 0.00194 0.07887 0.08095 2.13569 A27 2.00832 0.00039 -0.00085 0.03096 0.03022 2.03853 A28 2.04480 -0.00192 -0.00251 -0.08359 -0.08626 1.95855 A29 2.18262 0.00067 -0.00030 -0.00334 -0.00378 2.17884 A30 2.05546 0.00126 0.00301 0.08745 0.09031 2.14576 A31 1.97737 0.00020 0.00582 -0.04511 -0.03887 1.93850 A32 2.03459 -0.00304 -0.00550 -0.05129 -0.05661 1.97798 A33 1.77402 0.00146 0.00287 0.02285 0.02438 1.79841 A34 1.96115 0.00282 0.01009 0.11180 0.12244 2.08359 A35 1.86539 -0.00153 -0.01299 -0.02804 -0.04093 1.82446 A36 1.82507 -0.00006 -0.00364 -0.01850 -0.02163 1.80343 A37 2.13919 -0.00014 -0.00254 -0.00953 -0.01208 2.12711 A38 2.07300 0.00022 0.00260 0.02195 0.02455 2.09755 A39 2.06798 -0.00008 0.00025 -0.01165 -0.01148 2.05650 A40 2.10736 -0.00001 -0.00046 -0.00312 -0.00369 2.10367 A41 2.09885 0.00026 0.00247 0.03395 0.03642 2.13528 A42 2.07682 -0.00025 -0.00187 -0.03072 -0.03258 2.04424 A43 2.09981 0.00017 0.00062 0.00542 0.00598 2.10579 A44 2.08714 -0.00025 -0.00166 -0.01487 -0.01653 2.07062 A45 2.09622 0.00008 0.00105 0.00949 0.01055 2.10676 A46 2.08376 -0.00018 -0.00055 -0.00140 -0.00193 2.08183 A47 2.09959 0.00016 0.00096 0.02440 0.02536 2.12494 A48 2.09981 0.00002 -0.00039 -0.02303 -0.02342 2.07639 A49 2.09800 -0.00017 -0.00047 -0.01322 -0.01366 2.08435 A50 2.09695 0.00010 0.00014 -0.00178 -0.00167 2.09528 A51 2.08823 0.00007 0.00032 0.01502 0.01532 2.10355 A52 2.10927 0.00027 0.00066 0.02431 0.02496 2.13423 A53 2.09518 -0.00024 -0.00273 -0.04533 -0.04808 2.04710 A54 2.07873 -0.00003 0.00208 0.02104 0.02310 2.10183 A55 2.05168 0.00045 0.00191 0.09306 0.09465 2.14633 A56 2.10291 -0.00104 0.00059 0.00858 0.00882 2.11173 A57 2.12327 0.00066 0.00222 -0.10003 -0.09824 2.02503 A58 2.03210 0.00025 -0.00135 -0.17855 -0.17741 1.85469 A59 1.90639 0.00003 0.00794 0.13380 0.13473 2.04112 A60 1.85983 0.00018 -0.00087 0.05129 0.04957 1.90939 A61 1.90225 -0.00042 -0.00150 -0.04890 -0.04535 1.85691 A62 1.90351 -0.00006 -0.00260 0.07507 0.07492 1.97843 A63 1.85119 0.00002 -0.00178 -0.01804 -0.02418 1.82701 A64 2.07380 -0.00256 -0.00884 -0.07889 -0.08768 1.98613 A65 2.13862 0.00220 0.00666 0.07779 0.08447 2.22309 A66 2.07056 0.00035 0.00165 0.00122 0.00289 2.07345 A67 2.10848 0.00003 -0.00007 0.00471 0.00459 2.11307 A68 2.08867 -0.00009 -0.00085 0.00265 0.00177 2.09044 A69 2.08603 0.00006 0.00091 -0.00729 -0.00641 2.07962 A70 2.09705 -0.00016 -0.00099 -0.00535 -0.00636 2.09069 A71 2.08951 0.00004 0.00059 0.00011 0.00069 2.09020 A72 2.09661 0.00012 0.00038 0.00520 0.00557 2.10217 A73 2.08485 -0.00005 0.00010 -0.00336 -0.00327 2.08159 A74 2.09946 -0.00005 -0.00047 0.00215 0.00170 2.10115 A75 2.09887 0.00010 0.00036 0.00120 0.00158 2.10045 A76 2.09878 0.00022 0.00130 0.01096 0.01222 2.11101 A77 2.09640 -0.00019 -0.00078 -0.00043 -0.00120 2.09520 A78 2.08800 -0.00003 -0.00052 -0.01053 -0.01105 2.07695 A79 2.10664 -0.00040 -0.00202 -0.00818 -0.01023 2.09641 A80 2.09415 0.00031 0.00182 0.00612 0.00796 2.10211 A81 2.08238 0.00008 0.00016 0.00207 0.00225 2.08463 A82 2.08176 0.00009 0.00172 0.02895 0.03029 2.11205 A83 2.13231 -0.00135 -0.00319 -0.01706 -0.02064 2.11167 A84 2.06906 0.00128 0.00150 -0.01140 -0.01028 2.05877 A85 2.09305 -0.00112 -0.01659 -0.02211 -0.03879 2.05426 A86 2.09542 0.00151 0.01924 0.00967 0.02887 2.12429 A87 2.09050 -0.00039 -0.00317 0.01274 0.00971 2.10021 A88 2.09512 0.00012 0.00220 -0.01126 -0.00910 2.08602 A89 2.09429 -0.00018 -0.00431 0.01142 0.00708 2.10137 A90 2.09377 0.00006 0.00211 -0.00012 0.00196 2.09574 A91 2.09727 0.00005 -0.00076 0.00511 0.00425 2.10151 A92 2.08862 0.00003 0.00121 -0.00074 0.00050 2.08913 A93 2.09730 -0.00008 -0.00046 -0.00437 -0.00479 2.09250 A94 2.09163 0.00006 0.00017 0.00879 0.00895 2.10059 A95 2.09651 -0.00009 -0.00065 -0.01919 -0.01985 2.07666 A96 2.09503 0.00003 0.00049 0.01034 0.01082 2.10584 A97 2.09704 0.00001 -0.00000 -0.02011 -0.01997 2.07707 A98 2.09736 -0.00004 0.00013 0.01033 0.01038 2.10774 A99 2.08878 0.00003 -0.00012 0.00977 0.00957 2.09835 A100 2.09465 0.00015 0.00147 0.00462 0.00582 2.10047 A101 2.09444 0.00043 0.00506 0.02512 0.02951 2.12395 A102 2.09393 -0.00058 -0.00657 -0.03067 -0.03776 2.05617 D1 3.13630 0.00015 -0.02540 0.00932 -0.01683 3.11947 D2 -1.05288 0.00014 -0.02545 -0.01148 -0.03782 -1.09071 D3 1.02543 0.00006 -0.02515 0.01982 -0.00588 1.01955 D4 -1.02983 -0.00007 -0.02805 -0.00863 -0.03700 -1.06684 D5 1.06417 -0.00007 -0.02810 -0.02943 -0.05800 1.00617 D6 -3.14070 -0.00016 -0.02780 0.00187 -0.02605 3.11643 D7 1.10667 -0.00022 -0.02866 -0.00805 -0.03570 1.07097 D8 -3.08251 -0.00023 -0.02871 -0.02885 -0.05669 -3.13921 D9 -1.00420 -0.00032 -0.02841 0.00245 -0.02475 -1.02895 D10 -3.10721 -0.00010 -0.02442 0.01953 -0.00565 -3.11286 D11 -0.99828 -0.00007 -0.02376 0.02142 -0.00315 -1.00142 D12 1.08978 -0.00005 -0.02398 0.02774 0.00300 1.09278 D13 1.05028 -0.00006 -0.02249 0.00813 -0.01434 1.03594 D14 -3.12397 -0.00002 -0.02184 0.01002 -0.01183 -3.13580 D15 -1.03591 -0.00001 -0.02205 0.01634 -0.00569 -1.04160 D16 -1.02642 -0.00013 -0.02509 -0.03166 -0.05598 -1.08240 D17 1.08252 -0.00010 -0.02443 -0.02977 -0.05347 1.02904 D18 -3.11261 -0.00008 -0.02465 -0.02345 -0.04733 3.12324 D19 -3.11569 -0.00014 0.00156 -0.04339 -0.04212 3.12537 D20 -1.03332 -0.00017 -0.00045 -0.05713 -0.05789 -1.09121 D21 1.06009 -0.00015 -0.00075 -0.03997 -0.04100 1.01909 D22 -1.00304 0.00002 0.00239 0.00427 0.00681 -0.99624 D23 1.07933 -0.00001 0.00038 -0.00947 -0.00896 1.07037 D24 -3.11045 0.00001 0.00008 0.00769 0.00793 -3.10252 D25 1.02706 0.00023 0.00529 0.02926 0.03470 1.06175 D26 3.10943 0.00020 0.00328 0.01552 0.01893 3.12836 D27 -1.08035 0.00022 0.00298 0.03268 0.03582 -1.04453 D28 -1.02360 0.00003 -0.04337 0.07645 0.03328 -0.99032 D29 2.21005 0.00026 -0.00306 0.00223 -0.00095 2.20910 D30 -3.09160 -0.00036 -0.04687 0.03172 -0.01440 -3.10600 D31 0.14205 -0.00013 -0.00655 -0.04250 -0.04863 0.09341 D32 1.11827 -0.00018 -0.04618 0.05273 0.00609 1.12436 D33 -1.93126 0.00005 -0.00586 -0.02149 -0.02814 -1.95940 D34 3.13072 0.00107 0.05815 0.00575 0.06469 -3.08778 D35 -0.03797 0.00136 0.06994 0.03061 0.10028 0.06231 D36 -0.10082 0.00084 0.01896 0.08070 0.09992 -0.00090 D37 3.01367 0.00114 0.03074 0.10556 0.13552 -3.13400 D38 1.42202 0.00102 -0.00027 0.06705 0.06735 1.48937 D39 -0.89460 -0.00033 -0.01632 -0.00187 -0.01798 -0.91259 D40 -2.86629 0.00015 -0.01138 0.02828 0.01719 -2.84910 D41 -1.69450 0.00075 -0.01114 0.04526 0.03397 -1.66053 D42 2.27206 -0.00060 -0.02720 -0.02366 -0.05136 2.22070 D43 0.30038 -0.00012 -0.02225 0.00649 -0.01619 0.28419 D44 0.01769 0.00071 0.02936 -0.02050 0.00920 0.02689 D45 3.07448 0.00081 0.03380 -0.01013 0.02400 3.09849 D46 2.36926 -0.00073 0.03751 -0.02856 0.00934 2.37859 D47 -0.85713 -0.00063 0.04195 -0.01819 0.02414 -0.83299 D48 -1.92167 -0.00025 0.03065 -0.00940 0.02054 -1.90114 D49 1.13512 -0.00015 0.03509 0.00097 0.03534 1.17046 D50 -1.85465 -0.00053 0.06424 -0.07099 -0.00485 -1.85951 D51 1.39583 -0.00121 -0.01381 -0.08110 -0.09795 1.29789 D52 2.10457 -0.00072 0.05016 -0.06912 -0.01608 2.08850 D53 -0.92813 -0.00141 -0.02788 -0.07923 -0.10917 -1.03729 D54 0.08780 -0.00024 0.06283 -0.07935 -0.01389 0.07391 D55 -2.94490 -0.00093 -0.01522 -0.08946 -0.10698 -3.05188 D56 3.07666 0.00003 -0.00020 -0.00474 -0.00515 3.07151 D57 -0.08394 0.00031 0.01346 0.00172 0.01534 -0.06860 D58 0.01963 -0.00008 -0.00473 -0.01664 -0.02130 -0.00167 D59 -3.14097 0.00020 0.00893 -0.01018 -0.00080 3.14141 D60 -3.08088 -0.00011 -0.00221 0.01049 0.00842 -3.07246 D61 0.05735 -0.00007 0.00027 0.01958 0.01965 0.07700 D62 -0.02058 -0.00002 0.00191 0.02045 0.02251 0.00192 D63 3.11764 0.00003 0.00439 0.02954 0.03374 -3.13180 D64 -0.00705 0.00011 0.00493 0.00221 0.00718 0.00013 D65 3.12984 0.00014 0.00575 0.01161 0.01720 -3.13614 D66 -3.12987 -0.00017 -0.00856 -0.00486 -0.01300 3.14031 D67 0.00703 -0.00015 -0.00775 0.00454 -0.00298 0.00404 D68 -0.00503 -0.00005 -0.00220 0.00838 0.00625 0.00122 D69 -3.13860 -0.00013 -0.00671 0.01184 0.00506 -3.13354 D70 3.14129 -0.00007 -0.00302 -0.00100 -0.00391 3.13738 D71 0.00771 -0.00015 -0.00752 0.00246 -0.00510 0.00261 D72 0.00410 -0.00005 -0.00059 -0.00432 -0.00509 -0.00099 D73 -3.13544 0.00007 0.00269 -0.01365 -0.01112 3.13662 D74 3.13767 0.00003 0.00392 -0.00756 -0.00371 3.13397 D75 -0.00187 0.00015 0.00720 -0.01689 -0.00974 -0.01161 D76 0.00891 0.00008 0.00072 -0.01014 -0.00952 -0.00061 D77 -3.12935 0.00004 -0.00173 -0.01902 -0.02096 3.13287 D78 -3.13472 -0.00004 -0.00255 -0.00088 -0.00348 -3.13820 D79 0.01021 -0.00008 -0.00500 -0.00976 -0.01492 -0.00472 D80 1.81342 0.00012 0.08903 -0.03246 0.06013 1.87355 D81 -2.30668 -0.00024 0.09262 -0.12159 -0.03362 -2.34031 D82 -0.31400 -0.00010 0.09394 -0.05158 0.04563 -0.26837 D83 -1.43841 0.00070 0.16802 -0.01484 0.15530 -1.28311 D84 0.72466 0.00034 0.17161 -0.10397 0.06155 0.78621 D85 2.71735 0.00048 0.17293 -0.03395 0.14080 2.85815 D86 2.92731 0.00074 0.01176 -0.01550 -0.00668 2.92062 D87 -0.20260 -0.00014 0.00905 -0.06536 -0.05908 -0.26167 D88 -0.10085 0.00005 -0.06954 -0.03859 -0.10537 -0.20622 D89 3.05243 -0.00083 -0.07225 -0.08846 -0.15776 2.89467 D90 2.77283 0.00013 -0.05065 -0.00780 -0.05421 2.71862 D91 -0.39087 -0.00007 -0.07007 -0.00151 -0.06741 -0.45828 D92 0.60762 0.00025 -0.05907 -0.01302 -0.07597 0.53166 D93 -2.55607 0.00006 -0.07850 -0.00673 -0.08917 -2.64524 D94 -1.40608 0.00049 -0.05473 -0.00576 -0.06074 -1.46683 D95 1.71341 0.00029 -0.07416 0.00053 -0.07395 1.63946 D96 3.11696 -0.00028 -0.02168 -0.00574 -0.02695 3.09001 D97 -0.02902 -0.00023 -0.02229 0.01125 -0.01059 -0.03961 D98 -0.00340 -0.00012 -0.00316 -0.01282 -0.01616 -0.01956 D99 3.13380 -0.00006 -0.00377 0.00417 0.00020 3.13400 D100 -3.11905 0.00035 0.02206 0.01000 0.03246 -3.08660 D101 0.02788 0.00047 0.02746 0.00775 0.03553 0.06341 D102 0.00048 0.00012 0.00242 0.01531 0.01765 0.01813 D103 -3.13577 0.00023 0.00782 0.01305 0.02073 -3.11505 D104 0.00385 0.00006 0.00140 0.00632 0.00778 0.01163 D105 3.13898 -0.00000 -0.00093 -0.00164 -0.00257 3.13641 D106 -3.13336 -0.00000 0.00201 -0.01067 -0.00850 3.14132 D107 0.00177 -0.00006 -0.00032 -0.01863 -0.01885 -0.01708 D108 -0.00131 0.00001 0.00114 -0.00208 -0.00098 -0.00229 D109 -3.14017 -0.00018 -0.00674 0.00341 -0.00339 3.13963 D110 -3.13641 0.00008 0.00347 0.00593 0.00946 -3.12695 D111 0.00791 -0.00012 -0.00441 0.01142 0.00705 0.01497 D112 -0.00160 -0.00002 -0.00187 0.00457 0.00266 0.00106 D113 3.13934 -0.00007 -0.00216 -0.00230 -0.00446 3.13488 D114 3.13726 0.00017 0.00601 -0.00091 0.00507 -3.14085 D115 -0.00498 0.00012 0.00572 -0.00778 -0.00205 -0.00704 D116 0.00202 -0.00005 0.00007 -0.01138 -0.01127 -0.00925 D117 3.13830 -0.00016 -0.00528 -0.00913 -0.01429 3.12401 D118 -3.13893 0.00000 0.00036 -0.00454 -0.00422 3.14004 D119 -0.00264 -0.00011 -0.00500 -0.00229 -0.00725 -0.00988 D120 1.86859 -0.00044 0.17190 -0.08009 0.09177 1.96036 D121 -1.37182 -0.00044 0.16582 -0.07587 0.08982 -1.28200 D122 -1.28427 0.00039 0.17449 -0.03209 0.14254 -1.14172 D123 1.75851 0.00038 0.16841 -0.02787 0.14059 1.89910 D124 3.06101 -0.00001 -0.00004 0.00123 0.00090 3.06191 D125 -0.08357 0.00006 -0.00049 0.01616 0.01552 -0.06805 D126 0.01795 -0.00012 0.00463 -0.00282 0.00168 0.01963 D127 -3.12663 -0.00004 0.00418 0.01212 0.01631 -3.11032 D128 -3.05021 0.00012 0.00673 0.00888 0.01590 -3.03431 D129 0.07216 0.00024 0.00420 -0.04717 -0.04378 0.02838 D130 -0.00728 0.00007 -0.00014 0.01111 0.01119 0.00390 D131 3.11509 0.00019 -0.00267 -0.04493 -0.04849 3.06659 D132 -0.01338 0.00005 -0.00627 0.00043 -0.00579 -0.01917 D133 3.12889 0.00011 -0.00107 0.00444 0.00338 3.13227 D134 3.13120 -0.00002 -0.00581 -0.01452 -0.02038 3.11083 D135 -0.00972 0.00004 -0.00061 -0.01051 -0.01120 -0.02092 D136 -0.00192 0.00006 0.00336 -0.00638 -0.00298 -0.00490 D137 -3.13680 -0.00002 0.00261 0.00268 0.00508 -3.13172 D138 3.13899 -0.00001 -0.00186 -0.01040 -0.01217 3.12682 D139 0.00411 -0.00009 -0.00261 -0.00134 -0.00410 0.00001 D140 0.01261 -0.00011 0.00112 0.01465 0.01556 0.02817 D141 -3.12676 -0.00012 0.00065 0.02061 0.02093 -3.10583 D142 -3.13569 -0.00003 0.00187 0.00548 0.00723 -3.12845 D143 0.00813 -0.00003 0.00140 0.01145 0.01261 0.02073 D144 -0.00800 0.00005 -0.00271 -0.01713 -0.01969 -0.02769 D145 -3.13037 -0.00009 -0.00033 0.03828 0.03699 -3.09338 D146 3.13139 0.00005 -0.00224 -0.02306 -0.02503 3.10635 D147 0.00901 -0.00008 0.00014 0.03235 0.03165 0.04066 Item Value Threshold Converged? Maximum Force 0.003040 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 1.003461 0.001800 NO RMS Displacement 0.247983 0.001200 NO Predicted change in Energy=-6.099201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865170 2.691427 1.234865 2 6 0 -1.162635 3.771413 0.397666 3 1 0 -1.512005 3.727470 -0.642484 4 1 0 -1.395963 4.769726 0.785240 5 1 0 -0.076987 3.646764 0.397970 6 6 0 -1.404298 2.666282 2.708817 7 1 0 -1.909172 1.864652 3.256337 8 1 0 -0.323162 2.517122 2.800016 9 1 0 -1.654248 3.613282 3.194571 10 6 0 -3.375512 2.912024 1.244777 11 1 0 -3.874648 2.131390 1.828551 12 1 0 -3.600793 3.876822 1.718077 13 1 0 -3.814428 2.908444 0.254183 14 7 0 -1.474094 1.385721 0.620611 15 6 0 -1.714278 1.137711 -0.679804 16 6 0 -1.303522 -0.284862 -1.084901 17 6 0 -2.400095 -1.264627 -0.797286 18 6 0 -3.636029 -0.859991 -0.257549 19 6 0 -4.664741 -1.780232 -0.078790 20 6 0 -4.489857 -3.124422 -0.431909 21 6 0 -3.271199 -3.535376 -0.964897 22 6 0 -2.248538 -2.601170 -1.138162 23 1 0 -1.286272 -2.906310 -1.545981 24 1 0 -3.120394 -4.575554 -1.238720 25 1 0 -5.282481 -3.855668 -0.307022 26 1 0 -5.605886 -1.434073 0.334755 27 1 0 -3.833171 0.162149 0.033123 28 7 0 0.088685 -0.622232 -0.710504 29 6 0 1.174794 -0.717366 -1.685992 30 6 0 2.048578 0.507858 -1.471177 31 6 0 3.383996 0.340183 -1.907186 32 6 0 4.295919 1.383583 -1.838775 33 6 0 3.898094 2.624122 -1.316998 34 6 0 2.589512 2.788475 -0.877674 35 6 0 1.665857 1.732758 -0.948251 36 1 0 0.647159 1.884270 -0.580310 37 1 0 2.269581 3.741727 -0.465640 38 1 0 4.604288 3.446830 -1.257232 39 1 0 5.316486 1.230004 -2.174723 40 1 0 3.704388 -0.620031 -2.315039 41 1 0 1.827841 -1.574838 -1.609635 42 1 0 0.757773 -0.777864 -2.684122 43 6 0 0.424781 -0.883029 0.588782 44 6 0 1.751560 -1.494103 0.937010 45 6 0 2.658291 -0.711330 1.627216 46 6 0 3.865296 -1.270405 2.054509 47 6 0 4.147108 -2.613874 1.808625 48 6 0 3.220563 -3.419562 1.135522 49 6 0 2.029728 -2.849994 0.686407 50 1 0 1.304004 -3.503127 0.206710 51 1 0 3.418261 -4.471559 0.970056 52 1 0 5.088505 -3.026893 2.159220 53 1 0 4.582023 -0.657043 2.588274 54 1 0 2.431827 0.328795 1.846765 55 8 0 -0.344423 -0.580667 1.525087 56 1 0 -1.265074 -0.229756 -2.163635 57 8 0 -2.199435 1.949198 -1.475247 58 1 0 -1.057937 0.617656 1.172163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2004206 0.1370882 0.1048723 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2993.0946749459 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.20D-06 NBF= 978 NBsUse= 971 1.00D-06 EigRej= 9.87D-07 NBFU= 971 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999041 0.011297 -0.025396 0.033831 Ang= 5.02 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998693 0.023625 -0.027334 0.036158 Ang= 5.86 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44305947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3585 3488. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-14 for 3597 3585. Error on total polarization charges = 0.02372 SCF Done: E(RB3LYP) = -1267.96117747 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002025628 -0.011438637 0.006601407 2 6 -0.002116318 0.013364489 0.006940685 3 1 -0.009696700 0.000218432 0.001224301 4 1 -0.001529895 -0.001771146 0.000304756 5 1 -0.002716824 0.001691884 -0.001685239 6 6 0.003005931 -0.002607472 0.005824875 7 1 0.000868838 -0.000055836 0.000983470 8 1 0.001389933 0.000823253 -0.000769480 9 1 0.001063115 -0.000869672 -0.000200509 10 6 -0.001439321 0.003952364 -0.007204748 11 1 -0.000557368 0.000338479 0.001345545 12 1 0.001691431 -0.002987357 -0.000921064 13 1 0.004453860 -0.000130678 0.002100927 14 7 0.016888859 0.040431724 0.003031315 15 6 -0.020517675 0.002622587 0.005334391 16 6 0.019390300 0.006199958 0.020357503 17 6 -0.010760864 0.005646342 -0.020364442 18 6 0.001442278 -0.005327970 -0.002069982 19 6 0.002796033 -0.005042352 -0.003215935 20 6 -0.000260356 0.001814893 0.002325684 21 6 -0.001800661 0.002541891 0.003544805 22 6 0.001944253 -0.011388297 0.001557442 23 1 0.000844721 0.000044010 -0.004506245 24 1 -0.000277553 0.001320173 0.002032109 25 1 -0.001283928 0.002924675 0.001337495 26 1 0.000233696 -0.001534273 -0.000907010 27 1 0.000184436 -0.001644152 0.003112903 28 7 -0.025982449 -0.025171950 -0.030688873 29 6 -0.002485709 0.026557365 0.015837675 30 6 0.019499662 -0.029610597 0.021258756 31 6 0.000207658 0.006979826 0.001933147 32 6 -0.002717807 0.003632934 0.000684618 33 6 0.002252257 -0.003270807 -0.002314691 34 6 -0.000481566 -0.000078902 -0.004280938 35 6 -0.000187611 0.006567072 -0.000451174 36 1 0.001221279 -0.007415092 0.007939135 37 1 0.000749538 -0.001886723 -0.000072298 38 1 0.000281454 -0.000406496 -0.001752563 39 1 -0.000152872 0.001407489 -0.000087658 40 1 -0.001878780 0.004194114 0.000398431 41 1 -0.006339744 -0.002042506 -0.012825647 42 1 0.004801304 0.006254914 0.001821847 43 6 0.002487504 0.010838232 -0.008656098 44 6 0.008100363 -0.003159611 -0.009879535 45 6 -0.010088979 -0.005182823 0.006833211 46 6 0.001911086 0.000452712 -0.001811433 47 6 -0.000110584 -0.000200230 -0.000238862 48 6 -0.002998248 0.008264078 0.007062536 49 6 -0.003199480 -0.001034035 -0.003249873 50 1 0.001142938 0.004066208 0.003913840 51 1 0.000221408 0.000379396 0.000442340 52 1 0.001541096 0.000580364 -0.001647710 53 1 0.000423752 -0.000069379 -0.000336680 54 1 0.001199526 -0.002761200 -0.001019974 55 8 -0.006841907 -0.032909471 -0.006044126 56 1 0.007188108 -0.001371685 0.004090205 57 8 0.008853692 -0.011113848 -0.010729459 58 1 0.000168520 0.008373342 -0.002243112 ------------------------------------------------------------------- Cartesian Forces: Max 0.040431724 RMS 0.008526696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071320185 RMS 0.011959401 Search for a local minimum. Step number 39 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 27 35 36 38 39 30 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00019 0.00068 0.00240 0.00351 Eigenvalues --- 0.00357 0.00413 0.00624 0.00735 0.01253 Eigenvalues --- 0.01513 0.01609 0.01668 0.01775 0.01966 Eigenvalues --- 0.02118 0.02193 0.02255 0.02267 0.02271 Eigenvalues --- 0.02275 0.02282 0.02290 0.02291 0.02293 Eigenvalues --- 0.02296 0.02298 0.02300 0.02301 0.02304 Eigenvalues --- 0.02305 0.02307 0.02308 0.02311 0.02313 Eigenvalues --- 0.02320 0.02328 0.02387 0.02475 0.02605 Eigenvalues --- 0.03879 0.04349 0.04605 0.04950 0.05297 Eigenvalues --- 0.05390 0.05444 0.05455 0.05644 0.05681 Eigenvalues --- 0.05695 0.05831 0.06212 0.06450 0.06818 Eigenvalues --- 0.06928 0.08107 0.09148 0.12618 0.14374 Eigenvalues --- 0.15004 0.15665 0.15866 0.15918 0.15941 Eigenvalues --- 0.15958 0.15987 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16007 0.16010 Eigenvalues --- 0.16020 0.16025 0.16063 0.16102 0.16169 Eigenvalues --- 0.16287 0.19556 0.20457 0.21303 0.21964 Eigenvalues --- 0.21993 0.22006 0.22016 0.22166 0.22255 Eigenvalues --- 0.22449 0.22752 0.23421 0.23446 0.23555 Eigenvalues --- 0.24194 0.25034 0.25353 0.26444 0.26952 Eigenvalues --- 0.28335 0.29051 0.29347 0.29556 0.29767 Eigenvalues --- 0.30346 0.32600 0.33671 0.33701 0.34408 Eigenvalues --- 0.34596 0.34953 0.35030 0.35058 0.35077 Eigenvalues --- 0.35146 0.35181 0.35205 0.35249 0.35353 Eigenvalues --- 0.35654 0.35768 0.35918 0.35948 0.35960 Eigenvalues --- 0.35970 0.35978 0.35988 0.36004 0.36009 Eigenvalues --- 0.36012 0.36020 0.36022 0.36043 0.36355 Eigenvalues --- 0.36840 0.37396 0.38935 0.39523 0.43243 Eigenvalues --- 0.43488 0.43572 0.43690 0.43779 0.43921 Eigenvalues --- 0.44482 0.46292 0.47010 0.47770 0.47949 Eigenvalues --- 0.48004 0.48181 0.48201 0.48383 0.48401 Eigenvalues --- 0.48572 0.48597 0.51120 0.57233 0.59538 Eigenvalues --- 0.79247 0.91941 0.94191 RFO step: Lambda=-6.64351862D-02 EMin= 1.61536911D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.21899570 RMS(Int)= 0.00439399 Iteration 2 RMS(Cart)= 0.01117675 RMS(Int)= 0.00047800 Iteration 3 RMS(Cart)= 0.00007435 RMS(Int)= 0.00047773 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00047773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90356 0.00256 0.00000 -0.00005 -0.00005 2.90351 R2 2.91874 -0.00606 0.00000 -0.01589 -0.01589 2.90284 R3 2.88448 0.00476 0.00000 0.01511 0.01511 2.89959 R4 2.82520 0.00749 0.00000 -0.00925 -0.00925 2.81595 R5 2.07518 -0.00971 0.00000 -0.01516 -0.01516 2.06002 R6 2.07120 -0.00091 0.00000 -0.00542 -0.00542 2.06578 R7 2.06505 -0.00168 0.00000 -0.00153 -0.00153 2.06352 R8 2.06775 -0.00118 0.00000 -0.00239 -0.00239 2.06536 R9 2.06959 -0.00150 0.00000 -0.00397 -0.00397 2.06563 R10 2.06598 -0.00125 0.00000 -0.00369 -0.00369 2.06229 R11 2.06950 -0.00109 0.00000 -0.00423 -0.00423 2.06527 R12 2.07492 -0.00354 0.00000 -0.00869 -0.00869 2.06623 R13 2.04749 0.00416 0.00000 0.00849 0.00849 2.05598 R14 2.54256 -0.00201 0.00000 -0.00733 -0.00733 2.53523 R15 1.95230 -0.00580 0.00000 -0.02070 -0.02070 1.93160 R16 2.90092 0.04100 0.00000 0.03947 0.03947 2.94039 R17 2.33488 -0.00449 0.00000 -0.00381 -0.00381 2.33107 R18 2.83152 0.01705 0.00000 0.04777 0.04777 2.87929 R19 2.79796 0.02571 0.00000 0.01622 0.01622 2.81418 R20 2.04246 0.00814 0.00000 0.01263 0.01263 2.05510 R21 2.66081 -0.00719 0.00000 -0.01933 -0.01934 2.64147 R22 2.62224 0.00694 0.00000 0.01386 0.01386 2.63610 R23 2.63008 -0.00026 0.00000 0.00212 0.00211 2.63219 R24 2.04241 -0.00018 0.00000 0.00043 0.00043 2.04285 R25 2.64705 -0.00794 0.00000 -0.01685 -0.01685 2.63020 R26 2.04981 -0.00086 0.00000 -0.00192 -0.00192 2.04789 R27 2.63078 -0.00092 0.00000 0.00016 0.00017 2.63095 R28 2.05152 -0.00156 0.00000 -0.00347 -0.00347 2.04806 R29 2.63791 -0.00495 0.00000 -0.00959 -0.00958 2.62833 R30 2.05250 -0.00213 0.00000 -0.00402 -0.00402 2.04848 R31 2.05744 -0.00237 0.00000 -0.00718 -0.00718 2.05026 R32 2.76460 0.01863 0.00000 0.02304 0.02304 2.78764 R33 2.58355 0.01226 0.00000 -0.00675 -0.00675 2.57680 R34 2.87264 0.00984 0.00000 0.00236 0.00236 2.87500 R35 2.04192 0.00418 0.00000 0.01021 0.01021 2.05212 R36 2.04739 0.00515 0.00000 0.01096 0.01096 2.05835 R37 2.67352 -0.00618 0.00000 -0.02362 -0.02361 2.64991 R38 2.61869 -0.00012 0.00000 0.00960 0.00960 2.62829 R39 2.62187 -0.00111 0.00000 0.00317 0.00317 2.62504 R40 2.06232 -0.00452 0.00000 -0.00961 -0.00961 2.05271 R41 2.65199 -0.00728 0.00000 -0.01574 -0.01575 2.63624 R42 2.05103 -0.00112 0.00000 -0.00268 -0.00268 2.04835 R43 2.62693 -0.00387 0.00000 -0.00069 -0.00069 2.62623 R44 2.05201 -0.00181 0.00000 -0.00386 -0.00386 2.04815 R45 2.65415 -0.00644 0.00000 -0.01657 -0.01657 2.63757 R46 2.05348 -0.00198 0.00000 -0.00451 -0.00451 2.04897 R47 2.06671 -0.01089 0.00000 -0.01836 -0.01836 2.04835 R48 2.83775 -0.00034 0.00000 0.00520 0.00520 2.84295 R49 2.36009 -0.01500 0.00000 -0.02296 -0.02296 2.33713 R50 2.61253 0.00922 0.00000 0.01823 0.01822 2.63075 R51 2.65815 -0.00958 0.00000 -0.01688 -0.01687 2.64129 R52 2.64022 -0.00389 0.00000 -0.00963 -0.00965 2.63057 R53 2.05394 -0.00311 0.00000 -0.00559 -0.00559 2.04835 R54 2.63533 -0.00440 0.00000 -0.00440 -0.00442 2.63091 R55 2.04825 -0.00054 0.00000 -0.00114 -0.00114 2.04712 R56 2.64608 -0.00498 0.00000 -0.01233 -0.01232 2.63376 R57 2.05253 -0.00176 0.00000 -0.00432 -0.00432 2.04821 R58 2.63493 -0.00329 0.00000 -0.00478 -0.00476 2.63017 R59 2.04681 -0.00050 0.00000 -0.00008 -0.00008 2.04673 R60 2.05569 -0.00267 0.00000 -0.00531 -0.00531 2.05039 A1 1.97685 -0.01308 0.00000 -0.04430 -0.04405 1.93280 A2 1.93304 -0.00262 0.00000 -0.00360 -0.00316 1.92989 A3 1.84461 0.01879 0.00000 0.05716 0.05709 1.90169 A4 1.86649 0.01154 0.00000 0.03645 0.03621 1.90270 A5 1.87530 -0.00641 0.00000 -0.01850 -0.01777 1.85753 A6 1.96895 -0.00929 0.00000 -0.03077 -0.03081 1.93814 A7 1.92038 0.00256 0.00000 0.01076 0.01080 1.93118 A8 1.92859 -0.00071 0.00000 -0.00971 -0.00978 1.91880 A9 1.95403 -0.00298 0.00000 -0.01316 -0.01322 1.94081 A10 1.87933 0.00005 0.00000 0.00668 0.00671 1.88604 A11 1.88785 0.00133 0.00000 0.00569 0.00573 1.89358 A12 1.89156 -0.00013 0.00000 0.00065 0.00049 1.89206 A13 1.93025 -0.00031 0.00000 0.00408 0.00408 1.93433 A14 1.95654 -0.00123 0.00000 -0.01102 -0.01102 1.94552 A15 1.91951 -0.00044 0.00000 -0.00142 -0.00143 1.91808 A16 1.89024 0.00065 0.00000 0.00272 0.00273 1.89297 A17 1.88260 0.00064 0.00000 0.00172 0.00172 1.88433 A18 1.88249 0.00081 0.00000 0.00442 0.00440 1.88689 A19 1.92989 0.00034 0.00000 0.00029 0.00027 1.93016 A20 1.91007 0.00024 0.00000 0.00389 0.00386 1.91394 A21 1.97623 -0.00313 0.00000 -0.02310 -0.02313 1.95310 A22 1.87869 -0.00004 0.00000 0.00237 0.00236 1.88106 A23 1.87588 0.00199 0.00000 0.01381 0.01379 1.88967 A24 1.89008 0.00076 0.00000 0.00403 0.00400 1.89408 A25 2.10761 0.03173 0.00000 0.08153 0.08151 2.18912 A26 2.13569 -0.01977 0.00000 -0.05704 -0.05706 2.07862 A27 2.03853 -0.01218 0.00000 -0.02523 -0.02526 2.01328 A28 1.95855 0.07132 0.00000 0.08195 0.08190 2.04044 A29 2.17884 -0.01680 0.00000 -0.00233 -0.00239 2.17646 A30 2.14576 -0.05446 0.00000 -0.07948 -0.07953 2.06624 A31 1.93850 -0.00648 0.00000 0.03210 0.03307 1.97157 A32 1.97798 0.06600 0.00000 0.06853 0.06933 2.04731 A33 1.79841 -0.02505 0.00000 -0.03395 -0.03403 1.76438 A34 2.08359 -0.04416 0.00000 -0.09134 -0.09193 1.99165 A35 1.82446 0.01625 0.00000 0.02246 0.02194 1.84639 A36 1.80343 -0.01050 0.00000 0.00097 0.00099 1.80443 A37 2.12711 0.00428 0.00000 0.01058 0.01059 2.13770 A38 2.09755 -0.00497 0.00000 -0.01838 -0.01838 2.07917 A39 2.05650 0.00069 0.00000 0.00774 0.00773 2.06423 A40 2.10367 0.00055 0.00000 0.00208 0.00205 2.10572 A41 2.13528 -0.00387 0.00000 -0.02141 -0.02140 2.11388 A42 2.04424 0.00332 0.00000 0.01934 0.01935 2.06358 A43 2.10579 0.00019 0.00000 -0.00337 -0.00339 2.10240 A44 2.07062 0.00150 0.00000 0.00989 0.00990 2.08052 A45 2.10676 -0.00169 0.00000 -0.00651 -0.00650 2.10026 A46 2.08183 0.00061 0.00000 0.00128 0.00129 2.08312 A47 2.12494 -0.00345 0.00000 -0.01616 -0.01616 2.10878 A48 2.07639 0.00285 0.00000 0.01489 0.01488 2.09128 A49 2.08435 0.00204 0.00000 0.00903 0.00906 2.09340 A50 2.09528 0.00018 0.00000 0.00088 0.00087 2.09615 A51 2.10355 -0.00221 0.00000 -0.00991 -0.00992 2.09363 A52 2.13423 -0.00407 0.00000 -0.01676 -0.01674 2.11749 A53 2.04710 0.00605 0.00000 0.02835 0.02834 2.07544 A54 2.10183 -0.00198 0.00000 -0.01159 -0.01160 2.09023 A55 2.14633 -0.05643 0.00000 -0.07966 -0.07970 2.06663 A56 2.11173 0.05910 0.00000 0.01731 0.01724 2.12897 A57 2.02503 -0.00284 0.00000 0.06207 0.06198 2.08701 A58 1.85469 0.06156 0.00000 0.13406 0.13514 1.98984 A59 2.04112 -0.02743 0.00000 -0.08710 -0.08964 1.95147 A60 1.90939 -0.01630 0.00000 -0.03418 -0.03423 1.87517 A61 1.85691 -0.01051 0.00000 0.01411 0.01638 1.87329 A62 1.97843 -0.02195 0.00000 -0.05682 -0.05589 1.92254 A63 1.82701 0.01100 0.00000 0.02179 0.01955 1.84656 A64 1.98613 0.01159 0.00000 0.05502 0.05502 2.04115 A65 2.22309 -0.00705 0.00000 -0.05223 -0.05223 2.17086 A66 2.07345 -0.00455 0.00000 -0.00285 -0.00284 2.07061 A67 2.11307 0.00220 0.00000 -0.00191 -0.00191 2.11116 A68 2.09044 -0.00190 0.00000 -0.00209 -0.00210 2.08834 A69 2.07962 -0.00028 0.00000 0.00406 0.00405 2.08367 A70 2.09069 0.00007 0.00000 0.00339 0.00338 2.09407 A71 2.09020 0.00083 0.00000 0.00030 0.00030 2.09050 A72 2.10217 -0.00089 0.00000 -0.00365 -0.00365 2.09852 A73 2.08159 -0.00024 0.00000 0.00207 0.00206 2.08365 A74 2.10115 0.00007 0.00000 -0.00114 -0.00114 2.10001 A75 2.10045 0.00017 0.00000 -0.00093 -0.00092 2.09952 A76 2.11101 -0.00042 0.00000 -0.00703 -0.00704 2.10396 A77 2.09520 -0.00026 0.00000 0.00092 0.00093 2.09613 A78 2.07695 0.00068 0.00000 0.00613 0.00613 2.08308 A79 2.09641 0.00296 0.00000 0.00642 0.00642 2.10283 A80 2.10211 -0.00060 0.00000 -0.00381 -0.00381 2.09830 A81 2.08463 -0.00237 0.00000 -0.00261 -0.00261 2.08202 A82 2.11205 -0.01746 0.00000 -0.02628 -0.02641 2.08564 A83 2.11167 0.03851 0.00000 0.02913 0.02900 2.14067 A84 2.05877 -0.02066 0.00000 -0.00180 -0.00194 2.05683 A85 2.05426 0.00697 0.00000 0.01746 0.01745 2.07171 A86 2.12429 -0.00435 0.00000 -0.00918 -0.00918 2.11511 A87 2.10021 -0.00264 0.00000 -0.00834 -0.00833 2.09188 A88 2.08602 0.00153 0.00000 0.00764 0.00761 2.09363 A89 2.10137 -0.00098 0.00000 -0.00650 -0.00649 2.09488 A90 2.09574 -0.00055 0.00000 -0.00109 -0.00108 2.09466 A91 2.10151 -0.00149 0.00000 -0.00390 -0.00393 2.09758 A92 2.08913 0.00076 0.00000 0.00057 0.00059 2.08971 A93 2.09250 0.00073 0.00000 0.00334 0.00336 2.09586 A94 2.10059 -0.00131 0.00000 -0.00613 -0.00613 2.09445 A95 2.07666 0.00222 0.00000 0.01261 0.01261 2.08927 A96 2.10584 -0.00091 0.00000 -0.00646 -0.00646 2.09938 A97 2.07707 0.00511 0.00000 0.01495 0.01498 2.09205 A98 2.10774 -0.00250 0.00000 -0.00734 -0.00736 2.10038 A99 2.09835 -0.00261 0.00000 -0.00760 -0.00762 2.09074 A100 2.10047 -0.00119 0.00000 -0.00414 -0.00412 2.09635 A101 2.12395 -0.00389 0.00000 -0.01662 -0.01667 2.10728 A102 2.05617 0.00519 0.00000 0.02166 0.02162 2.07780 D1 3.11947 -0.00221 0.00000 -0.00875 -0.00908 3.11038 D2 -1.09071 -0.00098 0.00000 0.00022 -0.00016 -1.09087 D3 1.01955 -0.00366 0.00000 -0.01460 -0.01487 1.00468 D4 -1.06684 0.00177 0.00000 0.00512 0.00504 -1.06180 D5 1.00617 0.00300 0.00000 0.01409 0.01396 1.02013 D6 3.11643 0.00032 0.00000 -0.00073 -0.00075 3.11568 D7 1.07097 0.00080 0.00000 0.00160 0.00201 1.07298 D8 -3.13921 0.00202 0.00000 0.01057 0.01094 -3.12827 D9 -1.02895 -0.00065 0.00000 -0.00424 -0.00378 -1.03273 D10 -3.11286 -0.00482 0.00000 -0.01198 -0.01232 -3.12518 D11 -1.00142 -0.00505 0.00000 -0.01317 -0.01352 -1.01494 D12 1.09278 -0.00514 0.00000 -0.01576 -0.01610 1.07668 D13 1.03594 -0.00135 0.00000 -0.00500 -0.00496 1.03098 D14 -3.13580 -0.00158 0.00000 -0.00619 -0.00617 3.14122 D15 -1.04160 -0.00166 0.00000 -0.00878 -0.00874 -1.05034 D16 -1.08240 0.00677 0.00000 0.02137 0.02168 -1.06072 D17 1.02904 0.00654 0.00000 0.02018 0.02048 1.04952 D18 3.12324 0.00646 0.00000 0.01759 0.01790 3.14114 D19 3.12537 0.00880 0.00000 0.02685 0.02674 -3.13107 D20 -1.09121 0.00911 0.00000 0.03233 0.03222 -1.05899 D21 1.01909 0.00815 0.00000 0.02480 0.02470 1.04380 D22 -0.99624 -0.00138 0.00000 -0.00610 -0.00604 -1.00228 D23 1.07037 -0.00107 0.00000 -0.00062 -0.00057 1.06980 D24 -3.10252 -0.00203 0.00000 -0.00814 -0.00808 -3.11060 D25 1.06175 -0.00714 0.00000 -0.02299 -0.02294 1.03882 D26 3.12836 -0.00684 0.00000 -0.01750 -0.01746 3.11090 D27 -1.04453 -0.00779 0.00000 -0.02503 -0.02498 -1.06950 D28 -0.99032 -0.00982 0.00000 -0.03568 -0.03557 -1.02589 D29 2.20910 -0.00476 0.00000 -0.01921 -0.01921 2.18989 D30 -3.10600 -0.00130 0.00000 -0.00500 -0.00472 -3.11073 D31 0.09341 0.00376 0.00000 0.01147 0.01164 0.10505 D32 1.12436 -0.00603 0.00000 -0.02023 -0.02046 1.10390 D33 -1.95940 -0.00097 0.00000 -0.00377 -0.00410 -1.96350 D34 -3.08778 0.00371 0.00000 0.00134 0.00168 -3.08610 D35 0.06231 -0.00343 0.00000 -0.01792 -0.01811 0.04420 D36 -0.00090 -0.00143 0.00000 -0.01552 -0.01533 -0.01623 D37 -3.13400 -0.00857 0.00000 -0.03478 -0.03513 3.11406 D38 1.48937 -0.00982 0.00000 -0.03286 -0.03169 1.45767 D39 -0.91259 -0.00523 0.00000 -0.00071 -0.00152 -0.91411 D40 -2.84910 -0.00647 0.00000 -0.01147 -0.01125 -2.86035 D41 -1.66053 -0.00264 0.00000 -0.01362 -0.01283 -1.67336 D42 2.22070 0.00196 0.00000 0.01854 0.01734 2.23804 D43 0.28419 0.00071 0.00000 0.00778 0.00761 0.29180 D44 0.02689 -0.02360 0.00000 -0.01722 -0.01676 0.01013 D45 3.09849 -0.02349 0.00000 -0.01787 -0.01741 3.08107 D46 2.37859 0.02513 0.00000 0.02894 0.02864 2.40723 D47 -0.83299 0.02524 0.00000 0.02828 0.02798 -0.80501 D48 -1.90114 -0.00029 0.00000 -0.00305 -0.00320 -1.90434 D49 1.17046 -0.00018 0.00000 -0.00370 -0.00386 1.16660 D50 -1.85951 0.01528 0.00000 0.02720 0.02677 -1.83274 D51 1.29789 0.02872 0.00000 0.04884 0.04779 1.34568 D52 2.08850 -0.00280 0.00000 -0.00258 -0.00127 2.08722 D53 -1.03729 0.01064 0.00000 0.01906 0.01974 -1.01755 D54 0.07391 0.00780 0.00000 0.01673 0.01679 0.09070 D55 -3.05188 0.02124 0.00000 0.03837 0.03780 -3.01407 D56 3.07151 -0.00027 0.00000 0.00160 0.00160 3.07311 D57 -0.06860 -0.00011 0.00000 0.00029 0.00030 -0.06830 D58 -0.00167 -0.00015 0.00000 0.00325 0.00326 0.00159 D59 3.14141 0.00001 0.00000 0.00194 0.00196 -3.13982 D60 -3.07246 -0.00031 0.00000 -0.00350 -0.00349 -3.07595 D61 0.07700 -0.00036 0.00000 -0.00432 -0.00432 0.07268 D62 0.00192 -0.00006 0.00000 -0.00396 -0.00395 -0.00202 D63 -3.13180 -0.00011 0.00000 -0.00477 -0.00478 -3.13658 D64 0.00013 0.00025 0.00000 -0.00052 -0.00051 -0.00038 D65 -3.13614 -0.00005 0.00000 -0.00277 -0.00278 -3.13892 D66 3.14031 0.00009 0.00000 0.00069 0.00071 3.14103 D67 0.00404 -0.00021 0.00000 -0.00156 -0.00155 0.00249 D68 0.00122 -0.00015 0.00000 -0.00166 -0.00166 -0.00044 D69 -3.13354 -0.00030 0.00000 -0.00295 -0.00294 -3.13649 D70 3.13738 0.00017 0.00000 0.00068 0.00068 3.13806 D71 0.00261 0.00002 0.00000 -0.00061 -0.00060 0.00201 D72 -0.00099 -0.00005 0.00000 0.00102 0.00101 0.00002 D73 3.13662 0.00015 0.00000 0.00281 0.00280 3.13942 D74 3.13397 0.00008 0.00000 0.00216 0.00216 3.13612 D75 -0.01161 0.00027 0.00000 0.00394 0.00395 -0.00766 D76 -0.00061 0.00015 0.00000 0.00186 0.00185 0.00124 D77 3.13287 0.00024 0.00000 0.00287 0.00286 3.13574 D78 -3.13820 -0.00005 0.00000 0.00004 0.00004 -3.13816 D79 -0.00472 0.00004 0.00000 0.00105 0.00105 -0.00367 D80 1.87355 0.00204 0.00000 -0.01523 -0.01366 1.85989 D81 -2.34031 0.01733 0.00000 0.04864 0.04584 -2.29446 D82 -0.26837 0.00052 0.00000 -0.00841 -0.00735 -0.27572 D83 -1.28311 -0.01022 0.00000 -0.03617 -0.03450 -1.31761 D84 0.78621 0.00507 0.00000 0.02769 0.02501 0.81122 D85 2.85815 -0.01174 0.00000 -0.02936 -0.02818 2.82997 D86 2.92062 -0.00439 0.00000 -0.00462 -0.00529 2.91533 D87 -0.26167 0.00691 0.00000 0.02630 0.02590 -0.23577 D88 -0.20622 0.00868 0.00000 0.01679 0.01719 -0.18902 D89 2.89467 0.01998 0.00000 0.04771 0.04839 2.94306 D90 2.71862 -0.00374 0.00000 -0.01287 -0.01087 2.70775 D91 -0.45828 -0.00416 0.00000 -0.01446 -0.01249 -0.47077 D92 0.53166 -0.00018 0.00000 0.00642 0.00475 0.53641 D93 -2.64524 -0.00060 0.00000 0.00484 0.00314 -2.64210 D94 -1.46683 0.00436 0.00000 0.00108 0.00080 -1.46603 D95 1.63946 0.00394 0.00000 -0.00050 -0.00082 1.63864 D96 3.09001 0.00031 0.00000 0.00213 0.00207 3.09209 D97 -0.03961 -0.00033 0.00000 -0.00275 -0.00278 -0.04239 D98 -0.01956 0.00079 0.00000 0.00479 0.00477 -0.01479 D99 3.13400 0.00014 0.00000 -0.00009 -0.00008 3.13392 D100 -3.08660 -0.00059 0.00000 -0.00400 -0.00406 -3.09066 D101 0.06341 -0.00027 0.00000 -0.00392 -0.00398 0.05943 D102 0.01813 -0.00075 0.00000 -0.00470 -0.00470 0.01344 D103 -3.11505 -0.00043 0.00000 -0.00462 -0.00461 -3.11966 D104 0.01163 -0.00041 0.00000 -0.00253 -0.00254 0.00909 D105 3.13641 -0.00024 0.00000 -0.00018 -0.00018 3.13623 D106 3.14132 0.00023 0.00000 0.00228 0.00226 -3.13960 D107 -0.01708 0.00040 0.00000 0.00463 0.00462 -0.01246 D108 -0.00229 0.00009 0.00000 0.00043 0.00044 -0.00185 D109 3.13963 0.00002 0.00000 -0.00010 -0.00010 3.13953 D110 -3.12695 -0.00010 0.00000 -0.00197 -0.00197 -3.12892 D111 0.01497 -0.00017 0.00000 -0.00250 -0.00251 0.01246 D112 0.00106 -0.00007 0.00000 -0.00049 -0.00049 0.00058 D113 3.13488 0.00012 0.00000 0.00159 0.00158 3.13646 D114 -3.14085 0.00001 0.00000 0.00004 0.00005 -3.14081 D115 -0.00704 0.00019 0.00000 0.00212 0.00211 -0.00492 D116 -0.00925 0.00039 0.00000 0.00273 0.00271 -0.00654 D117 3.12401 0.00007 0.00000 0.00265 0.00262 3.12664 D118 3.14004 0.00021 0.00000 0.00069 0.00069 3.14072 D119 -0.00988 -0.00011 0.00000 0.00061 0.00060 -0.00929 D120 1.96036 0.00780 0.00000 0.02028 0.02015 1.98051 D121 -1.28200 0.00745 0.00000 0.01927 0.01912 -1.26288 D122 -1.14172 -0.00452 0.00000 -0.01046 -0.01030 -1.15203 D123 1.89910 -0.00486 0.00000 -0.01147 -0.01133 1.88777 D124 3.06191 -0.00030 0.00000 0.00032 0.00028 3.06219 D125 -0.06805 -0.00055 0.00000 -0.00392 -0.00393 -0.07198 D126 0.01963 0.00016 0.00000 0.00139 0.00138 0.02100 D127 -3.11032 -0.00010 0.00000 -0.00284 -0.00284 -3.11316 D128 -3.03431 -0.00063 0.00000 -0.00401 -0.00397 -3.03828 D129 0.02838 0.00127 0.00000 0.01084 0.01073 0.03911 D130 0.00390 -0.00045 0.00000 -0.00359 -0.00355 0.00035 D131 3.06659 0.00145 0.00000 0.01126 0.01115 3.07774 D132 -0.01917 0.00003 0.00000 -0.00024 -0.00024 -0.01940 D133 3.13227 -0.00010 0.00000 -0.00136 -0.00137 3.13091 D134 3.11083 0.00028 0.00000 0.00395 0.00394 3.11477 D135 -0.02092 0.00016 0.00000 0.00282 0.00281 -0.01811 D136 -0.00490 0.00010 0.00000 0.00126 0.00127 -0.00364 D137 -3.13172 -0.00012 0.00000 -0.00062 -0.00065 -3.13237 D138 3.12682 0.00022 0.00000 0.00238 0.00238 3.12921 D139 0.00001 0.00000 0.00000 0.00049 0.00047 0.00048 D140 0.02817 -0.00028 0.00000 -0.00316 -0.00319 0.02498 D141 -3.10583 -0.00049 0.00000 -0.00464 -0.00468 -3.11051 D142 -3.12845 -0.00003 0.00000 -0.00108 -0.00110 -3.12955 D143 0.02073 -0.00024 0.00000 -0.00256 -0.00259 0.01815 D144 -0.02769 0.00047 0.00000 0.00433 0.00435 -0.02334 D145 -3.09338 -0.00096 0.00000 -0.00830 -0.00842 -3.10180 D146 3.10635 0.00069 0.00000 0.00580 0.00583 3.11218 D147 0.04066 -0.00075 0.00000 -0.00683 -0.00694 0.03372 Item Value Threshold Converged? Maximum Force 0.071320 0.000450 NO RMS Force 0.011959 0.000300 NO Maximum Displacement 0.743143 0.001800 NO RMS Displacement 0.220386 0.001200 NO Predicted change in Energy=-2.701783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435136 2.636960 1.219507 2 6 0 -1.818748 3.875111 0.550329 3 1 0 -2.024811 3.876181 -0.520131 4 1 0 -2.249177 4.783829 0.979252 5 1 0 -0.736785 3.904608 0.694826 6 6 0 -2.108374 2.610280 2.720232 7 1 0 -2.532148 1.721456 3.194495 8 1 0 -1.029343 2.614592 2.894882 9 1 0 -2.534622 3.488093 3.208831 10 6 0 -3.958902 2.629043 1.039384 11 1 0 -4.398726 1.753997 1.524432 12 1 0 -4.388978 3.520104 1.504756 13 1 0 -4.243424 2.616002 -0.010651 14 7 0 -1.820492 1.412954 0.632540 15 6 0 -1.846472 1.075717 -0.665708 16 6 0 -1.205473 -0.288508 -1.051860 17 6 0 -2.152802 -1.466186 -0.859051 18 6 0 -3.461593 -1.308466 -0.394240 19 6 0 -4.321352 -2.401032 -0.309031 20 6 0 -3.890046 -3.669372 -0.686544 21 6 0 -2.588639 -3.837265 -1.151827 22 6 0 -1.734585 -2.742688 -1.235302 23 1 0 -0.719301 -2.877828 -1.593153 24 1 0 -2.239429 -4.820064 -1.447174 25 1 0 -4.555472 -4.522756 -0.627112 26 1 0 -5.332060 -2.251630 0.052288 27 1 0 -3.834185 -0.339705 -0.092086 28 7 0 0.186248 -0.544946 -0.588099 29 6 0 1.281170 -0.459415 -1.572945 30 6 0 2.149293 0.781448 -1.427238 31 6 0 3.461644 0.699699 -1.914489 32 6 0 4.307570 1.800910 -1.877480 33 6 0 3.858327 3.007333 -1.340020 34 6 0 2.561677 3.093548 -0.847422 35 6 0 1.712727 1.986378 -0.886899 36 1 0 0.710004 2.072354 -0.484306 37 1 0 2.202061 4.024149 -0.422809 38 1 0 4.514309 3.869468 -1.306641 39 1 0 5.320059 1.714867 -2.254822 40 1 0 3.822087 -0.235454 -2.333420 41 1 0 1.938680 -1.322124 -1.521224 42 1 0 0.831333 -0.488386 -2.564527 43 6 0 0.465382 -0.894550 0.700010 44 6 0 1.831116 -1.422893 1.044841 45 6 0 2.653910 -0.661146 1.869937 46 6 0 3.883622 -1.166260 2.282771 47 6 0 4.283568 -2.441165 1.891709 48 6 0 3.450110 -3.217244 1.088269 49 6 0 2.231659 -2.703619 0.653821 50 1 0 1.576496 -3.332458 0.060030 51 1 0 3.742977 -4.220637 0.804548 52 1 0 5.238859 -2.830161 2.224678 53 1 0 4.525364 -0.566403 2.916690 54 1 0 2.334297 0.321818 2.196364 55 8 0 -0.360388 -0.787285 1.614426 56 1 0 -1.094811 -0.170719 -2.127293 57 8 0 -2.348610 1.761674 -1.559552 58 1 0 -1.389479 0.725929 1.254658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1861976 0.1340414 0.1008436 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2944.0503101439 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.08D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.63D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998387 -0.009402 0.022143 -0.051430 Ang= -6.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45653403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3437. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3516 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3437. Iteration 1 A^-1*A deviation from orthogonality is 4.61D-15 for 3861 3859. Error on total polarization charges = 0.02374 SCF Done: E(RB3LYP) = -1267.99421171 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530859 -0.003510566 0.003003077 2 6 -0.000235690 0.003552819 0.001031097 3 1 -0.001404331 -0.000141645 -0.000068661 4 1 -0.000877430 -0.000721321 0.000043559 5 1 -0.000964870 0.000028886 -0.000445020 6 6 0.000865738 -0.000638753 0.001226430 7 1 0.000024332 -0.000072022 0.000118316 8 1 0.000550449 0.000158695 -0.000076227 9 1 0.000317731 -0.000206363 0.000077964 10 6 -0.000385356 0.000185732 -0.002710247 11 1 -0.000236432 -0.000045603 0.000187998 12 1 0.000581142 -0.000729899 0.000156717 13 1 0.001078715 -0.000223985 0.001120562 14 7 -0.000065840 0.001185461 -0.002185550 15 6 -0.003026620 -0.000505961 0.002511002 16 6 0.003973397 0.001282881 0.005619170 17 6 -0.003852231 0.002260343 -0.004936028 18 6 0.000621195 -0.001707720 -0.000327923 19 6 0.000840984 -0.000915082 -0.000734649 20 6 0.000290825 0.000219125 0.000223476 21 6 -0.000863658 0.000446277 0.000982398 22 6 0.000171989 -0.003311579 0.001434955 23 1 0.000808834 -0.000137645 -0.001746077 24 1 0.000087039 0.000246434 0.000569488 25 1 -0.000531190 0.000965249 0.000153935 26 1 -0.000096447 -0.000416222 -0.000324846 27 1 -0.000086819 -0.000079020 0.001476131 28 7 -0.004674274 -0.006035694 -0.005171342 29 6 -0.001577143 0.006919484 0.005883678 30 6 0.005684768 -0.007715188 0.003440647 31 6 0.000751604 0.002098416 -0.000003322 32 6 -0.001128729 0.000686394 0.000412304 33 6 0.000980463 -0.000855590 -0.000218788 34 6 -0.000928605 0.000777257 -0.001375514 35 6 -0.000052053 0.001558730 -0.000222770 36 1 0.000365346 -0.000785843 0.000960663 37 1 0.000165569 -0.000388935 0.000025696 38 1 -0.000086755 -0.000121483 -0.000349807 39 1 0.000103210 0.000334088 0.000044393 40 1 -0.000663995 0.000869048 -0.000036452 41 1 -0.001603172 -0.000051029 -0.004925345 42 1 0.000634061 0.001589546 0.000622389 43 6 -0.000918259 0.003363965 -0.001188834 44 6 0.002975113 -0.000324365 -0.001242635 45 6 -0.002482024 -0.001666890 0.001413498 46 6 0.000500492 0.000433349 -0.000264851 47 6 -0.000309929 -0.000513590 -0.000049593 48 6 -0.000862621 0.001766047 0.001913611 49 6 -0.002131698 -0.000646371 -0.002711517 50 1 0.000966305 0.001173017 0.002118034 51 1 0.000164413 -0.000062813 0.000244084 52 1 0.000429998 -0.000018884 -0.000493853 53 1 0.000055813 -0.000012205 0.000008644 54 1 0.000687007 -0.000523770 -0.000078184 55 8 0.003176320 0.001115486 -0.001675764 56 1 0.001273476 -0.000161103 0.000115214 57 8 0.000393564 -0.002797804 -0.003287514 58 1 0.001057139 0.002828217 -0.000287821 ------------------------------------------------------------------- Cartesian Forces: Max 0.007715188 RMS 0.001898034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010899899 RMS 0.001647169 Search for a local minimum. Step number 40 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 27 35 36 38 40 30 DE= 2.27D-03 DEPred=-2.70D-03 R=-8.42D-01 Trust test=-8.42D-01 RLast= 3.40D-01 DXMaxT set to 1.80D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99685. Iteration 1 RMS(Cart)= 0.09779079 RMS(Int)= 0.00254247 Iteration 2 RMS(Cart)= 0.00483654 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90351 0.00007 -0.00094 0.00000 -0.00094 2.90258 R2 2.90284 -0.00176 -0.00428 0.00000 -0.00428 2.89856 R3 2.89959 0.00055 0.00462 0.00000 0.00462 2.90421 R4 2.81595 -0.00078 -0.00776 0.00000 -0.00776 2.80819 R5 2.06002 -0.00141 -0.00211 0.00000 -0.00211 2.05791 R6 2.06578 -0.00032 -0.00193 0.00000 -0.00193 2.06385 R7 2.06352 -0.00000 0.00008 0.00000 0.00008 2.06360 R8 2.06536 -0.00010 -0.00018 0.00000 -0.00018 2.06517 R9 2.06563 -0.00035 -0.00105 0.00000 -0.00105 2.06458 R10 2.06229 -0.00029 -0.00091 0.00000 -0.00091 2.06138 R11 2.06527 -0.00009 -0.00110 0.00000 -0.00110 2.06417 R12 2.06623 -0.00083 -0.00221 0.00000 -0.00221 2.06402 R13 2.05598 0.00104 0.00264 0.00000 0.00264 2.05862 R14 2.53523 0.00067 -0.00025 0.00000 -0.00025 2.53498 R15 1.93160 -0.00258 -0.00793 0.00000 -0.00793 1.92367 R16 2.94039 -0.00078 -0.00334 0.00000 -0.00334 2.93705 R17 2.33107 -0.00223 -0.00218 0.00000 -0.00218 2.32889 R18 2.87929 0.00329 0.01449 0.00000 0.01449 2.89379 R19 2.81418 -0.00365 -0.00224 0.00000 -0.00224 2.81195 R20 2.05510 0.00125 0.00179 0.00000 0.00179 2.05688 R21 2.64147 -0.00224 -0.00752 0.00000 -0.00752 2.63395 R22 2.63610 0.00226 0.00546 0.00000 0.00546 2.64156 R23 2.63219 0.00015 0.00110 0.00000 0.00110 2.63329 R24 2.04285 0.00050 0.00184 0.00000 0.00184 2.04468 R25 2.63020 -0.00157 -0.00390 0.00000 -0.00390 2.62630 R26 2.04789 -0.00013 -0.00031 0.00000 -0.00031 2.04758 R27 2.63095 0.00028 0.00120 0.00000 0.00120 2.63215 R28 2.04806 -0.00030 -0.00081 0.00000 -0.00081 2.04725 R29 2.62833 -0.00109 -0.00227 0.00000 -0.00227 2.62607 R30 2.04848 -0.00042 -0.00078 0.00000 -0.00078 2.04770 R31 2.05026 -0.00080 -0.00278 0.00000 -0.00278 2.04749 R32 2.78764 0.00138 0.00399 0.00000 0.00399 2.79164 R33 2.57680 -0.00265 -0.00542 0.00000 -0.00542 2.57138 R34 2.87500 0.00069 -0.00515 0.00000 -0.00515 2.86985 R35 2.05212 0.00111 0.00454 0.00000 0.00454 2.05666 R36 2.05835 0.00083 0.00189 0.00000 0.00189 2.06024 R37 2.64991 -0.00223 -0.00952 0.00000 -0.00952 2.64039 R38 2.62829 0.00073 0.00514 0.00000 0.00514 2.63344 R39 2.62504 0.00025 0.00276 0.00000 0.00276 2.62780 R40 2.05271 -0.00099 -0.00265 0.00000 -0.00265 2.05006 R41 2.63624 -0.00115 -0.00447 0.00000 -0.00447 2.63178 R42 2.04835 -0.00021 -0.00061 0.00000 -0.00061 2.04774 R43 2.62623 -0.00012 0.00243 0.00000 0.00243 2.62866 R44 2.04815 -0.00034 -0.00082 0.00000 -0.00082 2.04733 R45 2.63757 -0.00146 -0.00528 0.00000 -0.00528 2.63230 R46 2.04897 -0.00039 -0.00114 0.00000 -0.00114 2.04783 R47 2.04835 -0.00127 -0.00314 0.00000 -0.00314 2.04521 R48 2.84295 0.00061 -0.00030 0.00000 -0.00030 2.84265 R49 2.33713 -0.00037 -0.00142 0.00000 -0.00142 2.33571 R50 2.63075 0.00222 0.00701 0.00000 0.00701 2.63776 R51 2.64129 -0.00183 -0.00368 0.00000 -0.00368 2.63761 R52 2.63057 -0.00062 -0.00352 0.00000 -0.00352 2.62704 R53 2.04835 -0.00069 -0.00158 0.00000 -0.00158 2.04677 R54 2.63091 -0.00054 0.00063 0.00000 0.00063 2.63154 R55 2.04712 -0.00003 -0.00007 0.00000 -0.00007 2.04705 R56 2.63376 -0.00107 -0.00379 0.00000 -0.00379 2.62997 R57 2.04821 -0.00031 -0.00105 0.00000 -0.00105 2.04716 R58 2.63017 -0.00037 -0.00058 0.00000 -0.00058 2.62959 R59 2.04673 -0.00001 0.00032 0.00000 0.00032 2.04704 R60 2.05039 -0.00090 -0.00265 0.00000 -0.00265 2.04773 A1 1.93280 -0.00309 -0.01897 0.00000 -0.01897 1.91384 A2 1.92989 -0.00014 0.00071 0.00000 0.00071 1.93059 A3 1.90169 0.00405 0.02462 0.00000 0.02462 1.92631 A4 1.90270 0.00275 0.01220 0.00000 0.01220 1.91490 A5 1.85753 -0.00110 -0.00639 0.00000 -0.00639 1.85114 A6 1.93814 -0.00257 -0.01268 0.00000 -0.01268 1.92547 A7 1.93118 0.00049 0.00847 0.00000 0.00847 1.93965 A8 1.91880 -0.00034 -0.00576 0.00000 -0.00576 1.91304 A9 1.94081 -0.00120 -0.00933 0.00000 -0.00933 1.93149 A10 1.88604 0.00046 0.00832 0.00000 0.00832 1.89437 A11 1.89358 0.00058 0.00430 0.00000 0.00430 1.89788 A12 1.89206 0.00006 -0.00584 0.00000 -0.00584 1.88622 A13 1.93433 0.00022 0.00465 0.00000 0.00465 1.93898 A14 1.94552 -0.00067 -0.00721 0.00000 -0.00721 1.93831 A15 1.91808 -0.00020 -0.00056 0.00000 -0.00056 1.91752 A16 1.89297 0.00021 0.00088 0.00000 0.00088 1.89385 A17 1.88433 0.00016 0.00145 0.00000 0.00145 1.88578 A18 1.88689 0.00032 0.00095 0.00000 0.00095 1.88784 A19 1.93016 0.00015 0.00110 0.00000 0.00110 1.93127 A20 1.91394 -0.00004 0.00179 0.00000 0.00179 1.91572 A21 1.95310 -0.00145 -0.01519 0.00000 -0.01519 1.93791 A22 1.88106 0.00022 0.00512 0.00000 0.00512 1.88618 A23 1.88967 0.00086 0.00869 0.00000 0.00869 1.89836 A24 1.89408 0.00034 -0.00085 0.00000 -0.00085 1.89322 A25 2.18912 0.00674 0.02263 0.00000 0.02263 2.21175 A26 2.07862 -0.00420 -0.02173 0.00000 -0.02173 2.05690 A27 2.01328 -0.00257 -0.00584 0.00000 -0.00584 2.00744 A28 2.04044 -0.00081 0.00162 0.00000 0.00162 2.04207 A29 2.17646 0.00389 0.00584 0.00000 0.00584 2.18229 A30 2.06624 -0.00308 -0.00750 0.00000 -0.00750 2.05874 A31 1.97157 0.00353 0.01196 0.00000 0.01196 1.98353 A32 2.04731 -0.00153 -0.01862 0.00000 -0.01862 2.02868 A33 1.76438 -0.00002 0.01269 0.00000 0.01269 1.77706 A34 1.99165 -0.00371 -0.01962 0.00000 -0.01962 1.97203 A35 1.84639 0.00063 0.00518 0.00000 0.00518 1.85158 A36 1.80443 0.00175 0.01669 0.00000 0.01669 1.82112 A37 2.13770 -0.00009 -0.00123 0.00000 -0.00123 2.13647 A38 2.07917 -0.00042 -0.00337 0.00000 -0.00337 2.07580 A39 2.06423 0.00052 0.00399 0.00000 0.00399 2.06822 A40 2.10572 0.00023 0.00114 0.00000 0.00114 2.10686 A41 2.11388 -0.00154 -0.01233 0.00000 -0.01233 2.10155 A42 2.06358 0.00131 0.01118 0.00000 0.01118 2.07477 A43 2.10240 -0.00010 -0.00192 0.00000 -0.00192 2.10048 A44 2.08052 0.00053 0.00483 0.00000 0.00483 2.08535 A45 2.10026 -0.00043 -0.00291 0.00000 -0.00291 2.09735 A46 2.08312 0.00012 0.00006 0.00000 0.00006 2.08317 A47 2.10878 -0.00113 -0.00812 0.00000 -0.00812 2.10066 A48 2.09128 0.00100 0.00808 0.00000 0.00808 2.09935 A49 2.09340 0.00061 0.00408 0.00000 0.00408 2.09749 A50 2.09615 0.00013 0.00094 0.00000 0.00094 2.09708 A51 2.09363 -0.00074 -0.00503 0.00000 -0.00503 2.08860 A52 2.11749 -0.00138 -0.00749 0.00000 -0.00749 2.11000 A53 2.07544 0.00238 0.01676 0.00000 0.01676 2.09220 A54 2.09023 -0.00100 -0.00925 0.00000 -0.00925 2.08098 A55 2.06663 -0.00320 -0.01287 0.00000 -0.01287 2.05376 A56 2.12897 -0.00771 -0.02534 0.00000 -0.02534 2.10363 A57 2.08701 0.01090 0.03848 0.00000 0.03848 2.12549 A58 1.98984 0.00991 0.04064 0.00000 0.04064 2.03048 A59 1.95147 -0.00689 -0.03648 0.00000 -0.03648 1.91500 A60 1.87517 -0.00257 -0.01618 0.00000 -0.01618 1.85898 A61 1.87329 0.00122 0.02722 0.00000 0.02722 1.90050 A62 1.92254 -0.00410 -0.02168 0.00000 -0.02168 1.90086 A63 1.84656 0.00178 0.00275 0.00000 0.00275 1.84931 A64 2.04115 0.00450 0.02314 0.00000 0.02314 2.06429 A65 2.17086 -0.00421 -0.02504 0.00000 -0.02504 2.14582 A66 2.07061 -0.00029 0.00170 0.00000 0.00170 2.07231 A67 2.11116 -0.00000 -0.00274 0.00000 -0.00274 2.10842 A68 2.08834 -0.00035 -0.00058 0.00000 -0.00058 2.08776 A69 2.08367 0.00035 0.00333 0.00000 0.00333 2.08700 A70 2.09407 0.00016 0.00192 0.00000 0.00192 2.09599 A71 2.09050 0.00011 -0.00035 0.00000 -0.00035 2.09015 A72 2.09852 -0.00027 -0.00151 0.00000 -0.00151 2.09701 A73 2.08365 0.00012 0.00131 0.00000 0.00131 2.08496 A74 2.10001 -0.00009 -0.00106 0.00000 -0.00106 2.09895 A75 2.09952 -0.00003 -0.00027 0.00000 -0.00027 2.09926 A76 2.10396 -0.00056 -0.00377 0.00000 -0.00377 2.10019 A77 2.09613 0.00011 -0.00056 0.00000 -0.00056 2.09557 A78 2.08308 0.00044 0.00435 0.00000 0.00435 2.08742 A79 2.10283 0.00057 0.00166 0.00000 0.00166 2.10449 A80 2.09830 -0.00009 -0.00220 0.00000 -0.00220 2.09611 A81 2.08202 -0.00048 0.00052 0.00000 0.00052 2.08254 A82 2.08564 0.00192 -0.00203 0.00000 -0.00203 2.08361 A83 2.14067 -0.00473 -0.01173 0.00000 -0.01173 2.12895 A84 2.05683 0.00282 0.01376 0.00000 0.01376 2.07060 A85 2.07171 0.00178 0.00370 0.00000 0.00370 2.07542 A86 2.11511 -0.00085 0.00074 0.00000 0.00074 2.11585 A87 2.09188 -0.00094 -0.00473 0.00000 -0.00473 2.08715 A88 2.09363 0.00057 0.00381 0.00000 0.00381 2.09744 A89 2.09488 -0.00054 -0.00515 0.00000 -0.00515 2.08973 A90 2.09466 -0.00003 0.00136 0.00000 0.00136 2.09602 A91 2.09758 -0.00027 -0.00111 0.00000 -0.00111 2.09647 A92 2.08971 0.00014 0.00020 0.00000 0.00020 2.08991 A93 2.09586 0.00013 0.00093 0.00000 0.00093 2.09679 A94 2.09445 -0.00054 -0.00263 0.00000 -0.00263 2.09183 A95 2.08927 0.00086 0.00650 0.00000 0.00650 2.09577 A96 2.09938 -0.00032 -0.00382 0.00000 -0.00382 2.09557 A97 2.09205 0.00128 0.00495 0.00000 0.00495 2.09700 A98 2.10038 -0.00069 -0.00287 0.00000 -0.00287 2.09751 A99 2.09074 -0.00058 -0.00207 0.00000 -0.00207 2.08867 A100 2.09635 -0.00008 -0.00013 0.00000 -0.00013 2.09622 A101 2.10728 -0.00139 -0.00742 0.00000 -0.00742 2.09986 A102 2.07780 0.00154 0.00910 0.00000 0.00910 2.08690 D1 3.11038 -0.00075 -0.00111 0.00000 -0.00111 3.10927 D2 -1.09087 -0.00010 0.01086 0.00000 0.01086 -1.08000 D3 1.00468 -0.00102 -0.00598 0.00000 -0.00598 0.99870 D4 -1.06180 0.00056 0.00213 0.00000 0.00213 -1.05968 D5 1.02013 0.00122 0.01410 0.00000 0.01410 1.03424 D6 3.11568 0.00029 -0.00274 0.00000 -0.00274 3.11294 D7 1.07298 -0.00005 0.00319 0.00000 0.00319 1.07617 D8 -3.12827 0.00060 0.01516 0.00000 0.01516 -3.11310 D9 -1.03273 -0.00032 -0.00168 0.00000 -0.00168 -1.03441 D10 -3.12518 -0.00088 -0.00796 0.00000 -0.00796 -3.13314 D11 -1.01494 -0.00092 -0.00856 0.00000 -0.00856 -1.02350 D12 1.07668 -0.00108 -0.01234 0.00000 -0.01234 1.06434 D13 1.03098 -0.00054 -0.00461 0.00000 -0.00461 1.02637 D14 3.14122 -0.00058 -0.00521 0.00000 -0.00521 3.13601 D15 -1.05034 -0.00074 -0.00899 0.00000 -0.00899 -1.05933 D16 -1.06072 0.00165 0.00756 0.00000 0.00756 -1.05316 D17 1.04952 0.00161 0.00695 0.00000 0.00695 1.05648 D18 3.14114 0.00145 0.00318 0.00000 0.00317 -3.13887 D19 -3.13107 0.00178 0.01695 0.00000 0.01695 -3.11412 D20 -1.05899 0.00211 0.02507 0.00000 0.02507 -1.03392 D21 1.04380 0.00156 0.01541 0.00000 0.01541 1.05921 D22 -1.00228 -0.00035 0.00176 0.00000 0.00176 -1.00051 D23 1.06980 -0.00002 0.00989 0.00000 0.00989 1.07969 D24 -3.11060 -0.00057 0.00023 0.00000 0.00023 -3.11037 D25 1.03882 -0.00152 -0.00609 0.00000 -0.00609 1.03272 D26 3.11090 -0.00119 0.00203 0.00000 0.00203 3.11293 D27 -1.06950 -0.00174 -0.00763 0.00000 -0.00763 -1.07713 D28 -1.02589 -0.00199 -0.04365 0.00000 -0.04365 -1.06954 D29 2.18989 -0.00137 0.01690 0.00000 0.01690 2.20678 D30 -3.11073 0.00012 -0.03057 0.00000 -0.03057 -3.14130 D31 0.10505 0.00075 0.02997 0.00000 0.02997 0.13503 D32 1.10390 -0.00112 -0.03459 0.00000 -0.03459 1.06931 D33 -1.96350 -0.00049 0.02595 0.00000 0.02595 -1.93755 D34 -3.08610 -0.00057 -0.00452 0.00000 -0.00452 -3.09062 D35 0.04420 -0.00126 -0.00780 0.00000 -0.00780 0.03640 D36 -0.01623 -0.00126 -0.06424 0.00000 -0.06424 -0.08047 D37 3.11406 -0.00195 -0.06751 0.00000 -0.06751 3.04655 D38 1.45767 -0.00212 -0.03584 0.00000 -0.03584 1.42184 D39 -0.91411 0.00142 0.00211 0.00000 0.00211 -0.91200 D40 -2.86035 -0.00003 -0.01794 0.00000 -0.01794 -2.87829 D41 -1.67336 -0.00152 -0.03289 0.00000 -0.03289 -1.70625 D42 2.23804 0.00202 0.00506 0.00000 0.00506 2.24310 D43 0.29180 0.00057 -0.01500 0.00000 -0.01500 0.27681 D44 0.01013 0.00149 0.03879 0.00000 0.03879 0.04892 D45 3.08107 0.00156 0.02938 0.00000 0.02938 3.11046 D46 2.40723 -0.00107 0.00196 0.00000 0.00196 2.40919 D47 -0.80501 -0.00100 -0.00745 0.00000 -0.00745 -0.81246 D48 -1.90434 -0.00042 0.01529 0.00000 0.01529 -1.88905 D49 1.16660 -0.00035 0.00588 0.00000 0.00588 1.17248 D50 -1.83274 0.00001 0.04630 0.00000 0.04630 -1.78644 D51 1.34568 0.00013 0.03541 0.00000 0.03541 1.38109 D52 2.08722 0.00049 0.07053 0.00000 0.07053 2.15776 D53 -1.01755 0.00061 0.05965 0.00000 0.05965 -0.95790 D54 0.09070 0.00042 0.06373 0.00000 0.06373 0.15443 D55 -3.01407 0.00054 0.05285 0.00000 0.05285 -2.96123 D56 3.07311 0.00011 0.00331 0.00000 0.00331 3.07642 D57 -0.06830 0.00004 -0.00136 0.00000 -0.00136 -0.06966 D58 0.00159 0.00007 0.01297 0.00000 0.01297 0.01456 D59 -3.13982 0.00001 0.00829 0.00000 0.00829 -3.13153 D60 -3.07595 -0.00021 -0.00724 0.00000 -0.00724 -3.08319 D61 0.07268 -0.00036 -0.01498 0.00000 -0.01498 0.05770 D62 -0.00202 -0.00017 -0.01647 0.00000 -0.01647 -0.01850 D63 -3.13658 -0.00031 -0.02422 0.00000 -0.02422 3.12239 D64 -0.00038 0.00005 -0.00141 0.00000 -0.00141 -0.00180 D65 -3.13892 -0.00015 -0.00828 0.00000 -0.00828 3.13599 D66 3.14103 0.00012 0.00319 0.00000 0.00319 -3.13897 D67 0.00249 -0.00009 -0.00368 0.00000 -0.00368 -0.00119 D68 -0.00044 -0.00009 -0.00691 0.00000 -0.00691 -0.00735 D69 -3.13649 -0.00017 -0.00921 0.00000 -0.00921 3.13748 D70 3.13806 0.00012 0.00002 0.00000 0.00002 3.13808 D71 0.00201 0.00004 -0.00228 0.00000 -0.00228 -0.00027 D72 0.00002 -0.00000 0.00344 0.00000 0.00344 0.00345 D73 3.13942 0.00017 0.01114 0.00000 0.01114 -3.13263 D74 3.13612 0.00007 0.00569 0.00000 0.00569 -3.14138 D75 -0.00766 0.00024 0.01339 0.00000 0.01339 0.00573 D76 0.00124 0.00013 0.00841 0.00000 0.00841 0.00965 D77 3.13574 0.00029 0.01621 0.00000 0.01621 -3.13124 D78 -3.13816 -0.00004 0.00074 0.00000 0.00074 -3.13743 D79 -0.00367 0.00012 0.00854 0.00000 0.00854 0.00487 D80 1.85989 -0.00109 0.04809 0.00000 0.04809 1.90798 D81 -2.29446 0.00262 0.08594 0.00000 0.08594 -2.20852 D82 -0.27572 -0.00048 0.06142 0.00000 0.06141 -0.21430 D83 -1.31761 -0.00160 0.05772 0.00000 0.05772 -1.25989 D84 0.81122 0.00211 0.09557 0.00000 0.09557 0.90679 D85 2.82997 -0.00099 0.07105 0.00000 0.07105 2.90101 D86 2.91533 -0.00011 0.02455 0.00000 0.02455 2.93988 D87 -0.23577 0.00142 0.04275 0.00000 0.04275 -0.19302 D88 -0.18902 0.00030 0.01433 0.00000 0.01433 -0.17470 D89 2.94306 0.00183 0.03253 0.00000 0.03253 2.97559 D90 2.70775 -0.00037 0.01123 0.00000 0.01123 2.71898 D91 -0.47077 -0.00040 0.00545 0.00000 0.00544 -0.46532 D92 0.53641 0.00083 0.00846 0.00000 0.00846 0.54487 D93 -2.64210 0.00079 0.00267 0.00000 0.00267 -2.63943 D94 -1.46603 0.00015 0.00181 0.00000 0.00181 -1.46422 D95 1.63864 0.00012 -0.00398 0.00000 -0.00398 1.63467 D96 3.09209 0.00016 0.00184 0.00000 0.00184 3.09392 D97 -0.04239 -0.00015 -0.01028 0.00000 -0.01028 -0.05267 D98 -0.01479 0.00029 0.00799 0.00000 0.00799 -0.00680 D99 3.13392 -0.00003 -0.00412 0.00000 -0.00412 3.12980 D100 -3.09066 -0.00038 -0.00495 0.00000 -0.00495 -3.09561 D101 0.05943 -0.00020 -0.00236 0.00000 -0.00236 0.05707 D102 0.01344 -0.00032 -0.01034 0.00000 -0.01034 0.00309 D103 -3.11966 -0.00014 -0.00776 0.00000 -0.00776 -3.12742 D104 0.00909 -0.00016 -0.00374 0.00000 -0.00374 0.00535 D105 3.13623 -0.00006 0.00176 0.00000 0.00176 3.13799 D106 -3.13960 0.00016 0.00835 0.00000 0.00835 -3.13125 D107 -0.01246 0.00026 0.01385 0.00000 0.01385 0.00139 D108 -0.00185 0.00008 0.00175 0.00000 0.00175 -0.00010 D109 3.13953 -0.00004 -0.00367 0.00000 -0.00367 3.13587 D110 -3.12892 -0.00003 -0.00378 0.00000 -0.00378 -3.13270 D111 0.01246 -0.00015 -0.00919 0.00000 -0.00919 0.00327 D112 0.00058 -0.00012 -0.00415 0.00000 -0.00415 -0.00358 D113 3.13646 0.00000 0.00057 0.00000 0.00057 3.13703 D114 -3.14081 -0.00000 0.00126 0.00000 0.00126 -3.13954 D115 -0.00492 0.00012 0.00598 0.00000 0.00598 0.00106 D116 -0.00654 0.00025 0.00860 0.00000 0.00860 0.00206 D117 3.12664 0.00007 0.00602 0.00000 0.00602 3.13266 D118 3.14072 0.00013 0.00392 0.00000 0.00392 -3.13854 D119 -0.00929 -0.00005 0.00134 0.00000 0.00134 -0.00795 D120 1.98051 0.00122 0.07066 0.00000 0.07065 2.05116 D121 -1.26288 0.00113 0.06719 0.00000 0.06719 -1.19569 D122 -1.15203 -0.00019 0.05319 0.00000 0.05319 -1.09883 D123 1.88777 -0.00029 0.04973 0.00000 0.04973 1.93750 D124 3.06219 -0.00013 -0.00123 0.00000 -0.00123 3.06096 D125 -0.07198 -0.00028 -0.01207 0.00000 -0.01207 -0.08406 D126 0.02100 -0.00004 0.00186 0.00000 0.00186 0.02286 D127 -3.11316 -0.00019 -0.00899 0.00000 -0.00899 -3.12215 D128 -3.03828 -0.00025 -0.00476 0.00000 -0.00476 -3.04303 D129 0.03911 0.00101 0.03739 0.00000 0.03739 0.07649 D130 0.00035 -0.00020 -0.00776 0.00000 -0.00776 -0.00740 D131 3.07774 0.00107 0.03439 0.00000 0.03439 3.11213 D132 -0.01940 0.00009 -0.00063 0.00000 -0.00063 -0.02004 D133 3.13091 -0.00003 -0.00315 0.00000 -0.00315 3.12776 D134 3.11477 0.00024 0.01022 0.00000 0.01022 3.12499 D135 -0.01811 0.00012 0.00771 0.00000 0.00771 -0.01040 D136 -0.00364 0.00009 0.00527 0.00000 0.00527 0.00163 D137 -3.13237 -0.00014 -0.00166 0.00000 -0.00166 -3.13402 D138 3.12921 0.00020 0.00779 0.00000 0.00779 3.13699 D139 0.00048 -0.00003 0.00087 0.00000 0.00087 0.00134 D140 0.02498 -0.00030 -0.01114 0.00000 -0.01114 0.01384 D141 -3.11051 -0.00045 -0.01550 0.00000 -0.01550 -3.12601 D142 -3.12955 -0.00006 -0.00414 0.00000 -0.00414 -3.13369 D143 0.01815 -0.00021 -0.00850 0.00000 -0.00850 0.00964 D144 -0.02334 0.00036 0.01241 0.00000 0.01241 -0.01092 D145 -3.10180 -0.00078 -0.02882 0.00000 -0.02882 -3.13062 D146 3.11218 0.00050 0.01675 0.00000 0.01675 3.12894 D147 0.03372 -0.00064 -0.02448 0.00000 -0.02448 0.00924 Item Value Threshold Converged? Maximum Force 0.010900 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.397983 0.001800 NO RMS Displacement 0.099329 0.001200 NO Predicted change in Energy=-1.119966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295872 2.716559 1.198514 2 6 0 -1.599516 3.952599 0.609852 3 1 0 -1.777921 4.030750 -0.461588 4 1 0 -1.983225 4.854073 1.092438 5 1 0 -0.522393 3.907535 0.783813 6 6 0 -1.984939 2.613938 2.697012 7 1 0 -2.462891 1.735987 3.138678 8 1 0 -0.908407 2.547070 2.870855 9 1 0 -2.358707 3.498441 3.214575 10 6 0 -3.816033 2.800811 0.989021 11 1 0 -4.314514 1.935628 1.431879 12 1 0 -4.205999 3.699975 1.471097 13 1 0 -4.062885 2.842858 -0.071181 14 7 0 -1.757775 1.476595 0.581078 15 6 0 -1.805958 1.140604 -0.716722 16 6 0 -1.231352 -0.249613 -1.107517 17 6 0 -2.205912 -1.406340 -0.868397 18 6 0 -3.503942 -1.205332 -0.402071 19 6 0 -4.386569 -2.275550 -0.270252 20 6 0 -3.984188 -3.562951 -0.605169 21 6 0 -2.692479 -3.772219 -1.082451 22 6 0 -1.815754 -2.702498 -1.217321 23 1 0 -0.817699 -2.881286 -1.599231 24 1 0 -2.367897 -4.769407 -1.355296 25 1 0 -4.669032 -4.395665 -0.499151 26 1 0 -5.389450 -2.097278 0.099203 27 1 0 -3.841453 -0.213399 -0.132105 28 7 0 0.149171 -0.546340 -0.638143 29 6 0 1.246491 -0.436273 -1.621049 30 6 0 2.201608 0.729974 -1.436809 31 6 0 3.491470 0.618502 -1.962250 32 6 0 4.390398 1.675727 -1.873431 33 6 0 4.013235 2.862444 -1.249731 34 6 0 2.732933 2.979217 -0.718550 35 6 0 1.832969 1.920206 -0.812753 36 1 0 0.843814 2.025771 -0.386427 37 1 0 2.430490 3.896614 -0.227389 38 1 0 4.713140 3.685973 -1.174301 39 1 0 5.387680 1.569637 -2.283800 40 1 0 3.797268 -0.305550 -2.441322 41 1 0 1.819205 -1.361591 -1.637256 42 1 0 0.777132 -0.357057 -2.601884 43 6 0 0.373994 -0.934496 0.646513 44 6 0 1.724005 -1.477443 1.027942 45 6 0 2.485203 -0.789576 1.974402 46 6 0 3.692705 -1.317215 2.417245 47 6 0 4.136599 -2.546278 1.936043 48 6 0 3.369485 -3.245171 1.008698 49 6 0 2.169395 -2.710807 0.549827 50 1 0 1.574522 -3.267661 -0.164497 51 1 0 3.702688 -4.208372 0.641754 52 1 0 5.074259 -2.960147 2.286856 53 1 0 4.284038 -0.771313 3.142331 54 1 0 2.132913 0.159079 2.360487 55 8 0 -0.502900 -0.863781 1.514708 56 1 0 -1.134479 -0.155200 -2.187534 57 8 0 -2.281738 1.841487 -1.611818 58 1 0 -1.410736 0.748186 1.201751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1864311 0.1351224 0.1016427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2948.2387555160 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.72D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000010 -0.000011 -0.000056 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.002397 0.003373 0.017776 Ang= -2.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46334700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2471 2380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3145 1534. Error on total polarization charges = 0.02372 SCF Done: E(RB3LYP) = -1267.99648557 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043630 -0.000098902 0.000213021 2 6 -0.000005824 0.000011102 -0.000059111 3 1 -0.000017166 0.000000495 0.000008188 4 1 -0.000005918 -0.000008950 -0.000000235 5 1 -0.000025208 0.000012996 0.000002979 6 6 -0.000012619 0.000010470 -0.000006565 7 1 0.000011153 0.000000122 0.000007278 8 1 0.000001817 0.000003225 -0.000003201 9 1 0.000007730 -0.000004567 0.000005071 10 6 -0.000011585 0.000010882 -0.000011477 11 1 0.000009107 -0.000012084 -0.000002265 12 1 0.000009201 -0.000009374 0.000004822 13 1 0.000030763 -0.000006654 0.000000291 14 7 0.000032306 0.000107737 -0.000235876 15 6 -0.000032097 0.000136411 -0.000013375 16 6 0.000034067 -0.000111295 0.000168410 17 6 0.000042943 -0.000060514 0.000027924 18 6 -0.000071677 0.000030222 -0.000141153 19 6 0.000005102 0.000032855 0.000108254 20 6 0.000020225 -0.000091995 0.000012259 21 6 -0.000017203 0.000034170 -0.000084579 22 6 0.000004988 0.000054885 0.000066635 23 1 -0.000008706 -0.000021799 -0.000041636 24 1 -0.000002027 0.000003626 0.000024293 25 1 -0.000002012 0.000022844 0.000004214 26 1 -0.000003021 -0.000008388 -0.000005797 27 1 0.000000755 0.000002890 0.000026996 28 7 -0.000146135 0.000045951 -0.000100488 29 6 -0.000057368 0.000122646 0.000051344 30 6 0.000137006 -0.000137958 0.000103806 31 6 0.000013928 0.000080246 0.000001090 32 6 -0.000022952 0.000016780 0.000000426 33 6 0.000029153 -0.000019109 -0.000004914 34 6 -0.000029934 0.000016913 -0.000039417 35 6 -0.000026667 0.000024787 0.000003617 36 1 0.000045115 0.000006509 -0.000014046 37 1 0.000013933 -0.000005834 0.000006652 38 1 -0.000004490 -0.000001824 -0.000010029 39 1 0.000001197 0.000003673 -0.000003660 40 1 0.000005131 0.000024814 0.000010963 41 1 -0.000033343 -0.000037113 -0.000094414 42 1 0.000004751 -0.000021655 -0.000013415 43 6 0.000091279 -0.000268686 0.000081009 44 6 0.000038754 0.000092918 -0.000070551 45 6 0.000031439 0.000003483 0.000006538 46 6 0.000003386 -0.000068864 -0.000005081 47 6 -0.000055093 0.000036180 0.000034922 48 6 0.000021283 0.000079072 -0.000024759 49 6 -0.000028749 -0.000086313 -0.000072811 50 1 -0.000006714 0.000014517 0.000052807 51 1 -0.000002999 0.000003392 0.000008745 52 1 0.000006995 0.000001419 -0.000001539 53 1 -0.000000751 0.000002919 -0.000004527 54 1 0.000001803 -0.000022255 -0.000000789 55 8 -0.000044308 0.000189942 -0.000035153 56 1 0.000029683 -0.000024897 0.000041614 57 8 -0.000024616 -0.000064015 -0.000025890 58 1 -0.000029440 -0.000048048 0.000042586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268686 RMS 0.000058301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244257 RMS 0.000043521 Search for a local minimum. Step number 41 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 27 35 36 37 38 40 41 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00005 0.00146 0.00203 0.00343 Eigenvalues --- 0.00364 0.00409 0.00628 0.00744 0.01223 Eigenvalues --- 0.01405 0.01595 0.01631 0.01753 0.01948 Eigenvalues --- 0.02157 0.02189 0.02255 0.02261 0.02266 Eigenvalues --- 0.02272 0.02282 0.02289 0.02290 0.02293 Eigenvalues --- 0.02296 0.02297 0.02299 0.02300 0.02303 Eigenvalues --- 0.02306 0.02308 0.02308 0.02310 0.02315 Eigenvalues --- 0.02320 0.02328 0.02381 0.02437 0.02929 Eigenvalues --- 0.03725 0.04163 0.04603 0.04827 0.05400 Eigenvalues --- 0.05503 0.05517 0.05545 0.05549 0.05653 Eigenvalues --- 0.05691 0.05703 0.06243 0.06426 0.06559 Eigenvalues --- 0.06920 0.07745 0.10167 0.13008 0.14439 Eigenvalues --- 0.15302 0.15439 0.15697 0.15901 0.15938 Eigenvalues --- 0.15959 0.15983 0.15994 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16013 Eigenvalues --- 0.16017 0.16028 0.16058 0.16098 0.16107 Eigenvalues --- 0.16219 0.19026 0.21325 0.21636 0.21961 Eigenvalues --- 0.21990 0.22007 0.22014 0.22183 0.22454 Eigenvalues --- 0.22607 0.22952 0.23392 0.23472 0.23728 Eigenvalues --- 0.24221 0.24877 0.25336 0.26470 0.27121 Eigenvalues --- 0.27276 0.29346 0.29392 0.29641 0.29792 Eigenvalues --- 0.30695 0.32552 0.33709 0.33904 0.34346 Eigenvalues --- 0.34611 0.34810 0.35027 0.35056 0.35073 Eigenvalues --- 0.35147 0.35181 0.35206 0.35246 0.35411 Eigenvalues --- 0.35562 0.35843 0.35917 0.35949 0.35958 Eigenvalues --- 0.35971 0.35976 0.35985 0.36004 0.36009 Eigenvalues --- 0.36010 0.36012 0.36025 0.36035 0.36208 Eigenvalues --- 0.36859 0.37313 0.38802 0.39841 0.42689 Eigenvalues --- 0.43474 0.43564 0.43614 0.43678 0.43888 Eigenvalues --- 0.44489 0.46226 0.46918 0.47678 0.47892 Eigenvalues --- 0.48027 0.48042 0.48197 0.48381 0.48451 Eigenvalues --- 0.48585 0.48629 0.50059 0.53267 0.57449 Eigenvalues --- 0.59317 0.90524 0.93977 RFO step: Lambda=-9.78592901D-05 EMin= 1.92646022D-06 Quartic linear search produced a step of -0.02955. Iteration 1 RMS(Cart)= 0.17519092 RMS(Int)= 0.00965689 Iteration 2 RMS(Cart)= 0.03221075 RMS(Int)= 0.00034373 Iteration 3 RMS(Cart)= 0.00062637 RMS(Int)= 0.00003175 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90258 -0.00006 -0.00000 0.00029 0.00029 2.90286 R2 2.89856 -0.00000 -0.00000 -0.00019 -0.00019 2.89837 R3 2.90421 0.00000 0.00000 0.00001 0.00001 2.90421 R4 2.80819 -0.00005 -0.00000 -0.00024 -0.00024 2.80795 R5 2.05791 -0.00002 -0.00000 -0.00013 -0.00013 2.05778 R6 2.06385 -0.00000 -0.00000 0.00003 0.00003 2.06388 R7 2.06360 0.00000 0.00000 0.00016 0.00016 2.06376 R8 2.06517 -0.00001 -0.00000 0.00015 0.00015 2.06532 R9 2.06458 -0.00000 -0.00000 0.00002 0.00002 2.06459 R10 2.06138 -0.00001 -0.00000 -0.00004 -0.00004 2.06134 R11 2.06417 0.00000 -0.00000 -0.00002 -0.00002 2.06416 R12 2.06402 -0.00001 -0.00000 -0.00013 -0.00013 2.06388 R13 2.05862 0.00003 0.00000 -0.00006 -0.00006 2.05856 R14 2.53498 -0.00002 -0.00000 -0.00015 -0.00015 2.53482 R15 1.92367 0.00004 -0.00000 -0.00129 -0.00129 1.92238 R16 2.93705 0.00001 -0.00000 -0.00101 -0.00101 2.93604 R17 2.32889 -0.00006 -0.00000 -0.00059 -0.00059 2.32830 R18 2.89379 -0.00000 0.00000 0.00331 0.00331 2.89710 R19 2.81195 -0.00013 -0.00000 -0.00141 -0.00141 2.81054 R20 2.05688 0.00004 0.00000 -0.00002 -0.00002 2.05686 R21 2.63395 0.00005 -0.00000 -0.00119 -0.00119 2.63276 R22 2.64156 -0.00002 0.00000 0.00066 0.00066 2.64222 R23 2.63329 -0.00008 0.00000 0.00016 0.00016 2.63345 R24 2.04468 0.00001 0.00000 0.00051 0.00051 2.04520 R25 2.62630 0.00003 -0.00000 -0.00013 -0.00013 2.62617 R26 2.04758 -0.00000 -0.00000 -0.00001 -0.00001 2.04758 R27 2.63215 -0.00006 0.00000 0.00009 0.00009 2.63224 R28 2.04725 -0.00001 -0.00000 -0.00001 -0.00002 2.04723 R29 2.62607 0.00003 -0.00000 -0.00003 -0.00003 2.62604 R30 2.04770 -0.00001 -0.00000 0.00001 0.00001 2.04771 R31 2.04749 -0.00001 -0.00000 -0.00002 -0.00002 2.04746 R32 2.79164 -0.00001 0.00000 -0.00853 -0.00853 2.78311 R33 2.57138 -0.00006 -0.00000 -0.00289 -0.00290 2.56849 R34 2.86985 0.00002 -0.00000 0.00283 0.00282 2.87267 R35 2.05666 0.00006 0.00000 -0.00111 -0.00111 2.05555 R36 2.06024 0.00000 0.00000 0.00057 0.00057 2.06081 R37 2.64039 -0.00008 -0.00000 0.00299 0.00300 2.64339 R38 2.63344 0.00001 0.00000 -0.00353 -0.00352 2.62991 R39 2.62780 0.00000 0.00000 -0.00250 -0.00250 2.62530 R40 2.05006 -0.00002 -0.00000 0.00064 0.00064 2.05070 R41 2.63178 -0.00002 -0.00000 0.00236 0.00235 2.63412 R42 2.04774 -0.00001 -0.00000 0.00005 0.00004 2.04779 R43 2.62866 -0.00000 0.00000 -0.00263 -0.00264 2.62602 R44 2.04733 -0.00001 -0.00000 -0.00004 -0.00004 2.04729 R45 2.63230 -0.00004 -0.00000 0.00282 0.00282 2.63512 R46 2.04783 -0.00001 -0.00000 -0.00005 -0.00005 2.04777 R47 2.04521 0.00000 -0.00000 -0.00045 -0.00045 2.04476 R48 2.84265 -0.00008 -0.00000 0.00361 0.00361 2.84625 R49 2.33571 0.00016 -0.00000 -0.00006 -0.00006 2.33565 R50 2.63776 0.00000 0.00000 -0.00046 -0.00046 2.63729 R51 2.63761 0.00001 -0.00000 -0.00066 -0.00066 2.63695 R52 2.62704 0.00002 -0.00000 0.00132 0.00132 2.62836 R53 2.04677 -0.00002 -0.00000 0.00015 0.00015 2.04692 R54 2.63154 -0.00007 0.00000 -0.00068 -0.00068 2.63085 R55 2.04705 -0.00000 -0.00000 0.00005 0.00005 2.04709 R56 2.62997 0.00002 -0.00000 0.00023 0.00023 2.63020 R57 2.04716 -0.00000 -0.00000 -0.00010 -0.00010 2.04707 R58 2.62959 -0.00005 -0.00000 0.00016 0.00016 2.62975 R59 2.04704 -0.00001 0.00000 0.00010 0.00010 2.04714 R60 2.04773 -0.00004 -0.00000 0.00137 0.00137 2.04910 A1 1.91384 -0.00004 -0.00000 -0.00101 -0.00101 1.91282 A2 1.93059 0.00001 0.00000 0.00086 0.00086 1.93145 A3 1.92631 0.00006 0.00000 0.00098 0.00098 1.92729 A4 1.91490 0.00003 0.00000 0.00059 0.00059 1.91549 A5 1.85114 0.00000 -0.00000 -0.00095 -0.00095 1.85019 A6 1.92547 -0.00006 -0.00000 -0.00054 -0.00054 1.92492 A7 1.93965 0.00002 0.00000 -0.00010 -0.00010 1.93955 A8 1.91304 -0.00001 -0.00000 0.00011 0.00011 1.91316 A9 1.93149 -0.00001 -0.00000 -0.00075 -0.00075 1.93074 A10 1.89437 0.00000 0.00000 0.00057 0.00057 1.89493 A11 1.89788 0.00000 0.00000 -0.00067 -0.00067 1.89721 A12 1.88622 -0.00001 -0.00000 0.00088 0.00088 1.88710 A13 1.93898 -0.00001 0.00000 0.00053 0.00053 1.93951 A14 1.93831 0.00000 -0.00000 -0.00041 -0.00041 1.93789 A15 1.91752 -0.00000 -0.00000 -0.00023 -0.00023 1.91729 A16 1.89385 0.00000 0.00000 0.00001 0.00001 1.89386 A17 1.88578 0.00001 0.00000 -0.00014 -0.00014 1.88564 A18 1.88784 0.00000 0.00000 0.00024 0.00024 1.88808 A19 1.93127 -0.00001 0.00000 -0.00004 -0.00004 1.93122 A20 1.91572 0.00000 0.00000 -0.00019 -0.00019 1.91554 A21 1.93791 -0.00001 -0.00000 -0.00091 -0.00091 1.93699 A22 1.88618 0.00001 0.00000 0.00063 0.00063 1.88681 A23 1.89836 0.00000 0.00000 0.00059 0.00059 1.89895 A24 1.89322 0.00001 -0.00000 -0.00003 -0.00003 1.89320 A25 2.21175 0.00001 0.00000 0.00203 0.00202 2.21377 A26 2.05690 0.00000 -0.00000 -0.00228 -0.00229 2.05461 A27 2.00744 -0.00001 -0.00000 -0.00078 -0.00080 2.00664 A28 2.04207 -0.00007 0.00000 0.00007 0.00007 2.04214 A29 2.18229 0.00008 0.00000 0.00187 0.00187 2.18416 A30 2.05874 -0.00001 -0.00000 -0.00198 -0.00198 2.05676 A31 1.98353 -0.00007 0.00000 -0.00261 -0.00261 1.98093 A32 2.02868 -0.00001 -0.00000 0.00281 0.00280 2.03148 A33 1.77706 0.00004 0.00000 -0.00211 -0.00211 1.77495 A34 1.97203 0.00004 -0.00000 -0.00331 -0.00331 1.96872 A35 1.85158 0.00002 0.00000 0.00412 0.00412 1.85570 A36 1.82112 -0.00002 0.00000 0.00213 0.00213 1.82325 A37 2.13647 -0.00004 -0.00000 -0.00301 -0.00301 2.13346 A38 2.07580 0.00006 -0.00000 0.00241 0.00241 2.07821 A39 2.06822 -0.00001 0.00000 0.00044 0.00044 2.06866 A40 2.10686 -0.00000 0.00000 0.00007 0.00007 2.10693 A41 2.10155 -0.00002 -0.00000 -0.00045 -0.00045 2.10109 A42 2.07477 0.00002 0.00000 0.00037 0.00037 2.07514 A43 2.10048 0.00001 -0.00000 -0.00007 -0.00007 2.10041 A44 2.08535 0.00000 0.00000 0.00012 0.00012 2.08547 A45 2.09735 -0.00002 -0.00000 -0.00005 -0.00005 2.09730 A46 2.08317 -0.00000 0.00000 -0.00009 -0.00010 2.08308 A47 2.10066 -0.00002 -0.00000 -0.00038 -0.00038 2.10028 A48 2.09935 0.00002 0.00000 0.00047 0.00047 2.09983 A49 2.09749 0.00000 0.00000 0.00028 0.00028 2.09777 A50 2.09708 0.00002 0.00000 0.00004 0.00004 2.09712 A51 2.08860 -0.00002 -0.00000 -0.00031 -0.00031 2.08829 A52 2.11000 -0.00000 -0.00000 -0.00066 -0.00066 2.10934 A53 2.09220 0.00005 0.00000 0.00149 0.00149 2.09370 A54 2.08098 -0.00004 -0.00000 -0.00084 -0.00084 2.08015 A55 2.05376 -0.00022 -0.00000 0.00212 0.00188 2.05564 A56 2.10363 -0.00003 -0.00000 -0.00129 -0.00153 2.10210 A57 2.12549 0.00024 0.00000 -0.00176 -0.00200 2.12350 A58 2.03048 -0.00001 0.00000 0.00497 0.00492 2.03539 A59 1.91500 -0.00007 -0.00000 -0.01333 -0.01333 1.90167 A60 1.85898 0.00000 -0.00000 0.00935 0.00930 1.86828 A61 1.90050 0.00014 0.00000 -0.00355 -0.00356 1.89695 A62 1.90086 -0.00007 -0.00000 0.00447 0.00439 1.90526 A63 1.84931 -0.00000 0.00000 -0.00205 -0.00202 1.84729 A64 2.06429 0.00021 0.00000 -0.01147 -0.01156 2.05272 A65 2.14582 -0.00022 -0.00000 0.01256 0.01246 2.15829 A66 2.07231 0.00001 0.00000 -0.00024 -0.00029 2.07202 A67 2.10842 -0.00001 -0.00000 0.00004 0.00006 2.10848 A68 2.08776 0.00001 -0.00000 0.00057 0.00056 2.08832 A69 2.08700 0.00001 0.00000 -0.00061 -0.00062 2.08638 A70 2.09599 0.00001 0.00000 0.00041 0.00041 2.09640 A71 2.09015 -0.00000 -0.00000 -0.00018 -0.00018 2.08996 A72 2.09701 -0.00001 -0.00000 -0.00022 -0.00022 2.09679 A73 2.08496 0.00000 0.00000 -0.00088 -0.00088 2.08408 A74 2.09895 0.00000 -0.00000 -0.00000 -0.00000 2.09895 A75 2.09926 -0.00001 -0.00000 0.00089 0.00089 2.10015 A76 2.10019 -0.00003 -0.00000 0.00070 0.00070 2.10088 A77 2.09557 0.00001 -0.00000 0.00068 0.00068 2.09625 A78 2.08742 0.00002 0.00000 -0.00138 -0.00138 2.08605 A79 2.10449 0.00002 0.00000 -0.00002 0.00001 2.10449 A80 2.09611 -0.00003 -0.00000 0.00189 0.00188 2.09798 A81 2.08254 0.00001 0.00000 -0.00186 -0.00187 2.08067 A82 2.08361 0.00013 -0.00000 -0.00303 -0.00303 2.08058 A83 2.12895 -0.00017 -0.00000 0.00174 0.00173 2.13068 A84 2.07060 0.00004 0.00000 0.00132 0.00132 2.07191 A85 2.07542 0.00003 0.00000 0.00658 0.00658 2.08199 A86 2.11585 -0.00000 0.00000 -0.00773 -0.00774 2.10812 A87 2.08715 -0.00003 -0.00000 0.00168 0.00167 2.08882 A88 2.09744 0.00002 0.00000 -0.00139 -0.00139 2.09605 A89 2.08973 -0.00000 -0.00000 0.00290 0.00290 2.09263 A90 2.09602 -0.00002 0.00000 -0.00151 -0.00151 2.09451 A91 2.09647 -0.00001 -0.00000 0.00065 0.00064 2.09711 A92 2.08991 0.00000 0.00000 -0.00092 -0.00092 2.08899 A93 2.09679 0.00000 0.00000 0.00029 0.00029 2.09708 A94 2.09183 -0.00001 -0.00000 -0.00037 -0.00038 2.09145 A95 2.09577 0.00001 0.00000 0.00058 0.00058 2.09636 A96 2.09557 -0.00000 -0.00000 -0.00020 -0.00020 2.09537 A97 2.09700 0.00003 0.00000 0.00059 0.00059 2.09760 A98 2.09751 -0.00002 -0.00000 -0.00006 -0.00006 2.09745 A99 2.08867 -0.00001 -0.00000 -0.00053 -0.00053 2.08814 A100 2.09622 -0.00001 -0.00000 -0.00102 -0.00102 2.09520 A101 2.09986 -0.00001 -0.00000 -0.00159 -0.00159 2.09827 A102 2.08690 0.00002 0.00000 0.00272 0.00271 2.08961 D1 3.10927 -0.00000 -0.00000 0.00990 0.00990 3.11917 D2 -1.08000 0.00000 0.00000 0.01062 0.01062 -1.06939 D3 0.99870 -0.00002 -0.00000 0.01132 0.01132 1.01001 D4 -1.05968 0.00001 0.00000 0.01052 0.01052 -1.04916 D5 1.03424 0.00002 0.00000 0.01124 0.01124 1.04547 D6 3.11294 -0.00000 -0.00000 0.01194 0.01194 3.12488 D7 1.07617 -0.00001 0.00000 0.01108 0.01108 1.08725 D8 -3.11310 -0.00001 0.00000 0.01180 0.01180 -3.10130 D9 -1.03441 -0.00003 -0.00000 0.01250 0.01250 -1.02190 D10 -3.13314 -0.00002 -0.00000 0.00344 0.00344 -3.12970 D11 -1.02350 -0.00002 -0.00000 0.00353 0.00353 -1.01997 D12 1.06434 -0.00002 -0.00000 0.00342 0.00342 1.06777 D13 1.02637 -0.00002 -0.00000 0.00265 0.00265 1.02902 D14 3.13601 -0.00002 -0.00000 0.00274 0.00274 3.13875 D15 -1.05933 -0.00002 -0.00000 0.00263 0.00263 -1.05670 D16 -1.05316 0.00003 0.00000 0.00352 0.00353 -1.04964 D17 1.05648 0.00003 0.00000 0.00362 0.00362 1.06009 D18 -3.13887 0.00003 0.00000 0.00351 0.00351 -3.13536 D19 -3.11412 0.00002 0.00000 -0.00620 -0.00619 -3.12032 D20 -1.03392 0.00003 0.00000 -0.00556 -0.00556 -1.03948 D21 1.05921 0.00003 0.00000 -0.00630 -0.00630 1.05291 D22 -1.00051 -0.00001 0.00000 -0.00652 -0.00652 -1.00703 D23 1.07969 -0.00000 0.00000 -0.00589 -0.00589 1.07380 D24 -3.11037 -0.00000 0.00000 -0.00662 -0.00662 -3.11699 D25 1.03272 -0.00003 -0.00000 -0.00765 -0.00765 1.02508 D26 3.11293 -0.00002 0.00000 -0.00701 -0.00701 3.10591 D27 -1.07713 -0.00002 -0.00000 -0.00775 -0.00775 -1.08488 D28 -1.06954 -0.00002 -0.00000 0.01226 0.01226 -1.05728 D29 2.20678 -0.00006 0.00000 0.02210 0.02210 2.22888 D30 -3.14130 -0.00001 -0.00000 0.01350 0.01350 -3.12780 D31 0.13503 -0.00004 0.00000 0.02333 0.02334 0.15836 D32 1.06931 -0.00001 -0.00000 0.01364 0.01364 1.08295 D33 -1.93755 -0.00005 0.00000 0.02347 0.02348 -1.91407 D34 -3.09062 -0.00007 -0.00000 -0.00249 -0.00249 -3.09311 D35 0.03640 -0.00006 -0.00000 -0.00544 -0.00544 0.03097 D36 -0.08047 -0.00003 -0.00001 -0.01219 -0.01220 -0.09267 D37 3.04655 -0.00002 -0.00001 -0.01513 -0.01514 3.03141 D38 1.42184 -0.00003 -0.00000 -0.00131 -0.00131 1.42052 D39 -0.91200 -0.00002 0.00000 0.00366 0.00366 -0.90834 D40 -2.87829 -0.00001 -0.00000 0.00121 0.00122 -2.87708 D41 -1.70625 -0.00004 -0.00000 0.00139 0.00138 -1.70487 D42 2.24310 -0.00002 0.00000 0.00636 0.00636 2.24946 D43 0.27681 -0.00002 -0.00000 0.00391 0.00391 0.28072 D44 0.04892 -0.00000 0.00000 0.04737 0.04737 0.09629 D45 3.11046 0.00001 0.00000 0.04500 0.04500 -3.12773 D46 2.40919 -0.00004 0.00000 0.04542 0.04543 2.45462 D47 -0.81246 -0.00003 -0.00000 0.04305 0.04306 -0.76940 D48 -1.88905 -0.00003 0.00000 0.04875 0.04875 -1.84030 D49 1.17248 -0.00002 0.00000 0.04638 0.04638 1.21886 D50 -1.78644 -0.00006 0.00000 -0.06948 -0.06949 -1.85593 D51 1.38109 -0.00008 0.00000 -0.02959 -0.02957 1.35152 D52 2.15776 0.00000 0.00001 -0.06483 -0.06484 2.09292 D53 -0.95790 -0.00002 0.00001 -0.02494 -0.02492 -0.98282 D54 0.15443 -0.00003 0.00001 -0.06939 -0.06939 0.08504 D55 -2.96123 -0.00005 0.00000 -0.02950 -0.02948 -2.99070 D56 3.07642 -0.00000 0.00000 0.00090 0.00090 3.07733 D57 -0.06966 0.00001 -0.00000 -0.00109 -0.00109 -0.07075 D58 0.01456 -0.00001 0.00000 0.00317 0.00317 0.01773 D59 -3.13153 -0.00001 0.00000 0.00118 0.00118 -3.13034 D60 -3.08319 0.00000 -0.00000 0.00074 0.00074 -3.08245 D61 0.05770 0.00000 -0.00000 0.00026 0.00026 0.05795 D62 -0.01850 0.00001 -0.00000 -0.00170 -0.00170 -0.02020 D63 3.12239 0.00001 -0.00000 -0.00219 -0.00219 3.12020 D64 -0.00180 0.00001 -0.00000 -0.00215 -0.00215 -0.00395 D65 3.13599 0.00000 -0.00000 -0.00246 -0.00246 3.13353 D66 -3.13897 0.00000 0.00000 -0.00019 -0.00019 -3.13916 D67 -0.00119 -0.00000 -0.00000 -0.00049 -0.00049 -0.00168 D68 -0.00735 0.00000 -0.00000 -0.00040 -0.00040 -0.00774 D69 3.13748 -0.00000 -0.00000 0.00034 0.00034 3.13783 D70 3.13808 0.00001 0.00000 -0.00009 -0.00009 3.13799 D71 -0.00027 0.00000 -0.00000 0.00065 0.00065 0.00038 D72 0.00345 -0.00001 0.00000 0.00185 0.00185 0.00530 D73 -3.13263 -0.00000 0.00000 0.00001 0.00001 -3.13261 D74 -3.14138 -0.00000 0.00000 0.00111 0.00111 -3.14026 D75 0.00573 -0.00000 0.00000 -0.00073 -0.00073 0.00500 D76 0.00965 0.00000 0.00000 -0.00081 -0.00080 0.00885 D77 -3.13124 -0.00000 0.00000 -0.00032 -0.00032 -3.13156 D78 -3.13743 -0.00000 0.00000 0.00103 0.00103 -3.13640 D79 0.00487 -0.00001 0.00000 0.00151 0.00151 0.00638 D80 1.90798 -0.00016 0.00000 -0.18563 -0.18560 1.72238 D81 -2.20852 -0.00003 0.00001 -0.19784 -0.19780 -2.40633 D82 -0.21430 -0.00007 0.00001 -0.20180 -0.20183 -0.41613 D83 -1.25989 -0.00015 0.00001 -0.22605 -0.22603 -1.48592 D84 0.90679 -0.00002 0.00001 -0.23825 -0.23823 0.66856 D85 2.90101 -0.00005 0.00001 -0.24221 -0.24225 2.65876 D86 2.93988 -0.00007 0.00000 0.03898 0.03901 2.97889 D87 -0.19302 -0.00008 0.00000 0.03576 0.03580 -0.15722 D88 -0.17470 -0.00009 0.00000 0.08048 0.08045 -0.09425 D89 2.97559 -0.00009 0.00000 0.07726 0.07723 3.05283 D90 2.71898 0.00005 0.00000 0.22564 0.22563 2.94460 D91 -0.46532 0.00003 0.00000 0.24917 0.24916 -0.21616 D92 0.54487 0.00002 0.00000 0.24283 0.24283 0.78770 D93 -2.63943 0.00000 0.00000 0.26636 0.26636 -2.37307 D94 -1.46422 -0.00001 0.00000 0.24477 0.24478 -1.21944 D95 1.63467 -0.00003 -0.00000 0.26829 0.26831 1.90298 D96 3.09392 -0.00000 0.00000 0.02335 0.02319 3.11711 D97 -0.05267 -0.00000 -0.00000 0.02302 0.02289 -0.02978 D98 -0.00680 0.00002 0.00000 0.00050 0.00052 -0.00628 D99 3.12980 0.00002 -0.00000 0.00017 0.00022 3.13001 D100 -3.09561 -0.00000 -0.00000 -0.02179 -0.02194 -3.11754 D101 0.05707 -0.00002 -0.00000 -0.02282 -0.02294 0.03413 D102 0.00309 -0.00002 -0.00000 0.00158 0.00158 0.00468 D103 -3.12742 -0.00003 -0.00000 0.00055 0.00058 -3.12683 D104 0.00535 -0.00001 -0.00000 -0.00155 -0.00158 0.00377 D105 3.13799 -0.00000 0.00000 -0.00030 -0.00030 3.13768 D106 -3.13125 -0.00001 0.00000 -0.00123 -0.00129 -3.13253 D107 0.00139 -0.00000 0.00000 0.00002 -0.00001 0.00138 D108 -0.00010 -0.00000 0.00000 0.00052 0.00054 0.00044 D109 3.13587 0.00000 -0.00000 0.00233 0.00234 3.13821 D110 -3.13270 -0.00001 -0.00000 -0.00073 -0.00075 -3.13345 D111 0.00327 -0.00000 -0.00000 0.00107 0.00106 0.00432 D112 -0.00358 0.00000 -0.00000 0.00154 0.00155 -0.00202 D113 3.13703 0.00001 0.00000 -0.00116 -0.00118 3.13585 D114 -3.13954 -0.00000 0.00000 -0.00026 -0.00025 -3.13979 D115 0.00106 0.00001 0.00000 -0.00297 -0.00298 -0.00192 D116 0.00206 0.00001 0.00000 -0.00262 -0.00264 -0.00058 D117 3.13266 0.00002 0.00000 -0.00157 -0.00163 3.13103 D118 -3.13854 -0.00000 0.00000 0.00007 0.00008 -3.13847 D119 -0.00795 0.00001 0.00000 0.00112 0.00109 -0.00686 D120 2.05116 -0.00001 0.00001 -0.16567 -0.16566 1.88550 D121 -1.19569 -0.00002 0.00001 -0.15972 -0.15972 -1.35541 D122 -1.09883 -0.00001 0.00000 -0.16256 -0.16255 -1.26138 D123 1.93750 -0.00001 0.00000 -0.15661 -0.15661 1.78089 D124 3.06096 -0.00001 -0.00000 -0.00019 -0.00016 3.06079 D125 -0.08406 -0.00000 -0.00000 0.00180 0.00182 -0.08223 D126 0.02286 -0.00000 0.00000 -0.00545 -0.00546 0.01741 D127 -3.12215 -0.00000 -0.00000 -0.00346 -0.00347 -3.12562 D128 -3.04303 0.00000 -0.00000 -0.00572 -0.00569 -3.04873 D129 0.07649 0.00002 0.00000 0.00024 0.00026 0.07675 D130 -0.00740 0.00000 -0.00000 0.00056 0.00056 -0.00684 D131 3.11213 0.00002 0.00000 0.00652 0.00651 3.11864 D132 -0.02004 0.00000 -0.00000 0.00602 0.00603 -0.01401 D133 3.12776 0.00000 -0.00000 0.00348 0.00348 3.13124 D134 3.12499 -0.00000 0.00000 0.00402 0.00403 3.12902 D135 -0.01040 -0.00000 0.00000 0.00148 0.00148 -0.00892 D136 0.00163 0.00000 0.00000 -0.00166 -0.00166 -0.00003 D137 -3.13402 -0.00000 -0.00000 -0.00274 -0.00274 -3.13676 D138 3.13699 0.00000 0.00000 0.00089 0.00090 3.13789 D139 0.00134 -0.00001 0.00000 -0.00019 -0.00019 0.00115 D140 0.01384 -0.00000 -0.00000 -0.00322 -0.00322 0.01062 D141 -3.12601 -0.00001 -0.00000 -0.00361 -0.00361 -3.12962 D142 -3.13369 0.00000 -0.00000 -0.00213 -0.00214 -3.13583 D143 0.00964 -0.00000 -0.00000 -0.00252 -0.00252 0.00712 D144 -0.01092 0.00000 0.00000 0.00375 0.00376 -0.00716 D145 -3.13062 -0.00002 -0.00000 -0.00211 -0.00211 -3.13273 D146 3.12894 0.00001 0.00000 0.00415 0.00415 3.13308 D147 0.00924 -0.00001 -0.00000 -0.00172 -0.00172 0.00752 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 1.035126 0.001800 NO RMS Displacement 0.188128 0.001200 NO Predicted change in Energy=-8.904139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242542 2.638884 1.385249 2 6 0 -1.503845 3.897952 0.906953 3 1 0 -1.655945 4.061186 -0.158874 4 1 0 -1.876436 4.769811 1.449033 5 1 0 -0.432182 3.811284 1.098516 6 6 0 -1.978919 2.424783 2.880930 7 1 0 -2.484213 1.526826 3.245387 8 1 0 -0.909292 2.325994 3.080363 9 1 0 -2.353686 3.277328 3.448898 10 6 0 -3.753674 2.769792 1.137807 11 1 0 -4.281143 1.883523 1.497574 12 1 0 -4.141939 3.637484 1.675556 13 1 0 -3.965558 2.897980 0.076987 14 7 0 -1.710531 1.433265 0.698698 15 6 0 -1.711600 1.193077 -0.620993 16 6 0 -1.152763 -0.179074 -1.088800 17 6 0 -2.165655 -1.323863 -0.971146 18 6 0 -3.489810 -1.108881 -0.595130 19 6 0 -4.403031 -2.161260 -0.571859 20 6 0 -4.005318 -3.443980 -0.929266 21 6 0 -2.686910 -3.666021 -1.320077 22 6 0 -1.778876 -2.614384 -1.345223 23 1 0 -0.759841 -2.803703 -1.660874 24 1 0 -2.364849 -4.659378 -1.609415 25 1 0 -4.714494 -4.262669 -0.907783 26 1 0 -5.426189 -1.972983 -0.268974 27 1 0 -3.824219 -0.119838 -0.310039 28 7 0 0.196837 -0.549651 -0.585573 29 6 0 1.323680 -0.485433 -1.531677 30 6 0 2.193236 0.760017 -1.471743 31 6 0 3.399203 0.743458 -2.180312 32 6 0 4.231071 1.856018 -2.195092 33 6 0 3.872218 3.006947 -1.495381 34 6 0 2.678050 3.029200 -0.785068 35 6 0 1.843802 1.911895 -0.773265 36 1 0 0.923073 1.946262 -0.205913 37 1 0 2.390558 3.916105 -0.232788 38 1 0 4.520649 3.874811 -1.502721 39 1 0 5.163213 1.823093 -2.746733 40 1 0 3.691754 -0.150574 -2.721372 41 1 0 1.955732 -1.359011 -1.388258 42 1 0 0.905304 -0.582023 -2.534123 43 6 0 0.356825 -1.005710 0.684780 44 6 0 1.689562 -1.571105 1.100348 45 6 0 2.500594 -0.839598 1.969148 46 6 0 3.689672 -1.386439 2.439864 47 6 0 4.067247 -2.671408 2.059765 48 6 0 3.251450 -3.408908 1.206655 49 6 0 2.067218 -2.860508 0.723521 50 1 0 1.433148 -3.444711 0.065908 51 1 0 3.534359 -4.413456 0.916168 52 1 0 4.991289 -3.098328 2.430357 53 1 0 4.318952 -0.809117 3.106341 54 1 0 2.203426 0.155894 2.275700 55 8 0 -0.560333 -0.977251 1.512812 56 1 0 -1.008009 -0.006912 -2.153749 57 8 0 -2.135384 1.965658 -1.482129 58 1 0 -1.417181 0.649866 1.277570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1786968 0.1349444 0.1034982 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2943.3989601522 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.09D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.08D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999850 -0.016958 0.000215 0.003396 Ang= -1.98 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46240428. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3581. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1456 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3581. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3434 3354. Error on total polarization charges = 0.02378 SCF Done: E(RB3LYP) = -1267.99658363 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186417 -0.000072615 0.000190576 2 6 0.000115546 -0.000150459 -0.000239505 3 1 0.000012565 0.000050971 0.000039490 4 1 0.000020647 -0.000031496 -0.000031957 5 1 -0.000071477 0.000090223 0.000019951 6 6 -0.000104294 0.000035660 -0.000034847 7 1 0.000003804 0.000028180 0.000032795 8 1 -0.000009834 0.000007501 -0.000046774 9 1 -0.000033153 -0.000005603 0.000004591 10 6 -0.000094293 -0.000045352 0.000199694 11 1 0.000020843 0.000010300 0.000004392 12 1 0.000048311 0.000086123 -0.000019933 13 1 0.000122931 -0.000003652 -0.000071329 14 7 0.000620708 0.000929165 0.000163416 15 6 -0.000293600 0.000314021 -0.000124358 16 6 0.000378903 -0.000222223 -0.000357925 17 6 0.000719427 -0.000782896 0.000620957 18 6 -0.000391836 0.000434829 -0.000306001 19 6 -0.000031267 0.000065325 0.000188269 20 6 0.000103505 -0.000096567 0.000030518 21 6 -0.000081394 0.000052181 -0.000153629 22 6 0.000027187 0.000346931 0.000090204 23 1 0.000018770 0.000164654 -0.000169056 24 1 0.000024483 0.000017154 0.000018918 25 1 -0.000010200 -0.000027623 0.000008723 26 1 0.000020590 0.000005955 0.000011372 27 1 0.000077699 -0.000050865 -0.000064417 28 7 -0.001058244 -0.000058781 -0.000354833 29 6 0.000001567 0.000487069 0.000116049 30 6 0.000858423 -0.000506486 0.000025632 31 6 0.000033756 0.000178512 0.000109490 32 6 -0.000141634 -0.000085337 0.000071469 33 6 0.000166488 -0.000020340 -0.000082228 34 6 -0.000228912 -0.000039860 0.000014128 35 6 -0.000264126 0.000224055 -0.000168691 36 1 0.000021639 -0.000075705 -0.000127254 37 1 0.000082240 0.000024516 0.000026845 38 1 -0.000020309 -0.000002308 -0.000020741 39 1 0.000034112 0.000039056 0.000007392 40 1 0.000061756 0.000194215 -0.000032059 41 1 -0.000170450 -0.000128733 -0.000026949 42 1 0.000342919 0.000234463 0.000093212 43 6 -0.000139765 -0.000613798 -0.000104886 44 6 -0.000558742 0.000543315 0.000097335 45 6 0.000414871 -0.000018089 -0.000128559 46 6 0.000010514 -0.000162174 0.000066662 47 6 -0.000039696 0.000099347 0.000018272 48 6 0.000206269 0.000056978 -0.000149277 49 6 -0.000045415 -0.000257779 -0.000557417 50 1 -0.000294221 -0.000107797 0.000494110 51 1 -0.000015209 0.000007680 0.000031210 52 1 -0.000027331 0.000019297 0.000020418 53 1 -0.000020176 -0.000010501 -0.000032834 54 1 -0.000023256 0.000002666 -0.000007277 55 8 -0.000354092 -0.000583114 0.000066512 56 1 0.000159831 -0.000380901 0.000264660 57 8 -0.000035801 0.000252402 0.000202809 58 1 -0.000357995 -0.000461689 0.000062662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058244 RMS 0.000247522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003334186 RMS 0.000348189 Search for a local minimum. Step number 42 out of a maximum of 319 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 29 31 38 41 42 DE= -9.81D-05 DEPred=-8.90D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.01D-01 DXNew= 3.0308D-01 2.7023D+00 Trust test= 1.10D+00 RLast= 9.01D-01 DXMaxT set to 3.03D-01 ITU= 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 ITU= 0 0 Eigenvalues --- -0.00746 0.00000 0.00064 0.00093 0.00328 Eigenvalues --- 0.00360 0.00402 0.00637 0.00649 0.00896 Eigenvalues --- 0.01110 0.01356 0.01617 0.01707 0.01909 Eigenvalues --- 0.01984 0.02174 0.02199 0.02254 0.02262 Eigenvalues --- 0.02266 0.02271 0.02280 0.02290 0.02293 Eigenvalues --- 0.02294 0.02296 0.02298 0.02299 0.02301 Eigenvalues --- 0.02304 0.02306 0.02307 0.02309 0.02314 Eigenvalues --- 0.02319 0.02320 0.02338 0.02382 0.02813 Eigenvalues --- 0.03380 0.03763 0.04432 0.04670 0.04908 Eigenvalues --- 0.05492 0.05510 0.05524 0.05542 0.05619 Eigenvalues --- 0.05690 0.05695 0.06271 0.06333 0.06389 Eigenvalues --- 0.06874 0.07527 0.09571 0.12569 0.13401 Eigenvalues --- 0.14862 0.15338 0.15517 0.15696 0.15851 Eigenvalues --- 0.15938 0.15947 0.15990 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16007 0.16008 0.16009 Eigenvalues --- 0.16018 0.16022 0.16035 0.16069 0.16130 Eigenvalues --- 0.16162 0.16520 0.18615 0.21228 0.21787 Eigenvalues --- 0.21960 0.21995 0.22007 0.22033 0.22172 Eigenvalues --- 0.22384 0.22862 0.23280 0.23447 0.23669 Eigenvalues --- 0.23834 0.24362 0.24945 0.25220 0.26346 Eigenvalues --- 0.27178 0.28813 0.29301 0.29382 0.29742 Eigenvalues --- 0.30507 0.31978 0.32893 0.33749 0.34266 Eigenvalues --- 0.34351 0.34848 0.35027 0.35056 0.35071 Eigenvalues --- 0.35145 0.35181 0.35206 0.35241 0.35381 Eigenvalues --- 0.35595 0.35747 0.35878 0.35935 0.35955 Eigenvalues --- 0.35968 0.35972 0.35984 0.35996 0.36006 Eigenvalues --- 0.36010 0.36012 0.36026 0.36035 0.36156 Eigenvalues --- 0.36666 0.36982 0.38350 0.39874 0.41453 Eigenvalues --- 0.43464 0.43560 0.43577 0.43709 0.43894 Eigenvalues --- 0.44135 0.45953 0.46828 0.47425 0.47886 Eigenvalues --- 0.47964 0.48044 0.48194 0.48373 0.48456 Eigenvalues --- 0.48584 0.48622 0.48795 0.52248 0.57401 Eigenvalues --- 0.59059 0.90491 0.94043 Eigenvalue 2 is 1.04D-06 Eigenvector: D85 D84 D83 D82 D81 1 -0.32525 -0.31981 -0.30832 -0.26583 -0.26038 D80 D120 D122 D121 D123 1 -0.24889 -0.23341 -0.22853 -0.22179 -0.21691 Use linear search instead of GDIIS. RFO step: Lambda=-8.17092790D-03 EMin=-7.46263696D-03 I= 1 Eig= -7.46D-03 Dot1= -1.41D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.41D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.26D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18704150 RMS(Int)= 0.01196919 Iteration 2 RMS(Cart)= 0.03747987 RMS(Int)= 0.00045342 Iteration 3 RMS(Cart)= 0.00098366 RMS(Int)= 0.00018256 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00018256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90286 -0.00020 0.00000 -0.00242 -0.00242 2.90044 R2 2.89837 0.00014 0.00000 0.00039 0.00039 2.89877 R3 2.90421 -0.00000 0.00000 0.00297 0.00297 2.90718 R4 2.80795 -0.00008 0.00000 0.00573 0.00573 2.81368 R5 2.05778 0.00002 0.00000 -0.00288 -0.00288 2.05490 R6 2.06388 -0.00004 0.00000 -0.00024 -0.00024 2.06364 R7 2.06376 -0.00003 0.00000 0.00064 0.00064 2.06440 R8 2.06532 -0.00004 0.00000 -0.00081 -0.00081 2.06451 R9 2.06459 -0.00003 0.00000 0.00013 0.00013 2.06473 R10 2.06134 0.00001 0.00000 -0.00011 -0.00011 2.06122 R11 2.06416 -0.00001 0.00000 0.00003 0.00003 2.06419 R12 2.06388 0.00005 0.00000 0.00010 0.00010 2.06399 R13 2.05856 0.00011 0.00000 0.00299 0.00299 2.06154 R14 2.53482 -0.00034 0.00000 0.00514 0.00514 2.53997 R15 1.92238 0.00050 0.00000 0.00198 0.00198 1.92437 R16 2.93604 0.00102 0.00000 0.03478 0.03478 2.97082 R17 2.32830 0.00018 0.00000 -0.00486 -0.00486 2.32344 R18 2.89710 -0.00026 0.00000 -0.01203 -0.01203 2.88507 R19 2.81054 0.00079 0.00000 0.00749 0.00749 2.81803 R20 2.05686 0.00028 0.00000 0.00924 0.00924 2.06610 R21 2.63276 0.00049 0.00000 0.00649 0.00649 2.63925 R22 2.64222 -0.00034 0.00000 -0.00450 -0.00449 2.63773 R23 2.63345 -0.00018 0.00000 -0.00444 -0.00444 2.62901 R24 2.04520 -0.00009 0.00000 -0.00352 -0.00352 2.04167 R25 2.62617 0.00003 0.00000 0.00119 0.00119 2.62735 R26 2.04758 -0.00000 0.00000 0.00018 0.00018 2.04776 R27 2.63224 -0.00013 0.00000 -0.00187 -0.00187 2.63037 R28 2.04723 -0.00001 0.00000 -0.00014 -0.00014 2.04709 R29 2.62604 0.00008 0.00000 0.00083 0.00083 2.62687 R30 2.04771 -0.00002 0.00000 -0.00098 -0.00098 2.04673 R31 2.04746 -0.00023 0.00000 -0.00073 -0.00073 2.04673 R32 2.78311 0.00008 0.00000 0.00641 0.00641 2.78951 R33 2.56849 0.00108 0.00000 0.01337 0.01337 2.58185 R34 2.87267 -0.00027 0.00000 0.00793 0.00793 2.88061 R35 2.05555 0.00017 0.00000 0.00984 0.00984 2.06539 R36 2.06081 0.00034 0.00000 0.00488 0.00488 2.06569 R37 2.64339 -0.00017 0.00000 -0.00204 -0.00203 2.64135 R38 2.62991 0.00010 0.00000 -0.00153 -0.00153 2.62838 R39 2.62530 0.00002 0.00000 0.00055 0.00056 2.62586 R40 2.05070 -0.00013 0.00000 -0.00341 -0.00341 2.04729 R41 2.63412 -0.00002 0.00000 -0.00054 -0.00054 2.63358 R42 2.04779 -0.00001 0.00000 -0.00001 -0.00001 2.04778 R43 2.62602 0.00004 0.00000 -0.00223 -0.00224 2.62379 R44 2.04729 -0.00002 0.00000 -0.00059 -0.00059 2.04669 R45 2.63512 -0.00000 0.00000 -0.00056 -0.00057 2.63455 R46 2.04777 -0.00001 0.00000 -0.00008 -0.00008 2.04770 R47 2.04476 0.00002 0.00000 -0.00377 -0.00377 2.04099 R48 2.84625 -0.00002 0.00000 -0.01213 -0.01213 2.83413 R49 2.33565 -0.00021 0.00000 0.00104 0.00104 2.33669 R50 2.63729 -0.00030 0.00000 0.00324 0.00324 2.64053 R51 2.63695 0.00030 0.00000 -0.00064 -0.00064 2.63631 R52 2.62836 0.00009 0.00000 0.00005 0.00005 2.62841 R53 2.04692 0.00000 0.00000 -0.00136 -0.00136 2.04556 R54 2.63085 -0.00012 0.00000 -0.00169 -0.00169 2.62916 R55 2.04709 -0.00001 0.00000 -0.00013 -0.00013 2.04696 R56 2.63020 0.00002 0.00000 0.00049 0.00049 2.63069 R57 2.04707 0.00000 0.00000 0.00005 0.00005 2.04711 R58 2.62975 -0.00017 0.00000 -0.00302 -0.00302 2.62673 R59 2.04714 -0.00002 0.00000 -0.00053 -0.00053 2.04661 R60 2.04910 -0.00055 0.00000 -0.00972 -0.00972 2.03939 A1 1.91282 0.00003 0.00000 0.00993 0.00998 1.92280 A2 1.93145 -0.00005 0.00000 -0.00451 -0.00455 1.92690 A3 1.92729 -0.00002 0.00000 -0.01712 -0.01716 1.91013 A4 1.91549 0.00001 0.00000 0.00008 0.00006 1.91555 A5 1.85019 0.00008 0.00000 0.00944 0.00948 1.85967 A6 1.92492 -0.00004 0.00000 0.00290 0.00280 1.92772 A7 1.93955 0.00008 0.00000 0.00325 0.00321 1.94277 A8 1.91316 -0.00007 0.00000 -0.00743 -0.00743 1.90573 A9 1.93074 0.00005 0.00000 0.00678 0.00676 1.93750 A10 1.89493 -0.00003 0.00000 -0.00654 -0.00655 1.88838 A11 1.89721 -0.00000 0.00000 0.00490 0.00484 1.90206 A12 1.88710 -0.00003 0.00000 -0.00122 -0.00121 1.88589 A13 1.93951 -0.00001 0.00000 -0.00396 -0.00396 1.93555 A14 1.93789 0.00003 0.00000 0.00434 0.00433 1.94223 A15 1.91729 0.00004 0.00000 0.00256 0.00256 1.91985 A16 1.89386 -0.00002 0.00000 -0.00100 -0.00100 1.89287 A17 1.88564 -0.00002 0.00000 -0.00117 -0.00117 1.88448 A18 1.88808 -0.00003 0.00000 -0.00088 -0.00089 1.88719 A19 1.93122 -0.00001 0.00000 -0.00032 -0.00032 1.93091 A20 1.91554 0.00011 0.00000 0.01021 0.01016 1.92570 A21 1.93699 0.00004 0.00000 0.00873 0.00869 1.94568 A22 1.88681 -0.00003 0.00000 -0.00504 -0.00504 1.88176 A23 1.89895 -0.00005 0.00000 -0.01063 -0.01062 1.88833 A24 1.89320 -0.00006 0.00000 -0.00352 -0.00361 1.88959 A25 2.21377 -0.00080 0.00000 -0.01160 -0.01281 2.20096 A26 2.05461 0.00040 0.00000 0.01376 0.01255 2.06716 A27 2.00664 0.00040 0.00000 0.00877 0.00755 2.01419 A28 2.04214 0.00164 0.00000 0.01886 0.01885 2.06099 A29 2.18416 -0.00111 0.00000 -0.01794 -0.01796 2.16621 A30 2.05676 -0.00053 0.00000 -0.00106 -0.00107 2.05568 A31 1.98093 -0.00065 0.00000 0.00381 0.00322 1.98415 A32 2.03148 0.00065 0.00000 -0.00888 -0.00987 2.02162 A33 1.77495 -0.00021 0.00000 -0.01232 -0.01271 1.76224 A34 1.96872 0.00056 0.00000 0.04917 0.04907 2.01779 A35 1.85570 0.00008 0.00000 -0.00967 -0.00912 1.84657 A36 1.82325 -0.00059 0.00000 -0.03545 -0.03544 1.78781 A37 2.13346 -0.00051 0.00000 -0.01042 -0.01042 2.12304 A38 2.07821 0.00064 0.00000 0.01654 0.01652 2.09473 A39 2.06866 -0.00014 0.00000 -0.00675 -0.00677 2.06189 A40 2.10693 0.00003 0.00000 0.00333 0.00330 2.11024 A41 2.10109 0.00003 0.00000 0.00923 0.00923 2.11032 A42 2.07514 -0.00006 0.00000 -0.01252 -0.01252 2.06262 A43 2.10041 -0.00001 0.00000 0.00066 0.00064 2.10105 A44 2.08547 -0.00001 0.00000 -0.00220 -0.00219 2.08327 A45 2.09730 0.00001 0.00000 0.00156 0.00156 2.09886 A46 2.08308 -0.00002 0.00000 -0.00179 -0.00180 2.08127 A47 2.10028 0.00004 0.00000 0.00771 0.00772 2.10800 A48 2.09983 -0.00002 0.00000 -0.00593 -0.00592 2.09390 A49 2.09777 0.00005 0.00000 -0.00051 -0.00052 2.09725 A50 2.09712 -0.00001 0.00000 -0.00083 -0.00083 2.09629 A51 2.08829 -0.00004 0.00000 0.00133 0.00133 2.08962 A52 2.10934 0.00008 0.00000 0.00531 0.00530 2.11464 A53 2.09370 0.00001 0.00000 -0.00863 -0.00863 2.08507 A54 2.08015 -0.00009 0.00000 0.00331 0.00332 2.08346 A55 2.05564 -0.00333 0.00000 -0.09949 -0.09956 1.95608 A56 2.10210 0.00265 0.00000 0.06350 0.06347 2.16557 A57 2.12350 0.00069 0.00000 0.03702 0.03699 2.16048 A58 2.03539 -0.00040 0.00000 -0.00283 -0.00292 2.03248 A59 1.90167 0.00028 0.00000 0.02717 0.02714 1.92881 A60 1.86828 -0.00005 0.00000 -0.00191 -0.00218 1.86610 A61 1.89695 0.00021 0.00000 -0.01028 -0.01032 1.88663 A62 1.90526 -0.00010 0.00000 -0.02618 -0.02633 1.87892 A63 1.84729 0.00009 0.00000 0.01621 0.01598 1.86328 A64 2.05272 0.00075 0.00000 0.02004 0.02001 2.07273 A65 2.15829 -0.00085 0.00000 -0.02037 -0.02040 2.13789 A66 2.07202 0.00010 0.00000 0.00053 0.00053 2.07255 A67 2.10848 -0.00002 0.00000 -0.00013 -0.00015 2.10833 A68 2.08832 -0.00007 0.00000 -0.00399 -0.00406 2.08426 A69 2.08638 0.00009 0.00000 0.00421 0.00414 2.09052 A70 2.09640 -0.00004 0.00000 -0.00146 -0.00147 2.09494 A71 2.08996 0.00004 0.00000 0.00181 0.00177 2.09173 A72 2.09679 0.00000 0.00000 -0.00025 -0.00030 2.09649 A73 2.08408 0.00009 0.00000 0.00193 0.00193 2.08601 A74 2.09895 -0.00003 0.00000 -0.00020 -0.00020 2.09875 A75 2.10015 -0.00006 0.00000 -0.00172 -0.00172 2.09843 A76 2.10088 -0.00008 0.00000 -0.00142 -0.00144 2.09945 A77 2.09625 0.00001 0.00000 0.00093 0.00091 2.09716 A78 2.08605 0.00007 0.00000 0.00053 0.00051 2.08656 A79 2.10449 -0.00005 0.00000 0.00057 0.00057 2.10507 A80 2.09798 -0.00012 0.00000 -0.00805 -0.00806 2.08992 A81 2.08067 0.00018 0.00000 0.00745 0.00744 2.08811 A82 2.08058 0.00045 0.00000 0.01921 0.01909 2.09967 A83 2.13068 0.00053 0.00000 0.00940 0.00927 2.13995 A84 2.07191 -0.00098 0.00000 -0.02848 -0.02860 2.04332 A85 2.08199 -0.00011 0.00000 0.00530 0.00528 2.08728 A86 2.10812 0.00023 0.00000 -0.00359 -0.00361 2.10450 A87 2.08882 -0.00012 0.00000 -0.00062 -0.00065 2.08817 A88 2.09605 0.00007 0.00000 -0.00275 -0.00279 2.09326 A89 2.09263 -0.00002 0.00000 0.00230 0.00226 2.09489 A90 2.09451 -0.00005 0.00000 0.00047 0.00043 2.09494 A91 2.09711 0.00002 0.00000 0.00091 0.00090 2.09801 A92 2.08899 0.00001 0.00000 0.00115 0.00115 2.09014 A93 2.09708 -0.00002 0.00000 -0.00206 -0.00206 2.09502 A94 2.09145 0.00000 0.00000 0.00286 0.00285 2.09430 A95 2.09636 -0.00004 0.00000 -0.00708 -0.00708 2.08928 A96 2.09537 0.00004 0.00000 0.00423 0.00423 2.09960 A97 2.09760 -0.00005 0.00000 -0.00423 -0.00424 2.09336 A98 2.09745 -0.00000 0.00000 0.00019 0.00019 2.09764 A99 2.08814 0.00005 0.00000 0.00404 0.00405 2.09218 A100 2.09520 0.00008 0.00000 0.00404 0.00403 2.09922 A101 2.09827 0.00007 0.00000 0.00395 0.00394 2.10221 A102 2.08961 -0.00016 0.00000 -0.00787 -0.00788 2.08173 D1 3.11917 0.00006 0.00000 0.00197 0.00196 3.12113 D2 -1.06939 0.00003 0.00000 -0.00896 -0.00897 -1.07836 D3 1.01001 -0.00003 0.00000 -0.01096 -0.01100 0.99902 D4 -1.04916 0.00005 0.00000 0.00568 0.00565 -1.04351 D5 1.04547 0.00002 0.00000 -0.00526 -0.00529 1.04018 D6 3.12488 -0.00003 0.00000 -0.00726 -0.00732 3.11756 D7 1.08725 -0.00005 0.00000 -0.00542 -0.00535 1.08191 D8 -3.10130 -0.00007 0.00000 -0.01635 -0.01628 -3.11759 D9 -1.02190 -0.00013 0.00000 -0.01835 -0.01831 -1.04021 D10 -3.12970 -0.00004 0.00000 0.00563 0.00561 -3.12409 D11 -1.01997 -0.00004 0.00000 0.00462 0.00459 -1.01537 D12 1.06777 -0.00003 0.00000 0.00794 0.00792 1.07568 D13 1.02902 0.00000 0.00000 0.00480 0.00479 1.03381 D14 3.13875 -0.00001 0.00000 0.00379 0.00377 -3.14066 D15 -1.05670 0.00001 0.00000 0.00710 0.00710 -1.04961 D16 -1.04964 -0.00000 0.00000 -0.00407 -0.00403 -1.05367 D17 1.06009 -0.00001 0.00000 -0.00508 -0.00505 1.05504 D18 -3.13536 0.00001 0.00000 -0.00176 -0.00173 -3.13709 D19 -3.12032 -0.00004 0.00000 0.00507 0.00505 -3.11527 D20 -1.03948 -0.00001 0.00000 0.00509 0.00505 -1.03443 D21 1.05291 0.00001 0.00000 0.01286 0.01287 1.06578 D22 -1.00703 -0.00003 0.00000 0.01461 0.01460 -0.99243 D23 1.07380 -0.00000 0.00000 0.01463 0.01461 1.08841 D24 -3.11699 0.00002 0.00000 0.02240 0.02242 -3.09457 D25 1.02508 0.00005 0.00000 0.02782 0.02784 1.05292 D26 3.10591 0.00007 0.00000 0.02785 0.02785 3.13376 D27 -1.08488 0.00010 0.00000 0.03562 0.03567 -1.04922 D28 -1.05728 0.00003 0.00000 0.01657 0.01661 -1.04067 D29 2.22888 -0.00003 0.00000 -0.08056 -0.08066 2.14822 D30 -3.12780 -0.00004 0.00000 0.00834 0.00843 -3.11936 D31 0.15836 -0.00010 0.00000 -0.08880 -0.08883 0.06953 D32 1.08295 -0.00007 0.00000 0.00124 0.00130 1.08425 D33 -1.91407 -0.00013 0.00000 -0.09589 -0.09597 -2.01004 D34 -3.09311 0.00004 0.00000 -0.02892 -0.02888 -3.12199 D35 0.03097 0.00005 0.00000 -0.03878 -0.03867 -0.00770 D36 -0.09267 0.00010 0.00000 0.06633 0.06623 -0.02644 D37 3.03141 0.00012 0.00000 0.05648 0.05644 3.08784 D38 1.42052 0.00037 0.00000 0.02748 0.02721 1.44774 D39 -0.90834 -0.00048 0.00000 -0.04319 -0.04294 -0.95128 D40 -2.87708 0.00008 0.00000 0.01081 0.01076 -2.86632 D41 -1.70487 0.00037 0.00000 0.03679 0.03657 -1.66830 D42 2.24946 -0.00048 0.00000 -0.03388 -0.03359 2.21587 D43 0.28072 0.00008 0.00000 0.02012 0.02011 0.30083 D44 0.09629 -0.00060 0.00000 -0.09241 -0.09276 0.00353 D45 -3.12773 -0.00060 0.00000 -0.10173 -0.10212 3.05334 D46 2.45462 0.00029 0.00000 -0.05076 -0.05039 2.40423 D47 -0.76940 0.00029 0.00000 -0.06007 -0.05975 -0.82914 D48 -1.84030 -0.00009 0.00000 -0.07398 -0.07394 -1.91425 D49 1.21886 -0.00009 0.00000 -0.08329 -0.08330 1.13556 D50 -1.85593 0.00054 0.00000 0.08276 0.08252 -1.77341 D51 1.35152 0.00043 0.00000 0.06412 0.06423 1.41575 D52 2.09292 0.00024 0.00000 0.03272 0.03222 2.12514 D53 -0.98282 0.00013 0.00000 0.01408 0.01393 -0.96889 D54 0.08504 0.00022 0.00000 0.04125 0.04147 0.12650 D55 -2.99070 0.00011 0.00000 0.02261 0.02318 -2.96753 D56 3.07733 -0.00001 0.00000 -0.02210 -0.02203 3.05530 D57 -0.07075 0.00005 0.00000 -0.01428 -0.01417 -0.08491 D58 0.01773 -0.00004 0.00000 -0.01389 -0.01391 0.00382 D59 -3.13034 0.00001 0.00000 -0.00607 -0.00604 -3.13639 D60 -3.08245 0.00004 0.00000 0.02062 0.02068 -3.06176 D61 0.05795 0.00001 0.00000 0.01641 0.01646 0.07442 D62 -0.02020 0.00002 0.00000 0.01142 0.01143 -0.00878 D63 3.12020 -0.00001 0.00000 0.00722 0.00720 3.12740 D64 -0.00395 0.00003 0.00000 0.00419 0.00422 0.00027 D65 3.13353 0.00004 0.00000 0.00973 0.00973 -3.13993 D66 -3.13916 -0.00003 0.00000 -0.00360 -0.00351 3.14052 D67 -0.00168 -0.00002 0.00000 0.00194 0.00200 0.00032 D68 -0.00774 0.00001 0.00000 0.00816 0.00817 0.00043 D69 3.13783 -0.00000 0.00000 0.00897 0.00896 -3.13639 D70 3.13799 -0.00000 0.00000 0.00258 0.00262 3.14061 D71 0.00038 -0.00001 0.00000 0.00340 0.00341 0.00379 D72 0.00530 -0.00003 0.00000 -0.01059 -0.01061 -0.00531 D73 -3.13261 0.00001 0.00000 -0.00676 -0.00678 -3.13939 D74 -3.14026 -0.00002 0.00000 -0.01137 -0.01137 3.13155 D75 0.00500 0.00002 0.00000 -0.00754 -0.00754 -0.00254 D76 0.00885 0.00002 0.00000 0.00081 0.00080 0.00964 D77 -3.13156 0.00005 0.00000 0.00500 0.00502 -3.12654 D78 -3.13640 -0.00002 0.00000 -0.00300 -0.00302 -3.13942 D79 0.00638 0.00001 0.00000 0.00119 0.00120 0.00758 D80 1.72238 -0.00035 0.00000 0.02035 0.02060 1.74298 D81 -2.40633 -0.00013 0.00000 0.02693 0.02716 -2.37916 D82 -0.41613 0.00009 0.00000 0.05811 0.05844 -0.35768 D83 -1.48592 -0.00017 0.00000 0.04020 0.03991 -1.44601 D84 0.66856 0.00006 0.00000 0.04678 0.04647 0.71503 D85 2.65876 0.00028 0.00000 0.07796 0.07775 2.73651 D86 2.97889 0.00018 0.00000 0.01975 0.02050 2.99939 D87 -0.15722 0.00004 0.00000 -0.01038 -0.00993 -0.16716 D88 -0.09425 0.00022 0.00000 0.00553 0.00508 -0.08917 D89 3.05283 0.00007 0.00000 -0.02460 -0.02535 3.02747 D90 2.94460 0.00043 0.00000 0.19685 0.19676 3.14136 D91 -0.21616 0.00045 0.00000 0.20963 0.20952 -0.00664 D92 0.78770 0.00016 0.00000 0.17101 0.17107 0.95877 D93 -2.37307 0.00018 0.00000 0.18379 0.18384 -2.18923 D94 -1.21944 -0.00000 0.00000 0.17136 0.17141 -1.04803 D95 1.90298 0.00002 0.00000 0.18414 0.18418 2.08715 D96 3.11711 0.00003 0.00000 0.01445 0.01459 3.13171 D97 -0.02978 0.00008 0.00000 0.03317 0.03326 0.00348 D98 -0.00628 0.00002 0.00000 0.00257 0.00256 -0.00372 D99 3.13001 0.00008 0.00000 0.02130 0.02123 -3.13194 D100 -3.11754 -0.00005 0.00000 -0.01376 -0.01364 -3.13118 D101 0.03413 -0.00002 0.00000 -0.00916 -0.00908 0.02506 D102 0.00468 -0.00002 0.00000 -0.00066 -0.00067 0.00400 D103 -3.12683 0.00000 0.00000 0.00394 0.00389 -3.12294 D104 0.00377 -0.00002 0.00000 -0.00560 -0.00557 -0.00180 D105 3.13768 0.00004 0.00000 0.00958 0.00961 -3.13589 D106 -3.13253 -0.00008 0.00000 -0.02429 -0.02427 3.12638 D107 0.00138 -0.00002 0.00000 -0.00910 -0.00910 -0.00772 D108 0.00044 0.00003 0.00000 0.00663 0.00662 0.00705 D109 3.13821 0.00002 0.00000 0.01049 0.01047 -3.13450 D110 -3.13345 -0.00003 0.00000 -0.00862 -0.00861 3.14113 D111 0.00432 -0.00004 0.00000 -0.00477 -0.00476 -0.00043 D112 -0.00202 -0.00003 0.00000 -0.00475 -0.00476 -0.00678 D113 3.13585 0.00003 0.00000 0.00607 0.00608 -3.14126 D114 -3.13979 -0.00002 0.00000 -0.00861 -0.00862 3.13478 D115 -0.00192 0.00004 0.00000 0.00221 0.00222 0.00030 D116 -0.00058 0.00003 0.00000 0.00179 0.00181 0.00123 D117 3.13103 0.00000 0.00000 -0.00286 -0.00284 3.12820 D118 -3.13847 -0.00003 0.00000 -0.00897 -0.00896 3.13575 D119 -0.00686 -0.00006 0.00000 -0.01362 -0.01361 -0.02047 D120 1.88550 -0.00019 0.00000 -0.03720 -0.03705 1.84846 D121 -1.35541 -0.00020 0.00000 -0.02453 -0.02436 -1.37977 D122 -1.26138 -0.00005 0.00000 -0.00798 -0.00814 -1.26953 D123 1.78089 -0.00006 0.00000 0.00470 0.00454 1.78543 D124 3.06079 -0.00000 0.00000 -0.00328 -0.00323 3.05756 D125 -0.08223 0.00002 0.00000 0.01263 0.01267 -0.06956 D126 0.01741 -0.00001 0.00000 -0.01564 -0.01562 0.00179 D127 -3.12562 0.00001 0.00000 0.00027 0.00028 -3.12534 D128 -3.04873 0.00001 0.00000 -0.00069 -0.00065 -3.04938 D129 0.07675 0.00009 0.00000 0.00851 0.00857 0.08532 D130 -0.00684 0.00000 0.00000 0.01237 0.01237 0.00553 D131 3.11864 0.00008 0.00000 0.02157 0.02159 3.14023 D132 -0.01401 0.00001 0.00000 0.00876 0.00877 -0.00524 D133 3.13124 0.00003 0.00000 0.01086 0.01086 -3.14108 D134 3.12902 -0.00002 0.00000 -0.00716 -0.00713 3.12189 D135 -0.00892 0.00001 0.00000 -0.00506 -0.00504 -0.01396 D136 -0.00003 0.00001 0.00000 0.00142 0.00141 0.00138 D137 -3.13676 -0.00000 0.00000 -0.00223 -0.00223 -3.13899 D138 3.13789 -0.00001 0.00000 -0.00069 -0.00068 3.13721 D139 0.00115 -0.00002 0.00000 -0.00433 -0.00432 -0.00316 D140 0.01062 -0.00003 0.00000 -0.00467 -0.00468 0.00594 D141 -3.12962 -0.00003 0.00000 -0.00523 -0.00522 -3.13484 D142 -3.13583 -0.00001 0.00000 -0.00106 -0.00106 -3.13688 D143 0.00712 -0.00002 0.00000 -0.00162 -0.00160 0.00552 D144 -0.00716 0.00002 0.00000 -0.00224 -0.00224 -0.00941 D145 -3.13273 -0.00006 0.00000 -0.01151 -0.01146 3.13900 D146 3.13308 0.00003 0.00000 -0.00169 -0.00171 3.13138 D147 0.00752 -0.00006 0.00000 -0.01096 -0.01092 -0.00340 Item Value Threshold Converged? Maximum Force 0.003334 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 1.090369 0.001800 NO RMS Displacement 0.216008 0.001200 NO Predicted change in Energy=-2.750126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.175141 2.687738 1.393628 2 6 0 -1.369145 3.865833 0.829513 3 1 0 -1.508803 3.961959 -0.244594 4 1 0 -1.707197 4.790769 1.301478 5 1 0 -0.303700 3.748050 1.040134 6 6 0 -1.936531 2.558381 2.903385 7 1 0 -2.491305 1.711766 3.314491 8 1 0 -0.876207 2.418303 3.126724 9 1 0 -2.274302 3.461578 3.413179 10 6 0 -3.676072 2.884573 1.119441 11 1 0 -4.255888 2.061289 1.542736 12 1 0 -4.027387 3.811347 1.578354 13 1 0 -3.883754 2.932671 0.049551 14 7 0 -1.695839 1.419467 0.778258 15 6 0 -1.698924 1.124746 -0.533121 16 6 0 -1.170708 -0.288361 -0.975372 17 6 0 -2.215730 -1.395853 -0.864742 18 6 0 -3.511692 -1.137830 -0.412549 19 6 0 -4.480954 -2.135830 -0.413839 20 6 0 -4.173865 -3.413698 -0.867472 21 6 0 -2.885436 -3.683414 -1.319890 22 6 0 -1.921901 -2.681460 -1.322138 23 1 0 -0.927313 -2.901692 -1.690061 24 1 0 -2.631548 -4.673467 -1.678229 25 1 0 -4.924860 -4.194350 -0.875802 26 1 0 -5.479040 -1.907636 -0.058878 27 1 0 -3.789318 -0.157430 -0.053354 28 7 0 0.199259 -0.645672 -0.507074 29 6 0 1.209822 -0.479754 -1.570202 30 6 0 2.040737 0.797385 -1.523875 31 6 0 3.012129 1.003722 -2.507495 32 6 0 3.785485 2.158161 -2.512599 33 6 0 3.596279 3.128761 -1.530589 34 6 0 2.637686 2.928371 -0.546347 35 6 0 1.863850 1.768710 -0.544188 36 1 0 1.129789 1.617865 0.233561 37 1 0 2.481714 3.676370 0.221994 38 1 0 4.192560 4.032893 -1.535021 39 1 0 4.530624 2.304727 -3.285615 40 1 0 3.152896 0.258382 -3.281032 41 1 0 1.895625 -1.330678 -1.582882 42 1 0 0.674214 -0.492407 -2.523023 43 6 0 0.480671 -1.126940 0.740264 44 6 0 1.855665 -1.630342 1.064680 45 6 0 2.700912 -0.859980 1.867534 46 6 0 3.938200 -1.363060 2.255628 47 6 0 4.334882 -2.634085 1.852095 48 6 0 3.493101 -3.405856 1.056028 49 6 0 2.259649 -2.902601 0.659229 50 1 0 1.616631 -3.509164 0.040136 51 1 0 3.796115 -4.398111 0.745312 52 1 0 5.299250 -3.018838 2.161067 53 1 0 4.590945 -0.763576 2.878427 54 1 0 2.387431 0.121915 2.198196 55 8 0 -0.355517 -1.147357 1.650957 56 1 0 -1.019087 -0.127996 -2.046198 57 8 0 -2.114965 1.880863 -1.408846 58 1 0 -1.365985 0.676936 1.392132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1759201 0.1345125 0.1022539 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2932.4848885399 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.15D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.41D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999713 -0.003256 -0.023173 -0.005048 Ang= -2.74 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45817392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3575. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2757 2372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3575. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3150 3125. Error on total polarization charges = 0.02385 SCF Done: E(RB3LYP) = -1267.99155690 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001632522 -0.000653261 0.001074663 2 6 -0.002632351 0.002464461 0.001310161 3 1 0.000538491 -0.000610245 -0.000161933 4 1 -0.000344514 0.000152290 0.000577839 5 1 0.000286138 0.000161337 -0.000622916 6 6 0.000661480 -0.000744667 -0.000253414 7 1 -0.000123543 -0.000056698 -0.000238993 8 1 0.000262635 -0.000028555 0.000162206 9 1 0.000367294 0.000066901 0.000160714 10 6 0.001265706 -0.000512014 -0.002143337 11 1 -0.000456530 -0.000239790 -0.000162133 12 1 -0.000639986 -0.000672089 0.000815604 13 1 -0.001175525 -0.000527229 0.000901803 14 7 -0.001778623 -0.006860703 -0.003544662 15 6 -0.000444294 -0.002870719 -0.003648374 16 6 -0.002233803 0.007824405 0.004215921 17 6 -0.003966050 0.003849797 -0.002182926 18 6 -0.000179117 -0.000674387 -0.000116472 19 6 0.000625333 -0.000395121 -0.001681609 20 6 -0.000058706 -0.000471915 0.000125219 21 6 -0.000134667 0.000296873 0.000512618 22 6 -0.000209264 -0.002154302 0.002167192 23 1 -0.000150516 -0.000970701 -0.000067159 24 1 0.000163532 -0.000317452 0.000119619 25 1 -0.000411567 0.000680930 -0.000130458 26 1 0.000001591 -0.000157611 -0.000146325 27 1 -0.000383885 0.000319591 0.001524695 28 7 0.008465767 -0.002440680 -0.000366532 29 6 -0.003908175 -0.008288447 0.006547007 30 6 -0.002415355 0.002587806 -0.001809348 31 6 0.000777519 0.000612979 -0.000836311 32 6 0.000399429 0.000227120 -0.000740505 33 6 -0.000099406 -0.000186832 0.000885377 34 6 -0.000169907 0.000901674 -0.000690240 35 6 -0.000260699 -0.001497261 0.001757752 36 1 -0.000147837 0.001745525 -0.000039027 37 1 -0.000142651 -0.000200015 0.000247597 38 1 -0.000065450 -0.000142817 0.000272245 39 1 -0.000062651 -0.000140991 -0.000148605 40 1 0.000570629 -0.001342457 0.000174460 41 1 -0.000988112 0.001878868 -0.002072301 42 1 -0.003095084 -0.004372039 -0.000216584 43 6 -0.000564240 0.007542919 -0.001585322 44 6 0.003897424 -0.003813391 0.004622485 45 6 -0.000035974 -0.000576085 -0.002306566 46 6 0.000154509 0.000920207 -0.000027969 47 6 -0.000258377 -0.001128320 0.000225970 48 6 -0.001754027 -0.000100661 0.001505828 49 6 -0.000188568 -0.000456670 0.001293466 50 1 0.002346319 0.000950283 -0.002309679 51 1 0.000176520 -0.000018927 -0.000113341 52 1 0.000208417 -0.000372949 -0.000387280 53 1 0.000096360 0.000151120 0.000151188 54 1 0.000121337 0.000182691 0.000266653 55 8 0.006884292 0.005199938 0.000273037 56 1 -0.003383210 0.004249886 -0.003754950 57 8 0.002533486 -0.000977157 0.000074341 58 1 0.000425936 0.002005557 0.000539612 ------------------------------------------------------------------- Cartesian Forces: Max 0.008465767 RMS 0.002139644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034444946 RMS 0.003238804 Search for a local minimum. Step number 43 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 31 38 43 42 ITU= 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00062 0.00174 0.00223 0.00337 Eigenvalues --- 0.00366 0.00405 0.00642 0.00800 0.01187 Eigenvalues --- 0.01407 0.01577 0.01632 0.01723 0.01945 Eigenvalues --- 0.02137 0.02204 0.02246 0.02262 0.02269 Eigenvalues --- 0.02274 0.02275 0.02284 0.02290 0.02293 Eigenvalues --- 0.02296 0.02298 0.02299 0.02300 0.02302 Eigenvalues --- 0.02306 0.02307 0.02308 0.02310 0.02317 Eigenvalues --- 0.02319 0.02324 0.02379 0.02438 0.03138 Eigenvalues --- 0.03712 0.04002 0.04620 0.04787 0.05432 Eigenvalues --- 0.05465 0.05494 0.05540 0.05602 0.05656 Eigenvalues --- 0.05671 0.05718 0.06216 0.06474 0.06612 Eigenvalues --- 0.06841 0.08133 0.10181 0.12750 0.14622 Eigenvalues --- 0.15291 0.15638 0.15709 0.15913 0.15937 Eigenvalues --- 0.15951 0.15977 0.15995 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16011 0.16017 Eigenvalues --- 0.16019 0.16026 0.16062 0.16149 0.16159 Eigenvalues --- 0.16229 0.19169 0.21625 0.21867 0.21941 Eigenvalues --- 0.21990 0.22007 0.22098 0.22243 0.22413 Eigenvalues --- 0.22562 0.23239 0.23466 0.23612 0.24011 Eigenvalues --- 0.24060 0.24827 0.25465 0.26130 0.27187 Eigenvalues --- 0.28728 0.29357 0.29433 0.29746 0.30636 Eigenvalues --- 0.31070 0.32283 0.33409 0.34073 0.34338 Eigenvalues --- 0.34679 0.35017 0.35050 0.35069 0.35144 Eigenvalues --- 0.35180 0.35200 0.35230 0.35289 0.35448 Eigenvalues --- 0.35706 0.35822 0.35911 0.35945 0.35960 Eigenvalues --- 0.35972 0.35979 0.35992 0.36004 0.36010 Eigenvalues --- 0.36012 0.36026 0.36042 0.36079 0.36379 Eigenvalues --- 0.36613 0.36971 0.40135 0.40730 0.42021 Eigenvalues --- 0.43523 0.43565 0.43577 0.43751 0.43944 Eigenvalues --- 0.44261 0.46056 0.46821 0.47731 0.47941 Eigenvalues --- 0.48084 0.48153 0.48202 0.48375 0.48474 Eigenvalues --- 0.48590 0.48626 0.50840 0.54696 0.58220 Eigenvalues --- 0.59653 0.90676 0.94420 RFO step: Lambda=-4.33361474D-04 EMin= 1.25494734D-06 Quartic linear search produced a step of -0.89395. Iteration 1 RMS(Cart)= 0.21808672 RMS(Int)= 0.01521053 Iteration 2 RMS(Cart)= 0.07476712 RMS(Int)= 0.00120841 Iteration 3 RMS(Cart)= 0.00267174 RMS(Int)= 0.00030283 Iteration 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.00030283 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90044 0.00083 0.00216 0.00059 0.00275 2.90320 R2 2.89877 -0.00113 -0.00035 0.00009 -0.00026 2.89851 R3 2.90718 -0.00151 -0.00266 -0.00007 -0.00272 2.90446 R4 2.81368 -0.00051 -0.00512 0.00007 -0.00505 2.80862 R5 2.05490 0.00051 0.00257 -0.00037 0.00220 2.05710 R6 2.06364 0.00044 0.00021 -0.00040 -0.00019 2.06345 R7 2.06440 -0.00058 -0.00057 -0.00069 -0.00125 2.06314 R8 2.06451 0.00027 0.00072 0.00039 0.00111 2.06563 R9 2.06473 -0.00000 -0.00012 -0.00041 -0.00052 2.06420 R10 2.06122 -0.00004 0.00010 -0.00020 -0.00010 2.06112 R11 2.06419 0.00030 -0.00003 -0.00013 -0.00016 2.06403 R12 2.06399 -0.00013 -0.00009 -0.00045 -0.00054 2.06345 R13 2.06154 -0.00112 -0.00267 0.00071 -0.00196 2.05958 R14 2.53997 -0.00022 -0.00460 0.00023 -0.00437 2.53560 R15 1.92437 -0.00178 -0.00177 -0.00230 -0.00408 1.92029 R16 2.97082 -0.01096 -0.03109 0.00125 -0.02985 2.94097 R17 2.32344 0.00143 0.00435 -0.00116 0.00319 2.32663 R18 2.88507 -0.00057 0.01076 0.00705 0.01781 2.90287 R19 2.81803 -0.00165 -0.00669 0.00280 -0.00389 2.81414 R20 2.06610 -0.00511 -0.00826 -0.00092 -0.00917 2.05692 R21 2.63925 -0.00100 -0.00580 -0.00296 -0.00876 2.63048 R22 2.63773 0.00102 0.00402 0.00113 0.00515 2.64288 R23 2.62901 0.00147 0.00397 0.00066 0.00462 2.63363 R24 2.04167 0.00100 0.00315 0.00108 0.00423 2.04591 R25 2.62735 0.00003 -0.00106 -0.00115 -0.00221 2.62514 R26 2.04776 -0.00005 -0.00016 -0.00006 -0.00022 2.04754 R27 2.63037 0.00071 0.00167 0.00101 0.00268 2.63305 R28 2.04709 0.00003 0.00013 -0.00015 -0.00002 2.04707 R29 2.62687 -0.00025 -0.00074 -0.00111 -0.00185 2.62502 R30 2.04673 0.00027 0.00088 -0.00009 0.00079 2.04752 R31 2.04673 0.00075 0.00065 -0.00190 -0.00125 2.04548 R32 2.78951 0.00121 -0.00573 -0.00567 -0.01139 2.77812 R33 2.58185 -0.01285 -0.01195 -0.00375 -0.01570 2.56616 R34 2.88061 -0.00005 -0.00709 -0.00078 -0.00787 2.87274 R35 2.06539 -0.00148 -0.00880 0.00048 -0.00832 2.05707 R36 2.06569 -0.00376 -0.00436 0.00135 -0.00301 2.06268 R37 2.64135 0.00030 0.00182 0.00155 0.00337 2.64472 R38 2.62838 0.00147 0.00137 -0.00236 -0.00099 2.62739 R39 2.62586 -0.00044 -0.00050 -0.00208 -0.00258 2.62327 R40 2.04729 0.00126 0.00305 -0.00015 0.00290 2.05019 R41 2.63358 0.00025 0.00048 0.00130 0.00178 2.63536 R42 2.04778 -0.00007 0.00001 -0.00011 -0.00010 2.04767 R43 2.62379 0.00068 0.00200 -0.00168 0.00032 2.62411 R44 2.04669 0.00024 0.00053 -0.00020 0.00033 2.04702 R45 2.63455 0.00039 0.00051 0.00214 0.00265 2.63721 R46 2.04770 0.00002 0.00007 -0.00035 -0.00028 2.04742 R47 2.04099 0.00095 0.00337 -0.00041 0.00296 2.04395 R48 2.83413 0.00258 0.01084 0.00394 0.01478 2.84890 R49 2.33669 -0.00103 -0.00093 -0.00106 -0.00199 2.33470 R50 2.64053 -0.00142 -0.00290 0.00075 -0.00215 2.63839 R51 2.63631 0.00017 0.00057 -0.00057 0.00001 2.63632 R52 2.62841 0.00004 -0.00004 0.00057 0.00053 2.62894 R53 2.04556 0.00024 0.00122 -0.00014 0.00108 2.04664 R54 2.62916 0.00087 0.00151 -0.00047 0.00103 2.63020 R55 2.04696 0.00005 0.00012 0.00005 0.00016 2.04713 R56 2.63069 -0.00032 -0.00044 -0.00086 -0.00130 2.62939 R57 2.04711 0.00008 -0.00004 -0.00025 -0.00029 2.04682 R58 2.62673 0.00149 0.00270 0.00009 0.00279 2.62952 R59 2.04661 0.00010 0.00047 0.00011 0.00058 2.04719 R60 2.03939 0.00321 0.00869 -0.00113 0.00756 2.04695 A1 1.92280 -0.00116 -0.00892 -0.00237 -0.01128 1.91152 A2 1.92690 0.00013 0.00407 -0.00198 0.00210 1.92900 A3 1.91013 0.00219 0.01534 0.00626 0.02162 1.93175 A4 1.91555 0.00077 -0.00006 0.00164 0.00156 1.91711 A5 1.85967 -0.00099 -0.00847 -0.00070 -0.00916 1.85051 A6 1.92772 -0.00098 -0.00250 -0.00280 -0.00530 1.92241 A7 1.94277 -0.00046 -0.00287 0.00088 -0.00199 1.94078 A8 1.90573 0.00084 0.00664 -0.00074 0.00590 1.91163 A9 1.93750 -0.00064 -0.00604 -0.00091 -0.00695 1.93055 A10 1.88838 0.00021 0.00586 0.00030 0.00616 1.89454 A11 1.90206 0.00016 -0.00433 0.00062 -0.00370 1.89836 A12 1.88589 -0.00008 0.00108 -0.00016 0.00092 1.88681 A13 1.93555 0.00029 0.00354 0.00121 0.00475 1.94031 A14 1.94223 -0.00038 -0.00387 -0.00068 -0.00455 1.93768 A15 1.91985 -0.00054 -0.00228 0.00002 -0.00227 1.91758 A16 1.89287 0.00013 0.00089 -0.00054 0.00035 1.89321 A17 1.88448 0.00020 0.00104 -0.00079 0.00025 1.88473 A18 1.88719 0.00032 0.00080 0.00076 0.00156 1.88875 A19 1.93091 0.00004 0.00028 0.00043 0.00072 1.93163 A20 1.92570 -0.00157 -0.00908 -0.00109 -0.01018 1.91552 A21 1.94568 -0.00106 -0.00777 -0.00278 -0.01056 1.93512 A22 1.88176 0.00076 0.00451 0.00159 0.00610 1.88786 A23 1.88833 0.00089 0.00949 0.00127 0.01076 1.89909 A24 1.88959 0.00107 0.00322 0.00077 0.00397 1.89356 A25 2.20096 0.00435 0.01145 0.00166 0.01020 2.21115 A26 2.06716 -0.00323 -0.01122 -0.00637 -0.02048 2.04668 A27 2.01419 -0.00114 -0.00675 0.00138 -0.00839 2.00581 A28 2.06099 -0.01273 -0.01685 0.01283 -0.00405 2.05694 A29 2.16621 0.00905 0.01605 -0.00262 0.01341 2.17962 A30 2.05568 0.00369 0.00096 -0.01004 -0.00910 2.04658 A31 1.98415 0.00348 -0.00288 -0.01048 -0.01282 1.97132 A32 2.02162 -0.00208 0.00882 0.01921 0.02814 2.04976 A33 1.76224 0.00079 0.01136 -0.00462 0.00652 1.76876 A34 2.01779 -0.00594 -0.04387 0.00083 -0.04280 1.97499 A35 1.84657 -0.00002 0.00816 -0.00501 0.00310 1.84967 A36 1.78781 0.00546 0.03168 -0.00298 0.02837 1.81618 A37 2.12304 0.00330 0.00931 -0.00198 0.00731 2.13035 A38 2.09473 -0.00484 -0.01477 0.00103 -0.01376 2.08098 A39 2.06189 0.00158 0.00605 0.00141 0.00745 2.06934 A40 2.11024 -0.00093 -0.00295 -0.00022 -0.00316 2.10707 A41 2.11032 -0.00081 -0.00825 -0.00162 -0.00987 2.10046 A42 2.06262 0.00174 0.01119 0.00183 0.01303 2.07565 A43 2.10105 -0.00014 -0.00057 -0.00025 -0.00083 2.10022 A44 2.08327 0.00028 0.00196 0.00010 0.00207 2.08535 A45 2.09886 -0.00013 -0.00140 0.00015 -0.00124 2.09762 A46 2.08127 0.00042 0.00161 0.00015 0.00176 2.08303 A47 2.10800 -0.00099 -0.00690 -0.00151 -0.00840 2.09959 A48 2.09390 0.00057 0.00529 0.00136 0.00666 2.10056 A49 2.09725 0.00010 0.00047 0.00020 0.00067 2.09792 A50 2.09629 0.00020 0.00074 0.00031 0.00105 2.09735 A51 2.08962 -0.00030 -0.00119 -0.00053 -0.00172 2.08791 A52 2.11464 -0.00102 -0.00474 -0.00130 -0.00603 2.10861 A53 2.08507 0.00103 0.00771 0.00193 0.00964 2.09471 A54 2.08346 -0.00001 -0.00296 -0.00064 -0.00361 2.07986 A55 1.95608 0.03444 0.08900 -0.01441 0.07451 2.03059 A56 2.16557 -0.02512 -0.05674 0.00925 -0.04755 2.11802 A57 2.16048 -0.00932 -0.03307 0.00464 -0.02849 2.13199 A58 2.03248 0.00168 0.00261 0.00968 0.01219 2.04466 A59 1.92881 -0.00375 -0.02426 -0.01964 -0.04385 1.88495 A60 1.86610 0.00130 0.00195 0.00723 0.00898 1.87508 A61 1.88663 0.00181 0.00922 0.00419 0.01348 1.90011 A62 1.87892 -0.00023 0.02354 -0.00378 0.01955 1.89848 A63 1.86328 -0.00097 -0.01429 0.00227 -0.01203 1.85125 A64 2.07273 -0.00479 -0.01788 -0.00671 -0.02462 2.04811 A65 2.13789 0.00510 0.01824 0.00629 0.02449 2.16237 A66 2.07255 -0.00031 -0.00048 0.00058 0.00009 2.07265 A67 2.10833 0.00014 0.00013 -0.00015 -0.00001 2.10832 A68 2.08426 0.00046 0.00363 -0.00008 0.00356 2.08782 A69 2.09052 -0.00060 -0.00370 0.00021 -0.00348 2.08704 A70 2.09494 0.00053 0.00131 0.00007 0.00139 2.09633 A71 2.09173 -0.00042 -0.00158 -0.00007 -0.00162 2.09011 A72 2.09649 -0.00011 0.00027 -0.00004 0.00026 2.09675 A73 2.08601 -0.00030 -0.00173 -0.00009 -0.00183 2.08418 A74 2.09875 0.00003 0.00018 -0.00047 -0.00028 2.09847 A75 2.09843 0.00027 0.00154 0.00056 0.00211 2.10054 A76 2.09945 0.00004 0.00129 0.00022 0.00151 2.10096 A77 2.09716 -0.00026 -0.00081 0.00078 -0.00002 2.09714 A78 2.08656 0.00022 -0.00046 -0.00102 -0.00147 2.08509 A79 2.10507 -0.00009 -0.00051 -0.00062 -0.00113 2.10394 A80 2.08992 0.00101 0.00721 0.00104 0.00823 2.09815 A81 2.08811 -0.00091 -0.00665 -0.00036 -0.00702 2.08108 A82 2.09967 -0.00531 -0.01706 -0.00545 -0.02244 2.07723 A83 2.13995 -0.00733 -0.00829 0.00322 -0.00498 2.13496 A84 2.04332 0.01267 0.02557 0.00200 0.02764 2.07096 A85 2.08728 0.00064 -0.00472 -0.00032 -0.00503 2.08225 A86 2.10450 -0.00092 0.00323 0.00138 0.00464 2.10914 A87 2.08817 0.00027 0.00058 -0.00032 0.00029 2.08846 A88 2.09326 0.00045 0.00249 -0.00010 0.00242 2.09568 A89 2.09489 -0.00023 -0.00202 0.00124 -0.00076 2.09413 A90 2.09494 -0.00022 -0.00039 -0.00122 -0.00158 2.09336 A91 2.09801 0.00014 -0.00081 0.00064 -0.00017 2.09785 A92 2.09014 -0.00025 -0.00103 -0.00101 -0.00204 2.08810 A93 2.09502 0.00010 0.00184 0.00037 0.00221 2.09723 A94 2.09430 -0.00074 -0.00255 -0.00129 -0.00384 2.09047 A95 2.08928 0.00095 0.00633 0.00178 0.00810 2.09738 A96 2.09960 -0.00021 -0.00378 -0.00048 -0.00426 2.09534 A97 2.09336 0.00050 0.00379 0.00168 0.00547 2.09883 A98 2.09764 -0.00007 -0.00017 -0.00053 -0.00070 2.09694 A99 2.09218 -0.00043 -0.00362 -0.00115 -0.00477 2.08741 A100 2.09922 -0.00063 -0.00360 -0.00054 -0.00415 2.09508 A101 2.10221 -0.00091 -0.00353 -0.00061 -0.00414 2.09807 A102 2.08173 0.00154 0.00704 0.00127 0.00830 2.09003 D1 3.12113 -0.00064 -0.00176 0.01885 0.01708 3.13821 D2 -1.07836 -0.00012 0.00802 0.01930 0.02731 -1.05105 D3 0.99902 -0.00009 0.00983 0.01807 0.02789 1.02691 D4 -1.04351 -0.00035 -0.00505 0.01804 0.01299 -1.03052 D5 1.04018 0.00016 0.00473 0.01849 0.02322 1.06341 D6 3.11756 0.00020 0.00654 0.01727 0.02381 3.14137 D7 1.08191 -0.00005 0.00478 0.01738 0.02217 1.10408 D8 -3.11759 0.00046 0.01456 0.01783 0.03241 -3.08518 D9 -1.04021 0.00050 0.01637 0.01661 0.03299 -1.00722 D10 -3.12409 -0.00050 -0.00502 -0.01200 -0.01702 -3.14111 D11 -1.01537 -0.00040 -0.00411 -0.01232 -0.01644 -1.03181 D12 1.07568 -0.00059 -0.00708 -0.01179 -0.01888 1.05681 D13 1.03381 -0.00042 -0.00428 -0.00907 -0.01336 1.02045 D14 -3.14066 -0.00031 -0.00337 -0.00939 -0.01277 3.12975 D15 -1.04961 -0.00051 -0.00634 -0.00887 -0.01521 -1.06482 D16 -1.05367 0.00091 0.00361 -0.00621 -0.00260 -1.05627 D17 1.05504 0.00102 0.00451 -0.00653 -0.00201 1.05303 D18 -3.13709 0.00083 0.00154 -0.00601 -0.00445 -3.14154 D19 -3.11527 0.00112 -0.00451 -0.00072 -0.00523 -3.12051 D20 -1.03443 0.00109 -0.00452 0.00084 -0.00369 -1.03812 D21 1.06578 0.00068 -0.01150 -0.00076 -0.01226 1.05352 D22 -0.99243 0.00027 -0.01305 -0.00388 -0.01694 -1.00937 D23 1.08841 0.00023 -0.01306 -0.00233 -0.01540 1.07301 D24 -3.09457 -0.00017 -0.02005 -0.00392 -0.02396 -3.11853 D25 1.05292 -0.00107 -0.02489 -0.00542 -0.03030 1.02262 D26 3.13376 -0.00110 -0.02489 -0.00386 -0.02876 3.10500 D27 -1.04922 -0.00151 -0.03188 -0.00546 -0.03733 -1.08654 D28 -1.04067 -0.00094 -0.01485 0.00700 -0.00757 -1.04824 D29 2.14822 -0.00051 0.07210 0.09629 0.16812 2.31634 D30 -3.11936 -0.00017 -0.00754 0.00686 -0.00039 -3.11976 D31 0.06953 0.00025 0.07941 0.09615 0.17529 0.24482 D32 1.08425 0.00004 -0.00116 0.00684 0.00595 1.09020 D33 -2.01004 0.00046 0.08579 0.09613 0.18164 -1.82840 D34 -3.12199 0.00025 0.02582 0.03585 0.06180 -3.06019 D35 -0.00770 0.00032 0.03457 0.04356 0.07833 0.07063 D36 -0.02644 -0.00021 -0.05920 -0.05125 -0.11065 -0.13709 D37 3.08784 -0.00015 -0.05045 -0.04354 -0.09412 2.99372 D38 1.44774 -0.00304 -0.02433 0.07192 0.04760 1.49534 D39 -0.95128 0.00485 0.03839 0.06049 0.09887 -0.85241 D40 -2.86632 -0.00124 -0.00962 0.05939 0.04970 -2.81662 D41 -1.66830 -0.00321 -0.03269 0.06462 0.03199 -1.63631 D42 2.21587 0.00468 0.03003 0.05319 0.08326 2.29913 D43 0.30083 -0.00141 -0.01798 0.05209 0.03409 0.33492 D44 0.00353 0.00291 0.08292 -0.01043 0.07241 0.07594 D45 3.05334 0.00350 0.09129 -0.00429 0.08690 3.14024 D46 2.40423 -0.00327 0.04505 0.00910 0.05419 2.45842 D47 -0.82914 -0.00268 0.05341 0.01524 0.06868 -0.76047 D48 -1.91425 0.00038 0.06610 0.00270 0.06887 -1.84538 D49 1.13556 0.00097 0.07446 0.00884 0.08335 1.21891 D50 -1.77341 -0.00424 -0.07377 -0.05787 -0.13198 -1.90539 D51 1.41575 -0.00417 -0.05742 -0.04633 -0.10405 1.31170 D52 2.12514 -0.00025 -0.02881 -0.06492 -0.09350 2.03164 D53 -0.96889 -0.00018 -0.01246 -0.05338 -0.06556 -1.03445 D54 0.12650 -0.00092 -0.03707 -0.05742 -0.09444 0.03206 D55 -2.96753 -0.00085 -0.02072 -0.04588 -0.06651 -3.03403 D56 3.05530 0.00021 0.01969 0.00718 0.02691 3.08221 D57 -0.08491 0.00013 0.01266 0.01547 0.02812 -0.05679 D58 0.00382 -0.00004 0.01243 0.00116 0.01359 0.01742 D59 -3.13639 -0.00012 0.00540 0.00945 0.01480 -3.12158 D60 -3.06176 -0.00060 -0.01849 -0.00693 -0.02542 -3.08718 D61 0.07442 -0.00032 -0.01472 -0.00957 -0.02429 0.05013 D62 -0.00878 0.00007 -0.01021 -0.00118 -0.01140 -0.02017 D63 3.12740 0.00035 -0.00644 -0.00382 -0.01027 3.11714 D64 0.00027 0.00005 -0.00377 0.00030 -0.00346 -0.00319 D65 -3.13993 -0.00009 -0.00870 0.00207 -0.00661 3.13665 D66 3.14052 0.00013 0.00314 -0.00777 -0.00467 3.13585 D67 0.00032 -0.00001 -0.00179 -0.00600 -0.00782 -0.00750 D68 0.00043 -0.00009 -0.00730 -0.00175 -0.00906 -0.00864 D69 -3.13639 -0.00018 -0.00801 -0.00302 -0.01103 3.13576 D70 3.14061 0.00005 -0.00234 -0.00354 -0.00589 3.13472 D71 0.00379 -0.00004 -0.00305 -0.00480 -0.00785 -0.00406 D72 -0.00531 0.00011 0.00948 0.00173 0.01121 0.00591 D73 -3.13939 -0.00005 0.00606 0.00432 0.01038 -3.12902 D74 3.13155 0.00020 0.01016 0.00297 0.01313 -3.13850 D75 -0.00254 0.00004 0.00674 0.00556 0.01230 0.00977 D76 0.00964 -0.00012 -0.00071 -0.00027 -0.00098 0.00867 D77 -3.12654 -0.00040 -0.00449 0.00236 -0.00214 -3.12868 D78 -3.13942 0.00005 0.00270 -0.00284 -0.00013 -3.13956 D79 0.00758 -0.00024 -0.00107 -0.00022 -0.00130 0.00628 D80 1.74298 -0.00060 -0.01841 -0.23945 -0.25772 1.48526 D81 -2.37916 -0.00000 -0.02428 -0.24283 -0.26707 -2.64623 D82 -0.35768 -0.00237 -0.05225 -0.24626 -0.29849 -0.65617 D83 -1.44601 -0.00118 -0.03568 -0.25080 -0.28647 -1.73248 D84 0.71503 -0.00059 -0.04154 -0.25419 -0.29582 0.41921 D85 2.73651 -0.00295 -0.06951 -0.25762 -0.32725 2.40927 D86 2.99939 -0.00141 -0.01833 0.07602 0.05775 3.05714 D87 -0.16716 0.00023 0.00888 0.06468 0.07376 -0.09340 D88 -0.08917 -0.00240 -0.00454 0.08938 0.08464 -0.00453 D89 3.02747 -0.00076 0.02267 0.07804 0.10065 3.12812 D90 3.14136 -0.00180 -0.17589 0.21075 0.03481 -3.10702 D91 -0.00664 -0.00185 -0.18730 0.24038 0.05303 0.04639 D92 0.95877 0.00048 -0.15293 0.22640 0.07347 1.03224 D93 -2.18923 0.00043 -0.16434 0.25603 0.09169 -2.09754 D94 -1.04803 0.00081 -0.15323 0.22357 0.07038 -0.97766 D95 2.08715 0.00076 -0.16464 0.25320 0.08860 2.17575 D96 3.13171 0.00016 -0.01305 0.03368 0.02025 -3.13123 D97 0.00348 -0.00023 -0.02973 0.03494 0.00490 0.00839 D98 -0.00372 0.00019 -0.00229 0.00515 0.00290 -0.00082 D99 -3.13194 -0.00021 -0.01897 0.00641 -0.01245 3.13879 D100 -3.13118 -0.00009 0.01219 -0.03232 -0.02047 3.13153 D101 0.02506 -0.00051 0.00811 -0.03680 -0.02898 -0.00392 D102 0.00400 -0.00016 0.00060 -0.00272 -0.00209 0.00191 D103 -3.12294 -0.00058 -0.00348 -0.00719 -0.01060 -3.13354 D104 -0.00180 -0.00001 0.00498 -0.00363 0.00128 -0.00053 D105 -3.13589 -0.00025 -0.00859 0.00079 -0.00781 3.13949 D106 3.12638 0.00039 0.02170 -0.00490 0.01667 -3.14014 D107 -0.00772 0.00015 0.00813 -0.00047 0.00759 -0.00012 D108 0.00705 -0.00019 -0.00592 -0.00039 -0.00627 0.00079 D109 -3.13450 -0.00015 -0.00936 0.00253 -0.00681 -3.14131 D110 3.14113 0.00005 0.00770 -0.00482 0.00284 -3.13922 D111 -0.00043 0.00009 0.00425 -0.00191 0.00230 0.00187 D112 -0.00678 0.00022 0.00426 0.00280 0.00709 0.00030 D113 -3.14126 0.00009 -0.00543 0.00493 -0.00054 3.14138 D114 3.13478 0.00018 0.00770 -0.00011 0.00762 -3.14079 D115 0.00030 0.00005 -0.00198 0.00202 -0.00001 0.00029 D116 0.00123 -0.00005 -0.00162 -0.00123 -0.00291 -0.00167 D117 3.12820 0.00039 0.00254 0.00325 0.00564 3.13384 D118 3.13575 0.00008 0.00801 -0.00334 0.00468 3.14043 D119 -0.02047 0.00052 0.01217 0.00114 0.01323 -0.00724 D120 1.84846 0.00157 0.03312 -0.15846 -0.12541 1.72305 D121 -1.37977 0.00145 0.02178 -0.14848 -0.12678 -1.50655 D122 -1.26953 0.00028 0.00728 -0.14775 -0.14040 -1.40992 D123 1.78543 0.00017 -0.00406 -0.13778 -0.14177 1.64366 D124 3.05756 -0.00003 0.00289 -0.00023 0.00262 3.06019 D125 -0.06956 -0.00024 -0.01133 0.00584 -0.00553 -0.07509 D126 0.00179 0.00015 0.01396 -0.01019 0.00376 0.00555 D127 -3.12534 -0.00007 -0.00025 -0.00413 -0.00439 -3.12973 D128 -3.04938 0.00003 0.00058 -0.00733 -0.00676 -3.05614 D129 0.08532 -0.00002 -0.00766 0.01274 0.00500 0.09033 D130 0.00553 -0.00007 -0.01106 0.00265 -0.00840 -0.00287 D131 3.14023 -0.00012 -0.01930 0.02272 0.00336 -3.13959 D132 -0.00524 -0.00013 -0.00784 0.00844 0.00059 -0.00465 D133 -3.14108 -0.00017 -0.00971 0.00835 -0.00137 3.14074 D134 3.12189 0.00009 0.00638 0.00239 0.00874 3.13063 D135 -0.01396 0.00005 0.00451 0.00230 0.00679 -0.00717 D136 0.00138 0.00002 -0.00126 0.00091 -0.00034 0.00104 D137 -3.13899 0.00005 0.00199 -0.00380 -0.00183 -3.14082 D138 3.13721 0.00006 0.00061 0.00100 0.00161 3.13882 D139 -0.00316 0.00009 0.00386 -0.00371 0.00012 -0.00304 D140 0.00594 0.00007 0.00418 -0.00847 -0.00429 0.00165 D141 -3.13484 0.00001 0.00467 -0.01036 -0.00572 -3.14056 D142 -3.13688 0.00003 0.00095 -0.00373 -0.00279 -3.13968 D143 0.00552 -0.00002 0.00143 -0.00562 -0.00422 0.00130 D144 -0.00941 -0.00004 0.00200 0.00667 0.00868 -0.00073 D145 3.13900 0.00002 0.01025 -0.01316 -0.00298 3.13602 D146 3.13138 0.00001 0.00152 0.00856 0.01010 3.14148 D147 -0.00340 0.00007 0.00977 -0.01127 -0.00156 -0.00496 Item Value Threshold Converged? Maximum Force 0.034445 0.000450 NO RMS Force 0.003239 0.000300 NO Maximum Displacement 1.433525 0.001800 NO RMS Displacement 0.269691 0.001200 NO Predicted change in Energy=-3.996671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271445 2.463798 1.629628 2 6 0 -1.630062 3.796008 1.212402 3 1 0 -1.817564 4.011217 0.161917 4 1 0 -2.048253 4.606372 1.813020 5 1 0 -0.551338 3.772056 1.378948 6 6 0 -1.980166 2.196629 3.111653 7 1 0 -2.424911 1.252774 3.437486 8 1 0 -0.904706 2.155152 3.298325 9 1 0 -2.401645 2.996081 3.722271 10 6 0 -3.789920 2.499862 1.394635 11 1 0 -4.251378 1.561589 1.710357 12 1 0 -4.234154 3.310318 1.976122 13 1 0 -4.016071 2.665778 0.341462 14 7 0 -1.664437 1.331985 0.881626 15 6 0 -1.655621 1.163708 -0.449533 16 6 0 -1.055668 -0.157798 -1.011439 17 6 0 -2.075562 -1.305471 -1.060147 18 6 0 -3.412854 -1.120439 -0.720949 19 6 0 -4.329157 -2.163484 -0.842321 20 6 0 -3.919767 -3.406240 -1.308947 21 6 0 -2.586049 -3.596818 -1.664335 22 6 0 -1.675425 -2.554592 -1.545467 23 1 0 -0.646027 -2.717578 -1.837724 24 1 0 -2.254758 -4.557258 -2.040868 25 1 0 -4.631372 -4.218121 -1.397949 26 1 0 -5.364347 -1.998468 -0.568193 27 1 0 -3.757743 -0.159782 -0.359955 28 7 0 0.276714 -0.579762 -0.497285 29 6 0 1.401855 -0.475320 -1.437708 30 6 0 2.096912 0.872725 -1.540856 31 6 0 3.140977 0.988674 -2.465604 32 6 0 3.833003 2.183343 -2.610174 33 6 0 3.492105 3.288116 -1.830371 34 6 0 2.457468 3.180444 -0.910484 35 6 0 1.763994 1.978049 -0.765925 36 1 0 0.966045 1.912540 -0.038693 37 1 0 2.182704 4.031097 -0.298315 38 1 0 4.030616 4.221394 -1.941729 39 1 0 4.639848 2.253727 -3.330034 40 1 0 3.414300 0.134242 -3.075749 41 1 0 2.137408 -1.230876 -1.167435 42 1 0 1.029942 -0.755270 -2.424993 43 6 0 0.418355 -1.115549 0.742434 44 6 0 1.771513 -1.625822 1.168309 45 6 0 2.586812 -0.818655 1.963965 46 6 0 3.795692 -1.309614 2.446597 47 6 0 4.195006 -2.608044 2.143528 48 6 0 3.381217 -3.414757 1.354224 49 6 0 2.172623 -2.927425 0.866334 50 1 0 1.547900 -3.560747 0.248318 51 1 0 3.685684 -4.426623 1.115421 52 1 0 5.135958 -2.990096 2.520116 53 1 0 4.423170 -0.676980 3.062689 54 1 0 2.275393 0.188852 2.210775 55 8 0 -0.521768 -1.192165 1.540358 56 1 0 -0.864445 0.117269 -2.047080 57 8 0 -2.097642 1.973728 -1.264600 58 1 0 -1.385933 0.515308 1.418361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1695305 0.1332825 0.1059700 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2933.6324401624 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.17D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.89D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999604 -0.019627 -0.008746 -0.018190 Ang= -3.23 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999666 -0.016341 0.015446 -0.012707 Ang= -2.96 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45934707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2529 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3228 1408. Error on total polarization charges = 0.02406 SCF Done: E(RB3LYP) = -1267.99678578 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030496 0.000649228 0.000423605 2 6 0.000130532 -0.000603039 -0.000375967 3 1 0.000038266 -0.000173807 0.000121771 4 1 -0.000106605 0.000058525 -0.000157338 5 1 -0.000018278 -0.000184369 0.000227324 6 6 -0.000029289 -0.000136995 -0.000286697 7 1 0.000054580 -0.000011482 0.000047164 8 1 -0.000022264 -0.000012092 0.000095168 9 1 0.000003945 0.000042884 0.000001460 10 6 0.000040417 -0.000201502 0.000208737 11 1 -0.000030921 0.000073637 -0.000012818 12 1 0.000087425 0.000233527 -0.000072531 13 1 -0.000150125 0.000181080 -0.000140188 14 7 0.000051669 -0.001116216 -0.001576554 15 6 0.000526074 -0.000825475 0.001350479 16 6 0.000386068 -0.000430504 -0.002043795 17 6 -0.000838654 -0.001637705 0.001967914 18 6 -0.000092581 0.001275312 -0.000580631 19 6 -0.000127646 0.000361498 0.000290302 20 6 -0.000004206 -0.000463758 0.000012682 21 6 0.000150770 0.000261850 -0.000565101 22 6 -0.000195443 0.000921387 0.000376658 23 1 -0.000536271 -0.000649422 0.000258687 24 1 -0.000055743 -0.000041552 -0.000072576 25 1 0.000133559 -0.000113334 -0.000017893 26 1 -0.000063688 -0.000007182 -0.000028007 27 1 -0.000117987 -0.000304228 -0.000412621 28 7 0.000620759 0.003060026 0.001502422 29 6 -0.000463809 -0.001046576 -0.000413447 30 6 0.000406430 -0.000681956 -0.000563648 31 6 0.000224451 0.000471165 -0.000118126 32 6 -0.000124190 0.000003370 0.000260579 33 6 0.000188107 -0.000227596 0.000023039 34 6 -0.000180275 0.000214236 -0.000510408 35 6 -0.000684696 0.000162731 0.000495435 36 1 -0.000321796 0.000106499 -0.000240334 37 1 -0.000026493 0.000080217 0.000088617 38 1 -0.000003733 0.000053349 0.000064892 39 1 0.000021847 0.000015957 0.000040569 40 1 0.000125558 -0.000012819 -0.000044681 41 1 0.000298462 0.000268064 0.000525333 42 1 0.000247915 -0.000316207 -0.000267208 43 6 -0.000400737 -0.000635558 -0.000509770 44 6 -0.000457044 0.000305194 0.000953000 45 6 0.000262216 -0.000082912 -0.000930213 46 6 -0.000215536 0.000022774 0.000161053 47 6 0.000071836 0.000085615 0.000232224 48 6 0.000279415 -0.000185831 -0.000469081 49 6 0.000196871 -0.000217251 0.000027556 50 1 0.000126550 0.000355459 -0.000477467 51 1 -0.000052525 0.000014859 -0.000030220 52 1 -0.000130063 0.000016882 0.000063626 53 1 0.000043455 -0.000045374 0.000058514 54 1 0.000026761 0.000142134 0.000179658 55 8 0.000810289 0.001371749 0.000390881 56 1 0.000170694 -0.000178790 0.000517964 57 8 0.000308297 0.000625217 -0.000162592 58 1 -0.000613115 -0.000890897 0.000112600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003060026 RMS 0.000538491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004343671 RMS 0.000659485 Search for a local minimum. Step number 44 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 42 44 DE= -2.02D-04 DEPred=-4.00D-04 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-01 DXNew= 5.0972D-01 2.9138D+00 Trust test= 5.06D-01 RLast= 9.71D-01 DXMaxT set to 5.10D-01 ITU= 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 ITU= 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00045 0.00137 0.00235 0.00338 Eigenvalues --- 0.00374 0.00405 0.00641 0.00789 0.01298 Eigenvalues --- 0.01403 0.01559 0.01673 0.01778 0.01949 Eigenvalues --- 0.02138 0.02206 0.02212 0.02262 0.02266 Eigenvalues --- 0.02271 0.02280 0.02283 0.02291 0.02294 Eigenvalues --- 0.02295 0.02298 0.02299 0.02301 0.02302 Eigenvalues --- 0.02306 0.02307 0.02308 0.02310 0.02314 Eigenvalues --- 0.02322 0.02325 0.02406 0.02437 0.03118 Eigenvalues --- 0.03751 0.04016 0.04629 0.04791 0.05436 Eigenvalues --- 0.05500 0.05523 0.05544 0.05649 0.05682 Eigenvalues --- 0.05697 0.05725 0.06222 0.06375 0.06528 Eigenvalues --- 0.06936 0.08153 0.10232 0.12992 0.14596 Eigenvalues --- 0.15339 0.15422 0.15611 0.15739 0.15945 Eigenvalues --- 0.15952 0.15961 0.15987 0.15994 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16013 Eigenvalues --- 0.16018 0.16026 0.16029 0.16117 0.16161 Eigenvalues --- 0.16202 0.18981 0.19289 0.21614 0.21941 Eigenvalues --- 0.21990 0.22004 0.22032 0.22117 0.22410 Eigenvalues --- 0.22769 0.23285 0.23364 0.23508 0.23885 Eigenvalues --- 0.24177 0.24442 0.25432 0.25620 0.27140 Eigenvalues --- 0.28263 0.29155 0.29357 0.29465 0.29775 Eigenvalues --- 0.31312 0.31716 0.33813 0.33893 0.34333 Eigenvalues --- 0.34440 0.34988 0.35039 0.35066 0.35084 Eigenvalues --- 0.35147 0.35183 0.35206 0.35247 0.35394 Eigenvalues --- 0.35655 0.35836 0.35904 0.35938 0.35960 Eigenvalues --- 0.35972 0.35980 0.35991 0.36003 0.36010 Eigenvalues --- 0.36012 0.36023 0.36031 0.36055 0.36198 Eigenvalues --- 0.36935 0.37040 0.39779 0.40634 0.41834 Eigenvalues --- 0.43543 0.43564 0.43628 0.43805 0.44036 Eigenvalues --- 0.44187 0.45981 0.46811 0.47790 0.47941 Eigenvalues --- 0.48085 0.48190 0.48285 0.48378 0.48485 Eigenvalues --- 0.48594 0.48640 0.51272 0.57577 0.59140 Eigenvalues --- 0.65733 0.90858 0.94489 RFO step: Lambda=-1.08868584D-03 EMin= 9.24133861D-06 Quartic linear search produced a step of -0.26579. Iteration 1 RMS(Cart)= 0.20440303 RMS(Int)= 0.01129014 Iteration 2 RMS(Cart)= 0.02879962 RMS(Int)= 0.00030814 Iteration 3 RMS(Cart)= 0.00058318 RMS(Int)= 0.00020638 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00020638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90320 -0.00039 -0.00009 -0.00377 -0.00386 2.89934 R2 2.89851 0.00002 -0.00004 0.00030 0.00026 2.89877 R3 2.90446 0.00019 -0.00007 0.00166 0.00159 2.90605 R4 2.80862 -0.00007 -0.00018 0.00169 0.00151 2.81013 R5 2.05710 0.00004 0.00018 -0.00025 -0.00007 2.05703 R6 2.06345 0.00006 0.00011 0.00020 0.00032 2.06377 R7 2.06314 0.00028 0.00016 0.00011 0.00027 2.06342 R8 2.06563 -0.00005 -0.00008 -0.00091 -0.00099 2.06464 R9 2.06420 0.00007 0.00010 0.00034 0.00044 2.06465 R10 2.06112 0.00004 0.00006 0.00023 0.00029 2.06141 R11 2.06403 0.00000 0.00003 0.00012 0.00016 2.06418 R12 2.06345 0.00015 0.00012 0.00102 0.00114 2.06459 R13 2.05958 -0.00015 -0.00027 0.00064 0.00037 2.05995 R14 2.53560 0.00004 -0.00021 -0.00054 -0.00075 2.53485 R15 1.92029 0.00089 0.00056 0.00589 0.00644 1.92673 R16 2.94097 -0.00223 -0.00131 0.01389 0.01258 2.95356 R17 2.32663 0.00055 0.00045 0.00086 0.00131 2.32793 R18 2.90287 -0.00147 -0.00153 -0.01405 -0.01559 2.88729 R19 2.81414 -0.00285 -0.00096 0.00652 0.00557 2.81970 R20 2.05692 0.00039 -0.00002 0.00347 0.00346 2.06038 R21 2.63048 0.00134 0.00060 0.01076 0.01136 2.64184 R22 2.64288 -0.00046 -0.00017 -0.00600 -0.00617 2.63671 R23 2.63363 -0.00010 -0.00005 -0.00220 -0.00226 2.63138 R24 2.04591 -0.00040 -0.00019 -0.00380 -0.00399 2.04192 R25 2.62514 0.00040 0.00027 0.00177 0.00205 2.62719 R26 2.04754 0.00001 0.00001 0.00017 0.00018 2.04772 R27 2.63305 -0.00030 -0.00021 -0.00263 -0.00284 2.63021 R28 2.04707 0.00005 0.00004 0.00020 0.00025 2.04731 R29 2.62502 0.00047 0.00027 0.00260 0.00287 2.62789 R30 2.04752 0.00005 0.00005 -0.00005 0.00000 2.04752 R31 2.04548 0.00065 0.00053 -0.00030 0.00023 2.04571 R32 2.77812 -0.00001 0.00133 0.00106 0.00238 2.78050 R33 2.56616 -0.00062 0.00062 0.00750 0.00812 2.57427 R34 2.87274 -0.00043 -0.00002 0.00209 0.00208 2.87482 R35 2.05707 -0.00041 -0.00040 0.00372 0.00332 2.06039 R36 2.06268 0.00034 -0.00050 0.00367 0.00317 2.06585 R37 2.64472 -0.00012 -0.00036 -0.00097 -0.00133 2.64340 R38 2.62739 0.00072 0.00067 0.00143 0.00210 2.62949 R39 2.62327 0.00031 0.00054 -0.00012 0.00043 2.62370 R40 2.05019 0.00009 0.00014 -0.00100 -0.00087 2.04932 R41 2.63536 0.00006 -0.00033 0.00150 0.00117 2.63653 R42 2.04767 0.00003 0.00003 0.00009 0.00012 2.04779 R43 2.62411 0.00030 0.00051 -0.00091 -0.00040 2.62371 R44 2.04702 0.00007 0.00007 0.00005 0.00012 2.04714 R45 2.63721 -0.00031 -0.00055 0.00154 0.00099 2.63819 R46 2.04742 0.00011 0.00009 0.00041 0.00051 2.04793 R47 2.04395 0.00038 0.00022 -0.00073 -0.00051 2.04343 R48 2.84890 -0.00049 -0.00070 -0.00230 -0.00301 2.84590 R49 2.33470 0.00020 0.00025 -0.00192 -0.00167 2.33303 R50 2.63839 -0.00070 -0.00029 -0.00380 -0.00410 2.63429 R51 2.63632 0.00012 0.00017 0.00271 0.00288 2.63920 R52 2.62894 0.00014 -0.00015 0.00149 0.00133 2.63027 R53 2.04664 0.00020 0.00007 0.00038 0.00046 2.04710 R54 2.63020 0.00019 0.00017 -0.00045 -0.00027 2.62993 R55 2.04713 0.00001 -0.00001 0.00001 0.00000 2.04713 R56 2.62939 0.00049 0.00021 0.00164 0.00186 2.63125 R57 2.04682 0.00007 0.00006 0.00042 0.00049 2.04731 R58 2.62952 -0.00006 0.00006 -0.00151 -0.00145 2.62807 R59 2.04719 -0.00001 -0.00001 -0.00025 -0.00026 2.04693 R60 2.04695 0.00041 0.00057 -0.00605 -0.00548 2.04147 A1 1.91152 0.00016 0.00035 0.00166 0.00200 1.91352 A2 1.92900 0.00026 0.00065 -0.00175 -0.00110 1.92790 A3 1.93175 -0.00055 -0.00119 0.00129 0.00010 1.93185 A4 1.91711 -0.00027 -0.00043 -0.00131 -0.00174 1.91537 A5 1.85051 0.00005 -0.00008 0.00118 0.00109 1.85160 A6 1.92241 0.00034 0.00067 -0.00094 -0.00027 1.92214 A7 1.94078 0.00013 -0.00033 0.00488 0.00454 1.94532 A8 1.91163 -0.00028 0.00041 -0.00552 -0.00511 1.90652 A9 1.93055 0.00011 0.00005 0.00402 0.00405 1.93460 A10 1.89454 0.00012 0.00010 -0.00130 -0.00119 1.89335 A11 1.89836 -0.00015 -0.00030 0.00230 0.00197 1.90032 A12 1.88681 0.00008 0.00008 -0.00468 -0.00460 1.88221 A13 1.94031 -0.00005 -0.00021 -0.00132 -0.00153 1.93878 A14 1.93768 -0.00001 0.00006 0.00137 0.00143 1.93911 A15 1.91758 -0.00002 -0.00008 0.00069 0.00062 1.91820 A16 1.89321 0.00004 0.00017 0.00012 0.00029 1.89350 A17 1.88473 0.00004 0.00024 0.00045 0.00070 1.88542 A18 1.88875 0.00000 -0.00018 -0.00136 -0.00153 1.88721 A19 1.93163 -0.00002 -0.00011 -0.00023 -0.00034 1.93129 A20 1.91552 0.00021 0.00001 0.00524 0.00523 1.92075 A21 1.93512 0.00028 0.00050 0.00349 0.00398 1.93910 A22 1.88786 -0.00012 -0.00028 -0.00247 -0.00275 1.88512 A23 1.89909 -0.00011 -0.00004 -0.00382 -0.00385 1.89524 A24 1.89356 -0.00025 -0.00010 -0.00248 -0.00259 1.89097 A25 2.21115 -0.00009 0.00070 -0.01058 -0.01190 2.19925 A26 2.04668 0.00024 0.00211 0.01603 0.01612 2.06280 A27 2.00581 -0.00006 0.00022 0.01384 0.01203 2.01784 A28 2.05694 -0.00434 -0.00393 0.00212 -0.00183 2.05511 A29 2.17962 0.00192 0.00121 -0.00751 -0.00632 2.17329 A30 2.04658 0.00242 0.00271 0.00530 0.00799 2.05457 A31 1.97132 0.00161 0.00255 0.00921 0.01183 1.98315 A32 2.04976 -0.00224 -0.00486 -0.00808 -0.01307 2.03669 A33 1.76876 0.00065 0.00165 -0.00778 -0.00630 1.76245 A34 1.97499 -0.00060 -0.00167 0.01208 0.01046 1.98545 A35 1.84967 0.00028 0.00160 0.00542 0.00709 1.85676 A36 1.81618 0.00067 0.00188 -0.01478 -0.01305 1.80313 A37 2.13035 0.00055 0.00083 -0.00660 -0.00576 2.12459 A38 2.08098 -0.00043 -0.00074 0.01012 0.00939 2.09037 A39 2.06934 -0.00011 -0.00018 -0.00315 -0.00336 2.06598 A40 2.10707 -0.00013 -0.00004 0.00129 0.00122 2.10830 A41 2.10046 0.00030 0.00017 0.00241 0.00260 2.10306 A42 2.07565 -0.00017 -0.00014 -0.00370 -0.00382 2.07183 A43 2.10022 -0.00000 0.00005 -0.00051 -0.00048 2.09974 A44 2.08535 0.00001 0.00003 0.00084 0.00088 2.08623 A45 2.09762 -0.00001 -0.00008 -0.00033 -0.00040 2.09722 A46 2.08303 0.00006 0.00001 -0.00074 -0.00075 2.08228 A47 2.09959 0.00010 0.00018 0.00225 0.00243 2.10202 A48 2.10056 -0.00017 -0.00020 -0.00149 -0.00168 2.09888 A49 2.09792 0.00011 -0.00004 0.00191 0.00186 2.09977 A50 2.09735 -0.00010 -0.00006 -0.00043 -0.00048 2.09686 A51 2.08791 -0.00001 0.00010 -0.00149 -0.00138 2.08653 A52 2.10861 0.00007 0.00020 0.00149 0.00166 2.11027 A53 2.09471 -0.00005 -0.00027 0.00001 -0.00026 2.09445 A54 2.07986 -0.00002 0.00008 -0.00148 -0.00140 2.07846 A55 2.03059 0.00132 0.00666 -0.04329 -0.03671 1.99388 A56 2.11802 -0.00401 -0.00423 0.02662 0.02233 2.14036 A57 2.13199 0.00269 -0.00226 0.01798 0.01566 2.14765 A58 2.04466 -0.00291 -0.00246 -0.01100 -0.01362 2.03104 A59 1.88495 0.00173 0.00444 0.01950 0.02396 1.90891 A60 1.87508 0.00034 -0.00181 -0.00419 -0.00631 1.86877 A61 1.90011 0.00019 -0.00084 0.00892 0.00813 1.90824 A62 1.89848 0.00122 0.00180 -0.01704 -0.01546 1.88301 A63 1.85125 -0.00039 -0.00105 0.00533 0.00431 1.85556 A64 2.04811 0.00123 0.00123 0.01335 0.01461 2.06272 A65 2.16237 -0.00128 -0.00109 -0.01495 -0.01600 2.14638 A66 2.07265 0.00004 -0.00017 0.00150 0.00136 2.07401 A67 2.10832 -0.00014 0.00004 -0.00107 -0.00105 2.10727 A68 2.08782 0.00007 0.00013 -0.00217 -0.00205 2.08577 A69 2.08704 0.00007 -0.00018 0.00326 0.00307 2.09011 A70 2.09633 0.00004 0.00002 -0.00025 -0.00025 2.09608 A71 2.09011 0.00002 -0.00004 0.00139 0.00133 2.09144 A72 2.09675 -0.00005 0.00001 -0.00112 -0.00113 2.09562 A73 2.08418 0.00012 -0.00003 0.00190 0.00187 2.08605 A74 2.09847 -0.00003 0.00013 -0.00047 -0.00034 2.09812 A75 2.10054 -0.00010 -0.00010 -0.00143 -0.00153 2.09901 A76 2.10096 -0.00012 -0.00002 -0.00187 -0.00191 2.09905 A77 2.09714 0.00000 -0.00024 -0.00079 -0.00104 2.09610 A78 2.08509 0.00012 0.00025 0.00267 0.00291 2.08800 A79 2.10394 0.00005 0.00015 -0.00019 -0.00007 2.10387 A80 2.09815 -0.00007 -0.00004 -0.00647 -0.00652 2.09163 A81 2.08108 0.00001 -0.00011 0.00662 0.00650 2.08758 A82 2.07723 0.00129 0.00089 0.00826 0.00915 2.08638 A83 2.13496 -0.00237 -0.00114 -0.00080 -0.00193 2.13303 A84 2.07096 0.00109 0.00025 -0.00752 -0.00727 2.06369 A85 2.08225 0.00096 -0.00007 0.01062 0.01056 2.09281 A86 2.10914 -0.00143 -0.00027 -0.00980 -0.01006 2.09907 A87 2.08846 0.00046 0.00010 -0.00072 -0.00063 2.08783 A88 2.09568 -0.00015 0.00010 0.00003 0.00013 2.09581 A89 2.09413 0.00010 -0.00040 0.00141 0.00101 2.09514 A90 2.09336 0.00005 0.00031 -0.00142 -0.00112 2.09224 A91 2.09785 -0.00007 -0.00020 0.00022 0.00002 2.09787 A92 2.08810 0.00006 0.00024 0.00038 0.00062 2.08872 A93 2.09723 0.00001 -0.00004 -0.00061 -0.00065 2.09658 A94 2.09047 0.00014 0.00026 0.00080 0.00106 2.09152 A95 2.09738 -0.00018 -0.00027 -0.00259 -0.00286 2.09452 A96 2.09534 0.00005 0.00001 0.00179 0.00180 2.09714 A97 2.09883 -0.00032 -0.00033 -0.00253 -0.00286 2.09597 A98 2.09694 0.00015 0.00013 0.00027 0.00040 2.09734 A99 2.08741 0.00017 0.00019 0.00227 0.00246 2.08987 A100 2.09508 -0.00006 0.00003 0.00220 0.00224 2.09732 A101 2.09807 -0.00030 0.00005 -0.00222 -0.00215 2.09592 A102 2.09003 0.00036 -0.00011 -0.00001 -0.00010 2.08993 D1 3.13821 -0.00009 -0.00506 -0.03087 -0.03592 3.10229 D2 -1.05105 -0.00004 -0.00487 -0.03301 -0.03788 -1.08893 D3 1.02691 -0.00006 -0.00449 -0.03978 -0.04428 0.98264 D4 -1.03052 -0.00015 -0.00495 -0.03254 -0.03748 -1.06800 D5 1.06341 -0.00010 -0.00477 -0.03468 -0.03945 1.02396 D6 3.14137 -0.00012 -0.00438 -0.04145 -0.04584 3.09553 D7 1.10408 0.00008 -0.00447 -0.03405 -0.03851 1.06557 D8 -3.08518 0.00013 -0.00428 -0.03618 -0.04047 -3.12565 D9 -1.00722 0.00011 -0.00390 -0.04295 -0.04687 -1.05408 D10 -3.14111 0.00028 0.00303 0.00000 0.00304 -3.13807 D11 -1.03181 0.00029 0.00315 0.00019 0.00334 -1.02847 D12 1.05681 0.00028 0.00291 -0.00017 0.00274 1.05954 D13 1.02045 0.00003 0.00228 0.00194 0.00422 1.02467 D14 3.12975 0.00004 0.00239 0.00213 0.00452 3.13428 D15 -1.06482 0.00003 0.00216 0.00177 0.00392 -1.06090 D16 -1.05627 -0.00026 0.00176 0.00308 0.00484 -1.05143 D17 1.05303 -0.00025 0.00188 0.00327 0.00514 1.05818 D18 -3.14154 -0.00026 0.00164 0.00290 0.00454 -3.13700 D19 -3.12051 -0.00012 0.00005 0.01976 0.01980 -3.10070 D20 -1.03812 -0.00015 -0.00036 0.01988 0.01951 -1.01861 D21 1.05352 -0.00015 -0.00016 0.02239 0.02224 1.07575 D22 -1.00937 0.00007 0.00062 0.01984 0.02046 -0.98891 D23 1.07301 0.00004 0.00021 0.01996 0.02017 1.09318 D24 -3.11853 0.00004 0.00041 0.02248 0.02289 -3.09564 D25 1.02262 0.00017 0.00065 0.01995 0.02060 1.04322 D26 3.10500 0.00014 0.00024 0.02007 0.02031 3.12531 D27 -1.08654 0.00014 0.00044 0.02258 0.02303 -1.06351 D28 -1.04824 -0.00001 -0.00240 -0.03628 -0.03860 -1.08684 D29 2.31634 -0.00048 -0.02325 -0.14690 -0.17022 2.14612 D30 -3.11976 0.00006 -0.00214 -0.03963 -0.04169 3.12174 D31 0.24482 -0.00041 -0.02298 -0.15025 -0.17331 0.07151 D32 1.09020 0.00017 -0.00193 -0.03826 -0.04011 1.05010 D33 -1.82840 -0.00030 -0.02277 -0.14888 -0.17173 -2.00013 D34 -3.06019 -0.00055 -0.00875 -0.02456 -0.03330 -3.09349 D35 0.07063 -0.00059 -0.01054 -0.03489 -0.04536 0.02526 D36 -0.13709 -0.00006 0.01181 0.08416 0.09590 -0.04120 D37 2.99372 -0.00010 0.01002 0.07383 0.08383 3.07755 D38 1.49534 -0.00096 -0.01988 -0.04485 -0.06476 1.43057 D39 -0.85241 0.00062 -0.01486 -0.06552 -0.08035 -0.93276 D40 -2.81662 0.00036 -0.01607 -0.03916 -0.05530 -2.87192 D41 -1.63631 -0.00092 -0.01822 -0.03524 -0.05345 -1.68976 D42 2.29913 0.00065 -0.01320 -0.05591 -0.06903 2.23009 D43 0.33492 0.00039 -0.01441 -0.02955 -0.04398 0.29093 D44 0.07594 0.00143 0.00541 -0.01409 -0.00875 0.06720 D45 3.14024 0.00164 0.00404 -0.00858 -0.00460 3.13564 D46 2.45842 -0.00090 -0.00101 -0.00369 -0.00464 2.45378 D47 -0.76047 -0.00069 -0.00237 0.00182 -0.00049 -0.76096 D48 -1.84538 -0.00023 0.00135 -0.01217 -0.01081 -1.85619 D49 1.21891 -0.00002 -0.00001 -0.00666 -0.00667 1.21225 D50 -1.90539 -0.00042 0.01315 0.07800 0.09097 -1.81442 D51 1.31170 -0.00047 0.01058 0.05804 0.06860 1.38030 D52 2.03164 0.00020 0.01629 0.05856 0.07479 2.10643 D53 -1.03445 0.00015 0.01372 0.03860 0.05242 -0.98203 D54 0.03206 -0.00024 0.01408 0.05509 0.06917 0.10124 D55 -3.03403 -0.00029 0.01152 0.03513 0.04681 -2.98723 D56 3.08221 0.00002 -0.00130 -0.01043 -0.01175 3.07046 D57 -0.05679 -0.00004 -0.00371 -0.00856 -0.01228 -0.06907 D58 0.01742 -0.00017 0.00008 -0.01647 -0.01639 0.00103 D59 -3.12158 -0.00024 -0.00233 -0.01460 -0.01692 -3.13850 D60 -3.08718 -0.00005 0.00126 0.00776 0.00900 -3.07818 D61 0.05013 0.00018 0.00208 0.01415 0.01621 0.06634 D62 -0.02017 0.00018 -0.00001 0.01289 0.01288 -0.00729 D63 3.11714 0.00041 0.00081 0.01929 0.02009 3.13723 D64 -0.00319 0.00004 -0.00020 0.00661 0.00641 0.00322 D65 3.13665 0.00000 -0.00083 0.00596 0.00513 -3.14140 D66 3.13585 0.00010 0.00217 0.00477 0.00695 -3.14039 D67 -0.00750 0.00006 0.00155 0.00412 0.00566 -0.00183 D68 -0.00864 0.00010 0.00024 0.00714 0.00737 -0.00126 D69 3.13576 0.00002 0.00055 0.00134 0.00188 3.13764 D70 3.13472 0.00013 0.00087 0.00779 0.00866 -3.13980 D71 -0.00406 0.00005 0.00118 0.00200 0.00316 -0.00090 D72 0.00591 -0.00009 -0.00016 -0.01068 -0.01086 -0.00495 D73 -3.12902 -0.00018 -0.00096 -0.00932 -0.01029 -3.13930 D74 -3.13850 -0.00001 -0.00047 -0.00488 -0.00536 3.13932 D75 0.00977 -0.00010 -0.00127 -0.00351 -0.00479 0.00497 D76 0.00867 -0.00005 0.00005 0.00066 0.00069 0.00936 D77 -3.12868 -0.00028 -0.00077 -0.00568 -0.00646 -3.13514 D78 -3.13956 0.00004 0.00084 -0.00070 0.00012 -3.13943 D79 0.00628 -0.00019 0.00003 -0.00704 -0.00703 -0.00074 D80 1.48526 0.00040 0.06302 0.01626 0.07945 1.56472 D81 -2.64623 -0.00002 0.06376 0.03634 0.10022 -2.54601 D82 -0.65617 0.00054 0.06380 0.04997 0.11386 -0.54231 D83 -1.73248 0.00013 0.06553 0.03678 0.10223 -1.63025 D84 0.41921 -0.00029 0.06628 0.05685 0.12300 0.54220 D85 2.40927 0.00028 0.06631 0.07048 0.13664 2.54590 D86 3.05714 -0.00105 -0.02080 -0.04384 -0.06436 2.99279 D87 -0.09340 -0.00091 -0.01696 -0.05240 -0.06909 -0.16248 D88 -0.00453 -0.00102 -0.02385 -0.06235 -0.08648 -0.09101 D89 3.12812 -0.00088 -0.02001 -0.07091 -0.09121 3.03691 D90 -3.10702 0.00081 -0.06155 0.26193 0.20028 -2.90673 D91 0.04639 0.00084 -0.06979 0.27222 0.20233 0.24872 D92 1.03224 0.00047 -0.06500 0.23642 0.17141 1.20365 D93 -2.09754 0.00051 -0.07323 0.24671 0.17346 -1.92408 D94 -0.97766 0.00017 -0.06426 0.23448 0.17034 -0.80732 D95 2.17575 0.00020 -0.07250 0.24477 0.17238 2.34813 D96 -3.13123 0.00003 -0.00926 0.00933 0.00010 -3.13113 D97 0.00839 0.00007 -0.01014 0.02147 0.01134 0.01972 D98 -0.00082 -0.00002 -0.00145 -0.00053 -0.00199 -0.00281 D99 3.13879 0.00003 -0.00233 0.01161 0.00926 -3.13514 D100 3.13153 0.00001 0.00907 -0.01030 -0.00120 3.13034 D101 -0.00392 0.00007 0.01011 -0.00147 0.00864 0.00471 D102 0.00191 0.00004 0.00074 0.00005 0.00078 0.00269 D103 -3.13354 0.00010 0.00178 0.00887 0.01061 -3.12293 D104 -0.00053 -0.00002 0.00114 -0.00438 -0.00323 -0.00375 D105 3.13949 0.00002 -0.00048 0.00982 0.00936 -3.13434 D106 -3.14014 -0.00007 0.00202 -0.01651 -0.01449 3.12856 D107 -0.00012 -0.00002 0.00040 -0.00230 -0.00190 -0.00202 D108 0.00079 0.00004 -0.00009 0.00972 0.00963 0.01041 D109 -3.14131 0.00003 -0.00097 0.00720 0.00622 -3.13510 D110 -3.13922 -0.00001 0.00153 -0.00454 -0.00299 3.14097 D111 0.00187 -0.00002 0.00065 -0.00706 -0.00640 -0.00454 D112 0.00030 -0.00001 -0.00062 -0.01022 -0.01085 -0.01055 D113 3.14138 -0.00003 -0.00147 0.00098 -0.00051 3.14087 D114 -3.14079 -0.00000 0.00026 -0.00770 -0.00743 3.13497 D115 0.00029 -0.00002 -0.00059 0.00351 0.00291 0.00320 D116 -0.00167 -0.00003 0.00029 0.00538 0.00568 0.00401 D117 3.13384 -0.00008 -0.00075 -0.00340 -0.00417 3.12967 D118 3.14043 -0.00001 0.00114 -0.00575 -0.00461 3.13582 D119 -0.00724 -0.00006 0.00010 -0.01453 -0.01446 -0.02170 D120 1.72305 -0.00008 0.04318 -0.01172 0.03146 1.75451 D121 -1.50655 -0.00015 0.04017 -0.01045 0.02972 -1.47683 D122 -1.40992 -0.00019 0.03948 -0.00351 0.03598 -1.37395 D123 1.64366 -0.00027 0.03647 -0.00223 0.03424 1.67790 D124 3.06019 -0.00004 0.00016 0.00212 0.00228 3.06246 D125 -0.07509 -0.00016 -0.00190 -0.00067 -0.00258 -0.07767 D126 0.00555 0.00014 0.00315 0.00134 0.00449 0.01004 D127 -3.12973 0.00001 0.00109 -0.00146 -0.00037 -3.13009 D128 -3.05614 -0.00000 0.00197 -0.00147 0.00049 -3.05565 D129 0.09033 -0.00016 -0.00361 0.00500 0.00139 0.09171 D130 -0.00287 -0.00005 -0.00106 0.00038 -0.00068 -0.00354 D131 -3.13959 -0.00021 -0.00663 0.00685 0.00022 -3.13937 D132 -0.00465 -0.00010 -0.00249 -0.00292 -0.00541 -0.01005 D133 3.14074 -0.00010 -0.00252 -0.00089 -0.00341 3.13732 D134 3.13063 0.00002 -0.00043 -0.00012 -0.00055 3.13008 D135 -0.00717 0.00002 -0.00046 0.00191 0.00144 -0.00573 D136 0.00104 -0.00002 -0.00028 0.00276 0.00247 0.00351 D137 -3.14082 0.00007 0.00108 0.00361 0.00469 -3.13613 D138 3.13882 -0.00001 -0.00025 0.00072 0.00047 3.13929 D139 -0.00304 0.00007 0.00111 0.00158 0.00269 -0.00035 D140 0.00165 0.00010 0.00238 -0.00104 0.00135 0.00300 D141 -3.14056 0.00010 0.00291 -0.00120 0.00171 -3.13885 D142 -3.13968 0.00002 0.00102 -0.00189 -0.00087 -3.14055 D143 0.00130 0.00002 0.00155 -0.00205 -0.00051 0.00079 D144 -0.00073 -0.00006 -0.00171 -0.00053 -0.00224 -0.00297 D145 3.13602 0.00009 0.00384 -0.00698 -0.00314 3.13288 D146 3.14148 -0.00007 -0.00223 -0.00037 -0.00260 3.13888 D147 -0.00496 0.00009 0.00332 -0.00681 -0.00350 -0.00846 Item Value Threshold Converged? Maximum Force 0.004344 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 1.228758 0.001800 NO RMS Displacement 0.223574 0.001200 NO Predicted change in Energy=-8.789768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276264 2.485252 1.569919 2 6 0 -1.517702 3.764425 1.192738 3 1 0 -1.588011 3.969188 0.125951 4 1 0 -1.945061 4.609700 1.736387 5 1 0 -0.464148 3.687143 1.469009 6 6 0 -2.103370 2.206264 3.068357 7 1 0 -2.632270 1.296587 3.362361 8 1 0 -1.048227 2.092918 3.328204 9 1 0 -2.508944 3.035407 3.649721 10 6 0 -3.770807 2.628685 1.237282 11 1 0 -4.320898 1.735717 1.542520 12 1 0 -4.192767 3.483984 1.770235 13 1 0 -3.922115 2.781684 0.168651 14 7 0 -1.705290 1.308137 0.863004 15 6 0 -1.669182 1.127337 -0.465651 16 6 0 -1.080038 -0.217583 -1.001309 17 6 0 -2.078949 -1.373577 -0.984175 18 6 0 -3.410461 -1.189067 -0.600195 19 6 0 -4.324858 -2.236777 -0.671925 20 6 0 -3.923599 -3.488349 -1.125080 21 6 0 -2.599394 -3.682137 -1.507395 22 6 0 -1.689335 -2.632685 -1.442075 23 1 0 -0.665727 -2.803818 -1.750037 24 1 0 -2.272520 -4.651426 -1.864620 25 1 0 -4.632396 -4.305975 -1.178291 26 1 0 -5.352011 -2.070924 -0.369189 27 1 0 -3.749964 -0.227404 -0.243118 28 7 0 0.281346 -0.592298 -0.518965 29 6 0 1.351413 -0.381570 -1.506641 30 6 0 2.020017 0.984884 -1.497338 31 6 0 2.829101 1.331957 -2.584369 32 6 0 3.474610 2.560510 -2.624819 33 6 0 3.317726 3.468098 -1.576854 34 6 0 2.522808 3.128031 -0.490512 35 6 0 1.874711 1.892099 -0.452336 36 1 0 1.267096 1.633670 0.404001 37 1 0 2.395024 3.825624 0.328923 38 1 0 3.815679 4.429623 -1.609269 39 1 0 4.092525 2.816957 -3.477287 40 1 0 2.945215 0.635624 -3.407580 41 1 0 2.110223 -1.155532 -1.388448 42 1 0 0.909975 -0.532692 -2.495267 43 6 0 0.500357 -1.142877 0.707661 44 6 0 1.868122 -1.671537 1.050774 45 6 0 2.732478 -0.907461 1.833289 46 6 0 3.959448 -1.430346 2.231368 47 6 0 4.323692 -2.721345 1.860594 48 6 0 3.458844 -3.489528 1.085541 49 6 0 2.235599 -2.966865 0.679850 50 1 0 1.572403 -3.564829 0.071853 51 1 0 3.735782 -4.495897 0.796015 52 1 0 5.277300 -3.127074 2.176423 53 1 0 4.627768 -0.829352 2.836081 54 1 0 2.449666 0.094129 2.133826 55 8 0 -0.385317 -1.213852 1.564835 56 1 0 -0.915212 0.030950 -2.050037 57 8 0 -2.089331 1.938376 -1.292236 58 1 0 -1.373396 0.523925 1.423726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1691336 0.1372182 0.1040373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2934.5792800915 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.13D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.65D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999839 -0.011515 -0.012090 -0.006643 Ang= -2.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46263987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3592 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3785 2175. Error on total polarization charges = 0.02394 SCF Done: E(RB3LYP) = -1267.99581857 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659098 0.000301282 -0.001224301 2 6 -0.000860485 0.000132218 0.000900126 3 1 0.000249891 -0.000180484 -0.000242964 4 1 0.000144097 0.000188275 0.000192343 5 1 0.000362930 -0.000482805 -0.000205033 6 6 0.000075314 0.000067340 -0.000098081 7 1 -0.000007056 -0.000025296 -0.000181154 8 1 0.000053024 -0.000037742 0.000108554 9 1 0.000079773 -0.000029729 0.000043455 10 6 0.000599184 0.000267795 -0.000657509 11 1 -0.000153671 -0.000094445 -0.000074846 12 1 -0.000402883 -0.000522790 0.000221282 13 1 -0.000741115 -0.000056410 0.000214196 14 7 -0.001729578 -0.003964355 -0.001449563 15 6 0.000474529 -0.002271224 -0.000334895 16 6 -0.002233505 0.002682911 0.003080645 17 6 -0.002739055 0.003953968 -0.002115333 18 6 0.000781732 -0.002158816 0.000406968 19 6 0.000088025 -0.000225878 -0.000076634 20 6 -0.000390022 -0.000132601 -0.000073689 21 6 0.000385677 -0.000303439 0.000228573 22 6 0.000123449 -0.001052865 -0.000461804 23 1 0.000094926 -0.000530055 0.000490900 24 1 -0.000025154 -0.000048468 -0.000026869 25 1 0.000004566 0.000127380 0.000037093 26 1 -0.000055219 -0.000014810 0.000084313 27 1 -0.000210656 0.000646807 0.000678462 28 7 0.003918170 -0.000106319 0.000468526 29 6 0.000596463 -0.002969585 0.001209660 30 6 -0.000791691 0.001210330 -0.000643168 31 6 0.000126704 0.000739142 -0.000871852 32 6 -0.000246665 0.000828284 0.000507552 33 6 0.000359414 -0.001256788 0.000397969 34 6 -0.000013333 0.000700839 -0.001753833 35 6 -0.000542424 -0.001639045 0.001909984 36 1 0.000471032 0.001646682 0.000075723 37 1 -0.000096802 -0.000233024 -0.000049232 38 1 0.000079918 -0.000001099 0.000052175 39 1 -0.000080649 -0.000116145 -0.000063104 40 1 0.000292095 -0.000355254 0.000117327 41 1 -0.001306370 0.000763788 -0.000250429 42 1 -0.002107723 -0.002409712 -0.000325639 43 6 0.000613485 0.003573863 0.001025556 44 6 0.002505239 -0.001947241 0.000399602 45 6 -0.000659466 0.000076678 0.000448394 46 6 -0.000115712 0.000276731 -0.000336520 47 6 -0.000048309 -0.000087875 0.000114186 48 6 -0.000619468 0.000173695 0.000439915 49 6 -0.000051849 0.000320922 0.001856365 50 1 0.001264474 0.000174444 -0.002000791 51 1 0.000040082 0.000014195 -0.000086626 52 1 0.000157230 -0.000030017 -0.000070646 53 1 0.000067663 0.000036428 0.000026324 54 1 -0.000207552 -0.000236149 -0.000042157 55 8 0.002232949 0.003115874 -0.000892753 56 1 -0.000863867 0.001078211 -0.001503347 57 8 0.000150037 -0.001307418 -0.000467557 58 1 0.001567306 0.001729798 0.000844160 ------------------------------------------------------------------- Cartesian Forces: Max 0.003964355 RMS 0.001105860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015500379 RMS 0.001691265 Search for a local minimum. Step number 45 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 44 DE= 9.67D-04 DEPred=-8.79D-04 R=-1.10D+00 Trust test=-1.10D+00 RLast= 7.05D-01 DXMaxT set to 2.55D-01 ITU= -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 ITU= 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00120 0.00168 0.00336 0.00356 Eigenvalues --- 0.00402 0.00521 0.00667 0.00765 0.01180 Eigenvalues --- 0.01396 0.01523 0.01626 0.01708 0.01944 Eigenvalues --- 0.02085 0.02203 0.02243 0.02262 0.02269 Eigenvalues --- 0.02274 0.02281 0.02287 0.02292 0.02294 Eigenvalues --- 0.02295 0.02298 0.02299 0.02301 0.02302 Eigenvalues --- 0.02306 0.02307 0.02308 0.02310 0.02314 Eigenvalues --- 0.02320 0.02324 0.02375 0.02458 0.03149 Eigenvalues --- 0.03708 0.04009 0.04632 0.04826 0.05410 Eigenvalues --- 0.05448 0.05513 0.05531 0.05623 0.05668 Eigenvalues --- 0.05687 0.05754 0.06253 0.06440 0.06528 Eigenvalues --- 0.06866 0.08105 0.10217 0.12734 0.14609 Eigenvalues --- 0.15343 0.15612 0.15700 0.15880 0.15927 Eigenvalues --- 0.15953 0.15978 0.15994 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16007 0.16009 0.16011 0.16017 Eigenvalues --- 0.16022 0.16032 0.16051 0.16145 0.16157 Eigenvalues --- 0.16227 0.19149 0.21271 0.21682 0.21943 Eigenvalues --- 0.21980 0.22004 0.22078 0.22151 0.22332 Eigenvalues --- 0.22509 0.23205 0.23425 0.23546 0.23970 Eigenvalues --- 0.24012 0.24684 0.25442 0.25916 0.27213 Eigenvalues --- 0.28590 0.29353 0.29405 0.29733 0.30266 Eigenvalues --- 0.30972 0.32008 0.33376 0.33972 0.34341 Eigenvalues --- 0.34621 0.35018 0.35046 0.35068 0.35143 Eigenvalues --- 0.35174 0.35186 0.35220 0.35255 0.35420 Eigenvalues --- 0.35668 0.35810 0.35926 0.35950 0.35961 Eigenvalues --- 0.35972 0.35980 0.35992 0.36004 0.36010 Eigenvalues --- 0.36012 0.36026 0.36040 0.36089 0.36376 Eigenvalues --- 0.36630 0.36945 0.39967 0.40447 0.42184 Eigenvalues --- 0.43525 0.43569 0.43584 0.43728 0.43909 Eigenvalues --- 0.44246 0.45988 0.46821 0.47721 0.47946 Eigenvalues --- 0.48084 0.48199 0.48243 0.48374 0.48471 Eigenvalues --- 0.48588 0.48644 0.50971 0.55525 0.58633 Eigenvalues --- 0.59918 0.90658 0.94418 RFO step: Lambda=-1.42208428D-03 EMin= 6.98782228D-06 Quartic linear search produced a step of -0.72160. Iteration 1 RMS(Cart)= 0.19476567 RMS(Int)= 0.00531313 Iteration 2 RMS(Cart)= 0.01169424 RMS(Int)= 0.00019386 Iteration 3 RMS(Cart)= 0.00004897 RMS(Int)= 0.00019292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89934 0.00056 0.00278 0.00005 0.00283 2.90217 R2 2.89877 -0.00017 -0.00019 -0.00039 -0.00058 2.89819 R3 2.90605 -0.00044 -0.00115 0.00146 0.00031 2.90636 R4 2.81013 -0.00027 -0.00109 -0.00061 -0.00170 2.80843 R5 2.05703 0.00019 0.00005 0.00004 0.00009 2.05712 R6 2.06377 0.00017 -0.00023 0.00035 0.00012 2.06389 R7 2.06342 0.00005 -0.00020 0.00189 0.00169 2.06510 R8 2.06464 0.00018 0.00071 -0.00013 0.00058 2.06522 R9 2.06465 0.00006 -0.00032 0.00053 0.00021 2.06486 R10 2.06141 -0.00005 -0.00021 0.00026 0.00005 2.06146 R11 2.06418 0.00011 -0.00011 0.00000 -0.00011 2.06407 R12 2.06459 -0.00027 -0.00082 0.00042 -0.00040 2.06419 R13 2.05995 -0.00071 -0.00027 -0.00084 -0.00111 2.05884 R14 2.53485 0.00061 0.00054 0.00031 0.00085 2.53570 R15 1.92673 -0.00247 -0.00465 -0.00032 -0.00497 1.92176 R16 2.95356 -0.00641 -0.00908 -0.00858 -0.01766 2.93590 R17 2.32793 -0.00077 -0.00094 0.00024 -0.00070 2.32723 R18 2.88729 0.00060 0.01125 -0.00288 0.00837 2.89566 R19 2.81970 -0.00421 -0.00402 -0.00980 -0.01382 2.80589 R20 2.06038 -0.00153 -0.00249 0.00272 0.00022 2.06060 R21 2.64184 -0.00219 -0.00820 -0.00004 -0.00824 2.63360 R22 2.63671 0.00140 0.00445 0.00182 0.00627 2.64298 R23 2.63138 0.00014 0.00163 0.00075 0.00238 2.63376 R24 2.04192 0.00090 0.00288 -0.00081 0.00207 2.04399 R25 2.62719 0.00024 -0.00148 0.00042 -0.00106 2.62613 R26 2.04772 -0.00006 -0.00013 0.00008 -0.00005 2.04767 R27 2.63021 0.00014 0.00205 -0.00022 0.00183 2.63204 R28 2.04731 -0.00004 -0.00018 0.00023 0.00005 2.04736 R29 2.62789 -0.00029 -0.00207 0.00090 -0.00117 2.62672 R30 2.04752 0.00005 -0.00000 0.00027 0.00026 2.04779 R31 2.04571 0.00072 -0.00016 0.00336 0.00320 2.04891 R32 2.78050 0.00032 -0.00172 -0.00755 -0.00927 2.77123 R33 2.57427 -0.00623 -0.00586 -0.00114 -0.00700 2.56727 R34 2.87482 0.00017 -0.00150 0.00321 0.00171 2.87653 R35 2.06039 -0.00032 -0.00240 -0.00227 -0.00467 2.05572 R36 2.06585 -0.00200 -0.00229 0.00121 -0.00108 2.06477 R37 2.64340 -0.00013 0.00096 0.00209 0.00304 2.64644 R38 2.62949 0.00036 -0.00151 -0.00148 -0.00300 2.62649 R39 2.62370 0.00024 -0.00031 -0.00062 -0.00093 2.62277 R40 2.04932 0.00040 0.00063 0.00091 0.00154 2.05086 R41 2.63653 -0.00085 -0.00085 0.00182 0.00098 2.63751 R42 2.04779 -0.00005 -0.00009 0.00028 0.00020 2.04799 R43 2.62371 0.00062 0.00029 -0.00151 -0.00122 2.62249 R44 2.04714 0.00005 -0.00009 0.00027 0.00018 2.04732 R45 2.63819 -0.00114 -0.00071 0.00099 0.00028 2.63847 R46 2.04793 -0.00010 -0.00037 0.00043 0.00007 2.04799 R47 2.04343 0.00030 0.00037 0.00023 0.00060 2.04404 R48 2.84590 0.00023 0.00217 0.00200 0.00417 2.85007 R49 2.33303 0.00130 0.00120 0.00060 0.00180 2.33483 R50 2.63429 0.00072 0.00296 -0.00119 0.00177 2.63606 R51 2.63920 -0.00046 -0.00208 -0.00159 -0.00366 2.63554 R52 2.63027 -0.00030 -0.00096 0.00112 0.00016 2.63043 R53 2.04710 -0.00019 -0.00033 0.00056 0.00023 2.04733 R54 2.62993 -0.00002 0.00020 0.00050 0.00070 2.63062 R55 2.04713 -0.00002 -0.00000 0.00017 0.00017 2.04729 R56 2.63125 -0.00009 -0.00134 0.00126 -0.00009 2.63117 R57 2.04731 -0.00007 -0.00035 0.00016 -0.00019 2.04712 R58 2.62807 0.00026 0.00105 0.00056 0.00160 2.62968 R59 2.04693 0.00004 0.00019 0.00021 0.00040 2.04733 R60 2.04147 0.00233 0.00395 0.00408 0.00803 2.04951 A1 1.91352 0.00028 -0.00144 -0.00019 -0.00167 1.91185 A2 1.92790 0.00041 0.00079 0.00460 0.00541 1.93331 A3 1.93185 -0.00067 -0.00007 -0.01075 -0.01083 1.92102 A4 1.91537 -0.00056 0.00126 0.00039 0.00164 1.91701 A5 1.85160 -0.00005 -0.00079 -0.00051 -0.00134 1.85026 A6 1.92214 0.00056 0.00020 0.00626 0.00648 1.92862 A7 1.94532 -0.00056 -0.00327 0.00046 -0.00282 1.94250 A8 1.90652 0.00054 0.00369 -0.00108 0.00261 1.90913 A9 1.93460 -0.00034 -0.00293 -0.00091 -0.00384 1.93077 A10 1.89335 0.00004 0.00086 0.00241 0.00327 1.89662 A11 1.90032 0.00013 -0.00142 -0.00290 -0.00433 1.89600 A12 1.88221 0.00022 0.00332 0.00216 0.00549 1.88769 A13 1.93878 0.00002 0.00110 0.00055 0.00165 1.94043 A14 1.93911 -0.00013 -0.00103 -0.00099 -0.00203 1.93708 A15 1.91820 -0.00009 -0.00045 -0.00007 -0.00052 1.91768 A16 1.89350 0.00008 -0.00021 0.00072 0.00051 1.89402 A17 1.88542 0.00006 -0.00050 0.00035 -0.00016 1.88527 A18 1.88721 0.00007 0.00111 -0.00054 0.00057 1.88778 A19 1.93129 0.00001 0.00024 -0.00022 0.00002 1.93131 A20 1.92075 -0.00087 -0.00378 0.00173 -0.00204 1.91871 A21 1.93910 -0.00013 -0.00287 0.00182 -0.00105 1.93805 A22 1.88512 0.00033 0.00198 -0.00165 0.00033 1.88545 A23 1.89524 0.00026 0.00278 0.00060 0.00338 1.89862 A24 1.89097 0.00045 0.00187 -0.00243 -0.00056 1.89041 A25 2.19925 0.00379 0.00859 0.00375 0.01328 2.21253 A26 2.06280 -0.00197 -0.01163 0.00080 -0.00990 2.05290 A27 2.01784 -0.00180 -0.00868 -0.00292 -0.01064 2.00720 A28 2.05511 -0.00853 0.00132 -0.01858 -0.01725 2.03786 A29 2.17329 0.00562 0.00456 0.00822 0.01280 2.18609 A30 2.05457 0.00291 -0.00577 0.01014 0.00439 2.05896 A31 1.98315 0.00230 -0.00853 0.01357 0.00459 1.98774 A32 2.03669 -0.00485 0.00943 -0.02179 -0.01248 2.02421 A33 1.76245 0.00183 0.00455 0.00660 0.01126 1.77372 A34 1.98545 -0.00033 -0.00755 -0.01375 -0.02148 1.96397 A35 1.85676 -0.00080 -0.00512 0.01573 0.01060 1.86737 A36 1.80313 0.00265 0.00941 0.00682 0.01650 1.81963 A37 2.12459 0.00165 0.00416 0.00102 0.00518 2.12977 A38 2.09037 -0.00219 -0.00678 -0.00095 -0.00773 2.08264 A39 2.06598 0.00054 0.00243 0.00006 0.00249 2.06847 A40 2.10830 -0.00025 -0.00088 0.00049 -0.00040 2.10790 A41 2.10306 -0.00022 -0.00187 0.00099 -0.00090 2.10215 A42 2.07183 0.00048 0.00276 -0.00147 0.00127 2.07310 A43 2.09974 0.00024 0.00035 -0.00040 -0.00004 2.09969 A44 2.08623 -0.00020 -0.00064 0.00042 -0.00022 2.08601 A45 2.09722 -0.00004 0.00029 -0.00003 0.00025 2.09747 A46 2.08228 0.00008 0.00054 0.00011 0.00066 2.08294 A47 2.10202 -0.00017 -0.00175 0.00135 -0.00041 2.10162 A48 2.09888 0.00008 0.00121 -0.00146 -0.00025 2.09863 A49 2.09977 -0.00048 -0.00134 0.00079 -0.00055 2.09922 A50 2.09686 0.00024 0.00035 -0.00142 -0.00108 2.09579 A51 2.08653 0.00024 0.00099 0.00066 0.00165 2.08818 A52 2.11027 -0.00013 -0.00120 -0.00104 -0.00223 2.10804 A53 2.09445 -0.00005 0.00019 0.00246 0.00265 2.09710 A54 2.07846 0.00018 0.00101 -0.00144 -0.00042 2.07804 A55 1.99388 0.01550 0.02649 0.01158 0.03694 2.03082 A56 2.14036 -0.01345 -0.01612 -0.01856 -0.03554 2.10482 A57 2.14765 -0.00203 -0.01130 0.00369 -0.00863 2.13902 A58 2.03104 -0.00005 0.00983 -0.00487 0.00485 2.03588 A59 1.90891 -0.00159 -0.01729 0.00354 -0.01384 1.89507 A60 1.86877 0.00097 0.00456 0.00512 0.00961 1.87838 A61 1.90824 0.00076 -0.00587 -0.01069 -0.01662 1.89162 A62 1.88301 0.00034 0.01116 0.01219 0.02333 1.90635 A63 1.85556 -0.00043 -0.00311 -0.00489 -0.00789 1.84767 A64 2.06272 -0.00146 -0.01054 -0.00755 -0.01809 2.04463 A65 2.14638 0.00186 0.01154 0.00844 0.01999 2.16637 A66 2.07401 -0.00040 -0.00098 -0.00094 -0.00193 2.07208 A67 2.10727 0.00017 0.00076 0.00008 0.00083 2.10810 A68 2.08577 0.00016 0.00148 0.00014 0.00163 2.08740 A69 2.09011 -0.00033 -0.00222 -0.00022 -0.00243 2.08768 A70 2.09608 0.00002 0.00018 0.00040 0.00059 2.09667 A71 2.09144 -0.00008 -0.00096 0.00028 -0.00067 2.09077 A72 2.09562 0.00007 0.00081 -0.00068 0.00013 2.09575 A73 2.08605 -0.00016 -0.00135 -0.00090 -0.00224 2.08381 A74 2.09812 0.00001 0.00025 0.00013 0.00038 2.09850 A75 2.09901 0.00015 0.00110 0.00076 0.00186 2.10087 A76 2.09905 0.00016 0.00138 0.00056 0.00192 2.10097 A77 2.09610 -0.00002 0.00075 0.00023 0.00096 2.09706 A78 2.08800 -0.00014 -0.00210 -0.00073 -0.00285 2.08515 A79 2.10387 0.00020 0.00005 0.00077 0.00082 2.10469 A80 2.09163 0.00065 0.00471 0.00193 0.00665 2.09828 A81 2.08758 -0.00084 -0.00469 -0.00277 -0.00745 2.08013 A82 2.08638 -0.00205 -0.00661 -0.00012 -0.00684 2.07955 A83 2.13303 -0.00330 0.00140 -0.00263 -0.00135 2.13168 A84 2.06369 0.00537 0.00524 0.00304 0.00817 2.07186 A85 2.09281 0.00064 -0.00762 0.02200 0.01438 2.10719 A86 2.09907 -0.00092 0.00726 -0.02704 -0.01978 2.07929 A87 2.08783 0.00027 0.00045 0.00474 0.00520 2.09304 A88 2.09581 -0.00013 -0.00009 -0.00361 -0.00370 2.09211 A89 2.09514 0.00029 -0.00073 0.00448 0.00376 2.09889 A90 2.09224 -0.00016 0.00081 -0.00087 -0.00006 2.09218 A91 2.09787 -0.00001 -0.00002 0.00031 0.00029 2.09816 A92 2.08872 -0.00005 -0.00045 -0.00004 -0.00049 2.08823 A93 2.09658 0.00006 0.00047 -0.00025 0.00022 2.09680 A94 2.09152 -0.00002 -0.00076 0.00166 0.00089 2.09241 A95 2.09452 0.00015 0.00206 -0.00164 0.00042 2.09494 A96 2.09714 -0.00014 -0.00130 -0.00002 -0.00132 2.09582 A97 2.09597 0.00029 0.00207 -0.00190 0.00017 2.09614 A98 2.09734 -0.00006 -0.00029 0.00090 0.00061 2.09795 A99 2.08987 -0.00023 -0.00178 0.00100 -0.00078 2.08909 A100 2.09732 -0.00041 -0.00162 -0.00123 -0.00286 2.09446 A101 2.09592 0.00003 0.00155 -0.00573 -0.00421 2.09172 A102 2.08993 0.00038 0.00007 0.00701 0.00706 2.09699 D1 3.10229 -0.00012 0.02592 0.00462 0.03055 3.13284 D2 -1.08893 -0.00007 0.02733 0.00720 0.03455 -1.05438 D3 0.98264 0.00034 0.03195 0.00863 0.04059 1.02323 D4 -1.06800 -0.00036 0.02705 0.00793 0.03498 -1.03302 D5 1.02396 -0.00032 0.02846 0.01051 0.03898 1.06294 D6 3.09553 0.00009 0.03308 0.01194 0.04502 3.14055 D7 1.06557 0.00017 0.02779 0.01169 0.03947 1.10504 D8 -3.12565 0.00022 0.02920 0.01428 0.04346 -3.08219 D9 -1.05408 0.00062 0.03382 0.01571 0.04951 -1.00457 D10 -3.13807 0.00034 -0.00219 0.01239 0.01020 -3.12787 D11 -1.02847 0.00037 -0.00241 0.01300 0.01060 -1.01787 D12 1.05954 0.00031 -0.00198 0.01165 0.00968 1.06922 D13 1.02467 0.00000 -0.00305 0.00656 0.00351 1.02819 D14 3.13428 0.00003 -0.00326 0.00717 0.00391 3.13819 D15 -1.06090 -0.00002 -0.00283 0.00582 0.00299 -1.05790 D16 -1.05143 -0.00034 -0.00349 -0.00078 -0.00428 -1.05571 D17 1.05818 -0.00031 -0.00371 -0.00017 -0.00389 1.05429 D18 -3.13700 -0.00037 -0.00328 -0.00152 -0.00480 3.14139 D19 -3.10070 -0.00008 -0.01429 -0.00726 -0.02154 -3.12224 D20 -1.01861 -0.00023 -0.01408 -0.00834 -0.02241 -1.04102 D21 1.07575 -0.00033 -0.01604 -0.00908 -0.02512 1.05064 D22 -0.98891 0.00017 -0.01476 -0.00429 -0.01905 -1.00796 D23 1.09318 0.00002 -0.01455 -0.00537 -0.01992 1.07326 D24 -3.09564 -0.00008 -0.01652 -0.00611 -0.02263 -3.11827 D25 1.04322 0.00011 -0.01487 -0.00103 -0.01590 1.02731 D26 3.12531 -0.00004 -0.01466 -0.00212 -0.01678 3.10853 D27 -1.06351 -0.00014 -0.01662 -0.00285 -0.01948 -1.08299 D28 -1.08684 0.00012 0.02786 0.00640 0.03421 -1.05263 D29 2.14612 -0.00009 0.12283 -0.01587 0.10705 2.25317 D30 3.12174 0.00017 0.03009 0.01271 0.04272 -3.11873 D31 0.07151 -0.00003 0.12506 -0.00956 0.11556 0.18707 D32 1.05010 0.00057 0.02894 0.00923 0.03810 1.08819 D33 -2.00013 0.00036 0.12392 -0.01304 0.11094 -1.88919 D34 -3.09349 -0.00029 0.02403 -0.02501 -0.00100 -3.09448 D35 0.02526 -0.00012 0.03273 -0.03679 -0.00412 0.02114 D36 -0.04120 -0.00010 -0.06920 -0.00308 -0.07220 -0.11340 D37 3.07755 0.00007 -0.06049 -0.01486 -0.07533 3.00222 D38 1.43057 -0.00127 0.04673 -0.03962 0.00708 1.43765 D39 -0.93276 0.00209 0.05798 -0.00878 0.04920 -0.88356 D40 -2.87192 -0.00024 0.03990 -0.01218 0.02782 -2.84410 D41 -1.68976 -0.00147 0.03857 -0.02867 0.00983 -1.67993 D42 2.23009 0.00188 0.04981 0.00218 0.05195 2.28204 D43 0.29093 -0.00045 0.03174 -0.00122 0.03057 0.32151 D44 0.06720 0.00282 0.00631 0.06383 0.07020 0.13739 D45 3.13564 0.00280 0.00332 0.06593 0.06930 -3.07825 D46 2.45378 -0.00254 0.00335 0.02978 0.03313 2.48691 D47 -0.76096 -0.00256 0.00036 0.03188 0.03223 -0.72874 D48 -1.85619 0.00001 0.00780 0.04051 0.04827 -1.80792 D49 1.21225 -0.00002 0.00481 0.04261 0.04738 1.25962 D50 -1.81442 -0.00248 -0.06564 -0.05380 -0.11916 -1.93358 D51 1.38030 -0.00283 -0.04950 0.01347 -0.03585 1.34445 D52 2.10643 -0.00026 -0.05397 -0.03473 -0.08884 2.01759 D53 -0.98203 -0.00061 -0.03783 0.03254 -0.00554 -0.98757 D54 0.10124 -0.00073 -0.04992 -0.05107 -0.10097 0.00027 D55 -2.98723 -0.00109 -0.03378 0.01620 -0.01766 -3.00489 D56 3.07046 0.00005 0.00848 0.00380 0.01229 3.08275 D57 -0.06907 -0.00006 0.00886 -0.00702 0.00186 -0.06721 D58 0.00103 0.00019 0.01182 0.00178 0.01360 0.01463 D59 -3.13850 0.00008 0.01221 -0.00904 0.00317 -3.13533 D60 -3.07818 -0.00012 -0.00650 -0.00157 -0.00805 -3.08623 D61 0.06634 -0.00012 -0.01170 0.00590 -0.00579 0.06055 D62 -0.00729 -0.00009 -0.00929 0.00050 -0.00879 -0.01608 D63 3.13723 -0.00009 -0.01450 0.00797 -0.00653 3.13070 D64 0.00322 -0.00010 -0.00463 -0.00304 -0.00766 -0.00444 D65 -3.14140 -0.00011 -0.00370 -0.00632 -0.01002 3.13176 D66 -3.14039 0.00001 -0.00501 0.00760 0.00259 -3.13780 D67 -0.00183 -0.00000 -0.00409 0.00431 0.00023 -0.00160 D68 -0.00126 -0.00009 -0.00532 0.00197 -0.00334 -0.00461 D69 3.13764 0.00003 -0.00135 0.00096 -0.00039 3.13725 D70 -3.13980 -0.00008 -0.00625 0.00528 -0.00097 -3.14077 D71 -0.00090 0.00004 -0.00228 0.00426 0.00199 0.00109 D72 -0.00495 0.00018 0.00784 0.00028 0.00812 0.00316 D73 -3.13930 0.00006 0.00742 -0.00497 0.00246 -3.13685 D74 3.13932 0.00007 0.00387 0.00129 0.00516 -3.13870 D75 0.00497 -0.00006 0.00346 -0.00396 -0.00049 0.00448 D76 0.00936 -0.00010 -0.00050 -0.00153 -0.00202 0.00734 D77 -3.13514 -0.00010 0.00466 -0.00892 -0.00425 -3.13939 D78 -3.13943 0.00003 -0.00009 0.00368 0.00360 -3.13583 D79 -0.00074 0.00003 0.00507 -0.00371 0.00137 0.00062 D80 1.56472 -0.00075 -0.05733 -0.01469 -0.07144 1.49327 D81 -2.54601 -0.00110 -0.07232 -0.02991 -0.10160 -2.64761 D82 -0.54231 -0.00189 -0.08216 -0.03117 -0.11275 -0.65506 D83 -1.63025 -0.00078 -0.07377 -0.08304 -0.15742 -1.78767 D84 0.54220 -0.00114 -0.08875 -0.09826 -0.18758 0.35463 D85 2.54590 -0.00192 -0.09860 -0.09952 -0.19873 2.34718 D86 2.99279 -0.00081 0.04644 -0.06336 -0.01604 2.97674 D87 -0.16248 0.00039 0.04985 -0.03811 0.01255 -0.14993 D88 -0.09101 -0.00167 0.06240 0.00967 0.07126 -0.01975 D89 3.03691 -0.00048 0.06581 0.03492 0.09985 3.13676 D90 -2.90673 -0.00123 -0.14453 0.14466 0.00013 -2.90660 D91 0.24872 -0.00118 -0.14600 0.14834 0.00234 0.25106 D92 1.20365 0.00033 -0.12369 0.15261 0.02885 1.23250 D93 -1.92408 0.00038 -0.12517 0.15628 0.03106 -1.89303 D94 -0.80732 0.00026 -0.12292 0.15738 0.03453 -0.77279 D95 2.34813 0.00031 -0.12439 0.16106 0.03674 2.38487 D96 -3.13113 0.00036 -0.00007 -0.00332 -0.00343 -3.13456 D97 0.01972 0.00006 -0.00818 -0.00367 -0.01189 0.00784 D98 -0.00281 0.00033 0.00143 -0.00676 -0.00532 -0.00813 D99 -3.13514 0.00003 -0.00668 -0.00711 -0.01378 3.13426 D100 3.13034 -0.00026 0.00086 0.00472 0.00555 3.13588 D101 0.00471 -0.00086 -0.00623 0.00995 0.00370 0.00842 D102 0.00269 -0.00020 -0.00056 0.00847 0.00790 0.01059 D103 -3.12293 -0.00080 -0.00765 0.01370 0.00606 -3.11687 D104 -0.00375 -0.00010 0.00233 0.00100 0.00332 -0.00043 D105 -3.13434 -0.00025 -0.00676 0.00066 -0.00610 -3.14044 D106 3.12856 0.00020 0.01046 0.00136 0.01180 3.14036 D107 -0.00202 0.00006 0.00137 0.00102 0.00238 0.00035 D108 0.01041 -0.00027 -0.00695 0.00312 -0.00382 0.00659 D109 -3.13510 0.00001 -0.00449 0.00048 -0.00401 -3.13910 D110 3.14097 -0.00012 0.00216 0.00347 0.00562 -3.13659 D111 -0.00454 0.00015 0.00462 0.00082 0.00544 0.00090 D112 -0.01055 0.00039 0.00783 -0.00142 0.00641 -0.00414 D113 3.14087 0.00023 0.00037 -0.00807 -0.00771 3.13316 D114 3.13497 0.00012 0.00536 0.00123 0.00660 3.14156 D115 0.00320 -0.00004 -0.00210 -0.00542 -0.00752 -0.00432 D116 0.00401 -0.00016 -0.00410 -0.00445 -0.00856 -0.00456 D117 3.12967 0.00045 0.00301 -0.00963 -0.00661 3.12306 D118 3.13582 -0.00000 0.00332 0.00217 0.00548 3.14130 D119 -0.02170 0.00061 0.01044 -0.00301 0.00743 -0.01427 D120 1.75451 0.00104 -0.02270 -0.13535 -0.15802 1.59649 D121 -1.47683 0.00097 -0.02145 -0.13885 -0.16026 -1.63709 D122 -1.37395 -0.00004 -0.02596 -0.15956 -0.18556 -1.55950 D123 1.67790 -0.00011 -0.02471 -0.16306 -0.18780 1.49010 D124 3.06246 -0.00014 -0.00164 -0.00120 -0.00285 3.05962 D125 -0.07767 -0.00004 0.00186 -0.00837 -0.00652 -0.08418 D126 0.01004 -0.00001 -0.00324 0.00393 0.00070 0.01073 D127 -3.13009 0.00009 0.00027 -0.00324 -0.00297 -3.13307 D128 -3.05565 0.00008 -0.00035 -0.00116 -0.00154 -3.05719 D129 0.09171 -0.00018 -0.00100 -0.01309 -0.01407 0.07765 D130 -0.00354 0.00002 0.00049 -0.00376 -0.00327 -0.00682 D131 -3.13937 -0.00023 -0.00016 -0.01568 -0.01580 3.12801 D132 -0.01005 0.00004 0.00390 -0.00015 0.00375 -0.00630 D133 3.13732 -0.00001 0.00246 -0.00393 -0.00147 3.13585 D134 3.13008 -0.00006 0.00040 0.00702 0.00741 3.13749 D135 -0.00573 -0.00011 -0.00104 0.00323 0.00219 -0.00354 D136 0.00351 -0.00008 -0.00178 -0.00379 -0.00558 -0.00207 D137 -3.13613 -0.00004 -0.00338 0.00049 -0.00288 -3.13902 D138 3.13929 -0.00003 -0.00034 0.00002 -0.00033 3.13896 D139 -0.00035 0.00001 -0.00194 0.00430 0.00236 0.00201 D140 0.00300 0.00010 -0.00097 0.00397 0.00301 0.00601 D141 -3.13885 0.00010 -0.00123 0.00551 0.00429 -3.13456 D142 -3.14055 0.00005 0.00063 -0.00031 0.00032 -3.14023 D143 0.00079 0.00006 0.00037 0.00122 0.00160 0.00238 D144 -0.00297 -0.00007 0.00162 -0.00020 0.00141 -0.00156 D145 3.13288 0.00019 0.00227 0.01164 0.01394 -3.13637 D146 3.13888 -0.00007 0.00188 -0.00173 0.00014 3.13901 D147 -0.00846 0.00018 0.00252 0.01011 0.01266 0.00420 Item Value Threshold Converged? Maximum Force 0.015500 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.828757 0.001800 NO RMS Displacement 0.198598 0.001200 NO Predicted change in Energy=-1.088370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245809 2.410667 1.719898 2 6 0 -1.499925 3.720946 1.427679 3 1 0 -1.627204 4.025468 0.390340 4 1 0 -1.888186 4.511015 2.074104 5 1 0 -0.431878 3.609315 1.630262 6 6 0 -2.029639 2.013163 3.185286 7 1 0 -2.538731 1.074798 3.419064 8 1 0 -0.965995 1.895285 3.405979 9 1 0 -2.429531 2.786773 3.842272 10 6 0 -3.749752 2.564500 1.437272 11 1 0 -4.281238 1.637673 1.664312 12 1 0 -4.167378 3.355858 2.063773 13 1 0 -3.927213 2.824149 0.394161 14 7 0 -1.673719 1.306009 0.906810 15 6 0 -1.619043 1.239357 -0.432255 16 6 0 -1.025126 -0.059219 -1.044353 17 6 0 -2.027337 -1.214277 -1.141353 18 6 0 -3.382314 -1.042320 -0.864386 19 6 0 -4.282634 -2.093549 -1.028112 20 6 0 -3.840305 -3.332140 -1.476974 21 6 0 -2.489698 -3.510617 -1.766708 22 6 0 -1.593446 -2.460608 -1.604489 23 1 0 -0.546794 -2.620719 -1.837841 24 1 0 -2.132545 -4.470154 -2.121686 25 1 0 -4.537956 -4.151702 -1.601050 26 1 0 -5.330303 -1.939965 -0.798008 27 1 0 -3.752749 -0.089807 -0.510235 28 7 0 0.289364 -0.490388 -0.505023 29 6 0 1.434137 -0.380630 -1.414964 30 6 0 2.135336 0.969309 -1.470229 31 6 0 3.030279 1.181777 -2.526238 32 6 0 3.717010 2.382041 -2.644818 33 6 0 3.521184 3.396875 -1.706859 34 6 0 2.641377 3.190441 -0.653668 35 6 0 1.953832 1.981076 -0.534732 36 1 0 1.285880 1.834331 0.303295 37 1 0 2.485924 3.967118 0.086010 38 1 0 4.054615 4.335331 -1.799073 39 1 0 4.404993 2.529624 -3.469081 40 1 0 3.188052 0.398766 -3.260952 41 1 0 2.167059 -1.137008 -1.142723 42 1 0 1.087559 -0.647298 -2.416269 43 6 0 0.373255 -1.102484 0.704910 44 6 0 1.683670 -1.717995 1.127521 45 6 0 2.615882 -0.979519 1.856561 46 6 0 3.775628 -1.593032 2.321484 47 6 0 4.004329 -2.942522 2.067672 48 6 0 3.068716 -3.681498 1.348514 49 6 0 1.910080 -3.071294 0.877699 50 1 0 1.178476 -3.647295 0.321613 51 1 0 3.238407 -4.733634 1.153641 52 1 0 4.906785 -3.417546 2.432961 53 1 0 4.499728 -1.014770 2.882739 54 1 0 2.441715 0.070149 2.060559 55 8 0 -0.595116 -1.186146 1.467682 56 1 0 -0.805766 0.258832 -2.064034 57 8 0 -2.023661 2.109269 -1.204379 58 1 0 -1.413135 0.450399 1.390775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1652691 0.1365969 0.1067502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2937.3088881057 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.10D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.43D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999638 -0.024565 0.005177 0.009634 Ang= -3.08 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999644 -0.012544 0.016802 0.016490 Ang= -3.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45793947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2167 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-14 for 3748 3714. Error on total polarization charges = 0.02403 SCF Done: E(RB3LYP) = -1267.99722979 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000961657 -0.000700948 0.000719739 2 6 -0.000760796 0.000359533 0.000076893 3 1 0.000218106 0.000029038 -0.000138472 4 1 0.000224951 0.000108684 0.000359623 5 1 0.000055165 0.000342242 -0.000370211 6 6 -0.000162126 0.000095639 -0.000013649 7 1 0.000040533 -0.000023231 -0.000020987 8 1 0.000007081 0.000074606 -0.000128608 9 1 0.000005949 0.000003938 -0.000028458 10 6 -0.000091084 -0.000288272 0.000299388 11 1 0.000054331 -0.000139751 -0.000016319 12 1 -0.000193050 -0.000141438 0.000207011 13 1 0.000059446 -0.000232734 -0.000054298 14 7 0.001507819 0.002342522 -0.000072992 15 6 -0.001384793 0.000658568 -0.002272167 16 6 0.000524373 0.000658501 0.001630320 17 6 0.000828007 -0.000167303 0.000183495 18 6 -0.000142669 0.000070947 -0.000677437 19 6 -0.000070202 -0.000113810 0.000346477 20 6 0.000039744 -0.000248598 0.000046710 21 6 -0.000012678 -0.000054411 -0.000094473 22 6 0.000012019 0.000355233 0.000031157 23 1 0.000115790 0.000680019 -0.000442956 24 1 0.000019863 -0.000003390 0.000116456 25 1 -0.000000025 0.000098706 0.000055857 26 1 0.000050263 -0.000000914 0.000092565 27 1 0.000042548 0.000373224 0.000494407 28 7 -0.001856781 -0.000109175 -0.000597932 29 6 -0.000819010 -0.001481727 0.001964001 30 6 0.004326777 -0.001001130 -0.001143045 31 6 -0.000093920 0.000971706 -0.000227806 32 6 -0.000602506 0.000227180 0.001040944 33 6 0.000959518 -0.001230092 -0.000001694 34 6 -0.001112121 0.000094947 -0.001110795 35 6 -0.001465059 -0.000025457 0.000563201 36 1 0.000642631 0.001185720 -0.000952790 37 1 0.000164887 -0.000002210 -0.000076410 38 1 0.000087311 0.000082685 -0.000083818 39 1 -0.000010886 0.000076999 -0.000066348 40 1 0.000171710 0.000454343 -0.000008878 41 1 -0.001234997 -0.000529615 -0.000948838 42 1 -0.000473355 0.000222333 0.001009358 43 6 -0.000168992 -0.001944178 0.000888834 44 6 0.000616341 0.001739107 0.000398387 45 6 0.000502788 -0.000531540 0.000101484 46 6 0.000085427 0.000015070 -0.000025127 47 6 -0.000181504 0.000125099 0.000010707 48 6 0.000389017 0.000265664 -0.000027045 49 6 -0.000388985 -0.000770457 -0.000776660 50 1 -0.000477935 -0.000517912 0.000527836 51 1 0.000012763 0.000027318 0.000134733 52 1 0.000059539 -0.000012345 -0.000018281 53 1 -0.000046737 0.000006430 -0.000127073 54 1 -0.000099962 -0.000078731 -0.000271542 55 8 -0.000434867 -0.000915132 -0.000711906 56 1 -0.000309645 -0.000096581 -0.000956644 57 8 0.000271062 0.000078164 0.001029207 58 1 -0.000462731 -0.000463083 0.000134869 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326777 RMS 0.000714245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005530678 RMS 0.000823053 Search for a local minimum. Step number 46 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 44 46 DE= -4.44D-04 DEPred=-1.09D-03 R= 4.08D-01 Trust test= 4.08D-01 RLast= 6.33D-01 DXMaxT set to 2.55D-01 ITU= 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 ITU= 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00115 0.00176 0.00336 0.00353 Eigenvalues --- 0.00399 0.00486 0.00664 0.00899 0.01245 Eigenvalues --- 0.01360 0.01592 0.01648 0.01760 0.01959 Eigenvalues --- 0.02196 0.02235 0.02247 0.02263 0.02269 Eigenvalues --- 0.02274 0.02283 0.02285 0.02292 0.02294 Eigenvalues --- 0.02297 0.02299 0.02300 0.02301 0.02304 Eigenvalues --- 0.02305 0.02307 0.02308 0.02310 0.02315 Eigenvalues --- 0.02323 0.02361 0.02410 0.02563 0.03161 Eigenvalues --- 0.03667 0.04219 0.04619 0.04811 0.05453 Eigenvalues --- 0.05500 0.05516 0.05539 0.05649 0.05676 Eigenvalues --- 0.05695 0.05848 0.06356 0.06410 0.06490 Eigenvalues --- 0.06868 0.08179 0.10324 0.13213 0.14651 Eigenvalues --- 0.15310 0.15593 0.15748 0.15861 0.15947 Eigenvalues --- 0.15958 0.15979 0.15995 0.15996 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16006 0.16007 0.16011 0.16014 Eigenvalues --- 0.16021 0.16031 0.16046 0.16146 0.16213 Eigenvalues --- 0.16285 0.19062 0.21200 0.21662 0.21946 Eigenvalues --- 0.21993 0.22001 0.22051 0.22164 0.22332 Eigenvalues --- 0.22749 0.23127 0.23477 0.23622 0.23789 Eigenvalues --- 0.24149 0.25031 0.25758 0.26149 0.27265 Eigenvalues --- 0.28501 0.29259 0.29413 0.29729 0.30156 Eigenvalues --- 0.30890 0.31925 0.33604 0.34074 0.34355 Eigenvalues --- 0.34627 0.35020 0.35045 0.35068 0.35142 Eigenvalues --- 0.35170 0.35185 0.35222 0.35249 0.35413 Eigenvalues --- 0.35697 0.35895 0.35929 0.35957 0.35964 Eigenvalues --- 0.35972 0.35980 0.35992 0.36004 0.36010 Eigenvalues --- 0.36012 0.36027 0.36044 0.36111 0.36377 Eigenvalues --- 0.36863 0.37076 0.39291 0.40618 0.42184 Eigenvalues --- 0.43546 0.43570 0.43670 0.43747 0.43887 Eigenvalues --- 0.44245 0.46043 0.46948 0.47792 0.47957 Eigenvalues --- 0.48094 0.48214 0.48252 0.48412 0.48488 Eigenvalues --- 0.48584 0.48644 0.50970 0.58514 0.58653 Eigenvalues --- 0.63149 0.90832 0.94390 RFO step: Lambda=-8.57322397D-04 EMin= 1.21498576D-05 Quartic linear search produced a step of -0.32570. Iteration 1 RMS(Cart)= 0.12854667 RMS(Int)= 0.00286655 Iteration 2 RMS(Cart)= 0.00734988 RMS(Int)= 0.00003079 Iteration 3 RMS(Cart)= 0.00002101 RMS(Int)= 0.00002902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90217 0.00006 0.00033 -0.00011 0.00022 2.90239 R2 2.89819 0.00013 0.00010 0.00008 0.00018 2.89837 R3 2.90636 -0.00090 -0.00062 -0.00139 -0.00201 2.90435 R4 2.80843 -0.00042 0.00006 0.00050 0.00057 2.80900 R5 2.05712 0.00019 -0.00000 0.00040 0.00040 2.05751 R6 2.06389 0.00007 -0.00014 0.00040 0.00026 2.06415 R7 2.06510 -0.00048 -0.00064 -0.00047 -0.00111 2.06399 R8 2.06522 0.00002 0.00013 -0.00018 -0.00004 2.06517 R9 2.06486 -0.00013 -0.00021 0.00018 -0.00003 2.06483 R10 2.06146 -0.00001 -0.00011 0.00013 0.00002 2.06148 R11 2.06407 0.00004 -0.00001 0.00017 0.00015 2.06423 R12 2.06419 0.00000 -0.00024 0.00047 0.00023 2.06441 R13 2.05884 0.00003 0.00024 -0.00023 0.00001 2.05885 R14 2.53570 -0.00113 -0.00003 -0.00085 -0.00089 2.53482 R15 1.92176 0.00051 -0.00048 0.00173 0.00125 1.92301 R16 2.93590 0.00175 0.00165 0.00502 0.00667 2.94257 R17 2.32723 0.00059 -0.00020 0.00079 0.00060 2.32783 R18 2.89566 -0.00010 0.00235 -0.00530 -0.00295 2.89271 R19 2.80589 0.00334 0.00269 0.00296 0.00565 2.81154 R20 2.06060 -0.00068 -0.00120 0.00074 -0.00046 2.06014 R21 2.63360 0.00009 -0.00102 0.00405 0.00303 2.63664 R22 2.64298 -0.00065 -0.00003 -0.00215 -0.00218 2.64080 R23 2.63376 -0.00038 -0.00004 -0.00077 -0.00081 2.63294 R24 2.04399 0.00052 0.00063 -0.00016 0.00046 2.04445 R25 2.62613 0.00006 -0.00032 0.00085 0.00052 2.62666 R26 2.04767 -0.00005 -0.00004 0.00003 -0.00001 2.04766 R27 2.63204 -0.00016 0.00033 -0.00084 -0.00052 2.63153 R28 2.04736 -0.00006 -0.00010 0.00006 -0.00003 2.04733 R29 2.62672 -0.00014 -0.00055 0.00107 0.00051 2.62723 R30 2.04779 -0.00004 -0.00009 0.00008 -0.00001 2.04778 R31 2.04891 -0.00081 -0.00112 -0.00078 -0.00189 2.04702 R32 2.77123 0.00080 0.00224 -0.00057 0.00167 2.77291 R33 2.56727 0.00055 -0.00036 0.00134 0.00098 2.56825 R34 2.87653 -0.00172 -0.00123 -0.00066 -0.00189 2.87463 R35 2.05572 0.00107 0.00044 0.00161 0.00205 2.05777 R36 2.06477 -0.00079 -0.00068 0.00056 -0.00012 2.06465 R37 2.64644 -0.00060 -0.00056 0.00065 0.00009 2.64653 R38 2.62649 0.00059 0.00029 0.00044 0.00073 2.62723 R39 2.62277 0.00041 0.00016 -0.00021 -0.00005 2.62272 R40 2.05086 -0.00023 -0.00022 -0.00040 -0.00062 2.05024 R41 2.63751 -0.00072 -0.00070 0.00030 -0.00041 2.63710 R42 2.04799 -0.00009 -0.00010 0.00001 -0.00009 2.04790 R43 2.62249 0.00103 0.00053 0.00011 0.00064 2.62313 R44 2.04732 -0.00006 -0.00010 0.00007 -0.00003 2.04729 R45 2.63847 -0.00090 -0.00041 0.00063 0.00023 2.63870 R46 2.04799 -0.00013 -0.00019 -0.00003 -0.00022 2.04778 R47 2.04404 0.00072 -0.00003 0.00014 0.00011 2.04415 R48 2.85007 -0.00047 -0.00038 -0.00110 -0.00148 2.84859 R49 2.33483 0.00008 -0.00004 -0.00044 -0.00048 2.33435 R50 2.63606 -0.00027 0.00076 -0.00141 -0.00065 2.63541 R51 2.63554 0.00109 0.00026 0.00137 0.00163 2.63716 R52 2.63043 -0.00014 -0.00049 0.00080 0.00032 2.63075 R53 2.04733 -0.00021 -0.00022 0.00010 -0.00012 2.04720 R54 2.63062 -0.00032 -0.00014 0.00001 -0.00013 2.63050 R55 2.04729 -0.00007 -0.00005 0.00001 -0.00005 2.04724 R56 2.63117 -0.00019 -0.00058 0.00067 0.00009 2.63125 R57 2.04712 -0.00003 -0.00010 0.00018 0.00008 2.04720 R58 2.62968 -0.00039 -0.00005 -0.00053 -0.00058 2.62910 R59 2.04733 -0.00010 -0.00005 -0.00014 -0.00018 2.04715 R60 2.04951 -0.00071 -0.00083 -0.00186 -0.00269 2.04681 A1 1.91185 -0.00001 -0.00011 0.00051 0.00040 1.91225 A2 1.93331 -0.00016 -0.00140 0.00046 -0.00095 1.93236 A3 1.92102 0.00043 0.00350 0.00173 0.00522 1.92624 A4 1.91701 0.00006 0.00003 -0.00241 -0.00238 1.91463 A5 1.85026 0.00004 0.00008 -0.00011 -0.00004 1.85022 A6 1.92862 -0.00035 -0.00202 -0.00020 -0.00223 1.92639 A7 1.94250 -0.00034 -0.00056 -0.00023 -0.00079 1.94171 A8 1.90913 0.00066 0.00082 0.00142 0.00223 1.91136 A9 1.93077 -0.00020 -0.00007 -0.00031 -0.00038 1.93039 A10 1.89662 -0.00018 -0.00068 -0.00082 -0.00149 1.89512 A11 1.89600 0.00021 0.00077 0.00049 0.00126 1.89726 A12 1.88769 -0.00014 -0.00029 -0.00058 -0.00087 1.88682 A13 1.94043 -0.00009 -0.00004 -0.00070 -0.00074 1.93969 A14 1.93708 0.00010 0.00019 0.00078 0.00098 1.93806 A15 1.91768 0.00001 -0.00003 0.00006 0.00003 1.91771 A16 1.89402 -0.00003 -0.00026 0.00010 -0.00016 1.89386 A17 1.88527 0.00002 -0.00018 0.00040 0.00023 1.88549 A18 1.88778 -0.00001 0.00031 -0.00066 -0.00034 1.88744 A19 1.93131 -0.00005 0.00010 -0.00035 -0.00025 1.93106 A20 1.91871 -0.00038 -0.00104 -0.00039 -0.00143 1.91728 A21 1.93805 -0.00011 -0.00096 0.00192 0.00096 1.93902 A22 1.88545 0.00024 0.00079 -0.00000 0.00078 1.88623 A23 1.89862 0.00002 0.00016 -0.00116 -0.00101 1.89761 A24 1.89041 0.00030 0.00102 -0.00006 0.00096 1.89137 A25 2.21253 -0.00117 -0.00045 -0.00141 -0.00199 2.21054 A26 2.05290 0.00052 -0.00203 0.00545 0.00328 2.05618 A27 2.00720 0.00067 -0.00045 0.00445 0.00387 2.01106 A28 2.03786 0.00438 0.00621 -0.00008 0.00614 2.04400 A29 2.18609 -0.00223 -0.00211 -0.00223 -0.00433 2.18176 A30 2.05896 -0.00213 -0.00403 0.00232 -0.00170 2.05725 A31 1.98774 -0.00235 -0.00535 0.00091 -0.00437 1.98337 A32 2.02421 0.00205 0.00832 -0.00814 0.00016 2.02438 A33 1.77372 -0.00049 -0.00162 -0.00142 -0.00299 1.77073 A34 1.96397 0.00160 0.00359 0.00936 0.01295 1.97692 A35 1.86737 -0.00007 -0.00576 0.00169 -0.00403 1.86334 A36 1.81963 -0.00108 -0.00112 -0.00334 -0.00448 1.81515 A37 2.12977 -0.00117 0.00019 -0.01149 -0.01132 2.11845 A38 2.08264 0.00120 -0.00054 0.01236 0.01179 2.09443 A39 2.06847 -0.00004 0.00028 -0.00145 -0.00117 2.06730 A40 2.10790 -0.00006 -0.00027 0.00080 0.00053 2.10843 A41 2.10215 -0.00027 -0.00055 0.00035 -0.00020 2.10195 A42 2.07310 0.00033 0.00083 -0.00114 -0.00031 2.07280 A43 2.09969 0.00006 0.00017 -0.00017 0.00000 2.09969 A44 2.08601 -0.00009 -0.00022 -0.00027 -0.00048 2.08552 A45 2.09747 0.00003 0.00005 0.00044 0.00049 2.09796 A46 2.08294 -0.00006 0.00003 -0.00072 -0.00069 2.08225 A47 2.10162 -0.00006 -0.00066 0.00118 0.00052 2.10213 A48 2.09863 0.00012 0.00063 -0.00046 0.00017 2.09880 A49 2.09922 -0.00014 -0.00042 0.00113 0.00071 2.09993 A50 2.09579 0.00018 0.00051 -0.00029 0.00022 2.09601 A51 2.08818 -0.00004 -0.00009 -0.00084 -0.00093 2.08725 A52 2.10804 0.00024 0.00019 0.00045 0.00064 2.10868 A53 2.09710 -0.00012 -0.00078 0.00165 0.00088 2.09798 A54 2.07804 -0.00012 0.00059 -0.00211 -0.00152 2.07652 A55 2.03082 -0.00219 -0.00007 -0.01676 -0.01672 2.01410 A56 2.10482 0.00553 0.00430 0.00989 0.01432 2.11914 A57 2.13902 -0.00329 -0.00229 0.00681 0.00466 2.14369 A58 2.03588 -0.00320 0.00286 -0.00718 -0.00433 2.03156 A59 1.89507 -0.00028 -0.00329 -0.00190 -0.00517 1.88990 A60 1.87838 0.00177 -0.00107 0.00541 0.00432 1.88270 A61 1.89162 0.00244 0.00276 0.00478 0.00754 1.89916 A62 1.90635 -0.00045 -0.00256 -0.00478 -0.00735 1.89899 A63 1.84767 -0.00004 0.00117 0.00478 0.00596 1.85363 A64 2.04463 0.00320 0.00113 0.00565 0.00673 2.05136 A65 2.16637 -0.00364 -0.00130 -0.00622 -0.00757 2.15880 A66 2.07208 0.00044 0.00018 0.00028 0.00043 2.07251 A67 2.10810 -0.00017 0.00007 0.00013 0.00020 2.10831 A68 2.08740 0.00008 0.00014 -0.00128 -0.00114 2.08626 A69 2.08768 0.00010 -0.00021 0.00114 0.00093 2.08861 A70 2.09667 -0.00015 -0.00011 -0.00059 -0.00071 2.09595 A71 2.09077 0.00007 -0.00021 0.00086 0.00064 2.09141 A72 2.09575 0.00008 0.00032 -0.00028 0.00004 2.09579 A73 2.08381 0.00030 0.00012 0.00099 0.00111 2.08492 A74 2.09850 -0.00014 -0.00001 -0.00058 -0.00060 2.09790 A75 2.10087 -0.00016 -0.00011 -0.00039 -0.00051 2.10036 A76 2.10097 -0.00018 -0.00000 -0.00054 -0.00054 2.10043 A77 2.09706 0.00010 0.00003 0.00020 0.00021 2.09727 A78 2.08515 0.00008 -0.00002 0.00036 0.00032 2.08548 A79 2.10469 -0.00023 -0.00025 -0.00021 -0.00046 2.10423 A80 2.09828 -0.00018 -0.00004 -0.00090 -0.00097 2.09730 A81 2.08013 0.00041 0.00031 0.00125 0.00152 2.08166 A82 2.07955 -0.00148 -0.00076 -0.00036 -0.00110 2.07845 A83 2.13168 0.00181 0.00107 0.00060 0.00169 2.13337 A84 2.07186 -0.00033 -0.00029 -0.00024 -0.00052 2.07134 A85 2.10719 -0.00061 -0.00812 0.00844 0.00032 2.10751 A86 2.07929 0.00129 0.00972 -0.00834 0.00137 2.08067 A87 2.09304 -0.00067 -0.00149 0.00001 -0.00148 2.09155 A88 2.09211 0.00043 0.00116 -0.00049 0.00067 2.09278 A89 2.09889 -0.00027 -0.00155 0.00138 -0.00018 2.09871 A90 2.09218 -0.00016 0.00038 -0.00088 -0.00049 2.09169 A91 2.09816 0.00005 -0.00010 0.00046 0.00035 2.09851 A92 2.08823 0.00001 -0.00004 0.00008 0.00004 2.08827 A93 2.09680 -0.00006 0.00014 -0.00053 -0.00039 2.09641 A94 2.09241 -0.00008 -0.00063 0.00028 -0.00036 2.09206 A95 2.09494 0.00009 0.00079 -0.00100 -0.00021 2.09473 A96 2.09582 -0.00000 -0.00016 0.00073 0.00057 2.09639 A97 2.09614 0.00017 0.00088 -0.00109 -0.00021 2.09592 A98 2.09795 -0.00015 -0.00033 0.00018 -0.00015 2.09780 A99 2.08909 -0.00003 -0.00055 0.00091 0.00036 2.08946 A100 2.09446 0.00010 0.00020 0.00087 0.00107 2.09553 A101 2.09172 0.00047 0.00207 -0.00210 -0.00004 2.09168 A102 2.09699 -0.00057 -0.00227 0.00126 -0.00101 2.09597 D1 3.13284 0.00003 0.00175 -0.01456 -0.01281 3.12003 D2 -1.05438 0.00002 0.00109 -0.01480 -0.01371 -1.06810 D3 1.02323 0.00013 0.00120 -0.01481 -0.01361 1.00961 D4 -1.03302 0.00000 0.00081 -0.01694 -0.01613 -1.04915 D5 1.06294 -0.00001 0.00015 -0.01718 -0.01703 1.04591 D6 3.14055 0.00010 0.00027 -0.01720 -0.01693 3.12362 D7 1.10504 -0.00026 -0.00031 -0.01571 -0.01602 1.08902 D8 -3.08219 -0.00028 -0.00098 -0.01595 -0.01692 -3.09911 D9 -1.00457 -0.00016 -0.00086 -0.01596 -0.01682 -1.02140 D10 -3.12787 -0.00023 -0.00431 0.00109 -0.00322 -3.13109 D11 -1.01787 -0.00026 -0.00454 0.00128 -0.00326 -1.02113 D12 1.06922 -0.00020 -0.00404 0.00099 -0.00305 1.06617 D13 1.02819 -0.00006 -0.00252 0.00174 -0.00078 1.02741 D14 3.13819 -0.00009 -0.00275 0.00193 -0.00082 3.13737 D15 -1.05790 -0.00004 -0.00225 0.00164 -0.00061 -1.05851 D16 -1.05571 0.00030 -0.00018 0.00333 0.00315 -1.05256 D17 1.05429 0.00027 -0.00041 0.00352 0.00311 1.05740 D18 3.14139 0.00033 0.00008 0.00323 0.00332 -3.13848 D19 -3.12224 0.00007 0.00057 0.00037 0.00093 -3.12131 D20 -1.04102 0.00009 0.00094 -0.00010 0.00084 -1.04018 D21 1.05064 0.00015 0.00094 0.00079 0.00172 1.05236 D22 -1.00796 -0.00000 -0.00046 -0.00029 -0.00075 -1.00871 D23 1.07326 0.00002 -0.00008 -0.00076 -0.00084 1.07242 D24 -3.11827 0.00007 -0.00009 0.00013 0.00004 -3.11823 D25 1.02731 -0.00012 -0.00153 -0.00200 -0.00352 1.02379 D26 3.10853 -0.00010 -0.00115 -0.00247 -0.00361 3.10492 D27 -1.08299 -0.00005 -0.00116 -0.00158 -0.00273 -1.08572 D28 -1.05263 0.00015 0.00143 -0.01157 -0.01015 -1.06278 D29 2.25317 -0.00000 0.02058 -0.07757 -0.05699 2.19618 D30 -3.11873 -0.00009 -0.00033 -0.01301 -0.01335 -3.13208 D31 0.18707 -0.00024 0.01881 -0.07901 -0.06019 0.12688 D32 1.08819 0.00000 0.00066 -0.00995 -0.00930 1.07889 D33 -1.88919 -0.00015 0.01980 -0.07595 -0.05615 -1.94533 D34 -3.09448 -0.00025 0.01117 -0.01959 -0.00843 -3.10292 D35 0.02114 0.00022 0.01612 -0.01902 -0.00293 0.01821 D36 -0.11340 -0.00011 -0.00772 0.04502 0.03733 -0.07607 D37 3.00222 0.00037 -0.00277 0.04559 0.04284 3.04506 D38 1.43765 0.00118 0.01879 -0.05011 -0.03131 1.40634 D39 -0.88356 -0.00092 0.01015 -0.05684 -0.04669 -0.93025 D40 -2.84410 -0.00020 0.00895 -0.04856 -0.03961 -2.88371 D41 -1.67993 0.00075 0.01421 -0.05057 -0.03636 -1.71629 D42 2.28204 -0.00135 0.00556 -0.05730 -0.05174 2.23030 D43 0.32151 -0.00063 0.00437 -0.04902 -0.04466 0.27684 D44 0.13739 -0.00141 -0.02001 0.07567 0.05561 0.19301 D45 -3.07825 -0.00152 -0.02107 0.06628 0.04516 -3.03309 D46 2.48691 0.00091 -0.00928 0.07408 0.06483 2.55174 D47 -0.72874 0.00080 -0.01034 0.06469 0.05437 -0.67436 D48 -1.80792 0.00041 -0.01220 0.07592 0.06375 -1.74417 D49 1.25962 0.00029 -0.01326 0.06653 0.05330 1.31292 D50 -1.93358 0.00118 0.00918 0.01422 0.02329 -1.91029 D51 1.34445 0.00113 -0.01067 0.01426 0.00363 1.34808 D52 2.01759 0.00092 0.00458 0.01128 0.01581 2.03340 D53 -0.98757 0.00088 -0.01527 0.01132 -0.00384 -0.99141 D54 0.00027 0.00085 0.01036 0.00672 0.01701 0.01728 D55 -3.00489 0.00081 -0.00949 0.00677 -0.00265 -3.00754 D56 3.08275 -0.00006 -0.00018 -0.01174 -0.01185 3.07090 D57 -0.06721 0.00006 0.00339 -0.01026 -0.00681 -0.07402 D58 0.01463 -0.00000 0.00091 -0.00299 -0.00209 0.01253 D59 -3.13533 0.00012 0.00448 -0.00151 0.00295 -3.13239 D60 -3.08623 0.00014 -0.00031 0.01257 0.01233 -3.07391 D61 0.06055 0.00005 -0.00339 0.01463 0.01129 0.07184 D62 -0.01608 -0.00002 -0.00133 0.00305 0.00172 -0.01436 D63 3.13070 -0.00011 -0.00442 0.00512 0.00068 3.13138 D64 -0.00444 0.00002 0.00041 0.00039 0.00081 -0.00363 D65 3.13176 0.00007 0.00159 0.00145 0.00305 3.13481 D66 -3.13780 -0.00009 -0.00311 -0.00107 -0.00415 3.14124 D67 -0.00160 -0.00004 -0.00192 -0.00001 -0.00191 -0.00351 D68 -0.00461 -0.00002 -0.00131 0.00220 0.00089 -0.00372 D69 3.13725 0.00003 -0.00048 0.00137 0.00088 3.13813 D70 -3.14077 -0.00007 -0.00251 0.00113 -0.00136 3.14105 D71 0.00109 -0.00002 -0.00168 0.00030 -0.00137 -0.00028 D72 0.00316 -0.00000 0.00089 -0.00214 -0.00125 0.00191 D73 -3.13685 0.00006 0.00255 -0.00336 -0.00081 -3.13765 D74 -3.13870 -0.00005 0.00007 -0.00131 -0.00125 -3.13995 D75 0.00448 0.00002 0.00172 -0.00253 -0.00080 0.00368 D76 0.00734 0.00002 0.00043 -0.00049 -0.00004 0.00729 D77 -3.13939 0.00011 0.00349 -0.00252 0.00099 -3.13840 D78 -3.13583 -0.00004 -0.00121 0.00072 -0.00049 -3.13632 D79 0.00062 0.00005 0.00184 -0.00131 0.00054 0.00117 D80 1.49327 -0.00173 -0.00261 -0.13062 -0.13324 1.36003 D81 -2.64761 -0.00102 0.00045 -0.13098 -0.13051 -2.77813 D82 -0.65506 -0.00030 -0.00036 -0.12358 -0.12395 -0.77901 D83 -1.78767 -0.00094 0.01798 -0.13045 -0.11249 -1.90016 D84 0.35463 -0.00022 0.02103 -0.13081 -0.10976 0.24487 D85 2.34718 0.00050 0.02022 -0.12342 -0.10319 2.24398 D86 2.97674 0.00079 0.02619 0.01174 0.03802 3.01476 D87 -0.14993 0.00084 0.01841 0.01184 0.03036 -0.11958 D88 -0.01975 0.00060 0.00496 0.01363 0.01849 -0.00126 D89 3.13676 0.00065 -0.00282 0.01374 0.01083 -3.13559 D90 -2.90660 -0.00025 -0.06528 0.18418 0.11888 -2.78772 D91 0.25106 -0.00015 -0.06666 0.20466 0.13797 0.38903 D92 1.23250 0.00044 -0.06523 0.18798 0.12277 1.35527 D93 -1.89303 0.00054 -0.06661 0.20846 0.14186 -1.75117 D94 -0.77279 -0.00059 -0.06673 0.18228 0.11557 -0.65722 D95 2.38487 -0.00049 -0.06811 0.20276 0.13466 2.51953 D96 -3.13456 0.00055 0.00109 0.02949 0.03066 -3.10390 D97 0.00784 0.00043 0.00018 0.03203 0.03228 0.04012 D98 -0.00813 0.00041 0.00238 0.01009 0.01246 0.00433 D99 3.13426 0.00029 0.00147 0.01264 0.01409 -3.13484 D100 3.13588 -0.00044 -0.00142 -0.02788 -0.02923 3.10666 D101 0.00842 -0.00089 -0.00402 -0.03935 -0.04331 -0.03489 D102 0.01059 -0.00036 -0.00283 -0.00714 -0.00997 0.00062 D103 -3.11687 -0.00082 -0.00543 -0.01862 -0.02406 -3.14093 D104 -0.00043 -0.00020 -0.00003 -0.00677 -0.00678 -0.00721 D105 -3.14044 -0.00008 -0.00106 0.00183 0.00077 -3.13966 D106 3.14036 -0.00008 0.00087 -0.00931 -0.00841 3.13195 D107 0.00035 0.00004 -0.00016 -0.00071 -0.00085 -0.00050 D108 0.00659 -0.00008 -0.00189 0.00036 -0.00154 0.00505 D109 -3.13910 0.00017 -0.00072 0.00773 0.00701 -3.13210 D110 -3.13659 -0.00020 -0.00086 -0.00826 -0.00911 3.13748 D111 0.00090 0.00005 0.00031 -0.00089 -0.00057 0.00033 D112 -0.00414 0.00014 0.00145 0.00256 0.00400 -0.00014 D113 3.13316 0.00034 0.00268 0.00899 0.01167 -3.13835 D114 3.14156 -0.00011 0.00027 -0.00483 -0.00456 3.13700 D115 -0.00432 0.00010 0.00150 0.00160 0.00311 -0.00121 D116 -0.00456 0.00009 0.00094 0.00091 0.00186 -0.00270 D117 3.12306 0.00054 0.00351 0.01225 0.01579 3.13885 D118 3.14130 -0.00012 -0.00028 -0.00548 -0.00577 3.13553 D119 -0.01427 0.00033 0.00229 0.00586 0.00817 -0.00611 D120 1.59649 -0.00006 0.04122 -0.09088 -0.04966 1.54683 D121 -1.63709 -0.00004 0.04252 -0.08953 -0.04701 -1.68410 D122 -1.55950 -0.00009 0.04872 -0.09098 -0.04226 -1.60176 D123 1.49010 -0.00007 0.05001 -0.08963 -0.03961 1.45049 D124 3.05962 0.00004 0.00018 -0.00179 -0.00159 3.05803 D125 -0.08418 0.00020 0.00296 0.00146 0.00444 -0.07975 D126 0.01073 -0.00008 -0.00169 -0.00272 -0.00441 0.00633 D127 -3.13307 0.00008 0.00109 0.00053 0.00162 -3.13145 D128 -3.05719 -0.00007 0.00034 -0.00333 -0.00297 -3.06015 D129 0.07765 0.00006 0.00413 0.00325 0.00739 0.08504 D130 -0.00682 -0.00005 0.00129 -0.00153 -0.00024 -0.00706 D131 3.12801 0.00008 0.00508 0.00505 0.01011 3.13812 D132 -0.00630 0.00011 0.00054 0.00401 0.00455 -0.00175 D133 3.13585 0.00012 0.00159 0.00340 0.00499 3.14085 D134 3.13749 -0.00004 -0.00223 0.00077 -0.00145 3.13604 D135 -0.00354 -0.00004 -0.00118 0.00017 -0.00101 -0.00455 D136 -0.00207 -0.00003 0.00101 -0.00105 -0.00004 -0.00211 D137 -3.13902 -0.00007 -0.00059 -0.00107 -0.00165 -3.14067 D138 3.13896 -0.00004 -0.00005 -0.00045 -0.00049 3.13847 D139 0.00201 -0.00008 -0.00164 -0.00046 -0.00210 -0.00009 D140 0.00601 -0.00010 -0.00142 -0.00321 -0.00463 0.00138 D141 -3.13456 -0.00006 -0.00195 -0.00196 -0.00391 -3.13848 D142 -3.14023 -0.00006 0.00018 -0.00320 -0.00302 3.13994 D143 0.00238 -0.00002 -0.00035 -0.00195 -0.00230 0.00008 D144 -0.00156 0.00014 0.00027 0.00449 0.00477 0.00321 D145 -3.13637 0.00000 -0.00352 -0.00209 -0.00561 3.14120 D146 3.13901 0.00010 0.00080 0.00325 0.00406 -3.14011 D147 0.00420 -0.00004 -0.00299 -0.00334 -0.00633 -0.00212 Item Value Threshold Converged? Maximum Force 0.005531 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.532790 0.001800 NO RMS Displacement 0.128819 0.001200 NO Predicted change in Energy=-7.484963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323053 2.183334 1.881160 2 6 0 -1.576954 3.514503 1.707218 3 1 0 -1.651086 3.877614 0.683442 4 1 0 -2.007946 4.264216 2.374522 5 1 0 -0.521231 3.399595 1.962528 6 6 0 -2.168036 1.692674 3.326019 7 1 0 -2.681430 0.739622 3.475764 8 1 0 -1.114538 1.563734 3.585673 9 1 0 -2.600640 2.420908 4.013451 10 6 0 -3.814153 2.348149 1.547136 11 1 0 -4.347451 1.405753 1.690986 12 1 0 -4.261776 3.094998 2.206890 13 1 0 -3.951510 2.673986 0.516620 14 7 0 -1.713710 1.132937 1.023882 15 6 0 -1.616113 1.148122 -0.313844 16 6 0 -0.979283 -0.099960 -0.993130 17 6 0 -1.948955 -1.273613 -1.152779 18 6 0 -3.317778 -1.120523 -0.930048 19 6 0 -4.200236 -2.174022 -1.159554 20 6 0 -3.727445 -3.397292 -1.620083 21 6 0 -2.363926 -3.556823 -1.853629 22 6 0 -1.485044 -2.503886 -1.626150 23 1 0 -0.429110 -2.650958 -1.817911 24 1 0 -1.981938 -4.503868 -2.216208 25 1 0 -4.411206 -4.218991 -1.796251 26 1 0 -5.258444 -2.033659 -0.973460 27 1 0 -3.712810 -0.179151 -0.571958 28 7 0 0.358230 -0.507571 -0.484734 29 6 0 1.478449 -0.275031 -1.403528 30 6 0 1.987603 1.155105 -1.500984 31 6 0 2.725662 1.503414 -2.639100 32 6 0 3.260425 2.776683 -2.777049 33 6 0 3.059225 3.731840 -1.779756 34 6 0 2.326712 3.395046 -0.649792 35 6 0 1.794680 2.111561 -0.510620 36 1 0 1.228815 1.867127 0.378291 37 1 0 2.160913 4.128690 0.130303 38 1 0 3.468377 4.728956 -1.889620 39 1 0 3.827470 3.029872 -3.665173 40 1 0 2.878678 0.768876 -3.422766 41 1 0 2.302904 -0.921920 -1.107618 42 1 0 1.171292 -0.608024 -2.397748 43 6 0 0.495755 -1.176821 0.690098 44 6 0 1.852291 -1.709114 1.075784 45 6 0 2.750829 -0.919276 1.792504 46 6 0 3.958048 -1.460371 2.225945 47 6 0 4.270955 -2.788036 1.948355 48 6 0 3.371954 -3.578112 1.236770 49 6 0 2.163990 -3.041644 0.802460 50 1 0 1.464795 -3.656088 0.248611 51 1 0 3.608766 -4.612812 1.020288 52 1 0 5.211011 -3.205757 2.288076 53 1 0 4.653272 -0.842831 2.781793 54 1 0 2.511498 0.113268 2.016521 55 8 0 -0.456311 -1.371807 1.452647 56 1 0 -0.776397 0.278760 -1.995078 57 8 0 -2.009265 2.061618 -1.040735 58 1 0 -1.420930 0.266594 1.470278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1618014 0.1368018 0.1076152 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2934.8092534532 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.15D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.86D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999261 -0.019950 -0.012394 -0.030417 Ang= -4.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46405467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3085 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-14 for 3119 3097. Error on total polarization charges = 0.02402 SCF Done: E(RB3LYP) = -1267.99794059 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052401 -0.000341494 0.000011636 2 6 -0.000262807 0.000012408 -0.000035352 3 1 0.000138218 -0.000027218 -0.000107564 4 1 0.000129356 -0.000027206 0.000065731 5 1 0.000089249 -0.000017888 -0.000070071 6 6 -0.000203428 -0.000001870 -0.000009618 7 1 0.000034975 -0.000023736 -0.000015896 8 1 0.000019968 0.000036758 -0.000070916 9 1 0.000025864 -0.000038023 -0.000000040 10 6 0.000202042 0.000124379 -0.000073150 11 1 -0.000002427 -0.000065410 0.000019630 12 1 -0.000083833 -0.000209459 0.000076214 13 1 -0.000073368 -0.000162370 0.000010507 14 7 0.000196263 -0.000548261 -0.000699934 15 6 -0.000028744 -0.000335539 -0.000236763 16 6 -0.001085094 0.000244600 0.001437960 17 6 0.000158968 0.000958336 -0.000512026 18 6 -0.000082744 -0.000399972 -0.000581091 19 6 -0.000015440 -0.000122255 0.000298176 20 6 -0.000068120 -0.000270281 0.000094374 21 6 0.000038865 0.000014122 -0.000142667 22 6 -0.000052162 0.000092320 0.000021061 23 1 0.000133714 0.000237260 0.000150259 24 1 -0.000004817 -0.000001362 0.000081200 25 1 -0.000015288 0.000123067 0.000049569 26 1 0.000011524 -0.000032278 0.000026583 27 1 0.000023371 0.000147550 0.000334422 28 7 0.000247010 0.001558459 0.000212286 29 6 -0.000515411 -0.001668758 0.001477575 30 6 0.003078198 -0.001465438 -0.000932861 31 6 -0.000664881 0.000745635 -0.000925281 32 6 -0.000339044 0.000888203 0.001139819 33 6 0.001152153 -0.001204924 0.000085700 34 6 -0.000926554 0.000263280 -0.001861718 35 6 -0.000993042 0.000184790 0.001507136 36 1 -0.000148822 0.000663961 -0.000696903 37 1 0.000030193 -0.000072866 0.000009141 38 1 -0.000064325 -0.000036255 -0.000010742 39 1 -0.000054785 0.000009019 -0.000061346 40 1 0.000051662 0.000080023 0.000051601 41 1 -0.000580018 0.000187597 -0.000438141 42 1 -0.000292765 -0.000260025 0.000135782 43 6 0.000267660 0.000002221 0.000768175 44 6 0.000752403 0.000384840 -0.000033859 45 6 -0.000191827 -0.000395835 0.000029298 46 6 0.000061305 0.000046799 -0.000029515 47 6 -0.000119708 0.000131005 0.000135687 48 6 0.000120401 0.000378165 0.000059831 49 6 -0.000190290 -0.000389403 0.000287376 50 1 -0.000266695 -0.000331348 -0.000431085 51 1 0.000026232 0.000001763 0.000052227 52 1 0.000086868 -0.000008300 -0.000049232 53 1 0.000002723 0.000024697 -0.000064249 54 1 -0.000003492 -0.000117053 -0.000035280 55 8 0.000644271 0.000960782 -0.000214307 56 1 -0.000203967 -0.000021199 -0.000663897 57 8 -0.000196142 -0.000128679 -0.000107086 58 1 0.000058984 0.000222666 0.000481632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078198 RMS 0.000526006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002872930 RMS 0.000506511 Search for a local minimum. Step number 47 out of a maximum of 319 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 46 47 DE= -7.11D-04 DEPred=-7.48D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 4.2862D-01 1.5071D+00 Trust test= 9.50D-01 RLast= 5.02D-01 DXMaxT set to 4.29D-01 ITU= 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 0 0 0 Eigenvalues --- 0.00001 0.00141 0.00180 0.00328 0.00351 Eigenvalues --- 0.00400 0.00479 0.00652 0.00899 0.01234 Eigenvalues --- 0.01374 0.01597 0.01646 0.01768 0.01961 Eigenvalues --- 0.02125 0.02196 0.02246 0.02261 0.02269 Eigenvalues --- 0.02274 0.02282 0.02285 0.02291 0.02294 Eigenvalues --- 0.02295 0.02299 0.02300 0.02301 0.02302 Eigenvalues --- 0.02305 0.02307 0.02308 0.02310 0.02314 Eigenvalues --- 0.02323 0.02334 0.02366 0.02451 0.03160 Eigenvalues --- 0.03663 0.04165 0.04632 0.04815 0.05414 Eigenvalues --- 0.05503 0.05513 0.05533 0.05651 0.05673 Eigenvalues --- 0.05691 0.05843 0.06250 0.06426 0.06446 Eigenvalues --- 0.06857 0.08313 0.10066 0.12635 0.14622 Eigenvalues --- 0.15296 0.15581 0.15713 0.15841 0.15909 Eigenvalues --- 0.15950 0.15975 0.15994 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16006 0.16008 0.16011 0.16016 Eigenvalues --- 0.16021 0.16032 0.16037 0.16113 0.16152 Eigenvalues --- 0.16232 0.19136 0.19785 0.21661 0.21946 Eigenvalues --- 0.21995 0.22001 0.22045 0.22155 0.22368 Eigenvalues --- 0.22508 0.23063 0.23345 0.23593 0.23737 Eigenvalues --- 0.24236 0.24709 0.25166 0.25769 0.27193 Eigenvalues --- 0.28412 0.29268 0.29417 0.29728 0.30141 Eigenvalues --- 0.31113 0.31738 0.33679 0.33894 0.34340 Eigenvalues --- 0.34574 0.35018 0.35046 0.35068 0.35143 Eigenvalues --- 0.35174 0.35188 0.35221 0.35252 0.35412 Eigenvalues --- 0.35699 0.35787 0.35926 0.35948 0.35960 Eigenvalues --- 0.35972 0.35980 0.35992 0.36005 0.36010 Eigenvalues --- 0.36012 0.36027 0.36041 0.36080 0.36371 Eigenvalues --- 0.36900 0.37036 0.39594 0.40582 0.42478 Eigenvalues --- 0.43520 0.43567 0.43604 0.43782 0.43923 Eigenvalues --- 0.44302 0.46007 0.46705 0.47773 0.47940 Eigenvalues --- 0.48064 0.48176 0.48255 0.48370 0.48486 Eigenvalues --- 0.48585 0.48648 0.51230 0.58058 0.59004 Eigenvalues --- 0.74543 0.91038 0.94451 Eigenvalue 1 is 1.22D-05 Eigenvector: D95 D93 D91 D94 D92 1 -0.31767 -0.31432 -0.30342 -0.29518 -0.29183 D90 D85 D84 D83 D122 1 -0.28094 0.22389 0.22177 0.21485 0.20166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 RFO step: Lambda=-6.67412137D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93808 0.06192 Iteration 1 RMS(Cart)= 0.12278444 RMS(Int)= 0.00257418 Iteration 2 RMS(Cart)= 0.00679112 RMS(Int)= 0.00003504 Iteration 3 RMS(Cart)= 0.00001851 RMS(Int)= 0.00003384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90239 -0.00015 -0.00001 -0.00242 -0.00243 2.89996 R2 2.89837 0.00014 -0.00001 0.00130 0.00129 2.89966 R3 2.90435 -0.00023 0.00012 0.00040 0.00053 2.90488 R4 2.80900 -0.00069 -0.00004 -0.00348 -0.00352 2.80548 R5 2.05751 0.00010 -0.00002 0.00066 0.00063 2.05815 R6 2.06415 -0.00007 -0.00002 -0.00035 -0.00036 2.06378 R7 2.06399 -0.00006 0.00007 -0.00030 -0.00023 2.06376 R8 2.06517 0.00002 0.00000 -0.00001 -0.00001 2.06516 R9 2.06483 -0.00007 0.00000 -0.00031 -0.00031 2.06451 R10 2.06148 -0.00004 -0.00000 -0.00013 -0.00014 2.06134 R11 2.06423 -0.00001 -0.00001 -0.00023 -0.00024 2.06399 R12 2.06441 -0.00013 -0.00001 -0.00026 -0.00027 2.06414 R13 2.05885 -0.00008 -0.00000 0.00013 0.00013 2.05898 R14 2.53482 -0.00046 0.00005 -0.00211 -0.00206 2.53276 R15 1.92301 -0.00042 -0.00008 -0.00037 -0.00045 1.92256 R16 2.94257 -0.00164 -0.00041 -0.00120 -0.00161 2.94096 R17 2.32783 -0.00026 -0.00004 -0.00026 -0.00029 2.32753 R18 2.89271 0.00016 0.00018 0.00105 0.00123 2.89394 R19 2.81154 -0.00101 -0.00035 0.00249 0.00214 2.81368 R20 2.06014 -0.00048 0.00003 -0.00146 -0.00143 2.05871 R21 2.63664 -0.00040 -0.00019 0.00100 0.00081 2.63745 R22 2.64080 -0.00033 0.00014 -0.00255 -0.00242 2.63838 R23 2.63294 -0.00027 0.00005 -0.00165 -0.00160 2.63135 R24 2.04445 0.00027 -0.00003 0.00044 0.00041 2.04486 R25 2.62666 0.00005 -0.00003 0.00114 0.00111 2.62777 R26 2.04766 -0.00004 0.00000 -0.00007 -0.00007 2.04759 R27 2.63153 -0.00019 0.00003 -0.00127 -0.00124 2.63029 R28 2.04733 -0.00006 0.00000 -0.00013 -0.00013 2.04720 R29 2.62723 -0.00012 -0.00003 0.00073 0.00070 2.62794 R30 2.04778 -0.00003 0.00000 -0.00010 -0.00010 2.04768 R31 2.04702 -0.00013 0.00012 -0.00104 -0.00093 2.04609 R32 2.77291 0.00057 -0.00010 0.00102 0.00092 2.77382 R33 2.56825 -0.00138 -0.00006 -0.00379 -0.00385 2.56440 R34 2.87463 -0.00149 0.00012 -0.00593 -0.00581 2.86882 R35 2.05777 0.00012 -0.00013 0.00168 0.00156 2.05933 R36 2.06465 -0.00026 0.00001 0.00079 0.00080 2.06545 R37 2.64653 -0.00101 -0.00001 -0.00366 -0.00367 2.64286 R38 2.62723 0.00088 -0.00005 0.00373 0.00369 2.63092 R39 2.62272 0.00072 0.00000 0.00234 0.00234 2.62506 R40 2.05024 -0.00004 0.00004 -0.00042 -0.00038 2.04986 R41 2.63710 -0.00083 0.00003 -0.00236 -0.00233 2.63476 R42 2.04790 -0.00008 0.00001 -0.00025 -0.00025 2.04765 R43 2.62313 0.00103 -0.00004 0.00316 0.00312 2.62625 R44 2.04729 -0.00003 0.00000 -0.00007 -0.00007 2.04722 R45 2.63870 -0.00145 -0.00001 -0.00358 -0.00360 2.63510 R46 2.04778 -0.00007 0.00001 -0.00030 -0.00029 2.04749 R47 2.04415 0.00079 -0.00001 0.00200 0.00199 2.04614 R48 2.84859 0.00007 0.00009 0.00112 0.00121 2.84980 R49 2.33435 0.00045 0.00003 0.00107 0.00110 2.33545 R50 2.63541 0.00020 0.00004 -0.00091 -0.00087 2.63454 R51 2.63716 0.00049 -0.00010 0.00258 0.00248 2.63964 R52 2.63075 -0.00027 -0.00002 0.00074 0.00072 2.63147 R53 2.04720 -0.00012 0.00001 -0.00007 -0.00006 2.04714 R54 2.63050 -0.00036 0.00001 -0.00169 -0.00168 2.62881 R55 2.04724 -0.00005 0.00000 -0.00012 -0.00011 2.04713 R56 2.63125 -0.00011 -0.00001 0.00054 0.00053 2.63178 R57 2.04720 -0.00005 -0.00001 -0.00016 -0.00017 2.04703 R58 2.62910 -0.00026 0.00004 -0.00126 -0.00123 2.62787 R59 2.04715 -0.00003 0.00001 -0.00000 0.00001 2.04716 R60 2.04681 0.00019 0.00017 -0.00064 -0.00048 2.04634 A1 1.91225 0.00012 -0.00002 0.00020 0.00017 1.91242 A2 1.93236 0.00003 0.00006 -0.00109 -0.00103 1.93133 A3 1.92624 -0.00014 -0.00032 0.00460 0.00427 1.93051 A4 1.91463 -0.00003 0.00015 0.00091 0.00106 1.91569 A5 1.85022 0.00008 0.00000 0.00092 0.00091 1.85114 A6 1.92639 -0.00006 0.00014 -0.00541 -0.00527 1.92111 A7 1.94171 -0.00026 0.00005 0.00080 0.00085 1.94256 A8 1.91136 0.00021 -0.00014 -0.00080 -0.00094 1.91042 A9 1.93039 -0.00004 0.00002 -0.00013 -0.00010 1.93028 A10 1.89512 -0.00000 0.00009 0.00049 0.00058 1.89571 A11 1.89726 0.00008 -0.00008 0.00081 0.00073 1.89799 A12 1.88682 0.00001 0.00005 -0.00121 -0.00116 1.88567 A13 1.93969 -0.00006 0.00005 -0.00017 -0.00013 1.93957 A14 1.93806 0.00004 -0.00006 -0.00034 -0.00040 1.93765 A15 1.91771 -0.00000 -0.00000 0.00050 0.00050 1.91821 A16 1.89386 -0.00001 0.00001 -0.00061 -0.00060 1.89326 A17 1.88549 0.00003 -0.00001 0.00034 0.00033 1.88582 A18 1.88744 -0.00000 0.00002 0.00030 0.00032 1.88776 A19 1.93106 -0.00002 0.00002 -0.00077 -0.00076 1.93030 A20 1.91728 -0.00023 0.00009 0.00087 0.00095 1.91823 A21 1.93902 -0.00014 -0.00006 -0.00354 -0.00361 1.93541 A22 1.88623 0.00013 -0.00005 0.00218 0.00214 1.88837 A23 1.89761 0.00007 0.00006 -0.00008 -0.00002 1.89759 A24 1.89137 0.00020 -0.00006 0.00154 0.00148 1.89286 A25 2.21054 0.00005 0.00012 -0.00428 -0.00416 2.20637 A26 2.05618 -0.00014 -0.00020 0.00018 -0.00003 2.05615 A27 2.01106 0.00010 -0.00024 0.00561 0.00537 2.01643 A28 2.04400 -0.00178 -0.00038 0.00412 0.00374 2.04773 A29 2.18176 0.00087 0.00027 -0.00248 -0.00222 2.17955 A30 2.05725 0.00091 0.00011 -0.00167 -0.00157 2.05569 A31 1.98337 -0.00012 0.00027 -0.00449 -0.00423 1.97914 A32 2.02438 -0.00123 -0.00001 0.00753 0.00752 2.03189 A33 1.77073 0.00073 0.00019 0.00079 0.00096 1.77169 A34 1.97692 0.00076 -0.00080 0.00132 0.00052 1.97744 A35 1.86334 -0.00048 0.00025 -0.00512 -0.00487 1.85847 A36 1.81515 0.00046 0.00028 -0.00117 -0.00090 1.81424 A37 2.11845 0.00061 0.00070 0.00410 0.00479 2.12324 A38 2.09443 -0.00072 -0.00073 -0.00395 -0.00470 2.08973 A39 2.06730 0.00011 0.00007 0.00049 0.00055 2.06785 A40 2.10843 -0.00013 -0.00003 -0.00094 -0.00097 2.10746 A41 2.10195 -0.00017 0.00001 -0.00338 -0.00337 2.09858 A42 2.07280 0.00030 0.00002 0.00434 0.00435 2.07715 A43 2.09969 0.00009 -0.00000 0.00042 0.00042 2.10012 A44 2.08552 -0.00005 0.00003 0.00094 0.00097 2.08650 A45 2.09796 -0.00004 -0.00003 -0.00136 -0.00140 2.09657 A46 2.08225 -0.00001 0.00004 0.00028 0.00032 2.08257 A47 2.10213 -0.00012 -0.00003 -0.00260 -0.00264 2.09950 A48 2.09880 0.00013 -0.00001 0.00233 0.00232 2.10112 A49 2.09993 -0.00022 -0.00004 -0.00106 -0.00110 2.09883 A50 2.09601 0.00018 -0.00001 0.00209 0.00207 2.09808 A51 2.08725 0.00003 0.00006 -0.00103 -0.00098 2.08627 A52 2.10868 0.00015 -0.00004 0.00083 0.00079 2.10947 A53 2.09798 -0.00030 -0.00005 -0.00086 -0.00092 2.09705 A54 2.07652 0.00015 0.00009 0.00004 0.00013 2.07665 A55 2.01410 0.00277 0.00104 -0.00796 -0.00717 2.00693 A56 2.11914 -0.00258 -0.00089 0.00072 -0.00043 2.11871 A57 2.14369 -0.00015 -0.00029 0.00292 0.00236 2.14604 A58 2.03156 -0.00287 0.00027 -0.01480 -0.01454 2.01702 A59 1.88990 0.00024 0.00032 -0.01133 -0.01096 1.87894 A60 1.88270 0.00103 -0.00027 0.00742 0.00715 1.88985 A61 1.89916 0.00134 -0.00047 0.01723 0.01669 1.91585 A62 1.89899 0.00070 0.00046 -0.00165 -0.00122 1.89777 A63 1.85363 -0.00025 -0.00037 0.00465 0.00426 1.85789 A64 2.05136 0.00251 -0.00042 0.01863 0.01818 2.06954 A65 2.15880 -0.00283 0.00047 -0.02073 -0.02027 2.13852 A66 2.07251 0.00032 -0.00003 0.00166 0.00161 2.07412 A67 2.10831 -0.00026 -0.00001 -0.00162 -0.00164 2.10667 A68 2.08626 0.00019 0.00007 0.00139 0.00146 2.08773 A69 2.08861 0.00006 -0.00006 0.00023 0.00017 2.08879 A70 2.09595 -0.00005 0.00004 0.00019 0.00023 2.09618 A71 2.09141 -0.00000 -0.00004 -0.00015 -0.00019 2.09122 A72 2.09579 0.00005 -0.00000 -0.00009 -0.00009 2.09570 A73 2.08492 0.00017 -0.00007 0.00143 0.00136 2.08627 A74 2.09790 -0.00006 0.00004 -0.00048 -0.00044 2.09747 A75 2.10036 -0.00011 0.00003 -0.00097 -0.00094 2.09942 A76 2.10043 -0.00015 0.00003 -0.00174 -0.00171 2.09873 A77 2.09727 0.00005 -0.00001 0.00002 0.00000 2.09727 A78 2.08548 0.00010 -0.00002 0.00171 0.00169 2.08716 A79 2.10423 -0.00004 0.00003 0.00005 0.00007 2.10430 A80 2.09730 -0.00011 0.00006 -0.00293 -0.00288 2.09442 A81 2.08166 0.00015 -0.00009 0.00288 0.00277 2.08443 A82 2.07845 0.00026 0.00007 0.00042 0.00048 2.07893 A83 2.13337 -0.00140 -0.00010 -0.00284 -0.00295 2.13042 A84 2.07134 0.00114 0.00003 0.00246 0.00249 2.07383 A85 2.10751 -0.00052 -0.00002 0.00221 0.00219 2.10971 A86 2.08067 0.00099 -0.00009 -0.00032 -0.00040 2.08027 A87 2.09155 -0.00047 0.00009 -0.00170 -0.00161 2.08994 A88 2.09278 0.00038 -0.00004 0.00195 0.00191 2.09468 A89 2.09871 -0.00015 0.00001 0.00096 0.00098 2.09969 A90 2.09169 -0.00023 0.00003 -0.00291 -0.00288 2.08881 A91 2.09851 -0.00006 -0.00002 -0.00034 -0.00037 2.09815 A92 2.08827 0.00002 -0.00000 -0.00084 -0.00084 2.08742 A93 2.09641 0.00004 0.00002 0.00118 0.00121 2.09762 A94 2.09206 -0.00006 0.00002 -0.00114 -0.00112 2.09093 A95 2.09473 0.00011 0.00001 0.00209 0.00211 2.09684 A96 2.09639 -0.00005 -0.00004 -0.00095 -0.00098 2.09541 A97 2.09592 0.00029 0.00001 0.00213 0.00214 2.09806 A98 2.09780 -0.00016 0.00001 -0.00151 -0.00149 2.09631 A99 2.08946 -0.00013 -0.00002 -0.00062 -0.00064 2.08881 A100 2.09553 -0.00009 -0.00007 -0.00091 -0.00099 2.09454 A101 2.09168 0.00053 0.00000 0.00243 0.00242 2.09410 A102 2.09597 -0.00044 0.00006 -0.00154 -0.00148 2.09449 D1 3.12003 -0.00002 0.00079 -0.00524 -0.00445 3.11559 D2 -1.06810 -0.00004 0.00085 -0.00464 -0.00379 -1.07189 D3 1.00961 0.00008 0.00084 -0.00672 -0.00587 1.00374 D4 -1.04915 0.00004 0.00100 -0.00468 -0.00368 -1.05283 D5 1.04591 0.00001 0.00105 -0.00409 -0.00303 1.04288 D6 3.12362 0.00014 0.00105 -0.00616 -0.00511 3.11851 D7 1.08902 -0.00011 0.00099 -0.00914 -0.00815 1.08087 D8 -3.09911 -0.00013 0.00105 -0.00854 -0.00750 -3.10660 D9 -1.02140 -0.00001 0.00104 -0.01062 -0.00958 -1.03097 D10 -3.13109 0.00005 0.00020 -0.00554 -0.00534 -3.13643 D11 -1.02113 0.00003 0.00020 -0.00666 -0.00646 -1.02759 D12 1.06617 0.00005 0.00019 -0.00618 -0.00599 1.06018 D13 1.02741 -0.00004 0.00005 -0.00489 -0.00485 1.02256 D14 3.13737 -0.00006 0.00005 -0.00602 -0.00597 3.13140 D15 -1.05851 -0.00004 0.00004 -0.00553 -0.00550 -1.06401 D16 -1.05256 -0.00000 -0.00020 0.00053 0.00033 -1.05223 D17 1.05740 -0.00002 -0.00019 -0.00059 -0.00079 1.05661 D18 -3.13848 0.00000 -0.00021 -0.00011 -0.00032 -3.13880 D19 -3.12131 -0.00012 -0.00006 0.00476 0.00471 -3.11660 D20 -1.04018 -0.00011 -0.00005 0.00753 0.00748 -1.03270 D21 1.05236 -0.00010 -0.00011 0.00776 0.00765 1.06001 D22 -1.00871 0.00003 0.00005 0.00490 0.00495 -1.00377 D23 1.07242 0.00004 0.00005 0.00767 0.00772 1.08014 D24 -3.11823 0.00005 -0.00000 0.00790 0.00789 -3.11034 D25 1.02379 0.00008 0.00022 0.00339 0.00360 1.02740 D26 3.10492 0.00008 0.00022 0.00616 0.00638 3.11130 D27 -1.08572 0.00010 0.00017 0.00638 0.00655 -1.07918 D28 -1.06278 0.00017 0.00063 0.00601 0.00664 -1.05614 D29 2.19618 0.00000 0.00353 -0.01070 -0.00716 2.18902 D30 -3.13208 0.00005 0.00083 0.00282 0.00364 -3.12844 D31 0.12688 -0.00012 0.00373 -0.01390 -0.01017 0.11672 D32 1.07889 0.00007 0.00058 0.00408 0.00465 1.08354 D33 -1.94533 -0.00010 0.00348 -0.01264 -0.00916 -1.95449 D34 -3.10292 0.00000 0.00052 -0.01317 -0.01266 -3.11557 D35 0.01821 0.00003 0.00018 -0.01539 -0.01522 0.00300 D36 -0.07607 0.00015 -0.00231 0.00288 0.00058 -0.07549 D37 3.04506 0.00017 -0.00265 0.00066 -0.00198 3.04308 D38 1.40634 0.00007 0.00194 0.02826 0.03020 1.43654 D39 -0.93025 0.00036 0.00289 0.02306 0.02595 -0.90430 D40 -2.88371 -0.00011 0.00245 0.02085 0.02329 -2.86042 D41 -1.71629 0.00005 0.00225 0.03033 0.03258 -1.68370 D42 2.23030 0.00034 0.00320 0.02513 0.02834 2.25864 D43 0.27684 -0.00014 0.00277 0.02292 0.02568 0.30252 D44 0.19301 0.00049 -0.00344 -0.04271 -0.04615 0.14686 D45 -3.03309 0.00048 -0.00280 -0.03377 -0.03656 -3.06965 D46 2.55174 -0.00071 -0.00401 -0.03464 -0.03866 2.51307 D47 -0.67436 -0.00071 -0.00337 -0.02570 -0.02907 -0.70344 D48 -1.74417 -0.00005 -0.00395 -0.03846 -0.04241 -1.78658 D49 1.31292 -0.00006 -0.00330 -0.02952 -0.03282 1.28010 D50 -1.91029 -0.00058 -0.00144 -0.05882 -0.06021 -1.97050 D51 1.34808 -0.00091 -0.00022 -0.01890 -0.01917 1.32891 D52 2.03340 0.00009 -0.00098 -0.06138 -0.06231 1.97109 D53 -0.99141 -0.00024 0.00024 -0.02146 -0.02127 -1.01269 D54 0.01728 0.00002 -0.00105 -0.05522 -0.05623 -0.03895 D55 -3.00754 -0.00031 0.00016 -0.01530 -0.01519 -3.02273 D56 3.07090 -0.00002 0.00073 0.00699 0.00774 3.07864 D57 -0.07402 0.00003 0.00042 0.01082 0.01126 -0.06277 D58 0.01253 0.00003 0.00013 -0.00161 -0.00148 0.01105 D59 -3.13239 0.00008 -0.00018 0.00223 0.00204 -3.13035 D60 -3.07391 -0.00005 -0.00076 -0.00794 -0.00868 -3.08259 D61 0.07184 -0.00012 -0.00070 -0.00810 -0.00878 0.06306 D62 -0.01436 -0.00003 -0.00011 0.00093 0.00082 -0.01355 D63 3.13138 -0.00010 -0.00004 0.00077 0.00072 3.13210 D64 -0.00363 0.00001 -0.00005 0.00124 0.00120 -0.00243 D65 3.13481 0.00002 -0.00019 0.00154 0.00135 3.13616 D66 3.14124 -0.00004 0.00026 -0.00252 -0.00226 3.13898 D67 -0.00351 -0.00004 0.00012 -0.00222 -0.00211 -0.00562 D68 -0.00372 -0.00004 -0.00005 -0.00016 -0.00022 -0.00395 D69 3.13813 0.00001 -0.00005 -0.00027 -0.00032 3.13781 D70 3.14105 -0.00005 0.00008 -0.00047 -0.00038 3.14067 D71 -0.00028 -0.00000 0.00008 -0.00057 -0.00048 -0.00076 D72 0.00191 0.00003 0.00008 -0.00050 -0.00042 0.00148 D73 -3.13765 0.00005 0.00005 0.00146 0.00151 -3.13614 D74 -3.13995 -0.00001 0.00008 -0.00040 -0.00033 -3.14027 D75 0.00368 0.00001 0.00005 0.00156 0.00161 0.00529 D76 0.00729 -0.00000 0.00000 0.00011 0.00012 0.00741 D77 -3.13840 0.00006 -0.00006 0.00027 0.00021 -3.13819 D78 -3.13632 -0.00002 0.00003 -0.00183 -0.00180 -3.13812 D79 0.00117 0.00005 -0.00003 -0.00168 -0.00171 -0.00054 D80 1.36003 -0.00032 0.00825 -0.10303 -0.09484 1.26519 D81 -2.77813 -0.00040 0.00808 -0.09989 -0.09177 -2.86990 D82 -0.77901 -0.00005 0.00768 -0.09639 -0.08874 -0.86775 D83 -1.90016 -0.00016 0.00697 -0.14375 -0.13682 -2.03698 D84 0.24487 -0.00024 0.00680 -0.14061 -0.13374 0.11112 D85 2.24398 0.00011 0.00639 -0.13711 -0.13071 2.11327 D86 3.01476 0.00041 -0.00235 0.02561 0.02318 3.03794 D87 -0.11958 0.00013 -0.00188 0.01775 0.01581 -0.10377 D88 -0.00126 -0.00012 -0.00115 0.06928 0.06820 0.06694 D89 -3.13559 -0.00041 -0.00067 0.06142 0.06083 -3.07476 D90 -2.78772 -0.00009 -0.00736 0.12506 0.11765 -2.67007 D91 0.38903 -0.00001 -0.00854 0.13986 0.13126 0.52029 D92 1.35527 0.00058 -0.00760 0.13690 0.12937 1.48464 D93 -1.75117 0.00066 -0.00878 0.15170 0.14297 -1.60820 D94 -0.65722 -0.00022 -0.00716 0.12302 0.11586 -0.54136 D95 2.51953 -0.00014 -0.00834 0.13781 0.12946 2.64899 D96 -3.10390 0.00025 -0.00190 0.02557 0.02382 -3.08008 D97 0.04012 0.00018 -0.00200 0.02461 0.02272 0.06284 D98 0.00433 0.00010 -0.00077 0.01104 0.01025 0.01458 D99 -3.13484 0.00003 -0.00087 0.01007 0.00916 -3.12568 D100 3.10666 -0.00014 0.00181 -0.02236 -0.02043 3.08623 D101 -0.03489 -0.00033 0.00268 -0.03248 -0.02969 -0.06459 D102 0.00062 -0.00010 0.00062 -0.00770 -0.00710 -0.00648 D103 -3.14093 -0.00029 0.00149 -0.01783 -0.01637 3.12589 D104 -0.00721 0.00000 0.00042 -0.00639 -0.00594 -0.01315 D105 -3.13966 -0.00006 -0.00005 -0.00124 -0.00129 -3.14095 D106 3.13195 0.00007 0.00052 -0.00542 -0.00485 3.12711 D107 -0.00050 0.00001 0.00005 -0.00027 -0.00019 -0.00069 D108 0.00505 -0.00010 0.00010 -0.00172 -0.00164 0.00341 D109 -3.13210 -0.00005 -0.00043 0.00278 0.00233 -3.12976 D110 3.13748 -0.00004 0.00056 -0.00688 -0.00631 3.13118 D111 0.00033 0.00001 0.00004 -0.00238 -0.00234 -0.00200 D112 -0.00014 0.00010 -0.00025 0.00503 0.00477 0.00463 D113 -3.13835 0.00010 -0.00072 0.00942 0.00871 -3.12964 D114 3.13700 0.00005 0.00028 0.00052 0.00079 3.13779 D115 -0.00121 0.00004 -0.00019 0.00491 0.00473 0.00353 D116 -0.00270 -0.00000 -0.00011 -0.00025 -0.00035 -0.00305 D117 3.13885 0.00018 -0.00098 0.00979 0.00887 -3.13547 D118 3.13553 0.00000 0.00036 -0.00462 -0.00427 3.13126 D119 -0.00611 0.00019 -0.00051 0.00542 0.00495 -0.00116 D120 1.54683 -0.00031 0.00308 -0.14947 -0.14641 1.40042 D121 -1.68410 -0.00038 0.00291 -0.14705 -0.14414 -1.82825 D122 -1.60176 -0.00005 0.00262 -0.14192 -0.13930 -1.74106 D123 1.45049 -0.00012 0.00245 -0.13950 -0.13704 1.31346 D124 3.05803 0.00004 0.00010 0.00193 0.00204 3.06006 D125 -0.07975 0.00002 -0.00027 0.00072 0.00045 -0.07930 D126 0.00633 0.00004 0.00027 -0.00058 -0.00030 0.00602 D127 -3.13145 0.00001 -0.00010 -0.00179 -0.00189 -3.13334 D128 -3.06015 0.00001 0.00018 -0.00851 -0.00833 -3.06848 D129 0.08504 -0.00011 -0.00046 -0.00011 -0.00055 0.08448 D130 -0.00706 -0.00006 0.00002 -0.00591 -0.00589 -0.01296 D131 3.13812 -0.00018 -0.00063 0.00250 0.00188 3.14001 D132 -0.00175 0.00001 -0.00028 0.00429 0.00401 0.00225 D133 3.14085 0.00000 -0.00031 0.00328 0.00297 -3.13937 D134 3.13604 0.00003 0.00009 0.00550 0.00559 -3.14156 D135 -0.00455 0.00003 0.00006 0.00449 0.00455 0.00000 D136 -0.00211 -0.00003 0.00000 -0.00151 -0.00151 -0.00362 D137 -3.14067 -0.00002 0.00010 -0.00319 -0.00309 3.13942 D138 3.13847 -0.00003 0.00003 -0.00049 -0.00046 3.13801 D139 -0.00009 -0.00002 0.00013 -0.00218 -0.00205 -0.00214 D140 0.00138 0.00001 0.00029 -0.00501 -0.00472 -0.00335 D141 -3.13848 0.00004 0.00024 -0.00429 -0.00404 3.14067 D142 3.13994 0.00000 0.00019 -0.00332 -0.00313 3.13680 D143 0.00008 0.00003 0.00014 -0.00260 -0.00245 -0.00237 D144 0.00321 0.00004 -0.00030 0.00873 0.00843 0.01164 D145 3.14120 0.00016 0.00035 0.00030 0.00066 -3.14132 D146 -3.14011 0.00001 -0.00025 0.00801 0.00775 -3.13236 D147 -0.00212 0.00013 0.00039 -0.00041 -0.00002 -0.00214 Item Value Threshold Converged? Maximum Force 0.002873 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.574033 0.001800 NO RMS Displacement 0.124474 0.001200 NO Predicted change in Energy=-4.436747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406809 1.955260 2.036450 2 6 0 -1.742175 3.334345 1.929836 3 1 0 -1.833660 3.740889 0.923582 4 1 0 -2.220249 4.023646 2.629127 5 1 0 -0.682897 3.271308 2.187954 6 6 0 -2.222638 1.404267 3.456651 7 1 0 -2.682915 0.418435 3.559486 8 1 0 -1.163260 1.319864 3.709906 9 1 0 -2.692497 2.073604 4.178522 10 6 0 -3.905027 2.048271 1.705303 11 1 0 -4.382216 1.070990 1.806054 12 1 0 -4.395793 2.740054 2.393558 13 1 0 -4.056492 2.408256 0.688140 14 7 0 -1.743967 0.984214 1.129952 15 6 0 -1.649902 1.077081 -0.203792 16 6 0 -0.935465 -0.085409 -0.952278 17 6 0 -1.844175 -1.290218 -1.212827 18 6 0 -3.215965 -1.241091 -0.960449 19 6 0 -4.036621 -2.321485 -1.273797 20 6 0 -3.499035 -3.468347 -1.847686 21 6 0 -2.133190 -3.523344 -2.109970 22 6 0 -1.315908 -2.442057 -1.798910 23 1 0 -0.256793 -2.505759 -2.014677 24 1 0 -1.699876 -4.407944 -2.561500 25 1 0 -4.137482 -4.309912 -2.088017 26 1 0 -5.098286 -2.264334 -1.064850 27 1 0 -3.657164 -0.358270 -0.516711 28 7 0 0.415305 -0.463628 -0.452981 29 6 0 1.519853 -0.179863 -1.377113 30 6 0 1.881985 1.285971 -1.534799 31 6 0 2.465871 1.705486 -2.734385 32 6 0 2.881362 3.020741 -2.899099 33 6 0 2.704781 3.944036 -1.869390 34 6 0 2.114903 3.537588 -0.678483 35 6 0 1.707436 2.214425 -0.512162 36 1 0 1.244112 1.913488 0.419052 37 1 0 1.962644 4.249140 0.124294 38 1 0 3.018380 4.972663 -2.000600 39 1 0 3.331474 3.330425 -3.834843 40 1 0 2.594306 0.996150 -3.544941 41 1 0 2.389719 -0.739636 -1.034274 42 1 0 1.258486 -0.584410 -2.358265 43 6 0 0.571442 -1.188020 0.683849 44 6 0 1.951170 -1.657997 1.070741 45 6 0 2.849958 -0.797535 1.699551 46 6 0 4.082643 -1.275755 2.136450 47 6 0 4.423208 -2.610933 1.945408 48 6 0 3.525221 -3.471480 1.318801 49 6 0 2.289599 -3.000849 0.888056 50 1 0 1.593798 -3.672925 0.401442 51 1 0 3.785630 -4.511965 1.166700 52 1 0 5.383267 -2.981189 2.283953 53 1 0 4.775062 -0.601716 2.626099 54 1 0 2.593692 0.243806 1.852765 55 8 0 -0.382738 -1.475906 1.414621 56 1 0 -0.738974 0.369117 -1.922658 57 8 0 -2.106146 2.000303 -0.879464 58 1 0 -1.395456 0.118421 1.534919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1585102 0.1360416 0.1097669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2934.3653657105 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.21D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.27D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999463 -0.015300 -0.005399 -0.028483 Ang= -3.76 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47401875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2950 593. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-15 for 3591 3547. Error on total polarization charges = 0.02392 SCF Done: E(RB3LYP) = -1267.99818923 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325883 0.000642712 -0.001221411 2 6 -0.000158283 -0.000256119 0.000523243 3 1 -0.000122980 -0.000006644 -0.000161746 4 1 0.000163530 0.000090842 0.000129303 5 1 0.000170784 -0.000215577 0.000070551 6 6 0.000184838 0.000016292 -0.000059665 7 1 0.000055477 0.000005433 -0.000009534 8 1 -0.000060666 -0.000009211 0.000061555 9 1 0.000022704 0.000022065 -0.000000026 10 6 0.000115347 0.000241337 0.000168401 11 1 -0.000064266 0.000061324 -0.000059673 12 1 -0.000121267 -0.000094389 -0.000055239 13 1 -0.000150798 0.000065922 -0.000030892 14 7 -0.000607702 -0.000921437 0.000176035 15 6 0.000046161 -0.001287817 0.000070111 16 6 -0.000546977 0.000183171 0.000147259 17 6 -0.000873886 0.001405484 -0.000510675 18 6 0.000055723 -0.000623950 0.000599861 19 6 0.000167947 -0.000204526 -0.000208955 20 6 -0.000155230 0.000396771 -0.000064874 21 6 0.000106028 -0.000257204 0.000319601 22 6 0.000064673 -0.000447915 -0.000659361 23 1 -0.000225383 -0.000277352 0.000033993 24 1 -0.000020391 0.000042346 -0.000093332 25 1 0.000031159 -0.000118006 0.000019307 26 1 -0.000022543 0.000039120 0.000061184 27 1 -0.000026360 0.000125178 -0.000224224 28 7 0.001970933 0.002769691 -0.000014931 29 6 0.000196678 -0.001834474 0.000562042 30 6 0.000181871 -0.001041622 -0.000491449 31 6 -0.000703822 0.000183352 -0.000846358 32 6 0.000002826 0.001099368 0.000828229 33 6 0.000772985 -0.000812928 0.000012144 34 6 -0.000372222 0.000281279 -0.001382405 35 6 -0.000473038 0.000430889 0.001497797 36 1 -0.000027796 0.000151495 0.000040776 37 1 -0.000089971 -0.000126132 0.000132036 38 1 -0.000085638 -0.000044579 0.000041299 39 1 -0.000027395 -0.000059127 -0.000023393 40 1 -0.000088525 -0.000138031 0.000016681 41 1 0.000725879 0.000507837 0.000809573 42 1 -0.000321754 -0.000301534 -0.000115044 43 6 -0.000425940 -0.000802664 -0.000041136 44 6 0.000603114 0.000502984 -0.000997487 45 6 -0.000633059 -0.000664389 0.000665214 46 6 0.000015837 0.000532154 0.000148317 47 6 0.000152069 -0.000067489 -0.000221859 48 6 -0.000121452 -0.000032675 -0.000127017 49 6 0.000171179 0.000240583 0.000959727 50 1 -0.000045478 0.000226640 -0.000465072 51 1 0.000005750 0.000020232 -0.000024497 52 1 0.000021151 0.000014379 0.000074131 53 1 -0.000044961 -0.000014310 -0.000047804 54 1 -0.000033621 -0.000008168 -0.000143997 55 8 0.000142826 0.000355046 -0.000294111 56 1 -0.000005971 0.000064764 0.000009426 57 8 0.000354746 -0.000132377 0.000133334 58 1 0.000481045 0.000081958 0.000285034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769691 RMS 0.000507829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002739953 RMS 0.000406610 Search for a local minimum. Step number 48 out of a maximum of 319 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 47 48 DE= -2.49D-04 DEPred=-4.44D-04 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 5.47D-01 DXNew= 7.2085D-01 1.6424D+00 Trust test= 5.60D-01 RLast= 5.47D-01 DXMaxT set to 7.21D-01 ITU= 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00002 0.00144 0.00236 0.00344 0.00351 Eigenvalues --- 0.00404 0.00458 0.00719 0.00911 0.01262 Eigenvalues --- 0.01436 0.01593 0.01660 0.01772 0.01930 Eigenvalues --- 0.02068 0.02209 0.02253 0.02260 0.02270 Eigenvalues --- 0.02274 0.02275 0.02284 0.02291 0.02293 Eigenvalues --- 0.02294 0.02299 0.02300 0.02302 0.02303 Eigenvalues --- 0.02305 0.02307 0.02307 0.02311 0.02314 Eigenvalues --- 0.02317 0.02351 0.02401 0.02459 0.03174 Eigenvalues --- 0.03670 0.04212 0.04639 0.04873 0.05453 Eigenvalues --- 0.05505 0.05529 0.05562 0.05652 0.05673 Eigenvalues --- 0.05696 0.05820 0.06187 0.06365 0.06522 Eigenvalues --- 0.06881 0.08401 0.09994 0.12410 0.14546 Eigenvalues --- 0.15102 0.15453 0.15693 0.15768 0.15874 Eigenvalues --- 0.15963 0.15972 0.15992 0.15996 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16002 0.16006 0.16007 0.16010 0.16016 Eigenvalues --- 0.16025 0.16031 0.16047 0.16105 0.16149 Eigenvalues --- 0.16250 0.17841 0.19129 0.21726 0.21945 Eigenvalues --- 0.21997 0.22003 0.22023 0.22152 0.22303 Eigenvalues --- 0.22458 0.22948 0.23335 0.23627 0.23701 Eigenvalues --- 0.24145 0.24701 0.25120 0.25906 0.27241 Eigenvalues --- 0.28413 0.29177 0.29413 0.29714 0.30307 Eigenvalues --- 0.30947 0.31628 0.33701 0.33783 0.34340 Eigenvalues --- 0.34536 0.35008 0.35045 0.35068 0.35144 Eigenvalues --- 0.35172 0.35182 0.35220 0.35248 0.35412 Eigenvalues --- 0.35645 0.35725 0.35921 0.35943 0.35960 Eigenvalues --- 0.35972 0.35980 0.35992 0.36004 0.36009 Eigenvalues --- 0.36012 0.36027 0.36038 0.36061 0.36401 Eigenvalues --- 0.36878 0.37390 0.38604 0.40563 0.41616 Eigenvalues --- 0.43568 0.43574 0.43628 0.43790 0.43879 Eigenvalues --- 0.44223 0.46039 0.46455 0.47768 0.47921 Eigenvalues --- 0.48009 0.48141 0.48241 0.48369 0.48485 Eigenvalues --- 0.48584 0.48630 0.51118 0.58251 0.58881 Eigenvalues --- 0.68437 0.90933 0.94455 Eigenvalue 1 is 2.19D-05 Eigenvector: D95 D93 D91 D94 D92 1 0.33200 0.32012 0.31293 0.31113 0.29925 D90 D85 D84 D82 D83 1 0.29206 -0.20994 -0.20558 -0.19611 -0.19506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 RFO step: Lambda=-3.93705431D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80023 0.59854 -0.39878 Iteration 1 RMS(Cart)= 0.09498016 RMS(Int)= 0.00190429 Iteration 2 RMS(Cart)= 0.00400891 RMS(Int)= 0.00003141 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00003119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89996 0.00049 0.00058 0.00150 0.00207 2.90203 R2 2.89966 -0.00019 -0.00018 -0.00058 -0.00076 2.89890 R3 2.90488 0.00009 -0.00091 0.00034 -0.00057 2.90431 R4 2.80548 0.00047 0.00093 0.00041 0.00134 2.80682 R5 2.05815 -0.00017 0.00003 -0.00060 -0.00057 2.05758 R6 2.06378 0.00004 0.00018 0.00019 0.00036 2.06415 R7 2.06376 0.00011 -0.00040 0.00054 0.00014 2.06390 R8 2.06516 0.00000 -0.00002 0.00009 0.00008 2.06524 R9 2.06451 0.00007 0.00005 0.00020 0.00024 2.06476 R10 2.06134 0.00001 0.00003 0.00009 0.00012 2.06146 R11 2.06399 0.00005 0.00011 0.00023 0.00033 2.06433 R12 2.06414 -0.00004 0.00014 -0.00022 -0.00008 2.06406 R13 2.05898 -0.00015 -0.00002 0.00004 0.00002 2.05899 R14 2.53276 0.00036 0.00006 0.00104 0.00110 2.53385 R15 1.92256 -0.00047 0.00059 -0.00256 -0.00197 1.92060 R16 2.94096 -0.00154 0.00298 -0.00399 -0.00101 2.93995 R17 2.32753 0.00023 0.00030 -0.00049 -0.00019 2.32734 R18 2.89394 0.00051 -0.00142 0.00166 0.00024 2.89418 R19 2.81368 -0.00171 0.00183 -0.00557 -0.00374 2.80994 R20 2.05871 -0.00001 0.00010 0.00084 0.00095 2.05966 R21 2.63745 -0.00051 0.00105 -0.00228 -0.00123 2.63622 R22 2.63838 0.00088 -0.00039 0.00219 0.00180 2.64018 R23 2.63135 0.00019 -0.00000 0.00047 0.00047 2.63181 R24 2.04486 0.00003 0.00010 0.00073 0.00083 2.04570 R25 2.62777 -0.00016 -0.00001 -0.00028 -0.00029 2.62747 R26 2.04759 -0.00000 0.00001 0.00007 0.00008 2.04767 R27 2.63029 0.00010 0.00004 0.00051 0.00055 2.63084 R28 2.04720 -0.00000 0.00001 -0.00002 -0.00000 2.04719 R29 2.62794 -0.00018 0.00006 -0.00025 -0.00019 2.62775 R30 2.04768 -0.00001 0.00002 -0.00001 0.00001 2.04769 R31 2.04609 0.00026 -0.00057 0.00094 0.00037 2.04647 R32 2.77382 0.00162 0.00049 0.00172 0.00221 2.77603 R33 2.56440 0.00032 0.00116 0.00016 0.00132 2.56572 R34 2.86882 -0.00033 0.00041 -0.00058 -0.00017 2.86865 R35 2.05933 -0.00079 0.00051 -0.00140 -0.00089 2.05844 R36 2.06545 -0.00016 -0.00021 0.00013 -0.00007 2.06538 R37 2.64286 -0.00069 0.00077 -0.00113 -0.00036 2.64250 R38 2.63092 0.00097 -0.00044 0.00127 0.00084 2.63175 R39 2.62506 0.00068 -0.00049 0.00139 0.00090 2.62596 R40 2.04986 0.00003 -0.00017 -0.00003 -0.00020 2.04965 R41 2.63476 -0.00074 0.00030 -0.00118 -0.00089 2.63388 R42 2.04765 -0.00001 0.00001 0.00002 0.00004 2.04769 R43 2.62625 0.00052 -0.00037 0.00094 0.00057 2.62682 R44 2.04722 0.00001 0.00000 0.00005 0.00005 2.04728 R45 2.63510 -0.00092 0.00081 -0.00183 -0.00102 2.63409 R46 2.04749 0.00002 -0.00003 0.00003 0.00000 2.04749 R47 2.04614 0.00006 -0.00035 0.00086 0.00050 2.04664 R48 2.84980 -0.00071 -0.00083 -0.00087 -0.00170 2.84810 R49 2.33545 0.00036 -0.00041 0.00146 0.00104 2.33649 R50 2.63454 0.00069 -0.00009 0.00271 0.00263 2.63716 R51 2.63964 -0.00062 0.00015 -0.00119 -0.00103 2.63861 R52 2.63147 -0.00040 -0.00002 -0.00069 -0.00070 2.63076 R53 2.04714 -0.00010 -0.00004 -0.00048 -0.00052 2.04662 R54 2.62881 0.00018 0.00029 0.00018 0.00046 2.62927 R55 2.04713 -0.00002 0.00000 0.00007 0.00007 2.04720 R56 2.63178 -0.00001 -0.00007 -0.00022 -0.00029 2.63149 R57 2.04703 -0.00001 0.00007 -0.00002 0.00004 2.04707 R58 2.62787 -0.00003 0.00001 0.00020 0.00022 2.62809 R59 2.04716 -0.00000 -0.00008 0.00010 0.00002 2.04718 R60 2.04634 0.00038 -0.00098 0.00158 0.00061 2.04694 A1 1.91242 0.00031 0.00013 0.00143 0.00156 1.91397 A2 1.93133 0.00011 -0.00017 0.00142 0.00125 1.93259 A3 1.93051 -0.00062 0.00123 -0.00736 -0.00613 1.92438 A4 1.91569 -0.00038 -0.00116 -0.00006 -0.00123 1.91446 A5 1.85114 0.00002 -0.00020 0.00108 0.00087 1.85201 A6 1.92111 0.00056 0.00017 0.00349 0.00366 1.92477 A7 1.94256 -0.00027 -0.00049 -0.00209 -0.00258 1.93998 A8 1.91042 0.00029 0.00108 0.00221 0.00329 1.91371 A9 1.93028 0.00003 -0.00013 -0.00066 -0.00079 1.92949 A10 1.89571 -0.00007 -0.00071 -0.00030 -0.00101 1.89470 A11 1.89799 0.00000 0.00036 -0.00122 -0.00086 1.89713 A12 1.88567 0.00003 -0.00011 0.00217 0.00205 1.88772 A13 1.93957 -0.00008 -0.00027 -0.00035 -0.00062 1.93895 A14 1.93765 0.00006 0.00047 0.00046 0.00093 1.93858 A15 1.91821 -0.00004 -0.00009 -0.00013 -0.00022 1.91799 A16 1.89326 0.00003 0.00006 0.00026 0.00032 1.89358 A17 1.88582 0.00004 0.00002 0.00004 0.00006 1.88588 A18 1.88776 -0.00001 -0.00020 -0.00028 -0.00048 1.88728 A19 1.93030 0.00004 0.00005 0.00019 0.00024 1.93054 A20 1.91823 -0.00017 -0.00076 -0.00097 -0.00173 1.91650 A21 1.93541 0.00012 0.00110 0.00117 0.00227 1.93768 A22 1.88837 -0.00003 -0.00011 -0.00078 -0.00090 1.88747 A23 1.89759 -0.00001 -0.00040 0.00034 -0.00005 1.89754 A24 1.89286 0.00004 0.00009 0.00001 0.00010 1.89296 A25 2.20637 0.00092 0.00004 0.00343 0.00323 2.20960 A26 2.05615 -0.00015 0.00132 -0.00030 0.00078 2.05693 A27 2.01643 -0.00075 0.00047 -0.00265 -0.00241 2.01402 A28 2.04773 -0.00154 0.00170 -0.00603 -0.00433 2.04340 A29 2.17955 0.00114 -0.00128 0.00325 0.00197 2.18152 A30 2.05569 0.00040 -0.00037 0.00270 0.00234 2.05802 A31 1.97914 0.00081 -0.00090 0.00452 0.00356 1.98270 A32 2.03189 -0.00135 -0.00144 -0.01353 -0.01496 2.01693 A33 1.77169 0.00019 -0.00138 0.00415 0.00276 1.77444 A34 1.97744 -0.00002 0.00506 -0.00079 0.00425 1.98169 A35 1.85847 0.00015 -0.00063 0.00344 0.00278 1.86124 A36 1.81424 0.00037 -0.00161 0.00485 0.00326 1.81751 A37 2.12324 0.00036 -0.00547 -0.00110 -0.00657 2.11667 A38 2.08973 -0.00021 0.00564 0.00125 0.00689 2.09663 A39 2.06785 -0.00015 -0.00058 -0.00024 -0.00081 2.06704 A40 2.10746 0.00004 0.00041 0.00036 0.00077 2.10823 A41 2.09858 0.00023 0.00059 0.00103 0.00162 2.10020 A42 2.07715 -0.00027 -0.00099 -0.00140 -0.00239 2.07476 A43 2.10012 0.00013 -0.00008 0.00034 0.00025 2.10037 A44 2.08650 -0.00014 -0.00039 -0.00072 -0.00111 2.08539 A45 2.09657 0.00001 0.00048 0.00038 0.00086 2.09742 A46 2.08257 0.00001 -0.00034 -0.00029 -0.00063 2.08194 A47 2.09950 0.00012 0.00073 0.00094 0.00168 2.10117 A48 2.10112 -0.00013 -0.00040 -0.00065 -0.00105 2.10007 A49 2.09883 -0.00008 0.00050 -0.00013 0.00038 2.09920 A50 2.09808 -0.00006 -0.00033 -0.00044 -0.00077 2.09731 A51 2.08627 0.00014 -0.00018 0.00057 0.00040 2.08667 A52 2.10947 0.00004 0.00010 -0.00004 0.00006 2.10953 A53 2.09705 0.00004 0.00053 0.00034 0.00088 2.09793 A54 2.07665 -0.00008 -0.00063 -0.00030 -0.00094 2.07571 A55 2.00693 0.00222 -0.00523 0.00434 -0.00076 2.00617 A56 2.11871 -0.00274 0.00579 -0.01104 -0.00513 2.11358 A57 2.14604 0.00053 0.00139 0.00479 0.00631 2.15235 A58 2.01702 -0.00121 0.00118 -0.00381 -0.00265 2.01436 A59 1.87894 0.00120 0.00013 -0.00032 -0.00021 1.87873 A60 1.88985 0.00012 0.00029 0.00590 0.00616 1.89601 A61 1.91585 -0.00057 -0.00033 -0.00690 -0.00723 1.90862 A62 1.89777 0.00078 -0.00269 0.00645 0.00376 1.90153 A63 1.85789 -0.00024 0.00152 -0.00108 0.00047 1.85836 A64 2.06954 0.00008 -0.00095 0.00070 -0.00031 2.06922 A65 2.13852 0.00015 0.00103 -0.00033 0.00065 2.13918 A66 2.07412 -0.00023 -0.00015 -0.00043 -0.00062 2.07350 A67 2.10667 0.00009 0.00041 0.00020 0.00061 2.10729 A68 2.08773 -0.00007 -0.00075 -0.00041 -0.00116 2.08656 A69 2.08879 -0.00002 0.00034 0.00021 0.00055 2.08933 A70 2.09618 -0.00001 -0.00033 -0.00008 -0.00042 2.09576 A71 2.09122 -0.00004 0.00029 0.00006 0.00035 2.09157 A72 2.09570 0.00005 0.00003 0.00007 0.00010 2.09580 A73 2.08627 0.00001 0.00017 -0.00016 0.00000 2.08628 A74 2.09747 0.00003 -0.00015 0.00003 -0.00013 2.09734 A75 2.09942 -0.00004 -0.00002 0.00014 0.00012 2.09954 A76 2.09873 0.00004 0.00013 0.00023 0.00036 2.09909 A77 2.09727 -0.00009 0.00009 -0.00039 -0.00031 2.09696 A78 2.08716 0.00005 -0.00021 0.00018 -0.00004 2.08712 A79 2.10430 0.00009 -0.00020 0.00028 0.00006 2.10436 A80 2.09442 0.00008 0.00019 0.00079 0.00094 2.09536 A81 2.08443 -0.00017 0.00005 -0.00110 -0.00109 2.08334 A82 2.07893 0.00099 -0.00053 0.00459 0.00403 2.08297 A83 2.13042 -0.00086 0.00126 -0.00363 -0.00239 2.12804 A84 2.07383 -0.00013 -0.00070 -0.00096 -0.00168 2.07215 A85 2.10971 0.00063 -0.00031 0.00766 0.00734 2.11704 A86 2.08027 -0.00055 0.00063 -0.00767 -0.00704 2.07322 A87 2.08994 -0.00009 -0.00027 -0.00040 -0.00067 2.08927 A88 2.09468 0.00005 -0.00012 -0.00002 -0.00013 2.09455 A89 2.09969 -0.00009 -0.00027 0.00067 0.00040 2.10009 A90 2.08881 0.00004 0.00038 -0.00066 -0.00028 2.08853 A91 2.09815 -0.00013 0.00021 -0.00028 -0.00007 2.09808 A92 2.08742 0.00011 0.00018 0.00056 0.00075 2.08817 A93 2.09762 0.00003 -0.00040 -0.00028 -0.00068 2.09694 A94 2.09093 0.00008 0.00008 0.00041 0.00049 2.09142 A95 2.09684 -0.00010 -0.00050 -0.00078 -0.00128 2.09556 A96 2.09541 0.00002 0.00042 0.00036 0.00079 2.09620 A97 2.09806 -0.00007 -0.00051 -0.00004 -0.00055 2.09751 A98 2.09631 0.00006 0.00024 -0.00005 0.00018 2.09649 A99 2.08881 0.00000 0.00027 0.00009 0.00036 2.08917 A100 2.09454 0.00015 0.00062 0.00030 0.00091 2.09544 A101 2.09410 -0.00017 -0.00050 -0.00015 -0.00067 2.09343 A102 2.09449 0.00001 -0.00011 -0.00006 -0.00019 2.09430 D1 3.11559 0.00001 -0.00422 -0.00005 -0.00427 3.11132 D2 -1.07189 -0.00007 -0.00471 -0.00030 -0.00501 -1.07690 D3 1.00374 0.00017 -0.00426 0.00334 -0.00091 1.00283 D4 -1.05283 -0.00019 -0.00570 0.00173 -0.00397 -1.05680 D5 1.04288 -0.00027 -0.00619 0.00147 -0.00471 1.03816 D6 3.11851 -0.00003 -0.00573 0.00512 -0.00061 3.11790 D7 1.08087 0.00017 -0.00476 0.00209 -0.00267 1.07820 D8 -3.10660 0.00009 -0.00525 0.00184 -0.00341 -3.11002 D9 -1.03097 0.00033 -0.00480 0.00548 0.00069 -1.03029 D10 -3.13643 0.00021 -0.00022 0.00198 0.00176 -3.13467 D11 -1.02759 0.00024 -0.00001 0.00238 0.00238 -1.02522 D12 1.06018 0.00024 -0.00002 0.00224 0.00222 1.06240 D13 1.02256 0.00012 0.00066 -0.00066 -0.00000 1.02256 D14 3.13140 0.00015 0.00086 -0.00025 0.00061 3.13201 D15 -1.06401 0.00015 0.00085 -0.00040 0.00045 -1.06356 D16 -1.05223 -0.00035 0.00119 -0.00538 -0.00419 -1.05642 D17 1.05661 -0.00032 0.00140 -0.00498 -0.00358 1.05303 D18 -3.13880 -0.00032 0.00139 -0.00512 -0.00373 3.14065 D19 -3.11660 -0.00013 -0.00057 -0.00634 -0.00691 -3.12351 D20 -1.03270 -0.00025 -0.00116 -0.00781 -0.00897 -1.04167 D21 1.06001 -0.00023 -0.00084 -0.00768 -0.00852 1.05149 D22 -1.00377 0.00008 -0.00129 -0.00368 -0.00497 -1.00873 D23 1.08014 -0.00004 -0.00188 -0.00515 -0.00703 1.07311 D24 -3.11034 -0.00002 -0.00156 -0.00501 -0.00657 -3.11691 D25 1.02740 0.00020 -0.00213 -0.00037 -0.00250 1.02490 D26 3.11130 0.00008 -0.00272 -0.00184 -0.00456 3.10674 D27 -1.07918 0.00010 -0.00240 -0.00171 -0.00410 -1.08328 D28 -1.05614 0.00004 -0.00537 -0.00321 -0.00857 -1.06471 D29 2.18902 -0.00007 -0.02130 -0.00898 -0.03027 2.15875 D30 -3.12844 -0.00000 -0.00605 -0.00162 -0.00767 -3.13611 D31 0.11672 -0.00012 -0.02197 -0.00739 -0.02937 0.08735 D32 1.08354 0.00014 -0.00464 -0.00401 -0.00865 1.07488 D33 -1.95449 0.00003 -0.02056 -0.00978 -0.03035 -1.98484 D34 -3.11557 -0.00021 -0.00083 0.00130 0.00046 -3.11511 D35 0.00300 -0.00006 0.00187 -0.00264 -0.00077 0.00223 D36 -0.07549 -0.00007 0.01477 0.00707 0.02185 -0.05364 D37 3.04308 0.00007 0.01748 0.00313 0.02062 3.06370 D38 1.43654 -0.00031 -0.01852 -0.03307 -0.05159 1.38495 D39 -0.90430 0.00030 -0.02380 -0.02219 -0.04600 -0.95030 D40 -2.86042 0.00031 -0.02045 -0.02485 -0.04529 -2.90571 D41 -1.68370 -0.00046 -0.02101 -0.02943 -0.05045 -1.73415 D42 2.25864 0.00015 -0.02630 -0.01856 -0.04486 2.21378 D43 0.30252 0.00016 -0.02294 -0.02122 -0.04415 0.25837 D44 0.14686 0.00086 0.03140 0.04852 0.07994 0.22680 D45 -3.06965 0.00089 0.02531 0.04721 0.07254 -2.99711 D46 2.51307 -0.00037 0.03358 0.03193 0.06550 2.57857 D47 -0.70344 -0.00033 0.02749 0.03062 0.05809 -0.64534 D48 -1.78658 0.00015 0.03390 0.03943 0.07331 -1.71327 D49 1.28010 0.00019 0.02781 0.03811 0.06591 1.34601 D50 -1.97050 0.00038 0.02131 -0.00267 0.01865 -1.95184 D51 1.32891 0.00021 0.00528 0.00981 0.01513 1.34404 D52 1.97109 0.00061 0.01875 0.00583 0.02454 1.99563 D53 -1.01269 0.00044 0.00272 0.01830 0.02102 -0.99167 D54 -0.03895 0.00023 0.01802 -0.00076 0.01723 -0.02172 D55 -3.02273 0.00006 0.00198 0.01171 0.01371 -3.00902 D56 3.07864 -0.00004 -0.00627 -0.00216 -0.00842 3.07022 D57 -0.06277 -0.00003 -0.00496 -0.00138 -0.00634 -0.06910 D58 0.01105 -0.00007 -0.00054 -0.00093 -0.00147 0.00958 D59 -3.13035 -0.00006 0.00077 -0.00015 0.00062 -3.12974 D60 -3.08259 0.00001 0.00665 0.00174 0.00840 -3.07419 D61 0.06306 0.00010 0.00626 0.00273 0.00899 0.07205 D62 -0.01355 0.00007 0.00052 0.00043 0.00095 -0.01260 D63 3.13210 0.00015 0.00013 0.00142 0.00154 3.13364 D64 -0.00243 0.00004 0.00008 0.00143 0.00152 -0.00091 D65 3.13616 0.00002 0.00094 -0.00020 0.00075 3.13691 D66 3.13898 0.00003 -0.00120 0.00066 -0.00054 3.13844 D67 -0.00562 0.00001 -0.00034 -0.00097 -0.00131 -0.00693 D68 -0.00395 -0.00001 0.00040 -0.00141 -0.00101 -0.00496 D69 3.13781 -0.00001 0.00042 -0.00132 -0.00091 3.13690 D70 3.14067 0.00002 -0.00047 0.00023 -0.00023 3.14044 D71 -0.00076 0.00001 -0.00045 0.00032 -0.00013 -0.00089 D72 0.00148 0.00000 -0.00042 0.00091 0.00049 0.00197 D73 -3.13614 -0.00006 -0.00062 -0.00038 -0.00100 -3.13714 D74 -3.14027 0.00001 -0.00043 0.00082 0.00039 -3.13989 D75 0.00529 -0.00005 -0.00064 -0.00046 -0.00110 0.00418 D76 0.00741 -0.00004 -0.00004 -0.00043 -0.00047 0.00694 D77 -3.13819 -0.00012 0.00035 -0.00140 -0.00105 -3.13924 D78 -3.13812 0.00002 0.00016 0.00084 0.00101 -3.13712 D79 -0.00054 -0.00006 0.00056 -0.00013 0.00043 -0.00011 D80 1.26519 0.00043 -0.03419 -0.02751 -0.06174 1.20345 D81 -2.86990 -0.00022 -0.03371 -0.03941 -0.07315 -2.94304 D82 -0.86775 0.00016 -0.03170 -0.03787 -0.06960 -0.93735 D83 -2.03698 0.00028 -0.01753 -0.04180 -0.05931 -2.09629 D84 0.11112 -0.00038 -0.01705 -0.05370 -0.07071 0.04041 D85 2.11327 0.00001 -0.01504 -0.05216 -0.06716 2.04610 D86 3.03794 0.00001 0.01053 -0.00571 0.00481 3.04274 D87 -0.10377 0.00018 0.00895 0.00481 0.01373 -0.09003 D88 0.06694 -0.00029 -0.00625 0.00798 0.00175 0.06869 D89 -3.07476 -0.00012 -0.00783 0.01849 0.01068 -3.06408 D90 -2.67007 0.00029 0.02390 0.09184 0.11574 -2.55432 D91 0.52029 0.00024 0.02880 0.09327 0.12206 0.64234 D92 1.48464 0.00003 0.02311 0.10045 0.12356 1.60819 D93 -1.60820 -0.00002 0.02801 0.10188 0.12987 -1.47833 D94 -0.54136 0.00020 0.02294 0.10191 0.12489 -0.41647 D95 2.64899 0.00015 0.02784 0.10334 0.13120 2.78019 D96 -3.08008 -0.00016 0.00747 -0.00186 0.00571 -3.07437 D97 0.06284 -0.00013 0.00833 -0.00079 0.00763 0.07047 D98 0.01458 -0.00011 0.00292 -0.00324 -0.00033 0.01426 D99 -3.12568 -0.00008 0.00379 -0.00216 0.00159 -3.12408 D100 3.08623 0.00009 -0.00757 0.00010 -0.00738 3.07885 D101 -0.06459 0.00005 -0.01134 -0.00394 -0.01520 -0.07978 D102 -0.00648 0.00004 -0.00256 0.00150 -0.00106 -0.00754 D103 3.12589 -0.00001 -0.00632 -0.00254 -0.00888 3.11701 D104 -0.01315 0.00015 -0.00152 0.00397 0.00247 -0.01068 D105 -3.14095 -0.00001 0.00057 -0.00009 0.00048 -3.14047 D106 3.12711 0.00012 -0.00239 0.00289 0.00054 3.12765 D107 -0.00069 -0.00004 -0.00030 -0.00116 -0.00145 -0.00214 D108 0.00341 -0.00012 -0.00029 -0.00291 -0.00321 0.00021 D109 -3.12976 -0.00014 0.00233 -0.00507 -0.00275 -3.13251 D110 3.13118 0.00003 -0.00237 0.00115 -0.00121 3.12997 D111 -0.00200 0.00001 0.00024 -0.00100 -0.00075 -0.00275 D112 0.00463 0.00005 0.00064 0.00119 0.00183 0.00645 D113 -3.12964 -0.00006 0.00291 -0.00255 0.00037 -3.12927 D114 3.13779 0.00008 -0.00198 0.00335 0.00137 3.13916 D115 0.00353 -0.00004 0.00030 -0.00040 -0.00009 0.00344 D116 -0.00305 -0.00001 0.00081 -0.00051 0.00031 -0.00273 D117 -3.13547 0.00003 0.00453 0.00350 0.00807 -3.12740 D118 3.13126 0.00010 -0.00145 0.00321 0.00176 3.13302 D119 -0.00116 0.00014 0.00227 0.00722 0.00951 0.00835 D120 1.40042 0.00016 0.00944 -0.06321 -0.05377 1.34665 D121 -1.82825 0.00005 0.01005 -0.06874 -0.05869 -1.88694 D122 -1.74106 -0.00001 0.01098 -0.07338 -0.06241 -1.80347 D123 1.31346 -0.00012 0.01158 -0.07891 -0.06733 1.24612 D124 3.06006 -0.00012 -0.00104 -0.00490 -0.00596 3.05411 D125 -0.07930 -0.00004 0.00168 -0.00417 -0.00250 -0.08180 D126 0.00602 0.00000 -0.00170 0.00102 -0.00068 0.00535 D127 -3.13334 0.00009 0.00102 0.00175 0.00278 -3.13056 D128 -3.06848 0.00006 0.00048 0.00270 0.00316 -3.06532 D129 0.08448 -0.00013 0.00306 -0.00517 -0.00212 0.08236 D130 -0.01296 -0.00000 0.00108 -0.00235 -0.00127 -0.01422 D131 3.14001 -0.00019 0.00366 -0.01022 -0.00655 3.13346 D132 0.00225 0.00003 0.00101 0.00168 0.00269 0.00495 D133 -3.13937 0.00004 0.00140 0.00142 0.00282 -3.13656 D134 -3.14156 -0.00006 -0.00170 0.00096 -0.00074 3.14089 D135 0.00000 -0.00005 -0.00131 0.00070 -0.00061 -0.00061 D136 -0.00362 -0.00006 0.00029 -0.00305 -0.00277 -0.00638 D137 3.13942 -0.00001 -0.00004 -0.00155 -0.00159 3.13783 D138 3.13801 -0.00007 -0.00010 -0.00279 -0.00289 3.13512 D139 -0.00214 -0.00002 -0.00043 -0.00128 -0.00171 -0.00385 D140 -0.00335 0.00007 -0.00090 0.00172 0.00082 -0.00252 D141 3.14067 0.00008 -0.00075 0.00239 0.00164 -3.14088 D142 3.13680 0.00001 -0.00058 0.00022 -0.00036 3.13645 D143 -0.00237 0.00003 -0.00043 0.00089 0.00046 -0.00191 D144 0.01164 -0.00003 0.00022 0.00098 0.00120 0.01284 D145 -3.14132 0.00016 -0.00237 0.00885 0.00648 -3.13484 D146 -3.13236 -0.00005 0.00007 0.00031 0.00038 -3.13198 D147 -0.00214 0.00014 -0.00252 0.00818 0.00567 0.00353 Item Value Threshold Converged? Maximum Force 0.002740 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.411577 0.001800 NO RMS Displacement 0.095141 0.001200 NO Predicted change in Energy=-2.337716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401995 1.761408 2.171935 2 6 0 -1.710712 3.132668 2.182822 3 1 0 -1.779250 3.614968 1.209051 4 1 0 -2.186549 3.777961 2.924641 5 1 0 -0.656484 3.028485 2.448504 6 6 0 -2.247814 1.094712 3.544885 7 1 0 -2.726288 0.112274 3.561012 8 1 0 -1.193940 0.971274 3.805536 9 1 0 -2.717251 1.711999 4.312090 10 6 0 -3.893631 1.906868 1.831483 11 1 0 -4.387330 0.932460 1.842219 12 1 0 -4.381970 2.543779 2.572352 13 1 0 -4.028048 2.356187 0.848013 14 7 0 -1.737340 0.858094 1.198082 15 6 0 -1.626257 1.050809 -0.124197 16 6 0 -0.912634 -0.061898 -0.944564 17 6 0 -1.804675 -1.270161 -1.244499 18 6 0 -3.184413 -1.219077 -1.044971 19 6 0 -3.996411 -2.293377 -1.400133 20 6 0 -3.441427 -3.437518 -1.962400 21 6 0 -2.066311 -3.495129 -2.171916 22 6 0 -1.257868 -2.419925 -1.819824 23 1 0 -0.191224 -2.487240 -1.994482 24 1 0 -1.619220 -4.378169 -2.612962 25 1 0 -4.071822 -4.275326 -2.234944 26 1 0 -5.065101 -2.232678 -1.231703 27 1 0 -3.641926 -0.338825 -0.611699 28 7 0 0.449406 -0.430972 -0.475880 29 6 0 1.540127 -0.058494 -1.386696 30 6 0 1.800838 1.431379 -1.515947 31 6 0 2.230466 1.930283 -2.749603 32 6 0 2.558737 3.272415 -2.897582 33 6 0 2.449871 4.141801 -1.813625 34 6 0 2.011705 3.656202 -0.587062 35 6 0 1.690645 2.307854 -0.439302 36 1 0 1.338069 1.947804 0.519355 37 1 0 1.912487 4.325533 0.259162 38 1 0 2.697365 5.190137 -1.929520 39 1 0 2.889048 3.643660 -3.860514 40 1 0 2.304972 1.261691 -3.600398 41 1 0 2.445160 -0.554478 -1.038214 42 1 0 1.323712 -0.468133 -2.376599 43 6 0 0.625965 -1.216940 0.617046 44 6 0 2.015361 -1.672388 0.982624 45 6 0 2.918670 -0.812786 1.609212 46 6 0 4.157243 -1.290009 2.029027 47 6 0 4.501531 -2.621921 1.820846 48 6 0 3.600284 -3.481006 1.197261 49 6 0 2.357567 -3.011677 0.785551 50 1 0 1.656371 -3.684042 0.306423 51 1 0 3.863210 -4.519083 1.033405 52 1 0 5.467312 -2.989941 2.145334 53 1 0 4.852077 -0.618657 2.519029 54 1 0 2.659585 0.225426 1.776345 55 8 0 -0.323125 -1.580735 1.321043 56 1 0 -0.739507 0.441961 -1.895397 57 8 0 -2.066119 2.025425 -0.735283 58 1 0 -1.383153 -0.030959 1.540246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1563840 0.1371803 0.1105064 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2935.6431247098 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.21D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.75D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999615 -0.022924 -0.008687 -0.012997 Ang= -3.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47306523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3908 1469. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3113 2668. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -1267.99839765 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112090 -0.000030038 -0.000104329 2 6 -0.000319677 0.000075115 0.000080707 3 1 0.000088794 0.000024304 -0.000037656 4 1 0.000038206 -0.000049516 0.000032315 5 1 0.000036414 -0.000033372 0.000015215 6 6 0.000040343 -0.000068426 -0.000050230 7 1 0.000003122 0.000003866 0.000017709 8 1 0.000010015 0.000021119 0.000019928 9 1 0.000045760 -0.000006837 0.000002794 10 6 0.000201906 0.000085412 0.000031784 11 1 -0.000027657 0.000001711 0.000065667 12 1 -0.000070425 -0.000029650 -0.000008438 13 1 -0.000176317 -0.000059042 -0.000025386 14 7 0.000136030 -0.000042022 0.000163896 15 6 0.000164780 -0.000563710 -0.000293954 16 6 -0.000957949 -0.000142145 -0.000053808 17 6 -0.000182511 0.000392384 -0.000246712 18 6 0.000290111 0.000090192 0.000100553 19 6 -0.000014313 -0.000132615 -0.000219801 20 6 -0.000096552 0.000138292 0.000077682 21 6 0.000037708 0.000032885 0.000218333 22 6 0.000131925 -0.000044378 -0.000030941 23 1 -0.000186475 0.000035819 0.000194307 24 1 -0.000030587 0.000007399 -0.000021734 25 1 0.000025265 0.000029521 0.000007763 26 1 0.000004728 -0.000022984 -0.000000741 27 1 -0.000019057 -0.000119535 -0.000061729 28 7 0.001661462 0.002425708 0.000155129 29 6 -0.001264023 -0.001988431 0.001193750 30 6 0.001508694 -0.001563325 -0.000639975 31 6 -0.000909402 0.000327097 -0.000793836 32 6 -0.000135821 0.000985524 0.001030861 33 6 0.001106619 -0.000903273 -0.000039504 34 6 -0.000825713 0.000226667 -0.001468363 35 6 -0.000418937 0.000925400 0.001194444 36 1 -0.000178986 -0.000133476 0.000065544 37 1 -0.000035075 -0.000078291 0.000103356 38 1 -0.000094384 0.000004615 0.000004815 39 1 -0.000018396 -0.000034092 -0.000050507 40 1 -0.000084907 -0.000173006 0.000115190 41 1 0.000576252 0.000220920 0.000075405 42 1 -0.000085904 0.000373065 -0.000335343 43 6 0.000110182 -0.000943836 -0.000274587 44 6 0.000123653 0.000650688 -0.000087869 45 6 -0.000239002 -0.000564494 -0.000253222 46 6 0.000078603 0.000327229 0.000121304 47 6 0.000005182 -0.000056912 -0.000092656 48 6 0.000026454 -0.000016091 0.000031172 49 6 -0.000066979 -0.000154672 0.000435619 50 1 -0.000083499 0.000159521 -0.000169809 51 1 0.000024261 0.000033131 -0.000007194 52 1 0.000024009 -0.000011509 -0.000031439 53 1 0.000025621 0.000040143 -0.000046204 54 1 0.000026844 0.000086059 -0.000046691 55 8 -0.000166717 0.000054136 0.000366348 56 1 -0.000188845 -0.000053109 -0.000281426 57 8 0.000283488 0.000457836 0.000091595 58 1 -0.000070412 -0.000216970 -0.000239100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425708 RMS 0.000466444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644751 RMS 0.000265551 Search for a local minimum. Step number 49 out of a maximum of 319 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 48 49 DE= -2.08D-04 DEPred=-2.34D-04 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 1.2123D+00 1.2947D+00 Trust test= 8.92D-01 RLast= 4.32D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00005 0.00131 0.00204 0.00344 0.00350 Eigenvalues --- 0.00398 0.00440 0.00790 0.00901 0.01157 Eigenvalues --- 0.01299 0.01588 0.01663 0.01778 0.01928 Eigenvalues --- 0.02069 0.02190 0.02229 0.02259 0.02266 Eigenvalues --- 0.02274 0.02275 0.02284 0.02290 0.02294 Eigenvalues --- 0.02294 0.02298 0.02300 0.02302 0.02303 Eigenvalues --- 0.02305 0.02307 0.02307 0.02311 0.02314 Eigenvalues --- 0.02317 0.02341 0.02372 0.02448 0.03105 Eigenvalues --- 0.03706 0.04281 0.04657 0.05002 0.05477 Eigenvalues --- 0.05506 0.05523 0.05568 0.05641 0.05671 Eigenvalues --- 0.05688 0.05845 0.06256 0.06379 0.06516 Eigenvalues --- 0.06851 0.08426 0.10234 0.12477 0.13757 Eigenvalues --- 0.15151 0.15394 0.15676 0.15792 0.15867 Eigenvalues --- 0.15950 0.15971 0.15991 0.15996 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16012 Eigenvalues --- 0.16019 0.16032 0.16047 0.16132 0.16150 Eigenvalues --- 0.16291 0.17062 0.19150 0.21701 0.21943 Eigenvalues --- 0.21955 0.22000 0.22018 0.22132 0.22156 Eigenvalues --- 0.22448 0.22784 0.23335 0.23590 0.23775 Eigenvalues --- 0.24517 0.24724 0.25093 0.25872 0.27053 Eigenvalues --- 0.28446 0.28930 0.29408 0.29675 0.30238 Eigenvalues --- 0.30972 0.31520 0.33409 0.33781 0.34228 Eigenvalues --- 0.34362 0.34977 0.35044 0.35066 0.35117 Eigenvalues --- 0.35145 0.35178 0.35207 0.35222 0.35417 Eigenvalues --- 0.35538 0.35729 0.35921 0.35941 0.35960 Eigenvalues --- 0.35972 0.35980 0.35991 0.36004 0.36010 Eigenvalues --- 0.36012 0.36027 0.36037 0.36057 0.36356 Eigenvalues --- 0.36733 0.36951 0.38399 0.40610 0.41442 Eigenvalues --- 0.43550 0.43582 0.43609 0.43819 0.43871 Eigenvalues --- 0.44166 0.45877 0.46155 0.47767 0.47919 Eigenvalues --- 0.47978 0.48127 0.48303 0.48366 0.48505 Eigenvalues --- 0.48585 0.48641 0.50499 0.58334 0.58816 Eigenvalues --- 0.66357 0.90855 0.94475 Eigenvalue 1 is 5.17D-05 Eigenvector: D95 D91 D93 D94 D90 1 0.29692 0.28262 0.28105 0.27547 0.26118 D92 D85 D83 D84 D82 1 0.25960 -0.21360 -0.20346 -0.20108 -0.18719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 RFO step: Lambda=-5.40695182D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90339 -1.07084 1.59327 -0.42582 Iteration 1 RMS(Cart)= 0.15929171 RMS(Int)= 0.00369596 Iteration 2 RMS(Cart)= 0.00806693 RMS(Int)= 0.00011805 Iteration 3 RMS(Cart)= 0.00001431 RMS(Int)= 0.00011791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90203 0.00009 0.00273 -0.00280 -0.00007 2.90197 R2 2.89890 -0.00009 -0.00135 0.00167 0.00032 2.89921 R3 2.90431 -0.00006 -0.00141 -0.00096 -0.00237 2.90193 R4 2.80682 -0.00004 0.00422 -0.00592 -0.00170 2.80512 R5 2.05758 0.00007 -0.00052 0.00119 0.00067 2.05826 R6 2.06415 -0.00005 0.00050 -0.00022 0.00028 2.06443 R7 2.06390 0.00001 -0.00022 -0.00048 -0.00070 2.06320 R8 2.06524 -0.00002 -0.00002 -0.00018 -0.00020 2.06504 R9 2.06476 -0.00001 0.00033 -0.00041 -0.00008 2.06468 R10 2.06146 -0.00003 0.00015 -0.00012 0.00004 2.06150 R11 2.06433 -0.00006 0.00031 -0.00008 0.00023 2.06456 R12 2.06406 0.00000 0.00042 -0.00053 -0.00011 2.06395 R13 2.05899 -0.00018 -0.00015 -0.00074 -0.00089 2.05811 R14 2.53385 -0.00014 0.00192 -0.00346 -0.00153 2.53232 R15 1.92060 0.00031 0.00125 -0.00036 0.00089 1.92148 R16 2.93995 -0.00060 0.00482 -0.01123 -0.00641 2.93354 R17 2.32734 0.00049 0.00062 0.00044 0.00106 2.32840 R18 2.89418 -0.00003 -0.00271 -0.00095 -0.00367 2.89051 R19 2.80994 -0.00040 0.00027 -0.00337 -0.00310 2.80683 R20 2.05966 -0.00029 0.00138 -0.00340 -0.00202 2.05764 R21 2.63622 0.00001 0.00047 0.00122 0.00169 2.63791 R22 2.64018 -0.00023 0.00172 -0.00364 -0.00192 2.63826 R23 2.63181 0.00009 0.00147 -0.00326 -0.00179 2.63002 R24 2.04570 -0.00013 -0.00036 0.00142 0.00106 2.04676 R25 2.62747 -0.00016 -0.00105 0.00235 0.00130 2.62878 R26 2.04767 -0.00002 0.00007 -0.00020 -0.00014 2.04754 R27 2.63084 0.00005 0.00118 -0.00265 -0.00147 2.62936 R28 2.04719 -0.00000 0.00014 -0.00030 -0.00016 2.04703 R29 2.62775 -0.00017 -0.00058 0.00116 0.00058 2.62833 R30 2.04769 -0.00000 0.00011 -0.00022 -0.00011 2.04758 R31 2.04647 0.00009 0.00024 -0.00045 -0.00021 2.04625 R32 2.77603 0.00106 -0.00057 0.01479 0.01422 2.79025 R33 2.56572 0.00019 0.00478 -0.00361 0.00117 2.56689 R34 2.86865 -0.00061 0.00600 -0.01509 -0.00909 2.85956 R35 2.05844 -0.00051 -0.00086 -0.00003 -0.00089 2.05754 R36 2.06538 -0.00006 -0.00098 -0.00129 -0.00226 2.06312 R37 2.64250 -0.00080 0.00436 -0.01158 -0.00722 2.63529 R38 2.63175 0.00101 -0.00407 0.01277 0.00871 2.64046 R39 2.62596 0.00074 -0.00284 0.00904 0.00619 2.63214 R40 2.04965 0.00001 0.00020 -0.00084 -0.00064 2.04901 R41 2.63388 -0.00078 0.00264 -0.00946 -0.00683 2.62705 R42 2.04769 -0.00003 0.00025 -0.00062 -0.00037 2.04732 R43 2.62682 0.00076 -0.00343 0.01072 0.00729 2.63411 R44 2.04728 -0.00001 0.00006 -0.00004 0.00003 2.04730 R45 2.63409 -0.00107 0.00439 -0.01315 -0.00875 2.62533 R46 2.04749 0.00001 0.00024 -0.00050 -0.00026 2.04724 R47 2.04664 0.00007 -0.00232 0.00530 0.00297 2.04962 R48 2.84810 -0.00041 -0.00188 -0.00575 -0.00763 2.84047 R49 2.33649 -0.00016 -0.00159 0.00500 0.00341 2.33990 R50 2.63716 -0.00018 0.00049 0.00085 0.00134 2.63850 R51 2.63861 -0.00016 -0.00210 0.00458 0.00249 2.64111 R52 2.63076 -0.00029 -0.00063 -0.00146 -0.00210 2.62866 R53 2.04662 0.00004 0.00007 -0.00081 -0.00074 2.04588 R54 2.62927 0.00009 0.00187 -0.00240 -0.00054 2.62873 R55 2.04720 -0.00005 0.00011 -0.00045 -0.00034 2.04686 R56 2.63149 -0.00007 -0.00055 0.00072 0.00017 2.63166 R57 2.04707 -0.00001 0.00023 -0.00024 -0.00002 2.04706 R58 2.62809 -0.00007 0.00117 -0.00261 -0.00144 2.62665 R59 2.04718 -0.00002 -0.00009 -0.00027 -0.00036 2.04682 R60 2.04694 0.00011 -0.00065 0.00078 0.00013 2.04707 A1 1.91397 0.00001 -0.00017 0.00320 0.00302 1.91699 A2 1.93259 -0.00002 0.00068 0.00003 0.00072 1.93331 A3 1.92438 0.00001 -0.00217 0.00154 -0.00063 1.92375 A4 1.91446 -0.00000 -0.00213 -0.00154 -0.00367 1.91079 A5 1.85201 -0.00007 -0.00117 0.00249 0.00131 1.85333 A6 1.92477 0.00008 0.00486 -0.00561 -0.00075 1.92402 A7 1.93998 -0.00012 -0.00108 -0.00366 -0.00475 1.93523 A8 1.91371 0.00009 0.00173 0.00445 0.00618 1.91988 A9 1.92949 0.00002 0.00004 -0.00014 -0.00012 1.92937 A10 1.89470 -0.00000 -0.00122 -0.00070 -0.00191 1.89279 A11 1.89713 0.00003 -0.00024 0.00046 0.00022 1.89734 A12 1.88772 -0.00001 0.00079 -0.00036 0.00041 1.88813 A13 1.93895 0.00001 -0.00010 -0.00223 -0.00233 1.93661 A14 1.93858 -0.00001 0.00080 0.00085 0.00164 1.94022 A15 1.91799 -0.00006 -0.00055 0.00036 -0.00019 1.91780 A16 1.89358 0.00002 0.00060 -0.00038 0.00022 1.89379 A17 1.88588 0.00002 -0.00029 0.00130 0.00100 1.88689 A18 1.88728 0.00002 -0.00048 0.00018 -0.00030 1.88698 A19 1.93054 -0.00001 0.00076 -0.00152 -0.00076 1.92978 A20 1.91650 -0.00007 -0.00156 -0.00166 -0.00321 1.91329 A21 1.93768 -0.00005 0.00440 -0.00362 0.00078 1.93846 A22 1.88747 0.00002 -0.00207 0.00282 0.00074 1.88821 A23 1.89754 0.00004 -0.00040 -0.00015 -0.00054 1.89699 A24 1.89296 0.00008 -0.00133 0.00443 0.00310 1.89606 A25 2.20960 0.00035 0.00370 -0.00299 -0.00029 2.20931 A26 2.05693 -0.00008 0.00136 0.00407 0.00442 2.06135 A27 2.01402 -0.00026 -0.00439 0.00389 -0.00151 2.01251 A28 2.04340 -0.00099 -0.00133 -0.00880 -0.01013 2.03328 A29 2.18152 0.00031 0.00055 0.00192 0.00247 2.18399 A30 2.05802 0.00068 0.00088 0.00677 0.00765 2.06567 A31 1.98270 0.00004 0.00274 -0.00585 -0.00315 1.97955 A32 2.01693 0.00001 -0.00726 -0.00481 -0.01207 2.00486 A33 1.77444 0.00014 -0.00266 0.01351 0.01086 1.78530 A34 1.98169 -0.00012 0.00450 0.00206 0.00652 1.98821 A35 1.86124 -0.00008 0.00370 -0.00860 -0.00493 1.85632 A36 1.81751 0.00002 -0.00117 0.00590 0.00475 1.82226 A37 2.11667 0.00064 -0.00977 0.01085 0.00106 2.11773 A38 2.09663 -0.00076 0.00984 -0.01011 -0.00030 2.09633 A39 2.06704 0.00012 -0.00107 -0.00017 -0.00125 2.06579 A40 2.10823 -0.00011 0.00129 -0.00208 -0.00079 2.10743 A41 2.10020 0.00005 0.00370 -0.00434 -0.00065 2.09955 A42 2.07476 0.00006 -0.00498 0.00642 0.00143 2.07619 A43 2.10037 -0.00004 -0.00052 0.00191 0.00139 2.10176 A44 2.08539 0.00003 -0.00123 0.00025 -0.00098 2.08440 A45 2.09742 0.00000 0.00176 -0.00216 -0.00040 2.09702 A46 2.08194 0.00004 -0.00060 0.00029 -0.00032 2.08162 A47 2.10117 -0.00005 0.00313 -0.00354 -0.00040 2.10077 A48 2.10007 0.00001 -0.00253 0.00325 0.00072 2.10079 A49 2.09920 -0.00001 0.00155 -0.00313 -0.00158 2.09763 A50 2.09731 -0.00001 -0.00225 0.00385 0.00160 2.09891 A51 2.08667 0.00002 0.00071 -0.00073 -0.00002 2.08665 A52 2.10953 -0.00001 -0.00065 0.00321 0.00256 2.11210 A53 2.09793 -0.00022 0.00136 -0.00426 -0.00290 2.09503 A54 2.07571 0.00023 -0.00071 0.00104 0.00033 2.07605 A55 2.00617 0.00164 0.00133 0.01590 0.01752 2.02369 A56 2.11358 -0.00070 0.00709 -0.01964 -0.01231 2.10128 A57 2.15235 -0.00096 -0.00137 -0.00176 -0.00280 2.14955 A58 2.01436 -0.00112 0.01539 -0.04214 -0.02677 1.98759 A59 1.87873 0.00080 0.01061 -0.00066 0.01002 1.88875 A60 1.89601 -0.00026 -0.00710 0.00596 -0.00130 1.89471 A61 1.90862 0.00004 -0.01558 0.02526 0.00986 1.91848 A62 1.90153 0.00071 -0.00207 0.00822 0.00595 1.90749 A63 1.85836 -0.00010 -0.00248 0.00674 0.00421 1.86257 A64 2.06922 0.00114 -0.01833 0.04556 0.02719 2.09641 A65 2.13918 -0.00104 0.02038 -0.04710 -0.02678 2.11239 A66 2.07350 -0.00009 -0.00163 0.00190 0.00024 2.07374 A67 2.10729 0.00001 0.00194 -0.00210 -0.00017 2.10712 A68 2.08656 0.00004 -0.00208 0.00246 0.00038 2.08694 A69 2.08933 -0.00005 0.00014 -0.00035 -0.00021 2.08913 A70 2.09576 -0.00003 -0.00053 -0.00034 -0.00089 2.09487 A71 2.09157 -0.00004 0.00046 -0.00056 -0.00011 2.09146 A72 2.09580 0.00007 0.00011 0.00095 0.00105 2.09685 A73 2.08628 0.00008 -0.00111 0.00297 0.00184 2.08812 A74 2.09734 0.00004 0.00027 -0.00021 0.00006 2.09740 A75 2.09954 -0.00012 0.00087 -0.00280 -0.00193 2.09760 A76 2.09909 -0.00006 0.00173 -0.00319 -0.00146 2.09763 A77 2.09696 -0.00004 0.00012 -0.00173 -0.00162 2.09534 A78 2.08712 0.00010 -0.00183 0.00492 0.00308 2.09020 A79 2.10436 0.00010 -0.00029 0.00059 0.00027 2.10464 A80 2.09536 -0.00002 0.00286 -0.00524 -0.00244 2.09292 A81 2.08334 -0.00007 -0.00248 0.00429 0.00175 2.08509 A82 2.08297 0.00037 -0.00142 0.01023 0.00879 2.09176 A83 2.12804 -0.00009 0.00439 -0.01376 -0.00939 2.11865 A84 2.07215 -0.00028 -0.00296 0.00359 0.00061 2.07276 A85 2.11704 0.00011 -0.00313 -0.00222 -0.00539 2.11166 A86 2.07322 0.00006 0.00174 0.00769 0.00938 2.08260 A87 2.08927 -0.00017 0.00132 -0.00651 -0.00519 2.08408 A88 2.09455 0.00022 -0.00193 0.00661 0.00469 2.09924 A89 2.10009 -0.00020 -0.00125 -0.00293 -0.00419 2.09590 A90 2.08853 -0.00002 0.00317 -0.00368 -0.00051 2.08802 A91 2.09808 -0.00007 0.00058 -0.00223 -0.00166 2.09642 A92 2.08817 -0.00000 0.00093 0.00042 0.00135 2.08952 A93 2.09694 0.00007 -0.00151 0.00181 0.00030 2.09724 A94 2.09142 -0.00007 0.00111 -0.00138 -0.00027 2.09115 A95 2.09556 0.00007 -0.00242 0.00258 0.00016 2.09572 A96 2.09620 -0.00000 0.00131 -0.00121 0.00010 2.09630 A97 2.09751 -0.00003 -0.00253 0.00334 0.00082 2.09833 A98 2.09649 0.00005 0.00166 -0.00245 -0.00079 2.09570 A99 2.08917 -0.00002 0.00087 -0.00090 -0.00004 2.08914 A100 2.09544 0.00012 0.00152 -0.00000 0.00150 2.09695 A101 2.09343 -0.00013 -0.00278 0.00722 0.00438 2.09780 A102 2.09430 0.00001 0.00132 -0.00716 -0.00590 2.08840 D1 3.11132 -0.00001 0.00015 -0.02351 -0.02335 3.08796 D2 -1.07690 -0.00003 -0.00092 -0.02380 -0.02473 -1.10163 D3 1.00283 0.00002 0.00115 -0.02154 -0.02039 0.98244 D4 -1.05680 -0.00002 -0.00219 -0.02330 -0.02548 -1.08228 D5 1.03816 -0.00004 -0.00326 -0.02360 -0.02686 1.01130 D6 3.11790 0.00001 -0.00119 -0.02134 -0.02252 3.09537 D7 1.07820 0.00007 0.00295 -0.02932 -0.02637 1.05183 D8 -3.11002 0.00005 0.00188 -0.02962 -0.02775 -3.13776 D9 -1.03029 0.00010 0.00395 -0.02736 -0.02341 -1.05370 D10 -3.13467 -0.00000 0.00469 -0.00481 -0.00012 -3.13479 D11 -1.02522 0.00002 0.00592 -0.00624 -0.00032 -1.02554 D12 1.06240 0.00000 0.00548 -0.00525 0.00023 1.06263 D13 1.02256 0.00002 0.00533 -0.00592 -0.00059 1.02196 D14 3.13201 0.00005 0.00656 -0.00735 -0.00079 3.13122 D15 -1.06356 0.00003 0.00611 -0.00635 -0.00024 -1.06380 D16 -1.05642 -0.00003 0.00136 0.00012 0.00149 -1.05493 D17 1.05303 -0.00001 0.00259 -0.00130 0.00129 1.05432 D18 3.14065 -0.00002 0.00215 -0.00031 0.00184 -3.14069 D19 -3.12351 0.00003 -0.00444 -0.00002 -0.00446 -3.12797 D20 -1.04167 0.00000 -0.00751 0.00147 -0.00604 -1.04771 D21 1.05149 0.00002 -0.00738 0.00360 -0.00378 1.04771 D22 -1.00873 0.00002 -0.00562 0.00298 -0.00264 -1.01137 D23 1.07311 -0.00001 -0.00869 0.00447 -0.00422 1.06889 D24 -3.11691 0.00001 -0.00856 0.00660 -0.00196 -3.11888 D25 1.02490 -0.00002 -0.00547 0.00183 -0.00364 1.02126 D26 3.10674 -0.00005 -0.00854 0.00332 -0.00523 3.10152 D27 -1.08328 -0.00003 -0.00841 0.00545 -0.00297 -1.08625 D28 -1.06471 -0.00004 -0.01125 0.00163 -0.00955 -1.07426 D29 2.15875 -0.00006 -0.01298 -0.07565 -0.08869 2.07006 D30 -3.13611 -0.00001 -0.00919 -0.00443 -0.01357 3.13350 D31 0.08735 -0.00003 -0.01093 -0.08172 -0.09271 -0.00536 D32 1.07488 -0.00001 -0.00855 -0.00107 -0.00957 1.06532 D33 -1.98484 -0.00003 -0.01028 -0.07835 -0.08870 -2.07354 D34 -3.11511 -0.00018 0.01114 -0.04011 -0.02889 3.13918 D35 0.00223 -0.00014 0.01659 -0.04559 -0.02892 -0.02669 D36 -0.05364 -0.00015 0.01311 0.03554 0.04857 -0.00507 D37 3.06370 -0.00011 0.01857 0.03006 0.04854 3.11223 D38 1.38495 0.00003 -0.04360 -0.01801 -0.06159 1.32336 D39 -0.95030 0.00014 -0.04574 -0.00974 -0.05551 -1.00580 D40 -2.90571 0.00003 -0.03969 -0.02283 -0.06250 -2.96821 D41 -1.73415 -0.00001 -0.04865 -0.01288 -0.06151 -1.79566 D42 2.21378 0.00011 -0.05078 -0.00461 -0.05542 2.15836 D43 0.25837 -0.00000 -0.04473 -0.01769 -0.06242 0.19595 D44 0.22680 0.00019 0.06983 -0.04535 0.02451 0.25131 D45 -2.99711 0.00016 0.05490 -0.03718 0.01774 -2.97937 D46 2.57857 0.00013 0.06641 -0.05659 0.00981 2.58838 D47 -0.64534 0.00010 0.05148 -0.04841 0.00305 -0.64229 D48 -1.71327 0.00004 0.06958 -0.05363 0.01594 -1.69732 D49 1.34601 0.00002 0.05465 -0.04545 0.00918 1.35519 D50 -1.95184 -0.00016 0.07840 -0.02522 0.05302 -1.89882 D51 1.34404 0.00000 0.02246 0.01283 0.03547 1.37952 D52 1.99563 -0.00012 0.07711 -0.01336 0.06359 2.05922 D53 -0.99167 0.00005 0.02117 0.02470 0.04604 -0.94563 D54 -0.02172 0.00002 0.07122 -0.00765 0.06339 0.04167 D55 -3.00902 0.00019 0.01528 0.03041 0.04584 -2.96318 D56 3.07022 -0.00002 -0.01327 0.00276 -0.01045 3.05977 D57 -0.06910 -0.00006 -0.01543 0.00815 -0.00723 -0.07633 D58 0.00958 0.00005 0.00098 -0.00481 -0.00384 0.00574 D59 -3.12974 0.00001 -0.00118 0.00057 -0.00062 -3.13035 D60 -3.07419 -0.00002 0.01457 -0.00605 0.00858 -3.06561 D61 0.07205 0.00005 0.01419 -0.00467 0.00956 0.08161 D62 -0.01260 -0.00003 -0.00031 0.00244 0.00212 -0.01047 D63 3.13364 0.00005 -0.00070 0.00381 0.00310 3.13675 D64 -0.00091 -0.00004 -0.00120 0.00458 0.00339 0.00248 D65 3.13691 -0.00003 -0.00035 0.00373 0.00338 3.14028 D66 3.13844 0.00000 0.00092 -0.00074 0.00021 3.13865 D67 -0.00693 0.00002 0.00177 -0.00159 0.00020 -0.00673 D68 -0.00496 0.00001 0.00074 -0.00188 -0.00115 -0.00610 D69 3.13690 0.00002 0.00084 0.00097 0.00181 3.13871 D70 3.14044 -0.00001 -0.00011 -0.00103 -0.00113 3.13931 D71 -0.00089 -0.00000 -0.00001 0.00182 0.00182 0.00093 D72 0.00197 0.00002 -0.00009 -0.00046 -0.00055 0.00142 D73 -3.13714 -0.00003 -0.00201 0.00044 -0.00157 -3.13871 D74 -3.13989 0.00001 -0.00019 -0.00331 -0.00350 3.13980 D75 0.00418 -0.00004 -0.00212 -0.00241 -0.00452 -0.00033 D76 0.00694 -0.00001 -0.00011 0.00016 0.00005 0.00699 D77 -3.13924 -0.00009 0.00027 -0.00122 -0.00093 -3.14017 D78 -3.13712 0.00004 0.00180 -0.00073 0.00106 -3.13606 D79 -0.00011 -0.00004 0.00218 -0.00211 0.00008 -0.00003 D80 1.20345 0.00028 0.05995 0.04058 0.10050 1.30395 D81 -2.94304 0.00018 0.05863 0.04429 0.10266 -2.84038 D82 -0.93735 0.00035 0.05754 0.05486 0.11218 -0.82516 D83 -2.09629 0.00015 0.11756 -0.00014 0.11772 -1.97857 D84 0.04041 0.00005 0.11623 0.00356 0.11988 0.16029 D85 2.04610 0.00021 0.11515 0.01413 0.12940 2.17551 D86 3.04274 0.00011 -0.01133 -0.01240 -0.02377 3.01897 D87 -0.09003 -0.00018 -0.00686 -0.01996 -0.02684 -0.11687 D88 0.06869 0.00005 -0.07191 0.02753 -0.04436 0.02433 D89 -3.06408 -0.00023 -0.06744 0.01997 -0.04743 -3.11151 D90 -2.55432 0.00040 -0.09791 -0.02187 -0.11981 -2.67413 D91 0.64234 0.00033 -0.10628 -0.02973 -0.13601 0.50633 D92 1.60819 0.00011 -0.11069 -0.01090 -0.12160 1.48659 D93 -1.47833 0.00004 -0.11905 -0.01876 -0.13780 -1.61613 D94 -0.41647 -0.00019 -0.09811 -0.03752 -0.13562 -0.55209 D95 2.78019 -0.00026 -0.10647 -0.04538 -0.15182 2.62837 D96 -3.07437 -0.00013 -0.01530 0.00864 -0.00699 -3.08136 D97 0.07047 -0.00015 -0.01352 0.00447 -0.00932 0.06115 D98 0.01426 -0.00010 -0.00663 0.01455 0.00796 0.02222 D99 -3.12408 -0.00011 -0.00485 0.01038 0.00562 -3.11846 D100 3.07885 0.00016 0.01211 -0.00531 0.00649 3.08533 D101 -0.07978 0.00022 0.01769 -0.02931 -0.01186 -0.09165 D102 -0.00754 0.00005 0.00414 -0.01450 -0.01034 -0.01788 D103 3.11701 0.00012 0.00972 -0.03850 -0.02869 3.08832 D104 -0.01068 0.00010 0.00381 -0.00122 0.00252 -0.00816 D105 -3.14047 0.00001 0.00178 -0.00633 -0.00455 3.13817 D106 3.12765 0.00011 0.00203 0.00296 0.00486 3.13251 D107 -0.00214 0.00002 -0.00000 -0.00215 -0.00221 -0.00435 D108 0.00021 -0.00005 0.00157 -0.01230 -0.01071 -0.01051 D109 -3.13251 -0.00009 0.00053 -0.00722 -0.00667 -3.13918 D110 3.12997 0.00004 0.00360 -0.00720 -0.00363 3.12633 D111 -0.00275 0.00001 0.00256 -0.00212 0.00041 -0.00234 D112 0.00645 0.00000 -0.00404 0.01235 0.00835 0.01480 D113 -3.12927 -0.00008 -0.00523 0.01360 0.00835 -3.12092 D114 3.13916 0.00004 -0.00300 0.00728 0.00431 -3.13972 D115 0.00344 -0.00004 -0.00419 0.00853 0.00431 0.00775 D116 -0.00273 -0.00000 0.00116 0.00114 0.00225 -0.00048 D117 -3.12740 -0.00007 -0.00440 0.02507 0.02056 -3.10684 D118 3.13302 0.00008 0.00235 -0.00012 0.00224 3.13526 D119 0.00835 0.00001 -0.00322 0.02381 0.02054 0.02890 D120 1.34665 -0.00010 0.15497 -0.04418 0.11079 1.45744 D121 -1.88694 -0.00013 0.15393 -0.05747 0.09644 -1.79050 D122 -1.80347 0.00018 0.15066 -0.03696 0.11373 -1.68975 D123 1.24612 0.00015 0.14962 -0.05024 0.09937 1.34550 D124 3.05411 -0.00000 -0.00248 -0.00218 -0.00460 3.04951 D125 -0.08180 0.00001 0.00160 -0.00409 -0.00244 -0.08423 D126 0.00535 0.00002 -0.00146 0.01049 0.00901 0.01435 D127 -3.13056 0.00004 0.00262 0.00858 0.01117 -3.11939 D128 -3.06532 -0.00002 0.00815 -0.00231 0.00590 -3.05942 D129 0.08236 -0.00009 0.00400 -0.01324 -0.00924 0.07313 D130 -0.01422 -0.00004 0.00690 -0.01516 -0.00825 -0.02247 D131 3.13346 -0.00011 0.00274 -0.02609 -0.02339 3.11007 D132 0.00495 0.00001 -0.00300 -0.00016 -0.00315 0.00180 D133 -3.13656 0.00001 -0.00161 0.00066 -0.00095 -3.13750 D134 3.14089 -0.00001 -0.00707 0.00174 -0.00532 3.13557 D135 -0.00061 -0.00001 -0.00568 0.00256 -0.00312 -0.00373 D136 -0.00638 -0.00003 0.00201 -0.00555 -0.00354 -0.00993 D137 3.13783 -0.00000 0.00306 -0.00355 -0.00050 3.13733 D138 3.13512 -0.00003 0.00061 -0.00637 -0.00576 3.12937 D139 -0.00385 -0.00000 0.00166 -0.00437 -0.00271 -0.00656 D140 -0.00252 0.00001 0.00346 0.00085 0.00430 0.00178 D141 -3.14088 0.00004 0.00289 0.00472 0.00762 -3.13326 D142 3.13645 -0.00001 0.00241 -0.00114 0.00126 3.13770 D143 -0.00191 0.00002 0.00184 0.00273 0.00457 0.00266 D144 0.01284 0.00002 -0.00793 0.00957 0.00166 0.01450 D145 -3.13484 0.00010 -0.00379 0.02055 0.01675 -3.11809 D146 -3.13198 -0.00001 -0.00736 0.00571 -0.00164 -3.13362 D147 0.00353 0.00007 -0.00322 0.01669 0.01345 0.01698 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.755308 0.001800 NO RMS Displacement 0.158516 0.001200 NO Predicted change in Energy=-3.167795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208347 2.053432 2.009744 2 6 0 -1.345569 3.322642 1.955402 3 1 0 -1.341268 3.746463 0.952070 4 1 0 -1.739615 4.072160 2.645618 5 1 0 -0.317010 3.099479 2.245733 6 6 0 -2.136159 1.434517 3.411705 7 1 0 -2.739097 0.524933 3.468970 8 1 0 -1.106818 1.185766 3.680610 9 1 0 -2.518082 2.141538 4.149483 10 6 0 -3.670353 2.373654 1.665973 11 1 0 -4.283681 1.471100 1.719066 12 1 0 -4.065644 3.097057 2.382441 13 1 0 -3.754034 2.794070 0.664778 14 7 0 -1.674021 1.029450 1.077317 15 6 0 -1.559697 1.142716 -0.253030 16 6 0 -0.962722 -0.078138 -1.003342 17 6 0 -1.945105 -1.241336 -1.150142 18 6 0 -3.310981 -1.071835 -0.917231 19 6 0 -4.206531 -2.111956 -1.147672 20 6 0 -3.752874 -3.342088 -1.612534 21 6 0 -2.393779 -3.519654 -1.851953 22 6 0 -1.501786 -2.476682 -1.626060 23 1 0 -0.448571 -2.636421 -1.820338 24 1 0 -2.023261 -4.470291 -2.216716 25 1 0 -4.450388 -4.151861 -1.789041 26 1 0 -5.262131 -1.957314 -0.958489 27 1 0 -3.690374 -0.123123 -0.557919 28 7 0 0.391926 -0.487353 -0.552096 29 6 0 1.497122 -0.208964 -1.490820 30 6 0 1.893446 1.250012 -1.555102 31 6 0 2.473715 1.767082 -2.712967 32 6 0 2.908661 3.089403 -2.761686 33 6 0 2.757834 3.912678 -1.651707 34 6 0 2.158689 3.410824 -0.497514 35 6 0 1.730560 2.090008 -0.450455 36 1 0 1.236611 1.720709 0.441741 37 1 0 2.020400 4.051975 0.364724 38 1 0 3.093265 4.942197 -1.687767 39 1 0 3.360344 3.475144 -3.667736 40 1 0 2.586281 1.132091 -3.584630 41 1 0 2.353706 -0.813475 -1.197010 42 1 0 1.201097 -0.546483 -2.485999 43 6 0 0.546713 -1.219077 0.581795 44 6 0 1.901337 -1.760866 0.943459 45 6 0 2.836276 -0.969971 1.614164 46 6 0 4.042471 -1.517623 2.038573 47 6 0 4.324769 -2.857727 1.794655 48 6 0 3.391286 -3.652965 1.134668 49 6 0 2.180918 -3.111500 0.717744 50 1 0 1.452430 -3.743672 0.224670 51 1 0 3.603483 -4.698825 0.949404 52 1 0 5.265961 -3.282550 2.121956 53 1 0 4.759661 -0.896773 2.561451 54 1 0 2.622243 0.072491 1.813066 55 8 0 -0.410142 -1.459057 1.330148 56 1 0 -0.806105 0.319276 -2.004910 57 8 0 -1.911683 2.121022 -0.914226 58 1 0 -1.359505 0.144440 1.466842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1605491 0.1409202 0.1091996 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2948.5217077378 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.13D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.81D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999191 0.016589 -0.002761 0.036528 Ang= 4.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46146252. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3625. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3231 1308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 3077 2640. Error on total polarization charges = 0.02387 SCF Done: E(RB3LYP) = -1267.99751990 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476843 0.000274857 -0.000572604 2 6 0.000281372 0.000157148 0.000134371 3 1 0.000008240 0.000096708 0.000156708 4 1 -0.000115613 -0.000167091 -0.000330871 5 1 -0.000087912 -0.000087509 0.000195725 6 6 0.000151286 -0.000154137 0.000009245 7 1 -0.000110604 -0.000004983 0.000019347 8 1 -0.000012301 -0.000051069 0.000077734 9 1 0.000037047 -0.000051511 0.000022479 10 6 0.000220924 0.000413991 -0.000140187 11 1 -0.000046555 0.000073585 0.000130680 12 1 0.000155743 0.000124423 -0.000119596 13 1 -0.000102794 0.000191216 0.000019555 14 7 -0.000672984 0.000549323 0.001579721 15 6 0.000923669 0.000433820 0.000594129 16 6 -0.000092022 0.000118782 0.000672798 17 6 0.000223959 -0.000208959 -0.001647181 18 6 0.000537534 -0.000144108 0.001363170 19 6 -0.000019290 -0.000175305 -0.000922962 20 6 0.000139675 0.000738700 0.000066200 21 6 -0.000214805 0.000013609 0.000711989 22 6 0.000414353 -0.000717887 -0.000227693 23 1 0.000243063 -0.000127170 0.000253729 24 1 0.000024848 0.000014715 -0.000073971 25 1 -0.000076888 0.000038790 -0.000076514 26 1 0.000000925 0.000002072 -0.000100849 27 1 0.000032012 -0.000407793 -0.000380042 28 7 0.001454636 -0.004631752 -0.001833693 29 6 -0.000282321 0.002751407 -0.002216006 30 6 -0.003823402 0.003408889 0.001907398 31 6 0.000451720 -0.000826014 0.000209031 32 6 0.000018967 -0.001058393 -0.001471362 33 6 -0.001527607 0.001522052 0.000059007 34 6 0.001325293 -0.000259773 0.002278722 35 6 0.001013921 -0.000281157 -0.000672804 36 1 0.000431305 -0.001433168 0.001850587 37 1 -0.000047541 0.000062303 0.000092878 38 1 -0.000033069 0.000111939 -0.000001824 39 1 0.000168180 -0.000052393 -0.000139718 40 1 0.000227912 -0.000444326 0.000052496 41 1 -0.000583993 0.000280457 -0.000239798 42 1 -0.000098464 -0.000311878 -0.001198429 43 6 0.000811941 0.003099458 -0.002085379 44 6 -0.001818663 -0.002492682 0.000534808 45 6 0.001233557 0.001021852 -0.000108471 46 6 0.000040355 -0.000435027 -0.000288610 47 6 0.000008247 -0.000355026 -0.000117988 48 6 -0.000668729 -0.000272835 0.000566791 49 6 0.000410343 0.000975330 -0.000027547 50 1 0.000627112 0.000237565 0.000278063 51 1 0.000059353 -0.000010437 -0.000142310 52 1 -0.000001628 -0.000029252 -0.000079282 53 1 0.000069094 0.000106356 0.000084985 54 1 0.000135815 0.000204619 0.000336792 55 8 -0.001046485 -0.002330727 0.001307259 56 1 0.000197755 0.000013588 0.000823221 57 8 -0.000096250 0.000123719 -0.000421802 58 1 -0.000023392 0.000361087 -0.000752126 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631752 RMS 0.000927131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008720499 RMS 0.001113656 Search for a local minimum. Step number 50 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 48 50 49 DE= 8.78D-04 DEPred=-3.17D-04 R=-2.77D+00 Trust test=-2.77D+00 RLast= 5.67D-01 DXMaxT set to 6.06D-01 ITU= -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00143 0.00231 0.00334 0.00354 Eigenvalues --- 0.00401 0.00482 0.00778 0.00885 0.01227 Eigenvalues --- 0.01444 0.01584 0.01720 0.01778 0.02015 Eigenvalues --- 0.02143 0.02215 0.02234 0.02262 0.02266 Eigenvalues --- 0.02275 0.02280 0.02290 0.02292 0.02294 Eigenvalues --- 0.02297 0.02299 0.02301 0.02302 0.02303 Eigenvalues --- 0.02307 0.02307 0.02310 0.02311 0.02317 Eigenvalues --- 0.02327 0.02360 0.02371 0.02446 0.03199 Eigenvalues --- 0.03687 0.04272 0.04652 0.04921 0.05483 Eigenvalues --- 0.05526 0.05542 0.05570 0.05625 0.05685 Eigenvalues --- 0.05695 0.05888 0.06379 0.06475 0.06572 Eigenvalues --- 0.06842 0.08450 0.09979 0.12765 0.14661 Eigenvalues --- 0.15327 0.15554 0.15697 0.15841 0.15888 Eigenvalues --- 0.15950 0.15976 0.15985 0.15994 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16002 0.16004 0.16008 0.16008 0.16013 Eigenvalues --- 0.16021 0.16031 0.16081 0.16142 0.16216 Eigenvalues --- 0.16259 0.19048 0.20703 0.21752 0.21932 Eigenvalues --- 0.21959 0.22005 0.22042 0.22119 0.22280 Eigenvalues --- 0.22453 0.22890 0.23330 0.23579 0.23910 Eigenvalues --- 0.24417 0.24991 0.25603 0.26320 0.27070 Eigenvalues --- 0.28467 0.29130 0.29478 0.29667 0.30629 Eigenvalues --- 0.31425 0.32772 0.33384 0.33873 0.34226 Eigenvalues --- 0.34409 0.34976 0.35043 0.35068 0.35124 Eigenvalues --- 0.35148 0.35182 0.35206 0.35228 0.35403 Eigenvalues --- 0.35526 0.35824 0.35925 0.35955 0.35961 Eigenvalues --- 0.35973 0.35980 0.35991 0.36004 0.36010 Eigenvalues --- 0.36013 0.36027 0.36037 0.36056 0.36461 Eigenvalues --- 0.36745 0.37027 0.38401 0.40600 0.41452 Eigenvalues --- 0.43568 0.43573 0.43613 0.43817 0.44034 Eigenvalues --- 0.44179 0.45522 0.46070 0.47769 0.47944 Eigenvalues --- 0.48045 0.48139 0.48247 0.48368 0.48490 Eigenvalues --- 0.48591 0.48631 0.50511 0.58277 0.59426 Eigenvalues --- 0.68235 0.90864 0.94418 RFO step: Lambda=-2.24265439D-04 EMin= 6.34868589D-04 Quartic linear search produced a step of -0.85214. Iteration 1 RMS(Cart)= 0.14933695 RMS(Int)= 0.00569987 Iteration 2 RMS(Cart)= 0.01603623 RMS(Int)= 0.00011450 Iteration 3 RMS(Cart)= 0.00020683 RMS(Int)= 0.00007143 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90197 0.00016 0.00006 0.00056 0.00062 2.90258 R2 2.89921 -0.00010 -0.00027 -0.00156 -0.00183 2.89739 R3 2.90193 0.00077 0.00202 -0.00186 0.00016 2.90209 R4 2.80512 0.00064 0.00145 -0.00117 0.00028 2.80540 R5 2.05826 0.00006 -0.00057 -0.00001 -0.00058 2.05767 R6 2.06443 -0.00019 -0.00024 -0.00078 -0.00102 2.06341 R7 2.06320 0.00019 0.00060 -0.00029 0.00030 2.06351 R8 2.06504 -0.00002 0.00017 -0.00061 -0.00045 2.06460 R9 2.06468 0.00008 0.00007 -0.00068 -0.00061 2.06407 R10 2.06150 -0.00006 -0.00003 -0.00037 -0.00041 2.06109 R11 2.06456 -0.00014 -0.00020 -0.00085 -0.00105 2.06351 R12 2.06395 0.00001 0.00009 -0.00038 -0.00029 2.06366 R13 2.05811 -0.00009 0.00076 -0.00131 -0.00055 2.05755 R14 2.53232 0.00118 0.00131 -0.00064 0.00067 2.53299 R15 1.92148 0.00015 -0.00076 0.00228 0.00152 1.92301 R16 2.93354 0.00226 0.00546 -0.00437 0.00110 2.93464 R17 2.32840 -0.00020 -0.00090 -0.00003 -0.00093 2.32746 R18 2.89051 0.00124 0.00313 -0.00175 0.00138 2.89189 R19 2.80683 0.00153 0.00264 -0.00477 -0.00213 2.80471 R20 2.05764 0.00052 0.00172 0.00028 0.00200 2.05964 R21 2.63791 -0.00038 -0.00144 -0.00073 -0.00217 2.63574 R22 2.63826 0.00035 0.00164 -0.00203 -0.00039 2.63786 R23 2.63002 0.00060 0.00153 -0.00019 0.00133 2.63136 R24 2.04676 -0.00053 -0.00090 -0.00097 -0.00187 2.04489 R25 2.62878 -0.00056 -0.00111 -0.00185 -0.00296 2.62582 R26 2.04754 0.00005 0.00012 -0.00055 -0.00043 2.04711 R27 2.62936 0.00052 0.00126 -0.00058 0.00068 2.63004 R28 2.04703 0.00006 0.00014 -0.00041 -0.00027 2.04676 R29 2.62833 -0.00027 -0.00050 -0.00180 -0.00230 2.62603 R30 2.04758 0.00002 0.00009 -0.00040 -0.00031 2.04728 R31 2.04625 0.00021 0.00018 -0.00052 -0.00034 2.04591 R32 2.79025 -0.00302 -0.01212 -0.00014 -0.01226 2.77799 R33 2.56689 0.00007 -0.00100 0.00267 0.00168 2.56857 R34 2.85956 0.00390 0.00775 -0.00375 0.00400 2.86356 R35 2.05754 0.00006 0.00076 -0.00184 -0.00108 2.05646 R36 2.06312 0.00042 0.00193 0.00073 0.00266 2.06578 R37 2.63529 0.00064 0.00615 -0.00315 0.00299 2.63828 R38 2.64046 -0.00057 -0.00742 0.00231 -0.00511 2.63535 R39 2.63214 -0.00096 -0.00527 0.00137 -0.00390 2.62824 R40 2.04901 0.00043 0.00055 -0.00016 0.00039 2.04940 R41 2.62705 0.00088 0.00582 -0.00348 0.00234 2.62939 R42 2.04732 0.00006 0.00031 -0.00056 -0.00025 2.04707 R43 2.63411 -0.00169 -0.00621 0.00142 -0.00479 2.62933 R44 2.04730 0.00003 -0.00002 -0.00050 -0.00052 2.04678 R45 2.62533 0.00183 0.00746 -0.00457 0.00289 2.62823 R46 2.04724 0.00010 0.00022 -0.00030 -0.00008 2.04715 R47 2.04962 -0.00193 -0.00253 -0.00042 -0.00296 2.04666 R48 2.84047 0.00109 0.00650 -0.00342 0.00308 2.84355 R49 2.33990 -0.00189 -0.00291 -0.00215 -0.00506 2.33484 R50 2.63850 -0.00078 -0.00114 -0.00181 -0.00295 2.63555 R51 2.64111 -0.00109 -0.00212 -0.00133 -0.00346 2.63765 R52 2.62866 0.00052 0.00179 -0.00231 -0.00052 2.62814 R53 2.04588 0.00037 0.00063 -0.00018 0.00045 2.04633 R54 2.62873 0.00036 0.00046 -0.00016 0.00030 2.62903 R55 2.04686 0.00003 0.00029 -0.00072 -0.00043 2.04643 R56 2.63166 -0.00018 -0.00014 -0.00127 -0.00141 2.63025 R57 2.04706 0.00001 0.00002 -0.00045 -0.00043 2.04663 R58 2.62665 0.00055 0.00123 -0.00117 0.00005 2.62671 R59 2.04682 0.00009 0.00030 -0.00055 -0.00025 2.04658 R60 2.04707 0.00009 -0.00011 -0.00025 -0.00036 2.04671 A1 1.91699 -0.00004 -0.00257 -0.00255 -0.00511 1.91188 A2 1.93331 -0.00025 -0.00061 -0.00008 -0.00071 1.93260 A3 1.92375 0.00022 0.00054 0.00558 0.00611 1.92986 A4 1.91079 0.00020 0.00312 -0.00079 0.00233 1.91313 A5 1.85333 -0.00034 -0.00112 -0.00278 -0.00389 1.84944 A6 1.92402 0.00022 0.00064 0.00046 0.00110 1.92512 A7 1.93523 0.00030 0.00404 -0.00296 0.00108 1.93631 A8 1.91988 -0.00054 -0.00526 0.00178 -0.00348 1.91640 A9 1.92937 0.00022 0.00010 0.00012 0.00023 1.92960 A10 1.89279 0.00011 0.00162 0.00040 0.00202 1.89482 A11 1.89734 -0.00013 -0.00018 0.00061 0.00043 1.89778 A12 1.88813 0.00005 -0.00035 0.00011 -0.00024 1.88789 A13 1.93661 0.00019 0.00199 -0.00016 0.00183 1.93844 A14 1.94022 -0.00010 -0.00140 -0.00099 -0.00239 1.93784 A15 1.91780 -0.00006 0.00016 -0.00027 -0.00011 1.91770 A16 1.89379 -0.00003 -0.00018 0.00045 0.00027 1.89406 A17 1.88689 -0.00004 -0.00086 0.00066 -0.00019 1.88669 A18 1.88698 0.00002 0.00025 0.00037 0.00062 1.88760 A19 1.92978 -0.00003 0.00065 -0.00004 0.00061 1.93039 A20 1.91329 0.00028 0.00274 -0.00084 0.00190 1.91519 A21 1.93846 0.00013 -0.00066 -0.00179 -0.00245 1.93601 A22 1.88821 -0.00015 -0.00063 0.00022 -0.00041 1.88780 A23 1.89699 -0.00001 0.00046 0.00123 0.00170 1.89869 A24 1.89606 -0.00023 -0.00264 0.00129 -0.00134 1.89471 A25 2.20931 0.00101 0.00025 0.00456 0.00414 2.21345 A26 2.06135 -0.00071 -0.00377 -0.00153 -0.00597 2.05538 A27 2.01251 -0.00030 0.00128 -0.00310 -0.00249 2.01003 A28 2.03328 0.00167 0.00863 -0.00756 0.00107 2.03435 A29 2.18399 -0.00095 -0.00211 0.00235 0.00024 2.18423 A30 2.06567 -0.00072 -0.00652 0.00526 -0.00126 2.06441 A31 1.97955 0.00012 0.00268 -0.00134 0.00132 1.98087 A32 2.00486 0.00211 0.01029 0.00476 0.01504 2.01990 A33 1.78530 -0.00070 -0.00925 0.00396 -0.00528 1.78002 A34 1.98821 -0.00124 -0.00555 0.00050 -0.00508 1.98313 A35 1.85632 0.00003 0.00420 -0.00520 -0.00103 1.85529 A36 1.82226 -0.00052 -0.00405 -0.00358 -0.00765 1.81461 A37 2.11773 0.00011 -0.00091 0.00085 -0.00005 2.11768 A38 2.09633 -0.00033 0.00025 -0.00286 -0.00259 2.09373 A39 2.06579 0.00019 0.00106 0.00108 0.00213 2.06792 A40 2.10743 0.00011 0.00068 -0.00071 -0.00005 2.10738 A41 2.09955 0.00010 0.00056 -0.00074 -0.00018 2.09937 A42 2.07619 -0.00021 -0.00122 0.00146 0.00024 2.07644 A43 2.10176 -0.00022 -0.00118 -0.00048 -0.00168 2.10008 A44 2.08440 0.00019 0.00084 0.00046 0.00130 2.08570 A45 2.09702 0.00003 0.00034 0.00003 0.00038 2.09740 A46 2.08162 0.00005 0.00027 0.00054 0.00080 2.08243 A47 2.10077 -0.00007 0.00034 -0.00077 -0.00042 2.10035 A48 2.10079 0.00002 -0.00061 0.00023 -0.00038 2.10041 A49 2.09763 0.00025 0.00134 0.00013 0.00147 2.09910 A50 2.09891 -0.00020 -0.00136 -0.00048 -0.00184 2.09707 A51 2.08665 -0.00005 0.00002 0.00035 0.00037 2.08702 A52 2.11210 -0.00038 -0.00219 -0.00061 -0.00280 2.10929 A53 2.09503 0.00009 0.00247 -0.00235 0.00013 2.09516 A54 2.07605 0.00029 -0.00028 0.00294 0.00266 2.07871 A55 2.02369 -0.00157 -0.01493 0.00968 -0.00525 2.01844 A56 2.10128 0.00565 0.01049 0.00082 0.01132 2.11259 A57 2.14955 -0.00413 0.00239 -0.01040 -0.00799 2.14156 A58 1.98759 0.00872 0.02281 -0.00687 0.01594 2.00353 A59 1.88875 -0.00256 -0.00854 0.01026 0.00159 1.89034 A60 1.89471 -0.00371 0.00111 -0.01406 -0.01286 1.88185 A61 1.91848 -0.00246 -0.00840 0.00886 0.00035 1.91883 A62 1.90749 -0.00137 -0.00507 -0.00009 -0.00498 1.90251 A63 1.86257 0.00092 -0.00359 0.00227 -0.00128 1.86129 A64 2.09641 -0.00608 -0.02317 0.00586 -0.01728 2.07913 A65 2.11239 0.00708 0.02282 -0.00492 0.01794 2.13034 A66 2.07374 -0.00101 -0.00020 -0.00063 -0.00081 2.07293 A67 2.10712 0.00059 0.00014 0.00020 0.00033 2.10745 A68 2.08694 -0.00015 -0.00032 0.00048 0.00017 2.08711 A69 2.08913 -0.00045 0.00018 -0.00068 -0.00050 2.08863 A70 2.09487 0.00042 0.00076 -0.00023 0.00054 2.09540 A71 2.09146 -0.00040 0.00009 -0.00070 -0.00060 2.09086 A72 2.09685 -0.00001 -0.00090 0.00096 0.00007 2.09692 A73 2.08812 -0.00061 -0.00157 0.00041 -0.00114 2.08697 A74 2.09740 0.00040 -0.00005 0.00079 0.00073 2.09813 A75 2.09760 0.00021 0.00165 -0.00119 0.00045 2.09805 A76 2.09763 0.00027 0.00125 -0.00034 0.00091 2.09854 A77 2.09534 -0.00019 0.00138 -0.00028 0.00109 2.09642 A78 2.09020 -0.00007 -0.00263 0.00066 -0.00198 2.08822 A79 2.10464 0.00035 -0.00023 0.00060 0.00035 2.10499 A80 2.09292 0.00023 0.00208 -0.00086 0.00120 2.09412 A81 2.08509 -0.00056 -0.00149 0.00039 -0.00112 2.08397 A82 2.09176 -0.00410 -0.00749 -0.00153 -0.00903 2.08273 A83 2.11865 0.00456 0.00800 0.00332 0.01131 2.12996 A84 2.07276 -0.00047 -0.00052 -0.00174 -0.00227 2.07050 A85 2.11166 -0.00036 0.00459 0.00335 0.00795 2.11961 A86 2.08260 -0.00054 -0.00799 -0.00160 -0.00958 2.07302 A87 2.08408 0.00093 0.00443 -0.00196 0.00247 2.08655 A88 2.09924 -0.00067 -0.00400 0.00208 -0.00191 2.09733 A89 2.09590 0.00036 0.00357 -0.00299 0.00058 2.09648 A90 2.08802 0.00031 0.00043 0.00090 0.00134 2.08936 A91 2.09642 0.00022 0.00141 -0.00082 0.00060 2.09702 A92 2.08952 -0.00025 -0.00115 0.00028 -0.00087 2.08865 A93 2.09724 0.00003 -0.00026 0.00053 0.00028 2.09752 A94 2.09115 -0.00021 0.00023 -0.00029 -0.00006 2.09110 A95 2.09572 0.00018 -0.00014 0.00072 0.00058 2.09630 A96 2.09630 0.00002 -0.00009 -0.00043 -0.00052 2.09578 A97 2.09833 -0.00011 -0.00069 -0.00032 -0.00101 2.09731 A98 2.09570 0.00018 0.00068 0.00064 0.00131 2.09701 A99 2.08914 -0.00007 0.00003 -0.00033 -0.00030 2.08884 A100 2.09695 -0.00016 -0.00128 0.00118 -0.00009 2.09686 A101 2.09780 -0.00043 -0.00373 -0.00226 -0.00598 2.09182 A102 2.08840 0.00058 0.00503 0.00107 0.00611 2.09450 D1 3.08796 -0.00001 0.01990 0.00980 0.02969 3.11765 D2 -1.10163 -0.00003 0.02107 0.00956 0.03063 -1.07100 D3 0.98244 -0.00018 0.01738 0.01090 0.02827 1.01071 D4 -1.08228 0.00005 0.02171 0.00708 0.02879 -1.05350 D5 1.01130 0.00002 0.02289 0.00684 0.02973 1.04104 D6 3.09537 -0.00012 0.01919 0.00818 0.02737 3.12275 D7 1.05183 0.00031 0.02247 0.01141 0.03388 1.08571 D8 -3.13776 0.00028 0.02364 0.01118 0.03483 -3.10294 D9 -1.05370 0.00013 0.01995 0.01252 0.03247 -1.02123 D10 -3.13479 -0.00008 0.00010 -0.00392 -0.00382 -3.13862 D11 -1.02554 -0.00005 0.00027 -0.00412 -0.00386 -1.02940 D12 1.06263 -0.00012 -0.00020 -0.00447 -0.00467 1.05796 D13 1.02196 0.00014 0.00051 -0.00168 -0.00118 1.02079 D14 3.13122 0.00016 0.00067 -0.00188 -0.00121 3.13001 D15 -1.06380 0.00010 0.00020 -0.00223 -0.00203 -1.06583 D16 -1.05493 -0.00004 -0.00127 -0.00024 -0.00150 -1.05644 D17 1.05432 -0.00001 -0.00110 -0.00045 -0.00154 1.05279 D18 -3.14069 -0.00008 -0.00157 -0.00079 -0.00235 3.14014 D19 -3.12797 0.00012 0.00380 -0.00031 0.00349 -3.12448 D20 -1.04771 0.00010 0.00515 -0.00058 0.00456 -1.04315 D21 1.04771 0.00007 0.00322 -0.00065 0.00257 1.05028 D22 -1.01137 0.00004 0.00225 -0.00406 -0.00181 -1.01318 D23 1.06889 0.00001 0.00360 -0.00434 -0.00074 1.06815 D24 -3.11888 -0.00001 0.00167 -0.00440 -0.00273 -3.12161 D25 1.02126 -0.00013 0.00310 -0.00763 -0.00452 1.01674 D26 3.10152 -0.00016 0.00445 -0.00790 -0.00345 3.09807 D27 -1.08625 -0.00018 0.00253 -0.00797 -0.00544 -1.09169 D28 -1.07426 -0.00010 0.00814 -0.02667 -0.01853 -1.09279 D29 2.07006 0.00033 0.07557 0.00822 0.08378 2.15384 D30 3.13350 0.00003 0.01156 -0.02500 -0.01343 3.12008 D31 -0.00536 0.00047 0.07900 0.00989 0.08888 0.08352 D32 1.06532 -0.00013 0.00815 -0.02271 -0.01454 1.05078 D33 -2.07354 0.00031 0.07559 0.01219 0.08777 -1.98577 D34 3.13918 0.00050 0.02461 0.00381 0.02841 -3.11559 D35 -0.02669 0.00011 0.02464 0.00635 0.03098 0.00429 D36 -0.00507 0.00007 -0.04139 -0.03023 -0.07161 -0.07668 D37 3.11223 -0.00032 -0.04136 -0.02770 -0.06904 3.04319 D38 1.32336 0.00007 0.05249 0.02917 0.08166 1.40502 D39 -1.00580 -0.00037 0.04730 0.02489 0.07219 -0.93362 D40 -2.96821 -0.00024 0.05326 0.02475 0.07801 -2.89020 D41 -1.79566 0.00044 0.05242 0.02684 0.07926 -1.71640 D42 2.15836 -0.00001 0.04723 0.02256 0.06979 2.22814 D43 0.19595 0.00012 0.05319 0.02242 0.07561 0.27156 D44 0.25131 -0.00093 -0.02088 0.03497 0.01409 0.26540 D45 -2.97937 -0.00119 -0.01512 0.02265 0.00754 -2.97182 D46 2.58838 0.00110 -0.00836 0.04124 0.03286 2.62124 D47 -0.64229 0.00084 -0.00260 0.02893 0.02632 -0.61598 D48 -1.69732 -0.00017 -0.01359 0.03393 0.02034 -1.67698 D49 1.35519 -0.00043 -0.00782 0.02161 0.01380 1.36899 D50 -1.89882 -0.00067 -0.04518 0.00363 -0.04157 -1.94039 D51 1.37952 0.00009 -0.03023 0.00374 -0.02643 1.35309 D52 2.05922 -0.00176 -0.05419 0.00018 -0.05405 2.00517 D53 -0.94563 -0.00100 -0.03923 0.00028 -0.03891 -0.98454 D54 0.04167 -0.00085 -0.05402 0.00838 -0.04569 -0.00402 D55 -2.96318 -0.00009 -0.03906 0.00849 -0.03055 -2.99373 D56 3.05977 0.00000 0.00890 -0.00227 0.00663 3.06640 D57 -0.07633 -0.00017 0.00616 -0.00580 0.00036 -0.07597 D58 0.00574 0.00028 0.00327 0.01003 0.01331 0.01906 D59 -3.13035 0.00011 0.00053 0.00650 0.00704 -3.12331 D60 -3.06561 0.00004 -0.00731 0.00490 -0.00241 -3.06802 D61 0.08161 -0.00003 -0.00815 0.00763 -0.00051 0.08110 D62 -0.01047 -0.00022 -0.00181 -0.00706 -0.00887 -0.01934 D63 3.13675 -0.00028 -0.00264 -0.00433 -0.00697 3.12977 D64 0.00248 -0.00017 -0.00289 -0.00641 -0.00929 -0.00681 D65 3.14028 -0.00014 -0.00288 -0.00394 -0.00681 3.13347 D66 3.13865 0.00000 -0.00018 -0.00293 -0.00310 3.13555 D67 -0.00673 0.00003 -0.00017 -0.00046 -0.00062 -0.00735 D68 -0.00610 -0.00001 0.00098 -0.00043 0.00055 -0.00555 D69 3.13871 0.00000 -0.00154 0.00141 -0.00013 3.13858 D70 3.13931 -0.00004 0.00096 -0.00292 -0.00195 3.13736 D71 0.00093 -0.00003 -0.00155 -0.00108 -0.00263 -0.00170 D72 0.00142 0.00007 0.00047 0.00340 0.00387 0.00529 D73 -3.13871 0.00008 0.00134 0.00142 0.00275 -3.13596 D74 3.13980 0.00006 0.00298 0.00156 0.00454 -3.13884 D75 -0.00033 0.00007 0.00385 -0.00042 0.00343 0.00309 D76 0.00699 0.00004 -0.00004 0.00041 0.00036 0.00735 D77 -3.14017 0.00011 0.00079 -0.00231 -0.00152 3.14149 D78 -3.13606 0.00003 -0.00090 0.00237 0.00147 -3.13459 D79 -0.00003 0.00010 -0.00007 -0.00035 -0.00041 -0.00045 D80 1.30395 0.00016 -0.08564 -0.01379 -0.09952 1.20443 D81 -2.84038 0.00098 -0.08748 0.00052 -0.08694 -2.92732 D82 -0.82516 -0.00123 -0.09560 0.00123 -0.09430 -0.91946 D83 -1.97857 0.00022 -0.10031 -0.01287 -0.11327 -2.09184 D84 0.16029 0.00105 -0.10215 0.00144 -0.10068 0.05960 D85 2.17551 -0.00117 -0.11027 0.00216 -0.10804 2.06746 D86 3.01897 -0.00028 0.02025 -0.01152 0.00880 3.02777 D87 -0.11687 -0.00051 0.02287 -0.02178 0.00112 -0.11575 D88 0.02433 0.00025 0.03780 -0.01311 0.02466 0.04899 D89 -3.11151 0.00003 0.04042 -0.02337 0.01698 -3.09454 D90 -2.67413 0.00059 0.10210 0.11839 0.22053 -2.45361 D91 0.50633 0.00099 0.11590 0.10900 0.22493 0.73126 D92 1.48659 -0.00034 0.10362 0.10329 0.20686 1.69345 D93 -1.61613 0.00005 0.11742 0.09389 0.21126 -1.40486 D94 -0.55209 0.00076 0.11557 0.09550 0.21109 -0.34100 D95 2.62837 0.00116 0.12937 0.08611 0.21549 2.84386 D96 -3.08136 -0.00016 0.00596 -0.01249 -0.00638 -3.08774 D97 0.06115 -0.00006 0.00794 -0.01559 -0.00751 0.05364 D98 0.02222 -0.00037 -0.00678 -0.00340 -0.01020 0.01201 D99 -3.11846 -0.00027 -0.00479 -0.00650 -0.01134 -3.12980 D100 3.08533 -0.00017 -0.00553 0.01046 0.00509 3.09042 D101 -0.09165 0.00039 0.01011 0.01453 0.02476 -0.06689 D102 -0.01788 0.00034 0.00881 0.00104 0.00984 -0.00804 D103 3.08832 0.00090 0.02445 0.00512 0.02951 3.11783 D104 -0.00816 0.00009 -0.00215 0.00552 0.00341 -0.00476 D105 3.13817 0.00017 0.00387 -0.00110 0.00278 3.14094 D106 3.13251 -0.00001 -0.00414 0.00862 0.00454 3.13705 D107 -0.00435 0.00007 0.00188 0.00200 0.00391 -0.00043 D108 -0.01051 0.00021 0.00913 -0.00522 0.00390 -0.00661 D109 -3.13918 0.00001 0.00568 -0.00612 -0.00045 -3.13963 D110 3.12633 0.00013 0.00310 0.00142 0.00453 3.13086 D111 -0.00234 -0.00007 -0.00035 0.00052 0.00017 -0.00216 D112 0.01480 -0.00025 -0.00711 0.00288 -0.00425 0.01055 D113 -3.12092 -0.00034 -0.00711 -0.00318 -0.01029 -3.13122 D114 -3.13972 -0.00004 -0.00367 0.00380 0.00011 -3.13961 D115 0.00775 -0.00014 -0.00367 -0.00227 -0.00594 0.00181 D116 -0.00048 -0.00003 -0.00192 -0.00080 -0.00270 -0.00318 D117 -3.10684 -0.00060 -0.01752 -0.00483 -0.02230 -3.12914 D118 3.13526 0.00006 -0.00190 0.00524 0.00333 3.13859 D119 0.02890 -0.00051 -0.01751 0.00121 -0.01628 0.01262 D120 1.45744 -0.00050 -0.09441 0.02633 -0.06807 1.38937 D121 -1.79050 -0.00006 -0.08218 0.02395 -0.05820 -1.84870 D122 -1.68975 -0.00027 -0.09691 0.03634 -0.06060 -1.75035 D123 1.34550 0.00017 -0.08468 0.03395 -0.05074 1.29476 D124 3.04951 0.00018 0.00392 0.00137 0.00528 3.05479 D125 -0.08423 0.00009 0.00208 0.00198 0.00405 -0.08018 D126 0.01435 -0.00018 -0.00767 0.00373 -0.00394 0.01041 D127 -3.11939 -0.00026 -0.00952 0.00434 -0.00517 -3.12456 D128 -3.05942 -0.00012 -0.00503 -0.00478 -0.00981 -3.06922 D129 0.07313 0.00004 0.00787 -0.00604 0.00183 0.07496 D130 -0.02247 0.00024 0.00703 -0.00680 0.00022 -0.02225 D131 3.11007 0.00040 0.01993 -0.00806 0.01186 3.12193 D132 0.00180 0.00002 0.00268 0.00060 0.00329 0.00509 D133 -3.13750 -0.00001 0.00081 0.00069 0.00150 -3.13600 D134 3.13557 0.00010 0.00453 -0.00003 0.00451 3.14009 D135 -0.00373 0.00007 0.00266 0.00006 0.00272 -0.00100 D136 -0.00993 0.00009 0.00302 -0.00192 0.00111 -0.00882 D137 3.13733 0.00001 0.00043 -0.00127 -0.00085 3.13648 D138 3.12937 0.00012 0.00490 -0.00201 0.00290 3.13227 D139 -0.00656 0.00004 0.00231 -0.00136 0.00095 -0.00561 D140 0.00178 -0.00003 -0.00367 -0.00115 -0.00482 -0.00304 D141 -3.13326 -0.00014 -0.00649 0.00175 -0.00474 -3.13801 D142 3.13770 0.00005 -0.00107 -0.00179 -0.00286 3.13485 D143 0.00266 -0.00005 -0.00390 0.00111 -0.00279 -0.00012 D144 0.01450 -0.00014 -0.00142 0.00555 0.00413 0.01863 D145 -3.11809 -0.00030 -0.01427 0.00682 -0.00746 -3.12555 D146 -3.13362 -0.00004 0.00140 0.00267 0.00406 -3.12955 D147 0.01698 -0.00019 -0.01146 0.00394 -0.00753 0.00945 Item Value Threshold Converged? Maximum Force 0.008720 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.751278 0.001800 NO RMS Displacement 0.160026 0.001200 NO Predicted change in Energy=-1.831480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379987 1.744506 2.177452 2 6 0 -1.715632 3.129378 2.177215 3 1 0 -1.815821 3.608939 1.204781 4 1 0 -2.186916 3.765853 2.928920 5 1 0 -0.654129 3.045479 2.419192 6 6 0 -2.190578 1.085037 3.548590 7 1 0 -2.652107 0.095130 3.575340 8 1 0 -1.130510 0.980267 3.790059 9 1 0 -2.656344 1.697063 4.321945 10 6 0 -3.878866 1.860599 1.863880 11 1 0 -4.352475 0.876850 1.881631 12 1 0 -4.365352 2.486230 2.615195 13 1 0 -4.037662 2.308597 0.884295 14 7 0 -1.716784 0.847590 1.197859 15 6 0 -1.652633 1.016025 -0.130369 16 6 0 -0.924984 -0.093920 -0.936707 17 6 0 -1.794254 -1.325323 -1.201094 18 6 0 -3.177796 -1.287071 -1.028658 19 6 0 -3.966781 -2.386290 -1.357514 20 6 0 -3.385135 -3.538666 -1.871802 21 6 0 -2.006919 -3.580243 -2.060952 22 6 0 -1.221351 -2.482046 -1.732414 23 1 0 -0.151135 -2.534997 -1.887227 24 1 0 -1.539803 -4.469891 -2.465951 25 1 0 -3.998280 -4.394829 -2.125069 26 1 0 -5.038625 -2.337361 -1.208334 27 1 0 -3.654315 -0.398844 -0.635032 28 7 0 0.450002 -0.422434 -0.484709 29 6 0 1.530976 -0.036431 -1.403157 30 6 0 1.748902 1.457248 -1.536025 31 6 0 2.041478 1.992211 -2.791952 32 6 0 2.310460 3.348478 -2.942025 33 6 0 2.284572 4.190794 -1.834837 34 6 0 1.980605 3.668464 -0.581556 35 6 0 1.716641 2.310965 -0.433780 36 1 0 1.470116 1.920801 0.546010 37 1 0 1.948546 4.318007 0.284828 38 1 0 2.491869 5.247723 -1.949099 39 1 0 2.536231 3.747101 -3.923649 40 1 0 2.059216 1.342166 -3.659856 41 1 0 2.449171 -0.517444 -1.071799 42 1 0 1.297822 -0.451125 -2.387369 43 6 0 0.661007 -1.192131 0.615538 44 6 0 2.061774 -1.624217 0.955244 45 6 0 2.953547 -0.763813 1.595211 46 6 0 4.206008 -1.222242 1.989392 47 6 0 4.577609 -2.539843 1.741716 48 6 0 3.688060 -3.402075 1.107241 49 6 0 2.430297 -2.950598 0.724772 50 1 0 1.734641 -3.627783 0.244633 51 1 0 3.970380 -4.429752 0.914712 52 1 0 5.554910 -2.894836 2.044725 53 1 0 4.890138 -0.548661 2.490374 54 1 0 2.671131 0.262736 1.792815 55 8 0 -0.264013 -1.549897 1.352365 56 1 0 -0.776191 0.388586 -1.902604 57 8 0 -2.140954 1.962152 -0.749503 58 1 0 -1.339426 -0.032923 1.541126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1564844 0.1386384 0.1107156 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2939.2992142150 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.01D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 7.15D-07 NBFU= 973 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999904 0.002456 -0.008608 -0.010537 Ang= 1.58 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998771 -0.014451 -0.006074 -0.047028 Ang= -5.68 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47449587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2960 595. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3247 1457. Error on total polarization charges = 0.02382 SCF Done: E(RB3LYP) = -1267.99833347 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000551679 0.000317558 -0.000619621 2 6 0.000689203 -0.000890114 -0.000358785 3 1 0.000235398 0.000000978 0.000380902 4 1 0.000044303 0.000165316 -0.000171742 5 1 0.000066509 -0.000134520 0.000100505 6 6 -0.000281331 0.000075727 -0.000066559 7 1 -0.000119562 -0.000029437 -0.000177020 8 1 -0.000219586 -0.000140832 0.000063873 9 1 -0.000102011 0.000061546 -0.000031716 10 6 0.000048476 0.000416846 0.000237532 11 1 0.000054479 -0.000019935 -0.000196705 12 1 -0.000009067 0.000199177 -0.000013642 13 1 0.000240322 0.000155560 -0.000113407 14 7 -0.000113955 0.000311614 0.000048904 15 6 -0.000985261 -0.000006463 0.000312832 16 6 0.001348553 -0.000778979 0.001012314 17 6 0.000698352 0.000072379 -0.000083302 18 6 -0.000588960 0.000085106 0.000172928 19 6 0.000077370 0.000345239 0.000141945 20 6 0.000200898 -0.000132575 -0.000377462 21 6 0.000020100 -0.000387330 -0.000340810 22 6 -0.000258868 -0.000406138 -0.000223013 23 1 0.000148788 -0.000198892 -0.000068988 24 1 0.000036100 -0.000141312 -0.000081855 25 1 0.000032819 -0.000061599 -0.000160140 26 1 0.000014912 0.000169982 -0.000077576 27 1 -0.000059505 0.000287469 0.000051695 28 7 -0.003641521 -0.000221342 -0.001563438 29 6 0.003022919 0.000014729 -0.000877257 30 6 0.000624582 -0.000213792 0.000248008 31 6 -0.000228181 -0.000215914 -0.000343979 32 6 -0.000005201 -0.000272676 0.000588526 33 6 0.000443449 0.000245664 0.000239317 34 6 -0.000615592 0.000066053 0.000211373 35 6 -0.000334291 0.000373047 -0.000302343 36 1 0.000126204 0.000052978 0.000143619 37 1 -0.000036942 0.000097433 0.000134817 38 1 0.000060931 0.000156311 0.000136159 39 1 0.000188110 -0.000001042 0.000046014 40 1 0.000082580 0.000037251 -0.000082391 41 1 -0.000303383 0.000587790 -0.000189163 42 1 -0.000016324 -0.000680560 0.000727037 43 6 0.000672375 0.000926262 0.002235988 44 6 -0.000777169 -0.001046029 -0.000820173 45 6 0.000332879 0.001073131 0.000362765 46 6 -0.000240149 -0.000348264 0.000003847 47 6 -0.000126805 -0.000340181 0.000179791 48 6 -0.000370177 -0.000150289 -0.000261264 49 6 0.000643450 0.000068856 -0.000104463 50 1 0.000125416 -0.000228505 -0.000188078 51 1 -0.000049043 -0.000138377 -0.000140450 52 1 -0.000077881 -0.000118284 0.000073942 53 1 -0.000076332 0.000016847 0.000190078 54 1 -0.000251555 -0.000048529 0.000154442 55 8 -0.000107982 0.000351624 -0.001408634 56 1 0.000041704 0.000463084 0.000174156 57 8 0.000272994 -0.000090792 0.000527555 58 1 -0.000045861 0.000247145 0.000543110 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641521 RMS 0.000555766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270149 RMS 0.000404114 Search for a local minimum. Step number 51 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 48 50 51 49 DE= 6.42D-05 DEPred=-1.83D-04 R=-3.50D-01 Trust test=-3.50D-01 RLast= 2.63D-01 DXMaxT set to 3.03D-01 ITU= -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60183. Iteration 1 RMS(Cart)= 0.03537233 RMS(Int)= 0.00042637 Iteration 2 RMS(Cart)= 0.00073707 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90258 -0.00016 -0.00033 0.00000 -0.00033 2.90225 R2 2.89739 0.00075 0.00091 0.00000 0.00091 2.89829 R3 2.90209 0.00076 0.00133 0.00000 0.00133 2.90343 R4 2.80540 -0.00010 0.00086 0.00000 0.00086 2.80626 R5 2.05767 0.00035 -0.00005 0.00000 -0.00005 2.05762 R6 2.06341 0.00009 0.00044 0.00000 0.00044 2.06385 R7 2.06351 0.00011 0.00024 0.00000 0.00024 2.06375 R8 2.06460 0.00018 0.00039 0.00000 0.00039 2.06498 R9 2.06407 0.00024 0.00042 0.00000 0.00042 2.06448 R10 2.06109 0.00009 0.00022 0.00000 0.00022 2.06132 R11 2.06351 0.00020 0.00049 0.00000 0.00049 2.06400 R12 2.06366 0.00018 0.00024 0.00000 0.00024 2.06390 R13 2.05755 0.00020 0.00087 0.00000 0.00087 2.05842 R14 2.53299 0.00033 0.00052 0.00000 0.00052 2.53351 R15 1.92301 -0.00042 -0.00145 0.00000 -0.00145 1.92156 R16 2.93464 0.00093 0.00320 0.00000 0.00320 2.93784 R17 2.32746 0.00037 -0.00007 0.00000 -0.00007 2.32739 R18 2.89189 0.00111 0.00138 0.00000 0.00138 2.89327 R19 2.80471 0.00030 0.00315 0.00000 0.00315 2.80785 R20 2.05964 0.00005 0.00001 0.00000 0.00001 2.05965 R21 2.63574 0.00027 0.00029 0.00000 0.00029 2.63603 R22 2.63786 0.00110 0.00140 0.00000 0.00139 2.63926 R23 2.63136 0.00036 0.00028 0.00000 0.00028 2.63163 R24 2.04489 0.00029 0.00049 0.00000 0.00049 2.04538 R25 2.62582 0.00066 0.00100 0.00000 0.00100 2.62682 R26 2.04711 0.00019 0.00034 0.00000 0.00034 2.04745 R27 2.63004 0.00039 0.00048 0.00000 0.00048 2.63052 R28 2.04676 0.00017 0.00026 0.00000 0.00026 2.04702 R29 2.62603 0.00062 0.00103 0.00000 0.00103 2.62706 R30 2.04728 0.00017 0.00025 0.00000 0.00025 2.04753 R31 2.04591 0.00011 0.00033 0.00000 0.00033 2.04625 R32 2.77799 0.00156 -0.00118 0.00000 -0.00118 2.77681 R33 2.56857 0.00014 -0.00171 0.00000 -0.00171 2.56685 R34 2.86356 0.00110 0.00307 0.00000 0.00307 2.86662 R35 2.05646 -0.00031 0.00119 0.00000 0.00119 2.05765 R36 2.06578 -0.00009 -0.00024 0.00000 -0.00024 2.06554 R37 2.63828 0.00016 0.00254 0.00000 0.00254 2.64082 R38 2.63535 0.00077 -0.00216 0.00000 -0.00216 2.63319 R39 2.62824 0.00075 -0.00137 0.00000 -0.00137 2.62686 R40 2.04940 0.00007 0.00015 0.00000 0.00015 2.04955 R41 2.62939 0.00031 0.00270 0.00000 0.00270 2.63209 R42 2.04707 0.00018 0.00037 0.00000 0.00037 2.04744 R43 2.62933 0.00059 -0.00151 0.00000 -0.00151 2.62782 R44 2.04678 0.00019 0.00030 0.00000 0.00030 2.04708 R45 2.62823 0.00061 0.00353 0.00000 0.00353 2.63175 R46 2.04715 0.00014 0.00020 0.00000 0.00020 2.04736 R47 2.04666 -0.00016 -0.00001 0.00000 -0.00001 2.04665 R48 2.84355 0.00133 0.00274 0.00000 0.00274 2.84629 R49 2.33484 0.00122 0.00099 0.00000 0.00099 2.33583 R50 2.63555 0.00063 0.00097 0.00000 0.00097 2.63652 R51 2.63765 0.00062 0.00058 0.00000 0.00058 2.63823 R52 2.62814 0.00075 0.00158 0.00000 0.00158 2.62972 R53 2.04633 0.00005 0.00018 0.00000 0.00018 2.04650 R54 2.62903 0.00035 0.00015 0.00000 0.00015 2.62918 R55 2.04643 0.00020 0.00046 0.00000 0.00046 2.04690 R56 2.63025 0.00042 0.00075 0.00000 0.00075 2.63100 R57 2.04663 0.00015 0.00027 0.00000 0.00027 2.04690 R58 2.62671 0.00066 0.00084 0.00000 0.00084 2.62754 R59 2.04658 0.00020 0.00036 0.00000 0.00036 2.04694 R60 2.04671 0.00022 0.00014 0.00000 0.00014 2.04685 A1 1.91188 0.00045 0.00126 0.00000 0.00126 1.91314 A2 1.93260 0.00005 -0.00001 0.00000 -0.00001 1.93259 A3 1.92986 -0.00091 -0.00330 0.00000 -0.00330 1.92656 A4 1.91313 -0.00032 0.00080 0.00000 0.00080 1.91393 A5 1.84944 0.00025 0.00155 0.00000 0.00155 1.85099 A6 1.92512 0.00049 -0.00021 0.00000 -0.00021 1.92491 A7 1.93631 0.00041 0.00221 0.00000 0.00221 1.93852 A8 1.91640 -0.00034 -0.00162 0.00000 -0.00162 1.91478 A9 1.92960 0.00005 -0.00006 0.00000 -0.00006 1.92954 A10 1.89482 -0.00006 -0.00007 0.00000 -0.00007 1.89474 A11 1.89778 -0.00022 -0.00039 0.00000 -0.00039 1.89739 A12 1.88789 0.00015 -0.00011 0.00000 -0.00010 1.88779 A13 1.93844 0.00012 0.00030 0.00000 0.00030 1.93875 A14 1.93784 0.00012 0.00045 0.00000 0.00045 1.93828 A15 1.91770 0.00005 0.00018 0.00000 0.00018 1.91788 A16 1.89406 -0.00012 -0.00029 0.00000 -0.00029 1.89377 A17 1.88669 -0.00010 -0.00049 0.00000 -0.00049 1.88621 A18 1.88760 -0.00010 -0.00019 0.00000 -0.00019 1.88740 A19 1.93039 -0.00004 0.00009 0.00000 0.00009 1.93048 A20 1.91519 0.00009 0.00079 0.00000 0.00079 1.91598 A21 1.93601 0.00030 0.00101 0.00000 0.00101 1.93702 A22 1.88780 -0.00005 -0.00020 0.00000 -0.00020 1.88760 A23 1.89869 -0.00016 -0.00069 0.00000 -0.00069 1.89800 A24 1.89471 -0.00016 -0.00105 0.00000 -0.00105 1.89366 A25 2.21345 -0.00082 -0.00232 0.00000 -0.00230 2.21115 A26 2.05538 0.00020 0.00093 0.00000 0.00095 2.05633 A27 2.01003 0.00064 0.00240 0.00000 0.00242 2.01245 A28 2.03435 0.00192 0.00545 0.00000 0.00545 2.03980 A29 2.18423 -0.00074 -0.00163 0.00000 -0.00163 2.18260 A30 2.06441 -0.00118 -0.00384 0.00000 -0.00384 2.06057 A31 1.98087 -0.00000 0.00110 0.00000 0.00110 1.98197 A32 2.01990 -0.00019 -0.00179 0.00000 -0.00179 2.01811 A33 1.78002 -0.00042 -0.00336 0.00000 -0.00336 1.77667 A34 1.98313 0.00026 -0.00086 0.00000 -0.00086 1.98226 A35 1.85529 0.00014 0.00359 0.00000 0.00359 1.85887 A36 1.81461 0.00017 0.00175 0.00000 0.00175 1.81636 A37 2.11768 -0.00077 -0.00061 0.00000 -0.00060 2.11708 A38 2.09373 0.00096 0.00174 0.00000 0.00175 2.09548 A39 2.06792 -0.00018 -0.00053 0.00000 -0.00052 2.06740 A40 2.10738 0.00010 0.00051 0.00000 0.00051 2.10789 A41 2.09937 0.00002 0.00050 0.00000 0.00050 2.09987 A42 2.07644 -0.00012 -0.00101 0.00000 -0.00101 2.07542 A43 2.10008 0.00013 0.00017 0.00000 0.00018 2.10025 A44 2.08570 -0.00009 -0.00019 0.00000 -0.00019 2.08551 A45 2.09740 -0.00004 0.00001 0.00000 0.00001 2.09742 A46 2.08243 -0.00003 -0.00029 0.00000 -0.00029 2.08213 A47 2.10035 0.00007 0.00050 0.00000 0.00050 2.10084 A48 2.10041 -0.00004 -0.00020 0.00000 -0.00020 2.10021 A49 2.09910 -0.00007 0.00006 0.00000 0.00006 2.09916 A50 2.09707 0.00002 0.00015 0.00000 0.00015 2.09721 A51 2.08702 0.00005 -0.00021 0.00000 -0.00021 2.08681 A52 2.10929 0.00005 0.00014 0.00000 0.00014 2.10944 A53 2.09516 0.00017 0.00167 0.00000 0.00167 2.09683 A54 2.07871 -0.00023 -0.00180 0.00000 -0.00180 2.07691 A55 2.01844 -0.00227 -0.00738 0.00000 -0.00738 2.01105 A56 2.11259 0.00044 0.00060 0.00000 0.00060 2.11319 A57 2.14156 0.00183 0.00650 0.00000 0.00650 2.14805 A58 2.00353 0.00024 0.00652 0.00000 0.00653 2.01007 A59 1.89034 -0.00090 -0.00699 0.00000 -0.00700 1.88334 A60 1.88185 0.00107 0.00852 0.00000 0.00854 1.89039 A61 1.91883 0.00028 -0.00615 0.00000 -0.00615 1.91268 A62 1.90251 -0.00067 -0.00059 0.00000 -0.00054 1.90196 A63 1.86129 -0.00002 -0.00176 0.00000 -0.00177 1.85952 A64 2.07913 -0.00002 -0.00596 0.00000 -0.00596 2.07317 A65 2.13034 0.00026 0.00532 0.00000 0.00533 2.13566 A66 2.07293 -0.00024 0.00035 0.00000 0.00035 2.07328 A67 2.10745 0.00019 -0.00010 0.00000 -0.00010 2.10735 A68 2.08711 -0.00011 -0.00033 0.00000 -0.00033 2.08678 A69 2.08863 -0.00008 0.00042 0.00000 0.00042 2.08905 A70 2.09540 0.00004 0.00021 0.00000 0.00022 2.09562 A71 2.09086 -0.00004 0.00043 0.00000 0.00043 2.09129 A72 2.09692 -0.00000 -0.00067 0.00000 -0.00067 2.09624 A73 2.08697 -0.00009 -0.00042 0.00000 -0.00042 2.08655 A74 2.09813 0.00006 -0.00047 0.00000 -0.00047 2.09765 A75 2.09805 0.00002 0.00089 0.00000 0.00089 2.09895 A76 2.09854 -0.00003 0.00033 0.00000 0.00033 2.09887 A77 2.09642 -0.00008 0.00032 0.00000 0.00032 2.09675 A78 2.08822 0.00011 -0.00066 0.00000 -0.00066 2.08756 A79 2.10499 0.00012 -0.00038 0.00000 -0.00038 2.10461 A80 2.09412 0.00005 0.00074 0.00000 0.00075 2.09487 A81 2.08397 -0.00017 -0.00038 0.00000 -0.00038 2.08359 A82 2.08273 0.00125 0.00015 0.00000 0.00015 2.08288 A83 2.12996 -0.00065 -0.00116 0.00000 -0.00116 2.12881 A84 2.07050 -0.00060 0.00099 0.00000 0.00100 2.07149 A85 2.11961 -0.00037 -0.00154 0.00000 -0.00154 2.11807 A86 2.07302 0.00031 0.00012 0.00000 0.00012 2.07314 A87 2.08655 0.00006 0.00164 0.00000 0.00164 2.08819 A88 2.09733 -0.00021 -0.00167 0.00000 -0.00167 2.09566 A89 2.09648 0.00039 0.00217 0.00000 0.00217 2.09865 A90 2.08936 -0.00018 -0.00050 0.00000 -0.00050 2.08886 A91 2.09702 0.00019 0.00064 0.00000 0.00064 2.09765 A92 2.08865 -0.00013 -0.00029 0.00000 -0.00029 2.08836 A93 2.09752 -0.00006 -0.00035 0.00000 -0.00035 2.09717 A94 2.09110 -0.00004 0.00020 0.00000 0.00020 2.09129 A95 2.09630 -0.00002 -0.00045 0.00000 -0.00045 2.09586 A96 2.09578 0.00006 0.00025 0.00000 0.00025 2.09603 A97 2.09731 0.00006 0.00012 0.00000 0.00012 2.09744 A98 2.09701 -0.00004 -0.00031 0.00000 -0.00031 2.09670 A99 2.08884 -0.00002 0.00020 0.00000 0.00020 2.08904 A100 2.09686 -0.00005 -0.00085 0.00000 -0.00085 2.09601 A101 2.09182 0.00024 0.00097 0.00000 0.00097 2.09279 A102 2.09450 -0.00019 -0.00012 0.00000 -0.00012 2.09438 D1 3.11765 0.00005 -0.00381 0.00000 -0.00381 3.11384 D2 -1.07100 0.00001 -0.00355 0.00000 -0.00355 -1.07455 D3 1.01071 0.00002 -0.00474 0.00000 -0.00474 1.00597 D4 -1.05350 -0.00002 -0.00199 0.00000 -0.00199 -1.05548 D5 1.04104 -0.00006 -0.00173 0.00000 -0.00173 1.03931 D6 3.12275 -0.00005 -0.00292 0.00000 -0.00292 3.11983 D7 1.08571 0.00001 -0.00452 0.00000 -0.00452 1.08119 D8 -3.10294 -0.00003 -0.00426 0.00000 -0.00426 -3.10720 D9 -1.02123 -0.00002 -0.00545 0.00000 -0.00545 -1.02668 D10 -3.13862 0.00028 0.00237 0.00000 0.00238 -3.13624 D11 -1.02940 0.00030 0.00251 0.00000 0.00251 -1.02688 D12 1.05796 0.00029 0.00267 0.00000 0.00267 1.06063 D13 1.02079 0.00013 0.00106 0.00000 0.00106 1.02185 D14 3.13001 0.00015 0.00120 0.00000 0.00120 3.13121 D15 -1.06583 0.00014 0.00136 0.00000 0.00136 -1.06446 D16 -1.05644 -0.00042 0.00001 0.00000 0.00001 -1.05642 D17 1.05279 -0.00040 0.00015 0.00000 0.00015 1.05294 D18 3.14014 -0.00040 0.00031 0.00000 0.00031 3.14045 D19 -3.12448 -0.00039 0.00058 0.00000 0.00058 -3.12390 D20 -1.04315 -0.00042 0.00089 0.00000 0.00089 -1.04226 D21 1.05028 -0.00036 0.00073 0.00000 0.00073 1.05101 D22 -1.01318 -0.00000 0.00268 0.00000 0.00268 -1.01051 D23 1.06815 -0.00003 0.00299 0.00000 0.00299 1.07114 D24 -3.12161 0.00003 0.00282 0.00000 0.00282 -3.11878 D25 1.01674 0.00040 0.00491 0.00000 0.00491 1.02165 D26 3.09807 0.00037 0.00522 0.00000 0.00522 3.10329 D27 -1.09169 0.00042 0.00506 0.00000 0.00506 -1.08663 D28 -1.09279 0.00046 0.01690 0.00000 0.01690 -1.07589 D29 2.15384 0.00018 0.00295 0.00000 0.00295 2.15679 D30 3.12008 0.00026 0.01625 0.00000 0.01625 3.13632 D31 0.08352 -0.00002 0.00230 0.00000 0.00230 0.08582 D32 1.05078 0.00024 0.01451 0.00000 0.01451 1.06529 D33 -1.98577 -0.00004 0.00056 0.00000 0.00056 -1.98521 D34 -3.11559 0.00010 0.00028 0.00000 0.00029 -3.11530 D35 0.00429 0.00014 -0.00124 0.00000 -0.00124 0.00305 D36 -0.07668 0.00035 0.01386 0.00000 0.01386 -0.06282 D37 3.04319 0.00040 0.01234 0.00000 0.01234 3.05553 D38 1.40502 0.00003 -0.01208 0.00000 -0.01208 1.39295 D39 -0.93362 -0.00017 -0.01004 0.00000 -0.01004 -0.94366 D40 -2.89020 -0.00005 -0.00933 0.00000 -0.00933 -2.89953 D41 -1.71640 -0.00001 -0.01068 0.00000 -0.01068 -1.72708 D42 2.22814 -0.00022 -0.00864 0.00000 -0.00865 2.21950 D43 0.27156 -0.00009 -0.00794 0.00000 -0.00794 0.26362 D44 0.26540 -0.00038 -0.02323 0.00000 -0.02323 0.24217 D45 -2.97182 -0.00022 -0.01522 0.00000 -0.01522 -2.98704 D46 2.62124 -0.00038 -0.02568 0.00000 -0.02568 2.59556 D47 -0.61598 -0.00023 -0.01767 0.00000 -0.01767 -0.63365 D48 -1.67698 0.00004 -0.02184 0.00000 -0.02184 -1.69882 D49 1.36899 0.00020 -0.01383 0.00000 -0.01383 1.35516 D50 -1.94039 0.00043 -0.00689 0.00000 -0.00689 -1.94729 D51 1.35309 0.00027 -0.00544 0.00000 -0.00544 1.34765 D52 2.00517 0.00034 -0.00574 0.00000 -0.00574 1.99943 D53 -0.98454 0.00019 -0.00429 0.00000 -0.00429 -0.98882 D54 -0.00402 -0.00005 -0.01065 0.00000 -0.01066 -0.01468 D55 -2.99373 -0.00020 -0.00920 0.00000 -0.00920 -3.00293 D56 3.06640 0.00007 0.00230 0.00000 0.00230 3.06870 D57 -0.07597 0.00010 0.00413 0.00000 0.00414 -0.07183 D58 0.01906 -0.00014 -0.00570 0.00000 -0.00570 0.01335 D59 -3.12331 -0.00012 -0.00387 0.00000 -0.00387 -3.12718 D60 -3.06802 -0.00001 -0.00371 0.00000 -0.00371 -3.07173 D61 0.08110 -0.00010 -0.00544 0.00000 -0.00544 0.07566 D62 -0.01934 0.00011 0.00406 0.00000 0.00406 -0.01528 D63 3.12977 0.00001 0.00233 0.00000 0.00233 3.13210 D64 -0.00681 0.00008 0.00355 0.00000 0.00355 -0.00326 D65 3.13347 0.00004 0.00207 0.00000 0.00207 3.13554 D66 3.13555 0.00005 0.00174 0.00000 0.00174 3.13729 D67 -0.00735 0.00001 0.00026 0.00000 0.00026 -0.00710 D68 -0.00555 0.00002 0.00036 0.00000 0.00036 -0.00520 D69 3.13858 -0.00002 -0.00101 0.00000 -0.00101 3.13757 D70 3.13736 0.00006 0.00185 0.00000 0.00185 3.13921 D71 -0.00170 0.00002 0.00049 0.00000 0.00049 -0.00121 D72 0.00529 -0.00005 -0.00199 0.00000 -0.00199 0.00329 D73 -3.13596 -0.00001 -0.00071 0.00000 -0.00071 -3.13667 D74 -3.13884 -0.00001 -0.00063 0.00000 -0.00063 -3.13947 D75 0.00309 0.00003 0.00066 0.00000 0.00066 0.00375 D76 0.00735 -0.00001 -0.00025 0.00000 -0.00025 0.00710 D77 3.14149 0.00009 0.00148 0.00000 0.00148 -3.14021 D78 -3.13459 -0.00005 -0.00152 0.00000 -0.00152 -3.13611 D79 -0.00045 0.00005 0.00020 0.00000 0.00020 -0.00024 D80 1.20443 -0.00020 -0.00059 0.00000 -0.00061 1.20382 D81 -2.92732 -0.00036 -0.00946 0.00000 -0.00947 -2.93679 D82 -0.91946 -0.00029 -0.01076 0.00000 -0.01074 -0.93021 D83 -2.09184 -0.00019 -0.00268 0.00000 -0.00269 -2.09453 D84 0.05960 -0.00034 -0.01155 0.00000 -0.01156 0.04805 D85 2.06746 -0.00028 -0.01285 0.00000 -0.01283 2.05463 D86 3.02777 -0.00026 0.00901 0.00000 0.00901 3.03678 D87 -0.11575 0.00053 0.01548 0.00000 0.01548 -0.10027 D88 0.04899 -0.00005 0.01186 0.00000 0.01186 0.06084 D89 -3.09454 0.00073 0.01833 0.00000 0.01833 -3.07621 D90 -2.45361 -0.00074 -0.06061 0.00000 -0.06061 -2.51422 D91 0.73126 -0.00074 -0.05351 0.00000 -0.05351 0.67775 D92 1.69345 0.00005 -0.05131 0.00000 -0.05132 1.64214 D93 -1.40486 0.00005 -0.04421 0.00000 -0.04422 -1.44908 D94 -0.34100 0.00030 -0.04542 0.00000 -0.04542 -0.38642 D95 2.84386 0.00031 -0.03832 0.00000 -0.03832 2.80555 D96 -3.08774 -0.00002 0.00804 0.00000 0.00806 -3.07968 D97 0.05364 0.00003 0.01013 0.00000 0.01014 0.06378 D98 0.01201 -0.00001 0.00135 0.00000 0.00135 0.01336 D99 -3.12980 0.00004 0.00344 0.00000 0.00343 -3.12636 D100 3.09042 0.00002 -0.00697 0.00000 -0.00695 3.08347 D101 -0.06689 -0.00001 -0.00776 0.00000 -0.00775 -0.07464 D102 -0.00804 0.00001 0.00030 0.00000 0.00030 -0.00774 D103 3.11783 -0.00001 -0.00050 0.00000 -0.00050 3.11733 D104 -0.00476 -0.00007 -0.00357 0.00000 -0.00356 -0.00832 D105 3.14094 0.00007 0.00106 0.00000 0.00106 -3.14118 D106 3.13705 -0.00012 -0.00566 0.00000 -0.00565 3.13140 D107 -0.00043 0.00002 -0.00103 0.00000 -0.00102 -0.00146 D108 -0.00661 0.00014 0.00410 0.00000 0.00410 -0.00251 D109 -3.13963 0.00011 0.00429 0.00000 0.00428 -3.13535 D110 3.13086 -0.00000 -0.00054 0.00000 -0.00054 3.13032 D111 -0.00216 -0.00003 -0.00035 0.00000 -0.00035 -0.00252 D112 0.01055 -0.00013 -0.00247 0.00000 -0.00247 0.00808 D113 -3.13122 -0.00004 0.00117 0.00000 0.00117 -3.13005 D114 -3.13961 -0.00010 -0.00266 0.00000 -0.00266 3.14092 D115 0.00181 -0.00000 0.00098 0.00000 0.00098 0.00279 D116 -0.00318 0.00006 0.00027 0.00000 0.00027 -0.00291 D117 -3.12914 0.00008 0.00105 0.00000 0.00105 -3.12809 D118 3.13859 -0.00004 -0.00335 0.00000 -0.00335 3.13524 D119 0.01262 -0.00002 -0.00257 0.00000 -0.00257 0.01006 D120 1.38937 0.00059 -0.02571 0.00000 -0.02572 1.36366 D121 -1.84870 0.00059 -0.02301 0.00000 -0.02301 -1.87172 D122 -1.75035 -0.00017 -0.03197 0.00000 -0.03197 -1.78232 D123 1.29476 -0.00016 -0.02927 0.00000 -0.02927 1.26549 D124 3.05479 0.00000 -0.00041 0.00000 -0.00041 3.05438 D125 -0.08018 0.00004 -0.00097 0.00000 -0.00097 -0.08115 D126 0.01041 -0.00001 -0.00305 0.00000 -0.00305 0.00736 D127 -3.12456 0.00002 -0.00361 0.00000 -0.00361 -3.12817 D128 -3.06922 0.00012 0.00235 0.00000 0.00235 -3.06687 D129 0.07496 0.00006 0.00446 0.00000 0.00446 0.07941 D130 -0.02225 0.00010 0.00483 0.00000 0.00483 -0.01742 D131 3.12193 0.00004 0.00694 0.00000 0.00694 3.12887 D132 0.00509 -0.00004 -0.00008 0.00000 -0.00008 0.00501 D133 -3.13600 -0.00002 -0.00033 0.00000 -0.00033 -3.13633 D134 3.14009 -0.00007 0.00049 0.00000 0.00049 3.14057 D135 -0.00100 -0.00005 0.00024 0.00000 0.00024 -0.00077 D136 -0.00882 -0.00000 0.00147 0.00000 0.00147 -0.00735 D137 3.13648 0.00002 0.00081 0.00000 0.00081 3.13729 D138 3.13227 -0.00002 0.00172 0.00000 0.00172 3.13399 D139 -0.00561 -0.00000 0.00106 0.00000 0.00106 -0.00455 D140 -0.00304 0.00009 0.00031 0.00000 0.00031 -0.00273 D141 -3.13801 0.00001 -0.00173 0.00000 -0.00173 -3.13973 D142 3.13485 0.00007 0.00096 0.00000 0.00096 3.13581 D143 -0.00012 -0.00001 -0.00107 0.00000 -0.00108 -0.00120 D144 0.01863 -0.00014 -0.00348 0.00000 -0.00348 0.01515 D145 -3.12555 -0.00008 -0.00559 0.00000 -0.00559 -3.13114 D146 -3.12955 -0.00007 -0.00146 0.00000 -0.00146 -3.13101 D147 0.00945 -0.00000 -0.00356 0.00000 -0.00356 0.00588 Item Value Threshold Converged? Maximum Force 0.002270 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.228687 0.001800 NO RMS Displacement 0.035358 0.001200 NO Predicted change in Energy=-4.910448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392735 1.755280 2.174286 2 6 0 -1.711616 3.131773 2.181005 3 1 0 -1.792443 3.613250 1.207748 4 1 0 -2.185562 3.773593 2.926808 5 1 0 -0.654456 3.035219 2.437411 6 6 0 -2.224950 1.091109 3.546509 7 1 0 -2.697080 0.105831 3.566672 8 1 0 -1.168608 0.974667 3.799675 9 1 0 -2.692830 1.706341 4.316201 10 6 0 -3.887282 1.889657 1.844318 11 1 0 -4.373374 0.911656 1.857665 12 1 0 -4.374823 2.522133 2.589377 13 1 0 -4.031104 2.338709 0.862394 14 7 0 -1.728836 0.854426 1.198098 15 6 0 -1.636283 1.037820 -0.126746 16 6 0 -0.917536 -0.074116 -0.941544 17 6 0 -1.801167 -1.291294 -1.227538 18 6 0 -3.182478 -1.244397 -1.038872 19 6 0 -3.985920 -2.328303 -1.383779 20 6 0 -3.420886 -3.476273 -1.927049 21 6 0 -2.044493 -3.528360 -2.128349 22 6 0 -1.244546 -2.444339 -1.785434 23 1 0 -0.176437 -2.506633 -1.952097 24 1 0 -1.589871 -4.414455 -2.555125 25 1 0 -4.044888 -4.321131 -2.192077 26 1 0 -5.055899 -2.271595 -1.223090 27 1 0 -3.647126 -0.360514 -0.621295 28 7 0 0.449604 -0.427706 -0.479310 29 6 0 1.536757 -0.050247 -1.393005 30 6 0 1.781139 1.441182 -1.523616 31 6 0 2.156960 1.955063 -2.767636 32 6 0 2.462209 3.302978 -2.916841 33 6 0 2.386118 4.161090 -1.822371 34 6 0 2.000536 3.660284 -0.583727 35 6 0 1.701698 2.308145 -0.435642 36 1 0 1.390685 1.935642 0.532599 37 1 0 1.927824 4.321347 0.271550 38 1 0 2.617976 5.212942 -1.937772 39 1 0 2.751510 3.685589 -3.888334 40 1 0 2.209044 1.294182 -3.626022 41 1 0 2.446826 -0.540744 -1.051236 42 1 0 1.313601 -0.461664 -2.380764 43 6 0 0.639437 -1.207503 0.616552 44 6 0 2.033238 -1.654286 0.971960 45 6 0 2.932131 -0.794677 1.604107 46 6 0 4.176083 -1.265017 2.013837 47 6 0 4.530902 -2.591535 1.789850 48 6 0 3.634118 -3.451548 1.161711 49 6 0 2.385551 -2.988699 0.761511 50 1 0 1.686370 -3.662672 0.281809 51 1 0 3.904489 -4.485697 0.986372 52 1 0 5.501149 -2.954850 2.105893 53 1 0 4.866800 -0.593004 2.508375 54 1 0 2.664022 0.239136 1.783435 55 8 0 -0.300389 -1.568695 1.333587 56 1 0 -0.753829 0.421374 -1.898420 57 8 0 -2.095046 2.001577 -0.741199 58 1 0 -1.365787 -0.031477 1.540654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1564093 0.1377532 0.1105935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2937.0690166761 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.19D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.90D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 0.000929 -0.003377 -0.003983 Ang= 0.61 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999964 -0.001525 0.005232 0.006555 Ang= -0.98 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47092332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1995. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3070 2717. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2544 1809. Error on total polarization charges = 0.02382 SCF Done: E(RB3LYP) = -1267.99844882 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149159 0.000106281 -0.000306875 2 6 0.000082378 -0.000313792 -0.000097788 3 1 0.000150449 0.000010040 0.000130003 4 1 0.000042530 0.000036127 -0.000049181 5 1 0.000050632 -0.000074704 0.000045006 6 6 -0.000086191 -0.000011417 -0.000056403 7 1 -0.000046173 -0.000009575 -0.000060061 8 1 -0.000081666 -0.000042962 0.000038182 9 1 -0.000013488 0.000020729 -0.000010687 10 6 0.000140584 0.000216968 0.000112512 11 1 0.000004469 -0.000007361 -0.000038222 12 1 -0.000045536 0.000061731 -0.000010604 13 1 -0.000011792 0.000023621 -0.000058166 14 7 0.000043264 0.000094787 0.000112090 15 6 -0.000313452 -0.000355434 -0.000055391 16 6 -0.000046218 -0.000394542 0.000382923 17 6 0.000166268 0.000282756 -0.000188687 18 6 -0.000063435 0.000075342 0.000133784 19 6 0.000019871 0.000062857 -0.000077995 20 6 0.000023213 0.000032409 -0.000101969 21 6 0.000033591 -0.000134331 -0.000000974 22 6 -0.000025084 -0.000197047 -0.000083219 23 1 -0.000056288 -0.000049974 0.000093217 24 1 -0.000002792 -0.000051445 -0.000045352 25 1 0.000029950 -0.000006402 -0.000059096 26 1 0.000006220 0.000053677 -0.000032267 27 1 -0.000037896 0.000044652 -0.000018440 28 7 -0.000438585 0.001344071 -0.000525188 29 6 0.000409828 -0.001175962 0.000366085 30 6 0.001203868 -0.000999227 -0.000311234 31 6 -0.000656689 0.000092524 -0.000614075 32 6 -0.000116285 0.000489433 0.000855840 33 6 0.000860297 -0.000435846 0.000066924 34 6 -0.000745848 0.000150090 -0.000798178 35 6 -0.000379665 0.000719386 0.000567373 36 1 -0.000051963 -0.000029985 0.000085681 37 1 -0.000032610 -0.000008329 0.000115560 38 1 -0.000029838 0.000063335 0.000056827 39 1 0.000064741 -0.000023982 -0.000010201 40 1 -0.000008354 -0.000092446 0.000051038 41 1 0.000221223 0.000362183 -0.000032290 42 1 -0.000041846 -0.000029461 0.000084490 43 6 0.000334014 -0.000191653 0.000718128 44 6 -0.000241925 -0.000024905 -0.000371840 45 6 -0.000000279 0.000089291 -0.000005615 46 6 -0.000051160 0.000058145 0.000072663 47 6 -0.000046761 -0.000170787 0.000017313 48 6 -0.000134203 -0.000065693 -0.000080231 49 6 0.000215561 -0.000065728 0.000207207 50 1 -0.000007311 0.000001413 -0.000178372 51 1 -0.000005992 -0.000034897 -0.000060441 52 1 -0.000016406 -0.000054212 0.000010953 53 1 -0.000013679 0.000030686 0.000048631 54 1 -0.000081488 0.000011088 0.000036327 55 8 -0.000131204 0.000160839 -0.000342740 56 1 -0.000102178 0.000150920 -0.000097732 57 8 0.000267235 0.000236741 0.000301698 58 1 -0.000056751 -0.000030025 0.000069058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344071 RMS 0.000288278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194332 RMS 0.000170885 Search for a local minimum. Step number 52 out of a maximum of 319 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 48 50 49 51 52 ITU= 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00085 0.00144 0.00239 0.00341 0.00354 Eigenvalues --- 0.00400 0.00492 0.00778 0.01035 0.01249 Eigenvalues --- 0.01492 0.01646 0.01724 0.01783 0.02015 Eigenvalues --- 0.02086 0.02220 0.02235 0.02265 0.02274 Eigenvalues --- 0.02280 0.02288 0.02291 0.02293 0.02296 Eigenvalues --- 0.02297 0.02300 0.02302 0.02303 0.02304 Eigenvalues --- 0.02307 0.02310 0.02310 0.02316 0.02317 Eigenvalues --- 0.02329 0.02344 0.02377 0.02447 0.03214 Eigenvalues --- 0.03767 0.04416 0.04712 0.05440 0.05481 Eigenvalues --- 0.05527 0.05552 0.05581 0.05644 0.05673 Eigenvalues --- 0.05691 0.05839 0.06415 0.06494 0.06558 Eigenvalues --- 0.06895 0.08617 0.10144 0.13124 0.15287 Eigenvalues --- 0.15340 0.15542 0.15693 0.15888 0.15918 Eigenvalues --- 0.15961 0.15977 0.15990 0.15994 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16009 0.16012 0.16019 Eigenvalues --- 0.16032 0.16042 0.16136 0.16145 0.16250 Eigenvalues --- 0.16480 0.19019 0.21205 0.21749 0.21953 Eigenvalues --- 0.22005 0.22020 0.22087 0.22249 0.22312 Eigenvalues --- 0.22503 0.23065 0.23390 0.23637 0.23943 Eigenvalues --- 0.24626 0.25016 0.25652 0.26226 0.27052 Eigenvalues --- 0.28528 0.29332 0.29481 0.29821 0.31223 Eigenvalues --- 0.31644 0.33012 0.33328 0.33922 0.34231 Eigenvalues --- 0.34508 0.34980 0.35057 0.35075 0.35114 Eigenvalues --- 0.35153 0.35186 0.35208 0.35286 0.35394 Eigenvalues --- 0.35554 0.35914 0.35943 0.35961 0.35967 Eigenvalues --- 0.35977 0.35984 0.35991 0.36005 0.36011 Eigenvalues --- 0.36013 0.36027 0.36045 0.36159 0.36398 Eigenvalues --- 0.36914 0.37623 0.40052 0.40616 0.41675 Eigenvalues --- 0.43533 0.43599 0.43651 0.43830 0.44056 Eigenvalues --- 0.44155 0.44970 0.46074 0.47838 0.47936 Eigenvalues --- 0.48047 0.48148 0.48262 0.48382 0.48481 Eigenvalues --- 0.48588 0.48706 0.51087 0.58393 0.59378 Eigenvalues --- 0.68456 0.91157 0.94364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 RFO step: Lambda=-5.01413639D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08580 -0.08580 Iteration 1 RMS(Cart)= 0.02008213 RMS(Int)= 0.00006463 Iteration 2 RMS(Cart)= 0.00014243 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90225 -0.00002 -0.00003 -0.00001 -0.00004 2.90221 R2 2.89829 0.00024 0.00008 0.00042 0.00050 2.89879 R3 2.90343 0.00026 0.00011 0.00060 0.00072 2.90414 R4 2.80626 -0.00008 0.00007 -0.00006 0.00001 2.80626 R5 2.05762 0.00019 -0.00000 0.00033 0.00032 2.05794 R6 2.06385 0.00000 0.00004 -0.00003 0.00001 2.06387 R7 2.06375 0.00005 0.00002 0.00004 0.00006 2.06381 R8 2.06498 0.00006 0.00003 0.00011 0.00014 2.06512 R9 2.06448 0.00009 0.00004 0.00016 0.00020 2.06468 R10 2.06132 0.00002 0.00002 -0.00000 0.00002 2.06133 R11 2.06400 0.00004 0.00004 0.00007 0.00011 2.06411 R12 2.06390 0.00007 0.00002 0.00008 0.00010 2.06400 R13 2.05842 -0.00003 0.00007 -0.00013 -0.00006 2.05836 R14 2.53351 0.00002 0.00004 0.00011 0.00016 2.53367 R15 1.92156 0.00001 -0.00012 0.00009 -0.00003 1.92152 R16 2.93784 -0.00001 0.00027 -0.00040 -0.00013 2.93771 R17 2.32739 0.00045 -0.00001 0.00040 0.00040 2.32779 R18 2.89327 0.00040 0.00012 0.00158 0.00169 2.89496 R19 2.80785 -0.00017 0.00027 -0.00135 -0.00108 2.80678 R20 2.05965 -0.00016 0.00000 -0.00051 -0.00051 2.05914 R21 2.63603 0.00011 0.00002 -0.00010 -0.00008 2.63595 R22 2.63926 0.00028 0.00012 0.00050 0.00061 2.63987 R23 2.63163 0.00020 0.00002 0.00023 0.00025 2.63189 R24 2.04538 0.00004 0.00004 0.00006 0.00010 2.04548 R25 2.62682 0.00017 0.00009 0.00016 0.00025 2.62706 R26 2.04745 0.00006 0.00003 0.00011 0.00014 2.04759 R27 2.63052 0.00019 0.00004 0.00028 0.00032 2.63084 R28 2.04702 0.00007 0.00002 0.00011 0.00013 2.04715 R29 2.62706 0.00014 0.00009 0.00006 0.00014 2.62721 R30 2.04753 0.00007 0.00002 0.00008 0.00010 2.04763 R31 2.04625 0.00010 0.00003 0.00031 0.00034 2.04659 R32 2.77681 0.00119 -0.00010 0.00386 0.00376 2.78057 R33 2.56685 0.00018 -0.00015 0.00059 0.00044 2.56730 R34 2.86662 0.00004 0.00026 0.00028 0.00054 2.86716 R35 2.05765 -0.00042 0.00010 -0.00150 -0.00140 2.05625 R36 2.06554 -0.00006 -0.00002 -0.00029 -0.00031 2.06523 R37 2.64082 -0.00041 0.00022 -0.00181 -0.00159 2.63923 R38 2.63319 0.00091 -0.00019 0.00268 0.00249 2.63568 R39 2.62686 0.00074 -0.00012 0.00196 0.00184 2.62870 R40 2.04955 0.00003 0.00001 0.00006 0.00007 2.04962 R41 2.63209 -0.00035 0.00023 -0.00160 -0.00137 2.63072 R42 2.04744 0.00006 0.00003 0.00007 0.00010 2.04754 R43 2.62782 0.00068 -0.00013 0.00182 0.00169 2.62951 R44 2.04708 0.00007 0.00003 0.00011 0.00013 2.04721 R45 2.63175 -0.00041 0.00030 -0.00177 -0.00147 2.63029 R46 2.04736 0.00006 0.00002 0.00012 0.00014 2.04750 R47 2.04665 -0.00001 -0.00000 -0.00026 -0.00026 2.04640 R48 2.84629 0.00030 0.00024 -0.00023 0.00001 2.84630 R49 2.33583 0.00039 0.00009 0.00067 0.00076 2.33659 R50 2.63652 0.00015 0.00008 0.00050 0.00058 2.63710 R51 2.63823 0.00016 0.00005 0.00005 0.00010 2.63833 R52 2.62972 0.00012 0.00014 -0.00014 -0.00000 2.62972 R53 2.04650 0.00003 0.00002 -0.00002 -0.00000 2.04650 R54 2.62918 0.00019 0.00001 0.00024 0.00025 2.62943 R55 2.04690 0.00005 0.00004 0.00004 0.00008 2.04698 R56 2.63100 0.00012 0.00006 0.00007 0.00014 2.63114 R57 2.04690 0.00006 0.00002 0.00008 0.00010 2.04700 R58 2.62754 0.00022 0.00007 0.00023 0.00030 2.62785 R59 2.04694 0.00006 0.00003 0.00010 0.00013 2.04707 R60 2.04685 0.00015 0.00001 0.00038 0.00039 2.04725 A1 1.91314 0.00019 0.00011 0.00100 0.00111 1.91425 A2 1.93259 0.00001 -0.00000 -0.00020 -0.00020 1.93240 A3 1.92656 -0.00037 -0.00028 -0.00291 -0.00319 1.92338 A4 1.91393 -0.00013 0.00007 0.00029 0.00035 1.91429 A5 1.85099 0.00006 0.00013 0.00037 0.00050 1.85149 A6 1.92491 0.00024 -0.00002 0.00149 0.00147 1.92638 A7 1.93852 0.00009 0.00019 -0.00005 0.00014 1.93866 A8 1.91478 -0.00008 -0.00014 -0.00001 -0.00015 1.91463 A9 1.92954 0.00003 -0.00001 0.00039 0.00038 1.92992 A10 1.89474 -0.00003 -0.00001 -0.00052 -0.00053 1.89422 A11 1.89739 -0.00007 -0.00003 -0.00034 -0.00037 1.89701 A12 1.88779 0.00006 -0.00001 0.00053 0.00052 1.88830 A13 1.93875 0.00006 0.00003 0.00015 0.00017 1.93892 A14 1.93828 0.00004 0.00004 0.00041 0.00045 1.93873 A15 1.91788 -0.00001 0.00002 -0.00034 -0.00032 1.91755 A16 1.89377 -0.00004 -0.00003 0.00005 0.00002 1.89379 A17 1.88621 -0.00003 -0.00004 -0.00012 -0.00016 1.88604 A18 1.88740 -0.00002 -0.00002 -0.00016 -0.00017 1.88723 A19 1.93048 -0.00002 0.00001 -0.00026 -0.00025 1.93023 A20 1.91598 -0.00000 0.00007 -0.00036 -0.00029 1.91569 A21 1.93702 0.00008 0.00009 0.00068 0.00076 1.93778 A22 1.88760 -0.00001 -0.00002 -0.00024 -0.00026 1.88734 A23 1.89800 -0.00004 -0.00006 -0.00030 -0.00036 1.89763 A24 1.89366 -0.00002 -0.00009 0.00047 0.00038 1.89404 A25 2.21115 -0.00016 -0.00020 0.00055 0.00034 2.21149 A26 2.05633 0.00006 0.00008 0.00027 0.00034 2.05667 A27 2.01245 0.00011 0.00021 -0.00029 -0.00010 2.01235 A28 2.03980 0.00018 0.00047 -0.00050 -0.00004 2.03976 A29 2.18260 -0.00012 -0.00014 0.00031 0.00017 2.18277 A30 2.06057 -0.00006 -0.00033 0.00016 -0.00017 2.06040 A31 1.98197 0.00008 0.00009 -0.00057 -0.00047 1.98150 A32 2.01811 -0.00011 -0.00015 0.00040 0.00025 2.01837 A33 1.77667 -0.00009 -0.00029 0.00008 -0.00021 1.77645 A34 1.98226 0.00003 -0.00007 0.00011 0.00004 1.98230 A35 1.85887 0.00001 0.00031 -0.00069 -0.00038 1.85849 A36 1.81636 0.00007 0.00015 0.00067 0.00082 1.81718 A37 2.11708 0.00011 -0.00005 0.00155 0.00150 2.11858 A38 2.09548 -0.00012 0.00015 -0.00155 -0.00140 2.09408 A39 2.06740 0.00002 -0.00004 0.00012 0.00008 2.06747 A40 2.10789 -0.00003 0.00004 -0.00030 -0.00026 2.10763 A41 2.09987 0.00004 0.00004 0.00043 0.00047 2.10034 A42 2.07542 -0.00001 -0.00009 -0.00013 -0.00021 2.07521 A43 2.10025 0.00003 0.00002 0.00025 0.00026 2.10052 A44 2.08551 -0.00001 -0.00002 -0.00016 -0.00017 2.08534 A45 2.09742 -0.00001 0.00000 -0.00009 -0.00009 2.09733 A46 2.08213 0.00002 -0.00003 0.00008 0.00006 2.08219 A47 2.10084 -0.00000 0.00004 -0.00012 -0.00008 2.10076 A48 2.10021 -0.00001 -0.00002 0.00004 0.00002 2.10023 A49 2.09916 -0.00003 0.00001 -0.00032 -0.00032 2.09884 A50 2.09721 0.00000 0.00001 0.00013 0.00014 2.09735 A51 2.08681 0.00003 -0.00002 0.00020 0.00018 2.08699 A52 2.10944 0.00001 0.00001 0.00019 0.00020 2.10964 A53 2.09683 -0.00007 0.00014 -0.00102 -0.00088 2.09595 A54 2.07691 0.00006 -0.00015 0.00083 0.00068 2.07759 A55 2.01105 0.00001 -0.00063 0.00245 0.00182 2.01287 A56 2.11319 -0.00019 0.00005 -0.00057 -0.00052 2.11267 A57 2.14805 0.00018 0.00056 -0.00166 -0.00110 2.14695 A58 2.01007 -0.00073 0.00056 -0.00215 -0.00160 2.00847 A59 1.88334 0.00014 -0.00060 0.00074 0.00014 1.88348 A60 1.89039 0.00034 0.00073 -0.00132 -0.00059 1.88979 A61 1.91268 0.00021 -0.00053 0.00039 -0.00013 1.91255 A62 1.90196 0.00016 -0.00005 0.00205 0.00200 1.90396 A63 1.85952 -0.00007 -0.00015 0.00045 0.00029 1.85981 A64 2.07317 0.00072 -0.00051 0.00309 0.00257 2.07575 A65 2.13566 -0.00057 0.00046 -0.00194 -0.00149 2.13417 A66 2.07328 -0.00015 0.00003 -0.00098 -0.00096 2.07232 A67 2.10735 0.00007 -0.00001 0.00059 0.00058 2.10793 A68 2.08678 -0.00000 -0.00003 0.00017 0.00014 2.08692 A69 2.08905 -0.00007 0.00004 -0.00076 -0.00073 2.08833 A70 2.09562 0.00001 0.00002 0.00003 0.00005 2.09567 A71 2.09129 -0.00004 0.00004 -0.00057 -0.00054 2.09075 A72 2.09624 0.00004 -0.00006 0.00055 0.00049 2.09674 A73 2.08655 0.00001 -0.00004 -0.00009 -0.00013 2.08643 A74 2.09765 0.00005 -0.00004 0.00064 0.00060 2.09825 A75 2.09895 -0.00006 0.00008 -0.00053 -0.00045 2.09850 A76 2.09887 -0.00004 0.00003 -0.00017 -0.00014 2.09873 A77 2.09675 -0.00006 0.00003 -0.00075 -0.00072 2.09603 A78 2.08756 0.00010 -0.00006 0.00092 0.00086 2.08842 A79 2.10461 0.00010 -0.00003 0.00067 0.00063 2.10525 A80 2.09487 0.00002 0.00006 0.00011 0.00017 2.09504 A81 2.08359 -0.00012 -0.00003 -0.00075 -0.00078 2.08281 A82 2.08288 0.00074 0.00001 0.00315 0.00316 2.08603 A83 2.12881 -0.00033 -0.00010 -0.00115 -0.00125 2.12756 A84 2.07149 -0.00041 0.00009 -0.00200 -0.00191 2.06958 A85 2.11807 -0.00006 -0.00013 -0.00166 -0.00180 2.11627 A86 2.07314 0.00015 0.00001 0.00256 0.00257 2.07572 A87 2.08819 -0.00009 0.00014 -0.00097 -0.00083 2.08736 A88 2.09566 0.00006 -0.00014 0.00074 0.00060 2.09625 A89 2.09865 0.00004 0.00019 -0.00042 -0.00024 2.09842 A90 2.08886 -0.00010 -0.00004 -0.00032 -0.00037 2.08849 A91 2.09765 0.00003 0.00005 -0.00004 0.00002 2.09767 A92 2.08836 -0.00005 -0.00002 -0.00020 -0.00023 2.08813 A93 2.09717 0.00002 -0.00003 0.00024 0.00021 2.09738 A94 2.09129 -0.00006 0.00002 -0.00041 -0.00039 2.09090 A95 2.09586 0.00004 -0.00004 0.00029 0.00025 2.09610 A96 2.09603 0.00002 0.00002 0.00012 0.00014 2.09617 A97 2.09744 0.00001 0.00001 0.00025 0.00026 2.09769 A98 2.09670 0.00001 -0.00003 0.00004 0.00001 2.09671 A99 2.08904 -0.00002 0.00002 -0.00028 -0.00026 2.08878 A100 2.09601 0.00005 -0.00007 0.00044 0.00037 2.09638 A101 2.09279 0.00002 0.00008 0.00036 0.00044 2.09323 A102 2.09438 -0.00007 -0.00001 -0.00079 -0.00081 2.09358 D1 3.11384 0.00001 -0.00033 0.00050 0.00017 3.11401 D2 -1.07455 -0.00001 -0.00030 -0.00018 -0.00049 -1.07504 D3 1.00597 0.00002 -0.00041 0.00070 0.00029 1.00626 D4 -1.05548 -0.00002 -0.00017 0.00139 0.00122 -1.05427 D5 1.03931 -0.00005 -0.00015 0.00070 0.00055 1.03986 D6 3.11983 -0.00001 -0.00025 0.00159 0.00134 3.12117 D7 1.08119 0.00004 -0.00039 0.00116 0.00077 1.08196 D8 -3.10720 0.00001 -0.00037 0.00047 0.00011 -3.10709 D9 -1.02668 0.00005 -0.00047 0.00136 0.00089 -1.02579 D10 -3.13624 0.00012 0.00020 0.00252 0.00272 -3.13352 D11 -1.02688 0.00014 0.00022 0.00295 0.00317 -1.02371 D12 1.06063 0.00012 0.00023 0.00280 0.00303 1.06366 D13 1.02185 0.00007 0.00009 0.00194 0.00203 1.02388 D14 3.13121 0.00009 0.00010 0.00237 0.00248 3.13369 D15 -1.06446 0.00007 0.00012 0.00222 0.00233 -1.06213 D16 -1.05642 -0.00019 0.00000 -0.00019 -0.00019 -1.05661 D17 1.05294 -0.00017 0.00001 0.00024 0.00026 1.05319 D18 3.14045 -0.00018 0.00003 0.00009 0.00011 3.14056 D19 -3.12390 -0.00015 0.00005 -0.00299 -0.00294 -3.12683 D20 -1.04226 -0.00017 0.00008 -0.00367 -0.00359 -1.04585 D21 1.05101 -0.00014 0.00006 -0.00288 -0.00282 1.04819 D22 -1.01051 0.00001 0.00023 -0.00168 -0.00145 -1.01195 D23 1.07114 -0.00002 0.00026 -0.00236 -0.00211 1.06903 D24 -3.11878 0.00002 0.00024 -0.00157 -0.00133 -3.12011 D25 1.02165 0.00015 0.00042 -0.00019 0.00023 1.02188 D26 3.10329 0.00013 0.00045 -0.00088 -0.00043 3.10286 D27 -1.08663 0.00016 0.00043 -0.00009 0.00035 -1.08628 D28 -1.07589 0.00016 0.00145 0.00670 0.00815 -1.06774 D29 2.15679 0.00004 0.00025 -0.00056 -0.00030 2.15649 D30 3.13632 0.00010 0.00139 0.00684 0.00824 -3.13862 D31 0.08582 -0.00003 0.00020 -0.00041 -0.00022 0.08561 D32 1.06529 0.00009 0.00124 0.00550 0.00674 1.07203 D33 -1.98521 -0.00003 0.00005 -0.00176 -0.00171 -1.98693 D34 -3.11530 -0.00008 0.00002 -0.00280 -0.00278 -3.11808 D35 0.00305 -0.00002 -0.00011 -0.00426 -0.00437 -0.00132 D36 -0.06282 0.00004 0.00119 0.00432 0.00551 -0.05731 D37 3.05553 0.00009 0.00106 0.00286 0.00392 3.05945 D38 1.39295 0.00001 -0.00104 -0.00580 -0.00684 1.38610 D39 -0.94366 -0.00001 -0.00086 -0.00579 -0.00665 -0.95031 D40 -2.89953 0.00001 -0.00080 -0.00680 -0.00760 -2.90714 D41 -1.72708 -0.00004 -0.00092 -0.00445 -0.00537 -1.73245 D42 2.21950 -0.00006 -0.00074 -0.00444 -0.00518 2.21432 D43 0.26362 -0.00005 -0.00068 -0.00545 -0.00613 0.25749 D44 0.24217 -0.00002 -0.00199 -0.00564 -0.00763 0.23454 D45 -2.98704 0.00003 -0.00131 -0.00391 -0.00522 -2.99226 D46 2.59556 -0.00007 -0.00220 -0.00551 -0.00771 2.58785 D47 -0.63365 -0.00002 -0.00152 -0.00378 -0.00529 -0.63894 D48 -1.69882 0.00004 -0.00187 -0.00505 -0.00693 -1.70574 D49 1.35516 0.00009 -0.00119 -0.00333 -0.00451 1.35065 D50 -1.94729 0.00013 -0.00059 0.00459 0.00400 -1.94328 D51 1.34765 0.00013 -0.00047 0.00323 0.00276 1.35041 D52 1.99943 0.00009 -0.00049 0.00492 0.00443 2.00385 D53 -0.98882 0.00009 -0.00037 0.00356 0.00319 -0.98564 D54 -0.01468 0.00002 -0.00091 0.00528 0.00436 -0.01031 D55 -3.00293 0.00002 -0.00079 0.00391 0.00312 -2.99980 D56 3.06870 0.00002 0.00020 0.00085 0.00105 3.06975 D57 -0.07183 0.00000 0.00035 -0.00034 0.00002 -0.07181 D58 0.01335 -0.00003 -0.00049 -0.00077 -0.00125 0.01210 D59 -3.12718 -0.00004 -0.00033 -0.00195 -0.00229 -3.12947 D60 -3.07173 -0.00003 -0.00032 -0.00084 -0.00115 -3.07288 D61 0.07566 -0.00001 -0.00047 -0.00008 -0.00055 0.07511 D62 -0.01528 0.00003 0.00035 0.00092 0.00126 -0.01402 D63 3.13210 0.00004 0.00020 0.00167 0.00187 3.13397 D64 -0.00326 0.00001 0.00030 0.00009 0.00039 -0.00287 D65 3.13554 -0.00000 0.00018 -0.00014 0.00003 3.13557 D66 3.13729 0.00002 0.00015 0.00126 0.00141 3.13870 D67 -0.00710 0.00001 0.00002 0.00103 0.00105 -0.00605 D68 -0.00520 0.00001 0.00003 0.00045 0.00048 -0.00471 D69 3.13757 -0.00000 -0.00009 0.00029 0.00021 3.13777 D70 3.13921 0.00002 0.00016 0.00068 0.00084 3.14005 D71 -0.00121 0.00001 0.00004 0.00052 0.00057 -0.00064 D72 0.00329 -0.00001 -0.00017 -0.00030 -0.00047 0.00282 D73 -3.13667 -0.00002 -0.00006 -0.00120 -0.00126 -3.13793 D74 -3.13947 0.00000 -0.00005 -0.00014 -0.00020 -3.13967 D75 0.00375 -0.00001 0.00006 -0.00104 -0.00098 0.00277 D76 0.00710 -0.00001 -0.00002 -0.00039 -0.00041 0.00669 D77 -3.14021 -0.00002 0.00013 -0.00115 -0.00102 -3.14123 D78 -3.13611 0.00000 -0.00013 0.00050 0.00036 -3.13574 D79 -0.00024 -0.00001 0.00002 -0.00026 -0.00024 -0.00048 D80 1.20382 0.00004 -0.00005 0.01496 0.01491 1.21873 D81 -2.93679 -0.00009 -0.00081 0.01456 0.01375 -2.92303 D82 -0.93021 0.00007 -0.00092 0.01479 0.01387 -0.91634 D83 -2.09453 -0.00001 -0.00023 0.01647 0.01624 -2.07829 D84 0.04805 -0.00013 -0.00099 0.01607 0.01508 0.06313 D85 2.05463 0.00003 -0.00110 0.01630 0.01520 2.06983 D86 3.03678 -0.00004 0.00077 -0.00541 -0.00464 3.03215 D87 -0.10027 0.00010 0.00133 -0.00524 -0.00391 -0.10418 D88 0.06084 -0.00001 0.00102 -0.00726 -0.00624 0.05461 D89 -3.07621 0.00013 0.00157 -0.00708 -0.00551 -3.08172 D90 -2.51422 -0.00010 -0.00520 -0.00942 -0.01462 -2.52884 D91 0.67775 -0.00015 -0.00459 -0.01309 -0.01768 0.66007 D92 1.64214 0.00008 -0.00440 -0.00917 -0.01357 1.62857 D93 -1.44908 0.00003 -0.00379 -0.01284 -0.01663 -1.46571 D94 -0.38642 -0.00004 -0.00390 -0.01108 -0.01498 -0.40140 D95 2.80555 -0.00009 -0.00329 -0.01475 -0.01804 2.78751 D96 -3.07968 -0.00009 0.00069 -0.00740 -0.00671 -3.08639 D97 0.06378 -0.00008 0.00087 -0.00697 -0.00610 0.05768 D98 0.01336 -0.00005 0.00012 -0.00389 -0.00378 0.00958 D99 -3.12636 -0.00005 0.00029 -0.00347 -0.00317 -3.12953 D100 3.08347 0.00011 -0.00060 0.00578 0.00518 3.08865 D101 -0.07464 0.00012 -0.00066 0.00768 0.00701 -0.06763 D102 -0.00774 0.00003 0.00003 0.00200 0.00202 -0.00572 D103 3.11733 0.00004 -0.00004 0.00390 0.00386 3.12119 D104 -0.00832 0.00003 -0.00031 0.00274 0.00243 -0.00589 D105 -3.14118 0.00003 0.00009 0.00114 0.00124 -3.13994 D106 3.13140 0.00002 -0.00048 0.00231 0.00182 3.13322 D107 -0.00146 0.00002 -0.00009 0.00072 0.00063 -0.00083 D108 -0.00251 0.00002 0.00035 0.00035 0.00071 -0.00180 D109 -3.13535 -0.00001 0.00037 -0.00207 -0.00170 -3.13705 D110 3.13032 0.00002 -0.00005 0.00195 0.00190 3.13222 D111 -0.00252 -0.00001 -0.00003 -0.00047 -0.00050 -0.00302 D112 0.00808 -0.00005 -0.00021 -0.00224 -0.00245 0.00563 D113 -3.13005 -0.00005 0.00010 -0.00378 -0.00368 -3.13372 D114 3.14092 -0.00002 -0.00023 0.00019 -0.00004 3.14088 D115 0.00279 -0.00002 0.00008 -0.00135 -0.00127 0.00152 D116 -0.00291 0.00002 0.00002 0.00105 0.00107 -0.00184 D117 -3.12809 0.00001 0.00009 -0.00085 -0.00076 -3.12885 D118 3.13524 0.00003 -0.00029 0.00258 0.00229 3.13753 D119 0.01006 0.00001 -0.00022 0.00068 0.00046 0.01052 D120 1.36366 0.00016 -0.00221 0.02570 0.02349 1.38715 D121 -1.87172 0.00014 -0.00197 0.02481 0.02283 -1.84888 D122 -1.78232 0.00003 -0.00274 0.02553 0.02279 -1.75953 D123 1.26549 0.00000 -0.00251 0.02464 0.02213 1.28762 D124 3.05438 -0.00000 -0.00003 0.00009 0.00006 3.05444 D125 -0.08115 0.00002 -0.00008 0.00104 0.00095 -0.08020 D126 0.00736 0.00001 -0.00026 0.00080 0.00054 0.00791 D127 -3.12817 0.00003 -0.00031 0.00175 0.00144 -3.12673 D128 -3.06687 0.00004 0.00020 0.00180 0.00201 -3.06486 D129 0.07941 -0.00003 0.00038 -0.00248 -0.00210 0.07731 D130 -0.01742 0.00002 0.00041 0.00088 0.00130 -0.01612 D131 3.12887 -0.00005 0.00060 -0.00340 -0.00281 3.12606 D132 0.00501 -0.00001 -0.00001 -0.00097 -0.00097 0.00403 D133 -3.13633 -0.00000 -0.00003 -0.00031 -0.00034 -3.13667 D134 3.14057 -0.00003 0.00004 -0.00191 -0.00187 3.13871 D135 -0.00077 -0.00002 0.00002 -0.00125 -0.00123 -0.00200 D136 -0.00735 -0.00002 0.00013 -0.00056 -0.00044 -0.00779 D137 3.13729 0.00001 0.00007 0.00020 0.00026 3.13756 D138 3.13399 -0.00002 0.00015 -0.00122 -0.00108 3.13291 D139 -0.00455 -0.00000 0.00009 -0.00047 -0.00038 -0.00493 D140 -0.00273 0.00004 0.00003 0.00226 0.00228 -0.00045 D141 -3.13973 0.00003 -0.00015 0.00153 0.00138 -3.13835 D142 3.13581 0.00002 0.00008 0.00150 0.00158 3.13739 D143 -0.00120 0.00001 -0.00009 0.00077 0.00068 -0.00051 D144 0.01515 -0.00004 -0.00030 -0.00241 -0.00271 0.01244 D145 -3.13114 0.00003 -0.00048 0.00188 0.00140 -3.12974 D146 -3.13101 -0.00003 -0.00013 -0.00169 -0.00181 -3.13283 D147 0.00588 0.00004 -0.00031 0.00260 0.00230 0.00818 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.078235 0.001800 NO RMS Displacement 0.020045 0.001200 NO Predicted change in Energy=-2.523141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388405 1.787711 2.150095 2 6 0 -1.696972 3.158987 2.137502 3 1 0 -1.778239 3.629590 1.158786 4 1 0 -2.163482 3.813335 2.877091 5 1 0 -0.639383 3.057923 2.390517 6 6 0 -2.220863 1.137383 3.529255 7 1 0 -2.698241 0.154872 3.561368 8 1 0 -1.164580 1.018144 3.781813 9 1 0 -2.683914 1.763509 4.293072 10 6 0 -3.883266 1.929550 1.822921 11 1 0 -4.376010 0.955028 1.847095 12 1 0 -4.364085 2.572121 2.563776 13 1 0 -4.027522 2.369992 0.837201 14 7 0 -1.731695 0.873364 1.181613 15 6 0 -1.633736 1.046504 -0.144307 16 6 0 -0.921377 -0.076862 -0.948842 17 6 0 -1.811859 -1.293489 -1.220363 18 6 0 -3.191546 -1.242796 -1.021371 19 6 0 -3.999314 -2.327907 -1.352663 20 6 0 -3.440400 -3.480919 -1.891908 21 6 0 -2.065404 -3.537359 -2.102550 22 6 0 -1.261180 -2.452191 -1.773226 23 1 0 -0.193981 -2.517305 -1.945708 24 1 0 -1.615348 -4.427798 -2.525243 25 1 0 -4.068048 -4.326407 -2.146393 26 1 0 -5.068005 -2.268229 -1.184164 27 1 0 -3.651770 -0.355736 -0.605491 28 7 0 0.444509 -0.431857 -0.485811 29 6 0 1.535268 -0.064482 -1.402514 30 6 0 1.797526 1.424824 -1.525797 31 6 0 2.192932 1.941190 -2.761746 32 6 0 2.506568 3.289085 -2.902571 33 6 0 2.421870 4.143235 -1.806556 34 6 0 2.020000 3.639265 -0.573381 35 6 0 1.711225 2.289174 -0.434583 36 1 0 1.388583 1.915057 0.529069 37 1 0 1.943955 4.297517 0.283864 38 1 0 2.661507 5.194210 -1.914492 39 1 0 2.810056 3.673041 -3.869254 40 1 0 2.253750 1.283389 -3.621970 41 1 0 2.439450 -0.567310 -1.065434 42 1 0 1.303543 -0.469590 -2.390728 43 6 0 0.632181 -1.204149 0.616014 44 6 0 2.022001 -1.661099 0.974096 45 6 0 2.918806 -0.811394 1.623054 46 6 0 4.159086 -1.289016 2.035480 47 6 0 4.512677 -2.613782 1.798712 48 6 0 3.617643 -3.464475 1.155410 49 6 0 2.373420 -2.993656 0.750448 50 1 0 1.675675 -3.661745 0.260073 51 1 0 3.886161 -4.497605 0.971031 52 1 0 5.479988 -2.983045 2.117042 53 1 0 4.847575 -0.624091 2.542642 54 1 0 2.651323 0.220478 1.814108 55 8 0 -0.309270 -1.552056 1.338160 56 1 0 -0.758227 0.407779 -1.911046 57 8 0 -2.084434 2.008698 -0.767537 58 1 0 -1.372076 -0.010804 1.532125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1566618 0.1380172 0.1103094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2937.0949869603 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.19D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.95D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.002279 0.000915 0.002981 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46997292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2559 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 3329 3297. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -1267.99847214 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040713 -0.000095181 0.000067942 2 6 -0.000038391 0.000064328 0.000037269 3 1 0.000018428 -0.000011050 0.000013130 4 1 -0.000022129 0.000026047 0.000010728 5 1 0.000011871 -0.000032310 -0.000013076 6 6 0.000026386 0.000020710 0.000010856 7 1 -0.000011346 -0.000009058 -0.000014537 8 1 0.000004149 -0.000006590 0.000011477 9 1 -0.000020693 0.000022198 -0.000010443 10 6 -0.000017806 -0.000055014 -0.000013093 11 1 -0.000004620 0.000008048 -0.000019843 12 1 0.000007467 0.000027853 0.000015659 13 1 0.000013988 -0.000010579 0.000022512 14 7 0.000118576 0.000074143 -0.000063426 15 6 -0.000188940 -0.000131749 -0.000107520 16 6 0.000094733 -0.000060461 0.000017035 17 6 -0.000050241 -0.000041143 -0.000049227 18 6 -0.000013245 0.000043380 0.000149529 19 6 0.000045488 0.000004457 -0.000103982 20 6 0.000008279 0.000053379 -0.000016458 21 6 -0.000019141 -0.000036727 0.000057289 22 6 -0.000009788 -0.000069693 0.000009987 23 1 0.000030192 0.000014801 -0.000008011 24 1 0.000018389 -0.000011756 -0.000021856 25 1 0.000003244 -0.000005755 -0.000014945 26 1 0.000007824 0.000006954 -0.000009686 27 1 0.000004793 -0.000016811 -0.000001777 28 7 -0.000486138 -0.000040089 -0.000061459 29 6 0.000162653 -0.000090839 0.000008931 30 6 0.000346521 -0.000050407 -0.000065390 31 6 -0.000075691 0.000096017 -0.000252649 32 6 -0.000102736 0.000029020 0.000256173 33 6 0.000205915 -0.000168068 0.000067572 34 6 -0.000190257 -0.000005447 -0.000145427 35 6 -0.000118452 0.000113150 0.000026618 36 1 -0.000015718 -0.000008399 -0.000066920 37 1 0.000007190 0.000022922 0.000002102 38 1 0.000012707 0.000070791 -0.000005982 39 1 0.000028008 -0.000009349 -0.000026940 40 1 0.000042607 -0.000021907 0.000014574 41 1 -0.000235097 -0.000037666 -0.000081821 42 1 -0.000013758 -0.000010297 0.000127979 43 6 0.000235742 0.000441819 -0.000040533 44 6 -0.000135449 -0.000338436 0.000256513 45 6 0.000164060 0.000197938 -0.000095375 46 6 -0.000037304 -0.000013819 -0.000010246 47 6 -0.000010745 -0.000050234 -0.000017446 48 6 -0.000042727 -0.000084975 0.000035953 49 6 0.000140096 0.000097936 -0.000097917 50 1 0.000040114 -0.000036175 -0.000010619 51 1 0.000001014 0.000001455 -0.000029102 52 1 -0.000005614 -0.000010137 -0.000004826 53 1 0.000009458 0.000008017 0.000026321 54 1 -0.000020087 0.000040082 0.000076915 55 8 -0.000010771 -0.000072281 0.000003571 56 1 0.000011792 0.000049857 0.000021135 57 8 0.000072141 0.000164844 0.000124762 58 1 -0.000037653 -0.000057742 0.000007999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486138 RMS 0.000097785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477993 RMS 0.000073913 Search for a local minimum. Step number 53 out of a maximum of 319 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 48 50 49 51 52 53 DE= -2.33D-05 DEPred=-2.52D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 5.0972D-01 2.4014D-01 Trust test= 9.24D-01 RLast= 8.00D-02 DXMaxT set to 3.03D-01 ITU= 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00090 0.00150 0.00230 0.00338 0.00354 Eigenvalues --- 0.00395 0.00495 0.00791 0.00979 0.01255 Eigenvalues --- 0.01491 0.01640 0.01745 0.01779 0.02007 Eigenvalues --- 0.02126 0.02224 0.02252 0.02264 0.02275 Eigenvalues --- 0.02279 0.02286 0.02291 0.02293 0.02296 Eigenvalues --- 0.02297 0.02302 0.02302 0.02303 0.02305 Eigenvalues --- 0.02307 0.02308 0.02310 0.02312 0.02321 Eigenvalues --- 0.02332 0.02358 0.02388 0.02451 0.03214 Eigenvalues --- 0.03781 0.04537 0.04696 0.05385 0.05478 Eigenvalues --- 0.05524 0.05554 0.05569 0.05652 0.05676 Eigenvalues --- 0.05691 0.05835 0.06326 0.06532 0.06582 Eigenvalues --- 0.06876 0.08515 0.10091 0.13338 0.15011 Eigenvalues --- 0.15340 0.15610 0.15665 0.15838 0.15900 Eigenvalues --- 0.15962 0.15976 0.15988 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16004 0.16007 0.16012 0.16017 0.16026 Eigenvalues --- 0.16035 0.16038 0.16119 0.16137 0.16229 Eigenvalues --- 0.16570 0.19707 0.21011 0.21737 0.21952 Eigenvalues --- 0.21994 0.22006 0.22079 0.22201 0.22342 Eigenvalues --- 0.22721 0.23006 0.23328 0.23720 0.24177 Eigenvalues --- 0.24813 0.24999 0.25606 0.26287 0.26903 Eigenvalues --- 0.28600 0.29324 0.29455 0.29816 0.31025 Eigenvalues --- 0.31698 0.32064 0.32978 0.33901 0.34152 Eigenvalues --- 0.34422 0.34955 0.35041 0.35058 0.35077 Eigenvalues --- 0.35148 0.35183 0.35206 0.35247 0.35397 Eigenvalues --- 0.35555 0.35913 0.35935 0.35961 0.35969 Eigenvalues --- 0.35978 0.35988 0.36004 0.36011 0.36011 Eigenvalues --- 0.36021 0.36031 0.36053 0.36128 0.36232 Eigenvalues --- 0.36884 0.37295 0.40548 0.41127 0.41700 Eigenvalues --- 0.43482 0.43625 0.43676 0.43836 0.44076 Eigenvalues --- 0.44187 0.44961 0.46075 0.47710 0.47932 Eigenvalues --- 0.48012 0.48126 0.48285 0.48372 0.48481 Eigenvalues --- 0.48591 0.48665 0.50184 0.59128 0.60433 Eigenvalues --- 0.68854 0.91025 0.94094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 RFO step: Lambda=-1.04064728D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.67260 0.15773 0.16967 Iteration 1 RMS(Cart)= 0.01453030 RMS(Int)= 0.00004345 Iteration 2 RMS(Cart)= 0.00010216 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90221 0.00006 0.00007 0.00009 0.00016 2.90237 R2 2.89879 -0.00000 -0.00032 0.00037 0.00005 2.89884 R3 2.90414 -0.00002 -0.00046 0.00037 -0.00009 2.90405 R4 2.80626 -0.00002 -0.00015 -0.00009 -0.00024 2.80603 R5 2.05794 0.00002 -0.00010 0.00026 0.00017 2.05811 R6 2.06387 0.00003 -0.00008 0.00013 0.00005 2.06392 R7 2.06381 0.00001 -0.00006 0.00006 0.00000 2.06381 R8 2.06512 0.00001 -0.00011 0.00014 0.00003 2.06515 R9 2.06468 0.00001 -0.00014 0.00016 0.00003 2.06471 R10 2.06133 0.00003 -0.00004 0.00010 0.00006 2.06139 R11 2.06411 0.00002 -0.00012 0.00015 0.00003 2.06414 R12 2.06400 0.00002 -0.00007 0.00014 0.00007 2.06407 R13 2.05836 0.00002 -0.00013 0.00010 -0.00002 2.05834 R14 2.53367 -0.00011 -0.00014 -0.00013 -0.00027 2.53340 R15 1.92152 0.00005 0.00026 -0.00013 0.00012 1.92165 R16 2.93771 0.00003 -0.00050 0.00053 0.00003 2.93774 R17 2.32779 0.00020 -0.00012 0.00036 0.00024 2.32803 R18 2.89496 0.00002 -0.00079 0.00091 0.00012 2.89508 R19 2.80678 -0.00003 -0.00018 -0.00060 -0.00078 2.80600 R20 2.05914 0.00001 0.00017 -0.00012 0.00005 2.05918 R21 2.63595 0.00001 -0.00002 0.00009 0.00007 2.63602 R22 2.63987 0.00005 -0.00044 0.00045 0.00001 2.63989 R23 2.63189 0.00012 -0.00013 0.00031 0.00018 2.63207 R24 2.04548 -0.00002 -0.00012 0.00010 -0.00001 2.04547 R25 2.62706 0.00000 -0.00025 0.00027 0.00002 2.62709 R26 2.04759 0.00001 -0.00010 0.00014 0.00003 2.04762 R27 2.63084 0.00007 -0.00019 0.00029 0.00010 2.63094 R28 2.04715 0.00002 -0.00009 0.00013 0.00004 2.04719 R29 2.62721 0.00001 -0.00022 0.00024 0.00002 2.62723 R30 2.04763 0.00002 -0.00008 0.00014 0.00006 2.04769 R31 2.04659 -0.00002 -0.00017 0.00006 -0.00011 2.04648 R32 2.78057 -0.00002 -0.00103 0.00191 0.00088 2.78145 R33 2.56730 -0.00036 0.00015 -0.00062 -0.00048 2.56682 R34 2.86716 -0.00013 -0.00070 -0.00001 -0.00070 2.86646 R35 2.05625 0.00016 0.00026 -0.00025 0.00001 2.05626 R36 2.06523 -0.00006 0.00014 -0.00016 -0.00002 2.06521 R37 2.63923 -0.00010 0.00009 -0.00093 -0.00084 2.63839 R38 2.63568 0.00007 -0.00045 0.00135 0.00090 2.63657 R39 2.62870 0.00017 -0.00037 0.00125 0.00088 2.62958 R40 2.04962 0.00004 -0.00005 0.00011 0.00006 2.04968 R41 2.63072 -0.00006 -0.00001 -0.00068 -0.00069 2.63003 R42 2.04754 0.00001 -0.00010 0.00012 0.00002 2.04756 R43 2.62951 0.00022 -0.00030 0.00129 0.00099 2.63050 R44 2.04721 0.00002 -0.00009 0.00015 0.00006 2.04727 R45 2.63029 -0.00006 -0.00012 -0.00067 -0.00079 2.62950 R46 2.04750 0.00001 -0.00008 0.00009 0.00001 2.04751 R47 2.04640 0.00004 0.00009 -0.00003 0.00005 2.04645 R48 2.84630 0.00014 -0.00047 0.00073 0.00026 2.84656 R49 2.33659 -0.00004 -0.00042 0.00051 0.00009 2.33669 R50 2.63710 -0.00010 -0.00035 0.00023 -0.00013 2.63697 R51 2.63833 0.00003 -0.00013 0.00021 0.00008 2.63841 R52 2.62972 0.00008 -0.00027 0.00029 0.00002 2.62974 R53 2.04650 0.00008 -0.00003 0.00024 0.00021 2.04671 R54 2.62943 0.00009 -0.00011 0.00032 0.00021 2.62965 R55 2.04698 0.00002 -0.00011 0.00014 0.00003 2.04701 R56 2.63114 0.00003 -0.00017 0.00020 0.00003 2.63117 R57 2.04700 0.00001 -0.00008 0.00010 0.00002 2.04702 R58 2.62785 0.00009 -0.00024 0.00038 0.00013 2.62798 R59 2.04707 0.00002 -0.00010 0.00015 0.00004 2.04711 R60 2.04725 0.00003 -0.00015 0.00017 0.00002 2.04727 A1 1.91425 -0.00003 -0.00058 0.00055 -0.00003 1.91422 A2 1.93240 0.00000 0.00007 -0.00019 -0.00012 1.93228 A3 1.92338 0.00003 0.00160 -0.00144 0.00017 1.92354 A4 1.91429 0.00002 -0.00025 0.00028 0.00003 1.91431 A5 1.85149 0.00001 -0.00043 0.00063 0.00021 1.85169 A6 1.92638 -0.00003 -0.00045 0.00020 -0.00024 1.92614 A7 1.93866 0.00001 -0.00042 0.00040 -0.00002 1.93863 A8 1.91463 0.00001 0.00032 -0.00010 0.00022 1.91485 A9 1.92992 -0.00004 -0.00011 -0.00011 -0.00023 1.92969 A10 1.89422 0.00000 0.00018 -0.00016 0.00002 1.89424 A11 1.89701 -0.00000 0.00019 -0.00029 -0.00011 1.89691 A12 1.88830 0.00002 -0.00015 0.00027 0.00012 1.88842 A13 1.93892 0.00002 -0.00011 0.00020 0.00009 1.93901 A14 1.93873 -0.00002 -0.00022 0.00014 -0.00009 1.93864 A15 1.91755 0.00002 0.00008 0.00001 0.00008 1.91763 A16 1.89379 0.00000 0.00004 -0.00008 -0.00003 1.89376 A17 1.88604 -0.00001 0.00014 -0.00014 -0.00000 1.88604 A18 1.88723 0.00000 0.00009 -0.00014 -0.00005 1.88717 A19 1.93023 0.00002 0.00007 -0.00001 0.00006 1.93029 A20 1.91569 0.00002 -0.00004 -0.00001 -0.00005 1.91565 A21 1.93778 -0.00004 -0.00042 0.00016 -0.00026 1.93752 A22 1.88734 -0.00001 0.00012 0.00001 0.00013 1.88747 A23 1.89763 0.00001 0.00024 -0.00021 0.00003 1.89766 A24 1.89404 -0.00000 0.00005 0.00005 0.00010 1.89414 A25 2.21149 -0.00012 0.00028 -0.00068 -0.00040 2.21109 A26 2.05667 0.00007 -0.00027 0.00062 0.00036 2.05702 A27 2.01235 0.00005 -0.00038 0.00083 0.00046 2.01281 A28 2.03976 0.00008 -0.00091 0.00074 -0.00017 2.03959 A29 2.18277 -0.00014 0.00022 -0.00071 -0.00049 2.18228 A30 2.06040 0.00006 0.00071 -0.00003 0.00068 2.06108 A31 1.98150 0.00017 -0.00003 0.00052 0.00049 1.98198 A32 2.01837 -0.00023 0.00022 -0.00125 -0.00103 2.01734 A33 1.77645 -0.00004 0.00064 -0.00092 -0.00028 1.77617 A34 1.98230 0.00006 0.00013 0.00077 0.00090 1.98320 A35 1.85849 -0.00004 -0.00048 0.00013 -0.00035 1.85814 A36 1.81718 0.00006 -0.00057 0.00069 0.00013 1.81731 A37 2.11858 -0.00006 -0.00039 -0.00060 -0.00099 2.11759 A38 2.09408 0.00003 0.00016 0.00052 0.00069 2.09477 A39 2.06747 0.00003 0.00006 0.00009 0.00016 2.06763 A40 2.10763 -0.00001 -0.00000 -0.00009 -0.00009 2.10754 A41 2.10034 0.00000 -0.00024 0.00016 -0.00008 2.10026 A42 2.07521 0.00001 0.00024 -0.00007 0.00017 2.07539 A43 2.10052 -0.00002 -0.00012 0.00007 -0.00004 2.10047 A44 2.08534 0.00002 0.00009 -0.00002 0.00007 2.08541 A45 2.09733 0.00000 0.00003 -0.00005 -0.00003 2.09730 A46 2.08219 0.00001 0.00003 0.00001 0.00004 2.08223 A47 2.10076 0.00000 -0.00006 -0.00002 -0.00008 2.10068 A48 2.10023 -0.00001 0.00003 0.00001 0.00004 2.10027 A49 2.09884 0.00001 0.00009 -0.00005 0.00004 2.09889 A50 2.09735 -0.00002 -0.00007 -0.00002 -0.00009 2.09726 A51 2.08699 0.00001 -0.00002 0.00007 0.00005 2.08704 A52 2.10964 -0.00002 -0.00009 -0.00002 -0.00011 2.10952 A53 2.09595 0.00002 0.00001 -0.00001 -0.00000 2.09595 A54 2.07759 0.00000 0.00008 0.00003 0.00012 2.07770 A55 2.01287 -0.00007 0.00066 -0.00172 -0.00106 2.01181 A56 2.11267 0.00027 0.00007 0.00068 0.00075 2.11342 A57 2.14695 -0.00020 -0.00074 0.00109 0.00035 2.14730 A58 2.00847 -0.00035 -0.00059 -0.00193 -0.00251 2.00596 A59 1.88348 -0.00008 0.00114 -0.00243 -0.00129 1.88219 A60 1.88979 0.00025 -0.00125 0.00221 0.00096 1.89075 A61 1.91255 0.00024 0.00109 0.00080 0.00188 1.91443 A62 1.90396 -0.00003 -0.00056 0.00065 0.00010 1.90406 A63 1.85981 0.00000 0.00020 0.00091 0.00111 1.86092 A64 2.07575 0.00021 0.00017 0.00212 0.00229 2.07803 A65 2.13417 -0.00029 -0.00042 -0.00196 -0.00237 2.13180 A66 2.07232 0.00009 0.00025 -0.00016 0.00010 2.07242 A67 2.10793 -0.00004 -0.00017 0.00013 -0.00004 2.10789 A68 2.08692 0.00005 0.00001 0.00031 0.00032 2.08724 A69 2.08833 -0.00002 0.00017 -0.00044 -0.00028 2.08805 A70 2.09567 -0.00001 -0.00005 0.00001 -0.00004 2.09563 A71 2.09075 -0.00003 0.00010 -0.00046 -0.00035 2.09040 A72 2.09674 0.00004 -0.00005 0.00043 0.00039 2.09712 A73 2.08643 0.00000 0.00011 -0.00003 0.00009 2.08651 A74 2.09825 0.00002 -0.00011 0.00038 0.00027 2.09852 A75 2.09850 -0.00003 -0.00000 -0.00036 -0.00036 2.09813 A76 2.09873 -0.00001 -0.00001 -0.00011 -0.00012 2.09861 A77 2.09603 -0.00000 0.00018 -0.00042 -0.00024 2.09579 A78 2.08842 0.00001 -0.00017 0.00053 0.00036 2.08879 A79 2.10525 -0.00003 -0.00014 0.00016 0.00001 2.10526 A80 2.09504 -0.00004 -0.00018 -0.00022 -0.00041 2.09463 A81 2.08281 0.00007 0.00032 0.00007 0.00039 2.08320 A82 2.08603 -0.00048 -0.00106 0.00055 -0.00051 2.08553 A83 2.12756 0.00030 0.00061 -0.00023 0.00038 2.12794 A84 2.06958 0.00018 0.00046 -0.00033 0.00013 2.06971 A85 2.11627 -0.00012 0.00085 -0.00150 -0.00065 2.11562 A86 2.07572 -0.00002 -0.00086 0.00134 0.00047 2.07619 A87 2.08736 0.00015 -0.00001 0.00016 0.00016 2.08752 A88 2.09625 -0.00009 0.00009 -0.00019 -0.00010 2.09616 A89 2.09842 0.00009 -0.00029 0.00058 0.00029 2.09870 A90 2.08849 0.00000 0.00020 -0.00039 -0.00019 2.08830 A91 2.09767 0.00003 -0.00011 0.00020 0.00009 2.09776 A92 2.08813 -0.00003 0.00012 -0.00034 -0.00022 2.08791 A93 2.09738 0.00001 -0.00001 0.00014 0.00013 2.09751 A94 2.09090 0.00000 0.00009 -0.00018 -0.00009 2.09082 A95 2.09610 0.00000 -0.00001 0.00014 0.00013 2.09624 A96 2.09617 -0.00001 -0.00009 0.00004 -0.00005 2.09613 A97 2.09769 -0.00002 -0.00010 0.00013 0.00002 2.09771 A98 2.09671 0.00003 0.00005 0.00009 0.00014 2.09685 A99 2.08878 -0.00001 0.00005 -0.00021 -0.00016 2.08862 A100 2.09638 -0.00007 0.00002 -0.00011 -0.00008 2.09629 A101 2.09323 0.00006 -0.00031 0.00057 0.00026 2.09349 A102 2.09358 0.00001 0.00028 -0.00046 -0.00017 2.09340 D1 3.11401 -0.00001 0.00059 -0.00032 0.00026 3.11428 D2 -1.07504 0.00001 0.00076 -0.00034 0.00042 -1.07462 D3 1.00626 0.00002 0.00071 -0.00014 0.00057 1.00683 D4 -1.05427 0.00000 -0.00006 0.00026 0.00020 -1.05406 D5 1.03986 0.00002 0.00011 0.00025 0.00036 1.04022 D6 3.12117 0.00002 0.00006 0.00045 0.00051 3.12167 D7 1.08196 -0.00002 0.00052 -0.00058 -0.00007 1.08189 D8 -3.10709 -0.00000 0.00069 -0.00060 0.00009 -3.10701 D9 -1.02579 0.00000 0.00063 -0.00040 0.00023 -1.02556 D10 -3.13352 -0.00000 -0.00129 0.00239 0.00110 -3.13242 D11 -1.02371 -0.00001 -0.00146 0.00252 0.00106 -1.02265 D12 1.06366 -0.00001 -0.00144 0.00244 0.00099 1.06465 D13 1.02388 0.00000 -0.00085 0.00209 0.00125 1.02513 D14 3.13369 -0.00000 -0.00102 0.00223 0.00121 3.13490 D15 -1.06213 -0.00000 -0.00100 0.00214 0.00114 -1.06099 D16 -1.05661 0.00002 0.00006 0.00134 0.00140 -1.05521 D17 1.05319 0.00002 -0.00011 0.00147 0.00136 1.05455 D18 3.14056 0.00002 -0.00009 0.00138 0.00129 -3.14133 D19 -3.12683 0.00001 0.00086 -0.00037 0.00050 -3.12634 D20 -1.04585 0.00003 0.00103 -0.00036 0.00066 -1.04519 D21 1.04819 0.00001 0.00080 -0.00021 0.00059 1.04878 D22 -1.01195 -0.00001 0.00002 0.00038 0.00040 -1.01155 D23 1.06903 0.00000 0.00018 0.00039 0.00057 1.06960 D24 -3.12011 -0.00001 -0.00004 0.00054 0.00050 -3.11961 D25 1.02188 -0.00000 -0.00091 0.00144 0.00053 1.02241 D26 3.10286 0.00001 -0.00075 0.00144 0.00070 3.10356 D27 -1.08628 -0.00000 -0.00097 0.00160 0.00063 -1.08565 D28 -1.06774 0.00001 -0.00554 0.00509 -0.00045 -1.06818 D29 2.15649 -0.00004 -0.00040 -0.00680 -0.00720 2.14929 D30 -3.13862 0.00002 -0.00545 0.00483 -0.00062 -3.13925 D31 0.08561 -0.00002 -0.00032 -0.00706 -0.00738 0.07823 D32 1.07203 0.00001 -0.00467 0.00402 -0.00065 1.07138 D33 -1.98693 -0.00004 0.00047 -0.00787 -0.00740 -1.99433 D34 -3.11808 -0.00010 0.00086 -0.00471 -0.00385 -3.12193 D35 -0.00132 -0.00002 0.00164 -0.00462 -0.00298 -0.00430 D36 -0.05731 -0.00005 -0.00416 0.00691 0.00275 -0.05455 D37 3.05945 0.00002 -0.00338 0.00700 0.00362 3.06307 D38 1.38610 0.00006 0.00429 -0.00699 -0.00270 1.38340 D39 -0.95031 0.00002 0.00388 -0.00740 -0.00352 -0.95383 D40 -2.90714 0.00007 0.00407 -0.00714 -0.00307 -2.91021 D41 -1.73245 -0.00000 0.00357 -0.00706 -0.00349 -1.73594 D42 2.21432 -0.00005 0.00316 -0.00747 -0.00431 2.21001 D43 0.25749 -0.00000 0.00335 -0.00721 -0.00386 0.25363 D44 0.23454 0.00005 0.00644 0.00099 0.00742 0.24196 D45 -2.99226 0.00003 0.00429 0.00117 0.00546 -2.98680 D46 2.58785 -0.00004 0.00688 0.00044 0.00733 2.59518 D47 -0.63894 -0.00007 0.00473 0.00063 0.00536 -0.63359 D48 -1.70574 0.00003 0.00597 0.00176 0.00773 -1.69801 D49 1.35065 0.00001 0.00382 0.00194 0.00576 1.35641 D50 -1.94328 0.00010 -0.00014 0.00077 0.00063 -1.94265 D51 1.35041 0.00009 0.00002 0.00036 0.00037 1.35079 D52 2.00385 0.00001 -0.00047 0.00047 -0.00000 2.00385 D53 -0.98564 -0.00000 -0.00032 0.00006 -0.00026 -0.98590 D54 -0.01031 -0.00001 0.00038 -0.00047 -0.00009 -0.01041 D55 -2.99980 -0.00002 0.00054 -0.00089 -0.00035 -3.00015 D56 3.06975 -0.00002 -0.00073 -0.00098 -0.00171 3.06804 D57 -0.07181 -0.00001 -0.00071 -0.00075 -0.00145 -0.07327 D58 0.01210 0.00001 0.00138 -0.00118 0.00020 0.01230 D59 -3.12947 0.00001 0.00140 -0.00095 0.00046 -3.12901 D60 -3.07288 0.00002 0.00101 0.00078 0.00179 -3.07109 D61 0.07511 0.00000 0.00110 0.00015 0.00125 0.07636 D62 -0.01402 -0.00001 -0.00110 0.00092 -0.00018 -0.01420 D63 3.13397 -0.00002 -0.00101 0.00029 -0.00072 3.13326 D64 -0.00287 0.00000 -0.00073 0.00067 -0.00006 -0.00293 D65 3.13557 0.00000 -0.00036 0.00046 0.00010 3.13567 D66 3.13870 -0.00000 -0.00076 0.00044 -0.00032 3.13838 D67 -0.00605 -0.00000 -0.00039 0.00023 -0.00016 -0.00621 D68 -0.00471 -0.00001 -0.00022 0.00013 -0.00009 -0.00481 D69 3.13777 -0.00000 0.00010 -0.00006 0.00004 3.13781 D70 3.14005 -0.00001 -0.00059 0.00034 -0.00025 3.13980 D71 -0.00064 -0.00000 -0.00027 0.00015 -0.00012 -0.00076 D72 0.00282 0.00000 0.00049 -0.00038 0.00011 0.00293 D73 -3.13793 0.00001 0.00053 -0.00029 0.00025 -3.13768 D74 -3.13967 -0.00000 0.00017 -0.00019 -0.00002 -3.13969 D75 0.00277 0.00001 0.00021 -0.00010 0.00011 0.00288 D76 0.00669 0.00000 0.00018 -0.00015 0.00003 0.00672 D77 -3.14123 0.00002 0.00008 0.00047 0.00056 -3.14068 D78 -3.13574 -0.00001 0.00014 -0.00025 -0.00011 -3.13585 D79 -0.00048 0.00001 0.00004 0.00038 0.00042 -0.00006 D80 1.21873 -0.00011 -0.00478 -0.00597 -0.01075 1.20798 D81 -2.92303 -0.00010 -0.00290 -0.00811 -0.01101 -2.93404 D82 -0.91634 -0.00001 -0.00272 -0.00717 -0.00989 -0.92623 D83 -2.07829 -0.00006 -0.00486 -0.00559 -0.01045 -2.08874 D84 0.06313 -0.00005 -0.00298 -0.00773 -0.01071 0.05242 D85 2.06983 0.00004 -0.00280 -0.00680 -0.00959 2.06024 D86 3.03215 0.00003 -0.00001 0.00131 0.00130 3.03344 D87 -0.10418 0.00007 -0.00135 0.00248 0.00113 -0.10304 D88 0.05461 0.00000 0.00003 0.00111 0.00114 0.05575 D89 -3.08172 0.00004 -0.00131 0.00228 0.00098 -3.08074 D90 -2.52884 -0.00007 0.01507 0.00303 0.01810 -2.51074 D91 0.66007 -0.00008 0.01487 0.00300 0.01786 0.67793 D92 1.62857 0.00010 0.01315 0.00697 0.02012 1.64869 D93 -1.46571 0.00009 0.01295 0.00694 0.01989 -1.44583 D94 -0.40140 -0.00002 0.01261 0.00507 0.01768 -0.38372 D95 2.78751 -0.00003 0.01241 0.00503 0.01744 2.80494 D96 -3.08639 0.00003 0.00083 -0.00011 0.00072 -3.08567 D97 0.05768 0.00001 0.00028 -0.00023 0.00005 0.05773 D98 0.00958 0.00003 0.00101 -0.00013 0.00088 0.01046 D99 -3.12953 0.00001 0.00046 -0.00025 0.00021 -3.12932 D100 3.08865 0.00000 -0.00052 0.00040 -0.00011 3.08854 D101 -0.06763 -0.00001 -0.00098 0.00078 -0.00020 -0.06782 D102 -0.00572 -0.00001 -0.00071 0.00031 -0.00041 -0.00613 D103 3.12119 -0.00002 -0.00118 0.00069 -0.00049 3.12070 D104 -0.00589 -0.00004 -0.00019 -0.00076 -0.00095 -0.00684 D105 -3.13994 0.00000 -0.00058 0.00103 0.00044 -3.13950 D106 3.13322 -0.00001 0.00036 -0.00064 -0.00028 3.13294 D107 -0.00083 0.00003 -0.00003 0.00115 0.00111 0.00029 D108 -0.00180 0.00002 -0.00093 0.00147 0.00054 -0.00126 D109 -3.13705 0.00005 -0.00017 0.00187 0.00170 -3.13534 D110 3.13222 -0.00002 -0.00053 -0.00033 -0.00087 3.13136 D111 -0.00302 0.00001 0.00022 0.00007 0.00030 -0.00272 D112 0.00563 -0.00000 0.00122 -0.00130 -0.00008 0.00556 D113 -3.13372 0.00002 0.00100 -0.00068 0.00032 -3.13340 D114 3.14088 -0.00003 0.00046 -0.00170 -0.00124 3.13964 D115 0.00152 -0.00001 0.00025 -0.00109 -0.00084 0.00068 D116 -0.00184 -0.00000 -0.00040 0.00041 0.00001 -0.00182 D117 -3.12885 0.00001 0.00007 0.00003 0.00010 -3.12875 D118 3.13753 -0.00002 -0.00018 -0.00020 -0.00038 3.13714 D119 0.01052 -0.00001 0.00028 -0.00058 -0.00029 0.01022 D120 1.38715 0.00005 -0.00333 0.00634 0.00301 1.39017 D121 -1.84888 0.00008 -0.00357 0.00638 0.00281 -1.84607 D122 -1.75953 0.00001 -0.00204 0.00521 0.00317 -1.75636 D123 1.28762 0.00004 -0.00228 0.00525 0.00297 1.29058 D124 3.05444 0.00001 0.00005 -0.00002 0.00003 3.05447 D125 -0.08020 0.00001 -0.00015 0.00018 0.00003 -0.08017 D126 0.00791 -0.00001 0.00034 -0.00012 0.00022 0.00812 D127 -3.12673 -0.00001 0.00014 0.00007 0.00021 -3.12651 D128 -3.06486 -0.00000 -0.00106 0.00122 0.00016 -3.06470 D129 0.07731 0.00001 -0.00007 0.00019 0.00012 0.07743 D130 -0.01612 0.00001 -0.00124 0.00116 -0.00008 -0.01620 D131 3.12606 0.00003 -0.00026 0.00013 -0.00013 3.12593 D132 0.00403 0.00001 0.00033 -0.00045 -0.00012 0.00392 D133 -3.13667 -0.00000 0.00017 -0.00046 -0.00029 -3.13697 D134 3.13871 0.00001 0.00053 -0.00064 -0.00011 3.13859 D135 -0.00200 -0.00000 0.00036 -0.00065 -0.00029 -0.00229 D136 -0.00779 0.00000 -0.00011 -0.00001 -0.00012 -0.00791 D137 3.13756 -0.00000 -0.00022 0.00020 -0.00002 3.13754 D138 3.13291 0.00001 0.00006 0.00000 0.00006 3.13297 D139 -0.00493 0.00001 -0.00006 0.00021 0.00016 -0.00477 D140 -0.00045 -0.00000 -0.00080 0.00105 0.00025 -0.00020 D141 -3.13835 -0.00000 -0.00016 0.00042 0.00027 -3.13809 D142 3.13739 0.00000 -0.00068 0.00084 0.00016 3.13755 D143 -0.00051 0.00000 -0.00004 0.00021 0.00017 -0.00034 D144 0.01244 -0.00000 0.00148 -0.00163 -0.00015 0.01228 D145 -3.12974 -0.00002 0.00049 -0.00060 -0.00011 -3.12985 D146 -3.13283 -0.00001 0.00084 -0.00101 -0.00017 -3.13299 D147 0.00818 -0.00002 -0.00015 0.00002 -0.00012 0.00806 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.072366 0.001800 NO RMS Displacement 0.014529 0.001200 NO Predicted change in Energy=-5.143795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395053 1.750085 2.167419 2 6 0 -1.711125 3.125257 2.160969 3 1 0 -1.796386 3.600485 1.184733 4 1 0 -2.179913 3.773340 2.904663 5 1 0 -0.652597 3.028409 2.411701 6 6 0 -2.222286 1.093737 3.543108 7 1 0 -2.693244 0.107977 3.570574 8 1 0 -1.165029 0.980047 3.794210 9 1 0 -2.688715 1.712912 4.310572 10 6 0 -3.891009 1.885563 1.842784 11 1 0 -4.378653 0.908374 1.863042 12 1 0 -4.374192 2.522323 2.587163 13 1 0 -4.038554 2.329721 0.859236 14 7 0 -1.734998 0.844308 1.193367 15 6 0 -1.640701 1.024939 -0.131673 16 6 0 -0.918856 -0.087736 -0.942618 17 6 0 -1.796421 -1.313395 -1.215931 18 6 0 -3.177037 -1.275066 -1.020383 19 6 0 -3.974317 -2.367049 -1.354882 20 6 0 -3.403734 -3.514437 -1.893935 21 6 0 -2.027727 -3.558354 -2.101280 22 6 0 -1.233980 -2.466450 -1.768779 23 1 0 -0.165940 -2.521561 -1.939166 24 1 0 -1.568797 -4.444273 -2.524009 25 1 0 -4.023228 -4.365192 -2.150924 26 1 0 -5.043960 -2.317094 -1.189179 27 1 0 -3.646059 -0.392402 -0.604998 28 7 0 0.452288 -0.427573 -0.485108 29 6 0 1.534945 -0.043171 -1.405172 30 6 0 1.765324 1.450644 -1.532931 31 6 0 2.126933 1.977380 -2.774339 32 6 0 2.411439 3.331964 -2.917429 33 6 0 2.329671 4.181635 -1.818179 34 6 0 1.960582 3.666905 -0.578626 35 6 0 1.681678 2.310972 -0.437732 36 1 0 1.384226 1.927919 0.530533 37 1 0 1.886818 4.321965 0.281268 38 1 0 2.544965 5.237725 -1.927762 39 1 0 2.688544 3.723821 -3.888864 40 1 0 2.185036 1.323035 -3.637420 41 1 0 2.448450 -0.527290 -1.065834 42 1 0 1.310313 -0.455936 -2.391840 43 6 0 0.653711 -1.200774 0.613334 44 6 0 2.051072 -1.639707 0.965135 45 6 0 2.936436 -0.780475 1.617107 46 6 0 4.184757 -1.241867 2.023749 47 6 0 4.557733 -2.559837 1.778289 48 6 0 3.673918 -3.420095 1.132165 49 6 0 2.421774 -2.965578 0.732782 50 1 0 1.733059 -3.641315 0.240102 51 1 0 3.957225 -4.448081 0.941150 52 1 0 5.531257 -2.916459 2.092092 53 1 0 4.864358 -0.569469 2.533080 54 1 0 2.654092 0.246225 1.815142 55 8 0 -0.280458 -1.563914 1.337517 56 1 0 -0.764715 0.402210 -1.903649 57 8 0 -2.100976 1.986650 -0.748874 58 1 0 -1.364281 -0.036990 1.539709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1564108 0.1381867 0.1105123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2937.5882556525 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 7.14D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999973 -0.001273 -0.002589 -0.006740 Ang= -0.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46973547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2644 1141. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2553 1791. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -1267.99849342 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010629 0.000003450 0.000016486 2 6 0.000009037 0.000020950 0.000037400 3 1 -0.000031417 -0.000006744 -0.000009190 4 1 -0.000016182 0.000008333 -0.000005050 5 1 0.000000826 -0.000011090 0.000005580 6 6 0.000022968 0.000007048 0.000017069 7 1 0.000000247 -0.000002858 -0.000003978 8 1 -0.000001467 -0.000006106 0.000001438 9 1 -0.000003283 0.000003144 -0.000005334 10 6 -0.000023497 -0.000004987 -0.000016012 11 1 -0.000004490 0.000007149 -0.000011152 12 1 0.000013779 0.000010039 0.000000711 13 1 -0.000001822 0.000002608 0.000006040 14 7 -0.000032475 0.000004468 -0.000079992 15 6 -0.000081076 -0.000032885 0.000031043 16 6 0.000191369 0.000055542 -0.000116242 17 6 0.000002050 -0.000014948 0.000044615 18 6 -0.000022850 -0.000017028 0.000036863 19 6 0.000018830 0.000008526 -0.000035692 20 6 0.000002358 0.000036300 -0.000003924 21 6 -0.000012448 -0.000018916 0.000019500 22 6 -0.000004614 -0.000004363 0.000009710 23 1 0.000023528 -0.000014443 0.000001353 24 1 0.000009102 0.000003470 -0.000008197 25 1 -0.000001101 -0.000013603 0.000000044 26 1 0.000002520 0.000000792 0.000000349 27 1 -0.000003164 0.000003570 -0.000005317 28 7 -0.000207466 -0.000132938 -0.000044635 29 6 0.000045129 -0.000015055 -0.000140967 30 6 -0.000032109 0.000069511 0.000089795 31 6 0.000020267 -0.000028132 -0.000037510 32 6 0.000011201 0.000001596 -0.000010753 33 6 -0.000024447 0.000009277 0.000011554 34 6 0.000016996 -0.000021955 0.000053335 35 6 -0.000021506 -0.000038856 -0.000030004 36 1 0.000007376 -0.000007203 -0.000013456 37 1 0.000003147 0.000011490 -0.000003616 38 1 -0.000002283 0.000010775 -0.000002233 39 1 -0.000003243 -0.000013665 -0.000000844 40 1 0.000010889 -0.000003280 0.000003074 41 1 -0.000090430 -0.000052234 0.000062693 42 1 -0.000032654 -0.000015539 0.000051883 43 6 0.000118011 0.000318043 -0.000110605 44 6 -0.000130043 -0.000265100 0.000126899 45 6 0.000090871 0.000159462 -0.000041221 46 6 -0.000042883 -0.000069470 -0.000014478 47 6 0.000004429 0.000020208 -0.000001386 48 6 -0.000020240 -0.000052352 0.000030484 49 6 0.000114823 0.000100759 -0.000021443 50 1 0.000041643 -0.000010994 -0.000001257 51 1 -0.000004221 0.000003012 -0.000007088 52 1 -0.000003739 0.000004191 0.000004913 53 1 0.000001785 -0.000011902 0.000009075 54 1 -0.000022392 -0.000010315 -0.000002925 55 8 0.000017200 -0.000024653 0.000065467 56 1 0.000008501 0.000043241 0.000005700 57 8 0.000060840 0.000011316 0.000008112 58 1 -0.000002809 -0.000016654 0.000033315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318043 RMS 0.000055209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252083 RMS 0.000038987 Search for a local minimum. Step number 54 out of a maximum of 319 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 48 50 49 51 52 53 54 DE= -2.13D-05 DEPred=-5.14D-06 R= 4.14D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 5.0972D-01 1.7440D-01 Trust test= 4.14D+00 RLast= 5.81D-02 DXMaxT set to 3.03D-01 ITU= 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00073 0.00149 0.00233 0.00331 0.00354 Eigenvalues --- 0.00387 0.00495 0.00730 0.00895 0.01253 Eigenvalues --- 0.01484 0.01639 0.01747 0.01784 0.02032 Eigenvalues --- 0.02128 0.02222 0.02250 0.02266 0.02279 Eigenvalues --- 0.02280 0.02285 0.02289 0.02291 0.02294 Eigenvalues --- 0.02298 0.02302 0.02302 0.02303 0.02306 Eigenvalues --- 0.02307 0.02309 0.02311 0.02313 0.02325 Eigenvalues --- 0.02329 0.02354 0.02374 0.02453 0.03219 Eigenvalues --- 0.03800 0.04501 0.04708 0.05293 0.05483 Eigenvalues --- 0.05525 0.05551 0.05558 0.05650 0.05682 Eigenvalues --- 0.05691 0.05918 0.06296 0.06538 0.06608 Eigenvalues --- 0.06856 0.08380 0.10388 0.13362 0.15148 Eigenvalues --- 0.15341 0.15524 0.15680 0.15793 0.15902 Eigenvalues --- 0.15965 0.15974 0.15980 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16006 0.16009 0.16013 0.16023 Eigenvalues --- 0.16028 0.16047 0.16132 0.16147 0.16219 Eigenvalues --- 0.16573 0.19499 0.21376 0.21690 0.21909 Eigenvalues --- 0.21976 0.22011 0.22086 0.22134 0.22376 Eigenvalues --- 0.22458 0.23181 0.23300 0.23523 0.24071 Eigenvalues --- 0.24703 0.25111 0.25446 0.26654 0.26881 Eigenvalues --- 0.28757 0.29428 0.29448 0.29832 0.30416 Eigenvalues --- 0.31736 0.32624 0.33343 0.33835 0.34203 Eigenvalues --- 0.34421 0.34904 0.35039 0.35058 0.35076 Eigenvalues --- 0.35146 0.35184 0.35206 0.35276 0.35408 Eigenvalues --- 0.35585 0.35918 0.35935 0.35961 0.35969 Eigenvalues --- 0.35978 0.35987 0.36005 0.36011 0.36012 Eigenvalues --- 0.36021 0.36041 0.36050 0.36161 0.36266 Eigenvalues --- 0.36879 0.37614 0.40885 0.41600 0.42974 Eigenvalues --- 0.43401 0.43630 0.43704 0.43846 0.44081 Eigenvalues --- 0.44931 0.45018 0.46105 0.47633 0.47950 Eigenvalues --- 0.48085 0.48136 0.48314 0.48377 0.48500 Eigenvalues --- 0.48592 0.48644 0.49956 0.59112 0.59570 Eigenvalues --- 0.69640 0.91171 0.94030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 RFO step: Lambda=-1.21421565D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.19017 -0.49484 -0.72445 0.02912 Iteration 1 RMS(Cart)= 0.01680365 RMS(Int)= 0.00009453 Iteration 2 RMS(Cart)= 0.00015994 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90237 0.00003 0.00017 0.00011 0.00028 2.90265 R2 2.89884 -0.00002 0.00038 -0.00042 -0.00004 2.89880 R3 2.90405 0.00001 0.00035 -0.00035 0.00000 2.90406 R4 2.80603 0.00005 -0.00030 0.00029 -0.00001 2.80601 R5 2.05811 -0.00003 0.00043 -0.00043 -0.00000 2.05811 R6 2.06392 0.00001 0.00006 -0.00001 0.00005 2.06397 R7 2.06381 0.00001 0.00004 -0.00005 -0.00002 2.06379 R8 2.06515 0.00000 0.00012 -0.00007 0.00005 2.06520 R9 2.06471 0.00001 0.00016 -0.00014 0.00002 2.06473 R10 2.06139 0.00000 0.00008 -0.00004 0.00003 2.06142 R11 2.06414 0.00001 0.00009 -0.00005 0.00004 2.06418 R12 2.06407 0.00000 0.00014 -0.00012 0.00002 2.06409 R13 2.05834 -0.00000 -0.00009 0.00010 0.00000 2.05834 R14 2.53340 0.00006 -0.00023 0.00025 0.00002 2.53341 R15 1.92165 -0.00001 0.00017 -0.00012 0.00005 1.92170 R16 2.93774 0.00003 -0.00014 0.00014 -0.00000 2.93774 R17 2.32803 0.00005 0.00057 -0.00045 0.00012 2.32815 R18 2.89508 -0.00005 0.00128 -0.00066 0.00063 2.89571 R19 2.80600 0.00012 -0.00177 0.00066 -0.00111 2.80489 R20 2.05918 0.00000 -0.00030 0.00035 0.00005 2.05923 R21 2.63602 -0.00000 0.00002 -0.00032 -0.00029 2.63573 R22 2.63989 0.00002 0.00040 -0.00015 0.00025 2.64014 R23 2.63207 0.00003 0.00038 -0.00016 0.00023 2.63229 R24 2.04547 0.00000 0.00004 -0.00002 0.00002 2.04549 R25 2.62709 -0.00001 0.00017 -0.00027 -0.00010 2.62699 R26 2.04762 0.00000 0.00013 -0.00010 0.00002 2.04765 R27 2.63094 0.00002 0.00033 -0.00014 0.00018 2.63113 R28 2.04719 0.00000 0.00013 -0.00010 0.00003 2.04722 R29 2.62723 0.00000 0.00009 -0.00021 -0.00012 2.62711 R30 2.04769 0.00000 0.00014 -0.00010 0.00003 2.04772 R31 2.04648 0.00001 0.00010 -0.00017 -0.00007 2.04641 R32 2.78145 0.00004 0.00369 -0.00239 0.00130 2.78275 R33 2.56682 -0.00020 -0.00021 -0.00020 -0.00041 2.56641 R34 2.86646 0.00004 -0.00055 -0.00001 -0.00057 2.86589 R35 2.05626 0.00010 -0.00100 0.00091 -0.00009 2.05616 R36 2.06521 -0.00004 -0.00023 0.00012 -0.00012 2.06509 R37 2.63839 0.00001 -0.00218 0.00116 -0.00102 2.63737 R38 2.63657 -0.00004 0.00286 -0.00193 0.00093 2.63751 R39 2.62958 -0.00001 0.00237 -0.00138 0.00099 2.63057 R40 2.04968 0.00001 0.00011 -0.00008 0.00004 2.04972 R41 2.63003 0.00002 -0.00185 0.00100 -0.00085 2.62918 R42 2.04756 0.00000 0.00008 -0.00007 0.00001 2.04758 R43 2.63050 -0.00001 0.00240 -0.00133 0.00106 2.63156 R44 2.04727 0.00000 0.00015 -0.00012 0.00003 2.04730 R45 2.62950 0.00005 -0.00206 0.00110 -0.00096 2.62854 R46 2.04751 0.00000 0.00010 -0.00010 0.00001 2.04752 R47 2.04645 -0.00000 -0.00012 0.00010 -0.00001 2.04643 R48 2.84656 0.00012 0.00024 -0.00011 0.00013 2.84669 R49 2.33669 -0.00007 0.00061 -0.00041 0.00020 2.33689 R50 2.63697 -0.00006 0.00022 -0.00009 0.00013 2.63711 R51 2.63841 -0.00006 0.00015 -0.00033 -0.00018 2.63823 R52 2.62974 0.00007 -0.00002 -0.00006 -0.00008 2.62966 R53 2.04671 -0.00001 0.00024 -0.00016 0.00009 2.04680 R54 2.62965 -0.00001 0.00043 -0.00024 0.00019 2.62984 R55 2.04701 0.00001 0.00008 -0.00005 0.00003 2.04704 R56 2.63117 0.00001 0.00011 -0.00018 -0.00007 2.63110 R57 2.04702 0.00000 0.00009 -0.00009 -0.00000 2.04702 R58 2.62798 0.00006 0.00035 -0.00017 0.00018 2.62816 R59 2.04711 0.00000 0.00013 -0.00010 0.00003 2.04714 R60 2.04727 0.00002 0.00029 -0.00026 0.00003 2.04730 A1 1.91422 -0.00002 0.00070 -0.00076 -0.00006 1.91417 A2 1.93228 0.00001 -0.00028 0.00007 -0.00021 1.93207 A3 1.92354 0.00002 -0.00192 0.00212 0.00020 1.92374 A4 1.91431 0.00000 0.00025 -0.00021 0.00004 1.91435 A5 1.85169 -0.00001 0.00055 -0.00046 0.00009 1.85178 A6 1.92614 -0.00000 0.00074 -0.00080 -0.00005 1.92609 A7 1.93863 0.00000 0.00000 -0.00010 -0.00009 1.93854 A8 1.91485 -0.00001 0.00021 -0.00003 0.00018 1.91503 A9 1.92969 0.00000 -0.00000 0.00000 0.00000 1.92970 A10 1.89424 0.00001 -0.00034 0.00029 -0.00005 1.89419 A11 1.89691 -0.00001 -0.00037 0.00019 -0.00018 1.89673 A12 1.88842 0.00000 0.00050 -0.00036 0.00014 1.88856 A13 1.93901 -0.00000 0.00022 -0.00018 0.00004 1.93905 A14 1.93864 -0.00000 0.00019 -0.00017 0.00002 1.93866 A15 1.91763 0.00001 -0.00013 0.00017 0.00004 1.91767 A16 1.89376 0.00000 -0.00002 -0.00004 -0.00005 1.89371 A17 1.88604 -0.00000 -0.00010 0.00001 -0.00009 1.88595 A18 1.88717 0.00000 -0.00018 0.00023 0.00005 1.88722 A19 1.93029 0.00001 -0.00011 0.00021 0.00010 1.93039 A20 1.91565 0.00002 -0.00028 0.00016 -0.00012 1.91553 A21 1.93752 -0.00001 0.00019 -0.00033 -0.00014 1.93738 A22 1.88747 -0.00001 -0.00002 0.00004 0.00002 1.88749 A23 1.89766 0.00000 -0.00020 0.00017 -0.00003 1.89763 A24 1.89414 -0.00001 0.00042 -0.00024 0.00017 1.89431 A25 2.21109 0.00004 -0.00017 0.00029 0.00010 2.21119 A26 2.05702 -0.00001 0.00063 -0.00063 -0.00002 2.05700 A27 2.01281 -0.00003 0.00041 -0.00051 -0.00012 2.01269 A28 2.03959 -0.00002 -0.00039 0.00052 0.00013 2.03972 A29 2.18228 0.00005 -0.00042 0.00029 -0.00013 2.18215 A30 2.06108 -0.00003 0.00081 -0.00079 0.00001 2.06109 A31 1.98198 0.00010 0.00022 -0.00090 -0.00068 1.98130 A32 2.01734 -0.00011 -0.00099 0.00156 0.00056 2.01790 A33 1.77617 -0.00001 -0.00039 0.00016 -0.00023 1.77594 A34 1.98320 -0.00003 0.00112 -0.00067 0.00045 1.98365 A35 1.85814 -0.00001 -0.00079 0.00013 -0.00066 1.85748 A36 1.81731 0.00008 0.00067 -0.00023 0.00045 1.81776 A37 2.11759 -0.00000 -0.00012 -0.00015 -0.00026 2.11733 A38 2.09477 -0.00000 -0.00021 0.00023 0.00002 2.09479 A39 2.06763 0.00000 0.00026 -0.00004 0.00021 2.06784 A40 2.10754 0.00001 -0.00031 0.00018 -0.00013 2.10740 A41 2.10026 0.00000 0.00022 -0.00014 0.00008 2.10034 A42 2.07539 -0.00001 0.00009 -0.00004 0.00005 2.07544 A43 2.10047 -0.00001 0.00013 -0.00013 0.00000 2.10047 A44 2.08541 0.00001 -0.00003 0.00002 -0.00001 2.08539 A45 2.09730 0.00001 -0.00010 0.00011 0.00001 2.09731 A46 2.08223 0.00000 0.00010 -0.00001 0.00009 2.08232 A47 2.10068 0.00001 -0.00017 0.00014 -0.00003 2.10065 A48 2.10027 -0.00002 0.00007 -0.00012 -0.00006 2.10021 A49 2.09889 0.00001 -0.00017 0.00011 -0.00006 2.09882 A50 2.09726 -0.00002 -0.00002 -0.00009 -0.00011 2.09715 A51 2.08704 0.00001 0.00019 -0.00001 0.00017 2.08721 A52 2.10952 -0.00001 -0.00000 -0.00010 -0.00010 2.10942 A53 2.09595 0.00002 -0.00066 0.00047 -0.00019 2.09575 A54 2.07770 -0.00001 0.00066 -0.00037 0.00030 2.07800 A55 2.01181 0.00022 0.00021 -0.00083 -0.00062 2.01118 A56 2.11342 -0.00007 0.00051 0.00052 0.00104 2.11445 A57 2.14730 -0.00015 -0.00054 0.00048 -0.00006 2.14723 A58 2.00596 0.00013 -0.00429 0.00217 -0.00211 2.00385 A59 1.88219 -0.00003 -0.00123 0.00088 -0.00036 1.88184 A60 1.89075 -0.00000 0.00048 -0.00010 0.00038 1.89113 A61 1.91443 -0.00006 0.00233 -0.00113 0.00120 1.91563 A62 1.90406 -0.00007 0.00152 -0.00146 0.00006 1.90412 A63 1.86092 0.00003 0.00157 -0.00052 0.00105 1.86197 A64 2.07803 -0.00010 0.00468 -0.00290 0.00179 2.07982 A65 2.13180 0.00007 -0.00401 0.00220 -0.00182 2.12999 A66 2.07242 0.00003 -0.00056 0.00061 0.00005 2.07246 A67 2.10789 -0.00001 0.00036 -0.00033 0.00003 2.10792 A68 2.08724 0.00001 0.00049 -0.00006 0.00043 2.08767 A69 2.08805 -0.00000 -0.00085 0.00040 -0.00045 2.08759 A70 2.09563 -0.00000 -0.00002 -0.00003 -0.00005 2.09558 A71 2.09040 -0.00001 -0.00081 0.00033 -0.00048 2.08992 A72 2.09712 0.00001 0.00082 -0.00029 0.00053 2.09766 A73 2.08651 -0.00000 0.00003 -0.00001 0.00002 2.08653 A74 2.09852 0.00001 0.00075 -0.00035 0.00040 2.09892 A75 2.09813 -0.00000 -0.00077 0.00035 -0.00042 2.09771 A76 2.09861 0.00001 -0.00025 0.00021 -0.00004 2.09857 A77 2.09579 -0.00000 -0.00080 0.00047 -0.00033 2.09545 A78 2.08879 -0.00000 0.00105 -0.00068 0.00038 2.08916 A79 2.10526 -0.00002 0.00047 -0.00046 0.00001 2.10527 A80 2.09463 -0.00001 -0.00038 -0.00005 -0.00044 2.09419 A81 2.08320 0.00003 -0.00007 0.00050 0.00043 2.08363 A82 2.08553 -0.00025 0.00159 -0.00184 -0.00025 2.08528 A83 2.12794 0.00012 -0.00038 0.00070 0.00031 2.12825 A84 2.06971 0.00013 -0.00121 0.00115 -0.00006 2.06965 A85 2.11562 -0.00002 -0.00197 -0.00020 -0.00217 2.11345 A86 2.07619 -0.00007 0.00235 -0.00021 0.00214 2.07833 A87 2.08752 0.00009 -0.00044 0.00047 0.00003 2.08755 A88 2.09616 -0.00005 0.00035 -0.00033 0.00002 2.09617 A89 2.09870 0.00004 0.00011 -0.00009 0.00002 2.09873 A90 2.08830 0.00001 -0.00046 0.00042 -0.00005 2.08826 A91 2.09776 -0.00000 0.00010 -0.00009 0.00001 2.09777 A92 2.08791 0.00001 -0.00041 0.00029 -0.00012 2.08779 A93 2.09751 -0.00001 0.00031 -0.00020 0.00011 2.09762 A94 2.09082 0.00001 -0.00038 0.00028 -0.00010 2.09071 A95 2.09624 -0.00002 0.00034 -0.00025 0.00009 2.09633 A96 2.09613 0.00000 0.00004 -0.00003 0.00001 2.09614 A97 2.09771 -0.00001 0.00020 -0.00010 0.00011 2.09782 A98 2.09685 0.00001 0.00018 -0.00004 0.00014 2.09699 A99 2.08862 0.00000 -0.00038 0.00013 -0.00025 2.08836 A100 2.09629 -0.00004 0.00018 -0.00024 -0.00006 2.09623 A101 2.09349 0.00002 0.00059 -0.00012 0.00047 2.09396 A102 2.09340 0.00003 -0.00076 0.00035 -0.00041 2.09299 D1 3.11428 -0.00000 0.00055 0.00060 0.00115 3.11543 D2 -1.07462 0.00000 0.00027 0.00088 0.00115 -1.07347 D3 1.00683 0.00000 0.00102 0.00042 0.00143 1.00826 D4 -1.05406 -0.00001 0.00115 -0.00012 0.00103 -1.05304 D5 1.04022 -0.00000 0.00086 0.00016 0.00103 1.04125 D6 3.12167 -0.00000 0.00162 -0.00030 0.00131 3.12299 D7 1.08189 0.00001 0.00059 0.00037 0.00096 1.08285 D8 -3.10701 0.00001 0.00030 0.00065 0.00095 -3.10605 D9 -1.02556 0.00001 0.00106 0.00019 0.00124 -1.02431 D10 -3.13242 -0.00000 0.00313 -0.00186 0.00127 -3.13114 D11 -1.02265 -0.00000 0.00339 -0.00215 0.00125 -1.02140 D12 1.06465 -0.00000 0.00321 -0.00186 0.00134 1.06599 D13 1.02513 0.00000 0.00287 -0.00133 0.00154 1.02667 D14 3.13490 -0.00000 0.00313 -0.00161 0.00151 3.13641 D15 -1.06099 -0.00000 0.00294 -0.00133 0.00161 -1.05938 D16 -1.05521 0.00001 0.00154 -0.00000 0.00153 -1.05368 D17 1.05455 0.00000 0.00180 -0.00029 0.00151 1.05606 D18 -3.14133 0.00001 0.00161 -0.00001 0.00160 -3.13973 D19 -3.12634 0.00002 -0.00147 0.00187 0.00040 -3.12594 D20 -1.04519 0.00002 -0.00174 0.00215 0.00041 -1.04478 D21 1.04878 0.00001 -0.00128 0.00174 0.00046 1.04924 D22 -1.01155 0.00000 -0.00061 0.00083 0.00022 -1.01133 D23 1.06960 0.00000 -0.00087 0.00111 0.00023 1.06983 D24 -3.11961 -0.00000 -0.00041 0.00070 0.00028 -3.11933 D25 1.02241 -0.00001 0.00065 -0.00033 0.00032 1.02273 D26 3.10356 -0.00001 0.00038 -0.00005 0.00033 3.10389 D27 -1.08565 -0.00001 0.00084 -0.00046 0.00038 -1.08527 D28 -1.06818 0.00000 0.00465 -0.00194 0.00271 -1.06547 D29 2.14929 -0.00002 -0.00887 0.01231 0.00344 2.15273 D30 -3.13925 0.00002 0.00451 -0.00189 0.00262 -3.13663 D31 0.07823 -0.00000 -0.00900 0.01235 0.00335 0.08158 D32 1.07138 0.00002 0.00349 -0.00095 0.00255 1.07393 D33 -1.99433 -0.00000 -0.01002 0.01330 0.00328 -1.99105 D34 -3.12193 -0.00001 -0.00652 0.00535 -0.00117 -3.12309 D35 -0.00430 -0.00000 -0.00655 0.00634 -0.00021 -0.00451 D36 -0.05455 0.00002 0.00671 -0.00859 -0.00188 -0.05643 D37 3.06307 0.00002 0.00668 -0.00760 -0.00092 3.06215 D38 1.38340 -0.00000 -0.00762 0.01188 0.00426 1.38766 D39 -0.95383 0.00006 -0.00852 0.01223 0.00370 -0.95013 D40 -2.91021 0.00001 -0.00867 0.01175 0.00307 -2.90713 D41 -1.73594 -0.00001 -0.00757 0.01095 0.00337 -1.73257 D42 2.21001 0.00006 -0.00848 0.01129 0.00282 2.21283 D43 0.25363 0.00001 -0.00863 0.01081 0.00219 0.25582 D44 0.24196 0.00002 0.00421 -0.00483 -0.00062 0.24134 D45 -2.98680 0.00003 0.00331 -0.00432 -0.00101 -2.98782 D46 2.59518 -0.00008 0.00411 -0.00412 -0.00001 2.59517 D47 -0.63359 -0.00007 0.00321 -0.00361 -0.00040 -0.63399 D48 -1.69801 -0.00001 0.00502 -0.00466 0.00036 -1.69765 D49 1.35641 0.00000 0.00413 -0.00415 -0.00003 1.35638 D50 -1.94265 -0.00003 0.00374 -0.00085 0.00288 -1.93977 D51 1.35079 0.00000 0.00253 -0.00210 0.00043 1.35121 D52 2.00385 -0.00002 0.00324 -0.00040 0.00284 2.00669 D53 -0.98590 0.00001 0.00203 -0.00165 0.00038 -0.98551 D54 -0.01041 -0.00004 0.00323 -0.00010 0.00313 -0.00727 D55 -3.00015 -0.00001 0.00202 -0.00135 0.00068 -2.99948 D56 3.06804 0.00001 -0.00138 0.00071 -0.00066 3.06737 D57 -0.07327 0.00000 -0.00184 0.00134 -0.00050 -0.07376 D58 0.01230 0.00000 -0.00047 0.00020 -0.00027 0.01203 D59 -3.12901 -0.00000 -0.00093 0.00083 -0.00010 -3.12911 D60 -3.07109 -0.00001 0.00144 -0.00079 0.00065 -3.07045 D61 0.07636 -0.00002 0.00127 -0.00122 0.00005 0.07641 D62 -0.01420 -0.00000 0.00055 -0.00030 0.00024 -0.01395 D63 3.13326 -0.00001 0.00038 -0.00073 -0.00035 3.13290 D64 -0.00293 0.00000 0.00009 0.00007 0.00017 -0.00276 D65 3.13567 -0.00000 0.00008 0.00022 0.00030 3.13597 D66 3.13838 0.00001 0.00055 -0.00055 0.00000 3.13839 D67 -0.00621 0.00000 0.00053 -0.00040 0.00013 -0.00607 D68 -0.00481 -0.00000 0.00021 -0.00025 -0.00004 -0.00484 D69 3.13781 -0.00000 0.00022 -0.00009 0.00013 3.13795 D70 3.13980 0.00000 0.00023 -0.00040 -0.00017 3.13963 D71 -0.00076 0.00000 0.00024 -0.00023 0.00000 -0.00076 D72 0.00293 0.00000 -0.00014 0.00015 0.00001 0.00294 D73 -3.13768 0.00001 -0.00056 0.00062 0.00006 -3.13762 D74 -3.13969 0.00000 -0.00014 -0.00001 -0.00016 -3.13985 D75 0.00288 0.00000 -0.00057 0.00046 -0.00011 0.00278 D76 0.00672 0.00000 -0.00025 0.00013 -0.00012 0.00660 D77 -3.14068 0.00001 -0.00009 0.00056 0.00047 -3.14021 D78 -3.13585 -0.00000 0.00017 -0.00034 -0.00017 -3.13602 D79 -0.00006 0.00000 0.00033 0.00009 0.00042 0.00036 D80 1.20798 -0.00001 -0.00241 -0.00323 -0.00564 1.20234 D81 -2.93404 -0.00003 -0.00326 -0.00254 -0.00580 -2.93984 D82 -0.92623 -0.00001 -0.00181 -0.00275 -0.00456 -0.93079 D83 -2.08874 -0.00003 -0.00107 -0.00196 -0.00303 -2.09177 D84 0.05242 -0.00004 -0.00192 -0.00127 -0.00319 0.04924 D85 2.06024 -0.00003 -0.00047 -0.00148 -0.00195 2.05829 D86 3.03344 -0.00002 -0.00194 0.00065 -0.00130 3.03215 D87 -0.10304 0.00003 -0.00182 -0.00064 -0.00245 -0.10550 D88 0.05575 -0.00002 -0.00333 -0.00058 -0.00391 0.05183 D89 -3.08074 0.00002 -0.00320 -0.00187 -0.00507 -3.08581 D90 -2.51074 0.00000 0.01315 0.00515 0.01830 -2.49244 D91 0.67793 0.00001 0.01053 0.00733 0.01785 0.69578 D92 1.64869 -0.00001 0.01601 0.00332 0.01934 1.66803 D93 -1.44583 -0.00000 0.01339 0.00550 0.01890 -1.42693 D94 -0.38372 0.00004 0.01195 0.00542 0.01737 -0.36635 D95 2.80494 0.00004 0.00933 0.00760 0.01692 2.82187 D96 -3.08567 0.00000 -0.00405 0.00313 -0.00092 -3.08659 D97 0.05773 0.00000 -0.00448 0.00328 -0.00121 0.05652 D98 0.01046 -0.00000 -0.00162 0.00108 -0.00055 0.00992 D99 -3.12932 -0.00000 -0.00206 0.00122 -0.00083 -3.13016 D100 3.08854 -0.00001 0.00367 -0.00274 0.00093 3.08946 D101 -0.06782 -0.00001 0.00487 -0.00327 0.00159 -0.06623 D102 -0.00613 0.00000 0.00091 -0.00047 0.00044 -0.00569 D103 3.12070 0.00000 0.00211 -0.00101 0.00110 3.12180 D104 -0.00684 0.00000 0.00066 -0.00055 0.00011 -0.00673 D105 -3.13950 -0.00000 0.00136 -0.00093 0.00043 -3.13907 D106 3.13294 -0.00000 0.00110 -0.00069 0.00040 3.13334 D107 0.00029 -0.00000 0.00179 -0.00107 0.00072 0.00100 D108 -0.00126 0.00000 0.00101 -0.00059 0.00043 -0.00084 D109 -3.13534 0.00001 0.00072 0.00030 0.00103 -3.13432 D110 3.13136 0.00000 0.00031 -0.00020 0.00010 3.13146 D111 -0.00272 0.00001 0.00001 0.00069 0.00070 -0.00202 D112 0.00556 -0.00000 -0.00172 0.00119 -0.00053 0.00503 D113 -3.13340 0.00001 -0.00221 0.00168 -0.00053 -3.13393 D114 3.13964 -0.00001 -0.00142 0.00029 -0.00113 3.13852 D115 0.00068 0.00000 -0.00191 0.00079 -0.00112 -0.00044 D116 -0.00182 -0.00000 0.00075 -0.00066 0.00009 -0.00173 D117 -3.12875 0.00000 -0.00044 -0.00012 -0.00056 -3.12930 D118 3.13714 -0.00001 0.00123 -0.00114 0.00009 3.13723 D119 0.01022 -0.00001 0.00005 -0.00061 -0.00056 0.00966 D120 1.39017 0.00008 0.02067 0.00406 0.02473 1.41490 D121 -1.84607 0.00011 0.01989 0.00483 0.02472 -1.82135 D122 -1.75636 0.00004 0.02055 0.00530 0.02585 -1.73051 D123 1.29058 0.00007 0.01977 0.00607 0.02584 1.31643 D124 3.05447 0.00001 0.00009 0.00043 0.00051 3.05498 D125 -0.08017 0.00002 0.00072 0.00038 0.00110 -0.07907 D126 0.00812 -0.00001 0.00072 -0.00031 0.00041 0.00854 D127 -3.12651 -0.00000 0.00136 -0.00036 0.00100 -3.12551 D128 -3.06470 -0.00001 0.00152 -0.00096 0.00056 -3.06414 D129 0.07743 0.00000 -0.00145 0.00119 -0.00026 0.07717 D130 -0.01620 0.00001 0.00066 -0.00024 0.00043 -0.01578 D131 3.12593 0.00002 -0.00230 0.00191 -0.00040 3.12554 D132 0.00392 0.00000 -0.00081 0.00016 -0.00066 0.00326 D133 -3.13697 -0.00000 -0.00057 0.00001 -0.00057 -3.13753 D134 3.13859 -0.00000 -0.00145 0.00020 -0.00124 3.13735 D135 -0.00229 -0.00001 -0.00121 0.00006 -0.00115 -0.00344 D136 -0.00791 0.00000 -0.00049 0.00055 0.00006 -0.00785 D137 3.13754 -0.00000 0.00013 0.00006 0.00020 3.13773 D138 3.13297 0.00001 -0.00073 0.00069 -0.00003 3.13294 D139 -0.00477 0.00000 -0.00011 0.00021 0.00010 -0.00467 D140 -0.00020 -0.00001 0.00188 -0.00109 0.00078 0.00059 D141 -3.13809 -0.00001 0.00133 -0.00068 0.00065 -3.13744 D142 3.13755 0.00000 0.00126 -0.00061 0.00065 3.13820 D143 -0.00034 0.00000 0.00071 -0.00020 0.00051 0.00017 D144 0.01228 -0.00000 -0.00196 0.00094 -0.00103 0.01126 D145 -3.12985 -0.00002 0.00101 -0.00121 -0.00020 -3.13006 D146 -3.13299 -0.00000 -0.00142 0.00052 -0.00089 -3.13389 D147 0.00806 -0.00002 0.00155 -0.00162 -0.00007 0.00799 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.083951 0.001800 NO RMS Displacement 0.016810 0.001200 NO Predicted change in Energy=-5.534142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401943 1.728523 2.171139 2 6 0 -1.738840 3.113898 2.151750 3 1 0 -1.839201 3.582363 1.173684 4 1 0 -2.211211 3.759079 2.895741 5 1 0 -0.676925 3.034321 2.394055 6 6 0 -2.209557 1.083140 3.549386 7 1 0 -2.664245 0.090026 3.585683 8 1 0 -1.148968 0.988040 3.794137 9 1 0 -2.681014 1.699107 4.316383 10 6 0 -3.902032 1.839874 1.856547 11 1 0 -4.375106 0.855767 1.886331 12 1 0 -4.389130 2.474111 2.600546 13 1 0 -4.063033 2.275600 0.871336 14 7 0 -1.735542 0.826851 1.197609 15 6 0 -1.651047 1.002258 -0.128803 16 6 0 -0.917819 -0.103890 -0.938463 17 6 0 -1.782157 -1.340651 -1.205700 18 6 0 -3.162304 -1.317482 -1.005620 19 6 0 -3.948248 -2.419252 -1.335319 20 6 0 -3.366396 -3.561196 -1.873751 21 6 0 -1.990557 -3.590033 -2.085470 22 6 0 -1.208230 -2.488536 -1.757836 23 1 0 -0.140248 -2.531432 -1.931826 24 1 0 -1.523121 -4.471675 -2.507864 25 1 0 -3.977044 -4.419425 -2.127092 26 1 0 -5.017890 -2.381027 -1.166430 27 1 0 -3.639963 -0.439280 -0.590592 28 7 0 0.458259 -0.425776 -0.484705 29 6 0 1.533302 -0.027085 -1.408705 30 6 0 1.736022 1.470026 -1.541118 31 6 0 2.064192 2.004276 -2.787988 32 6 0 2.321653 3.364409 -2.934686 33 6 0 2.245826 4.210991 -1.833198 34 6 0 1.910296 3.688078 -0.586918 35 6 0 1.658504 2.327710 -0.442768 36 1 0 1.387510 1.937707 0.530468 37 1 0 1.841909 4.340981 0.275064 38 1 0 2.438990 5.271123 -1.945129 39 1 0 2.572624 3.761770 -3.910984 40 1 0 2.117896 1.352296 -3.653165 41 1 0 2.455143 -0.494410 -1.068520 42 1 0 1.313757 -0.446656 -2.393577 43 6 0 0.673914 -1.193507 0.614605 44 6 0 2.078172 -1.614957 0.960568 45 6 0 2.944928 -0.751636 1.632001 46 6 0 4.201140 -1.196363 2.032727 47 6 0 4.600398 -2.501875 1.762694 48 6 0 3.734919 -3.366378 1.097767 49 6 0 2.475259 -2.928415 0.703222 50 1 0 1.801337 -3.608045 0.195628 51 1 0 4.038241 -4.384973 0.887993 52 1 0 5.579962 -2.845582 2.072080 53 1 0 4.866257 -0.520760 2.556760 54 1 0 2.641706 0.265013 1.850239 55 8 0 -0.252179 -1.564825 1.345166 56 1 0 -0.773222 0.384946 -1.901569 57 8 0 -2.127636 1.954835 -0.747912 58 1 0 -1.351882 -0.048153 1.545885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1562601 0.1384296 0.1106054 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2937.9216756488 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.02D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 7.23D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999974 0.000722 -0.002456 -0.006679 Ang= 0.82 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47688507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2202 781. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3811. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3241 1478. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -1267.99849556 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019359 0.000053152 0.000070113 2 6 0.000035599 -0.000010389 0.000002493 3 1 -0.000038871 -0.000009344 -0.000009078 4 1 -0.000020666 -0.000009539 -0.000038295 5 1 -0.000012393 -0.000006966 0.000006000 6 6 0.000009386 -0.000006928 -0.000002566 7 1 0.000001126 -0.000000082 0.000008329 8 1 0.000002369 -0.000001466 -0.000008753 9 1 0.000002769 -0.000009228 0.000002830 10 6 -0.000038044 -0.000019213 -0.000030797 11 1 -0.000004310 0.000004193 -0.000001212 12 1 0.000040577 0.000011741 -0.000000923 13 1 0.000000220 0.000010362 0.000012644 14 7 -0.000041162 -0.000047034 -0.000119538 15 6 -0.000090029 0.000014025 0.000224592 16 6 0.000356894 0.000293078 -0.000399926 17 6 -0.000068521 -0.000147005 0.000213099 18 6 0.000006524 0.000021340 -0.000104424 19 6 -0.000009903 0.000033569 0.000024018 20 6 0.000013634 -0.000012751 0.000003796 21 6 -0.000016654 0.000015613 -0.000039490 22 6 -0.000000275 0.000105667 0.000065872 23 1 0.000029690 -0.000037247 0.000014714 24 1 0.000004377 0.000009203 0.000007301 25 1 -0.000006594 -0.000015006 0.000008517 26 1 -0.000006271 -0.000006513 0.000002710 27 1 0.000004928 -0.000004775 -0.000014734 28 7 -0.000059888 -0.000505162 0.000027321 29 6 -0.000078790 0.000160272 -0.000301075 30 6 -0.000349688 0.000229814 0.000198622 31 6 0.000234721 -0.000061548 0.000238864 32 6 0.000096787 -0.000161646 -0.000285053 33 6 -0.000303561 0.000208447 -0.000041934 34 6 0.000237410 -0.000020934 0.000328778 35 6 0.000054449 -0.000215511 -0.000203357 36 1 0.000017091 0.000007507 0.000014590 37 1 0.000001224 0.000012685 -0.000017482 38 1 -0.000002087 -0.000038543 0.000004908 39 1 -0.000024116 0.000004081 0.000027877 40 1 -0.000012133 0.000033315 -0.000039906 41 1 -0.000095135 -0.000065720 0.000111251 42 1 -0.000073957 -0.000069181 0.000008190 43 6 0.000005488 0.000433738 -0.000226459 44 6 -0.000133082 -0.000301922 0.000233502 45 6 0.000077178 0.000185817 -0.000106100 46 6 -0.000033964 -0.000130895 -0.000022985 47 6 0.000017238 0.000070595 0.000011456 48 6 -0.000017327 -0.000043500 0.000021973 49 6 0.000113520 0.000106364 -0.000009787 50 1 0.000074092 -0.000002158 -0.000001808 51 1 -0.000010977 0.000000637 0.000011080 52 1 -0.000006400 0.000010627 0.000007652 53 1 0.000001503 -0.000028141 -0.000002366 54 1 0.000008842 0.000006241 -0.000014898 55 8 0.000099345 -0.000037161 0.000148939 56 1 -0.000024614 0.000028452 0.000024936 57 8 0.000032779 -0.000041850 -0.000082130 58 1 -0.000019707 -0.000003177 0.000038108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505162 RMS 0.000117442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490965 RMS 0.000079002 Search for a local minimum. Step number 55 out of a maximum of 319 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 48 49 51 52 53 54 55 DE= -2.14D-06 DEPred=-5.53D-06 R= 3.88D-01 Trust test= 3.88D-01 RLast= 7.03D-02 DXMaxT set to 3.03D-01 ITU= 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- -2.43265 0.00001 0.00132 0.00239 0.00328 Eigenvalues --- 0.00355 0.00387 0.00498 0.00684 0.00871 Eigenvalues --- 0.01305 0.01480 0.01660 0.01749 0.01791 Eigenvalues --- 0.02024 0.02139 0.02224 0.02256 0.02268 Eigenvalues --- 0.02278 0.02281 0.02287 0.02290 0.02294 Eigenvalues --- 0.02294 0.02300 0.02301 0.02302 0.02303 Eigenvalues --- 0.02306 0.02307 0.02310 0.02310 0.02315 Eigenvalues --- 0.02326 0.02341 0.02373 0.02436 0.02455 Eigenvalues --- 0.03307 0.03841 0.04646 0.04727 0.05289 Eigenvalues --- 0.05477 0.05529 0.05553 0.05579 0.05680 Eigenvalues --- 0.05683 0.05696 0.05893 0.06274 0.06617 Eigenvalues --- 0.06774 0.07357 0.08358 0.10431 0.13469 Eigenvalues --- 0.15274 0.15364 0.15488 0.15716 0.15894 Eigenvalues --- 0.15953 0.15966 0.15982 0.15990 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16021 Eigenvalues --- 0.16025 0.16045 0.16109 0.16133 0.16183 Eigenvalues --- 0.16400 0.16932 0.19436 0.21217 0.21776 Eigenvalues --- 0.21965 0.21988 0.22013 0.22081 0.22127 Eigenvalues --- 0.22421 0.22805 0.23182 0.23479 0.23628 Eigenvalues --- 0.24207 0.24730 0.25125 0.25693 0.26815 Eigenvalues --- 0.27386 0.28807 0.29441 0.29553 0.29891 Eigenvalues --- 0.30272 0.31694 0.32587 0.33678 0.34109 Eigenvalues --- 0.34414 0.34875 0.35024 0.35057 0.35075 Eigenvalues --- 0.35143 0.35181 0.35202 0.35272 0.35405 Eigenvalues --- 0.35520 0.35711 0.35930 0.35957 0.35966 Eigenvalues --- 0.35974 0.35987 0.36004 0.36010 0.36011 Eigenvalues --- 0.36014 0.36035 0.36058 0.36103 0.36174 Eigenvalues --- 0.36243 0.37113 0.37930 0.41344 0.41683 Eigenvalues --- 0.43109 0.43528 0.43640 0.43711 0.43853 Eigenvalues --- 0.44152 0.44826 0.46109 0.47392 0.47848 Eigenvalues --- 0.47981 0.48110 0.48211 0.48355 0.48453 Eigenvalues --- 0.48588 0.48641 0.49771 0.57715 0.59236 Eigenvalues --- 0.65166 0.90252 0.93506 Eigenvalue 2 is 6.55D-06 Eigenvector: D122 D123 D120 D121 D92 1 0.37725 0.37694 0.36079 0.36049 0.26491 D93 D90 D91 D94 D95 1 0.25748 0.25005 0.24263 0.23631 0.22888 Use linear search instead of GDIIS. RFO step: Lambda=-2.43264818D+00 EMin=-2.43264754D+00 I= 1 Eig= -2.43D+00 Dot1= -7.49D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.49D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.68D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.303) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.29354393 RMS(Int)= 0.01542554 Iteration 2 RMS(Cart)= 0.11000839 RMS(Int)= 0.00177734 Iteration 3 RMS(Cart)= 0.00533537 RMS(Int)= 0.00048816 Iteration 4 RMS(Cart)= 0.00000771 RMS(Int)= 0.00048815 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90265 -0.00004 0.00000 -0.05199 -0.05199 2.85066 R2 2.89880 -0.00001 0.00000 0.00768 0.00768 2.90648 R3 2.90406 0.00001 0.00000 0.00052 0.00052 2.90457 R4 2.80601 0.00001 0.00000 -0.02803 -0.02803 2.77798 R5 2.05811 -0.00004 0.00000 -0.00267 -0.00267 2.05543 R6 2.06397 -0.00001 0.00000 -0.01464 -0.01464 2.04934 R7 2.06379 0.00001 0.00000 0.00286 0.00286 2.06665 R8 2.06520 -0.00001 0.00000 -0.00851 -0.00851 2.05669 R9 2.06473 -0.00000 0.00000 -0.00638 -0.00638 2.05835 R10 2.06142 -0.00001 0.00000 -0.00783 -0.00783 2.05359 R11 2.06418 0.00000 0.00000 -0.00680 -0.00680 2.05737 R12 2.06409 -0.00001 0.00000 -0.00651 -0.00651 2.05758 R13 2.05834 0.00000 0.00000 0.00290 0.00290 2.06125 R14 2.53341 0.00006 0.00000 -0.00620 -0.00620 2.52722 R15 1.92170 -0.00001 0.00000 0.00115 0.00115 1.92284 R16 2.93774 -0.00001 0.00000 -0.02140 -0.02140 2.91634 R17 2.32815 -0.00004 0.00000 -0.04760 -0.04760 2.28055 R18 2.89571 -0.00018 0.00000 -0.09001 -0.09001 2.80570 R19 2.80489 0.00028 0.00000 0.10733 0.10733 2.91222 R20 2.05923 -0.00001 0.00000 -0.01091 -0.01091 2.04832 R21 2.63573 0.00009 0.00000 0.05959 0.05955 2.69528 R22 2.64014 -0.00008 0.00000 -0.06256 -0.06250 2.57764 R23 2.63229 -0.00003 0.00000 -0.03970 -0.03979 2.59250 R24 2.04549 -0.00001 0.00000 -0.00929 -0.00929 2.03620 R25 2.62699 0.00000 0.00000 0.00613 0.00607 2.63306 R26 2.04765 -0.00001 0.00000 -0.00534 -0.00534 2.04231 R27 2.63113 -0.00003 0.00000 -0.03228 -0.03224 2.59889 R28 2.04722 -0.00001 0.00000 -0.00608 -0.00608 2.04114 R29 2.62711 0.00002 0.00000 0.01248 0.01257 2.63968 R30 2.04772 -0.00001 0.00000 -0.00811 -0.00811 2.03961 R31 2.04641 0.00004 0.00000 0.01688 0.01688 2.06329 R32 2.78275 -0.00011 0.00000 -0.11300 -0.11300 2.66975 R33 2.56641 -0.00025 0.00000 -0.02839 -0.02839 2.53802 R34 2.86589 0.00019 0.00000 0.09866 0.09866 2.96456 R35 2.05616 0.00012 0.00000 0.01038 0.01038 2.06655 R36 2.06509 -0.00004 0.00000 0.00140 0.00140 2.06650 R37 2.63737 0.00018 0.00000 0.11822 0.11823 2.75560 R38 2.63751 -0.00017 0.00000 -0.08939 -0.08937 2.54814 R39 2.63057 -0.00020 0.00000 -0.12666 -0.12668 2.50389 R40 2.04972 -0.00001 0.00000 -0.01263 -0.01263 2.03709 R41 2.62918 0.00017 0.00000 0.09701 0.09698 2.72616 R42 2.04758 -0.00001 0.00000 -0.00571 -0.00571 2.04187 R43 2.63156 -0.00023 0.00000 -0.14585 -0.14586 2.48570 R44 2.04730 -0.00001 0.00000 -0.00661 -0.00661 2.04069 R45 2.62854 0.00021 0.00000 0.11289 0.11291 2.74145 R46 2.04752 -0.00000 0.00000 -0.00234 -0.00234 2.04518 R47 2.04643 -0.00002 0.00000 -0.01034 -0.01034 2.03610 R48 2.84669 0.00009 0.00000 -0.01644 -0.01644 2.83025 R49 2.33689 -0.00016 0.00000 -0.05724 -0.05724 2.27964 R50 2.63711 -0.00013 0.00000 -0.05164 -0.05162 2.58548 R51 2.63823 -0.00008 0.00000 -0.01494 -0.01489 2.62334 R52 2.62966 0.00009 0.00000 0.01248 0.01245 2.64211 R53 2.04680 -0.00000 0.00000 0.00667 0.00667 2.05347 R54 2.62984 -0.00006 0.00000 -0.03305 -0.03310 2.59674 R55 2.04704 -0.00000 0.00000 -0.00671 -0.00671 2.04034 R56 2.63110 -0.00000 0.00000 -0.00791 -0.00793 2.62317 R57 2.04702 -0.00000 0.00000 -0.00166 -0.00166 2.04536 R58 2.62816 0.00004 0.00000 -0.00960 -0.00957 2.61859 R59 2.04714 -0.00001 0.00000 -0.00578 -0.00578 2.04136 R60 2.04730 0.00004 0.00000 0.01331 0.01331 2.06061 A1 1.91417 -0.00002 0.00000 -0.00474 -0.00479 1.90937 A2 1.93207 0.00002 0.00000 0.00796 0.00796 1.94003 A3 1.92374 0.00002 0.00000 -0.00268 -0.00268 1.92106 A4 1.91435 0.00001 0.00000 0.00802 0.00802 1.92237 A5 1.85178 -0.00001 0.00000 -0.00166 -0.00166 1.85012 A6 1.92609 -0.00001 0.00000 -0.00729 -0.00728 1.91881 A7 1.93854 0.00002 0.00000 0.01150 0.01151 1.95005 A8 1.91503 -0.00006 0.00000 -0.03480 -0.03483 1.88020 A9 1.92970 0.00001 0.00000 0.00239 0.00229 1.93199 A10 1.89419 0.00003 0.00000 0.01335 0.01343 1.90763 A11 1.89673 -0.00000 0.00000 0.00085 0.00079 1.89752 A12 1.88856 0.00001 0.00000 0.00719 0.00705 1.89562 A13 1.93905 0.00000 0.00000 0.00093 0.00093 1.93998 A14 1.93866 0.00000 0.00000 0.00329 0.00329 1.94195 A15 1.91767 0.00000 0.00000 -0.00389 -0.00389 1.91378 A16 1.89371 -0.00000 0.00000 -0.00261 -0.00262 1.89109 A17 1.88595 0.00000 0.00000 0.00320 0.00321 1.88915 A18 1.88722 -0.00000 0.00000 -0.00094 -0.00094 1.88628 A19 1.93039 -0.00000 0.00000 -0.00603 -0.00604 1.92436 A20 1.91553 0.00005 0.00000 0.02132 0.02132 1.93685 A21 1.93738 -0.00001 0.00000 -0.00237 -0.00237 1.93501 A22 1.88749 -0.00001 0.00000 -0.00238 -0.00238 1.88511 A23 1.89763 0.00001 0.00000 0.00262 0.00261 1.90025 A24 1.89431 -0.00003 0.00000 -0.01351 -0.01350 1.88081 A25 2.21119 0.00004 0.00000 -0.01338 -0.01340 2.19780 A26 2.05700 -0.00003 0.00000 -0.00821 -0.00822 2.04878 A27 2.01269 -0.00001 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2.08506 A102 2.09299 0.00005 0.00000 0.01981 0.01976 2.11275 D1 3.11543 -0.00001 0.00000 -0.00407 -0.00402 3.11140 D2 -1.07347 -0.00000 0.00000 -0.00280 -0.00285 -1.07632 D3 1.00826 -0.00002 0.00000 -0.01440 -0.01437 0.99390 D4 -1.05304 0.00000 0.00000 0.00797 0.00800 -1.04503 D5 1.04125 0.00001 0.00000 0.00924 0.00918 1.05043 D6 3.12299 -0.00001 0.00000 -0.00235 -0.00234 3.12065 D7 1.08285 0.00001 0.00000 0.00230 0.00233 1.08518 D8 -3.10605 0.00002 0.00000 0.00357 0.00351 -3.10255 D9 -1.02431 0.00000 0.00000 -0.00802 -0.00801 -1.03232 D10 -3.13114 0.00000 0.00000 0.00435 0.00433 -3.12681 D11 -1.02140 0.00000 0.00000 0.00390 0.00389 -1.01752 D12 1.06599 0.00000 0.00000 0.00229 0.00228 1.06826 D13 1.02667 -0.00001 0.00000 -0.00764 -0.00763 1.01904 D14 3.13641 -0.00001 0.00000 -0.00809 -0.00808 3.12833 D15 -1.05938 -0.00001 0.00000 -0.00970 -0.00969 -1.06907 D16 -1.05368 0.00000 0.00000 -0.00228 -0.00228 -1.05596 D17 1.05606 0.00000 0.00000 -0.00273 -0.00273 1.05333 D18 -3.13973 0.00000 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0.00005 0.00000 0.03049 0.02811 0.72389 D92 1.66803 -0.00004 0.00000 -0.01892 -0.01714 1.65089 D93 -1.42693 -0.00002 0.00000 -0.01112 -0.00905 -1.43598 D94 -0.36635 0.00008 0.00000 0.03427 0.03473 -0.33163 D95 2.82187 0.00010 0.00000 0.04207 0.04282 2.86469 D96 -3.08659 0.00001 0.00000 0.00757 0.00693 -3.07966 D97 0.05652 0.00002 0.00000 0.01558 0.01484 0.07135 D98 0.00992 0.00000 0.00000 0.00406 0.00424 0.01415 D99 -3.13016 0.00001 0.00000 0.01208 0.01214 -3.11802 D100 3.08946 -0.00002 0.00000 -0.01429 -0.01476 3.07470 D101 -0.06623 -0.00002 0.00000 -0.01009 -0.01034 -0.07657 D102 -0.00569 -0.00000 0.00000 -0.00392 -0.00403 -0.00972 D103 3.12180 0.00000 0.00000 0.00028 0.00039 3.12219 D104 -0.00673 0.00000 0.00000 0.00022 0.00006 -0.00667 D105 -3.13907 -0.00001 0.00000 -0.00500 -0.00507 3.13905 D106 3.13334 -0.00001 0.00000 -0.00786 -0.00823 3.12512 D107 0.00100 -0.00002 0.00000 -0.01308 -0.01336 -0.01236 D108 -0.00084 -0.00000 0.00000 -0.00464 -0.00467 -0.00551 D109 -3.13432 -0.00002 0.00000 -0.01646 -0.01626 3.13261 D110 3.13146 0.00001 0.00000 0.00092 0.00062 3.13209 D111 -0.00202 -0.00001 0.00000 -0.01089 -0.01096 -0.01298 D112 0.00503 0.00000 0.00000 0.00479 0.00486 0.00989 D113 -3.13393 0.00001 0.00000 -0.00016 -0.00018 -3.13410 D114 3.13852 0.00002 0.00000 0.01642 0.01652 -3.12815 D115 -0.00044 0.00002 0.00000 0.01147 0.01148 0.01104 D116 -0.00173 -0.00000 0.00000 -0.00033 -0.00030 -0.00203 D117 -3.12930 -0.00000 0.00000 -0.00483 -0.00492 -3.13422 D118 3.13723 -0.00000 0.00000 0.00464 0.00470 -3.14125 D119 0.00966 -0.00000 0.00000 0.00014 0.00008 0.00974 D120 1.41490 0.00011 0.00000 0.01952 0.01971 1.43460 D121 -1.82135 0.00015 0.00000 0.02692 0.02700 -1.79436 D122 -1.73051 0.00006 0.00000 0.01010 0.01002 -1.72049 D123 1.31643 0.00010 0.00000 0.01750 0.01731 1.33374 D124 3.05498 0.00002 0.00000 0.00854 0.00857 3.06355 D125 -0.07907 0.00001 0.00000 -0.00186 -0.00166 -0.08073 D126 0.00854 -0.00000 0.00000 0.00399 0.00394 0.01248 D127 -3.12551 -0.00001 0.00000 -0.00641 -0.00629 -3.13180 D128 -3.06414 -0.00002 0.00000 -0.00528 -0.00517 -3.06931 D129 0.07717 0.00001 0.00000 0.00230 0.00231 0.07948 D130 -0.01578 0.00001 0.00000 0.00094 0.00098 -0.01479 D131 3.12554 0.00004 0.00000 0.00853 0.00847 3.13400 D132 0.00326 -0.00001 0.00000 -0.00728 -0.00725 -0.00399 D133 -3.13753 -0.00001 0.00000 -0.00447 -0.00445 3.14120 D134 3.13735 0.00000 0.00000 0.00283 0.00300 3.14035 D135 -0.00344 -0.00000 0.00000 0.00564 0.00580 0.00236 D136 -0.00785 0.00001 0.00000 0.00572 0.00577 -0.00208 D137 3.13773 0.00000 0.00000 0.00278 0.00278 3.14051 D138 3.13294 0.00001 0.00000 0.00291 0.00302 3.13595 D139 -0.00467 0.00000 0.00000 -0.00004 0.00002 -0.00464 D140 0.00059 -0.00001 0.00000 -0.00079 -0.00083 -0.00024 D141 -3.13744 -0.00001 0.00000 -0.00612 -0.00614 3.13961 D142 3.13820 0.00000 0.00000 0.00214 0.00216 3.14035 D143 0.00017 -0.00000 0.00000 -0.00319 -0.00315 -0.00298 D144 0.01126 -0.00000 0.00000 -0.00271 -0.00274 0.00852 D145 -3.13006 -0.00003 0.00000 -0.01029 -0.01034 -3.14039 D146 -3.13389 0.00000 0.00000 0.00254 0.00257 -3.13132 D147 0.00799 -0.00003 0.00000 -0.00503 -0.00503 0.00295 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 2.188382 0.001800 NO RMS Displacement 0.389521 0.001200 NO Predicted change in Energy=-4.383087D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221819 2.356297 1.848066 2 6 0 -1.241518 3.496124 1.972121 3 1 0 -1.092896 4.004635 1.022177 4 1 0 -1.641136 4.198074 2.695742 5 1 0 -0.273837 3.136120 2.332684 6 6 0 -2.358607 1.649902 3.207430 7 1 0 -3.049765 0.811388 3.146507 8 1 0 -1.396914 1.276907 3.557356 9 1 0 -2.737865 2.350293 3.946728 10 6 0 -3.594895 2.855080 1.370204 11 1 0 -4.293298 2.023183 1.296184 12 1 0 -4.009628 3.581816 2.066902 13 1 0 -3.515366 3.336923 0.394872 14 7 0 -1.703718 1.344558 0.915873 15 6 0 -1.445262 1.533239 -0.382624 16 6 0 -0.954265 0.260085 -1.103491 17 6 0 -1.970671 -0.769337 -1.437522 18 6 0 -3.382736 -0.568571 -1.430924 19 6 0 -4.245404 -1.560190 -1.824094 20 6 0 -3.752673 -2.791599 -2.251043 21 6 0 -2.392223 -2.991717 -2.273341 22 6 0 -1.516674 -1.979808 -1.872508 23 1 0 -0.443156 -2.176401 -1.904714 24 1 0 -1.983220 -3.934755 -2.602464 25 1 0 -4.427320 -3.577111 -2.558431 26 1 0 -5.310787 -1.380660 -1.797078 27 1 0 -3.796666 0.372706 -1.108920 28 7 0 0.272272 -0.376028 -0.420919 29 6 0 1.571429 -0.417686 -0.974432 30 6 0 2.524024 0.809724 -1.191417 31 6 0 3.276953 0.720476 -2.437003 32 6 0 4.183188 1.633433 -2.754611 33 6 0 4.433530 2.743066 -1.867368 34 6 0 3.758687 2.855008 -0.743860 35 6 0 2.767489 1.859729 -0.381203 36 1 0 2.229614 1.988501 0.543470 37 1 0 3.935692 3.688194 -0.076207 38 1 0 5.182369 3.471225 -2.141557 39 1 0 4.746349 1.572274 -3.674723 40 1 0 3.060664 -0.109739 -3.089694 41 1 0 2.149926 -1.112215 -0.358911 42 1 0 1.416929 -0.906230 -1.940504 43 6 0 -0.011697 -1.064147 0.696968 44 6 0 1.139178 -1.807152 1.302400 45 6 0 2.044727 -1.178950 2.113114 46 6 0 3.048637 -1.929979 2.731927 47 6 0 3.115862 -3.287029 2.526652 48 6 0 2.190630 -3.921345 1.709052 49 6 0 1.193299 -3.179036 1.097115 50 1 0 0.454263 -3.654325 0.451396 51 1 0 2.255485 -4.988478 1.554320 52 1 0 3.896213 -3.862240 3.007988 53 1 0 3.772511 -1.452046 3.374841 54 1 0 1.967414 -0.104884 2.258774 55 8 0 -1.126533 -1.081356 1.157496 56 1 0 -0.580431 0.660696 -2.038719 57 8 0 -1.605151 2.538494 -1.030935 58 1 0 -1.596689 0.395617 1.267173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1639954 0.1290078 0.1116517 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2944.4334453115 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.07D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.14D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.983821 0.035320 0.085112 0.153637 Ang= 20.64 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46997292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2447 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 6.50D-14 for 3592 3541. Error on total polarization charges = 0.02406 SCF Done: E(RB3LYP) = -1267.95073426 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0035 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532056 -0.001411853 -0.009385059 2 6 -0.001754426 0.000919657 0.009052669 3 1 0.000930587 0.000878429 0.000677329 4 1 -0.002096368 0.004537382 0.005405033 5 1 0.000298398 0.000900482 0.000163146 6 6 0.002928863 0.002271957 0.000490676 7 1 0.000075248 -0.000271690 -0.002821401 8 1 -0.000338618 -0.001672284 0.001423726 9 1 -0.002001773 0.002279272 0.000024494 10 6 0.001169754 0.000903156 0.001188991 11 1 0.000552947 -0.000264740 -0.002309643 12 1 -0.002610025 0.001326548 0.000817574 13 1 -0.000533592 -0.000883239 -0.000685360 14 7 0.001060408 0.019976833 0.008442137 15 6 -0.021910419 -0.026529068 -0.025753789 16 6 -0.004385359 -0.013580037 0.034640219 17 6 0.004769901 0.022478958 -0.026161417 18 6 -0.005580921 -0.005648456 0.026254357 19 6 0.002470334 -0.002667808 -0.008245365 20 6 0.000295903 0.003993173 -0.004768171 21 6 -0.000577384 -0.006854653 0.006648293 22 6 0.006250542 -0.026694040 -0.008539880 23 1 0.001514339 0.003718387 -0.005664046 24 1 0.000666632 -0.002804492 -0.001390010 25 1 0.000537285 -0.000105693 -0.002198639 26 1 0.000300162 0.001490093 -0.001287345 27 1 -0.001323007 0.003458331 0.003288789 28 7 -0.009048020 0.048377996 -0.015277073 29 6 0.023914614 -0.021753258 0.025884110 30 6 0.037075706 -0.021747620 -0.026614660 31 6 -0.031948759 0.011060334 -0.046991788 32 6 0.001767699 0.012611881 0.054205646 33 6 0.053559095 -0.039377781 0.006722123 34 6 -0.050150588 0.026390281 -0.039709683 35 6 -0.007361343 0.014500075 0.028283801 36 1 -0.003855900 0.002519047 -0.001529117 37 1 -0.002080029 0.001202523 -0.001028329 38 1 0.001647641 0.000164574 0.002513965 39 1 0.002168939 -0.001304274 0.000059732 40 1 0.003014009 -0.003067489 -0.001520497 41 1 0.008345673 0.001734821 -0.000580704 42 1 0.004232756 -0.006077981 0.011138034 43 6 0.010153433 -0.027613054 0.035051825 44 6 -0.002075215 0.005630873 -0.023559177 45 6 -0.013931094 0.000070328 0.015682311 46 6 0.001383983 0.012777526 0.006773640 47 6 -0.003470968 -0.010907628 -0.002429699 48 6 0.002345196 -0.001686905 -0.003098494 49 6 0.001320345 -0.005934752 -0.008154006 50 1 -0.003485295 -0.001450685 0.003099923 51 1 0.000655045 -0.001156570 -0.001967304 52 1 -0.000342596 -0.001013536 -0.000322207 53 1 -0.000864544 0.001584439 0.002439147 54 1 -0.002611969 -0.003075019 0.000935754 55 8 -0.028834708 0.003258110 -0.041095679 56 1 0.003779418 -0.003791703 0.004027480 57 8 0.020684152 0.025311070 0.018171298 58 1 0.003835969 0.003019773 -0.000417680 ------------------------------------------------------------------- Cartesian Forces: Max 0.054205646 RMS 0.014926877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067029486 RMS 0.011669402 Search for a local minimum. Step number 56 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 48 49 51 52 53 54 56 55 ITU= 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00042 0.00187 0.00325 0.00355 Eigenvalues --- 0.00389 0.00485 0.00653 0.00845 0.01296 Eigenvalues --- 0.01473 0.01646 0.01691 0.01768 0.01945 Eigenvalues --- 0.02139 0.02217 0.02233 0.02268 0.02279 Eigenvalues --- 0.02281 0.02285 0.02289 0.02294 0.02294 Eigenvalues --- 0.02295 0.02300 0.02302 0.02302 0.02305 Eigenvalues --- 0.02307 0.02308 0.02310 0.02315 0.02320 Eigenvalues --- 0.02336 0.02370 0.02432 0.02452 0.03146 Eigenvalues --- 0.03770 0.04336 0.04627 0.04824 0.05474 Eigenvalues --- 0.05497 0.05515 0.05579 0.05602 0.05695 Eigenvalues --- 0.05847 0.05876 0.06125 0.06515 0.06787 Eigenvalues --- 0.06925 0.08232 0.11671 0.13527 0.15269 Eigenvalues --- 0.15377 0.15537 0.15618 0.15764 0.15903 Eigenvalues --- 0.15965 0.15977 0.15990 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16005 0.16010 0.16018 0.16022 Eigenvalues --- 0.16046 0.16059 0.16111 0.16252 0.16336 Eigenvalues --- 0.16350 0.19458 0.20132 0.21398 0.21919 Eigenvalues --- 0.21976 0.21994 0.22023 0.22115 0.22132 Eigenvalues --- 0.22687 0.22819 0.23120 0.23483 0.23952 Eigenvalues --- 0.24575 0.25125 0.25306 0.25680 0.26834 Eigenvalues --- 0.27846 0.29205 0.29471 0.29844 0.29895 Eigenvalues --- 0.30495 0.31522 0.32725 0.33642 0.34110 Eigenvalues --- 0.34433 0.34911 0.35036 0.35058 0.35078 Eigenvalues --- 0.35151 0.35183 0.35206 0.35282 0.35417 Eigenvalues --- 0.35565 0.35903 0.35918 0.35958 0.35967 Eigenvalues --- 0.35976 0.35985 0.36004 0.36006 0.36011 Eigenvalues --- 0.36016 0.36032 0.36060 0.36079 0.36162 Eigenvalues --- 0.36782 0.37197 0.38322 0.41785 0.42570 Eigenvalues --- 0.43195 0.43555 0.43669 0.43679 0.43983 Eigenvalues --- 0.44169 0.45161 0.46233 0.47539 0.47867 Eigenvalues --- 0.48079 0.48124 0.48344 0.48427 0.48491 Eigenvalues --- 0.48638 0.48773 0.49714 0.58204 0.59940 Eigenvalues --- 0.75026 0.92713 0.95135 RFO step: Lambda=-1.85713507D-04 EMin= 6.62427996D-06 Quartic linear search produced a step of -0.99184. Iteration 1 RMS(Cart)= 0.34823114 RMS(Int)= 0.03128586 Iteration 2 RMS(Cart)= 0.16211087 RMS(Int)= 0.00519297 Iteration 3 RMS(Cart)= 0.00974557 RMS(Int)= 0.00027842 Iteration 4 RMS(Cart)= 0.00004319 RMS(Int)= 0.00027758 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85066 0.01643 0.05157 -0.00017 0.05140 2.90206 R2 2.90648 -0.00074 -0.00761 0.00034 -0.00727 2.89921 R3 2.90457 0.00072 -0.00051 0.00054 0.00002 2.90460 R4 2.77798 0.01072 0.02780 -0.00213 0.02567 2.80365 R5 2.05543 0.00123 0.00265 -0.00014 0.00251 2.05794 R6 2.04934 0.00565 0.01452 -0.00033 0.01419 2.06352 R7 2.06665 -0.00073 -0.00283 0.00009 -0.00275 2.06390 R8 2.05669 0.00282 0.00844 0.00013 0.00856 2.06526 R9 2.05835 0.00211 0.00633 -0.00004 0.00629 2.06464 R10 2.05359 0.00298 0.00777 -0.00013 0.00764 2.06123 R11 2.05737 0.00233 0.00675 0.00017 0.00692 2.06429 R12 2.05758 0.00259 0.00646 -0.00010 0.00637 2.06394 R13 2.06125 -0.00086 -0.00288 0.00034 -0.00254 2.05870 R14 2.52722 0.00152 0.00615 -0.00011 0.00604 2.53325 R15 1.92284 -0.00378 -0.00114 0.00035 -0.00079 1.92205 R16 2.91634 0.02947 0.02123 -0.00132 0.01991 2.93624 R17 2.28055 0.03711 0.04721 -0.00177 0.04544 2.32599 R18 2.80570 0.02447 0.08927 0.00189 0.09116 2.89686 R19 2.91222 0.00021 -0.10646 -0.00644 -0.11290 2.79932 R20 2.04832 0.00548 0.01082 -0.00041 0.01041 2.05873 R21 2.69528 -0.01767 -0.05907 0.00083 -0.05824 2.63705 R22 2.57764 0.02897 0.06199 -0.00098 0.06102 2.63866 R23 2.59250 0.01290 0.03947 0.00011 0.03958 2.63208 R24 2.03620 0.00437 0.00921 -0.00033 0.00889 2.04508 R25 2.63306 0.00436 -0.00602 -0.00050 -0.00652 2.62653 R26 2.04231 0.00199 0.00530 0.00003 0.00533 2.04763 R27 2.59889 0.00896 0.03198 0.00017 0.03214 2.63103 R28 2.04114 0.00224 0.00603 -0.00001 0.00602 2.04716 R29 2.63968 0.00005 -0.01247 -0.00033 -0.01279 2.62689 R30 2.03961 0.00314 0.00804 -0.00010 0.00795 2.04756 R31 2.06329 -0.00659 -0.01674 0.00076 -0.01598 2.04731 R32 2.66975 0.03535 0.11207 0.01121 0.12328 2.79303 R33 2.53802 0.04651 0.02816 -0.00808 0.02008 2.55810 R34 2.96456 -0.02333 -0.09786 0.00095 -0.09691 2.86764 R35 2.06655 -0.00694 -0.01030 -0.00105 -0.01135 2.05520 R36 2.06650 0.00122 -0.00139 -0.00178 -0.00317 2.06332 R37 2.75560 -0.01903 -0.11726 -0.00497 -0.12224 2.63336 R38 2.54814 0.02146 0.08864 0.00689 0.09552 2.64366 R39 2.50389 0.04539 0.12565 0.00449 0.13013 2.63402 R40 2.03709 0.00424 0.01252 -0.00042 0.01210 2.04919 R41 2.72616 -0.01728 -0.09619 -0.00429 -0.10047 2.62569 R42 2.04187 0.00239 0.00567 -0.00016 0.00550 2.04737 R43 2.48570 0.05813 0.14467 0.00398 0.14866 2.63436 R44 2.04069 0.00288 0.00655 0.00001 0.00656 2.04726 R45 2.74145 -0.02166 -0.11199 -0.00447 -0.11646 2.62499 R46 2.04518 0.00113 0.00232 0.00005 0.00237 2.04755 R47 2.03610 0.00485 0.01025 -0.00115 0.00910 2.04520 R48 2.83025 0.01206 0.01631 0.00128 0.01759 2.84784 R49 2.27964 0.04035 0.05678 -0.00139 0.05539 2.33503 R50 2.58548 0.02312 0.05120 -0.00209 0.04911 2.63460 R51 2.62334 0.01095 0.01477 -0.00365 0.01111 2.63445 R52 2.64211 -0.00253 -0.01235 0.00031 -0.01204 2.63007 R53 2.05347 -0.00198 -0.00662 0.00182 -0.00480 2.04867 R54 2.59674 0.01445 0.03283 0.00012 0.03295 2.62968 R55 2.04034 0.00249 0.00665 0.00002 0.00667 2.04701 R56 2.62317 0.00715 0.00787 -0.00131 0.00656 2.62973 R57 2.04536 0.00092 0.00164 -0.00006 0.00159 2.04695 R58 2.61859 0.00333 0.00949 0.00207 0.01156 2.63015 R59 2.04136 0.00209 0.00574 0.00012 0.00586 2.04722 R60 2.06061 -0.00456 -0.01320 0.00197 -0.01123 2.04938 A1 1.90937 0.00078 0.00475 -0.00035 0.00440 1.91377 A2 1.94003 -0.00072 -0.00789 -0.00197 -0.00986 1.93016 A3 1.92106 0.00055 0.00266 -0.00003 0.00263 1.92369 A4 1.92237 -0.00143 -0.00795 0.00131 -0.00665 1.91572 A5 1.85012 0.00001 0.00165 0.00148 0.00312 1.85324 A6 1.91881 0.00084 0.00722 -0.00028 0.00694 1.92576 A7 1.95005 -0.00084 -0.01142 -0.00012 -0.01154 1.93851 A8 1.88020 0.00673 0.03454 -0.00035 0.03417 1.91438 A9 1.93199 -0.00011 -0.00228 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1.98082 0.05657 0.05842 -0.00246 0.05586 2.03668 A29 2.23130 -0.03260 -0.04875 0.00223 -0.04662 2.18468 A30 2.06964 -0.02386 -0.00848 0.00068 -0.00790 2.06174 A31 2.04798 -0.01195 -0.06614 -0.00213 -0.06845 1.97954 A32 1.96801 0.02824 0.04948 0.00094 0.05047 2.01848 A33 1.78017 -0.01183 -0.00420 -0.00287 -0.00752 1.77265 A34 1.93725 -0.00068 0.04602 0.00212 0.04822 1.98548 A35 1.87365 0.00609 -0.01603 -0.00605 -0.02241 1.85123 A36 1.83404 -0.01286 -0.01616 0.00831 -0.00777 1.82628 A37 2.18845 -0.02224 -0.07054 0.00276 -0.06778 2.12067 A38 2.04788 0.02026 0.04653 -0.00390 0.04261 2.09049 A39 2.04419 0.00192 0.02346 0.00092 0.02438 2.06857 A40 2.11704 -0.00052 -0.00955 -0.00110 -0.01066 2.10638 A41 2.09980 -0.00211 0.00054 0.00151 0.00204 2.10184 A42 2.06634 0.00263 0.00903 -0.00040 0.00863 2.07497 A43 2.09931 0.00236 0.00116 0.00015 0.00130 2.10061 A44 2.08592 -0.00115 -0.00052 -0.00037 -0.00089 2.08503 A45 2.09795 -0.00120 -0.00063 0.00022 -0.00041 2.09754 A46 2.07532 0.00062 0.00695 0.00060 0.00754 2.08286 A47 2.10487 -0.00067 -0.00418 0.00015 -0.00402 2.10084 A48 2.10300 0.00005 -0.00277 -0.00075 -0.00352 2.09948 A49 2.10596 -0.00301 -0.00708 -0.00050 -0.00758 2.09838 A50 2.10243 0.00089 -0.00524 -0.00104 -0.00628 2.09615 A51 2.07479 0.00211 0.01232 0.00154 0.01386 2.08865 A52 2.12440 -0.00137 -0.01486 -0.00001 -0.01487 2.10953 A53 2.09029 0.00287 0.00542 -0.00336 0.00204 2.09233 A54 2.06846 -0.00149 0.00946 0.00342 0.01286 2.08132 A55 2.17795 -0.06703 -0.16540 0.00568 -0.16002 2.01792 A56 1.99529 0.06024 0.11819 0.00372 0.12201 2.11730 A57 2.10067 0.00627 0.04618 -0.00509 0.04105 2.14173 A58 2.20125 -0.03757 -0.19579 -0.01288 -0.20919 1.99206 A59 1.85945 0.01164 0.02220 -0.00650 0.01583 1.87528 A60 1.80223 0.02362 0.08818 -0.00029 0.08746 1.88969 A61 1.82713 0.01093 0.08777 0.00812 0.09488 1.92201 A62 1.88929 -0.00059 0.01470 0.00145 0.01544 1.90473 A63 1.86319 -0.00539 -0.00121 0.01481 0.01321 1.87641 A64 1.96470 0.01381 0.11418 0.01602 0.13022 2.09491 A65 2.25981 -0.02099 -0.12877 -0.01481 -0.14361 2.11621 A66 2.05746 0.00715 0.01488 -0.00096 0.01389 2.07135 A67 2.11266 -0.00088 -0.00470 0.00109 -0.00364 2.10902 A68 2.04961 0.00211 0.03775 0.00265 0.04039 2.09001 A69 2.12087 -0.00123 -0.03301 -0.00371 -0.03671 2.08416 A70 2.09584 -0.00254 -0.00026 -0.00073 -0.00100 2.09484 A71 2.11952 0.00046 -0.02936 -0.00431 -0.03367 2.08585 A72 2.06783 0.00208 0.02959 0.00503 0.03461 2.10244 A73 2.09641 -0.00395 -0.00979 0.00097 -0.00885 2.08755 A74 2.07468 0.00132 0.02404 0.00371 0.02772 2.10240 A75 2.11210 0.00263 -0.01427 -0.00465 -0.01895 2.09315 A76 2.10095 -0.00049 -0.00237 -0.00044 -0.00282 2.09814 A77 2.10427 0.00265 -0.00874 -0.00416 -0.01290 2.09137 A78 2.07796 -0.00216 0.01111 0.00460 0.01572 2.09368 A79 2.10295 0.00071 0.00230 0.00022 0.00251 2.10546 A80 2.11600 -0.00049 -0.02163 -0.00395 -0.02557 2.09043 A81 2.06420 -0.00022 0.01927 0.00381 0.02310 2.08730 A82 2.01326 0.01933 0.07143 -0.00835 0.06302 2.07628 A83 2.11818 0.02103 0.00998 0.00346 0.01338 2.13156 A84 2.15166 -0.04042 -0.08133 0.00505 -0.07634 2.07531 A85 2.11805 0.00018 -0.00456 -0.02999 -0.03454 2.08351 A86 2.04929 0.00513 0.02880 0.02728 0.05608 2.10536 A87 2.11247 -0.00537 -0.02472 0.00273 -0.02198 2.09049 A88 2.08387 0.00167 0.01220 -0.00098 0.01120 2.09507 A89 2.07850 0.00289 0.02006 -0.00079 0.01923 2.09773 A90 2.12081 -0.00456 -0.03228 0.00179 -0.03052 2.09029 A91 2.09381 0.00033 0.00393 -0.00007 0.00387 2.09768 A92 2.10269 -0.00193 -0.01478 -0.00061 -0.01539 2.08730 A93 2.08668 0.00160 0.01085 0.00067 0.01152 2.09820 A94 2.10210 -0.00027 -0.01130 -0.00055 -0.01185 2.09026 A95 2.08710 0.00078 0.00915 0.00044 0.00958 2.09669 A96 2.09398 -0.00051 0.00214 0.00011 0.00225 2.09623 A97 2.08868 0.00161 0.00907 0.00074 0.00981 2.09849 A98 2.08951 0.00033 0.00742 0.00139 0.00881 2.09833 A99 2.10499 -0.00194 -0.01649 -0.00213 -0.01862 2.08637 A100 2.08535 0.00202 0.01079 -0.00183 0.00891 2.09426 A101 2.08506 0.00075 0.00883 0.00618 0.01496 2.10002 A102 2.11275 -0.00276 -0.01960 -0.00427 -0.02392 2.08883 D1 3.11140 0.00051 0.00399 0.01517 0.01916 3.13056 D2 -1.07632 0.00065 0.00283 0.01503 0.01785 -1.05847 D3 0.99390 0.00144 0.01425 0.01856 0.03282 1.02671 D4 -1.04503 -0.00123 -0.00794 0.01529 0.00736 -1.03768 D5 1.05043 -0.00109 -0.00910 0.01516 0.00605 1.05647 D6 3.12065 -0.00030 0.00232 0.01869 0.02101 -3.14153 D7 1.08518 -0.00027 -0.00231 0.01360 0.01129 1.09647 D8 -3.10255 -0.00013 -0.00348 0.01346 0.00998 -3.09257 D9 -1.03232 0.00066 0.00794 0.01699 0.02495 -1.00738 D10 -3.12681 -0.00072 -0.00430 0.01994 0.01564 -3.11117 D11 -1.01752 -0.00085 -0.00385 0.01982 0.01596 -1.00155 D12 1.06826 -0.00077 -0.00226 0.02088 0.01862 1.08689 D13 1.01904 0.00058 0.00757 0.02177 0.02934 1.04838 D14 3.12833 0.00046 0.00802 0.02166 0.02967 -3.12519 D15 -1.06907 0.00054 0.00961 0.02272 0.03233 -1.03674 D16 -1.05596 0.00034 0.00226 0.02055 0.02282 -1.03314 D17 1.05333 0.00021 0.00271 0.02044 0.02315 1.07648 D18 3.13911 0.00029 0.00430 0.02150 0.02581 -3.11826 D19 -3.13091 0.00043 0.00493 0.00423 0.00917 -3.12175 D20 -1.04297 0.00028 -0.00180 0.00462 0.00281 -1.04016 D21 1.04657 0.00049 0.00265 0.00518 0.00783 1.05440 D22 -1.01175 -0.00003 0.00042 0.00337 0.00379 -1.00796 D23 1.07620 -0.00018 -0.00632 0.00376 -0.00256 1.07363 D24 -3.11745 0.00004 -0.00187 0.00432 0.00245 -3.11499 D25 1.02075 -0.00036 0.00197 0.00578 0.00775 1.02850 D26 3.10870 -0.00051 -0.00476 0.00616 0.00139 3.11009 D27 -1.08495 -0.00030 -0.00032 0.00673 0.00641 -1.07854 D28 -1.08718 0.00037 0.02153 0.04040 0.06194 -1.02524 D29 2.14083 0.00098 0.01181 0.03654 0.04835 2.18917 D30 3.13290 -0.00084 0.01354 0.03998 0.05353 -3.09675 D31 0.07772 -0.00024 0.00383 0.03612 0.03994 0.11766 D32 1.05556 0.00040 0.01822 0.03772 0.05594 1.11150 D33 -1.99962 0.00101 0.00850 0.03386 0.04235 -1.95727 D34 -3.10726 -0.00203 -0.01570 -0.02010 -0.03572 3.14020 D35 -0.02438 -0.00003 0.01971 -0.01078 0.00888 -0.01551 D36 -0.05141 -0.00250 -0.00498 -0.01630 -0.02124 -0.07265 D37 3.03147 -0.00050 0.03043 -0.00699 0.02336 3.05483 D38 1.32938 0.00629 0.05780 0.03990 0.09765 1.42704 D39 -0.95471 -0.01027 0.00455 0.03784 0.04245 -0.91226 D40 -2.91275 -0.00033 0.00557 0.02941 0.03511 -2.87764 D41 -1.75942 0.00514 0.02663 0.03145 0.05794 -1.70148 D42 2.23967 -0.01142 -0.02663 0.02940 0.00274 2.24241 D43 0.28164 -0.00148 -0.02560 0.02096 -0.00460 0.27704 D44 0.26310 -0.01672 -0.02158 -0.01185 -0.03331 0.22979 D45 -2.95954 -0.01736 -0.02804 -0.01506 -0.04291 -3.00245 D46 2.56128 0.01299 0.03362 -0.01032 0.02328 2.58455 D47 -0.66137 0.01235 0.02716 -0.01353 0.01368 -0.64768 D48 -1.72654 0.00076 0.02865 -0.00275 0.02569 -1.70085 D49 1.33401 0.00012 0.02219 -0.00595 0.01609 1.35010 D50 -1.94836 0.01535 0.00852 0.04122 0.04946 -1.89890 D51 1.33940 0.01775 0.01172 0.00793 0.01994 1.35933 D52 1.99632 0.00663 0.01028 0.04137 0.05136 2.04768 D53 -0.99911 0.00903 0.01349 0.00807 0.02184 -0.97727 D54 -0.02372 0.00696 0.01631 0.04282 0.05885 0.03513 D55 -3.01915 0.00935 0.01952 0.00953 0.02933 -2.98983 D56 3.07960 0.00032 -0.01212 -0.00735 -0.01939 3.06021 D57 -0.06757 0.00013 -0.00614 -0.00667 -0.01276 -0.08033 D58 0.01890 0.00019 -0.00682 -0.00395 -0.01074 0.00816 D59 -3.12827 -0.00001 -0.00083 -0.00327 -0.00411 -3.13238 D60 -3.08651 0.00141 0.01593 0.00630 0.02235 -3.06417 D61 0.06379 0.00094 0.01252 -0.00134 0.01131 0.07510 D62 -0.01915 -0.00042 0.00515 0.00348 0.00862 -0.01052 D63 3.13116 -0.00089 0.00173 -0.00417 -0.00242 3.12874 D64 -0.00834 0.00011 0.00553 0.00232 0.00785 -0.00049 D65 3.12955 -0.00002 0.00637 0.00341 0.00976 3.13931 D66 3.13873 0.00032 -0.00034 0.00165 0.00134 3.14006 D67 -0.00657 0.00018 0.00049 0.00274 0.00325 -0.00332 D68 -0.00241 -0.00032 -0.00241 -0.00013 -0.00255 -0.00497 D69 3.13783 -0.00007 0.00012 0.00171 0.00184 3.13967 D70 -3.14028 -0.00018 -0.00325 -0.00122 -0.00448 3.13843 D71 -0.00003 0.00006 -0.00072 0.00062 -0.00009 -0.00011 D72 0.00227 0.00007 0.00067 -0.00034 0.00036 0.00263 D73 -3.13824 0.00034 0.00062 0.00001 0.00069 -3.13755 D74 -3.13798 -0.00017 -0.00185 -0.00218 -0.00403 3.14117 D75 0.00470 0.00010 -0.00191 -0.00183 -0.00371 0.00099 D76 0.00913 0.00020 -0.00251 -0.00145 -0.00390 0.00522 D77 -3.14107 0.00069 0.00086 0.00606 0.00701 -3.13406 D78 -3.13354 -0.00006 -0.00247 -0.00180 -0.00424 -3.13778 D79 -0.00055 0.00042 0.00090 0.00572 0.00668 0.00613 D80 1.20505 -0.00089 -0.00269 -0.07008 -0.07221 1.13284 D81 -2.93198 -0.00333 -0.00780 -0.07555 -0.08189 -3.01387 D82 -0.97257 0.00493 0.04145 -0.06169 -0.01948 -0.99206 D83 -2.09096 0.00024 -0.00080 -0.03414 -0.03623 -2.12719 D84 0.05519 -0.00220 -0.00591 -0.03961 -0.04592 0.00928 D85 2.01460 0.00606 0.04333 -0.02575 0.01649 2.03110 D86 3.03776 -0.00007 -0.00557 -0.01982 -0.02351 3.01425 D87 -0.09062 0.00587 -0.01476 -0.03230 -0.04551 -0.13612 D88 0.03523 0.00923 0.01647 -0.05245 -0.03754 -0.00231 D89 -3.09314 0.01518 0.00727 -0.06493 -0.05953 3.13051 D90 -2.47242 -0.00212 -0.01986 0.23800 0.21765 -2.25477 D91 0.72389 -0.00213 -0.02788 0.23221 0.20398 0.92788 D92 1.65089 -0.00064 0.01700 0.24938 0.26681 1.91770 D93 -1.43598 -0.00064 0.00898 0.24359 0.25315 -1.18284 D94 -0.33163 0.00056 -0.03445 0.22806 0.19344 -0.13818 D95 2.86469 0.00056 -0.04247 0.22226 0.17978 3.04446 D96 -3.07966 0.00093 -0.00688 -0.01359 -0.02103 -3.10069 D97 0.07135 0.00064 -0.01471 -0.01623 -0.03148 0.03987 D98 0.01415 -0.00007 -0.00420 -0.00909 -0.01325 0.00090 D99 -3.11802 -0.00036 -0.01204 -0.01173 -0.02371 3.14146 D100 3.07470 0.00009 0.01464 0.01317 0.02738 3.10209 D101 -0.07657 0.00010 0.01025 0.02361 0.03344 -0.04313 D102 -0.00972 -0.00003 0.00400 0.00671 0.01073 0.00101 D103 3.12219 -0.00002 -0.00039 0.01715 0.01678 3.13897 D104 -0.00667 0.00010 -0.00006 0.00294 0.00277 -0.00389 D105 3.13905 0.00016 0.00503 0.00611 0.01109 -3.13305 D106 3.12512 0.00042 0.00816 0.00573 0.01361 3.13873 D107 -0.01236 0.00048 0.01325 0.00889 0.02193 0.00957 D108 -0.00551 0.00009 0.00463 0.00581 0.01045 0.00494 D109 3.13261 0.00026 0.01613 0.01152 0.02780 -3.12277 D110 3.13209 0.00004 -0.00062 0.00271 0.00189 3.13397 D111 -0.01298 0.00020 0.01088 0.00842 0.01924 0.00626 D112 0.00989 -0.00020 -0.00482 -0.00817 -0.01295 -0.00306 D113 -3.13410 -0.00003 0.00018 -0.00913 -0.00901 3.14008 D114 -3.12815 -0.00036 -0.01639 -0.01402 -0.03031 3.12473 D115 0.01104 -0.00019 -0.01139 -0.01498 -0.02636 -0.01532 D116 -0.00203 0.00012 0.00029 0.00178 0.00210 0.00007 D117 -3.13422 0.00011 0.00488 -0.00831 -0.00368 -3.13790 D118 -3.14125 -0.00005 -0.00466 0.00274 -0.00181 3.14012 D119 0.00974 -0.00006 -0.00008 -0.00735 -0.00759 0.00215 D120 1.43460 0.00393 -0.01955 0.34708 0.32775 1.76235 D121 -1.79436 0.00285 -0.02678 0.34769 0.32105 -1.47331 D122 -1.72049 -0.00161 -0.00994 0.35981 0.34974 -1.37075 D123 1.33374 -0.00269 -0.01717 0.36042 0.34304 1.67677 D124 3.06355 0.00002 -0.00850 0.00784 -0.00063 3.06292 D125 -0.08073 -0.00008 0.00165 0.01487 0.01665 -0.06407 D126 0.01248 0.00061 -0.00391 0.00608 0.00211 0.01458 D127 -3.13180 0.00050 0.00624 0.01311 0.01939 -3.11241 D128 -3.06931 0.00003 0.00513 0.00831 0.01358 -3.05574 D129 0.07948 0.00018 -0.00229 -0.00389 -0.00625 0.07323 D130 -0.01479 -0.00076 -0.00097 0.00718 0.00621 -0.00859 D131 3.13400 -0.00060 -0.00840 -0.00502 -0.01363 3.12038 D132 -0.00399 -0.00013 0.00719 -0.01029 -0.00306 -0.00704 D133 3.14120 -0.00018 0.00442 -0.00869 -0.00428 3.13692 D134 3.14035 -0.00003 -0.00298 -0.01749 -0.02035 3.12001 D135 0.00236 -0.00009 -0.00575 -0.01589 -0.02157 -0.01921 D136 -0.00208 -0.00024 -0.00572 0.00126 -0.00444 -0.00652 D137 3.14051 0.00000 -0.00276 0.00323 0.00043 3.14094 D138 3.13595 -0.00020 -0.00299 -0.00033 -0.00326 3.13269 D139 -0.00464 0.00005 -0.00002 0.00163 0.00160 -0.00304 D140 -0.00024 0.00010 0.00082 0.01203 0.01277 0.01253 D141 3.13961 0.00035 0.00609 0.00900 0.01497 -3.12860 D142 3.14035 -0.00014 -0.00214 0.01006 0.00791 -3.13492 D143 -0.00298 0.00011 0.00313 0.00703 0.01011 0.00713 D144 0.00852 0.00044 0.00271 -0.01619 -0.01350 -0.00498 D145 -3.14039 0.00030 0.01025 -0.00375 0.00637 -3.13402 D146 -3.13132 0.00018 -0.00255 -0.01314 -0.01571 3.13616 D147 0.00295 0.00004 0.00499 -0.00069 0.00416 0.00712 Item Value Threshold Converged? Maximum Force 0.067029 0.000450 NO RMS Force 0.011669 0.000300 NO Maximum Displacement 2.775994 0.001800 NO RMS Displacement 0.480748 0.001200 NO Predicted change in Energy=-1.558395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472853 1.473004 2.207476 2 6 0 -2.057798 2.942740 2.046256 3 1 0 -2.324025 3.318735 1.059491 4 1 0 -2.563248 3.552308 2.798151 5 1 0 -0.979670 3.054211 2.180605 6 6 0 -2.069187 0.972719 3.600502 7 1 0 -2.326124 -0.081560 3.730425 8 1 0 -0.995447 1.089694 3.765084 9 1 0 -2.594645 1.544438 4.366520 10 6 0 -3.990107 1.315916 2.018341 11 1 0 -4.289214 0.273912 2.152668 12 1 0 -4.519129 1.919624 2.758987 13 1 0 -4.293792 1.641165 1.023944 14 7 0 -1.741384 0.624002 1.235208 15 6 0 -1.757323 0.739450 -0.100257 16 6 0 -0.898114 -0.279230 -0.899209 17 6 0 -1.589209 -1.632460 -1.101944 18 6 0 -2.950753 -1.801397 -0.847032 19 6 0 -3.581860 -3.010800 -1.128170 20 6 0 -2.862017 -4.069689 -1.668918 21 6 0 -1.504553 -3.907690 -1.932525 22 6 0 -0.876896 -2.699069 -1.653901 23 1 0 0.178517 -2.588048 -1.871864 24 1 0 -0.932342 -4.723772 -2.357503 25 1 0 -3.352271 -5.011007 -1.886013 26 1 0 -4.639586 -3.120958 -0.920361 27 1 0 -3.534350 -0.992260 -0.427634 28 7 0 0.518964 -0.389357 -0.481925 29 6 0 1.508424 0.172553 -1.425183 30 6 0 1.406335 1.675366 -1.609333 31 6 0 1.341301 2.218070 -2.891178 32 6 0 1.296119 3.598161 -3.081343 33 6 0 1.311009 4.451885 -1.985203 34 6 0 1.377255 3.919599 -0.698485 35 6 0 1.424427 2.543800 -0.512702 36 1 0 1.472246 2.141320 0.490811 37 1 0 1.390491 4.582124 0.158776 38 1 0 1.258601 5.525017 -2.124170 39 1 0 1.237771 3.996656 -4.087125 40 1 0 1.326471 1.560886 -3.753604 41 1 0 2.496868 -0.093054 -1.057452 42 1 0 1.375406 -0.316369 -2.392359 43 6 0 0.874962 -1.086191 0.622687 44 6 0 2.338612 -1.304584 0.907495 45 6 0 2.976610 -0.508647 1.857837 46 6 0 4.302248 -0.759194 2.199809 47 6 0 4.992814 -1.808858 1.601656 48 6 0 4.350843 -2.613263 0.664995 49 6 0 3.027476 -2.361803 0.314829 50 1 0 2.533707 -2.998679 -0.410904 51 1 0 4.877609 -3.439867 0.203614 52 1 0 6.024704 -2.002654 1.868048 53 1 0 4.792242 -0.133541 2.935916 54 1 0 2.438985 0.298273 2.342747 55 8 0 0.038781 -1.541466 1.410307 56 1 0 -0.860147 0.190137 -1.881614 57 8 0 -2.405517 1.573459 -0.732154 58 1 0 -1.215395 -0.167518 1.597616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1549293 0.1407304 0.1118705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2942.3272586122 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.32D-07 NBFU= 973 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.996794 0.007793 -0.024726 -0.075692 Ang= 9.18 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.967192 -0.025194 -0.113419 -0.225921 Ang= -29.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48505323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2775 2634. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3351 3175. Error on total polarization charges = 0.02374 SCF Done: E(RB3LYP) = -1267.99876977 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081007 0.000432439 0.000250747 2 6 0.000179122 -0.000073357 0.000256743 3 1 -0.000081803 0.000108526 -0.000037858 4 1 -0.000213848 0.000027561 0.000079197 5 1 -0.000210707 0.000191566 -0.000038685 6 6 0.000073069 -0.000020574 -0.000162962 7 1 0.000086151 0.000077074 -0.000073397 8 1 0.000116670 -0.000071163 -0.000002844 9 1 -0.000021210 0.000024700 0.000129189 10 6 -0.000181778 -0.000298089 -0.000217930 11 1 0.000000413 -0.000070730 0.000021026 12 1 0.000180851 0.000112165 0.000030490 13 1 0.000033020 0.000128186 0.000004083 14 7 -0.000013150 0.000347472 0.000043337 15 6 -0.001833525 -0.001188294 0.000157592 16 6 0.001453888 0.001481189 -0.001354876 17 6 -0.000375568 0.000330852 0.000424000 18 6 -0.000184816 -0.000553180 0.000177656 19 6 -0.000141041 0.000223984 0.000099746 20 6 0.000185378 -0.000229077 -0.000108756 21 6 -0.000185541 -0.000057891 -0.000257427 22 6 0.000440114 -0.000228326 0.000135495 23 1 0.000113912 0.000013135 -0.000583592 24 1 0.000000588 -0.000086021 0.000080139 25 1 -0.000046882 0.000024434 -0.000029519 26 1 -0.000071752 -0.000015347 -0.000049301 27 1 0.000013769 0.000077630 0.000263362 28 7 0.002702813 -0.001715089 0.000947395 29 6 0.000582210 0.002664465 0.000351043 30 6 -0.002050032 0.000462613 0.000444091 31 6 0.000800041 -0.000317849 0.000455448 32 6 0.000407756 -0.000231915 -0.001081594 33 6 -0.000505461 0.000796321 -0.000019252 34 6 0.000460398 0.000174919 0.000497753 35 6 0.001001480 -0.001310589 -0.000786554 36 1 -0.000831739 0.000263954 -0.000197287 37 1 -0.000219888 0.000024027 -0.000351731 38 1 0.000215177 -0.000612768 0.000264941 39 1 -0.000140599 0.000125608 0.000462419 40 1 -0.000048223 0.000037002 -0.000427670 41 1 0.000995788 0.000163056 0.000627677 42 1 0.000091109 -0.000933275 0.000116384 43 6 -0.001303617 -0.001493685 0.000843695 44 6 -0.000276553 0.001569551 -0.000844281 45 6 -0.001955588 -0.000200924 0.000007991 46 6 0.000276476 0.000507325 0.000606689 47 6 -0.000148616 -0.000031221 -0.000114472 48 6 0.000729005 -0.000108620 -0.000397741 49 6 -0.000225703 -0.001371105 -0.001048916 50 1 -0.000124432 0.000251461 0.000780378 51 1 -0.000098573 -0.000059934 0.000154178 52 1 -0.000077596 0.000024153 -0.000063900 53 1 -0.000047781 -0.000143952 0.000023676 54 1 0.000557346 -0.000355272 0.000042571 55 8 -0.001296801 0.000880380 -0.001061575 56 1 -0.000161597 -0.000764979 0.000486124 57 8 0.001213233 0.000996599 0.000207291 58 1 0.000083635 0.000000879 -0.000160425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702813 RMS 0.000646359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004114130 RMS 0.000499860 Search for a local minimum. Step number 57 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 55 57 DE= -2.74D-04 DEPred=-1.56D-03 R= 1.76D-01 Trust test= 1.76D-01 RLast= 9.48D-01 DXMaxT set to 3.03D-01 ITU= 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00020 0.00191 0.00324 0.00353 Eigenvalues --- 0.00391 0.00467 0.00709 0.00955 0.01254 Eigenvalues --- 0.01498 0.01706 0.01710 0.01804 0.01966 Eigenvalues --- 0.02137 0.02219 0.02231 0.02266 0.02278 Eigenvalues --- 0.02282 0.02284 0.02287 0.02293 0.02295 Eigenvalues --- 0.02297 0.02301 0.02302 0.02303 0.02306 Eigenvalues --- 0.02308 0.02309 0.02313 0.02317 0.02328 Eigenvalues --- 0.02356 0.02375 0.02455 0.02580 0.03094 Eigenvalues --- 0.03823 0.04588 0.04762 0.04996 0.05484 Eigenvalues --- 0.05524 0.05550 0.05597 0.05680 0.05681 Eigenvalues --- 0.05710 0.05812 0.06448 0.06573 0.06745 Eigenvalues --- 0.06926 0.08599 0.09705 0.13293 0.13763 Eigenvalues --- 0.15343 0.15352 0.15628 0.15635 0.15897 Eigenvalues --- 0.15974 0.15981 0.15991 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16009 0.16015 0.16019 0.16033 Eigenvalues --- 0.16052 0.16056 0.16112 0.16199 0.16329 Eigenvalues --- 0.16474 0.19044 0.19710 0.21583 0.21911 Eigenvalues --- 0.21990 0.22010 0.22044 0.22107 0.22340 Eigenvalues --- 0.22713 0.22860 0.23423 0.23546 0.24099 Eigenvalues --- 0.24556 0.25080 0.25368 0.25713 0.26839 Eigenvalues --- 0.27855 0.29211 0.29492 0.29840 0.29932 Eigenvalues --- 0.31130 0.31554 0.33607 0.33756 0.34115 Eigenvalues --- 0.34440 0.34985 0.35039 0.35059 0.35086 Eigenvalues --- 0.35152 0.35184 0.35209 0.35281 0.35413 Eigenvalues --- 0.35639 0.35918 0.35941 0.35958 0.35969 Eigenvalues --- 0.35979 0.35991 0.36004 0.36007 0.36011 Eigenvalues --- 0.36019 0.36034 0.36071 0.36083 0.36186 Eigenvalues --- 0.37070 0.38194 0.40127 0.41890 0.43227 Eigenvalues --- 0.43448 0.43582 0.43705 0.43906 0.44143 Eigenvalues --- 0.45154 0.45853 0.46626 0.47557 0.48079 Eigenvalues --- 0.48101 0.48237 0.48376 0.48473 0.48622 Eigenvalues --- 0.48726 0.49402 0.50244 0.59422 0.71115 Eigenvalues --- 0.88474 0.93025 2.70422 RFO step: Lambda=-1.09792267D-04 EMin= 2.87829409D-06 Quartic linear search produced a step of 0.18123. Iteration 1 RMS(Cart)= 0.12198892 RMS(Int)= 0.00937791 Iteration 2 RMS(Cart)= 0.03692150 RMS(Int)= 0.00071027 Iteration 3 RMS(Cart)= 0.00124449 RMS(Int)= 0.00002040 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00002039 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90206 0.00026 -0.00011 -0.00075 -0.00086 2.90120 R2 2.89921 -0.00022 0.00007 -0.00069 -0.00062 2.89859 R3 2.90460 -0.00000 0.00010 -0.00033 -0.00024 2.90436 R4 2.80365 0.00055 -0.00043 -0.00007 -0.00050 2.80316 R5 2.05794 -0.00009 -0.00003 -0.00106 -0.00109 2.05685 R6 2.06352 0.00014 -0.00008 -0.00017 -0.00025 2.06327 R7 2.06390 -0.00007 0.00002 -0.00009 -0.00007 2.06383 R8 2.06526 0.00005 0.00001 -0.00011 -0.00010 2.06515 R9 2.06464 -0.00001 -0.00002 -0.00042 -0.00044 2.06420 R10 2.06123 0.00006 -0.00003 -0.00017 -0.00021 2.06103 R11 2.06429 -0.00001 0.00002 -0.00012 -0.00010 2.06419 R12 2.06394 0.00003 -0.00003 -0.00031 -0.00034 2.06360 R13 2.05870 0.00004 0.00007 0.00048 0.00055 2.05925 R14 2.53325 0.00014 -0.00003 0.00030 0.00027 2.53353 R15 1.92205 0.00003 0.00006 0.00009 0.00016 1.92221 R16 2.93624 0.00094 -0.00027 0.00093 0.00066 2.93690 R17 2.32599 0.00150 -0.00039 -0.00185 -0.00224 2.32375 R18 2.89686 -0.00019 0.00021 -0.00306 -0.00285 2.89401 R19 2.79932 0.00110 -0.00101 0.00431 0.00330 2.80263 R20 2.05873 0.00022 -0.00009 -0.00003 -0.00012 2.05862 R21 2.63705 -0.00057 0.00024 0.00090 0.00114 2.63818 R22 2.63866 0.00069 -0.00027 -0.00182 -0.00208 2.63657 R23 2.63208 0.00007 -0.00004 -0.00108 -0.00112 2.63096 R24 2.04508 0.00018 -0.00007 -0.00052 -0.00059 2.04449 R25 2.62653 0.00022 -0.00008 -0.00009 -0.00017 2.62636 R26 2.04763 0.00000 -0.00000 -0.00026 -0.00027 2.04737 R27 2.63103 -0.00005 -0.00002 -0.00097 -0.00099 2.63004 R28 2.04716 0.00001 -0.00001 -0.00027 -0.00028 2.04688 R29 2.62689 0.00012 -0.00004 0.00003 -0.00001 2.62688 R30 2.04756 0.00004 -0.00003 -0.00030 -0.00033 2.04723 R31 2.04731 -0.00032 0.00016 0.00021 0.00037 2.04768 R32 2.79303 -0.00028 0.00186 -0.00247 -0.00061 2.79242 R33 2.55810 0.00411 -0.00151 -0.00444 -0.00594 2.55216 R34 2.86764 -0.00110 0.00032 0.00198 0.00230 2.86995 R35 2.05520 -0.00069 -0.00018 0.00235 0.00217 2.05737 R36 2.06332 0.00039 -0.00032 -0.00088 -0.00120 2.06212 R37 2.63336 0.00047 -0.00073 0.00338 0.00266 2.63602 R38 2.64366 -0.00119 0.00112 -0.00404 -0.00292 2.64074 R39 2.63402 -0.00033 0.00063 -0.00360 -0.00297 2.63105 R40 2.04919 0.00016 -0.00010 -0.00015 -0.00024 2.04895 R41 2.62569 0.00046 -0.00063 0.00327 0.00263 2.62833 R42 2.04737 0.00003 -0.00004 -0.00024 -0.00028 2.04709 R43 2.63436 0.00007 0.00051 -0.00345 -0.00294 2.63142 R44 2.04726 0.00003 -0.00001 -0.00026 -0.00027 2.04699 R45 2.62499 0.00028 -0.00064 0.00377 0.00313 2.62812 R46 2.04755 -0.00001 0.00001 -0.00018 -0.00017 2.04738 R47 2.04520 0.00087 -0.00022 -0.00004 -0.00027 2.04494 R48 2.84784 0.00044 0.00021 0.00221 0.00242 2.85026 R49 2.33503 0.00177 -0.00034 -0.00250 -0.00283 2.33220 R50 2.63460 0.00098 -0.00045 -0.00276 -0.00321 2.63139 R51 2.63445 0.00106 -0.00068 -0.00176 -0.00245 2.63201 R52 2.63007 -0.00022 0.00007 0.00099 0.00106 2.63113 R53 2.04867 -0.00040 0.00034 0.00064 0.00098 2.04965 R54 2.62968 0.00039 -0.00003 -0.00098 -0.00101 2.62868 R55 2.04701 0.00004 -0.00001 -0.00009 -0.00010 2.04691 R56 2.62973 0.00038 -0.00025 -0.00049 -0.00074 2.62899 R57 2.04695 0.00001 -0.00001 -0.00021 -0.00022 2.04673 R58 2.63015 -0.00025 0.00036 0.00049 0.00085 2.63100 R59 2.04722 -0.00004 0.00001 -0.00021 -0.00020 2.04702 R60 2.04938 -0.00064 0.00038 0.00028 0.00066 2.05004 A1 1.91377 -0.00018 -0.00007 -0.00274 -0.00281 1.91096 A2 1.93016 0.00008 -0.00035 -0.00033 -0.00067 1.92949 A3 1.92369 0.00037 -0.00001 0.00821 0.00820 1.93189 A4 1.91572 0.00009 0.00025 -0.00019 0.00006 1.91578 A5 1.85324 -0.00012 0.00026 -0.00142 -0.00115 1.85209 A6 1.92576 -0.00025 -0.00006 -0.00360 -0.00366 1.92210 A7 1.93851 0.00006 -0.00001 0.00121 0.00121 1.93972 A8 1.91438 -0.00002 -0.00012 -0.00180 -0.00192 1.91245 A9 1.93003 -0.00002 0.00006 0.00043 0.00049 1.93052 A10 1.89444 0.00001 0.00004 0.00129 0.00134 1.89578 A11 1.89394 0.00011 -0.00051 -0.00045 -0.00096 1.89298 A12 1.89152 -0.00013 0.00054 -0.00069 -0.00015 1.89137 A13 1.93977 -0.00009 0.00013 -0.00005 0.00008 1.93985 A14 1.93954 -0.00014 0.00016 -0.00055 -0.00040 1.93915 A15 1.91770 -0.00001 0.00001 0.00052 0.00052 1.91822 A16 1.89275 0.00012 -0.00017 -0.00044 -0.00061 1.89214 A17 1.88482 0.00007 -0.00020 -0.00040 -0.00060 1.88422 A18 1.88760 0.00007 0.00007 0.00094 0.00101 1.88861 A19 1.93119 -0.00013 0.00014 0.00075 0.00090 1.93209 A20 1.91579 0.00021 0.00005 0.00162 0.00166 1.91746 A21 1.93582 0.00010 -0.00028 -0.00207 -0.00236 1.93347 A22 1.88730 0.00001 -0.00003 0.00025 0.00021 1.88751 A23 1.89727 -0.00001 -0.00007 0.00037 0.00030 1.89757 A24 1.89540 -0.00020 0.00020 -0.00090 -0.00070 1.89470 A25 2.21143 0.00010 0.00004 -0.00010 -0.00015 2.21128 A26 2.05645 0.00001 -0.00010 -0.00157 -0.00177 2.05468 A27 2.01322 -0.00013 0.00010 0.00006 0.00006 2.01328 A28 2.03668 0.00135 -0.00055 0.00236 0.00180 2.03847 A29 2.18468 -0.00066 0.00046 0.00094 0.00139 2.18608 A30 2.06174 -0.00070 0.00012 -0.00324 -0.00313 2.05861 A31 1.97954 -0.00069 -0.00032 -0.00088 -0.00120 1.97833 A32 2.01848 0.00083 0.00011 0.00682 0.00692 2.02540 A33 1.77265 0.00002 -0.00060 -0.00210 -0.00271 1.76994 A34 1.98548 -0.00001 0.00033 -0.00454 -0.00421 1.98127 A35 1.85123 0.00055 -0.00113 -0.00118 -0.00231 1.84892 A36 1.82628 -0.00071 0.00154 0.00168 0.00322 1.82949 A37 2.12067 -0.00101 0.00061 0.00518 0.00578 2.12645 A38 2.09049 0.00126 -0.00078 -0.00496 -0.00574 2.08475 A39 2.06857 -0.00024 0.00013 0.00007 0.00020 2.06877 A40 2.10638 0.00025 -0.00019 -0.00019 -0.00037 2.10601 A41 2.10184 -0.00032 0.00027 -0.00036 -0.00008 2.10176 A42 2.07497 0.00007 -0.00009 0.00054 0.00046 2.07542 A43 2.10061 0.00004 0.00002 -0.00018 -0.00015 2.10046 A44 2.08503 0.00001 -0.00007 0.00023 0.00017 2.08520 A45 2.09754 -0.00005 0.00004 -0.00006 -0.00001 2.09753 A46 2.08286 -0.00011 0.00010 0.00033 0.00042 2.08328 A47 2.10084 0.00003 0.00003 0.00001 0.00004 2.10089 A48 2.09948 0.00008 -0.00013 -0.00034 -0.00047 2.09901 A49 2.09838 -0.00001 -0.00008 -0.00023 -0.00031 2.09807 A50 2.09615 0.00012 -0.00018 -0.00010 -0.00028 2.09587 A51 2.08865 -0.00010 0.00026 0.00032 0.00058 2.08923 A52 2.10953 0.00006 0.00002 0.00019 0.00020 2.10973 A53 2.09233 0.00048 -0.00062 -0.00026 -0.00089 2.09145 A54 2.08132 -0.00054 0.00060 0.00007 0.00067 2.08199 A55 2.01792 -0.00204 0.00122 0.00470 0.00580 2.02372 A56 2.11730 -0.00031 0.00052 0.00178 0.00218 2.11948 A57 2.14173 0.00238 -0.00100 -0.00452 -0.00565 2.13607 A58 1.99206 -0.00004 -0.00214 0.00492 0.00277 1.99483 A59 1.87528 0.00083 -0.00119 0.00149 0.00031 1.87559 A60 1.88969 0.00022 -0.00026 -0.00206 -0.00233 1.88736 A61 1.92201 -0.00087 0.00116 -0.00254 -0.00140 1.92060 A62 1.90473 0.00023 0.00011 -0.00514 -0.00503 1.89970 A63 1.87641 -0.00039 0.00262 0.00344 0.00605 1.88246 A64 2.09491 -0.00070 0.00274 -0.00351 -0.00078 2.09413 A65 2.11621 0.00004 -0.00250 0.00157 -0.00093 2.11528 A66 2.07135 0.00065 -0.00020 0.00187 0.00167 2.07303 A67 2.10902 -0.00034 0.00020 -0.00090 -0.00070 2.10832 A68 2.09001 -0.00018 0.00042 0.00064 0.00106 2.09107 A69 2.08416 0.00053 -0.00062 0.00025 -0.00037 2.08379 A70 2.09484 -0.00009 -0.00013 -0.00023 -0.00037 2.09447 A71 2.08585 0.00054 -0.00074 -0.00008 -0.00082 2.08502 A72 2.10244 -0.00045 0.00087 0.00033 0.00119 2.10363 A73 2.08755 0.00001 0.00019 0.00046 0.00064 2.08819 A74 2.10240 -0.00043 0.00063 -0.00028 0.00035 2.10275 A75 2.09315 0.00041 -0.00083 -0.00022 -0.00105 2.09210 A76 2.09814 -0.00001 -0.00008 0.00034 0.00027 2.09840 A77 2.09137 0.00042 -0.00074 0.00019 -0.00055 2.09082 A78 2.09368 -0.00041 0.00082 -0.00053 0.00028 2.09396 A79 2.10546 -0.00023 0.00003 -0.00155 -0.00153 2.10393 A80 2.09043 0.00032 -0.00068 -0.00125 -0.00195 2.08848 A81 2.08730 -0.00009 0.00066 0.00282 0.00347 2.09077 A82 2.07628 0.00277 -0.00163 -0.01153 -0.01318 2.06310 A83 2.13156 -0.00065 0.00060 0.00518 0.00576 2.13732 A84 2.07531 -0.00212 0.00103 0.00629 0.00730 2.08261 A85 2.08351 0.00072 -0.00543 -0.01660 -0.02203 2.06147 A86 2.10536 -0.00031 0.00490 0.01304 0.01794 2.12331 A87 2.09049 -0.00042 0.00053 0.00397 0.00449 2.09498 A88 2.09507 0.00013 -0.00020 -0.00209 -0.00230 2.09278 A89 2.09773 -0.00033 -0.00018 -0.00048 -0.00065 2.09708 A90 2.09029 0.00020 0.00037 0.00259 0.00296 2.09324 A91 2.09768 -0.00007 -0.00002 -0.00031 -0.00034 2.09734 A92 2.08730 0.00018 -0.00009 0.00054 0.00046 2.08776 A93 2.09820 -0.00012 0.00011 -0.00023 -0.00012 2.09808 A94 2.09026 0.00029 -0.00008 0.00091 0.00081 2.09107 A95 2.09669 -0.00016 0.00006 -0.00046 -0.00039 2.09630 A96 2.09623 -0.00013 0.00002 -0.00043 -0.00041 2.09581 A97 2.09849 -0.00016 0.00012 -0.00007 0.00003 2.09852 A98 2.09833 -0.00010 0.00024 0.00025 0.00050 2.09883 A99 2.08637 0.00026 -0.00036 -0.00018 -0.00053 2.08584 A100 2.09426 0.00022 -0.00036 -0.00243 -0.00280 2.09146 A101 2.10002 -0.00044 0.00110 0.00265 0.00375 2.10377 A102 2.08883 0.00022 -0.00075 -0.00018 -0.00093 2.08790 D1 3.13056 0.00002 0.00274 0.01056 0.01330 -3.13932 D2 -1.05847 0.00006 0.00272 0.01176 0.01448 -1.04400 D3 1.02671 -0.00014 0.00334 0.01004 0.01338 1.04009 D4 -1.03768 0.00006 0.00278 0.00832 0.01110 -1.02657 D5 1.05647 0.00010 0.00276 0.00952 0.01228 1.06875 D6 -3.14153 -0.00010 0.00338 0.00780 0.01118 -3.13034 D7 1.09647 0.00005 0.00247 0.00911 0.01159 1.10806 D8 -3.09257 0.00009 0.00244 0.01032 0.01276 -3.07980 D9 -1.00738 -0.00011 0.00307 0.00859 0.01167 -0.99571 D10 -3.11117 -0.00013 0.00362 0.00130 0.00492 -3.10625 D11 -1.00155 -0.00014 0.00360 0.00033 0.00393 -0.99762 D12 1.08689 -0.00015 0.00379 0.00149 0.00528 1.09217 D13 1.04838 -0.00016 0.00393 0.00359 0.00752 1.05590 D14 -3.12519 -0.00018 0.00391 0.00262 0.00653 -3.11866 D15 -1.03674 -0.00019 0.00410 0.00378 0.00788 -1.02886 D16 -1.03314 0.00015 0.00372 0.00878 0.01250 -1.02064 D17 1.07648 0.00014 0.00370 0.00781 0.01151 1.08799 D18 -3.11826 0.00013 0.00389 0.00897 0.01286 -3.10540 D19 -3.12175 0.00014 0.00076 0.01219 0.01295 -3.10880 D20 -1.04016 0.00020 0.00084 0.01399 0.01483 -1.02533 D21 1.05440 0.00016 0.00094 0.01260 0.01353 1.06794 D22 -1.00796 0.00002 0.00061 0.00843 0.00904 -0.99891 D23 1.07363 0.00008 0.00069 0.01024 0.01093 1.08456 D24 -3.11499 0.00004 0.00079 0.00885 0.00963 -3.10536 D25 1.02850 -0.00022 0.00105 0.00448 0.00553 1.03403 D26 3.11009 -0.00015 0.00112 0.00628 0.00741 3.11750 D27 -1.07854 -0.00020 0.00122 0.00489 0.00611 -1.07242 D28 -1.02524 -0.00040 0.00729 0.01469 0.02199 -1.00325 D29 2.18917 -0.00007 0.00660 0.04275 0.04935 2.23852 D30 -3.09675 -0.00032 0.00723 0.01441 0.02164 -3.07511 D31 0.11766 0.00002 0.00654 0.04246 0.04900 0.16666 D32 1.11150 -0.00022 0.00681 0.01738 0.02420 1.13570 D33 -1.95727 0.00012 0.00612 0.04544 0.05155 -1.90572 D34 3.14020 0.00054 -0.00360 0.00094 -0.00267 3.13753 D35 -0.01551 -0.00011 -0.00199 0.00601 0.00403 -0.01148 D36 -0.07265 0.00022 -0.00294 -0.02658 -0.02953 -0.10218 D37 3.05483 -0.00043 -0.00133 -0.02151 -0.02283 3.03200 D38 1.42704 -0.00054 0.00714 0.05190 0.05903 1.48606 D39 -0.91226 -0.00066 0.00686 0.05258 0.05943 -0.85283 D40 -2.87764 -0.00018 0.00535 0.04899 0.05433 -2.82330 D41 -1.70148 0.00006 0.00563 0.04717 0.05281 -1.64867 D42 2.24241 -0.00005 0.00536 0.04785 0.05321 2.29562 D43 0.27704 0.00043 0.00385 0.04426 0.04811 0.32515 D44 0.22979 -0.00038 -0.00209 -0.06652 -0.06862 0.16117 D45 -3.00245 -0.00030 -0.00265 -0.06270 -0.06535 -3.06780 D46 2.58455 0.00014 -0.00192 -0.06190 -0.06382 2.52073 D47 -0.64768 0.00022 -0.00248 -0.05807 -0.06056 -0.70824 D48 -1.70085 -0.00039 -0.00058 -0.06294 -0.06352 -1.76437 D49 1.35010 -0.00031 -0.00114 -0.05912 -0.06025 1.28984 D50 -1.89890 0.00033 0.00741 0.01487 0.02233 -1.87657 D51 1.35933 -0.00004 0.00147 -0.00300 -0.00159 1.35774 D52 2.04768 0.00051 0.00743 0.01388 0.02136 2.06904 D53 -0.97727 0.00015 0.00149 -0.00400 -0.00256 -0.97983 D54 0.03513 0.00030 0.00768 0.01652 0.02427 0.05940 D55 -2.98983 -0.00007 0.00175 -0.00135 0.00035 -2.98947 D56 3.06021 0.00024 -0.00130 0.00373 0.00244 3.06265 D57 -0.08033 0.00016 -0.00119 0.00283 0.00165 -0.07868 D58 0.00816 0.00009 -0.00070 0.00021 -0.00049 0.00767 D59 -3.13238 0.00001 -0.00059 -0.00069 -0.00128 -3.13366 D60 -3.06417 -0.00013 0.00114 -0.00494 -0.00380 -3.06796 D61 0.07510 -0.00002 -0.00024 -0.00854 -0.00877 0.06633 D62 -0.01052 -0.00009 0.00062 -0.00095 -0.00033 -0.01086 D63 3.12874 0.00001 -0.00075 -0.00455 -0.00531 3.12344 D64 -0.00049 -0.00005 0.00041 0.00055 0.00096 0.00047 D65 3.13931 -0.00008 0.00061 0.00079 0.00140 3.14071 D66 3.14006 0.00003 0.00030 0.00143 0.00174 -3.14138 D67 -0.00332 -0.00001 0.00050 0.00168 0.00218 -0.00114 D68 -0.00497 0.00002 -0.00002 -0.00057 -0.00059 -0.00556 D69 3.13967 -0.00003 0.00031 0.00048 0.00080 3.14047 D70 3.13843 0.00005 -0.00022 -0.00081 -0.00103 3.13740 D71 -0.00011 0.00000 0.00012 0.00024 0.00036 0.00024 D72 0.00263 -0.00003 -0.00006 -0.00017 -0.00023 0.00240 D73 -3.13755 -0.00001 0.00001 0.00207 0.00209 -3.13546 D74 3.14117 0.00002 -0.00039 -0.00122 -0.00161 3.13956 D75 0.00099 0.00004 -0.00032 0.00102 0.00070 0.00169 D76 0.00522 0.00007 -0.00025 0.00095 0.00070 0.00592 D77 -3.13406 -0.00004 0.00111 0.00452 0.00565 -3.12841 D78 -3.13778 0.00005 -0.00032 -0.00129 -0.00161 -3.13939 D79 0.00613 -0.00006 0.00105 0.00229 0.00334 0.00947 D80 1.13284 0.00035 -0.01260 0.01201 -0.00057 1.13227 D81 -3.01387 -0.00017 -0.01342 0.01308 -0.00031 -3.01418 D82 -0.99206 -0.00009 -0.01110 0.01683 0.00574 -0.98631 D83 -2.12719 0.00052 -0.00642 0.03063 0.02419 -2.10300 D84 0.00928 -0.00000 -0.00724 0.03170 0.02445 0.03373 D85 2.03110 0.00008 -0.00493 0.03546 0.03050 2.06160 D86 3.01425 -0.00033 -0.00324 -0.01205 -0.01534 2.99890 D87 -0.13612 -0.00009 -0.00555 -0.01957 -0.02517 -0.16129 D88 -0.00231 -0.00041 -0.00981 -0.03187 -0.04164 -0.04394 D89 3.13051 -0.00017 -0.01212 -0.03939 -0.05146 3.07905 D90 -2.25477 0.00012 0.04307 0.02684 0.06991 -2.18486 D91 0.92788 0.00017 0.04206 0.02872 0.07078 0.99865 D92 1.91770 -0.00029 0.04525 0.02336 0.06862 1.98632 D93 -1.18284 -0.00025 0.04424 0.02525 0.06949 -1.11334 D94 -0.13818 0.00056 0.04135 0.02374 0.06509 -0.07309 D95 3.04446 0.00060 0.04034 0.02562 0.06596 3.11043 D96 -3.10069 0.00009 -0.00255 0.00065 -0.00191 -3.10260 D97 0.03987 0.00012 -0.00302 -0.00137 -0.00440 0.03547 D98 0.00090 0.00003 -0.00163 -0.00119 -0.00282 -0.00192 D99 3.14146 0.00006 -0.00210 -0.00321 -0.00531 3.13615 D100 3.10209 -0.00009 0.00229 0.00047 0.00276 3.10484 D101 -0.04313 -0.00009 0.00419 0.00701 0.01117 -0.03196 D102 0.00101 -0.00002 0.00121 0.00246 0.00367 0.00468 D103 3.13897 -0.00002 0.00311 0.00899 0.01209 -3.13212 D104 -0.00389 0.00003 0.00051 -0.00073 -0.00021 -0.00411 D105 -3.13305 -0.00014 0.00109 -0.00155 -0.00046 -3.13351 D106 3.13873 -0.00001 0.00098 0.00129 0.00226 3.14099 D107 0.00957 -0.00017 0.00155 0.00047 0.00202 0.01159 D108 0.00494 -0.00010 0.00105 0.00140 0.00245 0.00739 D109 -3.12277 -0.00031 0.00209 0.00436 0.00645 -3.11632 D110 3.13397 0.00008 0.00045 0.00223 0.00268 3.13665 D111 0.00626 -0.00014 0.00150 0.00519 0.00669 0.01294 D112 -0.00306 0.00011 -0.00147 -0.00013 -0.00160 -0.00466 D113 3.14008 0.00002 -0.00166 0.00024 -0.00143 3.13865 D114 3.12473 0.00032 -0.00250 -0.00308 -0.00557 3.11916 D115 -0.01532 0.00023 -0.00270 -0.00270 -0.00540 -0.02072 D116 0.00007 -0.00005 0.00033 -0.00182 -0.00149 -0.00142 D117 -3.13790 -0.00005 -0.00156 -0.00833 -0.00991 3.13538 D118 3.14012 0.00004 0.00052 -0.00219 -0.00166 3.13846 D119 0.00215 0.00003 -0.00136 -0.00871 -0.01008 -0.00793 D120 1.76235 0.00035 0.06297 0.19226 0.25524 2.01760 D121 -1.47331 0.00029 0.06308 0.19742 0.26048 -1.21283 D122 -1.37075 0.00011 0.06520 0.19953 0.26475 -1.10600 D123 1.67677 0.00005 0.06531 0.20470 0.26999 1.94677 D124 3.06292 0.00003 0.00144 0.00749 0.00887 3.07179 D125 -0.06407 -0.00027 0.00272 0.00556 0.00824 -0.05583 D126 0.01458 0.00008 0.00110 0.00186 0.00295 0.01753 D127 -3.11241 -0.00022 0.00237 -0.00007 0.00232 -3.11009 D128 -3.05574 -0.00003 0.00152 0.00027 0.00173 -3.05401 D129 0.07323 0.00021 -0.00071 0.00496 0.00419 0.07742 D130 -0.00859 -0.00002 0.00130 0.00436 0.00567 -0.00292 D131 3.12038 0.00021 -0.00094 0.00904 0.00813 3.12850 D132 -0.00704 -0.00016 -0.00187 -0.00664 -0.00852 -0.01556 D133 3.13692 -0.00010 -0.00158 -0.00662 -0.00819 3.12873 D134 3.12001 0.00013 -0.00314 -0.00475 -0.00792 3.11209 D135 -0.01921 0.00020 -0.00286 -0.00472 -0.00759 -0.02681 D136 -0.00652 0.00017 0.00024 0.00522 0.00547 -0.00104 D137 3.14094 0.00008 0.00058 0.00317 0.00376 -3.13849 D138 3.13269 0.00011 -0.00004 0.00519 0.00514 3.13784 D139 -0.00304 0.00002 0.00030 0.00314 0.00343 0.00039 D140 0.01253 -0.00011 0.00216 0.00103 0.00320 0.01573 D141 -3.12860 -0.00014 0.00160 0.00000 0.00160 -3.12700 D142 -3.13492 -0.00002 0.00182 0.00308 0.00491 -3.13001 D143 0.00713 -0.00005 0.00126 0.00205 0.00331 0.01044 D144 -0.00498 0.00004 -0.00294 -0.00583 -0.00878 -0.01375 D145 -3.13402 -0.00018 -0.00072 -0.01051 -0.01125 3.13791 D146 3.13616 0.00007 -0.00238 -0.00481 -0.00719 3.12898 D147 0.00712 -0.00015 -0.00016 -0.00949 -0.00966 -0.00254 Item Value Threshold Converged? Maximum Force 0.004114 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.839183 0.001800 NO RMS Displacement 0.151161 0.001200 NO Predicted change in Energy=-1.458081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490687 1.513364 2.141489 2 6 0 -2.202494 2.994614 1.858942 3 1 0 -2.546740 3.279058 0.866325 4 1 0 -2.715813 3.614395 2.596835 5 1 0 -1.131336 3.197218 1.924709 6 6 0 -1.994427 1.154648 3.547832 7 1 0 -2.154204 0.095391 3.763995 8 1 0 -0.929498 1.372133 3.656509 9 1 0 -2.538756 1.735775 4.293157 10 6 0 -3.996673 1.226436 2.032839 11 1 0 -4.208254 0.180452 2.265908 12 1 0 -4.545329 1.850473 2.741389 13 1 0 -4.359650 1.441251 1.028067 14 7 0 -1.736683 0.644803 1.204762 15 6 0 -1.797313 0.668100 -0.134349 16 6 0 -0.898614 -0.346984 -0.894153 17 6 0 -1.544093 -1.726229 -1.056541 18 6 0 -2.881750 -1.956359 -0.729871 19 6 0 -3.469526 -3.194536 -0.974374 20 6 0 -2.730027 -4.221804 -1.548339 21 6 0 -1.397537 -3.999028 -1.882744 22 6 0 -0.813369 -2.760961 -1.641343 23 1 0 0.221625 -2.599994 -1.918899 24 1 0 -0.811854 -4.789752 -2.335922 25 1 0 -3.186621 -5.185582 -1.737782 26 1 0 -4.508906 -3.352247 -0.712428 27 1 0 -3.478862 -1.173184 -0.281989 28 7 0 0.521374 -0.404349 -0.470019 29 6 0 1.500859 0.180792 -1.409050 30 6 0 1.355232 1.678998 -1.610668 31 6 0 1.202564 2.197809 -2.896487 32 6 0 1.113999 3.571540 -3.105047 33 6 0 1.172632 4.444388 -2.023769 34 6 0 1.328911 3.936789 -0.736548 35 6 0 1.420398 2.564304 -0.531425 36 1 0 1.547551 2.177828 0.471311 37 1 0 1.377633 4.614646 0.107223 38 1 0 1.081068 5.513113 -2.174788 39 1 0 0.988116 3.950567 -4.112009 40 1 0 1.155160 1.526375 -3.746510 41 1 0 2.495022 -0.049775 -1.029870 42 1 0 1.386619 -0.317354 -2.373196 43 6 0 0.895143 -1.053156 0.653957 44 6 0 2.369577 -1.227904 0.919391 45 6 0 2.914360 -0.598919 2.035888 46 6 0 4.252248 -0.802281 2.363454 47 6 0 5.041037 -1.646657 1.588975 48 6 0 4.489122 -2.289433 0.485493 49 6 0 3.156516 -2.075711 0.143609 50 1 0 2.737210 -2.579395 -0.720884 51 1 0 5.093167 -2.959011 -0.114669 52 1 0 6.080894 -1.806403 1.846350 53 1 0 4.674350 -0.301250 3.226051 54 1 0 2.295651 0.038589 2.658144 55 8 0 0.078327 -1.485939 1.471652 56 1 0 -0.874158 0.091063 -1.891273 57 8 0 -2.508367 1.418991 -0.799680 58 1 0 -1.173128 -0.102891 1.602295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1551307 0.1414939 0.1119938 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2943.9470295957 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.07D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.52D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999840 0.009492 -0.002698 -0.014903 Ang= 2.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48072027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3305 1051. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 8.08D-15 for 3963 3929. Error on total polarization charges = 0.02359 SCF Done: E(RB3LYP) = -1267.99843467 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338821 0.000973977 -0.000603316 2 6 0.000400684 -0.000785090 0.000206735 3 1 0.000153663 0.000180394 0.000124881 4 1 -0.000159939 0.000065848 0.000056371 5 1 -0.000243316 0.000156034 -0.000034348 6 6 -0.000156093 -0.000053572 -0.000387017 7 1 0.000056802 0.000100601 -0.000164351 8 1 0.000026498 -0.000157727 0.000092227 9 1 -0.000044439 0.000054632 0.000186795 10 6 0.000104236 -0.000128008 -0.000066549 11 1 0.000016910 -0.000114923 0.000002081 12 1 0.000118877 0.000233111 0.000041419 13 1 0.000033646 0.000263893 -0.000051955 14 7 0.000193727 0.000314629 0.000792834 15 6 -0.003004675 -0.002705012 0.000143418 16 6 0.001014533 0.001353674 -0.000683210 17 6 -0.000542264 0.001624142 -0.000010275 18 6 -0.000433299 -0.001025220 0.000747989 19 6 -0.000120807 0.000275411 -0.000128843 20 6 0.000286068 -0.000112252 -0.000320771 21 6 -0.000211118 -0.000374252 -0.000144350 22 6 0.000685092 -0.000976639 -0.000143314 23 1 0.000051371 0.000050216 -0.000785894 24 1 0.000003680 -0.000210558 0.000065677 25 1 -0.000037474 0.000046788 -0.000141032 26 1 -0.000100537 0.000055740 -0.000114692 27 1 0.000021537 0.000214194 0.000309924 28 7 0.005661555 -0.000159653 0.001322693 29 6 0.002044616 0.002974132 0.002301173 30 6 -0.000716523 -0.000206361 -0.000754761 31 6 -0.000168730 -0.000377647 -0.000091387 32 6 0.000062947 0.000449731 -0.000080895 33 6 0.000813303 0.000711373 -0.000273629 34 6 -0.000680707 0.000056080 -0.000723060 35 6 0.001108226 -0.000939365 0.000422406 36 1 -0.001136786 0.000640677 -0.000166896 37 1 -0.000358032 -0.000028947 -0.000314892 38 1 0.000320239 -0.000834058 0.000471297 39 1 -0.000082913 0.000235163 0.000670374 40 1 -0.000124502 0.000016620 -0.000606782 41 1 0.003275741 0.001941128 0.001287187 42 1 0.000161002 -0.001621227 0.000027186 43 6 -0.002889324 -0.005644983 0.003072286 44 6 -0.000677652 0.005365075 -0.003692375 45 6 -0.004004263 -0.001729512 0.000102487 46 6 0.000080309 0.001629618 0.000979849 47 6 -0.000267638 -0.000318591 0.000001652 48 6 0.001718530 -0.000049127 -0.000894427 49 6 -0.001504477 -0.003577583 -0.001386378 50 1 -0.001021429 0.000300601 0.000506018 51 1 -0.000160394 -0.000146215 0.000196071 52 1 -0.000118589 -0.000084598 -0.000101692 53 1 -0.000144343 -0.000178732 -0.000009670 54 1 0.000956074 -0.000789049 -0.000023774 55 8 -0.001974196 0.002355503 -0.002416258 56 1 -0.000269088 -0.001224950 0.000713417 57 8 0.002260474 0.001994946 0.000721802 58 1 0.000062026 -0.000080080 -0.000249458 ------------------------------------------------------------------- Cartesian Forces: Max 0.005661555 RMS 0.001264102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013555245 RMS 0.001528638 Search for a local minimum. Step number 58 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 58 57 DE= 3.35D-04 DEPred=-1.46D-04 R=-2.30D+00 Trust test=-2.30D+00 RLast= 6.10D-01 DXMaxT set to 1.52D-01 ITU= -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00160 0.00268 0.00326 0.00349 Eigenvalues --- 0.00382 0.00426 0.00715 0.00948 0.01221 Eigenvalues --- 0.01544 0.01704 0.01716 0.01807 0.01993 Eigenvalues --- 0.02118 0.02196 0.02237 0.02253 0.02278 Eigenvalues --- 0.02281 0.02284 0.02289 0.02294 0.02295 Eigenvalues --- 0.02298 0.02301 0.02302 0.02303 0.02306 Eigenvalues --- 0.02307 0.02310 0.02312 0.02314 0.02328 Eigenvalues --- 0.02354 0.02370 0.02439 0.02506 0.03077 Eigenvalues --- 0.03836 0.04432 0.04732 0.04938 0.05410 Eigenvalues --- 0.05515 0.05544 0.05594 0.05657 0.05674 Eigenvalues --- 0.05694 0.05802 0.06322 0.06490 0.06738 Eigenvalues --- 0.06810 0.08606 0.09352 0.13092 0.13387 Eigenvalues --- 0.15351 0.15371 0.15605 0.15700 0.15901 Eigenvalues --- 0.15972 0.15980 0.15993 0.15995 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16010 0.16015 0.16022 0.16031 Eigenvalues --- 0.16040 0.16050 0.16119 0.16177 0.16334 Eigenvalues --- 0.16427 0.19100 0.19972 0.21600 0.21923 Eigenvalues --- 0.21994 0.22010 0.22043 0.22106 0.22439 Eigenvalues --- 0.22861 0.22894 0.23473 0.23575 0.24110 Eigenvalues --- 0.24679 0.25076 0.25511 0.25849 0.26838 Eigenvalues --- 0.28075 0.29274 0.29538 0.29883 0.30070 Eigenvalues --- 0.31132 0.32428 0.33597 0.33735 0.34119 Eigenvalues --- 0.34451 0.35006 0.35043 0.35059 0.35086 Eigenvalues --- 0.35155 0.35184 0.35210 0.35281 0.35412 Eigenvalues --- 0.35685 0.35935 0.35944 0.35958 0.35970 Eigenvalues --- 0.35980 0.35991 0.36005 0.36011 0.36012 Eigenvalues --- 0.36018 0.36040 0.36076 0.36179 0.36514 Eigenvalues --- 0.37117 0.38203 0.40079 0.41969 0.43235 Eigenvalues --- 0.43524 0.43632 0.43709 0.44015 0.44142 Eigenvalues --- 0.45335 0.46053 0.46540 0.47560 0.48080 Eigenvalues --- 0.48099 0.48228 0.48374 0.48472 0.48620 Eigenvalues --- 0.48723 0.49467 0.50161 0.59465 0.76160 Eigenvalues --- 0.90583 0.93122 1.85920 RFO step: Lambda=-2.68143702D-04 EMin= 8.13715019D-06 Quartic linear search produced a step of -0.73629. Iteration 1 RMS(Cart)= 0.11788801 RMS(Int)= 0.00284388 Iteration 2 RMS(Cart)= 0.00545110 RMS(Int)= 0.00004364 Iteration 3 RMS(Cart)= 0.00001184 RMS(Int)= 0.00004330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90120 0.00031 0.00063 -0.00095 -0.00032 2.90088 R2 2.89859 0.00017 0.00045 0.00133 0.00178 2.90037 R3 2.90436 0.00034 0.00017 0.00139 0.00156 2.90592 R4 2.80316 0.00054 0.00036 -0.00121 -0.00084 2.80231 R5 2.05685 0.00018 0.00080 0.00055 0.00135 2.05820 R6 2.06327 0.00014 0.00018 -0.00022 -0.00003 2.06324 R7 2.06383 -0.00004 0.00005 0.00026 0.00031 2.06414 R8 2.06515 0.00013 0.00008 0.00016 0.00024 2.06539 R9 2.06420 0.00015 0.00032 0.00043 0.00075 2.06495 R10 2.06103 0.00011 0.00015 -0.00009 0.00006 2.06109 R11 2.06419 0.00001 0.00007 0.00033 0.00040 2.06459 R12 2.06360 0.00017 0.00025 0.00007 0.00032 2.06393 R13 2.05925 0.00004 -0.00040 0.00018 -0.00022 2.05903 R14 2.53353 0.00010 -0.00020 0.00007 -0.00013 2.53339 R15 1.92221 0.00014 -0.00011 -0.00086 -0.00098 1.92123 R16 2.93690 0.00067 -0.00049 -0.00100 -0.00149 2.93541 R17 2.32375 0.00305 0.00165 -0.00076 0.00089 2.32464 R18 2.89401 0.00058 0.00210 0.00061 0.00271 2.89672 R19 2.80263 -0.00014 -0.00243 -0.00180 -0.00423 2.79840 R20 2.05862 0.00032 0.00009 -0.00133 -0.00124 2.05737 R21 2.63818 -0.00099 -0.00084 0.00192 0.00109 2.63927 R22 2.63657 0.00172 0.00153 -0.00032 0.00121 2.63778 R23 2.63096 0.00053 0.00082 -0.00034 0.00048 2.63144 R24 2.04449 0.00032 0.00044 0.00018 0.00062 2.04511 R25 2.62636 0.00045 0.00013 0.00085 0.00098 2.62734 R26 2.04737 0.00010 0.00020 0.00026 0.00046 2.04783 R27 2.63004 0.00029 0.00073 -0.00004 0.00069 2.63073 R28 2.04688 0.00012 0.00021 0.00016 0.00037 2.04725 R29 2.62688 0.00019 0.00001 0.00092 0.00092 2.62780 R30 2.04723 0.00016 0.00025 0.00005 0.00030 2.04753 R31 2.04768 -0.00046 -0.00028 0.00157 0.00129 2.04897 R32 2.79242 0.00127 0.00045 0.00884 0.00928 2.80171 R33 2.55216 0.01092 0.00438 -0.00136 0.00301 2.55518 R34 2.86995 -0.00159 -0.00169 0.00335 0.00166 2.87160 R35 2.05737 -0.00345 -0.00160 -0.00359 -0.00519 2.05218 R36 2.06212 0.00077 0.00089 -0.00119 -0.00031 2.06181 R37 2.63602 -0.00020 -0.00196 -0.00145 -0.00340 2.63261 R38 2.64074 -0.00025 0.00215 0.00528 0.00743 2.64817 R39 2.63105 0.00068 0.00219 0.00234 0.00453 2.63558 R40 2.04895 0.00021 0.00018 -0.00051 -0.00033 2.04862 R41 2.62833 -0.00028 -0.00194 -0.00167 -0.00361 2.62472 R42 2.04709 0.00015 0.00021 0.00007 0.00028 2.04737 R43 2.63142 0.00096 0.00217 0.00127 0.00343 2.63485 R44 2.04699 0.00014 0.00020 0.00020 0.00039 2.04738 R45 2.62812 -0.00066 -0.00230 -0.00166 -0.00396 2.62416 R46 2.04738 0.00008 0.00013 0.00025 0.00038 2.04776 R47 2.04494 0.00117 0.00020 -0.00036 -0.00016 2.04477 R48 2.85026 0.00123 -0.00178 -0.00045 -0.00223 2.84803 R49 2.33220 0.00388 0.00209 0.00078 0.00287 2.33507 R50 2.63139 0.00257 0.00236 0.00060 0.00297 2.63436 R51 2.63201 0.00287 0.00180 -0.00102 0.00078 2.63279 R52 2.63113 -0.00064 -0.00078 0.00043 -0.00035 2.63078 R53 2.04965 -0.00102 -0.00072 0.00056 -0.00016 2.04949 R54 2.62868 0.00077 0.00074 -0.00008 0.00065 2.62933 R55 2.04691 0.00010 0.00007 0.00009 0.00016 2.04708 R56 2.62899 0.00073 0.00054 -0.00014 0.00040 2.62939 R57 2.04673 0.00011 0.00016 0.00026 0.00042 2.04715 R58 2.63100 -0.00064 -0.00063 0.00105 0.00043 2.63143 R59 2.04702 0.00003 0.00015 0.00020 0.00034 2.04736 R60 2.05004 -0.00117 -0.00048 0.00185 0.00137 2.05140 A1 1.91096 0.00010 0.00207 0.00287 0.00495 1.91591 A2 1.92949 0.00014 0.00050 -0.00014 0.00036 1.92985 A3 1.93189 -0.00026 -0.00604 -0.00909 -0.01512 1.91678 A4 1.91578 -0.00011 -0.00004 0.00100 0.00094 1.91672 A5 1.85209 -0.00003 0.00085 0.00204 0.00289 1.85497 A6 1.92210 0.00015 0.00270 0.00346 0.00613 1.92823 A7 1.93972 0.00024 -0.00089 0.00005 -0.00084 1.93888 A8 1.91245 -0.00010 0.00141 -0.00019 0.00123 1.91368 A9 1.93052 -0.00008 -0.00036 0.00019 -0.00017 1.93035 A10 1.89578 -0.00007 -0.00098 -0.00094 -0.00193 1.89385 A11 1.89298 0.00008 0.00070 -0.00181 -0.00111 1.89187 A12 1.89137 -0.00008 0.00011 0.00274 0.00285 1.89422 A13 1.93985 -0.00008 -0.00006 0.00036 0.00030 1.94015 A14 1.93915 -0.00012 0.00029 0.00176 0.00205 1.94119 A15 1.91822 -0.00001 -0.00038 -0.00077 -0.00115 1.91707 A16 1.89214 0.00012 0.00045 -0.00029 0.00016 1.89230 A17 1.88422 0.00007 0.00044 -0.00045 -0.00001 1.88421 A18 1.88861 0.00003 -0.00075 -0.00069 -0.00143 1.88718 A19 1.93209 -0.00020 -0.00066 -0.00032 -0.00098 1.93111 A20 1.91746 0.00018 -0.00123 -0.00050 -0.00172 1.91573 A21 1.93347 0.00032 0.00174 0.00171 0.00345 1.93692 A22 1.88751 0.00003 -0.00016 -0.00065 -0.00081 1.88670 A23 1.89757 -0.00006 -0.00022 -0.00078 -0.00100 1.89656 A24 1.89470 -0.00028 0.00052 0.00050 0.00101 1.89571 A25 2.21128 0.00017 0.00011 0.00047 0.00017 2.21145 A26 2.05468 0.00003 0.00130 0.00217 0.00306 2.05774 A27 2.01328 -0.00024 -0.00004 0.00058 0.00012 2.01340 A28 2.03847 0.00117 -0.00132 -0.00480 -0.00613 2.03235 A29 2.18608 -0.00079 -0.00103 0.00251 0.00148 2.18755 A30 2.05861 -0.00038 0.00230 0.00226 0.00455 2.06317 A31 1.97833 -0.00060 0.00089 0.00449 0.00536 1.98369 A32 2.02540 0.00028 -0.00509 -0.01018 -0.01527 2.01013 A33 1.76994 0.00022 0.00200 0.00060 0.00259 1.77253 A34 1.98127 0.00035 0.00310 0.00123 0.00432 1.98559 A35 1.84892 0.00076 0.00170 0.00019 0.00187 1.85079 A36 1.82949 -0.00102 -0.00237 0.00479 0.00242 1.83191 A37 2.12645 -0.00108 -0.00426 0.00350 -0.00075 2.12569 A38 2.08475 0.00144 0.00423 -0.00256 0.00166 2.08641 A39 2.06877 -0.00035 -0.00015 -0.00103 -0.00118 2.06759 A40 2.10601 0.00032 0.00027 -0.00001 0.00026 2.10627 A41 2.10176 -0.00033 0.00006 0.00191 0.00198 2.10373 A42 2.07542 0.00002 -0.00034 -0.00190 -0.00224 2.07318 A43 2.10046 0.00015 0.00011 0.00068 0.00079 2.10125 A44 2.08520 -0.00003 -0.00012 -0.00083 -0.00095 2.08425 A45 2.09753 -0.00011 0.00001 0.00015 0.00016 2.09769 A46 2.08328 -0.00015 -0.00031 -0.00044 -0.00075 2.08253 A47 2.10089 0.00002 -0.00003 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0.04474 -0.05744 D37 3.03200 -0.00066 0.01681 0.01855 0.03534 3.06734 D38 1.48606 -0.00090 -0.04346 -0.03834 -0.08180 1.40426 D39 -0.85283 -0.00109 -0.04376 -0.03424 -0.07800 -0.93083 D40 -2.82330 -0.00013 -0.04000 -0.03599 -0.07599 -2.89929 D41 -1.64867 -0.00016 -0.03888 -0.03421 -0.07310 -1.72177 D42 2.29562 -0.00035 -0.03918 -0.03012 -0.06929 2.22633 D43 0.32515 0.00061 -0.03542 -0.03186 -0.06728 0.25787 D44 0.16117 -0.00020 0.05052 0.02982 0.08035 0.24152 D45 -3.06780 -0.00004 0.04812 0.02853 0.07665 -2.99114 D46 2.52073 -0.00003 0.04699 0.02041 0.06740 2.58813 D47 -0.70824 0.00012 0.04459 0.01912 0.06370 -0.64454 D48 -1.76437 -0.00062 0.04677 0.02692 0.07369 -1.69068 D49 1.28984 -0.00046 0.04436 0.02563 0.07000 1.35984 D50 -1.87657 0.00110 -0.01644 0.03708 0.02061 -1.85596 D51 1.35774 -0.00035 0.00117 0.01744 0.01866 1.37640 D52 2.06904 0.00133 -0.01573 0.03973 0.02396 2.09301 D53 -0.97983 -0.00011 0.00188 0.02009 0.02201 -0.95782 D54 0.05940 0.00086 -0.01787 0.03600 0.01808 0.07748 D55 -2.98947 -0.00058 -0.00026 0.01636 0.01613 -2.97334 D56 3.06265 0.00032 -0.00180 -0.00432 -0.00612 3.05653 D57 -0.07868 0.00023 -0.00122 -0.00590 -0.00712 -0.08580 D58 0.00767 0.00008 0.00036 -0.00297 -0.00260 0.00506 D59 -3.13366 -0.00001 0.00094 -0.00455 -0.00361 -3.13727 D60 -3.06796 -0.00019 0.00280 0.00334 0.00613 -3.06184 D61 0.06633 -0.00003 0.00646 0.00377 0.01022 0.07655 D62 -0.01086 -0.00008 0.00025 0.00232 0.00257 -0.00829 D63 3.12344 0.00008 0.00391 0.00276 0.00667 3.13010 D64 0.00047 -0.00006 -0.00071 0.00150 0.00079 0.00126 D65 3.14071 -0.00011 -0.00103 0.00061 -0.00042 3.14029 D66 -3.14138 0.00003 -0.00128 0.00306 0.00178 -3.13960 D67 -0.00114 -0.00002 -0.00160 0.00217 0.00057 -0.00058 D68 -0.00556 0.00004 0.00044 0.00066 0.00110 -0.00446 D69 3.14047 -0.00004 -0.00059 0.00063 0.00004 3.14052 D70 3.13740 0.00008 0.00076 0.00156 0.00232 3.13972 D71 0.00024 0.00000 -0.00026 0.00153 0.00126 0.00151 D72 0.00240 -0.00004 0.00017 -0.00130 -0.00114 0.00127 D73 -3.13546 -0.00004 -0.00154 -0.00317 -0.00471 -3.14018 D74 3.13956 0.00004 0.00119 -0.00127 -0.00008 3.13948 D75 0.00169 0.00004 -0.00052 -0.00314 -0.00366 -0.00196 D76 0.00592 0.00006 -0.00051 -0.00020 -0.00072 0.00520 D77 -3.12841 -0.00011 -0.00416 -0.00063 -0.00479 -3.13320 D78 -3.13939 0.00007 0.00118 0.00166 0.00284 -3.13654 D79 0.00947 -0.00010 -0.00246 0.00124 -0.00123 0.00824 D80 1.13227 0.00005 0.00042 -0.06833 -0.06795 1.06432 D81 -3.01418 -0.00102 0.00023 -0.08264 -0.08240 -3.09658 D82 -0.98631 -0.00031 -0.00423 -0.07556 -0.07981 -1.06612 D83 -2.10300 0.00059 -0.01781 -0.04913 -0.06695 -2.16995 D84 0.03373 -0.00048 -0.01800 -0.06344 -0.08140 -0.04768 D85 2.06160 0.00023 -0.02246 -0.05636 -0.07881 1.98279 D86 2.99890 -0.00106 0.01130 -0.01072 0.00061 2.99951 D87 -0.16129 -0.00069 0.01853 -0.00803 0.01052 -0.15077 D88 -0.04394 -0.00156 0.03066 -0.03161 -0.00098 -0.04492 D89 3.07905 -0.00119 0.03789 -0.02893 0.00893 3.08798 D90 -2.18486 0.00018 -0.05147 0.17913 0.12768 -2.05718 D91 0.99865 0.00017 -0.05211 0.18256 0.13047 1.12912 D92 1.98632 -0.00049 -0.05052 0.19385 0.14331 2.12963 D93 -1.11334 -0.00051 -0.05117 0.19728 0.14610 -0.96725 D94 -0.07309 0.00058 -0.04792 0.18477 0.13684 0.06374 D95 3.11043 0.00057 -0.04857 0.18819 0.13963 -3.03314 D96 -3.10260 0.00005 0.00141 -0.00360 -0.00218 -3.10478 D97 0.03547 0.00011 0.00324 -0.00133 0.00192 0.03739 D98 -0.00192 0.00005 0.00208 -0.00708 -0.00499 -0.00692 D99 3.13615 0.00010 0.00391 -0.00481 -0.00090 3.13525 D100 3.10484 -0.00004 -0.00203 0.00074 -0.00127 3.10357 D101 -0.03196 -0.00015 -0.00823 0.00216 -0.00605 -0.03801 D102 0.00468 -0.00005 -0.00270 0.00384 0.00113 0.00581 D103 -3.13212 -0.00016 -0.00890 0.00526 -0.00365 -3.13577 D104 -0.00411 0.00004 0.00016 0.00429 0.00445 0.00034 D105 -3.13351 -0.00016 0.00034 0.00398 0.00432 -3.12919 D106 3.14099 -0.00001 -0.00167 0.00203 0.00037 3.14136 D107 0.01159 -0.00021 -0.00149 0.00172 0.00024 0.01183 D108 0.00739 -0.00012 -0.00180 0.00185 0.00005 0.00744 D109 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0.01993 D127 -3.11009 -0.00001 -0.00171 0.00789 0.00617 -3.10392 D128 -3.05401 0.00025 -0.00127 0.00700 0.00576 -3.04825 D129 0.07742 0.00029 -0.00308 -0.00575 -0.00882 0.06860 D130 -0.00292 -0.00032 -0.00417 0.00282 -0.00135 -0.00427 D131 3.12850 -0.00029 -0.00598 -0.00993 -0.01593 3.11257 D132 -0.01556 -0.00033 0.00627 -0.00559 0.00068 -0.01488 D133 3.12873 -0.00018 0.00603 -0.00348 0.00255 3.13128 D134 3.11209 0.00010 0.00583 -0.00892 -0.00308 3.10901 D135 -0.02681 0.00025 0.00559 -0.00681 -0.00122 -0.02802 D136 -0.00104 0.00010 -0.00403 -0.00080 -0.00483 -0.00588 D137 -3.13849 0.00015 -0.00277 0.00160 -0.00118 -3.13966 D138 3.13784 -0.00005 -0.00379 -0.00293 -0.00671 3.13112 D139 0.00039 0.00000 -0.00253 -0.00053 -0.00306 -0.00266 D140 0.01573 0.00000 -0.00236 0.00823 0.00586 0.02159 D141 -3.12700 0.00002 -0.00118 0.00594 0.00476 -3.12225 D142 -3.13001 -0.00005 -0.00362 0.00583 0.00220 -3.12780 D143 0.01044 -0.00004 -0.00244 0.00354 0.00110 0.01154 D144 -0.01375 0.00012 0.00646 -0.00924 -0.00278 -0.01653 D145 3.13791 0.00009 0.00828 0.00336 0.01165 -3.13363 D146 3.12898 0.00011 0.00529 -0.00697 -0.00168 3.12730 D147 -0.00254 0.00007 0.00711 0.00563 0.01274 0.01020 Item Value Threshold Converged? Maximum Force 0.013555 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.521940 0.001800 NO RMS Displacement 0.118141 0.001200 NO Predicted change in Energy=-2.531398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571623 1.028987 2.289174 2 6 0 -2.388229 2.543422 2.117918 3 1 0 -2.751322 2.874734 1.145988 4 1 0 -2.945839 3.070840 2.894431 5 1 0 -1.333607 2.814880 2.202756 6 6 0 -2.042443 0.593907 3.662606 7 1 0 -2.120588 -0.488702 3.790691 8 1 0 -0.996608 0.882451 3.793081 9 1 0 -2.626512 1.068917 4.451789 10 6 0 -4.054994 0.645931 2.156712 11 1 0 -4.188942 -0.429505 2.294999 12 1 0 -4.639368 1.161797 2.921730 13 1 0 -4.443309 0.922568 1.176970 14 7 0 -1.757335 0.306744 1.282022 15 6 0 -1.827077 0.440445 -0.050084 16 6 0 -0.838353 -0.419411 -0.884337 17 6 0 -1.293063 -1.871191 -1.072190 18 6 0 -2.598737 -2.276185 -0.786177 19 6 0 -3.015423 -3.576381 -1.059886 20 6 0 -2.134752 -4.493580 -1.622182 21 6 0 -0.832488 -4.097534 -1.914173 22 6 0 -0.419250 -2.797632 -1.643653 23 1 0 0.595933 -2.502275 -1.884090 24 1 0 -0.136054 -4.801617 -2.353750 25 1 0 -2.458270 -5.505500 -1.834351 26 1 0 -4.032835 -3.869088 -0.828543 27 1 0 -3.305251 -1.584181 -0.346652 28 7 0 0.587146 -0.284655 -0.506570 29 6 0 1.436860 0.489151 -1.443218 30 6 0 0.996232 1.932623 -1.620357 31 6 0 0.588636 2.401349 -2.867330 32 6 0 0.224463 3.735551 -3.047424 33 6 0 0.265734 4.617204 -1.974978 34 6 0 0.680789 4.162920 -0.723803 35 6 0 1.041422 2.833506 -0.547905 36 1 0 1.360402 2.491041 0.427695 37 1 0 0.722143 4.852735 0.110878 38 1 0 -0.032676 5.651096 -2.100812 39 1 0 -0.099937 4.072123 -4.024810 40 1 0 0.552593 1.721586 -3.711046 41 1 0 2.450951 0.458606 -1.055901 42 1 0 1.430980 -0.013973 -2.411337 43 6 0 1.084134 -0.928916 0.573345 44 6 0 2.571413 -0.915129 0.816650 45 6 0 3.057496 -0.210174 1.916701 46 6 0 4.414633 -0.248048 2.224641 47 6 0 5.287205 -1.002997 1.447073 48 6 0 4.797495 -1.726238 0.363961 49 6 0 3.443798 -1.676073 0.041440 50 1 0 3.073410 -2.251002 -0.801592 51 1 0 5.467043 -2.330922 -0.235920 52 1 0 6.342826 -1.033309 1.688512 53 1 0 4.786380 0.310088 3.075378 54 1 0 2.377056 0.355388 2.543898 55 8 0 0.353325 -1.522461 1.373651 56 1 0 -0.914956 0.049031 -1.864128 57 8 0 -2.614714 1.169044 -0.651771 58 1 0 -1.094476 -0.388124 1.615786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1539349 0.1422723 0.1125397 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2945.3355661446 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.04D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.60D-07 NBFU= 973 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.995855 -0.007131 -0.019515 -0.088553 Ang= -10.44 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997002 -0.016488 -0.017686 -0.073498 Ang= -8.88 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47904048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2639 1223. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2924 2122. Error on total polarization charges = 0.02353 SCF Done: E(RB3LYP) = -1267.99875012 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576366 0.000050958 0.000677381 2 6 -0.000075647 0.000682142 0.000743556 3 1 -0.000274768 0.000108341 -0.000198910 4 1 -0.000410167 0.000039291 0.000386641 5 1 -0.000405842 0.000411001 -0.000113345 6 6 0.000329934 0.000062374 -0.000106766 7 1 0.000202543 0.000109724 -0.000026499 8 1 0.000330546 -0.000056456 -0.000032911 9 1 -0.000064143 0.000092484 0.000178362 10 6 -0.000386632 -0.000714968 -0.000491234 11 1 0.000010267 -0.000092013 0.000083039 12 1 0.000210157 0.000105810 0.000111569 13 1 -0.000074565 0.000022037 0.000107597 14 7 0.000270834 0.001198438 0.000379511 15 6 -0.002211475 -0.001545741 -0.001342090 16 6 0.001039901 0.001689001 -0.001517684 17 6 -0.000194311 0.000430905 0.000104825 18 6 -0.000427595 -0.001003220 0.001004969 19 6 -0.000125721 0.000035161 -0.000215120 20 6 0.000213774 -0.000116495 0.000030727 21 6 -0.000358299 -0.000037240 0.000073352 22 6 0.000765829 -0.000849272 0.000058054 23 1 0.000416315 0.000515344 -0.001014679 24 1 0.000062880 -0.000120226 0.000122105 25 1 -0.000108058 0.000113235 -0.000020984 26 1 -0.000066383 -0.000085368 -0.000055406 27 1 0.000043155 0.000008592 0.000633588 28 7 0.004518711 -0.002077139 0.001680627 29 6 0.000265472 0.005162670 0.001250537 30 6 -0.003154490 -0.000328782 0.001150046 31 6 0.000863972 -0.000141364 0.000102033 32 6 0.000266128 -0.000085744 -0.001610769 33 6 -0.000429944 0.000755978 0.000144276 34 6 0.000574808 0.000289954 0.000296667 35 6 0.001867371 -0.001376841 -0.001588476 36 1 -0.001303334 0.000061640 -0.000327987 37 1 -0.000391649 0.000016565 -0.000643126 38 1 0.000445521 -0.000790095 0.000299124 39 1 -0.000170696 0.000088886 0.000588669 40 1 0.000114753 -0.000292538 -0.000370881 41 1 0.001235992 -0.000324693 0.000677066 42 1 0.000499713 -0.000805663 -0.000021627 43 6 -0.002009738 -0.002930710 0.001146375 44 6 -0.000141279 0.003437839 -0.001100288 45 6 -0.003249800 -0.000960594 -0.000147970 46 6 0.000409292 0.001401390 0.000809748 47 6 -0.000122988 -0.000240663 -0.000311679 48 6 0.001391662 -0.000090120 -0.000166034 49 6 -0.000151555 -0.002575696 -0.002016089 50 1 -0.000794610 0.000398917 0.001349989 51 1 -0.000130787 -0.000002952 0.000212530 52 1 -0.000033150 0.000038985 -0.000188507 53 1 -0.000033131 -0.000136688 0.000017125 54 1 0.000952111 -0.000752740 0.000223752 55 8 -0.002474877 0.001037497 -0.001669172 56 1 0.000153974 -0.001375775 0.000716636 57 8 0.001813264 0.001905101 0.000548553 58 1 -0.000069609 -0.000360466 -0.000610797 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162670 RMS 0.001050947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006673280 RMS 0.000824646 Search for a local minimum. Step number 59 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 59 57 DE= 1.97D-05 DEPred=-2.53D-04 R=-7.76D-02 Trust test=-7.76D-02 RLast= 6.65D-01 DXMaxT set to 7.58D-02 ITU= -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.48457. Iteration 1 RMS(Cart)= 0.06947277 RMS(Int)= 0.00161661 Iteration 2 RMS(Cart)= 0.00286488 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90088 0.00084 0.00057 0.00000 0.00057 2.90145 R2 2.90037 -0.00078 -0.00056 0.00000 -0.00056 2.89981 R3 2.90592 -0.00054 -0.00064 0.00000 -0.00064 2.90528 R4 2.80231 0.00111 0.00065 0.00000 0.00065 2.80296 R5 2.05820 -0.00032 -0.00013 0.00000 -0.00013 2.05808 R6 2.06324 0.00033 0.00014 0.00000 0.00014 2.06338 R7 2.06414 -0.00018 -0.00012 0.00000 -0.00012 2.06403 R8 2.06539 -0.00001 -0.00006 0.00000 -0.00006 2.06532 R9 2.06495 -0.00013 -0.00015 0.00000 -0.00015 2.06480 R10 2.06109 0.00015 0.00007 0.00000 0.00007 2.06116 R11 2.06459 -0.00008 -0.00015 0.00000 -0.00015 2.06444 R12 2.06393 0.00003 0.00001 0.00000 0.00001 2.06393 R13 2.05903 -0.00005 -0.00016 0.00000 -0.00016 2.05887 R14 2.53339 0.00019 -0.00007 0.00000 -0.00007 2.53333 R15 1.92123 0.00059 0.00040 0.00000 0.00040 1.92163 R16 2.93541 0.00200 0.00040 0.00000 0.00040 2.93582 R17 2.32464 0.00256 0.00066 0.00000 0.00066 2.32529 R18 2.89672 -0.00063 0.00007 0.00000 0.00007 2.89679 R19 2.79840 0.00155 0.00045 0.00000 0.00045 2.79885 R20 2.05737 0.00071 0.00066 0.00000 0.00066 2.05803 R21 2.63927 -0.00166 -0.00108 0.00000 -0.00108 2.63819 R22 2.63778 0.00089 0.00042 0.00000 0.00042 2.63821 R23 2.63144 0.00023 0.00031 0.00000 0.00031 2.63175 R24 2.04511 0.00028 -0.00001 0.00000 -0.00001 2.04510 R25 2.62734 -0.00000 -0.00039 0.00000 -0.00039 2.62695 R26 2.04783 -0.00005 -0.00009 0.00000 -0.00009 2.04773 R27 2.63073 -0.00001 0.00014 0.00000 0.00014 2.63087 R28 2.04725 -0.00001 -0.00004 0.00000 -0.00004 2.04720 R29 2.62780 -0.00026 -0.00044 0.00000 -0.00044 2.62736 R30 2.04753 0.00006 0.00002 0.00000 0.00002 2.04754 R31 2.04897 -0.00102 -0.00081 0.00000 -0.00081 2.04817 R32 2.80171 -0.00117 -0.00420 0.00000 -0.00420 2.79750 R33 2.55518 0.00667 0.00142 0.00000 0.00142 2.55660 R34 2.87160 -0.00283 -0.00192 0.00000 -0.00192 2.86968 R35 2.05218 -0.00052 0.00146 0.00000 0.00146 2.05364 R36 2.06181 0.00078 0.00073 0.00000 0.00073 2.06255 R37 2.63261 0.00036 0.00036 0.00000 0.00036 2.63298 R38 2.64817 -0.00246 -0.00218 0.00000 -0.00218 2.64599 R39 2.63558 -0.00069 -0.00075 0.00000 -0.00075 2.63482 R40 2.04862 0.00041 0.00028 0.00000 0.00028 2.04889 R41 2.62472 0.00043 0.00047 0.00000 0.00047 2.62519 R42 2.04737 0.00001 0.00000 0.00000 0.00000 2.04737 R43 2.63485 0.00041 -0.00024 0.00000 -0.00024 2.63461 R44 2.04738 0.00002 -0.00006 0.00000 -0.00006 2.04732 R45 2.62416 0.00007 0.00040 0.00000 0.00040 2.62456 R46 2.04776 -0.00008 -0.00010 0.00000 -0.00010 2.04766 R47 2.04477 0.00134 0.00021 0.00000 0.00021 2.04498 R48 2.84803 0.00029 -0.00009 0.00000 -0.00009 2.84794 R49 2.33507 0.00270 -0.00002 0.00000 -0.00002 2.33505 R50 2.63436 0.00149 0.00012 0.00000 0.00012 2.63447 R51 2.63279 0.00190 0.00081 0.00000 0.00081 2.63360 R52 2.63078 -0.00084 -0.00034 0.00000 -0.00034 2.63044 R53 2.04949 -0.00088 -0.00040 0.00000 -0.00040 2.04909 R54 2.62933 0.00076 0.00017 0.00000 0.00017 2.62950 R55 2.04708 0.00002 -0.00003 0.00000 -0.00003 2.04704 R56 2.62939 0.00039 0.00017 0.00000 0.00017 2.62955 R57 2.04715 -0.00005 -0.00010 0.00000 -0.00010 2.04705 R58 2.63143 -0.00073 -0.00062 0.00000 -0.00062 2.63081 R59 2.04736 -0.00010 -0.00007 0.00000 -0.00007 2.04729 R60 2.05140 -0.00144 -0.00098 0.00000 -0.00098 2.05042 A1 1.91591 -0.00065 -0.00103 0.00000 -0.00103 1.91487 A2 1.92985 0.00004 0.00015 0.00000 0.00015 1.93000 A3 1.91678 0.00126 0.00335 0.00000 0.00335 1.92013 A4 1.91672 0.00037 -0.00048 0.00000 -0.00048 1.91624 A5 1.85497 -0.00028 -0.00084 0.00000 -0.00084 1.85413 A6 1.92823 -0.00076 -0.00120 0.00000 -0.00119 1.92703 A7 1.93888 -0.00008 -0.00018 0.00000 -0.00018 1.93870 A8 1.91368 0.00034 0.00034 0.00000 0.00034 1.91402 A9 1.93035 -0.00014 -0.00016 0.00000 -0.00016 1.93020 A10 1.89385 -0.00002 0.00029 0.00000 0.00029 1.89413 A11 1.89187 0.00027 0.00100 0.00000 0.00100 1.89287 A12 1.89422 -0.00038 -0.00131 0.00000 -0.00131 1.89291 A13 1.94015 -0.00021 -0.00018 0.00000 -0.00018 1.93996 A14 1.94119 -0.00036 -0.00080 0.00000 -0.00080 1.94039 A15 1.91707 0.00006 0.00031 0.00000 0.00031 1.91738 A16 1.89230 0.00025 0.00022 0.00000 0.00022 1.89252 A17 1.88421 0.00013 0.00030 0.00000 0.00030 1.88451 A18 1.88718 0.00016 0.00020 0.00000 0.00020 1.88738 A19 1.93111 -0.00009 0.00004 0.00000 0.00004 1.93115 A20 1.91573 0.00020 0.00003 0.00000 0.00003 1.91576 A21 1.93692 -0.00013 -0.00053 0.00000 -0.00053 1.93639 A22 1.88670 0.00006 0.00029 0.00000 0.00029 1.88699 A23 1.89656 0.00009 0.00034 0.00000 0.00034 1.89690 A24 1.89571 -0.00013 -0.00015 0.00000 -0.00015 1.89556 A25 2.21145 0.00043 -0.00001 0.00000 0.00003 2.21148 A26 2.05774 -0.00000 -0.00062 0.00000 -0.00059 2.05715 A27 2.01340 -0.00044 -0.00008 0.00000 -0.00005 2.01335 A28 2.03235 0.00253 0.00210 0.00000 0.00210 2.03445 A29 2.18755 -0.00168 -0.00139 0.00000 -0.00139 2.18616 A30 2.06317 -0.00086 -0.00069 0.00000 -0.00069 2.06248 A31 1.98369 -0.00155 -0.00202 0.00000 -0.00201 1.98168 A32 2.01013 0.00184 0.00405 0.00000 0.00404 2.01418 A33 1.77253 0.00003 0.00006 0.00000 0.00006 1.77259 A34 1.98559 0.00027 -0.00005 0.00000 -0.00005 1.98553 A35 1.85079 0.00051 0.00022 0.00000 0.00022 1.85101 A36 1.83191 -0.00124 -0.00273 0.00000 -0.00273 1.82918 A37 2.12569 -0.00245 -0.00244 0.00000 -0.00244 2.12326 A38 2.08641 0.00241 0.00198 0.00000 0.00198 2.08839 A39 2.06759 0.00004 0.00047 0.00000 0.00047 2.06807 A40 2.10627 0.00023 0.00005 0.00000 0.00005 2.10632 A41 2.10373 -0.00066 -0.00092 0.00000 -0.00092 2.10282 A42 2.07318 0.00042 0.00086 0.00000 0.00086 2.07405 A43 2.10125 -0.00003 -0.00031 0.00000 -0.00031 2.10094 A44 2.08425 0.00009 0.00038 0.00000 0.00038 2.08463 A45 2.09769 -0.00006 -0.00007 0.00000 -0.00007 2.09762 A46 2.08253 -0.00009 0.00016 0.00000 0.00016 2.08269 A47 2.10162 -0.00007 -0.00038 0.00000 -0.00038 2.10125 A48 2.09902 0.00016 0.00022 0.00000 0.00022 2.09925 A49 2.09801 -0.00006 0.00018 0.00000 0.00018 2.09819 A50 2.09613 0.00018 0.00001 0.00000 0.00001 2.09614 A51 2.08905 -0.00011 -0.00019 0.00000 -0.00019 2.08886 A52 2.11069 -0.00009 -0.00056 0.00000 -0.00056 2.11013 A53 2.08991 0.00071 0.00118 0.00000 0.00118 2.09108 A54 2.08258 -0.00062 -0.00061 0.00000 -0.00061 2.08197 A55 2.02421 -0.00362 -0.00305 0.00000 -0.00302 2.02119 A56 2.11087 0.00161 0.00312 0.00000 0.00314 2.11402 A57 2.14432 0.00203 -0.00126 0.00000 -0.00123 2.14309 A58 1.98585 0.00014 0.00301 0.00000 0.00302 1.98887 A59 1.87045 0.00092 0.00234 0.00000 0.00236 1.87281 A60 1.89316 0.00017 -0.00168 0.00000 -0.00168 1.89148 A61 1.91672 -0.00083 0.00256 0.00000 0.00257 1.91930 A62 1.91032 -0.00001 -0.00271 0.00000 -0.00271 1.90761 A63 1.88444 -0.00040 -0.00389 0.00000 -0.00390 1.88055 A64 2.10457 -0.00118 -0.00468 0.00000 -0.00468 2.09989 A65 2.10843 -0.00017 0.00377 0.00000 0.00377 2.11220 A66 2.06935 0.00135 0.00097 0.00000 0.00098 2.07032 A67 2.11046 -0.00064 -0.00070 0.00000 -0.00069 2.10976 A68 2.08908 0.00007 0.00045 0.00000 0.00045 2.08953 A69 2.08365 0.00057 0.00024 0.00000 0.00024 2.08390 A70 2.09414 -0.00015 0.00034 0.00000 0.00034 2.09448 A71 2.08502 0.00067 0.00040 0.00000 0.00040 2.08542 A72 2.10397 -0.00051 -0.00074 0.00000 -0.00074 2.10322 A73 2.08852 -0.00008 -0.00047 0.00000 -0.00046 2.08805 A74 2.10352 -0.00056 -0.00054 0.00000 -0.00054 2.10298 A75 2.09108 0.00064 0.00100 0.00000 0.00100 2.09208 A76 2.09774 -0.00000 0.00019 0.00000 0.00020 2.09793 A77 2.08880 0.00072 0.00124 0.00000 0.00124 2.09005 A78 2.09665 -0.00072 -0.00144 0.00000 -0.00144 2.09521 A79 2.10613 -0.00048 -0.00033 0.00000 -0.00033 2.10581 A80 2.08984 0.00034 0.00028 0.00000 0.00028 2.09013 A81 2.08721 0.00014 0.00004 0.00000 0.00004 2.08725 A82 2.07979 0.00319 -0.00170 0.00000 -0.00170 2.07809 A83 2.12794 0.00027 0.00175 0.00000 0.00175 2.12969 A84 2.07542 -0.00346 -0.00005 0.00000 -0.00005 2.07537 A85 2.06703 0.00147 0.00799 0.00000 0.00798 2.07501 A86 2.12129 -0.00056 -0.00772 0.00000 -0.00772 2.11357 A87 2.09086 -0.00092 -0.00018 0.00000 -0.00018 2.09068 A88 2.09521 0.00037 -0.00007 0.00000 -0.00007 2.09515 A89 2.09588 -0.00060 0.00090 0.00000 0.00090 2.09678 A90 2.09195 0.00023 -0.00081 0.00000 -0.00081 2.09115 A91 2.09728 -0.00008 0.00019 0.00000 0.00019 2.09748 A92 2.08776 0.00018 -0.00022 0.00000 -0.00022 2.08754 A93 2.09813 -0.00010 0.00003 0.00000 0.00003 2.09817 A94 2.09017 0.00039 0.00004 0.00000 0.00005 2.09021 A95 2.09640 -0.00014 0.00014 0.00000 0.00014 2.09654 A96 2.09659 -0.00025 -0.00018 0.00000 -0.00018 2.09641 A97 2.09869 -0.00023 -0.00010 0.00000 -0.00010 2.09859 A98 2.09857 -0.00008 -0.00012 0.00000 -0.00012 2.09845 A99 2.08592 0.00031 0.00022 0.00000 0.00022 2.08614 A100 2.09385 0.00047 0.00020 0.00000 0.00021 2.09405 A101 2.10334 -0.00057 -0.00161 0.00000 -0.00160 2.10174 A102 2.08573 0.00012 0.00150 0.00000 0.00151 2.08724 D1 3.13502 -0.00001 -0.00216 0.00000 -0.00216 3.13286 D2 -1.05498 0.00014 -0.00170 0.00000 -0.00170 -1.05667 D3 1.03331 -0.00020 -0.00320 0.00000 -0.00320 1.03011 D4 -1.03079 0.00005 -0.00334 0.00000 -0.00334 -1.03412 D5 1.06241 0.00020 -0.00288 0.00000 -0.00288 1.05953 D6 -3.13249 -0.00014 -0.00438 0.00000 -0.00438 -3.13687 D7 1.10160 -0.00003 -0.00249 0.00000 -0.00249 1.09911 D8 -3.08839 0.00012 -0.00202 0.00000 -0.00202 -3.09041 D9 -1.00011 -0.00022 -0.00352 0.00000 -0.00352 -1.00363 D10 -3.09679 -0.00042 -0.00697 0.00000 -0.00697 -3.10376 D11 -0.98636 -0.00049 -0.00736 0.00000 -0.00736 -0.99372 D12 1.10220 -0.00048 -0.00742 0.00000 -0.00742 1.09478 D13 1.06114 -0.00028 -0.00618 0.00000 -0.00618 1.05496 D14 -3.11161 -0.00035 -0.00658 0.00000 -0.00658 -3.11819 D15 -1.02305 -0.00035 -0.00663 0.00000 -0.00663 -1.02969 D16 -1.02485 0.00058 -0.00402 0.00000 -0.00402 -1.02887 D17 1.08558 0.00051 -0.00441 0.00000 -0.00441 1.08117 D18 -3.10905 0.00052 -0.00447 0.00000 -0.00447 -3.11351 D19 -3.12509 0.00051 0.00162 0.00000 0.00162 -3.12347 D20 -1.04434 0.00065 0.00202 0.00000 0.00203 -1.04231 D21 1.05127 0.00054 0.00152 0.00000 0.00152 1.05279 D22 -1.00819 -0.00004 0.00011 0.00000 0.00011 -1.00808 D23 1.07257 0.00011 0.00052 0.00000 0.00052 1.07309 D24 -3.11501 -0.00001 0.00001 0.00000 0.00001 -3.11500 D25 1.03243 -0.00060 -0.00191 0.00000 -0.00191 1.03053 D26 3.11319 -0.00046 -0.00150 0.00000 -0.00150 3.11169 D27 -1.07439 -0.00057 -0.00201 0.00000 -0.00201 -1.07640 D28 -1.00279 -0.00081 -0.01088 0.00000 -0.01088 -1.01367 D29 2.17794 -0.00025 0.00544 0.00000 0.00545 2.18338 D30 -3.07415 -0.00055 -0.01095 0.00000 -0.01095 -3.08510 D31 0.10657 0.00002 0.00538 0.00000 0.00538 0.11195 D32 1.13056 -0.00041 -0.00924 0.00000 -0.00924 1.12133 D33 -1.97190 0.00015 0.00709 0.00000 0.00709 -1.96481 D34 3.12242 0.00054 0.00861 0.00000 0.00861 3.13104 D35 -0.03599 -0.00012 0.00993 0.00000 0.00992 -0.02606 D36 -0.05744 0.00000 -0.00737 0.00000 -0.00737 -0.06481 D37 3.06734 -0.00066 -0.00606 0.00000 -0.00606 3.06128 D38 1.40426 -0.00016 0.01104 0.00000 0.01104 1.41530 D39 -0.93083 -0.00086 0.00900 0.00000 0.00900 -0.92183 D40 -2.89929 -0.00019 0.01049 0.00000 0.01049 -2.88880 D41 -1.72177 0.00047 0.00983 0.00000 0.00983 -1.71193 D42 2.22633 -0.00023 0.00779 0.00000 0.00779 2.23412 D43 0.25787 0.00044 0.00929 0.00000 0.00929 0.26716 D44 0.24152 -0.00099 -0.00568 0.00000 -0.00569 0.23584 D45 -2.99114 -0.00102 -0.00548 0.00000 -0.00548 -2.99662 D46 2.58813 0.00046 -0.00173 0.00000 -0.00173 2.58640 D47 -0.64454 0.00043 -0.00152 0.00000 -0.00152 -0.64606 D48 -1.69068 -0.00058 -0.00493 0.00000 -0.00493 -1.69561 D49 1.35984 -0.00061 -0.00472 0.00000 -0.00472 1.35512 D50 -1.85596 0.00024 -0.02081 0.00000 -0.02080 -1.87676 D51 1.37640 -0.00007 -0.00827 0.00000 -0.00828 1.36812 D52 2.09301 0.00037 -0.02196 0.00000 -0.02196 2.07105 D53 -0.95782 0.00006 -0.00943 0.00000 -0.00943 -0.96725 D54 0.07748 0.00038 -0.02052 0.00000 -0.02052 0.05697 D55 -2.97334 0.00007 -0.00799 0.00000 -0.00799 -2.98133 D56 3.05653 0.00031 0.00178 0.00000 0.00178 3.05831 D57 -0.08580 0.00021 0.00265 0.00000 0.00265 -0.08315 D58 0.00506 0.00022 0.00150 0.00000 0.00150 0.00656 D59 -3.13727 0.00012 0.00237 0.00000 0.00237 -3.13490 D60 -3.06184 -0.00005 -0.00113 0.00000 -0.00113 -3.06296 D61 0.07655 -0.00000 -0.00070 0.00000 -0.00070 0.07585 D62 -0.00829 -0.00022 -0.00108 0.00000 -0.00108 -0.00937 D63 3.13010 -0.00017 -0.00066 0.00000 -0.00066 3.12944 D64 0.00126 -0.00011 -0.00085 0.00000 -0.00085 0.00041 D65 3.14029 -0.00013 -0.00047 0.00000 -0.00048 3.13981 D66 -3.13960 -0.00001 -0.00170 0.00000 -0.00170 -3.14131 D67 -0.00058 -0.00003 -0.00133 0.00000 -0.00133 -0.00190 D68 -0.00446 -0.00002 -0.00025 0.00000 -0.00025 -0.00471 D69 3.14052 -0.00004 -0.00041 0.00000 -0.00041 3.14011 D70 3.13972 0.00000 -0.00062 0.00000 -0.00062 3.13909 D71 0.00151 -0.00002 -0.00079 0.00000 -0.00079 0.00072 D72 0.00127 0.00002 0.00066 0.00000 0.00066 0.00193 D73 -3.14018 0.00008 0.00127 0.00000 0.00127 -3.13890 D74 3.13948 0.00004 0.00082 0.00000 0.00082 3.14030 D75 -0.00196 0.00010 0.00143 0.00000 0.00143 -0.00053 D76 0.00520 0.00009 0.00001 0.00000 0.00001 0.00521 D77 -3.13320 0.00005 -0.00041 0.00000 -0.00041 -3.13362 D78 -3.13654 0.00003 -0.00060 0.00000 -0.00060 -3.13714 D79 0.00824 -0.00001 -0.00102 0.00000 -0.00102 0.00722 D80 1.06432 0.00011 0.03320 0.00000 0.03322 1.09754 D81 -3.09658 -0.00019 0.04008 0.00000 0.04009 -3.05650 D82 -1.06612 -0.00009 0.03589 0.00000 0.03590 -1.03022 D83 -2.16995 0.00040 0.02072 0.00000 0.02071 -2.14924 D84 -0.04768 0.00009 0.02760 0.00000 0.02758 -0.02010 D85 1.98279 0.00019 0.02341 0.00000 0.02339 2.00618 D86 2.99951 -0.00066 0.00714 0.00000 0.00715 3.00666 D87 -0.15077 -0.00036 0.00710 0.00000 0.00711 -0.14366 D88 -0.04492 -0.00069 0.02065 0.00000 0.02064 -0.02428 D89 3.08798 -0.00039 0.02061 0.00000 0.02060 3.10858 D90 -2.05718 0.00010 -0.09574 0.00000 -0.09575 -2.15293 D91 1.12912 -0.00008 -0.09752 0.00000 -0.09752 1.03160 D92 2.12963 -0.00058 -0.10269 0.00000 -0.10269 2.02694 D93 -0.96725 -0.00076 -0.10447 0.00000 -0.10446 -1.07171 D94 0.06374 0.00041 -0.09785 0.00000 -0.09785 -0.03410 D95 -3.03314 0.00023 -0.09962 0.00000 -0.09962 -3.13275 D96 -3.10478 -0.00006 0.00198 0.00000 0.00198 -3.10280 D97 0.03739 -0.00015 0.00120 0.00000 0.00120 0.03859 D98 -0.00692 0.00008 0.00379 0.00000 0.00379 -0.00313 D99 3.13525 -0.00002 0.00301 0.00000 0.00301 3.13826 D100 3.10357 0.00010 -0.00072 0.00000 -0.00072 3.10285 D101 -0.03801 0.00003 -0.00248 0.00000 -0.00249 -0.04049 D102 0.00581 -0.00001 -0.00233 0.00000 -0.00232 0.00348 D103 -3.13577 -0.00007 -0.00409 0.00000 -0.00409 -3.13986 D104 0.00034 -0.00000 -0.00205 0.00000 -0.00205 -0.00171 D105 -3.12919 -0.00026 -0.00187 0.00000 -0.00187 -3.13106 D106 3.14136 0.00010 -0.00127 0.00000 -0.00128 3.14008 D107 0.01183 -0.00016 -0.00109 0.00000 -0.00109 0.01074 D108 0.00744 -0.00015 -0.00121 0.00000 -0.00121 0.00623 D109 -3.12184 -0.00040 -0.00045 0.00000 -0.00045 -3.12229 D110 3.13683 0.00012 -0.00139 0.00000 -0.00139 3.13545 D111 0.00755 -0.00013 -0.00063 0.00000 -0.00063 0.00692 D112 -0.00854 0.00022 0.00266 0.00000 0.00266 -0.00588 D113 3.13142 0.00011 0.00419 0.00000 0.00419 3.13562 D114 3.12083 0.00046 0.00189 0.00000 0.00189 3.12272 D115 -0.02239 0.00035 0.00343 0.00000 0.00343 -0.01897 D116 0.00187 -0.00013 -0.00087 0.00000 -0.00087 0.00100 D117 -3.13973 -0.00007 0.00089 0.00000 0.00089 -3.13885 D118 -3.13809 -0.00003 -0.00241 0.00000 -0.00241 -3.14050 D119 0.00349 0.00004 -0.00065 0.00000 -0.00065 0.00284 D120 1.95165 0.00031 -0.09173 0.00000 -0.09173 1.85992 D121 -1.28627 0.00022 -0.09063 0.00000 -0.09063 -1.37690 D122 -1.18151 0.00001 -0.09170 0.00000 -0.09170 -1.27321 D123 1.86376 -0.00009 -0.09060 0.00000 -0.09060 1.77315 D124 3.06692 0.00004 -0.00194 0.00000 -0.00194 3.06498 D125 -0.05692 -0.00042 -0.00346 0.00000 -0.00347 -0.06039 D126 0.01993 0.00011 -0.00259 0.00000 -0.00259 0.01734 D127 -3.10392 -0.00035 -0.00411 0.00000 -0.00411 -3.10803 D128 -3.04825 -0.00015 -0.00363 0.00000 -0.00363 -3.05188 D129 0.06860 0.00031 0.00224 0.00000 0.00225 0.07084 D130 -0.00427 -0.00011 -0.00209 0.00000 -0.00209 -0.00636 D131 3.11257 0.00034 0.00378 0.00000 0.00379 3.11636 D132 -0.01488 -0.00018 0.00380 0.00000 0.00380 -0.01108 D133 3.13128 -0.00013 0.00273 0.00000 0.00273 3.13401 D134 3.10901 0.00027 0.00533 0.00000 0.00533 3.11434 D135 -0.02802 0.00032 0.00427 0.00000 0.00427 -0.02375 D136 -0.00588 0.00024 -0.00031 0.00000 -0.00031 -0.00619 D137 -3.13966 0.00010 -0.00125 0.00000 -0.00125 -3.14091 D138 3.13112 0.00019 0.00076 0.00000 0.00076 3.13188 D139 -0.00266 0.00005 -0.00018 0.00000 -0.00018 -0.00285 D140 0.02159 -0.00024 -0.00439 0.00000 -0.00439 0.01720 D141 -3.12225 -0.00022 -0.00308 0.00000 -0.00308 -3.12533 D142 -3.12780 -0.00010 -0.00345 0.00000 -0.00345 -3.13125 D143 0.01154 -0.00008 -0.00214 0.00000 -0.00214 0.00940 D144 -0.01653 0.00019 0.00560 0.00000 0.00560 -0.01093 D145 -3.13363 -0.00025 -0.00019 0.00000 -0.00019 -3.13381 D146 3.12730 0.00017 0.00430 0.00000 0.00430 3.13159 D147 0.01020 -0.00027 -0.00149 0.00000 -0.00149 0.00871 Item Value Threshold Converged? Maximum Force 0.006673 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.382069 0.001800 NO RMS Displacement 0.069875 0.001200 NO Predicted change in Energy=-9.175525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525310 1.260747 2.249883 2 6 0 -2.219296 2.756020 2.082807 3 1 0 -2.534204 3.113235 1.103348 4 1 0 -2.749619 3.327293 2.847421 5 1 0 -1.148774 2.943532 2.191435 6 6 0 -2.058511 0.788263 3.633206 7 1 0 -2.230636 -0.283213 3.762788 8 1 0 -0.994245 0.987458 3.779953 9 1 0 -2.612929 1.314725 4.411103 10 6 0 -4.031347 0.996185 2.090250 11 1 0 -4.252698 -0.064821 2.227109 12 1 0 -4.587078 1.558964 2.843454 13 1 0 -4.377792 1.300514 1.103139 14 7 0 -1.753533 0.470862 1.259673 15 6 0 -1.795791 0.597098 -0.074280 16 6 0 -0.872374 -0.348146 -0.891215 17 6 0 -1.452725 -1.753608 -1.085375 18 6 0 -2.792537 -2.036930 -0.813994 19 6 0 -3.323107 -3.294533 -1.090468 20 6 0 -2.523548 -4.289040 -1.641919 21 6 0 -1.187611 -4.013668 -1.920593 22 6 0 -0.660454 -2.756575 -1.646981 23 1 0 0.379618 -2.556270 -1.876859 24 1 0 -0.553771 -4.778820 -2.352786 25 1 0 -2.935627 -5.267839 -1.855827 26 1 0 -4.365358 -3.493056 -0.870197 27 1 0 -3.437366 -1.281319 -0.384523 28 7 0 0.554588 -0.341251 -0.494543 29 6 0 1.481751 0.327197 -1.435316 30 6 0 1.212534 1.810660 -1.616758 31 6 0 0.969971 2.331297 -2.886174 32 6 0 0.766988 3.698121 -3.072259 33 6 0 0.803118 4.560349 -1.983632 34 6 0 1.050376 4.051789 -0.709284 35 6 0 1.252547 2.689777 -0.527677 36 1 0 1.441165 2.305389 0.466170 37 1 0 1.084487 4.723386 0.140379 38 1 0 0.628778 5.621317 -2.116661 39 1 0 0.570403 4.077355 -4.067917 40 1 0 0.938270 1.667080 -3.742539 41 1 0 2.489608 0.176379 -1.057843 42 1 0 1.410402 -0.173303 -2.402620 43 6 0 0.980033 -1.016643 0.597776 44 6 0 2.459945 -1.125169 0.861068 45 6 0 3.017679 -0.370806 1.892277 46 6 0 4.363160 -0.520395 2.216130 47 6 0 5.152616 -1.431774 1.521621 48 6 0 4.590560 -2.199362 0.506155 49 6 0 3.248532 -2.043456 0.170337 50 1 0 2.819311 -2.652640 -0.618313 51 1 0 5.194486 -2.921998 -0.029369 52 1 0 6.199443 -1.547929 1.774796 53 1 0 4.790918 0.074460 3.014002 54 1 0 2.401828 0.322686 2.454037 55 8 0 0.191933 -1.540382 1.392409 56 1 0 -0.890651 0.123489 -1.872685 57 8 0 -2.513059 1.384113 -0.690920 58 1 0 -1.159552 -0.277559 1.607671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1542631 0.1416319 0.1122373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2943.8011888016 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.44D-07 NBFU= 973 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999034 -0.003923 -0.010031 -0.042611 Ang= -5.04 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998889 0.003284 0.009465 0.046041 Ang= 5.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48144108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3837. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1388 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3837. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2568 321. Error on total polarization charges = 0.02374 SCF Done: E(RB3LYP) = -1267.99884205 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328439 0.000224450 0.000498783 2 6 0.000037337 0.000326290 0.000512574 3 1 -0.000158337 0.000087442 -0.000124710 4 1 -0.000319363 0.000038324 0.000221542 5 1 -0.000317485 0.000276056 -0.000082130 6 6 0.000197162 0.000023567 -0.000132458 7 1 0.000155024 0.000106038 -0.000056263 8 1 0.000237300 -0.000060735 -0.000001417 9 1 -0.000041917 0.000055547 0.000164497 10 6 -0.000284486 -0.000512068 -0.000360768 11 1 -0.000000743 -0.000093294 0.000047283 12 1 0.000198723 0.000110274 0.000065912 13 1 0.000016208 0.000122318 0.000112531 14 7 0.000138761 0.000782529 0.000250712 15 6 -0.002046640 -0.001387065 -0.000596303 16 6 0.001209072 0.001646571 -0.001454012 17 6 -0.000233945 0.000400446 0.000252046 18 6 -0.000309700 -0.000785838 0.000592544 19 6 -0.000131925 0.000123128 -0.000064514 20 6 0.000203075 -0.000176444 -0.000044879 21 6 -0.000283998 -0.000045507 -0.000078144 22 6 0.000639020 -0.000554328 0.000110944 23 1 0.000280910 0.000245131 -0.000792094 24 1 0.000037455 -0.000109051 0.000101187 25 1 -0.000078832 0.000070502 -0.000023803 26 1 -0.000068407 -0.000055311 -0.000054999 27 1 0.000024104 0.000045882 0.000461541 28 7 0.003605356 -0.001924696 0.001316298 29 6 0.000432500 0.003926846 0.000908011 30 6 -0.002553275 0.000135287 0.000737736 31 6 0.000829949 -0.000253155 0.000224700 32 6 0.000339025 -0.000106106 -0.001294118 33 6 -0.000406341 0.000752963 0.000070411 34 6 0.000484883 0.000216209 0.000344687 35 6 0.001500957 -0.001307534 -0.001235802 36 1 -0.001048858 0.000166908 -0.000243282 37 1 -0.000298788 0.000021354 -0.000506617 38 1 0.000324465 -0.000704369 0.000284448 39 1 -0.000157385 0.000110095 0.000525603 40 1 -0.000023324 -0.000117813 -0.000414572 41 1 0.001131697 -0.000090913 0.000652806 42 1 0.000282936 -0.000886933 0.000070822 43 6 -0.001607456 -0.002126577 0.000967914 44 6 -0.000211559 0.002449690 -0.000908850 45 6 -0.002576976 -0.000563150 -0.000071495 46 6 0.000354973 0.000944324 0.000714172 47 6 -0.000141374 -0.000139805 -0.000209771 48 6 0.001063452 -0.000097930 -0.000298301 49 6 -0.000188804 -0.001941369 -0.001572017 50 1 -0.000446892 0.000295498 0.001053700 51 1 -0.000119059 -0.000027989 0.000180235 52 1 -0.000059107 0.000034175 -0.000127293 53 1 -0.000039273 -0.000142857 0.000023051 54 1 0.000653743 -0.000565032 0.000031081 55 8 -0.002011202 0.000926299 -0.001329465 56 1 0.000030481 -0.001147292 0.000599308 57 8 0.001434976 0.001434165 0.000373416 58 1 -0.000006531 -0.000175149 -0.000392417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926846 RMS 0.000834483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005563320 RMS 0.000673516 Search for a local minimum. Step number 60 out of a maximum of 319 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 58 57 59 60 ITU= 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00023 0.00113 0.00238 0.00302 0.00328 Eigenvalues --- 0.00360 0.00402 0.00749 0.00924 0.01080 Eigenvalues --- 0.01530 0.01544 0.01711 0.01766 0.01977 Eigenvalues --- 0.02041 0.02181 0.02234 0.02241 0.02275 Eigenvalues --- 0.02281 0.02284 0.02289 0.02294 0.02296 Eigenvalues --- 0.02301 0.02301 0.02302 0.02303 0.02306 Eigenvalues --- 0.02307 0.02309 0.02310 0.02315 0.02326 Eigenvalues --- 0.02355 0.02378 0.02404 0.02471 0.03133 Eigenvalues --- 0.03617 0.04120 0.04693 0.04900 0.05428 Eigenvalues --- 0.05505 0.05537 0.05608 0.05648 0.05679 Eigenvalues --- 0.05692 0.05856 0.06156 0.06498 0.06773 Eigenvalues --- 0.06800 0.08577 0.09054 0.12614 0.13391 Eigenvalues --- 0.15351 0.15373 0.15628 0.15704 0.15903 Eigenvalues --- 0.15975 0.15981 0.15992 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16010 0.16018 0.16024 0.16027 Eigenvalues --- 0.16047 0.16056 0.16145 0.16173 0.16356 Eigenvalues --- 0.16487 0.19086 0.20070 0.21574 0.21921 Eigenvalues --- 0.21997 0.22010 0.22040 0.22105 0.22389 Eigenvalues --- 0.22838 0.22942 0.23442 0.23567 0.24131 Eigenvalues --- 0.25017 0.25166 0.25554 0.25762 0.26832 Eigenvalues --- 0.28202 0.29263 0.29554 0.29881 0.30217 Eigenvalues --- 0.31118 0.32830 0.33584 0.33832 0.34145 Eigenvalues --- 0.34468 0.34982 0.35043 0.35059 0.35085 Eigenvalues --- 0.35160 0.35184 0.35210 0.35291 0.35411 Eigenvalues --- 0.35644 0.35932 0.35947 0.35958 0.35970 Eigenvalues --- 0.35980 0.35991 0.36005 0.36011 0.36012 Eigenvalues --- 0.36020 0.36041 0.36063 0.36171 0.36798 Eigenvalues --- 0.37434 0.38279 0.39878 0.42048 0.43242 Eigenvalues --- 0.43493 0.43703 0.43772 0.44117 0.44214 Eigenvalues --- 0.45346 0.45572 0.46420 0.47532 0.48082 Eigenvalues --- 0.48107 0.48231 0.48401 0.48470 0.48632 Eigenvalues --- 0.48739 0.49607 0.50542 0.59461 0.68216 Eigenvalues --- 0.83825 0.93087 1.17710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 RFO step: Lambda=-1.54663155D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.58652 0.41348 Iteration 1 RMS(Cart)= 0.20474972 RMS(Int)= 0.01426493 Iteration 2 RMS(Cart)= 0.04395594 RMS(Int)= 0.00097428 Iteration 3 RMS(Cart)= 0.00157979 RMS(Int)= 0.00053013 Iteration 4 RMS(Cart)= 0.00000275 RMS(Int)= 0.00053013 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90145 0.00054 -0.00024 -0.00928 -0.00952 2.89194 R2 2.89981 -0.00053 0.00023 0.00039 0.00062 2.90043 R3 2.90528 -0.00025 0.00027 0.00296 0.00322 2.90850 R4 2.80296 0.00084 -0.00027 0.00703 0.00676 2.80972 R5 2.05808 -0.00018 0.00005 -0.00449 -0.00444 2.05364 R6 2.06338 0.00023 -0.00006 -0.00001 -0.00006 2.06331 R7 2.06403 -0.00011 0.00005 0.00046 0.00051 2.06453 R8 2.06532 0.00002 0.00003 -0.00051 -0.00049 2.06484 R9 2.06480 -0.00007 0.00006 -0.00002 0.00004 2.06484 R10 2.06116 0.00010 -0.00003 -0.00095 -0.00098 2.06017 R11 2.06444 -0.00004 0.00006 0.00041 0.00047 2.06492 R12 2.06393 0.00003 -0.00000 -0.00117 -0.00117 2.06276 R13 2.05887 0.00005 0.00007 0.00285 0.00292 2.06179 R14 2.53333 0.00011 0.00003 0.00412 0.00415 2.53747 R15 1.92163 0.00032 -0.00016 -0.00677 -0.00693 1.91470 R16 2.93582 0.00151 -0.00017 0.01320 0.01303 2.94885 R17 2.32529 0.00196 -0.00027 -0.00651 -0.00678 2.31851 R18 2.89679 -0.00041 -0.00003 -0.03265 -0.03268 2.86411 R19 2.79885 0.00126 -0.00019 0.06624 0.06605 2.86490 R20 2.05803 0.00051 -0.00027 -0.00566 -0.00593 2.05210 R21 2.63819 -0.00113 0.00045 0.01273 0.01322 2.65142 R22 2.63821 0.00082 -0.00017 -0.00862 -0.00875 2.62946 R23 2.63175 0.00017 -0.00013 -0.01056 -0.01068 2.62107 R24 2.04510 0.00024 0.00001 -0.00039 -0.00038 2.04472 R25 2.62695 0.00012 0.00016 0.00853 0.00865 2.63560 R26 2.04773 -0.00003 0.00004 -0.00046 -0.00042 2.04731 R27 2.63087 -0.00003 -0.00006 -0.00842 -0.00853 2.62235 R28 2.04720 -0.00000 0.00002 -0.00085 -0.00083 2.04638 R29 2.62736 -0.00009 0.00018 0.00831 0.00849 2.63585 R30 2.04754 0.00006 -0.00001 -0.00119 -0.00120 2.04635 R31 2.04817 -0.00065 0.00033 0.00631 0.00664 2.05481 R32 2.79750 -0.00076 0.00174 -0.03190 -0.03016 2.76734 R33 2.55660 0.00556 -0.00059 0.01109 0.01051 2.56710 R34 2.86968 -0.00202 0.00079 0.02933 0.03012 2.89981 R35 2.05364 -0.00060 -0.00060 0.00047 -0.00014 2.05351 R36 2.06255 0.00058 -0.00030 -0.00336 -0.00366 2.05888 R37 2.63298 0.00036 -0.00015 0.04912 0.04907 2.68205 R38 2.64599 -0.00189 0.00090 -0.04288 -0.04191 2.60408 R39 2.63482 -0.00047 0.00031 -0.04030 -0.03995 2.59488 R40 2.04889 0.00026 -0.00011 -0.00115 -0.00126 2.04763 R41 2.62519 0.00041 -0.00020 0.04238 0.04212 2.66731 R42 2.04737 0.00002 -0.00000 -0.00019 -0.00019 2.04718 R43 2.63461 0.00028 0.00010 -0.04194 -0.04194 2.59267 R44 2.04732 0.00003 0.00003 -0.00069 -0.00066 2.04666 R45 2.62456 0.00014 -0.00017 0.04743 0.04721 2.67178 R46 2.04766 -0.00005 0.00004 -0.00010 -0.00006 2.04760 R47 2.04498 0.00108 -0.00009 0.00513 0.00505 2.05003 R48 2.84794 0.00042 0.00004 0.01023 0.01026 2.85820 R49 2.33505 0.00224 0.00001 -0.00333 -0.00332 2.33173 R50 2.63447 0.00125 -0.00005 -0.00291 -0.00293 2.63154 R51 2.63360 0.00152 -0.00033 0.00402 0.00374 2.63733 R52 2.63044 -0.00053 0.00014 0.00934 0.00946 2.63990 R53 2.04909 -0.00065 0.00016 -0.00448 -0.00431 2.04478 R54 2.62950 0.00056 -0.00007 -0.00881 -0.00893 2.62057 R55 2.04704 0.00003 0.00001 0.00004 0.00005 2.04709 R56 2.62955 0.00037 -0.00007 0.00444 0.00434 2.63390 R57 2.04705 -0.00002 0.00004 0.00043 0.00047 2.04752 R58 2.63081 -0.00049 0.00026 -0.00234 -0.00206 2.62875 R59 2.04729 -0.00007 0.00003 -0.00115 -0.00112 2.04617 R60 2.05042 -0.00102 0.00041 0.00068 0.00109 2.05151 A1 1.91487 -0.00042 0.00043 -0.00274 -0.00228 1.91260 A2 1.93000 0.00005 -0.00006 0.00986 0.00979 1.93979 A3 1.92013 0.00080 -0.00139 0.00981 0.00841 1.92854 A4 1.91624 0.00024 0.00020 -0.00385 -0.00368 1.91255 A5 1.85413 -0.00020 0.00035 -0.00864 -0.00831 1.84583 A6 1.92703 -0.00049 0.00049 -0.00523 -0.00483 1.92221 A7 1.93870 -0.00002 0.00007 0.01186 0.01192 1.95062 A8 1.91402 0.00015 -0.00014 -0.01329 -0.01343 1.90059 A9 1.93020 -0.00010 0.00006 0.00233 0.00233 1.93253 A10 1.89413 0.00001 -0.00012 0.00390 0.00382 1.89796 A11 1.89287 0.00020 -0.00041 0.00255 0.00207 1.89494 A12 1.89291 -0.00024 0.00054 -0.00758 -0.00709 1.88582 A13 1.93996 -0.00016 0.00008 -0.00307 -0.00299 1.93697 A14 1.94039 -0.00027 0.00033 0.00110 0.00143 1.94182 A15 1.91738 0.00003 -0.00013 -0.00098 -0.00111 1.91627 A16 1.89252 0.00021 -0.00009 0.00066 0.00057 1.89309 A17 1.88451 0.00010 -0.00012 0.00151 0.00139 1.88589 A18 1.88738 0.00012 -0.00008 0.00092 0.00083 1.88821 A19 1.93115 -0.00012 -0.00002 -0.00120 -0.00122 1.92993 A20 1.91576 0.00021 -0.00001 0.00961 0.00959 1.92535 A21 1.93639 0.00000 0.00022 0.00364 0.00386 1.94024 A22 1.88699 0.00004 -0.00012 -0.00045 -0.00058 1.88641 A23 1.89690 0.00006 -0.00014 0.00066 0.00052 1.89742 A24 1.89556 -0.00019 0.00006 -0.01268 -0.01262 1.88294 A25 2.21148 0.00011 -0.00001 -0.00226 -0.00237 2.20910 A26 2.05715 0.00007 0.00024 0.00376 0.00390 2.06106 A27 2.01335 -0.00020 0.00002 -0.00049 -0.00058 2.01277 A28 2.03445 0.00221 -0.00087 0.00853 0.00733 2.04178 A29 2.18616 -0.00135 0.00057 0.00823 0.00845 2.19461 A30 2.06248 -0.00087 0.00029 -0.01738 -0.01741 2.04506 A31 1.98168 -0.00085 0.00083 0.03689 0.03684 2.01852 A32 2.01418 0.00113 -0.00167 -0.01569 -0.01713 1.99705 A33 1.77259 -0.00000 -0.00002 0.00672 0.00570 1.77829 A34 1.98553 0.00016 0.00002 -0.04459 -0.04425 1.94128 A35 1.85101 0.00044 -0.00009 0.03456 0.03376 1.88476 A36 1.82918 -0.00098 0.00113 -0.00965 -0.00806 1.82112 A37 2.12326 -0.00164 0.00101 0.04570 0.04642 2.16967 A38 2.08839 0.00172 -0.00082 -0.03077 -0.03198 2.05641 A39 2.06807 -0.00009 -0.00020 -0.01156 -0.01189 2.05618 A40 2.10632 0.00022 -0.00002 0.00542 0.00541 2.11173 A41 2.10282 -0.00049 0.00038 -0.00056 -0.00032 2.10249 A42 2.07405 0.00027 -0.00036 -0.00486 -0.00537 2.06868 A43 2.10094 0.00002 0.00013 0.00217 0.00230 2.10323 A44 2.08463 0.00005 -0.00016 -0.00105 -0.00124 2.08339 A45 2.09762 -0.00007 0.00003 -0.00114 -0.00114 2.09648 A46 2.08269 -0.00010 -0.00007 -0.00396 -0.00406 2.07863 A47 2.10125 -0.00002 0.00016 0.00428 0.00445 2.10570 A48 2.09925 0.00012 -0.00009 -0.00031 -0.00038 2.09886 A49 2.09819 -0.00004 -0.00007 -0.00082 -0.00090 2.09729 A50 2.09614 0.00015 -0.00001 0.00649 0.00648 2.10262 A51 2.08886 -0.00011 0.00008 -0.00567 -0.00559 2.08327 A52 2.11013 -0.00001 0.00023 0.00864 0.00892 2.11904 A53 2.09108 0.00060 -0.00049 0.00647 0.00587 2.09695 A54 2.08197 -0.00059 0.00025 -0.01507 -0.01492 2.06706 A55 2.02119 -0.00330 0.00125 0.02798 0.02894 2.05013 A56 2.11402 0.00081 -0.00130 -0.05460 -0.05629 2.05773 A57 2.14309 0.00252 0.00051 0.03045 0.03071 2.17380 A58 1.98887 -0.00027 -0.00125 0.07742 0.07530 2.06417 A59 1.87281 0.00097 -0.00097 0.02622 0.02746 1.90027 A60 1.89148 0.00032 0.00070 0.02205 0.02087 1.91234 A61 1.91930 -0.00066 -0.00106 -0.10639 -0.10777 1.81152 A62 1.90761 0.00008 0.00112 0.00018 -0.00207 1.90554 A63 1.88055 -0.00044 0.00161 -0.02273 -0.02306 1.85749 A64 2.09989 -0.00100 0.00193 -0.07005 -0.06873 2.03116 A65 2.11220 -0.00001 -0.00156 0.06042 0.05761 2.16980 A66 2.07032 0.00102 -0.00040 0.00699 0.00620 2.07652 A67 2.10976 -0.00048 0.00029 -0.00378 -0.00321 2.10655 A68 2.08953 -0.00011 -0.00019 -0.01995 -0.02032 2.06921 A69 2.08390 0.00059 -0.00010 0.02373 0.02341 2.10730 A70 2.09448 -0.00014 -0.00014 -0.00137 -0.00151 2.09296 A71 2.08542 0.00061 -0.00017 0.02388 0.02347 2.10889 A72 2.10322 -0.00047 0.00031 -0.02215 -0.02207 2.08116 A73 2.08805 -0.00005 0.00019 0.00265 0.00267 2.09073 A74 2.10298 -0.00048 0.00023 -0.01981 -0.01973 2.08325 A75 2.09208 0.00053 -0.00041 0.01753 0.01696 2.10904 A76 2.09793 0.00001 -0.00008 0.00290 0.00280 2.10073 A77 2.09005 0.00057 -0.00051 0.01353 0.01299 2.10304 A78 2.09521 -0.00057 0.00059 -0.01643 -0.01585 2.07935 A79 2.10581 -0.00035 0.00013 -0.00731 -0.00699 2.09882 A80 2.09013 0.00035 -0.00012 0.01593 0.01571 2.10584 A81 2.08725 0.00001 -0.00002 -0.00863 -0.00874 2.07851 A82 2.07809 0.00309 0.00070 0.01638 0.01687 2.09496 A83 2.12969 -0.00011 -0.00072 -0.01541 -0.01635 2.11335 A84 2.07537 -0.00298 0.00002 -0.00068 -0.00088 2.07449 A85 2.07501 0.00117 -0.00330 -0.01189 -0.01529 2.05972 A86 2.11357 -0.00049 0.00319 0.00521 0.00831 2.12188 A87 2.09068 -0.00068 0.00007 0.00804 0.00819 2.09887 A88 2.09515 0.00025 0.00003 -0.00472 -0.00487 2.09028 A89 2.09678 -0.00041 -0.00037 -0.00971 -0.01030 2.08648 A90 2.09115 0.00017 0.00033 0.01497 0.01507 2.10622 A91 2.09748 -0.00006 -0.00008 -0.00439 -0.00452 2.09295 A92 2.08754 0.00018 0.00009 0.01083 0.01095 2.09848 A93 2.09817 -0.00012 -0.00001 -0.00645 -0.00644 2.09173 A94 2.09021 0.00034 -0.00002 0.00940 0.00930 2.09951 A95 2.09654 -0.00015 -0.00006 -0.00809 -0.00814 2.08839 A96 2.09641 -0.00019 0.00007 -0.00123 -0.00114 2.09527 A97 2.09859 -0.00018 0.00004 -0.00374 -0.00369 2.09491 A98 2.09845 -0.00010 0.00005 -0.00650 -0.00646 2.09199 A99 2.08614 0.00028 -0.00009 0.01025 0.01015 2.09628 A100 2.09405 0.00034 -0.00009 -0.00456 -0.00475 2.08931 A101 2.10174 -0.00048 0.00066 -0.00206 -0.00165 2.10009 A102 2.08724 0.00015 -0.00062 0.00727 0.00640 2.09364 D1 3.13286 -0.00001 0.00089 -0.00350 -0.00258 3.13027 D2 -1.05667 0.00009 0.00070 0.00023 0.00090 -1.05577 D3 1.03011 -0.00017 0.00132 -0.01614 -0.01482 1.01529 D4 -1.03412 0.00005 0.00138 -0.00373 -0.00235 -1.03647 D5 1.05953 0.00015 0.00119 0.00000 0.00114 1.06067 D6 -3.13687 -0.00012 0.00181 -0.01636 -0.01458 3.13173 D7 1.09911 0.00001 0.00103 0.00287 0.00395 1.10307 D8 -3.09041 0.00011 0.00084 0.00660 0.00744 -3.08298 D9 -1.00363 -0.00016 0.00146 -0.00977 -0.00828 -1.01191 D10 -3.10376 -0.00027 0.00288 -0.02431 -0.02143 -3.12519 D11 -0.99372 -0.00031 0.00304 -0.02482 -0.02178 -1.01550 D12 1.09478 -0.00032 0.00307 -0.02361 -0.02055 1.07423 D13 1.05496 -0.00022 0.00256 -0.03232 -0.02976 1.02520 D14 -3.11819 -0.00025 0.00272 -0.03282 -0.03010 3.13490 D15 -1.02969 -0.00026 0.00274 -0.03162 -0.02888 -1.05856 D16 -1.02887 0.00035 0.00166 -0.01904 -0.01737 -1.04624 D17 1.08117 0.00031 0.00182 -0.01955 -0.01772 1.06345 D18 -3.11351 0.00030 0.00185 -0.01834 -0.01649 -3.13001 D19 -3.12347 0.00032 -0.00067 0.01945 0.01876 -3.10471 D20 -1.04231 0.00042 -0.00084 0.02423 0.02338 -1.01893 D21 1.05279 0.00032 -0.00063 0.01700 0.01636 1.06915 D22 -1.00808 -0.00002 -0.00005 0.01989 0.01983 -0.98824 D23 1.07309 0.00008 -0.00021 0.02467 0.02445 1.09754 D24 -3.11500 -0.00002 -0.00000 0.01744 0.01743 -3.09757 D25 1.03053 -0.00041 0.00079 0.00396 0.00476 1.03529 D26 3.11169 -0.00031 0.00062 0.00874 0.00938 3.12106 D27 -1.07640 -0.00040 0.00083 0.00151 0.00235 -1.07405 D28 -1.01367 -0.00063 0.00450 -0.03944 -0.03493 -1.04860 D29 2.18338 -0.00020 -0.00225 -0.06272 -0.06498 2.11840 D30 -3.08510 -0.00044 0.00453 -0.03643 -0.03187 -3.11697 D31 0.11195 -0.00001 -0.00222 -0.05971 -0.06192 0.05002 D32 1.12133 -0.00035 0.00382 -0.02395 -0.02014 1.10119 D33 -1.96481 0.00008 -0.00293 -0.04722 -0.05019 -2.01500 D34 3.13104 0.00041 -0.00356 0.00903 0.00570 3.13673 D35 -0.02606 -0.00016 -0.00410 -0.03985 -0.04414 -0.07020 D36 -0.06481 -0.00000 0.00305 0.03192 0.03516 -0.02965 D37 3.06128 -0.00058 0.00251 -0.01696 -0.01468 3.04660 D38 1.41530 -0.00028 -0.00456 -0.07308 -0.07776 1.33754 D39 -0.92183 -0.00080 -0.00372 -0.02781 -0.03119 -0.95302 D40 -2.88880 -0.00012 -0.00434 -0.01382 -0.01792 -2.90672 D41 -1.71193 0.00026 -0.00407 -0.02802 -0.03251 -1.74444 D42 2.23412 -0.00026 -0.00322 0.01725 0.01406 2.24818 D43 0.26716 0.00042 -0.00384 0.03124 0.02732 0.29448 D44 0.23584 -0.00069 0.00235 -0.24990 -0.24712 -0.01128 D45 -2.99662 -0.00068 0.00227 -0.20665 -0.20366 3.08290 D46 2.58640 0.00030 0.00072 -0.28165 -0.28104 2.30536 D47 -0.64606 0.00031 0.00063 -0.23840 -0.23758 -0.88365 D48 -1.69561 -0.00053 0.00204 -0.29514 -0.29387 -1.98947 D49 1.35512 -0.00052 0.00195 -0.25189 -0.25041 1.10471 D50 -1.87676 0.00045 0.00860 0.07428 0.08279 -1.79398 D51 1.36812 0.00008 0.00342 0.03183 0.03618 1.40430 D52 2.07105 0.00039 0.00908 0.08248 0.09078 2.16183 D53 -0.96725 0.00001 0.00390 0.04003 0.04417 -0.92308 D54 0.05697 0.00038 0.00848 0.06921 0.07704 0.13400 D55 -2.98133 0.00000 0.00330 0.02676 0.03043 -2.95090 D56 3.05831 0.00026 -0.00074 0.05278 0.05287 3.11119 D57 -0.08315 0.00017 -0.00110 0.02713 0.02662 -0.05653 D58 0.00656 0.00016 -0.00062 0.01103 0.01044 0.01700 D59 -3.13490 0.00007 -0.00098 -0.01462 -0.01581 3.13247 D60 -3.06296 -0.00008 0.00047 -0.06235 -0.06090 -3.12386 D61 0.07585 -0.00002 0.00029 -0.04137 -0.04010 0.03575 D62 -0.00937 -0.00016 0.00045 -0.01744 -0.01717 -0.02654 D63 3.12944 -0.00009 0.00027 0.00354 0.00363 3.13307 D64 0.00041 -0.00008 0.00035 -0.00277 -0.00234 -0.00193 D65 3.13981 -0.00011 0.00020 -0.01416 -0.01400 3.12581 D66 -3.14131 0.00000 0.00070 0.02246 0.02341 -3.11790 D67 -0.00190 -0.00002 0.00055 0.01107 0.01175 0.00985 D68 -0.00471 -0.00000 0.00010 0.00053 0.00052 -0.00418 D69 3.14011 -0.00003 0.00017 -0.00293 -0.00278 3.13733 D70 3.13909 0.00002 0.00026 0.01201 0.01227 -3.13182 D71 0.00072 -0.00001 0.00032 0.00855 0.00897 0.00969 D72 0.00193 0.00000 -0.00027 -0.00684 -0.00708 -0.00515 D73 -3.13890 0.00005 -0.00053 -0.00346 -0.00374 3.14054 D74 3.14030 0.00003 -0.00034 -0.00337 -0.00378 3.13652 D75 -0.00053 0.00008 -0.00059 0.00000 -0.00045 -0.00098 D76 0.00521 0.00008 -0.00000 0.01558 0.01584 0.02105 D77 -3.13362 0.00001 0.00017 -0.00532 -0.00465 -3.13826 D78 -3.13714 0.00004 0.00025 0.01223 0.01255 -3.12459 D79 0.00722 -0.00003 0.00042 -0.00868 -0.00794 -0.00072 D80 1.09754 0.00001 -0.01374 0.03832 0.02423 1.12177 D81 -3.05650 -0.00030 -0.01658 -0.02805 -0.04489 -3.10139 D82 -1.03022 -0.00015 -0.01484 -0.02971 -0.04620 -1.07642 D83 -2.14924 0.00027 -0.00856 0.07600 0.06859 -2.08065 D84 -0.02010 -0.00004 -0.01140 0.00963 -0.00053 -0.02063 D85 2.00618 0.00011 -0.00967 0.00797 -0.00184 2.00435 D86 3.00666 -0.00060 -0.00296 -0.04946 -0.05273 2.95393 D87 -0.14366 -0.00025 -0.00294 -0.01027 -0.01371 -0.15737 D88 -0.02428 -0.00064 -0.00853 -0.09428 -0.10231 -0.12659 D89 3.10858 -0.00029 -0.00852 -0.05509 -0.06329 3.04529 D90 -2.15293 0.00016 0.03959 -0.11429 -0.07584 -2.22877 D91 1.03160 0.00005 0.04032 -0.04163 -0.00266 1.02894 D92 2.02694 -0.00043 0.04246 -0.12340 -0.07882 1.94813 D93 -1.07171 -0.00054 0.04319 -0.05074 -0.00564 -1.07735 D94 -0.03410 0.00045 0.04046 -0.03299 0.00680 -0.02730 D95 -3.13275 0.00034 0.04119 0.03967 0.07998 -3.05278 D96 -3.10280 -0.00002 -0.00082 0.07023 0.06689 -3.03591 D97 0.03859 -0.00004 -0.00050 0.08672 0.08390 0.12249 D98 -0.00313 0.00006 -0.00157 0.00066 -0.00078 -0.00391 D99 3.13826 0.00004 -0.00124 0.01715 0.01623 -3.12869 D100 3.10285 0.00003 0.00030 -0.07040 -0.07272 3.03013 D101 -0.04049 0.00001 0.00103 -0.07542 -0.07647 -0.11697 D102 0.00348 -0.00003 0.00096 0.00294 0.00398 0.00746 D103 -3.13986 -0.00005 0.00169 -0.00207 0.00022 -3.13964 D104 -0.00171 0.00001 0.00085 0.00561 0.00604 0.00433 D105 -3.13106 -0.00020 0.00077 -0.02723 -0.02675 3.12538 D106 3.14008 0.00003 0.00053 -0.01082 -0.01134 3.12874 D107 0.01074 -0.00018 0.00045 -0.04367 -0.04413 -0.03339 D108 0.00623 -0.00013 0.00050 -0.01533 -0.01468 -0.00846 D109 -3.12229 -0.00036 0.00019 -0.04812 -0.04734 3.11355 D110 3.13545 0.00009 0.00057 0.01818 0.01791 -3.12983 D111 0.00692 -0.00014 0.00026 -0.01461 -0.01475 -0.00782 D112 -0.00588 0.00016 -0.00110 0.01893 0.01795 0.01206 D113 3.13562 0.00007 -0.00173 0.00745 0.00530 3.14092 D114 3.12272 0.00038 -0.00078 0.05123 0.05082 -3.10965 D115 -0.01897 0.00029 -0.00142 0.03975 0.03817 0.01921 D116 0.00100 -0.00009 0.00036 -0.01277 -0.01274 -0.01174 D117 -3.13885 -0.00006 -0.00037 -0.00779 -0.00907 3.13527 D118 -3.14050 0.00001 0.00100 -0.00126 -0.00026 -3.14076 D119 0.00284 0.00003 0.00027 0.00372 0.00341 0.00625 D120 1.85992 0.00049 0.03793 0.09355 0.13164 1.99156 D121 -1.37690 0.00037 0.03747 0.11041 0.14791 -1.22899 D122 -1.27321 0.00013 0.03792 0.05567 0.09357 -1.17965 D123 1.77315 0.00001 0.03746 0.07253 0.10983 1.88298 D124 3.06498 0.00003 0.00080 0.02572 0.02634 3.09132 D125 -0.06039 -0.00031 0.00143 -0.01313 -0.01153 -0.07192 D126 0.01734 0.00013 0.00107 0.00923 0.01027 0.02761 D127 -3.10803 -0.00020 0.00170 -0.02962 -0.02760 -3.13563 D128 -3.05188 -0.00008 0.00150 -0.01326 -0.01177 -3.06365 D129 0.07084 0.00026 -0.00093 0.02662 0.02555 0.09639 D130 -0.00636 -0.00010 0.00087 0.00267 0.00360 -0.00277 D131 3.11636 0.00024 -0.00157 0.04255 0.04092 -3.12591 D132 -0.01108 -0.00018 -0.00157 -0.02446 -0.02598 -0.03706 D133 3.13401 -0.00011 -0.00113 -0.02106 -0.02217 3.11184 D134 3.11434 0.00015 -0.00220 0.01403 0.01208 3.12642 D135 -0.02375 0.00022 -0.00176 0.01743 0.01589 -0.00786 D136 -0.00619 0.00019 0.00013 0.02772 0.02795 0.02177 D137 -3.14091 0.00009 0.00052 0.01556 0.01609 -3.12483 D138 3.13188 0.00012 -0.00031 0.02434 0.02420 -3.12711 D139 -0.00285 0.00003 0.00008 0.01217 0.01233 0.00948 D140 0.01720 -0.00016 0.00182 -0.01578 -0.01403 0.00318 D141 -3.12533 -0.00016 0.00127 -0.01752 -0.01636 3.14150 D142 -3.13125 -0.00007 0.00143 -0.00364 -0.00214 -3.13339 D143 0.00940 -0.00007 0.00088 -0.00538 -0.00448 0.00492 D144 -0.01093 0.00012 -0.00231 0.00066 -0.00176 -0.01269 D145 -3.13381 -0.00021 0.00008 -0.03879 -0.03885 3.11052 D146 3.13159 0.00012 -0.00178 0.00240 0.00059 3.13218 D147 0.00871 -0.00021 0.00062 -0.03705 -0.03650 -0.02779 Item Value Threshold Converged? Maximum Force 0.005563 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 1.578329 0.001800 NO RMS Displacement 0.230414 0.001200 NO Predicted change in Energy=-1.277781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581411 1.550813 2.070784 2 6 0 -2.030989 2.978589 2.049502 3 1 0 -2.174609 3.451391 1.081601 4 1 0 -2.548794 3.568516 2.808461 5 1 0 -0.964223 2.985259 2.285153 6 6 0 -2.338532 0.926352 3.451653 7 1 0 -2.708670 -0.101105 3.486960 8 1 0 -1.274949 0.919866 3.701989 9 1 0 -2.864130 1.501211 4.214419 10 6 0 -4.087376 1.531645 1.753656 11 1 0 -4.478344 0.512722 1.807967 12 1 0 -4.634113 2.143176 2.473813 13 1 0 -4.285293 1.929893 0.757353 14 7 0 -1.844031 0.694109 1.104853 15 6 0 -1.753781 0.879284 -0.222025 16 6 0 -0.911287 -0.159240 -1.026211 17 6 0 -1.581021 -1.495941 -1.274813 18 6 0 -2.865486 -1.833365 -0.822160 19 6 0 -3.426782 -3.066237 -1.120104 20 6 0 -2.723046 -3.999163 -1.881413 21 6 0 -1.454540 -3.675530 -2.341660 22 6 0 -0.899196 -2.430043 -2.048566 23 1 0 0.095374 -2.204865 -2.426026 24 1 0 -0.888025 -4.383440 -2.933735 25 1 0 -3.157495 -4.963899 -2.112067 26 1 0 -4.414604 -3.304994 -0.744691 27 1 0 -3.430649 -1.142538 -0.210514 28 7 0 0.506808 -0.341159 -0.521940 29 6 0 1.581055 0.304051 -1.279707 30 6 0 1.603498 1.836915 -1.347185 31 6 0 1.685908 2.409893 -2.643048 32 6 0 1.836298 3.765515 -2.801823 33 6 0 1.915602 4.602589 -1.668116 34 6 0 1.831935 4.058084 -0.411593 35 6 0 1.681414 2.662031 -0.246256 36 1 0 1.623344 2.252941 0.756801 37 1 0 1.892067 4.689927 0.466602 38 1 0 2.060466 5.667358 -1.803280 39 1 0 1.914427 4.203537 -3.789557 40 1 0 1.611680 1.756273 -3.504077 41 1 0 2.534249 0.050829 -0.823469 42 1 0 1.606992 -0.099192 -2.291519 43 6 0 0.699660 -1.143185 0.557391 44 6 0 2.099946 -1.555029 0.953904 45 6 0 2.598863 -1.091314 2.168502 46 6 0 3.864160 -1.497756 2.599041 47 6 0 4.598740 -2.394460 1.837871 48 6 0 4.091431 -2.872932 0.631068 49 6 0 2.844772 -2.448612 0.182871 50 1 0 2.463377 -2.799554 -0.771034 51 1 0 4.670976 -3.572839 0.042265 52 1 0 5.573022 -2.718870 2.183573 53 1 0 4.271182 -1.120141 3.529217 54 1 0 2.009273 -0.403036 2.759682 55 8 0 -0.254989 -1.573427 1.210107 56 1 0 -0.794453 0.340469 -1.983222 57 8 0 -2.326821 1.753623 -0.864246 58 1 0 -1.372057 -0.128833 1.460676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1484054 0.1441546 0.1100950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2930.6359708529 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.08D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 9.41D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995908 -0.026749 0.046517 0.072713 Ang= -10.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 49134627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3129 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 7.05D-08 for 1968 1967. Iteration 2 A*A^-1 deviation from unit magnitude is 3.00D-15 for 584. Iteration 2 A*A^-1 deviation from orthogonality is 4.36D-15 for 3092 2574. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2021. Iteration 2 A^-1*A deviation from orthogonality is 1.22D-15 for 2606 1137. Error on total polarization charges = 0.02404 SCF Done: E(RB3LYP) = -1267.99323927 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455664 -0.001710932 -0.003988828 2 6 -0.002156776 0.000806594 0.001276974 3 1 0.001726843 0.000209820 -0.000043147 4 1 0.000466117 0.000385408 0.001236391 5 1 0.000158101 0.000011612 -0.000355285 6 6 0.000279795 0.000421242 -0.000251810 7 1 -0.000084118 0.000021491 -0.000050809 8 1 0.000242693 0.000029893 0.000174241 9 1 -0.000416139 0.000315736 0.000103792 10 6 0.001591904 -0.000098110 0.000708572 11 1 0.000104891 -0.000090680 0.000340539 12 1 -0.001247609 -0.000014919 0.000317571 13 1 -0.000977027 -0.000902216 -0.000338282 14 7 0.003698726 0.003278631 0.005811144 15 6 -0.001039246 -0.004936080 -0.011292761 16 6 -0.012131731 -0.005334783 0.012081546 17 6 0.002960830 0.004700617 -0.008910163 18 6 -0.000928554 -0.001519147 0.007831276 19 6 0.001290738 -0.002424244 -0.003731352 20 6 -0.000864388 0.002781186 0.000080111 21 6 0.000252595 -0.000554739 0.004136424 22 6 0.002057572 -0.006791454 -0.003391583 23 1 -0.000124318 0.002325015 -0.000945478 24 1 0.000409610 -0.000233367 -0.000424062 25 1 -0.000267718 0.000490520 -0.000408659 26 1 0.000366427 0.000114543 -0.000145203 27 1 0.000283344 0.000053887 0.001330590 28 7 0.002650983 0.012445702 -0.003698800 29 6 -0.005988991 -0.002000776 0.012547471 30 6 0.022584076 -0.007366054 -0.009232104 31 6 -0.012407879 0.002963354 -0.011476537 32 6 -0.004852353 0.006002173 0.015087249 33 6 0.016620352 -0.007211151 -0.001032004 34 6 -0.013178179 -0.001492564 -0.014224255 35 6 -0.003536467 0.008114130 0.011145264 36 1 0.000297132 -0.000636285 -0.000115423 37 1 -0.000024073 -0.000033747 0.000007991 38 1 -0.000271418 0.001237100 -0.000006581 39 1 0.000681136 0.000209097 -0.001039176 40 1 0.000783107 -0.000830398 0.001113336 41 1 -0.002768598 -0.001739863 -0.007169017 42 1 0.002271290 0.001491168 -0.000508754 43 6 0.001682346 -0.008466915 0.002134752 44 6 0.003780913 0.006034852 0.000509757 45 6 -0.002612073 -0.005535192 0.001897098 46 6 0.001020205 0.006570767 -0.000630435 47 6 0.000853902 -0.003966673 -0.000614185 48 6 -0.001121466 0.000750313 -0.000101892 49 6 0.001640037 -0.001156447 0.001507121 50 1 -0.001766616 0.000453851 -0.000121837 51 1 0.000589539 -0.000003378 -0.000296416 52 1 0.000465248 -0.000385907 -0.000138969 53 1 0.000006208 0.000953661 -0.000240728 54 1 -0.001161794 0.000334403 0.000365877 55 8 -0.005929552 0.000429850 -0.001268208 56 1 0.002023898 -0.001625710 0.000408290 57 8 0.002768508 0.005048706 0.005656059 58 1 -0.001207646 -0.001923593 -0.001616695 ------------------------------------------------------------------- Cartesian Forces: Max 0.022584076 RMS 0.004684812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020757922 RMS 0.002921779 Search for a local minimum. Step number 61 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 58 57 59 61 60 DE= 5.60D-03 DEPred=-1.28D-03 R=-4.38D+00 Trust test=-4.38D+00 RLast= 8.22D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00183 0.00252 0.00317 0.00344 Eigenvalues --- 0.00387 0.00414 0.00734 0.00993 0.01241 Eigenvalues --- 0.01529 0.01692 0.01722 0.01754 0.01982 Eigenvalues --- 0.02099 0.02201 0.02237 0.02264 0.02274 Eigenvalues --- 0.02283 0.02285 0.02289 0.02294 0.02297 Eigenvalues --- 0.02301 0.02302 0.02303 0.02304 0.02307 Eigenvalues --- 0.02309 0.02310 0.02315 0.02316 0.02329 Eigenvalues --- 0.02356 0.02377 0.02431 0.02512 0.03188 Eigenvalues --- 0.03721 0.04563 0.04688 0.04979 0.05453 Eigenvalues --- 0.05486 0.05520 0.05553 0.05623 0.05680 Eigenvalues --- 0.05722 0.05852 0.06348 0.06524 0.06848 Eigenvalues --- 0.06922 0.08524 0.10945 0.13452 0.14879 Eigenvalues --- 0.15357 0.15501 0.15715 0.15716 0.15906 Eigenvalues --- 0.15979 0.15981 0.15992 0.15995 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16010 0.16016 0.16025 0.16030 Eigenvalues --- 0.16047 0.16073 0.16150 0.16291 0.16361 Eigenvalues --- 0.16511 0.19818 0.21388 0.21904 0.21941 Eigenvalues --- 0.22004 0.22010 0.22058 0.22228 0.22480 Eigenvalues --- 0.22909 0.23089 0.23389 0.23593 0.24141 Eigenvalues --- 0.25087 0.25257 0.25669 0.26428 0.26967 Eigenvalues --- 0.28574 0.29256 0.29554 0.29864 0.30231 Eigenvalues --- 0.31439 0.32859 0.33458 0.33722 0.34154 Eigenvalues --- 0.34499 0.34995 0.35045 0.35059 0.35087 Eigenvalues --- 0.35163 0.35184 0.35210 0.35286 0.35408 Eigenvalues --- 0.35636 0.35931 0.35947 0.35960 0.35973 Eigenvalues --- 0.35980 0.35992 0.36005 0.36011 0.36012 Eigenvalues --- 0.36027 0.36047 0.36066 0.36201 0.36831 Eigenvalues --- 0.37351 0.38280 0.40253 0.42028 0.43238 Eigenvalues --- 0.43513 0.43742 0.43821 0.44162 0.44292 Eigenvalues --- 0.45300 0.45608 0.46499 0.47508 0.48084 Eigenvalues --- 0.48088 0.48175 0.48389 0.48470 0.48642 Eigenvalues --- 0.48756 0.49129 0.50423 0.59455 0.64793 Eigenvalues --- 0.81499 0.93106 1.05979 RFO step: Lambda=-5.38616703D-04 EMin= 1.03946197D-03 Quartic linear search produced a step of -0.89081. Iteration 1 RMS(Cart)= 0.19226696 RMS(Int)= 0.01101075 Iteration 2 RMS(Cart)= 0.03434939 RMS(Int)= 0.00031473 Iteration 3 RMS(Cart)= 0.00075166 RMS(Int)= 0.00010187 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00010187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89194 0.00226 0.00848 0.00089 0.00936 2.90130 R2 2.90043 -0.00004 -0.00056 -0.00077 -0.00132 2.89911 R3 2.90850 -0.00156 -0.00287 -0.00016 -0.00303 2.90547 R4 2.80972 -0.00084 -0.00602 0.00080 -0.00522 2.80450 R5 2.05364 0.00163 0.00395 0.00017 0.00412 2.05776 R6 2.06331 0.00045 0.00006 0.00028 0.00034 2.06365 R7 2.06453 -0.00025 -0.00045 -0.00027 -0.00072 2.06382 R8 2.06484 0.00005 0.00043 -0.00002 0.00042 2.06525 R9 2.06484 -0.00006 -0.00003 -0.00009 -0.00012 2.06472 R10 2.06017 0.00048 0.00088 0.00011 0.00098 2.06116 R11 2.06492 -0.00034 -0.00042 -0.00025 -0.00068 2.06424 R12 2.06276 0.00058 0.00104 0.00002 0.00106 2.06382 R13 2.06179 -0.00105 -0.00260 -0.00034 -0.00293 2.05885 R14 2.53747 -0.00273 -0.00369 -0.00012 -0.00381 2.53366 R15 1.91470 0.00274 0.00618 0.00213 0.00831 1.92300 R16 2.94885 -0.00107 -0.01161 0.00188 -0.00973 2.93912 R17 2.31851 0.00708 0.00604 0.00148 0.00752 2.32603 R18 2.86411 0.00535 0.02911 0.00105 0.03016 2.89427 R19 2.86490 -0.00733 -0.05884 0.00041 -0.05844 2.80647 R20 2.05210 0.00223 0.00529 0.00043 0.00571 2.05781 R21 2.65142 -0.00596 -0.01178 -0.00306 -0.01484 2.63658 R22 2.62946 0.00433 0.00780 0.00108 0.00889 2.63834 R23 2.62107 0.00298 0.00952 0.00071 0.01022 2.63129 R24 2.04472 0.00040 0.00034 0.00016 0.00050 2.04521 R25 2.63560 -0.00180 -0.00771 -0.00034 -0.00806 2.62754 R26 2.04731 0.00014 0.00038 -0.00010 0.00027 2.04758 R27 2.62235 0.00244 0.00760 0.00030 0.00789 2.63023 R28 2.04638 0.00029 0.00074 0.00002 0.00076 2.04714 R29 2.63585 -0.00231 -0.00756 -0.00071 -0.00826 2.62758 R30 2.04635 0.00047 0.00107 0.00017 0.00124 2.04759 R31 2.05481 -0.00242 -0.00592 -0.00194 -0.00786 2.04695 R32 2.76734 -0.00272 0.02686 -0.00458 0.02228 2.78962 R33 2.56710 0.00144 -0.00936 0.00648 -0.00288 2.56422 R34 2.89981 -0.00703 -0.02683 -0.00592 -0.03275 2.86706 R35 2.05351 0.00162 0.00012 -0.00117 -0.00104 2.05246 R36 2.05888 0.00132 0.00326 0.00064 0.00391 2.06279 R37 2.68205 -0.00977 -0.04372 -0.00062 -0.04434 2.63771 R38 2.60408 0.00677 0.03733 -0.00345 0.03390 2.63797 R39 2.59488 0.00948 0.03558 -0.00064 0.03493 2.62981 R40 2.04763 0.00027 0.00113 0.00059 0.00172 2.04935 R41 2.66731 -0.00910 -0.03752 -0.00042 -0.03796 2.62935 R42 2.04718 0.00019 0.00017 0.00003 0.00020 2.04738 R43 2.59267 0.01090 0.03736 0.00020 0.03756 2.63023 R44 2.04666 0.00028 0.00059 -0.00005 0.00054 2.04720 R45 2.67178 -0.01122 -0.04206 -0.00117 -0.04321 2.62857 R46 2.04760 0.00001 0.00005 -0.00022 -0.00017 2.04744 R47 2.05003 -0.00034 -0.00450 0.00142 -0.00308 2.04695 R48 2.85820 -0.00382 -0.00914 -0.00070 -0.00984 2.84836 R49 2.33173 0.00318 0.00296 0.00294 0.00590 2.33762 R50 2.63154 0.00201 0.00261 0.00333 0.00595 2.63749 R51 2.63733 0.00007 -0.00333 0.00232 -0.00103 2.63631 R52 2.63990 -0.00408 -0.00843 -0.00171 -0.01012 2.62978 R53 2.04478 0.00074 0.00384 -0.00224 0.00160 2.04638 R54 2.62057 0.00393 0.00796 0.00097 0.00894 2.62951 R55 2.04709 -0.00003 -0.00005 -0.00000 -0.00005 2.04704 R56 2.63390 -0.00070 -0.00387 0.00016 -0.00370 2.63019 R57 2.04752 0.00001 -0.00042 -0.00010 -0.00052 2.04700 R58 2.62875 -0.00042 0.00184 -0.00111 0.00072 2.62946 R59 2.04617 0.00026 0.00100 -0.00022 0.00078 2.04695 R60 2.05151 -0.00155 -0.00097 -0.00291 -0.00388 2.04764 A1 1.91260 0.00036 0.00203 -0.00306 -0.00107 1.91153 A2 1.93979 -0.00045 -0.00872 -0.00091 -0.00962 1.93017 A3 1.92854 -0.00029 -0.00749 0.00975 0.00226 1.93080 A4 1.91255 -0.00011 0.00328 -0.00063 0.00265 1.91521 A5 1.84583 0.00034 0.00740 -0.00266 0.00475 1.85057 A6 1.92221 0.00019 0.00430 -0.00263 0.00174 1.92394 A7 1.95062 -0.00117 -0.01062 0.00028 -0.01033 1.94029 A8 1.90059 0.00203 0.01197 -0.00004 0.01193 1.91252 A9 1.93253 -0.00045 -0.00207 0.00016 -0.00190 1.93063 A10 1.89796 -0.00057 -0.00341 0.00091 -0.00250 1.89546 A11 1.89494 0.00052 -0.00184 0.00157 -0.00025 1.89469 A12 1.88582 -0.00035 0.00632 -0.00300 0.00333 1.88915 A13 1.93697 0.00017 0.00267 -0.00074 0.00192 1.93889 A14 1.94182 -0.00050 -0.00127 -0.00166 -0.00293 1.93889 A15 1.91627 0.00035 0.00099 0.00060 0.00159 1.91786 A16 1.89309 0.00015 -0.00051 0.00041 -0.00010 1.89299 A17 1.88589 -0.00015 -0.00123 0.00091 -0.00033 1.88557 A18 1.88821 -0.00001 -0.00074 0.00059 -0.00015 1.88806 A19 1.92993 0.00016 0.00109 -0.00024 0.00085 1.93078 A20 1.92535 -0.00122 -0.00854 -0.00057 -0.00911 1.91624 A21 1.94024 -0.00062 -0.00344 -0.00130 -0.00474 1.93551 A22 1.88641 0.00042 0.00052 0.00137 0.00189 1.88830 A23 1.89742 0.00015 -0.00046 0.00111 0.00065 1.89807 A24 1.88294 0.00118 0.01124 -0.00028 0.01095 1.89390 A25 2.20910 -0.00066 0.00212 0.00074 0.00258 2.21168 A26 2.06106 0.00073 -0.00348 0.00095 -0.00280 2.05826 A27 2.01277 -0.00008 0.00051 -0.00224 -0.00200 2.01077 A28 2.04178 0.00273 -0.00653 0.00389 -0.00261 2.03916 A29 2.19461 -0.00463 -0.00753 -0.00229 -0.00980 2.18482 A30 2.04506 0.00201 0.01551 -0.00156 0.01398 2.05904 A31 2.01852 -0.00479 -0.03281 -0.00563 -0.03878 1.97974 A32 1.99705 0.00164 0.01526 0.01616 0.03139 2.02844 A33 1.77829 0.00066 -0.00508 0.00076 -0.00453 1.77376 A34 1.94128 0.00626 0.03942 -0.00165 0.03782 1.97910 A35 1.88476 -0.00140 -0.03007 -0.00555 -0.03559 1.84918 A36 1.82112 -0.00319 0.00718 -0.00567 0.00157 1.82269 A37 2.16967 -0.00713 -0.04135 0.00008 -0.04133 2.12834 A38 2.05641 0.00510 0.02849 -0.00123 0.02720 2.08360 A39 2.05618 0.00199 0.01059 0.00093 0.01151 2.06768 A40 2.11173 -0.00064 -0.00482 -0.00002 -0.00480 2.10693 A41 2.10249 -0.00091 0.00029 -0.00330 -0.00300 2.09949 A42 2.06868 0.00156 0.00478 0.00329 0.00809 2.07676 A43 2.10323 -0.00012 -0.00205 -0.00039 -0.00244 2.10079 A44 2.08339 0.00021 0.00110 0.00114 0.00224 2.08563 A45 2.09648 -0.00008 0.00101 -0.00073 0.00028 2.09676 A46 2.07863 0.00051 0.00362 0.00026 0.00387 2.08249 A47 2.10570 -0.00087 -0.00396 -0.00162 -0.00559 2.10011 A48 2.09886 0.00036 0.00034 0.00137 0.00171 2.10057 A49 2.09729 -0.00037 0.00080 -0.00014 0.00067 2.09796 A50 2.10262 -0.00015 -0.00577 0.00091 -0.00487 2.09775 A51 2.08327 0.00052 0.00498 -0.00077 0.00420 2.08747 A52 2.11904 -0.00137 -0.00794 -0.00074 -0.00865 2.11039 A53 2.09695 0.00007 -0.00522 0.00242 -0.00283 2.09412 A54 2.06706 0.00131 0.01329 -0.00165 0.01161 2.07867 A55 2.05013 -0.01185 -0.02578 -0.01025 -0.03580 2.01433 A56 2.05773 0.02076 0.05014 0.00305 0.05350 2.11123 A57 2.17380 -0.00890 -0.02735 0.00854 -0.01861 2.15518 A58 2.06417 -0.01306 -0.06708 -0.00515 -0.07221 1.99196 A59 1.90027 -0.00233 -0.02446 0.00330 -0.02121 1.87906 A60 1.91234 0.00403 -0.01859 0.00324 -0.01534 1.89701 A61 1.81152 0.01091 0.09600 0.00157 0.09771 1.90923 A62 1.90554 0.00245 0.00184 -0.00114 0.00094 1.90648 A63 1.85749 -0.00085 0.02054 -0.00165 0.01918 1.87666 A64 2.03116 0.01041 0.06122 -0.00159 0.05959 2.09076 A65 2.16980 -0.01038 -0.05132 -0.00063 -0.05197 2.11784 A66 2.07652 0.00007 -0.00552 0.00272 -0.00281 2.07371 A67 2.10655 0.00002 0.00286 -0.00163 0.00121 2.10776 A68 2.06921 0.00130 0.01810 0.00059 0.01869 2.08790 A69 2.10730 -0.00132 -0.02085 0.00107 -0.01978 2.08752 A70 2.09296 -0.00023 0.00135 -0.00010 0.00126 2.09423 A71 2.10889 -0.00088 -0.02090 0.00148 -0.01937 2.08952 A72 2.08116 0.00112 0.01966 -0.00144 0.01827 2.09943 A73 2.09073 -0.00065 -0.00238 0.00003 -0.00233 2.08839 A74 2.08325 0.00105 0.01758 -0.00143 0.01618 2.09943 A75 2.10904 -0.00038 -0.01511 0.00137 -0.01371 2.09534 A76 2.10073 -0.00029 -0.00249 0.00015 -0.00232 2.09840 A77 2.10304 0.00016 -0.01157 0.00239 -0.00918 2.09385 A78 2.07935 0.00013 0.01412 -0.00254 0.01157 2.09093 A79 2.09882 0.00108 0.00622 -0.00120 0.00505 2.10387 A80 2.10584 -0.00101 -0.01400 0.00033 -0.01368 2.09216 A81 2.07851 -0.00008 0.00778 0.00087 0.00864 2.08716 A82 2.09496 -0.00683 -0.01503 0.00979 -0.00525 2.08971 A83 2.11335 0.00899 0.01456 -0.00231 0.01224 2.12559 A84 2.07449 -0.00212 0.00078 -0.00741 -0.00663 2.06786 A85 2.05972 0.00309 0.01362 -0.00807 0.00557 2.06530 A86 2.12188 -0.00171 -0.00740 0.01255 0.00516 2.12703 A87 2.09887 -0.00139 -0.00729 -0.00447 -0.01177 2.08710 A88 2.09028 0.00093 0.00434 0.00319 0.00757 2.09785 A89 2.08648 0.00055 0.00917 -0.00432 0.00489 2.09137 A90 2.10622 -0.00147 -0.01343 0.00110 -0.01229 2.09393 A91 2.09295 0.00044 0.00403 -0.00108 0.00296 2.09592 A92 2.09848 -0.00115 -0.00975 0.00067 -0.00908 2.08940 A93 2.09173 0.00071 0.00574 0.00040 0.00613 2.09786 A94 2.09951 -0.00115 -0.00828 -0.00006 -0.00833 2.09118 A95 2.08839 0.00119 0.00725 0.00130 0.00855 2.09694 A96 2.09527 -0.00004 0.00102 -0.00123 -0.00022 2.09505 A97 2.09491 0.00022 0.00328 0.00042 0.00368 2.09859 A98 2.09199 0.00051 0.00576 -0.00040 0.00537 2.09736 A99 2.09628 -0.00073 -0.00904 -0.00001 -0.00905 2.08724 A100 2.08931 0.00096 0.00423 0.00191 0.00617 2.09548 A101 2.10009 -0.00059 0.00147 -0.00068 0.00086 2.10095 A102 2.09364 -0.00037 -0.00570 -0.00130 -0.00693 2.08671 D1 3.13027 0.00007 0.00230 0.00102 0.00331 3.13359 D2 -1.05577 -0.00003 -0.00080 0.00232 0.00152 -1.05426 D3 1.01529 0.00053 0.01320 -0.00129 0.01191 1.02720 D4 -1.03647 -0.00012 0.00209 -0.00240 -0.00029 -1.03676 D5 1.06067 -0.00022 -0.00101 -0.00111 -0.00208 1.05858 D6 3.13173 0.00034 0.01299 -0.00472 0.00831 3.14004 D7 1.10307 -0.00039 -0.00352 0.00042 -0.00314 1.09993 D8 -3.08298 -0.00049 -0.00662 0.00171 -0.00493 -3.08791 D9 -1.01191 0.00007 0.00738 -0.00190 0.00546 -1.00646 D10 -3.12519 -0.00008 0.01909 -0.00186 0.01723 -3.10796 D11 -1.01550 -0.00013 0.01940 -0.00298 0.01642 -0.99908 D12 1.07423 -0.00023 0.01831 -0.00291 0.01540 1.08963 D13 1.02520 0.00031 0.02651 0.00164 0.02816 1.05336 D14 3.13490 0.00027 0.02681 0.00052 0.02734 -3.12095 D15 -1.05856 0.00017 0.02572 0.00059 0.02632 -1.03224 D16 -1.04624 -0.00005 0.01548 0.00657 0.02203 -1.02421 D17 1.06345 -0.00009 0.01578 0.00545 0.02122 1.08467 D18 -3.13001 -0.00019 0.01469 0.00552 0.02020 -3.10981 D19 -3.10471 -0.00022 -0.01672 -0.00758 -0.02429 -3.12899 D20 -1.01893 -0.00038 -0.02083 -0.00639 -0.02721 -1.04614 D21 1.06915 -0.00010 -0.01457 -0.00795 -0.02251 1.04663 D22 -0.98824 -0.00013 -0.01767 -0.01243 -0.03010 -1.01834 D23 1.09754 -0.00029 -0.02178 -0.01124 -0.03302 1.06451 D24 -3.09757 -0.00001 -0.01553 -0.01280 -0.02832 -3.12590 D25 1.03529 0.00033 -0.00424 -0.01753 -0.02178 1.01350 D26 3.12106 0.00016 -0.00835 -0.01634 -0.02471 3.09636 D27 -1.07405 0.00045 -0.00210 -0.01790 -0.02001 -1.09406 D28 -1.04860 0.00044 0.03111 -0.01650 0.01462 -1.03398 D29 2.11840 0.00060 0.05789 0.01095 0.06884 2.18724 D30 -3.11697 -0.00004 0.02839 -0.01642 0.01194 -3.10504 D31 0.05002 0.00012 0.05516 0.01102 0.06616 0.11618 D32 1.10119 -0.00020 0.01794 -0.01280 0.00516 1.10634 D33 -2.01500 -0.00004 0.04471 0.01464 0.05938 -1.95562 D34 3.13673 -0.00078 -0.00508 0.00357 -0.00152 3.13521 D35 -0.07020 0.00132 0.03932 0.00417 0.04349 -0.02672 D36 -0.02965 -0.00092 -0.03132 -0.02317 -0.05448 -0.08413 D37 3.04660 0.00118 0.01308 -0.02257 -0.00947 3.03713 D38 1.33754 0.00402 0.06927 0.05703 0.12619 1.46373 D39 -0.95302 -0.00222 0.02778 0.04853 0.07640 -0.87662 D40 -2.90672 0.00046 0.01597 0.04812 0.06409 -2.84264 D41 -1.74444 0.00236 0.02896 0.05653 0.08540 -1.65904 D42 2.24818 -0.00388 -0.01253 0.04803 0.03560 2.28379 D43 0.29448 -0.00119 -0.02434 0.04762 0.02330 0.31777 D44 -0.01128 -0.00201 0.22014 -0.01500 0.20526 0.19398 D45 3.08290 -0.00279 0.18143 -0.02086 0.16072 -3.03957 D46 2.30536 0.00209 0.25035 0.00170 0.25198 2.55734 D47 -0.88365 0.00130 0.21164 -0.00416 0.20744 -0.67621 D48 -1.98947 0.00078 0.26178 -0.00911 0.25258 -1.73689 D49 1.10471 -0.00000 0.22307 -0.01497 0.20803 1.31274 D50 -1.79398 0.00061 -0.07375 0.00889 -0.06437 -1.85834 D51 1.40430 0.00073 -0.03223 -0.01617 -0.04852 1.35578 D52 2.16183 -0.00018 -0.08087 0.00318 -0.07763 2.08420 D53 -0.92308 -0.00005 -0.03935 -0.02188 -0.06178 -0.98486 D54 0.13400 0.00026 -0.06862 0.01365 -0.05460 0.07940 D55 -2.95090 0.00039 -0.02711 -0.01141 -0.03875 -2.98966 D56 3.11119 -0.00061 -0.04710 0.00118 -0.04592 3.06527 D57 -0.05653 -0.00019 -0.02372 0.00018 -0.02357 -0.08009 D58 0.01700 0.00010 -0.00930 0.00710 -0.00218 0.01482 D59 3.13247 0.00052 0.01409 0.00610 0.02018 -3.13054 D60 -3.12386 0.00097 0.05425 -0.00001 0.05425 -3.06961 D61 0.03575 0.00047 0.03572 -0.00221 0.03349 0.06925 D62 -0.02654 -0.00003 0.01529 -0.00551 0.00976 -0.01678 D63 3.13307 -0.00053 -0.00324 -0.00771 -0.01099 3.12208 D64 -0.00193 0.00001 0.00209 -0.00414 -0.00203 -0.00396 D65 3.12581 0.00021 0.01247 -0.00232 0.01017 3.13598 D66 -3.11790 -0.00037 -0.02086 -0.00306 -0.02394 3.14135 D67 0.00985 -0.00016 -0.01047 -0.00125 -0.01173 -0.00189 D68 -0.00418 -0.00019 -0.00047 -0.00063 -0.00110 -0.00528 D69 3.13733 0.00001 0.00247 0.00107 0.00353 3.14086 D70 -3.13182 -0.00040 -0.01093 -0.00247 -0.01339 3.13797 D71 0.00969 -0.00019 -0.00799 -0.00077 -0.00877 0.00092 D72 -0.00515 0.00024 0.00631 0.00222 0.00852 0.00337 D73 3.14054 0.00032 0.00334 0.00377 0.00708 -3.13557 D74 3.13652 0.00004 0.00337 0.00053 0.00389 3.14041 D75 -0.00098 0.00012 0.00040 0.00207 0.00246 0.00148 D76 0.02105 -0.00018 -0.01411 0.00091 -0.01322 0.00783 D77 -3.13826 0.00030 0.00414 0.00311 0.00722 -3.13105 D78 -3.12459 -0.00026 -0.01118 -0.00062 -0.01181 -3.13640 D79 -0.00072 0.00022 0.00707 0.00158 0.00862 0.00790 D80 1.12177 -0.00265 -0.02158 -0.04474 -0.06593 1.05583 D81 -3.10139 0.00112 0.03999 -0.04352 -0.00311 -3.10450 D82 -1.07642 0.00102 0.04115 -0.04185 -0.00021 -1.07663 D83 -2.08065 -0.00174 -0.06110 -0.01810 -0.07968 -2.16033 D84 -0.02063 0.00202 0.00047 -0.01689 -0.01686 -0.03748 D85 2.00435 0.00193 0.00164 -0.01522 -0.01395 1.99039 D86 2.95393 0.00057 0.04698 -0.02380 0.02337 2.97730 D87 -0.15737 -0.00079 0.01221 -0.02672 -0.01435 -0.17173 D88 -0.12659 0.00071 0.09114 -0.05012 0.04086 -0.08573 D89 3.04529 -0.00065 0.05638 -0.05304 0.00313 3.04842 D90 -2.22877 0.00042 0.06756 0.04563 0.11314 -2.11563 D91 1.02894 -0.00062 0.00237 0.04039 0.04280 1.07173 D92 1.94813 0.00290 0.07021 0.04328 0.11331 2.06143 D93 -1.07735 0.00186 0.00503 0.03804 0.04296 -1.03439 D94 -0.02730 -0.00243 -0.00606 0.04488 0.03893 0.01163 D95 -3.05278 -0.00347 -0.07125 0.03964 -0.03142 -3.08419 D96 -3.03591 0.00008 -0.05959 -0.00281 -0.06231 -3.09822 D97 0.12249 -0.00035 -0.07474 -0.00451 -0.07918 0.04331 D98 -0.00391 0.00028 0.00070 0.00192 0.00267 -0.00124 D99 -3.12869 -0.00015 -0.01446 0.00022 -0.01420 3.14029 D100 3.03013 0.00139 0.06478 0.00495 0.06988 3.10001 D101 -0.11697 0.00135 0.06812 0.00462 0.07287 -0.04409 D102 0.00746 -0.00029 -0.00354 -0.00014 -0.00371 0.00375 D103 -3.13964 -0.00032 -0.00020 -0.00047 -0.00072 -3.14035 D104 0.00433 -0.00018 -0.00538 -0.00080 -0.00619 -0.00186 D105 3.12538 0.00034 0.02383 -0.00452 0.01938 -3.13843 D106 3.12874 0.00029 0.01010 0.00094 0.01105 3.13980 D107 -0.03339 0.00081 0.03931 -0.00279 0.03662 0.00322 D108 -0.00846 0.00015 0.01308 -0.00216 0.01092 0.00246 D109 3.11355 0.00064 0.04217 -0.00350 0.03859 -3.13105 D110 -3.12983 -0.00034 -0.01595 0.00148 -0.01435 3.13900 D111 -0.00782 0.00014 0.01314 0.00013 0.01332 0.00550 D112 0.01206 -0.00016 -0.01599 0.00394 -0.01203 0.00003 D113 3.14092 0.00017 -0.00472 0.00356 -0.00110 3.13982 D114 -3.10965 -0.00067 -0.04527 0.00534 -0.03998 3.13356 D115 0.01921 -0.00034 -0.03400 0.00496 -0.02904 -0.00984 D116 -0.01174 0.00026 0.01135 -0.00279 0.00856 -0.00318 D117 3.13527 0.00030 0.00808 -0.00247 0.00565 3.14092 D118 -3.14076 -0.00007 0.00024 -0.00246 -0.00220 3.14022 D119 0.00625 -0.00003 -0.00303 -0.00213 -0.00512 0.00113 D120 1.99156 -0.00013 -0.11727 0.10085 -0.01639 1.97517 D121 -1.22899 -0.00035 -0.13176 0.10082 -0.03091 -1.25991 D122 -1.17965 0.00139 -0.08335 0.10379 0.02042 -1.15923 D123 1.88298 0.00117 -0.09784 0.10376 0.00589 1.88888 D124 3.09132 -0.00064 -0.02347 0.00577 -0.01758 3.07374 D125 -0.07192 -0.00004 0.01027 0.00388 0.01415 -0.05777 D126 0.02761 -0.00041 -0.00915 0.00499 -0.00417 0.02343 D127 -3.13563 0.00019 0.02459 0.00310 0.02756 -3.10807 D128 -3.06365 0.00024 0.01048 -0.00401 0.00652 -3.05713 D129 0.09639 -0.00036 -0.02276 0.00083 -0.02186 0.07454 D130 -0.00277 0.00022 -0.00320 -0.00418 -0.00740 -0.01016 D131 -3.12591 -0.00038 -0.03645 0.00067 -0.03577 3.12151 D132 -0.03706 0.00050 0.02314 -0.00416 0.01899 -0.01807 D133 3.11184 0.00042 0.01975 -0.00266 0.01710 3.12894 D134 3.12642 -0.00013 -0.01077 -0.00217 -0.01300 3.11342 D135 -0.00786 -0.00021 -0.01416 -0.00068 -0.01489 -0.02275 D136 0.02177 -0.00041 -0.02490 0.00249 -0.02244 -0.00067 D137 -3.12483 -0.00018 -0.01433 0.00284 -0.01147 -3.13630 D138 -3.12711 -0.00033 -0.02155 0.00100 -0.02060 3.13548 D139 0.00948 -0.00011 -0.01098 0.00135 -0.00964 -0.00015 D140 0.00318 0.00020 0.01249 -0.00174 0.01077 0.01395 D141 3.14150 0.00026 0.01458 0.00089 0.01552 -3.12617 D142 -3.13339 -0.00003 0.00191 -0.00210 -0.00020 -3.13360 D143 0.00492 0.00003 0.00399 0.00053 0.00454 0.00947 D144 -0.01269 -0.00009 0.00157 0.00257 0.00419 -0.00850 D145 3.11052 0.00051 0.03461 -0.00224 0.03242 -3.14025 D146 3.13218 -0.00015 -0.00053 -0.00006 -0.00055 3.13163 D147 -0.02779 0.00045 0.03252 -0.00488 0.02767 -0.00012 Item Value Threshold Converged? Maximum Force 0.020758 0.000450 NO RMS Force 0.002922 0.000300 NO Maximum Displacement 1.461349 0.001800 NO RMS Displacement 0.214977 0.001200 NO Predicted change in Energy=-3.926892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.701084 0.750138 2.282116 2 6 0 -2.755716 2.274573 2.108150 3 1 0 -3.158628 2.544951 1.133316 4 1 0 -3.393416 2.708500 2.881190 5 1 0 -1.758191 2.708617 2.204501 6 6 0 -2.118363 0.411978 3.660403 7 1 0 -2.036215 -0.669073 3.798170 8 1 0 -1.126884 0.853225 3.787095 9 1 0 -2.767889 0.803876 4.444112 10 6 0 -4.106003 0.139975 2.148561 11 1 0 -4.069629 -0.943221 2.284909 12 1 0 -4.764861 0.557885 2.912762 13 1 0 -4.531815 0.355583 1.169173 14 7 0 -1.781264 0.143144 1.288149 15 6 0 -1.879052 0.220936 -0.046770 16 6 0 -0.776754 -0.499158 -0.874661 17 6 0 -1.049194 -1.991812 -1.083234 18 6 0 -2.280752 -2.568175 -0.770661 19 6 0 -2.531397 -3.908174 -1.054229 20 6 0 -1.556117 -4.692926 -1.659459 21 6 0 -0.328406 -4.123667 -1.984949 22 6 0 -0.081385 -2.784733 -1.702800 23 1 0 0.876715 -2.357551 -1.972761 24 1 0 0.439720 -4.720704 -2.462002 25 1 0 -1.751555 -5.735549 -1.879174 26 1 0 -3.493029 -4.336868 -0.798238 27 1 0 -3.055860 -1.977866 -0.299414 28 7 0 0.628011 -0.203699 -0.493985 29 6 0 1.368018 0.666680 -1.428872 30 6 0 0.757516 2.043830 -1.609387 31 6 0 0.363561 2.466664 -2.879943 32 6 0 -0.151037 3.744531 -3.077161 33 6 0 -0.279729 4.616302 -2.000393 34 6 0 0.111161 4.203836 -0.729823 35 6 0 0.627964 2.927034 -0.536141 36 1 0 0.929490 2.617117 0.457011 37 1 0 0.014710 4.879111 0.111949 38 1 0 -0.688802 5.608700 -2.146721 39 1 0 -0.454335 4.054095 -4.070133 40 1 0 0.459584 1.791705 -3.723316 41 1 0 2.381717 0.768148 -1.052351 42 1 0 1.425876 0.169058 -2.398704 43 6 0 1.191717 -0.780559 0.597217 44 6 0 2.671911 -0.632706 0.840279 45 6 0 3.090780 0.108562 1.946191 46 6 0 4.444747 0.202805 2.253581 47 6 0 5.385455 -0.459983 1.471287 48 6 0 4.968363 -1.218044 0.381062 49 6 0 3.616660 -1.301512 0.061575 50 1 0 3.304086 -1.895836 -0.788828 51 1 0 5.694523 -1.747952 -0.223268 52 1 0 6.439220 -0.391273 1.712607 53 1 0 4.762020 0.789882 3.106873 54 1 0 2.358300 0.603647 2.571517 55 8 0 0.521481 -1.425130 1.413012 56 1 0 -0.896806 -0.033670 -1.851755 57 8 0 -2.778068 0.796439 -0.659659 58 1 0 -1.029758 -0.449515 1.633870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1531729 0.1412470 0.1123356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2941.2718773987 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.80D-07 NBFU= 973 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.994541 -0.003147 -0.006865 -0.104071 Ang= -11.98 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.982636 0.027896 -0.050248 -0.176419 Ang= 21.39 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47976003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2574 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2603 1825. Error on total polarization charges = 0.02377 SCF Done: E(RB3LYP) = -1267.99915934 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007575 0.000550161 -0.000977378 2 6 0.000277030 -0.000563317 0.000160876 3 1 0.000095984 0.000042283 -0.000027351 4 1 0.000027205 0.000098633 0.000066456 5 1 -0.000084319 0.000022094 -0.000050611 6 6 -0.000011162 0.000023811 -0.000261607 7 1 -0.000002588 0.000155484 -0.000042954 8 1 0.000084352 -0.000055574 -0.000059746 9 1 -0.000086082 0.000014269 0.000113922 10 6 -0.000120062 -0.000178574 0.000151799 11 1 -0.000011809 0.000016919 0.000028198 12 1 0.000037714 0.000156172 -0.000001566 13 1 -0.000010373 -0.000018715 -0.000159598 14 7 0.000639731 0.000372260 0.001391102 15 6 -0.001934526 -0.001352878 -0.000564651 16 6 0.000255074 0.000623668 -0.000971285 17 6 0.000041224 -0.000140395 0.000148869 18 6 -0.001021845 -0.000179244 0.000754079 19 6 0.000102004 -0.000094711 -0.000304444 20 6 0.000190331 0.000328838 -0.000063814 21 6 -0.000199740 -0.000201528 0.000182495 22 6 0.000468286 -0.000560520 -0.000729127 23 1 0.000009487 0.000037775 -0.000317428 24 1 0.000063838 -0.000023907 -0.000028492 25 1 -0.000093230 -0.000042111 -0.000051520 26 1 -0.000046187 0.000029634 0.000003411 27 1 0.000081594 0.000142022 0.000101779 28 7 0.001092092 0.001315392 -0.000907947 29 6 -0.000680161 0.001104511 0.001343043 30 6 0.001276677 -0.001199100 -0.000434084 31 6 -0.000597278 -0.000058744 -0.000559486 32 6 0.000005426 0.000476354 0.000767763 33 6 0.001246480 0.000160322 -0.000125281 34 6 -0.001143112 -0.000084628 -0.000751293 35 6 -0.000052040 0.000359043 0.000402102 36 1 -0.000552207 -0.000047018 -0.000182978 37 1 -0.000139825 0.000013211 -0.000091640 38 1 0.000138124 -0.000327141 0.000200208 39 1 -0.000011905 0.000128193 0.000201357 40 1 -0.000081710 -0.000130748 -0.000061115 41 1 -0.000075640 -0.000503186 -0.000216506 42 1 0.000401562 -0.000450124 -0.000100990 43 6 -0.000594105 -0.001570135 0.000901369 44 6 -0.000038473 0.001744626 0.000547762 45 6 -0.001377170 -0.000958830 -0.000498066 46 6 0.000447077 0.001065763 0.000187888 47 6 0.000188056 -0.000490392 -0.000258593 48 6 0.000042806 -0.000054157 -0.000325681 49 6 0.000782619 -0.000317920 0.000080879 50 1 0.000124716 0.000271599 0.000313887 51 1 -0.000014822 -0.000065761 0.000070877 52 1 -0.000060665 0.000010046 0.000011200 53 1 -0.000017485 -0.000012722 -0.000026372 54 1 0.000288691 0.000218999 0.000601961 55 8 -0.000631585 -0.000130768 -0.001003942 56 1 0.000100910 -0.000529298 0.000579624 57 8 0.001148363 0.000929104 0.000899253 58 1 0.000025076 -0.000069039 -0.000056613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934526 RMS 0.000538214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002152610 RMS 0.000461763 Search for a local minimum. Step number 62 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 58 59 60 62 DE= -3.17D-04 DEPred=-3.93D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 8.4090D-02 1.0010D+00 Trust test= 8.08D-01 RLast= 3.34D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 ITU= 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00184 0.00256 0.00336 0.00341 Eigenvalues --- 0.00375 0.00408 0.00831 0.00985 0.01187 Eigenvalues --- 0.01503 0.01639 0.01722 0.01818 0.01962 Eigenvalues --- 0.02103 0.02198 0.02240 0.02265 0.02279 Eigenvalues --- 0.02284 0.02288 0.02293 0.02295 0.02297 Eigenvalues --- 0.02301 0.02301 0.02303 0.02306 0.02308 Eigenvalues --- 0.02308 0.02309 0.02314 0.02321 0.02335 Eigenvalues --- 0.02342 0.02359 0.02433 0.02539 0.03290 Eigenvalues --- 0.03736 0.04569 0.04731 0.05251 0.05432 Eigenvalues --- 0.05531 0.05535 0.05595 0.05658 0.05688 Eigenvalues --- 0.05698 0.05817 0.06511 0.06574 0.06735 Eigenvalues --- 0.06849 0.08664 0.10414 0.13482 0.14709 Eigenvalues --- 0.15374 0.15388 0.15692 0.15884 0.15903 Eigenvalues --- 0.15980 0.15987 0.15992 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16006 0.16014 0.16015 0.16024 0.16033 Eigenvalues --- 0.16047 0.16067 0.16147 0.16246 0.16350 Eigenvalues --- 0.16646 0.19661 0.21424 0.21920 0.21988 Eigenvalues --- 0.22010 0.22023 0.22073 0.22289 0.22867 Eigenvalues --- 0.22911 0.23307 0.23548 0.24089 0.24362 Eigenvalues --- 0.25034 0.25267 0.25920 0.26563 0.28187 Eigenvalues --- 0.28420 0.29315 0.29551 0.29896 0.30166 Eigenvalues --- 0.31300 0.32868 0.33240 0.33709 0.34148 Eigenvalues --- 0.34510 0.35037 0.35059 0.35079 0.35134 Eigenvalues --- 0.35182 0.35190 0.35212 0.35296 0.35428 Eigenvalues --- 0.35790 0.35935 0.35947 0.35960 0.35974 Eigenvalues --- 0.35979 0.35992 0.36005 0.36011 0.36012 Eigenvalues --- 0.36027 0.36046 0.36149 0.36220 0.36982 Eigenvalues --- 0.37305 0.38518 0.39710 0.41942 0.43214 Eigenvalues --- 0.43610 0.43689 0.43741 0.44013 0.44193 Eigenvalues --- 0.45211 0.45828 0.46885 0.47459 0.48012 Eigenvalues --- 0.48085 0.48130 0.48349 0.48466 0.48576 Eigenvalues --- 0.48759 0.48902 0.50214 0.59177 0.65767 Eigenvalues --- 0.80791 0.93108 1.01166 RFO step: Lambda=-5.03195773D-04 EMin= 1.09304804D-03 Quartic linear search produced a step of -0.08666. Iteration 1 RMS(Cart)= 0.09421240 RMS(Int)= 0.00127658 Iteration 2 RMS(Cart)= 0.00277073 RMS(Int)= 0.00001603 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00001598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90130 0.00013 0.00001 -0.00021 -0.00020 2.90110 R2 2.89911 0.00007 0.00006 0.00036 0.00042 2.89953 R3 2.90547 -0.00008 -0.00002 0.00011 0.00009 2.90556 R4 2.80450 -0.00014 -0.00013 0.00191 0.00177 2.80627 R5 2.05776 0.00009 0.00003 -0.00028 -0.00025 2.05751 R6 2.06365 0.00009 -0.00002 0.00033 0.00031 2.06396 R7 2.06382 -0.00000 0.00002 -0.00003 -0.00001 2.06381 R8 2.06525 0.00002 0.00001 0.00003 0.00003 2.06528 R9 2.06472 -0.00003 0.00001 0.00020 0.00020 2.06492 R10 2.06116 0.00008 -0.00000 0.00015 0.00015 2.06130 R11 2.06424 -0.00003 0.00002 0.00013 0.00014 2.06439 R12 2.06382 0.00012 0.00001 0.00029 0.00030 2.06412 R13 2.05885 -0.00005 0.00000 0.00008 0.00008 2.05893 R14 2.53366 -0.00067 -0.00003 0.00032 0.00029 2.53395 R15 1.92300 0.00006 -0.00012 -0.00032 -0.00044 1.92256 R16 2.93912 0.00032 -0.00029 -0.00039 -0.00068 2.93844 R17 2.32603 0.00171 -0.00006 0.00181 0.00174 2.32777 R18 2.89427 0.00023 0.00022 -0.00323 -0.00301 2.89126 R19 2.80647 -0.00030 -0.00066 0.00583 0.00517 2.81163 R20 2.05781 0.00046 0.00002 0.00031 0.00033 2.05814 R21 2.63658 -0.00044 0.00014 -0.00081 -0.00067 2.63591 R22 2.63834 0.00100 -0.00001 0.00193 0.00192 2.64027 R23 2.63129 0.00029 0.00004 0.00046 0.00050 2.63179 R24 2.04521 0.00016 -0.00001 -0.00009 -0.00010 2.04512 R25 2.62754 -0.00009 -0.00005 0.00027 0.00021 2.62776 R26 2.04758 0.00002 0.00001 0.00011 0.00012 2.04770 R27 2.63023 0.00025 0.00006 0.00045 0.00050 2.63073 R28 2.04714 0.00003 0.00001 0.00011 0.00012 2.04725 R29 2.62758 -0.00003 -0.00002 0.00030 0.00028 2.62786 R30 2.04759 0.00004 -0.00000 0.00011 0.00011 2.04770 R31 2.04695 -0.00020 0.00011 0.00059 0.00070 2.04764 R32 2.78962 0.00052 0.00068 -0.00317 -0.00249 2.78713 R33 2.56422 0.00055 -0.00066 0.00368 0.00302 2.56724 R34 2.86706 -0.00085 0.00023 0.00199 0.00222 2.86928 R35 2.05246 0.00037 0.00010 0.00014 0.00024 2.05270 R36 2.06279 0.00057 -0.00002 0.00003 0.00001 2.06280 R37 2.63771 -0.00040 -0.00041 0.00299 0.00258 2.64029 R38 2.63797 0.00042 0.00069 -0.00334 -0.00265 2.63533 R39 2.62981 0.00091 0.00043 -0.00225 -0.00182 2.62799 R40 2.04935 0.00004 -0.00004 0.00007 0.00003 2.04938 R41 2.62935 -0.00034 -0.00036 0.00249 0.00213 2.63149 R42 2.04738 0.00004 -0.00000 0.00022 0.00022 2.04760 R43 2.63023 0.00119 0.00038 -0.00249 -0.00211 2.62812 R44 2.04720 0.00007 0.00001 0.00017 0.00018 2.04738 R45 2.62857 -0.00055 -0.00035 0.00260 0.00226 2.63083 R46 2.04744 0.00005 0.00002 0.00024 0.00026 2.04769 R47 2.04695 0.00058 -0.00017 0.00130 0.00113 2.04807 R48 2.84836 -0.00121 -0.00004 -0.00160 -0.00163 2.84672 R49 2.33762 0.00079 -0.00022 0.00126 0.00103 2.33866 R50 2.63749 0.00035 -0.00026 0.00125 0.00099 2.63848 R51 2.63631 0.00016 -0.00024 0.00160 0.00137 2.63767 R52 2.62978 -0.00070 0.00006 -0.00057 -0.00051 2.62927 R53 2.04638 0.00031 0.00024 -0.00068 -0.00045 2.04593 R54 2.62951 0.00074 -0.00000 0.00067 0.00067 2.63018 R55 2.04704 -0.00000 -0.00000 0.00008 0.00008 2.04712 R56 2.63019 0.00009 -0.00006 0.00065 0.00059 2.63078 R57 2.04700 0.00003 0.00000 0.00026 0.00027 2.04727 R58 2.62946 -0.00006 0.00012 -0.00041 -0.00030 2.62916 R59 2.04695 0.00003 0.00003 0.00002 0.00005 2.04701 R60 2.04764 -0.00009 0.00024 -0.00037 -0.00013 2.04751 A1 1.91153 0.00027 0.00029 0.00184 0.00212 1.91365 A2 1.93017 0.00020 -0.00001 0.00194 0.00192 1.93209 A3 1.93080 -0.00059 -0.00092 -0.00697 -0.00789 1.92291 A4 1.91521 -0.00033 0.00009 0.00011 0.00019 1.91540 A5 1.85057 0.00022 0.00031 0.00007 0.00038 1.85095 A6 1.92394 0.00022 0.00027 0.00296 0.00323 1.92718 A7 1.94029 -0.00006 -0.00014 0.00063 0.00050 1.94079 A8 1.91252 0.00009 0.00013 -0.00076 -0.00063 1.91189 A9 1.93063 -0.00007 -0.00004 -0.00021 -0.00025 1.93038 A10 1.89546 -0.00004 -0.00011 -0.00005 -0.00017 1.89529 A11 1.89469 0.00009 -0.00016 0.00080 0.00064 1.89533 A12 1.88915 -0.00001 0.00033 -0.00042 -0.00009 1.88905 A13 1.93889 0.00001 0.00009 -0.00049 -0.00039 1.93850 A14 1.93889 -0.00009 0.00013 0.00021 0.00034 1.93923 A15 1.91786 0.00006 -0.00004 0.00011 0.00006 1.91792 A16 1.89299 0.00005 -0.00004 0.00046 0.00042 1.89341 A17 1.88557 -0.00003 -0.00009 0.00002 -0.00007 1.88549 A18 1.88806 0.00001 -0.00006 -0.00031 -0.00037 1.88769 A19 1.93078 -0.00005 0.00003 -0.00029 -0.00025 1.93052 A20 1.91624 0.00014 -0.00004 0.00066 0.00062 1.91686 A21 1.93551 0.00010 0.00008 0.00229 0.00236 1.93787 A22 1.88830 -0.00005 -0.00011 -0.00097 -0.00108 1.88722 A23 1.89807 -0.00007 -0.00010 -0.00009 -0.00019 1.89788 A24 1.89390 -0.00007 0.00014 -0.00172 -0.00158 1.89232 A25 2.21168 -0.00059 -0.00002 -0.00020 -0.00021 2.21147 A26 2.05826 0.00035 -0.00010 0.00185 0.00176 2.06001 A27 2.01077 0.00023 0.00022 -0.00159 -0.00136 2.00941 A28 2.03916 0.00184 -0.00041 0.00077 0.00036 2.03952 A29 2.18482 -0.00104 0.00012 0.00007 0.00019 2.18500 A30 2.05904 -0.00080 0.00030 -0.00091 -0.00062 2.05842 A31 1.97974 -0.00070 0.00017 0.00773 0.00784 1.98758 A32 2.02844 0.00059 -0.00124 -0.00909 -0.01032 2.01811 A33 1.77376 -0.00036 -0.00010 0.00361 0.00342 1.77718 A34 1.97910 0.00028 0.00056 -0.00554 -0.00497 1.97413 A35 1.84918 0.00071 0.00016 0.01031 0.01043 1.85961 A36 1.82269 -0.00056 0.00056 -0.00476 -0.00417 1.81852 A37 2.12834 -0.00198 -0.00044 0.00556 0.00511 2.13345 A38 2.08360 0.00212 0.00041 -0.00338 -0.00299 2.08062 A39 2.06768 -0.00013 0.00003 -0.00141 -0.00138 2.06630 A40 2.10693 0.00015 -0.00005 0.00105 0.00100 2.10793 A41 2.09949 -0.00008 0.00029 0.00059 0.00087 2.10036 A42 2.07676 -0.00007 -0.00024 -0.00165 -0.00189 2.07488 A43 2.10079 0.00004 0.00001 0.00014 0.00016 2.10095 A44 2.08563 -0.00005 -0.00009 -0.00029 -0.00038 2.08525 A45 2.09676 0.00001 0.00007 0.00014 0.00022 2.09698 A46 2.08249 -0.00001 0.00002 -0.00040 -0.00039 2.08211 A47 2.10011 0.00004 0.00010 0.00103 0.00113 2.10124 A48 2.10057 -0.00004 -0.00011 -0.00063 -0.00074 2.09983 A49 2.09796 0.00003 0.00002 -0.00013 -0.00011 2.09785 A50 2.09775 -0.00005 -0.00014 0.00030 0.00016 2.09791 A51 2.08747 0.00001 0.00012 -0.00017 -0.00005 2.08742 A52 2.11039 -0.00010 -0.00002 0.00072 0.00070 2.11109 A53 2.09412 0.00029 -0.00026 0.00087 0.00060 2.09472 A54 2.07867 -0.00020 0.00029 -0.00158 -0.00130 2.07737 A55 2.01433 0.00001 0.00059 0.00292 0.00342 2.01775 A56 2.11123 0.00214 0.00024 -0.00435 -0.00420 2.10703 A57 2.15518 -0.00215 -0.00105 0.00338 0.00224 2.15742 A58 1.99196 -0.00062 -0.00027 0.00757 0.00727 1.99923 A59 1.87906 0.00004 -0.00054 0.00147 0.00095 1.88001 A60 1.89701 0.00037 -0.00048 0.00379 0.00325 1.90025 A61 1.90923 0.00008 0.00087 -0.01413 -0.01325 1.89598 A62 1.90648 0.00041 0.00010 0.00558 0.00562 1.91210 A63 1.87666 -0.00026 0.00034 -0.00503 -0.00468 1.87198 A64 2.09076 0.00138 0.00079 -0.00418 -0.00339 2.08736 A65 2.11784 -0.00165 -0.00049 0.00347 0.00298 2.12081 A66 2.07371 0.00027 -0.00029 0.00055 0.00025 2.07396 A67 2.10776 -0.00017 0.00017 -0.00034 -0.00017 2.10760 A68 2.08790 -0.00004 0.00014 -0.00324 -0.00310 2.08480 A69 2.08752 0.00021 -0.00031 0.00358 0.00327 2.09079 A70 2.09423 -0.00004 0.00002 -0.00017 -0.00015 2.09407 A71 2.08952 0.00026 -0.00036 0.00408 0.00372 2.09323 A72 2.09943 -0.00022 0.00033 -0.00388 -0.00355 2.09588 A73 2.08839 0.00002 -0.00003 0.00011 0.00007 2.08846 A74 2.09943 -0.00022 0.00031 -0.00300 -0.00270 2.09672 A75 2.09534 0.00020 -0.00028 0.00295 0.00266 2.09800 A76 2.09840 -0.00013 -0.00004 0.00018 0.00014 2.09855 A77 2.09385 0.00023 -0.00033 0.00210 0.00177 2.09562 A78 2.09093 -0.00010 0.00037 -0.00229 -0.00192 2.08901 A79 2.10387 0.00004 0.00017 -0.00031 -0.00014 2.10373 A80 2.09216 -0.00006 -0.00018 0.00174 0.00156 2.09372 A81 2.08716 0.00002 0.00001 -0.00143 -0.00142 2.08573 A82 2.08971 -0.00139 -0.00101 0.00447 0.00344 2.09315 A83 2.12559 0.00152 0.00036 -0.00184 -0.00151 2.12409 A84 2.06786 -0.00012 0.00065 -0.00255 -0.00192 2.06594 A85 2.06530 0.00156 0.00084 0.00306 0.00390 2.06920 A86 2.12703 -0.00181 -0.00117 -0.00304 -0.00421 2.12283 A87 2.08710 0.00026 0.00031 -0.00029 0.00002 2.08711 A88 2.09785 -0.00025 -0.00023 -0.00019 -0.00043 2.09742 A89 2.09137 0.00003 0.00047 -0.00248 -0.00203 2.08934 A90 2.09393 0.00022 -0.00024 0.00276 0.00250 2.09643 A91 2.09592 0.00011 0.00014 -0.00024 -0.00011 2.09581 A92 2.08940 -0.00004 -0.00016 0.00155 0.00139 2.09079 A93 2.09786 -0.00007 0.00003 -0.00131 -0.00129 2.09657 A94 2.09118 0.00011 -0.00008 0.00123 0.00115 2.09232 A95 2.09694 -0.00011 -0.00003 -0.00140 -0.00143 2.09551 A96 2.09505 -0.00001 0.00012 0.00017 0.00029 2.09534 A97 2.09859 -0.00026 0.00000 -0.00128 -0.00129 2.09731 A98 2.09736 0.00006 0.00010 -0.00071 -0.00062 2.09674 A99 2.08724 0.00019 -0.00010 0.00200 0.00190 2.08914 A100 2.09548 0.00002 -0.00012 0.00073 0.00060 2.09608 A101 2.10095 -0.00034 0.00007 -0.00128 -0.00121 2.09974 A102 2.08671 0.00032 0.00005 0.00053 0.00058 2.08729 D1 3.13359 0.00006 -0.00006 -0.00360 -0.00367 3.12992 D2 -1.05426 0.00004 -0.00021 -0.00376 -0.00397 -1.05823 D3 1.02720 0.00004 0.00025 -0.00489 -0.00464 1.02256 D4 -1.03676 -0.00005 0.00023 -0.00103 -0.00080 -1.03756 D5 1.05858 -0.00007 0.00008 -0.00119 -0.00111 1.05748 D6 3.14004 -0.00007 0.00054 -0.00232 -0.00177 3.13827 D7 1.09993 -0.00003 -0.00007 -0.00071 -0.00078 1.09915 D8 -3.08791 -0.00005 -0.00022 -0.00087 -0.00109 -3.08900 D9 -1.00646 -0.00005 0.00025 -0.00200 -0.00176 -1.00822 D10 -3.10796 0.00013 0.00036 -0.00654 -0.00618 -3.11414 D11 -0.99908 0.00014 0.00046 -0.00614 -0.00568 -1.00476 D12 1.08963 0.00013 0.00045 -0.00633 -0.00588 1.08375 D13 1.05336 -0.00008 0.00014 -0.01018 -0.01005 1.04331 D14 -3.12095 -0.00007 0.00024 -0.00978 -0.00955 -3.13049 D15 -1.03224 -0.00008 0.00022 -0.00997 -0.00975 -1.04199 D16 -1.02421 -0.00030 -0.00040 -0.01379 -0.01420 -1.03841 D17 1.08467 -0.00029 -0.00030 -0.01339 -0.01370 1.07097 D18 -3.10981 -0.00030 -0.00032 -0.01358 -0.01390 -3.12371 D19 -3.12899 -0.00021 0.00048 0.00629 0.00677 -3.12222 D20 -1.04614 -0.00022 0.00033 0.00534 0.00567 -1.04047 D21 1.04663 -0.00015 0.00053 0.00507 0.00560 1.05224 D22 -1.01834 0.00003 0.00089 0.00990 0.01079 -1.00755 D23 1.06451 0.00003 0.00074 0.00894 0.00968 1.07420 D24 -3.12590 0.00010 0.00094 0.00868 0.00962 -3.11628 D25 1.01350 0.00024 0.00148 0.01178 0.01325 1.02675 D26 3.09636 0.00024 0.00133 0.01082 0.01215 3.10850 D27 -1.09406 0.00030 0.00153 0.01055 0.01208 -1.08197 D28 -1.03398 -0.00012 0.00176 -0.00987 -0.00811 -1.04208 D29 2.18724 0.00012 -0.00033 -0.01072 -0.01105 2.17619 D30 -3.10504 -0.00026 0.00173 -0.00839 -0.00666 -3.11170 D31 0.11618 -0.00002 -0.00037 -0.00924 -0.00961 0.10657 D32 1.10634 -0.00011 0.00130 -0.01013 -0.00883 1.09751 D33 -1.95562 0.00013 -0.00080 -0.01098 -0.01178 -1.96740 D34 3.13521 0.00043 -0.00036 0.00865 0.00829 -3.13968 D35 -0.02672 0.00018 0.00006 0.00439 0.00445 -0.02226 D36 -0.08413 0.00020 0.00167 0.00962 0.01129 -0.07284 D37 3.03713 -0.00004 0.00209 0.00536 0.00745 3.04457 D38 1.46373 -0.00035 -0.00420 -0.03496 -0.03918 1.42455 D39 -0.87662 -0.00065 -0.00392 -0.02509 -0.02900 -0.90562 D40 -2.84264 -0.00001 -0.00400 -0.01775 -0.02174 -2.86437 D41 -1.65904 -0.00011 -0.00458 -0.03103 -0.03563 -1.69468 D42 2.28379 -0.00041 -0.00430 -0.02116 -0.02545 2.25833 D43 0.31777 0.00023 -0.00439 -0.01382 -0.01819 0.29958 D44 0.19398 -0.00067 0.00363 -0.07285 -0.06919 0.12479 D45 -3.03957 -0.00047 0.00372 -0.06294 -0.05918 -3.09875 D46 2.55734 -0.00022 0.00252 -0.08432 -0.08181 2.47553 D47 -0.67621 -0.00002 0.00261 -0.07442 -0.07180 -0.74801 D48 -1.73689 -0.00032 0.00358 -0.08664 -0.08310 -1.81999 D49 1.31274 -0.00012 0.00367 -0.07673 -0.07309 1.23965 D50 -1.85834 0.00075 -0.00160 0.05074 0.04915 -1.80920 D51 1.35578 0.00084 0.00107 0.02163 0.02273 1.37851 D52 2.08420 0.00089 -0.00114 0.05467 0.05349 2.13770 D53 -0.98486 0.00098 0.00153 0.02557 0.02707 -0.95779 D54 0.07940 0.00023 -0.00194 0.04789 0.04595 0.12535 D55 -2.98966 0.00033 0.00072 0.01879 0.01953 -2.97013 D56 3.06527 0.00025 -0.00060 0.01084 0.01026 3.07552 D57 -0.08009 0.00026 -0.00026 0.00748 0.00722 -0.07287 D58 0.01482 -0.00007 -0.00072 0.00113 0.00041 0.01523 D59 -3.13054 -0.00006 -0.00038 -0.00224 -0.00262 -3.13316 D60 -3.06961 -0.00005 0.00058 -0.01267 -0.01208 -3.08169 D61 0.06925 -0.00001 0.00057 -0.00950 -0.00890 0.06035 D62 -0.01678 0.00004 0.00064 -0.00274 -0.00210 -0.01888 D63 3.12208 0.00008 0.00064 0.00044 0.00107 3.12316 D64 -0.00396 0.00004 0.00038 0.00044 0.00082 -0.00314 D65 3.13598 -0.00001 0.00033 -0.00193 -0.00160 3.13439 D66 3.14135 0.00003 0.00005 0.00375 0.00380 -3.13803 D67 -0.00189 -0.00002 -0.00000 0.00139 0.00139 -0.00050 D68 -0.00528 0.00001 0.00005 -0.00044 -0.00039 -0.00567 D69 3.14086 -0.00007 -0.00007 -0.00173 -0.00180 3.13906 D70 3.13797 0.00006 0.00010 0.00194 0.00204 3.14001 D71 0.00092 -0.00002 -0.00002 0.00065 0.00063 0.00155 D72 0.00337 -0.00004 -0.00012 -0.00116 -0.00128 0.00208 D73 -3.13557 -0.00002 -0.00029 -0.00012 -0.00040 -3.13597 D74 3.14041 0.00004 -0.00001 0.00014 0.00013 3.14054 D75 0.00148 0.00006 -0.00017 0.00118 0.00101 0.00248 D76 0.00783 0.00001 -0.00023 0.00279 0.00257 0.01040 D77 -3.13105 -0.00002 -0.00022 -0.00036 -0.00058 -3.13162 D78 -3.13640 -0.00001 -0.00006 0.00176 0.00169 -3.13471 D79 0.00790 -0.00004 -0.00006 -0.00140 -0.00145 0.00645 D80 1.05583 0.00051 0.00361 0.04145 0.04504 1.10088 D81 -3.10450 0.00023 0.00416 0.02943 0.03356 -3.07094 D82 -1.07663 0.00013 0.00402 0.02628 0.03025 -1.04638 D83 -2.16033 0.00061 0.00096 0.07101 0.07202 -2.08831 D84 -0.03748 0.00034 0.00151 0.05900 0.06054 0.02306 D85 1.99039 0.00024 0.00137 0.05584 0.05723 2.04762 D86 2.97730 0.00007 0.00254 -0.02870 -0.02619 2.95112 D87 -0.17173 0.00066 0.00243 -0.01636 -0.01396 -0.18569 D88 -0.08573 0.00006 0.00533 -0.06017 -0.05481 -0.14054 D89 3.04842 0.00065 0.00521 -0.04783 -0.04259 3.00584 D90 -2.11563 -0.00023 -0.00323 -0.05536 -0.05862 -2.17425 D91 1.07173 -0.00033 -0.00348 -0.05108 -0.05459 1.01715 D92 2.06143 0.00009 -0.00299 -0.05206 -0.05505 2.00639 D93 -1.03439 -0.00001 -0.00323 -0.04778 -0.05101 -1.08540 D94 0.01163 0.00013 -0.00396 -0.04109 -0.04503 -0.03340 D95 -3.08419 0.00003 -0.00421 -0.03681 -0.04099 -3.12519 D96 -3.09822 -0.00004 -0.00040 0.00590 0.00550 -3.09272 D97 0.04331 -0.00009 -0.00041 0.00632 0.00590 0.04921 D98 -0.00124 0.00001 -0.00016 0.00181 0.00165 0.00040 D99 3.14029 -0.00004 -0.00018 0.00223 0.00205 -3.14084 D100 3.10001 0.00012 0.00025 -0.00627 -0.00603 3.09398 D101 -0.04409 0.00013 0.00031 -0.00763 -0.00733 -0.05142 D102 0.00375 -0.00001 -0.00002 -0.00191 -0.00193 0.00182 D103 -3.14035 0.00000 0.00004 -0.00327 -0.00323 3.13961 D104 -0.00186 0.00000 0.00001 0.00051 0.00052 -0.00133 D105 -3.13843 -0.00005 0.00064 -0.00533 -0.00470 3.14006 D106 3.13980 0.00005 0.00002 0.00009 0.00012 3.13991 D107 0.00322 -0.00000 0.00065 -0.00575 -0.00510 -0.00188 D108 0.00246 -0.00001 0.00033 -0.00275 -0.00242 0.00004 D109 -3.13105 -0.00018 0.00076 -0.01177 -0.01100 3.14114 D110 3.13900 0.00005 -0.00031 0.00315 0.00283 -3.14136 D111 0.00550 -0.00012 0.00012 -0.00587 -0.00575 -0.00025 D112 0.00003 0.00001 -0.00051 0.00266 0.00214 0.00218 D113 3.13982 -0.00003 -0.00036 -0.00000 -0.00037 3.13945 D114 3.13356 0.00018 -0.00094 0.01163 0.01070 -3.13893 D115 -0.00984 0.00014 -0.00079 0.00897 0.00818 -0.00166 D116 -0.00318 0.00000 0.00036 -0.00032 0.00005 -0.00313 D117 3.14092 -0.00001 0.00030 0.00104 0.00134 -3.14093 D118 3.14022 0.00004 0.00021 0.00233 0.00255 -3.14042 D119 0.00113 0.00003 0.00015 0.00369 0.00384 0.00497 D120 1.97517 0.00064 -0.00999 0.05910 0.04911 2.02429 D121 -1.25991 0.00071 -0.01014 0.05577 0.04563 -1.21428 D122 -1.15923 0.00007 -0.00988 0.04717 0.03729 -1.12194 D123 1.88888 0.00013 -0.01003 0.04383 0.03380 1.92268 D124 3.07374 -0.00016 -0.00076 -0.00315 -0.00392 3.06983 D125 -0.05777 -0.00039 -0.00023 -0.01354 -0.01377 -0.07153 D126 0.02343 -0.00010 -0.00053 0.00026 -0.00026 0.02317 D127 -3.10807 -0.00034 0.00000 -0.01013 -0.01011 -3.11819 D128 -3.05713 0.00007 0.00045 0.00833 0.00878 -3.04835 D129 0.07454 0.00009 -0.00032 0.00557 0.00525 0.07978 D130 -0.01016 0.00020 0.00033 0.00512 0.00546 -0.00471 D131 3.12151 0.00022 -0.00045 0.00236 0.00192 3.12343 D132 -0.01807 -0.00006 0.00061 -0.00528 -0.00467 -0.02275 D133 3.12894 -0.00003 0.00044 -0.00403 -0.00359 3.12535 D134 3.11342 0.00017 0.00008 0.00510 0.00519 3.11861 D135 -0.02275 0.00020 -0.00009 0.00635 0.00628 -0.01648 D136 -0.00067 0.00013 -0.00048 0.00489 0.00441 0.00374 D137 -3.13630 0.00004 -0.00040 0.00397 0.00357 -3.13273 D138 3.13548 0.00011 -0.00031 0.00364 0.00333 3.13881 D139 -0.00015 0.00001 -0.00023 0.00272 0.00249 0.00234 D140 0.01395 -0.00004 0.00028 0.00051 0.00079 0.01474 D141 -3.12617 -0.00014 0.00007 -0.00138 -0.00131 -3.12748 D142 -3.13360 0.00006 0.00020 0.00142 0.00162 -3.13197 D143 0.00947 -0.00005 -0.00001 -0.00047 -0.00047 0.00899 D144 -0.00850 -0.00013 -0.00021 -0.00552 -0.00573 -0.01423 D145 -3.14025 -0.00014 0.00056 -0.00277 -0.00221 3.14072 D146 3.13163 -0.00003 -0.00000 -0.00364 -0.00365 3.12798 D147 -0.00012 -0.00004 0.00077 -0.00090 -0.00013 -0.00025 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.547136 0.001800 NO RMS Displacement 0.094295 0.001200 NO Predicted change in Energy=-2.800508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.808458 0.614268 2.165225 2 6 0 -2.915285 2.134227 1.977756 3 1 0 -3.294209 2.383166 0.987856 4 1 0 -3.595908 2.547610 2.725262 5 1 0 -1.939085 2.606802 2.105950 6 6 0 -2.256403 0.304469 3.562914 7 1 0 -2.144578 -0.772521 3.711313 8 1 0 -1.283592 0.778089 3.715684 9 1 0 -2.941014 0.680894 4.324128 10 6 0 -4.182589 -0.052888 1.989882 11 1 0 -4.108482 -1.132001 2.142910 12 1 0 -4.885090 0.347115 2.724442 13 1 0 -4.583122 0.132717 0.993779 14 7 0 -1.830462 0.046972 1.202435 15 6 0 -1.892490 0.112498 -0.135433 16 6 0 -0.738906 -0.567026 -0.926241 17 6 0 -0.907246 -2.078813 -1.090618 18 6 0 -2.069094 -2.744871 -0.700590 19 6 0 -2.221371 -4.109131 -0.935495 20 6 0 -1.214894 -4.830302 -1.568380 21 6 0 -0.055797 -4.172755 -1.971039 22 6 0 0.091607 -2.809602 -1.738941 23 1 0 0.997635 -2.315115 -2.068658 24 1 0 0.735593 -4.719368 -2.470131 25 1 0 -1.332076 -5.892028 -1.749148 26 1 0 -3.129954 -4.606754 -0.617635 27 1 0 -2.866280 -2.207921 -0.203199 28 7 0 0.637736 -0.173292 -0.521847 29 6 0 1.323916 0.766845 -1.427712 30 6 0 0.656633 2.125176 -1.550489 31 6 0 0.296815 2.605741 -2.812117 32 6 0 -0.262659 3.870481 -2.958389 33 6 0 -0.471376 4.672724 -1.839478 34 6 0 -0.117688 4.202028 -0.579511 35 6 0 0.444648 2.936561 -0.436264 36 1 0 0.715248 2.581408 0.551283 37 1 0 -0.275327 4.821496 0.295464 38 1 0 -0.906687 5.658606 -1.950644 39 1 0 -0.535463 4.230410 -3.943325 40 1 0 0.456572 1.982902 -3.685417 41 1 0 2.333770 0.908828 -1.053601 42 1 0 1.405824 0.309385 -2.415430 43 6 0 1.215452 -0.707751 0.585489 44 6 0 2.683614 -0.492690 0.845402 45 6 0 3.061908 0.231717 1.977464 46 6 0 4.408264 0.377774 2.296591 47 6 0 5.382284 -0.221013 1.502909 48 6 0 5.007316 -0.962916 0.386189 49 6 0 3.662971 -1.092405 0.052022 50 1 0 3.381636 -1.671312 -0.819575 51 1 0 5.761238 -1.441577 -0.226893 52 1 0 6.430137 -0.113960 1.756339 53 1 0 4.695487 0.953795 3.167923 54 1 0 2.302869 0.679392 2.606432 55 8 0 0.566777 -1.379704 1.397440 56 1 0 -0.860942 -0.131769 -1.917118 57 8 0 -2.798334 0.644217 -0.778907 58 1 0 -1.059688 -0.504236 1.572743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1533070 0.1439604 0.1109379 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2943.3331868020 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.85D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999589 -0.003219 0.008674 -0.027149 Ang= -3.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3329 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3646 348. Error on total polarization charges = 0.02381 SCF Done: E(RB3LYP) = -1267.99941518 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298499 -0.000457473 -0.000238619 2 6 -0.000401726 0.000364597 0.000257738 3 1 0.000141332 0.000021532 -0.000088569 4 1 0.000070344 0.000075493 0.000197919 5 1 -0.000011433 0.000100663 -0.000111203 6 6 0.000144577 0.000090710 -0.000131407 7 1 0.000001871 0.000072249 -0.000000454 8 1 0.000146220 0.000017636 -0.000065262 9 1 -0.000035454 0.000024997 0.000082212 10 6 -0.000062179 -0.000238802 0.000033752 11 1 0.000029168 0.000004088 0.000034729 12 1 -0.000095231 -0.000037263 0.000016699 13 1 -0.000067563 -0.000191383 -0.000074493 14 7 0.000906050 0.000625805 0.000612308 15 6 -0.000046807 -0.000177074 -0.001104334 16 6 -0.001703042 -0.000334656 0.001078835 17 6 0.000533819 -0.000067202 -0.000501248 18 6 -0.000595965 -0.000053088 0.000808498 19 6 0.000149118 -0.000262346 -0.000414893 20 6 -0.000005812 0.000359601 0.000102783 21 6 -0.000103392 -0.000064178 0.000528435 22 6 0.000310753 -0.000585529 -0.000582416 23 1 -0.000015543 0.000313667 0.000023188 24 1 0.000082250 0.000030635 -0.000000041 25 1 -0.000085517 0.000065981 -0.000000301 26 1 0.000031648 -0.000024756 0.000034945 27 1 0.000027038 0.000066385 0.000184353 28 7 0.000610213 0.001034640 -0.001389775 29 6 -0.001949250 0.000136540 0.001818943 30 6 0.003180772 -0.000828532 -0.001238978 31 6 -0.001230494 0.000020144 -0.001414138 32 6 -0.000443609 0.000613602 0.001645299 33 6 0.002007635 -0.000584396 0.000137547 34 6 -0.001836538 -0.000391683 -0.001344450 35 6 -0.000623850 0.000907330 0.000939372 36 1 -0.000132435 -0.000173587 -0.000032728 37 1 0.000051413 0.000043007 -0.000060434 38 1 -0.000031229 0.000093136 -0.000029982 39 1 0.000051782 0.000061941 -0.000185592 40 1 0.000120840 -0.000001714 0.000138317 41 1 -0.000400977 -0.000751655 -0.000965658 42 1 0.000522342 0.000081709 -0.000040569 43 6 -0.000314521 -0.000758055 0.000504220 44 6 0.000148367 0.001031445 0.000742754 45 6 -0.000334340 -0.000971133 -0.000320568 46 6 0.000369874 0.000807291 -0.000028973 47 6 0.000125824 -0.000474227 -0.000259348 48 6 -0.000283685 0.000062991 0.000168789 49 6 0.000567597 0.000009169 -0.000064828 50 1 0.000095444 0.000242161 0.000223304 51 1 0.000077522 0.000023628 0.000038410 52 1 0.000053674 0.000019009 -0.000024001 53 1 0.000025353 0.000099612 -0.000045280 54 1 -0.000103501 0.000314803 0.000370951 55 8 -0.000318660 -0.000469291 -0.000339077 56 1 0.000424604 -0.000298275 -0.000055316 57 8 0.000211696 0.000607273 0.000493998 58 1 -0.000284885 -0.000247172 -0.000065357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180772 RMS 0.000596582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002977435 RMS 0.000466167 Search for a local minimum. Step number 63 out of a maximum of 319 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 58 59 61 60 62 63 DE= -2.56D-04 DEPred=-2.80D-04 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 1.4142D-01 9.3281D-01 Trust test= 9.14D-01 RLast= 3.11D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 ITU= 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 0 0 Eigenvalues --- 0.00101 0.00171 0.00257 0.00336 0.00351 Eigenvalues --- 0.00389 0.00401 0.00849 0.00954 0.01209 Eigenvalues --- 0.01570 0.01715 0.01781 0.01809 0.02015 Eigenvalues --- 0.02097 0.02193 0.02252 0.02269 0.02278 Eigenvalues --- 0.02288 0.02290 0.02290 0.02294 0.02299 Eigenvalues --- 0.02301 0.02302 0.02303 0.02306 0.02307 Eigenvalues --- 0.02309 0.02312 0.02315 0.02326 0.02333 Eigenvalues --- 0.02346 0.02366 0.02431 0.02523 0.03312 Eigenvalues --- 0.04005 0.04591 0.04718 0.05402 0.05451 Eigenvalues --- 0.05524 0.05540 0.05598 0.05667 0.05689 Eigenvalues --- 0.05702 0.05917 0.06487 0.06538 0.06818 Eigenvalues --- 0.07084 0.08648 0.10464 0.13523 0.14883 Eigenvalues --- 0.15361 0.15408 0.15726 0.15828 0.15910 Eigenvalues --- 0.15973 0.15982 0.15993 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16006 Eigenvalues --- 0.16007 0.16014 0.16019 0.16031 0.16033 Eigenvalues --- 0.16052 0.16071 0.16128 0.16281 0.16428 Eigenvalues --- 0.16686 0.19320 0.20854 0.21630 0.21938 Eigenvalues --- 0.21998 0.22011 0.22025 0.22153 0.22535 Eigenvalues --- 0.22885 0.23003 0.23517 0.23805 0.24259 Eigenvalues --- 0.25145 0.25574 0.25912 0.26098 0.26957 Eigenvalues --- 0.28338 0.29273 0.29537 0.29902 0.29918 Eigenvalues --- 0.30665 0.32566 0.32970 0.33731 0.34172 Eigenvalues --- 0.34487 0.35036 0.35056 0.35065 0.35105 Eigenvalues --- 0.35148 0.35185 0.35217 0.35294 0.35423 Eigenvalues --- 0.35754 0.35937 0.35941 0.35960 0.35974 Eigenvalues --- 0.35979 0.35992 0.36005 0.36011 0.36012 Eigenvalues --- 0.36030 0.36061 0.36111 0.36233 0.36544 Eigenvalues --- 0.37261 0.38197 0.39748 0.41932 0.43102 Eigenvalues --- 0.43570 0.43644 0.43725 0.44026 0.44212 Eigenvalues --- 0.45083 0.46055 0.46403 0.47505 0.48070 Eigenvalues --- 0.48088 0.48169 0.48283 0.48455 0.48497 Eigenvalues --- 0.48753 0.48981 0.50375 0.59129 0.68849 Eigenvalues --- 0.78842 0.93102 0.96147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 RFO step: Lambda=-4.04365019D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.56413 -0.56413 Iteration 1 RMS(Cart)= 0.10171158 RMS(Int)= 0.00178367 Iteration 2 RMS(Cart)= 0.00321869 RMS(Int)= 0.00002607 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00002602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90110 0.00029 -0.00011 0.00062 0.00050 2.90161 R2 2.89953 -0.00022 0.00024 -0.00048 -0.00024 2.89929 R3 2.90556 -0.00044 0.00005 -0.00046 -0.00041 2.90515 R4 2.80627 -0.00022 0.00100 -0.00089 0.00011 2.80638 R5 2.05751 0.00011 -0.00014 -0.00004 -0.00018 2.05733 R6 2.06396 0.00009 0.00017 0.00010 0.00027 2.06423 R7 2.06381 -0.00012 -0.00000 -0.00041 -0.00042 2.06339 R8 2.06528 -0.00001 0.00002 0.00005 0.00006 2.06535 R9 2.06492 -0.00011 0.00011 -0.00031 -0.00019 2.06473 R10 2.06130 0.00006 0.00008 0.00007 0.00015 2.06145 R11 2.06439 -0.00004 0.00008 -0.00015 -0.00007 2.06431 R12 2.06412 0.00001 0.00017 -0.00012 0.00005 2.06417 R13 2.05893 -0.00009 0.00005 -0.00005 0.00000 2.05893 R14 2.53395 -0.00070 0.00016 -0.00055 -0.00039 2.53356 R15 1.92256 0.00036 -0.00025 0.00140 0.00115 1.92371 R16 2.93844 0.00034 -0.00038 -0.00153 -0.00192 2.93653 R17 2.32777 0.00068 0.00098 0.00039 0.00138 2.32914 R18 2.89126 -0.00011 -0.00170 0.00216 0.00046 2.89172 R19 2.81163 -0.00050 0.00291 -0.00439 -0.00148 2.81016 R20 2.05814 0.00040 0.00018 0.00060 0.00079 2.05892 R21 2.63591 -0.00058 -0.00038 -0.00224 -0.00262 2.63329 R22 2.64027 0.00017 0.00108 0.00034 0.00142 2.64169 R23 2.63179 0.00018 0.00028 0.00070 0.00099 2.63278 R24 2.04512 0.00013 -0.00005 0.00004 -0.00001 2.04511 R25 2.62776 -0.00027 0.00012 -0.00097 -0.00085 2.62691 R26 2.04770 -0.00004 0.00007 -0.00011 -0.00004 2.04766 R27 2.63073 0.00028 0.00028 0.00082 0.00110 2.63183 R28 2.04725 -0.00002 0.00007 -0.00005 0.00001 2.04727 R29 2.62786 -0.00041 0.00016 -0.00135 -0.00119 2.62668 R30 2.04770 -0.00001 0.00006 -0.00006 -0.00000 2.04770 R31 2.04764 -0.00025 0.00039 -0.00107 -0.00068 2.04697 R32 2.78713 -0.00026 -0.00141 0.00128 -0.00013 2.78701 R33 2.56724 -0.00051 0.00170 0.00035 0.00206 2.56930 R34 2.86928 -0.00112 0.00125 -0.00563 -0.00438 2.86489 R35 2.05270 0.00064 0.00013 0.00040 0.00054 2.05324 R36 2.06280 0.00041 0.00001 0.00086 0.00087 2.06367 R37 2.64029 -0.00100 0.00146 -0.00526 -0.00380 2.63649 R38 2.63533 0.00089 -0.00149 0.00377 0.00228 2.63761 R39 2.62799 0.00111 -0.00103 0.00350 0.00248 2.63047 R40 2.04938 0.00002 0.00002 0.00004 0.00006 2.04943 R41 2.63149 -0.00074 0.00120 -0.00385 -0.00265 2.62884 R42 2.04760 -0.00002 0.00013 -0.00011 0.00002 2.04762 R43 2.62812 0.00154 -0.00119 0.00418 0.00299 2.63112 R44 2.04738 0.00001 0.00010 -0.00007 0.00004 2.04742 R45 2.63083 -0.00107 0.00127 -0.00490 -0.00363 2.62719 R46 2.04769 -0.00005 0.00014 -0.00018 -0.00004 2.04765 R47 2.04807 0.00012 0.00063 0.00041 0.00104 2.04911 R48 2.84672 -0.00118 -0.00092 -0.00370 -0.00462 2.84210 R49 2.33866 0.00002 0.00058 0.00096 0.00155 2.34020 R50 2.63848 -0.00011 0.00056 0.00107 0.00163 2.64011 R51 2.63767 -0.00022 0.00077 0.00049 0.00126 2.63894 R52 2.62927 -0.00064 -0.00029 -0.00187 -0.00216 2.62711 R53 2.04593 0.00043 -0.00025 0.00013 -0.00012 2.04581 R54 2.63018 0.00048 0.00038 0.00074 0.00112 2.63130 R55 2.04712 -0.00003 0.00004 -0.00011 -0.00006 2.04706 R56 2.63078 -0.00018 0.00033 -0.00053 -0.00020 2.63059 R57 2.04727 -0.00005 0.00015 -0.00021 -0.00006 2.04721 R58 2.62916 -0.00003 -0.00017 -0.00056 -0.00073 2.62844 R59 2.04701 -0.00001 0.00003 -0.00007 -0.00004 2.04697 R60 2.04751 -0.00005 -0.00007 -0.00106 -0.00113 2.04638 A1 1.91365 -0.00008 0.00120 -0.00138 -0.00019 1.91346 A2 1.93209 -0.00001 0.00109 -0.00153 -0.00044 1.93165 A3 1.92291 0.00030 -0.00445 0.00681 0.00236 1.92527 A4 1.91540 0.00001 0.00011 -0.00058 -0.00048 1.91493 A5 1.85095 0.00006 0.00021 -0.00012 0.00009 1.85104 A6 1.92718 -0.00028 0.00182 -0.00315 -0.00132 1.92585 A7 1.94079 -0.00021 0.00028 -0.00080 -0.00052 1.94027 A8 1.91189 0.00032 -0.00036 0.00099 0.00063 1.91253 A9 1.93038 -0.00009 -0.00014 0.00014 -0.00000 1.93038 A10 1.89529 -0.00007 -0.00010 -0.00008 -0.00018 1.89512 A11 1.89533 0.00013 0.00036 0.00028 0.00064 1.89597 A12 1.88905 -0.00007 -0.00005 -0.00053 -0.00058 1.88847 A13 1.93850 0.00003 -0.00022 0.00024 0.00002 1.93852 A14 1.93923 -0.00014 0.00019 -0.00111 -0.00092 1.93831 A15 1.91792 0.00002 0.00004 0.00048 0.00051 1.91844 A16 1.89341 0.00005 0.00024 -0.00010 0.00014 1.89355 A17 1.88549 -0.00000 -0.00004 -0.00004 -0.00008 1.88541 A18 1.88769 0.00005 -0.00021 0.00056 0.00036 1.88805 A19 1.93052 0.00004 -0.00014 0.00037 0.00022 1.93075 A20 1.91686 -0.00008 0.00035 -0.00053 -0.00018 1.91668 A21 1.93787 -0.00015 0.00133 -0.00201 -0.00068 1.93719 A22 1.88722 0.00003 -0.00061 0.00044 -0.00017 1.88705 A23 1.89788 0.00000 -0.00011 0.00002 -0.00008 1.89780 A24 1.89232 0.00017 -0.00089 0.00181 0.00092 1.89324 A25 2.21147 -0.00026 -0.00012 0.00035 0.00004 2.21151 A26 2.06001 0.00006 0.00099 -0.00161 -0.00081 2.05921 A27 2.00941 0.00018 -0.00077 -0.00113 -0.00209 2.00732 A28 2.03952 0.00092 0.00020 0.00152 0.00172 2.04124 A29 2.18500 -0.00093 0.00011 -0.00127 -0.00117 2.18384 A30 2.05842 0.00001 -0.00035 -0.00017 -0.00052 2.05790 A31 1.98758 -0.00139 0.00442 -0.00984 -0.00544 1.98213 A32 2.01811 0.00188 -0.00582 0.01669 0.01087 2.02898 A33 1.77718 -0.00022 0.00193 0.00055 0.00242 1.77960 A34 1.97413 -0.00007 -0.00280 -0.00158 -0.00437 1.96977 A35 1.85961 0.00016 0.00589 -0.00743 -0.00158 1.85803 A36 1.81852 -0.00043 -0.00235 0.00045 -0.00192 1.81660 A37 2.13345 -0.00133 0.00288 0.00135 0.00421 2.13766 A38 2.08062 0.00092 -0.00168 -0.00324 -0.00495 2.07566 A39 2.06630 0.00040 -0.00078 0.00218 0.00139 2.06769 A40 2.10793 -0.00017 0.00056 -0.00115 -0.00058 2.10735 A41 2.10036 -0.00005 0.00049 -0.00107 -0.00058 2.09978 A42 2.07488 0.00022 -0.00106 0.00224 0.00117 2.07605 A43 2.10095 -0.00007 0.00009 -0.00038 -0.00029 2.10066 A44 2.08525 0.00003 -0.00021 0.00068 0.00047 2.08572 A45 2.09698 0.00004 0.00012 -0.00030 -0.00018 2.09680 A46 2.08211 0.00011 -0.00022 0.00097 0.00075 2.08286 A47 2.10124 -0.00013 0.00064 -0.00171 -0.00107 2.10018 A48 2.09983 0.00002 -0.00042 0.00074 0.00032 2.10015 A49 2.09785 -0.00003 -0.00006 -0.00053 -0.00060 2.09725 A50 2.09791 -0.00001 0.00009 0.00018 0.00027 2.09818 A51 2.08742 0.00004 -0.00003 0.00035 0.00032 2.08773 A52 2.11109 -0.00024 0.00040 -0.00106 -0.00065 2.11044 A53 2.09472 -0.00007 0.00034 -0.00138 -0.00105 2.09367 A54 2.07737 0.00032 -0.00073 0.00244 0.00170 2.07907 A55 2.01775 -0.00061 0.00193 -0.00688 -0.00510 2.01264 A56 2.10703 0.00298 -0.00237 0.00485 0.00234 2.10936 A57 2.15742 -0.00238 0.00126 0.00240 0.00352 2.16094 A58 1.99923 -0.00098 0.00410 -0.01107 -0.00699 1.99225 A59 1.88001 -0.00018 0.00054 0.00050 0.00106 1.88108 A60 1.90025 0.00020 0.00183 -0.00163 0.00014 1.90039 A61 1.89598 0.00118 -0.00747 0.01565 0.00819 1.90417 A62 1.91210 0.00002 0.00317 -0.00482 -0.00169 1.91041 A63 1.87198 -0.00019 -0.00264 0.00234 -0.00029 1.87169 A64 2.08736 0.00147 -0.00191 0.01138 0.00946 2.09683 A65 2.12081 -0.00171 0.00168 -0.01240 -0.01072 2.11009 A66 2.07396 0.00024 0.00014 0.00103 0.00117 2.07513 A67 2.10760 -0.00014 -0.00009 -0.00105 -0.00115 2.10645 A68 2.08480 0.00025 -0.00175 0.00298 0.00123 2.08603 A69 2.09079 -0.00012 0.00184 -0.00193 -0.00009 2.09070 A70 2.09407 0.00001 -0.00009 0.00041 0.00032 2.09439 A71 2.09323 -0.00014 0.00210 -0.00210 -0.00001 2.09322 A72 2.09588 0.00013 -0.00200 0.00170 -0.00031 2.09557 A73 2.08846 -0.00002 0.00004 0.00035 0.00039 2.08885 A74 2.09672 0.00007 -0.00152 0.00124 -0.00029 2.09644 A75 2.09800 -0.00005 0.00150 -0.00159 -0.00010 2.09790 A76 2.09855 -0.00015 0.00008 -0.00100 -0.00092 2.09763 A77 2.09562 0.00008 0.00100 -0.00055 0.00045 2.09607 A78 2.08901 0.00007 -0.00108 0.00156 0.00047 2.08948 A79 2.10373 0.00006 -0.00008 0.00025 0.00017 2.10390 A80 2.09372 -0.00011 0.00088 -0.00284 -0.00196 2.09176 A81 2.08573 0.00005 -0.00080 0.00259 0.00179 2.08752 A82 2.09315 -0.00230 0.00194 0.00323 0.00516 2.09831 A83 2.12409 0.00181 -0.00085 -0.00230 -0.00317 2.12092 A84 2.06594 0.00049 -0.00108 -0.00092 -0.00202 2.06393 A85 2.06920 0.00108 0.00220 -0.00346 -0.00126 2.06794 A86 2.12283 -0.00132 -0.00237 0.00582 0.00344 2.12627 A87 2.08711 0.00024 0.00001 -0.00255 -0.00254 2.08458 A88 2.09742 -0.00014 -0.00024 0.00205 0.00180 2.09922 A89 2.08934 0.00017 -0.00114 -0.00171 -0.00287 2.08647 A90 2.09643 -0.00003 0.00141 -0.00034 0.00106 2.09749 A91 2.09581 0.00012 -0.00006 -0.00021 -0.00027 2.09555 A92 2.09079 -0.00016 0.00078 -0.00065 0.00013 2.09092 A93 2.09657 0.00004 -0.00073 0.00085 0.00012 2.09669 A94 2.09232 -0.00009 0.00065 -0.00097 -0.00033 2.09199 A95 2.09551 0.00008 -0.00081 0.00145 0.00065 2.09616 A96 2.09534 0.00001 0.00016 -0.00048 -0.00031 2.09503 A97 2.09731 -0.00006 -0.00073 0.00083 0.00010 2.09741 A98 2.09674 0.00009 -0.00035 0.00024 -0.00011 2.09663 A99 2.08914 -0.00003 0.00107 -0.00107 0.00001 2.08915 A100 2.09608 -0.00006 0.00034 0.00085 0.00119 2.09727 A101 2.09974 -0.00025 -0.00069 -0.00007 -0.00075 2.09898 A102 2.08729 0.00032 0.00033 -0.00077 -0.00045 2.08684 D1 3.12992 0.00005 -0.00207 0.00380 0.00174 3.13166 D2 -1.05823 0.00004 -0.00224 0.00384 0.00160 -1.05663 D3 1.02256 0.00009 -0.00262 0.00390 0.00128 1.02384 D4 -1.03756 0.00001 -0.00045 0.00118 0.00073 -1.03683 D5 1.05748 -0.00001 -0.00062 0.00122 0.00059 1.05807 D6 3.13827 0.00005 -0.00100 0.00127 0.00027 3.13854 D7 1.09915 -0.00015 -0.00044 0.00081 0.00037 1.09951 D8 -3.08900 -0.00016 -0.00062 0.00084 0.00023 -3.08877 D9 -1.00822 -0.00010 -0.00099 0.00090 -0.00009 -1.00831 D10 -3.11414 -0.00016 -0.00348 -0.00665 -0.01013 -3.12427 D11 -1.00476 -0.00017 -0.00320 -0.00736 -0.01057 -1.01532 D12 1.08375 -0.00019 -0.00332 -0.00706 -0.01037 1.07338 D13 1.04331 -0.00011 -0.00567 -0.00348 -0.00915 1.03416 D14 -3.13049 -0.00012 -0.00539 -0.00420 -0.00959 -3.14008 D15 -1.04199 -0.00014 -0.00550 -0.00389 -0.00939 -1.05138 D16 -1.03841 0.00018 -0.00801 0.00063 -0.00738 -1.04579 D17 1.07097 0.00017 -0.00773 -0.00009 -0.00781 1.06316 D18 -3.12371 0.00015 -0.00784 0.00022 -0.00762 -3.13133 D19 -3.12222 0.00009 0.00382 0.00662 0.01044 -3.11178 D20 -1.04047 0.00009 0.00320 0.00706 0.01025 -1.03022 D21 1.05224 0.00015 0.00316 0.00768 0.01085 1.06309 D22 -1.00755 -0.00001 0.00609 0.00351 0.00960 -0.99795 D23 1.07420 -0.00000 0.00546 0.00395 0.00941 1.08361 D24 -3.11628 0.00006 0.00543 0.00458 0.01001 -3.10627 D25 1.02675 -0.00010 0.00748 0.00118 0.00865 1.03541 D26 3.10850 -0.00009 0.00685 0.00161 0.00847 3.11697 D27 -1.08197 -0.00003 0.00682 0.00224 0.00906 -1.07291 D28 -1.04208 -0.00009 -0.00457 0.00269 -0.00188 -1.04396 D29 2.17619 0.00012 -0.00624 0.04250 0.03627 2.21246 D30 -3.11170 -0.00019 -0.00376 0.00081 -0.00295 -3.11465 D31 0.10657 0.00003 -0.00542 0.04062 0.03520 0.14177 D32 1.09751 -0.00008 -0.00498 0.00325 -0.00173 1.09578 D33 -1.96740 0.00013 -0.00664 0.04306 0.03642 -1.93099 D34 -3.13968 0.00057 0.00468 0.01621 0.02088 -3.11881 D35 -0.02226 0.00037 0.00251 0.01999 0.02249 0.00023 D36 -0.07284 0.00036 0.00637 -0.02263 -0.01625 -0.08909 D37 3.04457 0.00015 0.00420 -0.01885 -0.01463 3.02994 D38 1.42455 0.00018 -0.02210 0.05920 0.03709 1.46164 D39 -0.90562 -0.00021 -0.01636 0.05449 0.03815 -0.86748 D40 -2.86437 -0.00036 -0.01226 0.04657 0.03430 -2.83007 D41 -1.69468 0.00038 -0.02010 0.05572 0.03561 -1.65907 D42 2.25833 -0.00001 -0.01436 0.05101 0.03666 2.29500 D43 0.29958 -0.00016 -0.01026 0.04309 0.03282 0.33240 D44 0.12479 -0.00094 -0.03903 -0.05878 -0.09779 0.02701 D45 -3.09875 -0.00093 -0.03338 -0.05436 -0.08773 3.09671 D46 2.47553 0.00038 -0.04615 -0.04547 -0.09162 2.38391 D47 -0.74801 0.00039 -0.04050 -0.04106 -0.08156 -0.82957 D48 -1.81999 -0.00008 -0.04688 -0.05019 -0.09709 -1.91708 D49 1.23965 -0.00008 -0.04123 -0.04578 -0.08703 1.15262 D50 -1.80920 -0.00014 0.02773 0.00199 0.02969 -1.77950 D51 1.37851 0.00014 0.01282 -0.00664 0.00622 1.38472 D52 2.13770 0.00008 0.03018 0.00116 0.03130 2.16900 D53 -0.95779 0.00036 0.01527 -0.00747 0.00782 -0.94996 D54 0.12535 0.00018 0.02592 0.01049 0.03638 0.16173 D55 -2.97013 0.00046 0.01102 0.00186 0.01291 -2.95723 D56 3.07552 0.00001 0.00579 0.00205 0.00787 3.08340 D57 -0.07287 0.00006 0.00408 0.00555 0.00965 -0.06322 D58 0.01523 -0.00001 0.00023 -0.00208 -0.00186 0.01338 D59 -3.13316 0.00003 -0.00148 0.00141 -0.00008 -3.13324 D60 -3.08169 0.00010 -0.00681 -0.00165 -0.00843 -3.09011 D61 0.06035 0.00004 -0.00502 -0.00419 -0.00918 0.05116 D62 -0.01888 0.00002 -0.00119 0.00256 0.00137 -0.01750 D63 3.12316 -0.00004 0.00061 0.00002 0.00062 3.12377 D64 -0.00314 0.00002 0.00046 0.00112 0.00159 -0.00156 D65 3.13439 0.00002 -0.00090 0.00232 0.00142 3.13581 D66 -3.13803 -0.00002 0.00214 -0.00231 -0.00016 -3.13819 D67 -0.00050 -0.00002 0.00078 -0.00111 -0.00033 -0.00083 D68 -0.00567 -0.00002 -0.00022 -0.00056 -0.00078 -0.00646 D69 3.13906 -0.00003 -0.00102 -0.00027 -0.00129 3.13777 D70 3.14001 -0.00003 0.00115 -0.00176 -0.00061 3.13939 D71 0.00155 -0.00003 0.00036 -0.00148 -0.00112 0.00043 D72 0.00208 0.00002 -0.00072 0.00102 0.00030 0.00238 D73 -3.13597 0.00005 -0.00023 0.00224 0.00201 -3.13395 D74 3.14054 0.00003 0.00007 0.00073 0.00080 3.14134 D75 0.00248 0.00005 0.00057 0.00195 0.00252 0.00500 D76 0.01040 -0.00003 0.00145 -0.00208 -0.00063 0.00978 D77 -3.13162 0.00003 -0.00032 0.00043 0.00012 -3.13150 D78 -3.13471 -0.00005 0.00096 -0.00329 -0.00233 -3.13704 D79 0.00645 0.00001 -0.00082 -0.00077 -0.00159 0.00486 D80 1.10088 -0.00013 0.02541 -0.01684 0.00857 1.10944 D81 -3.07094 0.00060 0.01893 -0.00368 0.01525 -3.05569 D82 -1.04638 0.00038 0.01707 -0.00150 0.01554 -1.03083 D83 -2.08831 -0.00026 0.04063 -0.00787 0.03278 -2.05554 D84 0.02306 0.00047 0.03415 0.00529 0.03946 0.06251 D85 2.04762 0.00025 0.03228 0.00747 0.03976 2.08738 D86 2.95112 0.00011 -0.01477 -0.01646 -0.03120 2.91991 D87 -0.18569 0.00045 -0.00787 -0.01926 -0.02711 -0.21279 D88 -0.14054 0.00034 -0.03092 -0.02556 -0.05651 -0.19705 D89 3.00584 0.00069 -0.02402 -0.02836 -0.05241 2.95343 D90 -2.17425 0.00027 -0.03307 0.07606 0.04297 -2.13129 D91 1.01715 0.00023 -0.03079 0.07570 0.04488 1.06202 D92 2.00639 0.00030 -0.03105 0.07133 0.04028 2.04667 D93 -1.08540 0.00026 -0.02878 0.07096 0.04219 -1.04320 D94 -0.03340 -0.00016 -0.02540 0.06230 0.03691 0.00351 D95 -3.12519 -0.00019 -0.02313 0.06193 0.03882 -3.08636 D96 -3.09272 0.00006 0.00310 0.00183 0.00493 -3.08779 D97 0.04921 0.00003 0.00333 -0.00010 0.00324 0.05245 D98 0.00040 0.00003 0.00093 0.00179 0.00271 0.00312 D99 -3.14084 0.00001 0.00116 -0.00014 0.00102 -3.13983 D100 3.09398 0.00004 -0.00340 0.00008 -0.00332 3.09066 D101 -0.05142 0.00011 -0.00413 0.00016 -0.00396 -0.05538 D102 0.00182 -0.00003 -0.00109 -0.00058 -0.00167 0.00015 D103 3.13961 0.00004 -0.00182 -0.00049 -0.00231 3.13729 D104 -0.00133 -0.00004 0.00030 -0.00276 -0.00246 -0.00379 D105 3.14006 0.00007 -0.00265 0.00307 0.00041 3.14047 D106 3.13991 -0.00001 0.00007 -0.00083 -0.00076 3.13915 D107 -0.00188 0.00010 -0.00288 0.00500 0.00212 0.00024 D108 0.00004 0.00004 -0.00137 0.00250 0.00113 0.00117 D109 3.14114 0.00008 -0.00620 0.00670 0.00051 -3.14153 D110 -3.14136 -0.00007 0.00159 -0.00334 -0.00175 3.14008 D111 -0.00025 -0.00003 -0.00324 0.00087 -0.00237 -0.00262 D112 0.00218 -0.00003 0.00121 -0.00131 -0.00010 0.00208 D113 3.13945 0.00003 -0.00021 0.00252 0.00231 -3.14142 D114 -3.13893 -0.00008 0.00603 -0.00552 0.00052 -3.13841 D115 -0.00166 -0.00002 0.00462 -0.00169 0.00293 0.00128 D116 -0.00313 0.00003 0.00003 0.00036 0.00038 -0.00275 D117 -3.14093 -0.00004 0.00075 0.00028 0.00103 -3.13990 D118 -3.14042 -0.00003 0.00144 -0.00346 -0.00202 3.14075 D119 0.00497 -0.00010 0.00216 -0.00353 -0.00137 0.00360 D120 2.02429 0.00052 0.02771 0.08383 0.11154 2.13582 D121 -1.21428 0.00061 0.02574 0.08143 0.10717 -1.10711 D122 -1.12194 0.00019 0.02104 0.08653 0.10757 -1.01437 D123 1.92268 0.00028 0.01907 0.08414 0.10320 2.02588 D124 3.06983 -0.00011 -0.00221 -0.00142 -0.00363 3.06620 D125 -0.07153 -0.00013 -0.00777 -0.00026 -0.00801 -0.07955 D126 0.02317 -0.00011 -0.00015 0.00044 0.00029 0.02346 D127 -3.11819 -0.00013 -0.00571 0.00160 -0.00409 -3.12228 D128 -3.04835 -0.00006 0.00495 0.00136 0.00632 -3.04203 D129 0.07978 0.00004 0.00296 0.00250 0.00546 0.08525 D130 -0.00471 0.00008 0.00308 -0.00110 0.00199 -0.00272 D131 3.12343 0.00018 0.00108 0.00004 0.00113 3.12456 D132 -0.02275 0.00005 -0.00264 -0.00008 -0.00272 -0.02547 D133 3.12535 0.00004 -0.00202 0.00043 -0.00160 3.12375 D134 3.11861 0.00007 0.00293 -0.00125 0.00169 3.12030 D135 -0.01648 0.00007 0.00354 -0.00074 0.00281 -0.01366 D136 0.00374 0.00004 0.00249 0.00035 0.00284 0.00658 D137 -3.13273 -0.00002 0.00202 -0.00037 0.00164 -3.13108 D138 3.13881 0.00005 0.00188 -0.00017 0.00172 3.14052 D139 0.00234 -0.00002 0.00141 -0.00089 0.00052 0.00286 D140 0.01474 -0.00007 0.00044 -0.00103 -0.00059 0.01415 D141 -3.12748 -0.00010 -0.00074 -0.00019 -0.00092 -3.12840 D142 -3.13197 -0.00000 0.00091 -0.00030 0.00061 -3.13136 D143 0.00899 -0.00003 -0.00027 0.00054 0.00028 0.00927 D144 -0.01423 0.00001 -0.00323 0.00141 -0.00182 -0.01605 D145 3.14072 -0.00008 -0.00125 0.00028 -0.00097 3.13976 D146 3.12798 0.00004 -0.00206 0.00057 -0.00149 3.12649 D147 -0.00025 -0.00005 -0.00007 -0.00057 -0.00063 -0.00088 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.447127 0.001800 NO RMS Displacement 0.102147 0.001200 NO Predicted change in Energy=-2.290298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901850 0.188409 2.104861 2 6 0 -3.335479 1.638823 1.848122 3 1 0 -3.753817 1.753198 0.849540 4 1 0 -4.094053 1.928869 2.578637 5 1 0 -2.486305 2.317559 1.950430 6 6 0 -2.305809 0.070252 3.513639 7 1 0 -1.972708 -0.951036 3.714939 8 1 0 -1.454030 0.743295 3.637241 9 1 0 -3.058059 0.333002 4.258683 10 6 0 -4.097180 -0.768243 1.965504 11 1 0 -3.794207 -1.796066 2.177864 12 1 0 -4.878552 -0.490613 2.676508 13 1 0 -4.514851 -0.727153 0.960038 14 7 0 -1.818105 -0.199376 1.166481 15 6 0 -1.884579 -0.214210 -0.172490 16 6 0 -0.617741 -0.691558 -0.935377 17 6 0 -0.518468 -2.213072 -1.064768 18 6 0 -1.497840 -3.071672 -0.569370 19 6 0 -1.405121 -4.447597 -0.767520 20 6 0 -0.330977 -4.985933 -1.466655 21 6 0 0.648142 -4.135365 -1.974087 22 6 0 0.550267 -2.762648 -1.778882 23 1 0 1.316361 -2.115913 -2.188970 24 1 0 1.487838 -4.539087 -2.527347 25 1 0 -0.257493 -6.056238 -1.617425 26 1 0 -2.175319 -5.097236 -0.368896 27 1 0 -2.342179 -2.677420 -0.019038 28 7 0 0.667967 -0.060739 -0.534874 29 6 0 1.163980 0.990950 -1.442076 30 6 0 0.260774 2.204870 -1.536872 31 6 0 -0.250540 2.602807 -2.772470 32 6 0 -1.028563 3.751785 -2.882697 33 6 0 -1.307330 4.514077 -1.752908 34 6 0 -0.803585 4.122422 -0.515402 35 6 0 -0.023614 2.976497 -0.409103 36 1 0 0.362558 2.679282 0.559574 37 1 0 -1.016694 4.711108 0.368997 38 1 0 -1.912744 5.408694 -1.836519 39 1 0 -1.418576 4.050053 -3.848626 40 1 0 -0.037228 2.009835 -3.655109 41 1 0 2.141968 1.302411 -1.085602 42 1 0 1.303414 0.562681 -2.436920 43 6 0 1.327227 -0.469443 0.581771 44 6 0 2.746760 -0.035760 0.824233 45 6 0 3.040646 0.653774 2.003222 46 6 0 4.353872 0.993397 2.307801 47 6 0 5.387235 0.620462 1.452276 48 6 0 5.101773 -0.086282 0.287451 49 6 0 3.786220 -0.405702 -0.031794 50 1 0 3.575172 -0.954311 -0.941278 51 1 0 5.903492 -0.389210 -0.374985 52 1 0 6.411794 0.876339 1.693980 53 1 0 4.571152 1.542588 3.215888 54 1 0 2.237994 0.925606 2.676923 55 8 0 0.789335 -1.208779 1.417021 56 1 0 -0.800207 -0.307712 -1.938601 57 8 0 -2.874598 0.098199 -0.836864 58 1 0 -0.960959 -0.583319 1.559133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1547960 0.1446891 0.1103025 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2945.7108483155 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.03D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.82D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996320 0.002559 -0.002640 -0.085627 Ang= 9.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47258883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3223 1290. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2351. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2589 1117. Error on total polarization charges = 0.02367 SCF Done: E(RB3LYP) = -1267.99965106 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131207 -0.000195776 -0.000114121 2 6 -0.000327636 0.000255369 0.000111315 3 1 0.000115318 -0.000053165 0.000021539 4 1 0.000077416 0.000000626 -0.000015054 5 1 0.000048925 -0.000043858 -0.000057323 6 6 0.000098142 -0.000001173 -0.000091321 7 1 -0.000026973 0.000024478 0.000016665 8 1 0.000041912 0.000019447 -0.000015676 9 1 0.000033197 -0.000008521 0.000040576 10 6 -0.000037000 -0.000142567 0.000075563 11 1 0.000001997 0.000027988 -0.000002267 12 1 -0.000011661 0.000004956 -0.000026271 13 1 -0.000054372 -0.000013263 0.000055115 14 7 0.000326933 0.000083901 0.000119174 15 6 0.000529852 0.000203931 0.000212129 16 6 -0.001132061 -0.000194392 0.000310693 17 6 0.000345268 -0.000420771 -0.000105756 18 6 -0.000139586 0.000400884 0.000084714 19 6 0.000046255 -0.000100271 -0.000138824 20 6 -0.000051237 0.000128002 0.000060628 21 6 -0.000049460 -0.000010204 0.000191343 22 6 0.000094408 0.000098059 -0.000341235 23 1 -0.000073583 -0.000204818 0.000179205 24 1 0.000034734 0.000054617 -0.000060599 25 1 0.000004609 -0.000033742 0.000015779 26 1 0.000008136 0.000000629 0.000035509 27 1 0.000015114 -0.000047912 -0.000076928 28 7 0.000265891 0.000506906 -0.001481968 29 6 -0.000893737 -0.000612102 0.000385835 30 6 0.000796605 -0.000661245 -0.000110808 31 6 -0.000450502 -0.000225307 -0.000790247 32 6 0.000024529 0.000490994 0.000701875 33 6 0.000918154 -0.000280062 0.000320450 34 6 -0.001063341 0.000126453 -0.000439156 35 6 -0.000495761 0.000593545 0.000297197 36 1 0.000082638 -0.000212965 0.000329299 37 1 0.000087017 -0.000020183 0.000100153 38 1 -0.000090727 0.000108300 -0.000034174 39 1 0.000046665 -0.000033658 -0.000205706 40 1 0.000074317 -0.000135679 0.000165681 41 1 -0.000197078 -0.000209067 -0.000290980 42 1 0.000196504 0.000041464 -0.000111159 43 6 -0.000385241 0.000734649 0.000215343 44 6 -0.000046707 -0.000218156 0.000777447 45 6 0.000450014 -0.000166482 -0.000129295 46 6 0.000151734 0.000169031 -0.000128213 47 6 0.000201229 -0.000205593 -0.000128766 48 6 -0.000449294 -0.000204605 0.000167219 49 6 0.000459123 0.000499459 0.000215240 50 1 0.000443769 0.000273706 -0.000126875 51 1 0.000056166 0.000019656 0.000019640 52 1 -0.000000004 0.000043990 0.000003910 53 1 0.000017639 0.000062211 -0.000020683 54 1 -0.000227798 0.000296646 0.000096192 55 8 0.000205395 -0.000685898 -0.000032354 56 1 0.000111330 0.000110126 -0.000156895 57 8 -0.000194542 -0.000035626 -0.000119489 58 1 -0.000143842 -0.000002964 0.000026713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481968 RMS 0.000311217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003126327 RMS 0.000357757 Search for a local minimum. Step number 64 out of a maximum of 319 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 58 61 62 63 64 DE= -2.36D-04 DEPred=-2.29D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 2.3784D-01 1.1128D+00 Trust test= 1.03D+00 RLast= 3.71D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 -1 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 ITU= 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 ITU= 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 0 0 0 Eigenvalues --- 0.00082 0.00206 0.00240 0.00337 0.00354 Eigenvalues --- 0.00390 0.00405 0.00829 0.00938 0.01232 Eigenvalues --- 0.01567 0.01727 0.01753 0.01801 0.02006 Eigenvalues --- 0.02137 0.02185 0.02251 0.02265 0.02277 Eigenvalues --- 0.02287 0.02289 0.02291 0.02295 0.02300 Eigenvalues --- 0.02301 0.02302 0.02304 0.02307 0.02307 Eigenvalues --- 0.02309 0.02314 0.02321 0.02326 0.02330 Eigenvalues --- 0.02357 0.02373 0.02433 0.02508 0.03308 Eigenvalues --- 0.03912 0.04607 0.04726 0.05398 0.05456 Eigenvalues --- 0.05527 0.05549 0.05607 0.05667 0.05694 Eigenvalues --- 0.05699 0.05916 0.06491 0.06564 0.06813 Eigenvalues --- 0.07010 0.08625 0.10477 0.13439 0.14904 Eigenvalues --- 0.15343 0.15379 0.15609 0.15768 0.15912 Eigenvalues --- 0.15974 0.15984 0.15994 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16006 0.16012 0.16020 0.16028 0.16044 Eigenvalues --- 0.16050 0.16062 0.16173 0.16295 0.16399 Eigenvalues --- 0.16688 0.18599 0.21202 0.21740 0.21937 Eigenvalues --- 0.22004 0.22014 0.22039 0.22187 0.22696 Eigenvalues --- 0.22969 0.23046 0.23543 0.23684 0.24304 Eigenvalues --- 0.25152 0.25548 0.26023 0.26384 0.27088 Eigenvalues --- 0.28611 0.29303 0.29551 0.29857 0.30103 Eigenvalues --- 0.30538 0.32514 0.33444 0.33887 0.34241 Eigenvalues --- 0.34504 0.35033 0.35051 0.35062 0.35110 Eigenvalues --- 0.35147 0.35185 0.35221 0.35295 0.35415 Eigenvalues --- 0.35718 0.35935 0.35943 0.35960 0.35974 Eigenvalues --- 0.35979 0.35993 0.36005 0.36011 0.36012 Eigenvalues --- 0.36031 0.36069 0.36094 0.36238 0.36610 Eigenvalues --- 0.37278 0.38131 0.40926 0.42137 0.43149 Eigenvalues --- 0.43575 0.43661 0.43829 0.44029 0.44278 Eigenvalues --- 0.45210 0.46291 0.46538 0.47524 0.48084 Eigenvalues --- 0.48113 0.48233 0.48295 0.48455 0.48509 Eigenvalues --- 0.48772 0.49321 0.50402 0.59442 0.70047 Eigenvalues --- 0.76413 0.93211 0.95641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 RFO step: Lambda=-2.45287194D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.93927 -0.89233 -0.04693 Iteration 1 RMS(Cart)= 0.10947130 RMS(Int)= 0.00265543 Iteration 2 RMS(Cart)= 0.00484504 RMS(Int)= 0.00003844 Iteration 3 RMS(Cart)= 0.00001388 RMS(Int)= 0.00003794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90161 0.00006 0.00046 0.00035 0.00081 2.90242 R2 2.89929 -0.00013 -0.00021 0.00011 -0.00010 2.89918 R3 2.90515 -0.00019 -0.00038 -0.00022 -0.00060 2.90455 R4 2.80638 -0.00015 0.00018 -0.00031 -0.00012 2.80625 R5 2.05733 0.00012 -0.00018 0.00073 0.00056 2.05789 R6 2.06423 -0.00003 0.00027 -0.00024 0.00003 2.06426 R7 2.06339 -0.00002 -0.00039 0.00008 -0.00031 2.06308 R8 2.06535 -0.00001 0.00006 -0.00000 0.00006 2.06541 R9 2.06473 -0.00004 -0.00017 0.00020 0.00003 2.06476 R10 2.06145 -0.00001 0.00015 -0.00004 0.00011 2.06156 R11 2.06431 0.00000 -0.00006 0.00006 -0.00000 2.06431 R12 2.06417 0.00000 0.00006 0.00013 0.00019 2.06436 R13 2.05893 -0.00005 0.00000 -0.00036 -0.00035 2.05858 R14 2.53356 -0.00027 -0.00035 0.00003 -0.00032 2.53324 R15 1.92371 0.00008 0.00106 -0.00001 0.00105 1.92476 R16 2.93653 0.00007 -0.00183 0.00048 -0.00135 2.93518 R17 2.32914 -0.00021 0.00137 -0.00003 0.00134 2.33049 R18 2.89172 0.00020 0.00029 0.00077 0.00106 2.89278 R19 2.81016 -0.00027 -0.00114 -0.00186 -0.00300 2.80715 R20 2.05892 0.00001 0.00076 -0.00044 0.00032 2.05924 R21 2.63329 0.00026 -0.00249 0.00119 -0.00129 2.63200 R22 2.64169 0.00005 0.00143 0.00018 0.00161 2.64330 R23 2.63278 0.00002 0.00095 0.00023 0.00118 2.63396 R24 2.04511 -0.00008 -0.00001 -0.00027 -0.00029 2.04482 R25 2.62691 -0.00010 -0.00079 0.00015 -0.00064 2.62627 R26 2.04766 -0.00002 -0.00003 0.00007 0.00003 2.04769 R27 2.63183 0.00003 0.00106 -0.00004 0.00101 2.63285 R28 2.04727 -0.00001 0.00002 0.00010 0.00012 2.04739 R29 2.62668 -0.00013 -0.00110 0.00020 -0.00090 2.62578 R30 2.04770 -0.00001 0.00000 0.00010 0.00011 2.04781 R31 2.04697 0.00027 -0.00060 0.00109 0.00048 2.04745 R32 2.78701 0.00046 -0.00024 0.00417 0.00393 2.79094 R33 2.56930 -0.00127 0.00208 0.00018 0.00225 2.57156 R34 2.86489 0.00017 -0.00401 0.00252 -0.00149 2.86340 R35 2.05324 0.00023 0.00052 -0.00274 -0.00222 2.05102 R36 2.06367 0.00018 0.00082 -0.00002 0.00080 2.06447 R37 2.63649 -0.00027 -0.00345 0.00037 -0.00308 2.63341 R38 2.63761 0.00094 0.00202 0.00211 0.00413 2.64174 R39 2.63047 0.00062 0.00224 0.00108 0.00332 2.63379 R40 2.04943 0.00003 0.00005 0.00036 0.00042 2.04985 R41 2.62884 -0.00009 -0.00239 0.00021 -0.00218 2.62666 R42 2.04762 -0.00003 0.00003 0.00002 0.00005 2.04767 R43 2.63112 0.00082 0.00271 0.00128 0.00399 2.63511 R44 2.04742 0.00000 0.00004 0.00012 0.00016 2.04758 R45 2.62719 -0.00006 -0.00330 0.00058 -0.00273 2.62447 R46 2.04765 -0.00002 -0.00002 0.00009 0.00006 2.04772 R47 2.04911 -0.00020 0.00103 -0.00075 0.00029 2.04940 R48 2.84210 -0.00088 -0.00442 0.00071 -0.00371 2.83840 R49 2.34020 -0.00054 0.00150 -0.00088 0.00062 2.34082 R50 2.64011 -0.00050 0.00158 -0.00087 0.00070 2.64081 R51 2.63894 -0.00045 0.00125 -0.00060 0.00065 2.63959 R52 2.62711 -0.00015 -0.00205 0.00022 -0.00183 2.62528 R53 2.04581 0.00037 -0.00014 0.00042 0.00029 2.04610 R54 2.63130 0.00026 0.00108 0.00062 0.00171 2.63300 R55 2.04706 -0.00002 -0.00006 0.00006 0.00000 2.04706 R56 2.63059 -0.00015 -0.00016 -0.00017 -0.00033 2.63025 R57 2.04721 -0.00003 -0.00004 0.00003 -0.00001 2.04720 R58 2.62844 0.00024 -0.00070 0.00105 0.00035 2.62879 R59 2.04697 -0.00001 -0.00003 0.00008 0.00004 2.04701 R60 2.04638 0.00043 -0.00106 0.00160 0.00053 2.04692 A1 1.91346 -0.00003 -0.00008 0.00012 0.00004 1.91350 A2 1.93165 -0.00003 -0.00033 -0.00016 -0.00049 1.93116 A3 1.92527 0.00009 0.00185 -0.00217 -0.00032 1.92495 A4 1.91493 0.00001 -0.00044 0.00060 0.00016 1.91509 A5 1.85104 -0.00001 0.00010 -0.00029 -0.00019 1.85085 A6 1.92585 -0.00004 -0.00109 0.00191 0.00081 1.92667 A7 1.94027 -0.00003 -0.00047 0.00020 -0.00027 1.94000 A8 1.91253 0.00004 0.00057 0.00004 0.00061 1.91313 A9 1.93038 -0.00007 -0.00002 -0.00048 -0.00050 1.92988 A10 1.89512 -0.00000 -0.00017 0.00006 -0.00011 1.89501 A11 1.89597 0.00000 0.00063 -0.00139 -0.00076 1.89521 A12 1.88847 0.00006 -0.00055 0.00162 0.00106 1.88953 A13 1.93852 0.00007 0.00000 0.00066 0.00066 1.93918 A14 1.93831 -0.00004 -0.00085 0.00029 -0.00055 1.93776 A15 1.91844 -0.00006 0.00049 -0.00066 -0.00018 1.91826 A16 1.89355 -0.00000 0.00015 -0.00003 0.00012 1.89367 A17 1.88541 0.00001 -0.00008 0.00011 0.00003 1.88544 A18 1.88805 0.00003 0.00032 -0.00040 -0.00008 1.88796 A19 1.93075 0.00005 0.00020 0.00036 0.00056 1.93131 A20 1.91668 0.00002 -0.00014 -0.00028 -0.00041 1.91627 A21 1.93719 -0.00008 -0.00053 0.00032 -0.00021 1.93698 A22 1.88705 -0.00003 -0.00021 -0.00029 -0.00050 1.88654 A23 1.89780 0.00003 -0.00009 0.00045 0.00036 1.89816 A24 1.89324 0.00002 0.00079 -0.00060 0.00019 1.89343 A25 2.21151 -0.00005 0.00003 0.00140 0.00122 2.21273 A26 2.05921 -0.00008 -0.00068 -0.00010 -0.00098 2.05823 A27 2.00732 0.00012 -0.00202 0.00060 -0.00162 2.00570 A28 2.04124 0.00018 0.00163 -0.00311 -0.00148 2.03976 A29 2.18384 -0.00017 -0.00109 0.00114 0.00005 2.18389 A30 2.05790 -0.00001 -0.00052 0.00193 0.00141 2.05931 A31 1.98213 -0.00010 -0.00475 0.00472 -0.00002 1.98211 A32 2.02898 0.00063 0.00972 -0.00471 0.00500 2.03399 A33 1.77960 -0.00030 0.00244 -0.00218 0.00025 1.77985 A34 1.96977 -0.00026 -0.00434 0.00140 -0.00293 1.96683 A35 1.85803 -0.00001 -0.00099 -0.00091 -0.00191 1.85612 A36 1.81660 -0.00003 -0.00200 0.00118 -0.00085 1.81575 A37 2.13766 -0.00022 0.00419 -0.00215 0.00202 2.13968 A38 2.07566 0.00016 -0.00479 0.00193 -0.00289 2.07278 A39 2.06769 0.00006 0.00124 -0.00015 0.00108 2.06877 A40 2.10735 -0.00010 -0.00050 -0.00016 -0.00065 2.10670 A41 2.09978 0.00010 -0.00050 0.00074 0.00023 2.10001 A42 2.07605 -0.00000 0.00101 -0.00060 0.00041 2.07645 A43 2.10066 -0.00001 -0.00026 0.00007 -0.00020 2.10046 A44 2.08572 -0.00002 0.00042 -0.00039 0.00003 2.08575 A45 2.09680 0.00003 -0.00016 0.00032 0.00017 2.09696 A46 2.08286 0.00009 0.00068 0.00002 0.00070 2.08356 A47 2.10018 -0.00000 -0.00095 0.00070 -0.00025 2.09993 A48 2.10015 -0.00008 0.00027 -0.00072 -0.00045 2.09970 A49 2.09725 0.00004 -0.00057 0.00024 -0.00032 2.09693 A50 2.09818 -0.00010 0.00026 -0.00086 -0.00060 2.09758 A51 2.08773 0.00006 0.00030 0.00063 0.00092 2.08866 A52 2.11044 -0.00008 -0.00058 -0.00005 -0.00062 2.10982 A53 2.09367 -0.00002 -0.00095 -0.00016 -0.00112 2.09256 A54 2.07907 0.00010 0.00154 0.00020 0.00174 2.08081 A55 2.01264 0.00091 -0.00463 0.00503 0.00008 2.01272 A56 2.10936 0.00172 0.00200 -0.00028 0.00141 2.11077 A57 2.16094 -0.00263 0.00341 -0.00444 -0.00135 2.15959 A58 1.99225 0.00033 -0.00622 0.00154 -0.00469 1.98756 A59 1.88108 -0.00019 0.00104 -0.00033 0.00073 1.88181 A60 1.90039 -0.00027 0.00028 -0.00133 -0.00107 1.89932 A61 1.90417 0.00012 0.00707 -0.00426 0.00281 1.90698 A62 1.91041 -0.00005 -0.00133 0.00244 0.00109 1.91150 A63 1.87169 0.00004 -0.00050 0.00196 0.00146 1.87315 A64 2.09683 -0.00011 0.00873 -0.00213 0.00658 2.10341 A65 2.11009 0.00022 -0.00993 0.00375 -0.00619 2.10390 A66 2.07513 -0.00010 0.00111 -0.00117 -0.00006 2.07507 A67 2.10645 0.00009 -0.00108 0.00093 -0.00016 2.10629 A68 2.08603 0.00010 0.00101 0.00030 0.00131 2.08734 A69 2.09070 -0.00018 0.00007 -0.00123 -0.00115 2.08955 A70 2.09439 0.00006 0.00029 -0.00009 0.00020 2.09459 A71 2.09322 -0.00023 0.00016 -0.00125 -0.00108 2.09214 A72 2.09557 0.00017 -0.00046 0.00135 0.00089 2.09645 A73 2.08885 -0.00002 0.00037 -0.00006 0.00030 2.08916 A74 2.09644 0.00012 -0.00040 0.00095 0.00055 2.09699 A75 2.09790 -0.00011 0.00003 -0.00089 -0.00086 2.09704 A76 2.09763 -0.00011 -0.00085 -0.00008 -0.00093 2.09670 A77 2.09607 -0.00007 0.00051 -0.00094 -0.00044 2.09563 A78 2.08948 0.00018 0.00035 0.00102 0.00137 2.09085 A79 2.10390 0.00008 0.00016 0.00050 0.00066 2.10456 A80 2.09176 0.00009 -0.00177 0.00163 -0.00014 2.09161 A81 2.08752 -0.00017 0.00161 -0.00211 -0.00050 2.08701 A82 2.09831 -0.00313 0.00501 -0.00395 0.00103 2.09934 A83 2.12092 0.00183 -0.00305 0.00271 -0.00037 2.12055 A84 2.06393 0.00130 -0.00198 0.00116 -0.00085 2.06307 A85 2.06794 0.00079 -0.00100 -0.00091 -0.00192 2.06602 A86 2.12627 -0.00137 0.00304 -0.00040 0.00263 2.12890 A87 2.08458 0.00060 -0.00238 0.00131 -0.00108 2.08350 A88 2.09922 -0.00036 0.00167 -0.00104 0.00062 2.09984 A89 2.08647 0.00029 -0.00279 0.00048 -0.00231 2.08416 A90 2.09749 0.00007 0.00112 0.00057 0.00168 2.09917 A91 2.09555 0.00011 -0.00026 0.00035 0.00009 2.09563 A92 2.09092 -0.00012 0.00019 -0.00033 -0.00014 2.09078 A93 2.09669 0.00001 0.00006 -0.00001 0.00004 2.09674 A94 2.09199 -0.00000 -0.00026 0.00028 0.00002 2.09201 A95 2.09616 -0.00003 0.00054 -0.00045 0.00009 2.09625 A96 2.09503 0.00003 -0.00028 0.00016 -0.00012 2.09491 A97 2.09741 -0.00015 0.00004 -0.00076 -0.00073 2.09668 A98 2.09663 0.00013 -0.00013 0.00080 0.00067 2.09730 A99 2.08915 0.00003 0.00009 -0.00004 0.00006 2.08920 A100 2.09727 -0.00019 0.00115 -0.00019 0.00096 2.09823 A101 2.09898 -0.00024 -0.00077 -0.00088 -0.00165 2.09734 A102 2.08684 0.00043 -0.00039 0.00101 0.00061 2.08744 D1 3.13166 -0.00002 0.00146 0.00009 0.00155 3.13321 D2 -1.05663 -0.00001 0.00132 0.00032 0.00164 -1.05499 D3 1.02384 0.00004 0.00098 0.00204 0.00303 1.02687 D4 -1.03683 -0.00004 0.00065 0.00081 0.00146 -1.03536 D5 1.05807 -0.00003 0.00051 0.00104 0.00155 1.05962 D6 3.13854 0.00002 0.00017 0.00276 0.00294 3.14148 D7 1.09951 -0.00004 0.00031 0.00164 0.00194 1.10145 D8 -3.08877 -0.00004 0.00016 0.00187 0.00203 -3.08674 D9 -1.00831 0.00002 -0.00017 0.00359 0.00342 -1.00489 D10 -3.12427 -0.00006 -0.00981 0.00872 -0.00108 -3.12535 D11 -1.01532 -0.00004 -0.01019 0.00933 -0.00086 -1.01618 D12 1.07338 -0.00007 -0.01002 0.00859 -0.00143 1.07195 D13 1.03416 -0.00001 -0.00907 0.00846 -0.00060 1.03356 D14 -3.14008 0.00000 -0.00945 0.00908 -0.00038 -3.14046 D15 -1.05138 -0.00003 -0.00928 0.00833 -0.00095 -1.05233 D16 -1.04579 0.00003 -0.00760 0.00605 -0.00154 -1.04733 D17 1.06316 0.00005 -0.00798 0.00666 -0.00132 1.06184 D18 -3.13133 0.00002 -0.00781 0.00592 -0.00189 -3.13322 D19 -3.11178 0.00003 0.01012 -0.00807 0.00206 -3.10973 D20 -1.03022 0.00003 0.00990 -0.00837 0.00152 -1.02870 D21 1.06309 0.00002 0.01045 -0.00909 0.00136 1.06444 D22 -0.99795 -0.00001 0.00952 -0.00763 0.00190 -0.99605 D23 1.08361 -0.00001 0.00930 -0.00793 0.00136 1.08497 D24 -3.10627 -0.00003 0.00985 -0.00865 0.00120 -3.10507 D25 1.03541 -0.00004 0.00875 -0.00651 0.00223 1.03764 D26 3.11697 -0.00004 0.00852 -0.00682 0.00170 3.11867 D27 -1.07291 -0.00005 0.00908 -0.00754 0.00154 -1.07137 D28 -1.04396 -0.00008 -0.00214 -0.00412 -0.00627 -1.05022 D29 2.21246 -0.00003 0.03355 -0.02527 0.00828 2.22074 D30 -3.11465 -0.00009 -0.00308 -0.00295 -0.00604 -3.12069 D31 0.14177 -0.00004 0.03261 -0.02410 0.00851 0.15027 D32 1.09578 -0.00008 -0.00204 -0.00451 -0.00655 1.08923 D33 -1.93099 -0.00003 0.03365 -0.02566 0.00800 -1.92299 D34 -3.11881 0.00009 0.02000 -0.01158 0.00841 -3.11040 D35 0.00023 0.00002 0.02133 -0.01399 0.00733 0.00756 D36 -0.08909 0.00004 -0.01473 0.00899 -0.00573 -0.09482 D37 3.02994 -0.00003 -0.01340 0.00657 -0.00681 3.02313 D38 1.46164 0.00010 0.03300 -0.01834 0.01466 1.47630 D39 -0.86748 -0.00007 0.03447 -0.02062 0.01386 -0.85362 D40 -2.83007 -0.00013 0.03120 -0.01864 0.01255 -2.81752 D41 -1.65907 0.00017 0.03177 -0.01610 0.01567 -1.64340 D42 2.29500 -0.00000 0.03324 -0.01838 0.01487 2.30987 D43 0.33240 -0.00006 0.02997 -0.01640 0.01356 0.34596 D44 0.02701 -0.00035 -0.09509 0.04090 -0.05419 -0.02718 D45 3.09671 -0.00033 -0.08518 0.03477 -0.05041 3.04630 D46 2.38391 0.00023 -0.08989 0.04014 -0.04975 2.33416 D47 -0.82957 0.00025 -0.07998 0.03402 -0.04596 -0.87553 D48 -1.91708 0.00006 -0.09509 0.04173 -0.05336 -1.97044 D49 1.15262 0.00008 -0.08517 0.03560 -0.04957 1.10305 D50 -1.77950 0.00017 0.03020 0.01812 0.04830 -1.73120 D51 1.38472 0.00040 0.00691 0.00379 0.01070 1.39543 D52 2.16900 -0.00007 0.03191 0.01433 0.04624 2.21524 D53 -0.94996 0.00016 0.00862 0.00001 0.00864 -0.94132 D54 0.16173 0.00008 0.03633 0.01406 0.05038 0.21211 D55 -2.95723 0.00031 0.01304 -0.00026 0.01278 -2.94445 D56 3.08340 0.00000 0.00788 -0.00384 0.00407 3.08747 D57 -0.06322 0.00001 0.00940 -0.00694 0.00249 -0.06073 D58 0.01338 -0.00002 -0.00172 0.00218 0.00045 0.01383 D59 -3.13324 -0.00001 -0.00020 -0.00092 -0.00113 -3.13436 D60 -3.09011 0.00001 -0.00848 0.00460 -0.00385 -3.09397 D61 0.05116 0.00003 -0.00904 0.00440 -0.00461 0.04655 D62 -0.01750 0.00002 0.00119 -0.00137 -0.00018 -0.01768 D63 3.12377 0.00004 0.00063 -0.00156 -0.00094 3.12284 D64 -0.00156 0.00001 0.00153 -0.00185 -0.00032 -0.00187 D65 3.13581 0.00001 0.00126 -0.00141 -0.00015 3.13565 D66 -3.13819 0.00000 0.00003 0.00120 0.00124 -3.13695 D67 -0.00083 0.00001 -0.00024 0.00164 0.00140 0.00057 D68 -0.00646 0.00000 -0.00075 0.00066 -0.00010 -0.00656 D69 3.13777 0.00000 -0.00129 0.00140 0.00010 3.13788 D70 3.13939 -0.00000 -0.00048 0.00022 -0.00026 3.13913 D71 0.00043 -0.00000 -0.00102 0.00096 -0.00006 0.00038 D72 0.00238 -0.00000 0.00022 0.00015 0.00037 0.00275 D73 -3.13395 0.00000 0.00187 -0.00067 0.00121 -3.13275 D74 3.14134 -0.00000 0.00076 -0.00059 0.00017 3.14151 D75 0.00500 0.00000 0.00241 -0.00141 0.00100 0.00601 D76 0.00978 -0.00001 -0.00047 0.00022 -0.00024 0.00953 D77 -3.13150 -0.00003 0.00009 0.00041 0.00051 -3.13099 D78 -3.13704 -0.00001 -0.00211 0.00103 -0.00108 -3.13812 D79 0.00486 -0.00003 -0.00156 0.00123 -0.00032 0.00454 D80 1.10944 0.00013 0.01016 -0.00942 0.00077 1.11021 D81 -3.05569 0.00036 0.01590 -0.01409 0.00183 -3.05386 D82 -1.03083 0.00017 0.01602 -0.01265 0.00339 -1.02745 D83 -2.05554 -0.00005 0.03417 0.00544 0.03959 -2.01594 D84 0.06251 0.00018 0.03990 0.00078 0.04066 0.10317 D85 2.08738 -0.00001 0.04003 0.00221 0.04221 2.12959 D86 2.91991 -0.00009 -0.03054 -0.00739 -0.03789 2.88202 D87 -0.21279 0.00042 -0.02612 0.00262 -0.02347 -0.23626 D88 -0.19705 0.00011 -0.05565 -0.02310 -0.07879 -0.27584 D89 2.95343 0.00062 -0.05123 -0.01310 -0.06436 2.88906 D90 -2.13129 0.00023 0.03761 0.04451 0.08210 -2.04918 D91 1.06202 0.00015 0.03959 0.03434 0.07392 1.13594 D92 2.04667 0.00016 0.03525 0.04700 0.08226 2.12893 D93 -1.04320 0.00009 0.03724 0.03683 0.07407 -0.96913 D94 0.00351 0.00007 0.03256 0.04570 0.07826 0.08177 D95 -3.08636 -0.00000 0.03454 0.03553 0.07007 -3.01629 D96 -3.08779 -0.00018 0.00489 -0.01788 -0.01301 -3.10080 D97 0.05245 -0.00015 0.00332 -0.01787 -0.01457 0.03788 D98 0.00312 -0.00010 0.00263 -0.00777 -0.00514 -0.00202 D99 -3.13983 -0.00007 0.00105 -0.00776 -0.00670 3.13666 D100 3.09066 0.00012 -0.00340 0.01402 0.01060 3.10126 D101 -0.05538 0.00023 -0.00407 0.01952 0.01544 -0.03995 D102 0.00015 0.00005 -0.00166 0.00401 0.00235 0.00250 D103 3.13729 0.00016 -0.00233 0.00950 0.00718 -3.13871 D104 -0.00379 0.00009 -0.00229 0.00668 0.00439 0.00060 D105 3.14047 0.00009 0.00017 0.00277 0.00294 -3.13978 D106 3.13915 0.00005 -0.00071 0.00667 0.00596 -3.13808 D107 0.00024 0.00005 0.00175 0.00275 0.00450 0.00474 D108 0.00117 -0.00002 0.00095 -0.00173 -0.00078 0.00038 D109 -3.14153 0.00001 -0.00004 -0.00185 -0.00188 3.13977 D110 3.14008 -0.00002 -0.00151 0.00218 0.00067 3.14075 D111 -0.00262 0.00001 -0.00250 0.00207 -0.00042 -0.00304 D112 0.00208 -0.00003 0.00001 -0.00199 -0.00199 0.00009 D113 -3.14142 -0.00005 0.00215 -0.00597 -0.00382 3.13794 D114 -3.13841 -0.00007 0.00099 -0.00188 -0.00089 -3.13930 D115 0.00128 -0.00008 0.00314 -0.00586 -0.00272 -0.00145 D116 -0.00275 0.00002 0.00036 0.00083 0.00119 -0.00155 D117 -3.13990 -0.00009 0.00103 -0.00466 -0.00363 3.13966 D118 3.14075 0.00003 -0.00178 0.00480 0.00302 -3.13941 D119 0.00360 -0.00008 -0.00111 -0.00069 -0.00180 0.00180 D120 2.13582 0.00051 0.10707 0.05360 0.16068 2.29650 D121 -1.10711 0.00066 0.10280 0.05366 0.15646 -0.95065 D122 -1.01437 0.00003 0.10279 0.04393 0.14672 -0.86765 D123 2.02588 0.00017 0.09852 0.04398 0.14250 2.16838 D124 3.06620 -0.00005 -0.00359 0.00250 -0.00108 3.06512 D125 -0.07955 0.00003 -0.00817 0.00402 -0.00413 -0.08368 D126 0.02346 -0.00007 0.00026 0.00255 0.00281 0.02627 D127 -3.12228 0.00000 -0.00432 0.00407 -0.00025 -3.12253 D128 -3.04203 -0.00012 0.00635 -0.00130 0.00506 -3.03697 D129 0.08525 -0.00008 0.00538 -0.00589 -0.00050 0.08474 D130 -0.00272 0.00004 0.00212 -0.00138 0.00075 -0.00197 D131 3.12456 0.00008 0.00115 -0.00596 -0.00481 3.11974 D132 -0.02547 0.00006 -0.00277 -0.00102 -0.00379 -0.02926 D133 3.12375 0.00005 -0.00167 -0.00150 -0.00317 3.12058 D134 3.12030 -0.00002 0.00183 -0.00255 -0.00070 3.11960 D135 -0.01366 -0.00003 0.00294 -0.00303 -0.00008 -0.01375 D136 0.00658 -0.00001 0.00288 -0.00168 0.00119 0.00778 D137 -3.13108 -0.00002 0.00171 0.00041 0.00211 -3.12897 D138 3.14052 0.00000 0.00177 -0.00120 0.00057 3.14110 D139 0.00286 -0.00001 0.00060 0.00089 0.00150 0.00435 D140 0.01415 -0.00002 -0.00052 0.00286 0.00234 0.01649 D141 -3.12840 -0.00004 -0.00093 0.00310 0.00217 -3.12623 D142 -3.13136 -0.00001 0.00065 0.00077 0.00142 -3.12994 D143 0.00927 -0.00002 0.00024 0.00101 0.00125 0.01052 D144 -0.01605 0.00001 -0.00198 -0.00133 -0.00331 -0.01937 D145 3.13976 -0.00003 -0.00101 0.00324 0.00224 -3.14119 D146 3.12649 0.00002 -0.00157 -0.00157 -0.00314 3.12335 D147 -0.00088 -0.00001 -0.00060 0.00301 0.00241 0.00153 Item Value Threshold Converged? Maximum Force 0.003126 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.614027 0.001800 NO RMS Displacement 0.110614 0.001200 NO Predicted change in Energy=-1.406725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.916261 -0.223286 2.049948 2 6 0 -3.599141 1.117752 1.742931 3 1 0 -4.021937 1.122789 0.739381 4 1 0 -4.404060 1.292134 2.460526 5 1 0 -2.884816 1.939395 1.823732 6 6 0 -2.323673 -0.188102 3.464627 7 1 0 -1.816635 -1.126687 3.702417 8 1 0 -1.606422 0.629509 3.568975 9 1 0 -3.118573 -0.038887 4.196746 10 6 0 -3.920563 -1.381312 1.936825 11 1 0 -3.442872 -2.331448 2.186550 12 1 0 -4.746996 -1.223660 2.633621 13 1 0 -4.327019 -1.448001 0.928343 14 7 0 -1.770640 -0.440284 1.130327 15 6 0 -1.818235 -0.515875 -0.207224 16 6 0 -0.478493 -0.792461 -0.942827 17 6 0 -0.123859 -2.279036 -1.030299 18 6 0 -0.919694 -3.274548 -0.468621 19 6 0 -0.593384 -4.620386 -0.626778 20 6 0 0.533545 -4.989179 -1.351667 21 6 0 1.330425 -4.001087 -1.925933 22 6 0 1.000144 -2.660403 -1.770393 23 1 0 1.624791 -1.904809 -2.231682 24 1 0 2.207508 -4.274294 -2.500724 25 1 0 0.788633 -6.035324 -1.471390 26 1 0 -1.223212 -5.378671 -0.176784 27 1 0 -1.799736 -3.012362 0.103797 28 7 0 0.680001 0.050968 -0.551452 29 6 0 0.968132 1.185549 -1.451975 30 6 0 -0.139951 2.217273 -1.512595 31 6 0 -0.808663 2.468015 -2.709219 32 6 0 -1.795057 3.450089 -2.780418 33 6 0 -2.120420 4.191835 -1.650831 34 6 0 -1.455620 3.948554 -0.449451 35 6 0 -0.472852 2.969551 -0.382326 36 1 0 0.039734 2.789087 0.556192 37 1 0 -1.702104 4.525571 0.434007 38 1 0 -2.885725 4.957023 -1.704090 39 1 0 -2.307907 3.632956 -3.717273 40 1 0 -0.556187 1.894176 -3.594439 41 1 0 1.880916 1.660341 -1.106454 42 1 0 1.162189 0.798889 -2.455137 43 6 0 1.393759 -0.219952 0.575026 44 6 0 2.739535 0.411753 0.789229 45 6 0 3.002199 1.012818 2.023170 46 6 0 4.262591 1.528590 2.297707 47 6 0 5.282791 1.417685 1.355237 48 6 0 5.034029 0.797303 0.134358 49 6 0 3.764791 0.306070 -0.153509 50 1 0 3.580819 -0.175542 -1.106131 51 1 0 5.827313 0.695717 -0.596237 52 1 0 6.269034 1.809276 1.573380 53 1 0 4.451470 2.010163 3.249473 54 1 0 2.212686 1.079096 2.761156 55 8 0 0.971804 -1.004831 1.435445 56 1 0 -0.707804 -0.471555 -1.958648 57 8 0 -2.840627 -0.406858 -0.888190 58 1 0 -0.864484 -0.659410 1.540553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1577063 0.1449236 0.1096393 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2949.5818305567 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.29D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.88D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996590 0.003093 -0.005178 -0.082289 Ang= 9.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46689075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3246 2556. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2003. Iteration 1 A^-1*A deviation from orthogonality is 6.96D-14 for 2453 2427. Error on total polarization charges = 0.02351 SCF Done: E(RB3LYP) = -1267.99968082 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134493 -0.000233960 0.000155013 2 6 -0.000202104 0.000134243 -0.000063802 3 1 -0.000035276 -0.000043970 -0.000067297 4 1 0.000043488 -0.000012158 -0.000056331 5 1 0.000013322 0.000015718 -0.000010041 6 6 0.000023377 0.000031302 0.000032503 7 1 0.000021272 0.000026491 0.000031086 8 1 0.000009090 0.000025712 -0.000041981 9 1 0.000043125 -0.000040743 0.000012458 10 6 -0.000128295 -0.000013470 0.000018819 11 1 0.000024325 0.000000766 -0.000015039 12 1 0.000027702 -0.000035725 -0.000042094 13 1 0.000033594 0.000009461 0.000009521 14 7 -0.000108117 -0.000140688 -0.000324152 15 6 0.001009359 0.000906992 0.000328670 16 6 -0.000437123 -0.000317307 0.000149611 17 6 0.000384659 -0.000561449 0.000344098 18 6 -0.000063846 0.000330389 -0.000574423 19 6 -0.000010835 0.000053126 0.000250645 20 6 -0.000023071 -0.000117126 0.000027848 21 6 -0.000019941 0.000126302 -0.000128696 22 6 -0.000124315 0.000478841 0.000171226 23 1 0.000067057 -0.000019413 -0.000042936 24 1 0.000000446 0.000062447 -0.000004563 25 1 0.000020993 -0.000037828 0.000046875 26 1 0.000009374 -0.000014799 0.000033099 27 1 0.000010336 -0.000004752 -0.000078027 28 7 -0.000197522 -0.000121015 -0.000494145 29 6 0.000121045 -0.000146299 -0.000315177 30 6 -0.000927677 -0.000122203 0.000563936 31 6 0.000435723 -0.000009840 0.000225582 32 6 0.000185774 -0.000203271 -0.000202279 33 6 -0.000408823 0.000056516 0.000082336 34 6 0.000290156 0.000172815 0.000526451 35 6 0.000109882 -0.000143918 -0.000348845 36 1 0.000219882 -0.000061941 0.000068220 37 1 0.000115248 -0.000000260 0.000048392 38 1 -0.000081057 0.000070244 -0.000080794 39 1 -0.000015846 -0.000085343 -0.000125522 40 1 0.000008473 0.000072101 0.000196661 41 1 -0.000250980 -0.000132148 0.000220252 42 1 -0.000090245 0.000136123 -0.000032466 43 6 -0.000824164 0.000670395 -0.000259988 44 6 0.000161872 -0.000482016 0.000384444 45 6 0.000696167 0.000288743 0.000461368 46 6 0.000025090 -0.000442693 -0.000148196 47 6 0.000040941 0.000228328 -0.000029893 48 6 -0.000118474 -0.000018156 0.000158635 49 6 0.000046112 0.000117585 -0.000322761 50 1 -0.000138735 -0.000124535 -0.000067847 51 1 -0.000001331 0.000035482 0.000042761 52 1 -0.000025528 0.000046688 0.000024492 53 1 0.000004989 -0.000017995 -0.000063242 54 1 -0.000128606 0.000049229 -0.000105582 55 8 0.000787793 -0.000244418 0.000014789 56 1 0.000140429 0.000146780 -0.000337204 57 8 -0.000881310 -0.000462114 -0.000473295 58 1 -0.000022365 0.000118734 0.000226827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009359 RMS 0.000263446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001752202 RMS 0.000241253 Search for a local minimum. Step number 65 out of a maximum of 319 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 64 65 DE= -2.98D-05 DEPred=-1.41D-04 R= 2.12D-01 Trust test= 2.12D-01 RLast= 4.14D-01 DXMaxT set to 2.38D-01 ITU= 0 1 1 1 -1 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 ITU= -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 ITU= 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 0 0 0 Eigenvalues --- 0.00148 0.00209 0.00294 0.00348 0.00358 Eigenvalues --- 0.00393 0.00408 0.00815 0.00921 0.01231 Eigenvalues --- 0.01561 0.01726 0.01753 0.01823 0.02005 Eigenvalues --- 0.02123 0.02186 0.02244 0.02267 0.02277 Eigenvalues --- 0.02288 0.02291 0.02293 0.02295 0.02300 Eigenvalues --- 0.02301 0.02303 0.02304 0.02307 0.02307 Eigenvalues --- 0.02310 0.02314 0.02317 0.02326 0.02330 Eigenvalues --- 0.02356 0.02366 0.02433 0.02527 0.03302 Eigenvalues --- 0.03903 0.04603 0.04727 0.05403 0.05455 Eigenvalues --- 0.05529 0.05547 0.05611 0.05668 0.05696 Eigenvalues --- 0.05697 0.05907 0.06514 0.06591 0.06839 Eigenvalues --- 0.06938 0.08590 0.10463 0.13407 0.14878 Eigenvalues --- 0.15269 0.15393 0.15623 0.15771 0.15919 Eigenvalues --- 0.15974 0.15984 0.15994 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16007 0.16012 0.16024 0.16025 0.16041 Eigenvalues --- 0.16056 0.16066 0.16170 0.16294 0.16396 Eigenvalues --- 0.16688 0.18977 0.21205 0.21751 0.21943 Eigenvalues --- 0.22004 0.22015 0.22041 0.22187 0.22705 Eigenvalues --- 0.22983 0.23140 0.23608 0.23670 0.24304 Eigenvalues --- 0.25156 0.25451 0.26090 0.26414 0.27151 Eigenvalues --- 0.28848 0.29352 0.29552 0.29872 0.30167 Eigenvalues --- 0.30844 0.32373 0.33232 0.33856 0.34240 Eigenvalues --- 0.34496 0.35016 0.35045 0.35060 0.35102 Eigenvalues --- 0.35147 0.35185 0.35221 0.35292 0.35408 Eigenvalues --- 0.35686 0.35935 0.35948 0.35960 0.35975 Eigenvalues --- 0.35980 0.35993 0.36005 0.36011 0.36012 Eigenvalues --- 0.36031 0.36069 0.36073 0.36221 0.36621 Eigenvalues --- 0.37282 0.38108 0.40290 0.42074 0.43152 Eigenvalues --- 0.43575 0.43670 0.43805 0.44029 0.44255 Eigenvalues --- 0.45214 0.45504 0.46453 0.47504 0.48068 Eigenvalues --- 0.48107 0.48201 0.48294 0.48455 0.48508 Eigenvalues --- 0.48723 0.48948 0.50398 0.59246 0.64514 Eigenvalues --- 0.76077 0.93172 0.96102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 RFO step: Lambda=-1.82052359D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39091 0.71573 -0.12145 0.01482 Iteration 1 RMS(Cart)= 0.06040279 RMS(Int)= 0.00091046 Iteration 2 RMS(Cart)= 0.00165505 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90242 -0.00021 -0.00044 -0.00005 -0.00049 2.90193 R2 2.89918 -0.00010 0.00003 -0.00033 -0.00030 2.89888 R3 2.90455 -0.00003 0.00032 -0.00032 -0.00000 2.90455 R4 2.80625 -0.00014 0.00006 -0.00045 -0.00039 2.80586 R5 2.05789 -0.00005 -0.00035 0.00024 -0.00011 2.05778 R6 2.06426 -0.00004 0.00001 -0.00015 -0.00015 2.06411 R7 2.06308 -0.00002 0.00015 -0.00007 0.00008 2.06316 R8 2.06541 -0.00004 -0.00003 -0.00003 -0.00006 2.06534 R9 2.06476 -0.00005 -0.00004 -0.00008 -0.00012 2.06464 R10 2.06156 -0.00005 -0.00005 -0.00008 -0.00013 2.06143 R11 2.06431 0.00001 -0.00001 -0.00001 -0.00002 2.06429 R12 2.06436 -0.00005 -0.00012 -0.00006 -0.00017 2.06419 R13 2.05858 0.00004 0.00021 -0.00005 0.00016 2.05874 R14 2.53324 0.00006 0.00015 -0.00013 0.00002 2.53326 R15 1.92476 -0.00016 -0.00051 -0.00036 -0.00087 1.92389 R16 2.93518 0.00017 0.00063 -0.00002 0.00061 2.93579 R17 2.33049 -0.00109 -0.00070 -0.00062 -0.00132 2.32917 R18 2.89278 -0.00002 -0.00055 0.00072 0.00017 2.89294 R19 2.80715 0.00042 0.00159 -0.00100 0.00060 2.80775 R20 2.05924 -0.00005 -0.00011 0.00004 -0.00008 2.05917 R21 2.63200 0.00055 0.00052 0.00095 0.00147 2.63347 R22 2.64330 -0.00043 -0.00086 -0.00028 -0.00113 2.64216 R23 2.63396 -0.00030 -0.00062 -0.00022 -0.00084 2.63312 R24 2.04482 -0.00004 0.00018 -0.00022 -0.00004 2.04478 R25 2.62627 -0.00005 0.00030 -0.00011 0.00018 2.62645 R26 2.04769 -0.00003 -0.00003 -0.00005 -0.00008 2.04762 R27 2.63285 -0.00020 -0.00051 -0.00020 -0.00071 2.63214 R28 2.04739 -0.00004 -0.00007 -0.00004 -0.00011 2.04727 R29 2.62578 0.00007 0.00042 -0.00005 0.00036 2.62614 R30 2.04781 -0.00005 -0.00007 -0.00007 -0.00013 2.04767 R31 2.04745 -0.00000 -0.00038 0.00056 0.00018 2.04763 R32 2.79094 0.00074 -0.00237 0.00262 0.00025 2.79119 R33 2.57156 -0.00052 -0.00120 -0.00081 -0.00201 2.56955 R34 2.86340 0.00066 0.00041 0.00123 0.00163 2.86504 R35 2.05102 0.00030 0.00141 -0.00017 0.00124 2.05226 R36 2.06447 -0.00013 -0.00039 0.00028 -0.00011 2.06436 R37 2.63341 0.00049 0.00143 -0.00001 0.00142 2.63483 R38 2.64174 -0.00020 -0.00223 0.00148 -0.00076 2.64098 R39 2.63379 -0.00028 -0.00173 0.00091 -0.00082 2.63297 R40 2.04985 -0.00012 -0.00025 -0.00010 -0.00034 2.04951 R41 2.62666 0.00021 0.00101 -0.00008 0.00093 2.62760 R42 2.04767 -0.00006 -0.00003 -0.00011 -0.00014 2.04753 R43 2.63511 -0.00035 -0.00208 0.00117 -0.00091 2.63420 R44 2.04758 -0.00005 -0.00010 -0.00004 -0.00013 2.04744 R45 2.62447 0.00051 0.00124 0.00019 0.00143 2.62590 R46 2.04772 -0.00006 -0.00005 -0.00009 -0.00013 2.04759 R47 2.04940 -0.00023 -0.00008 -0.00051 -0.00059 2.04881 R48 2.83840 0.00003 0.00179 -0.00049 0.00130 2.83970 R49 2.34082 -0.00051 -0.00023 -0.00117 -0.00140 2.33942 R50 2.64081 -0.00035 -0.00027 -0.00116 -0.00143 2.63938 R51 2.63959 0.00005 -0.00028 -0.00032 -0.00060 2.63899 R52 2.62528 0.00017 0.00089 0.00006 0.00096 2.62623 R53 2.04610 0.00007 -0.00018 0.00073 0.00054 2.04664 R54 2.63300 -0.00035 -0.00093 -0.00002 -0.00095 2.63205 R55 2.04706 -0.00003 -0.00001 -0.00004 -0.00005 2.04701 R56 2.63025 -0.00017 0.00017 -0.00029 -0.00012 2.63014 R57 2.04720 -0.00002 -0.00000 -0.00008 -0.00008 2.04711 R58 2.62879 0.00000 -0.00029 0.00039 0.00011 2.62889 R59 2.04701 -0.00004 -0.00003 -0.00003 -0.00006 2.04695 R60 2.04692 -0.00010 -0.00044 0.00078 0.00034 2.04726 A1 1.91350 -0.00008 -0.00008 -0.00015 -0.00023 1.91327 A2 1.93116 0.00001 0.00022 -0.00021 0.00001 1.93116 A3 1.92495 0.00012 0.00056 0.00025 0.00081 1.92576 A4 1.91509 0.00002 -0.00015 -0.00010 -0.00025 1.91483 A5 1.85085 0.00003 0.00012 0.00016 0.00028 1.85113 A6 1.92667 -0.00010 -0.00068 0.00007 -0.00061 1.92605 A7 1.94000 -0.00010 0.00010 -0.00067 -0.00057 1.93942 A8 1.91313 -0.00003 -0.00029 0.00030 0.00000 1.91313 A9 1.92988 0.00003 0.00031 -0.00010 0.00020 1.93008 A10 1.89501 0.00005 0.00005 -0.00000 0.00005 1.89505 A11 1.89521 0.00002 0.00052 -0.00065 -0.00012 1.89509 A12 1.88953 0.00003 -0.00071 0.00118 0.00047 1.89000 A13 1.93918 -0.00002 -0.00040 0.00041 0.00001 1.93919 A14 1.93776 0.00003 0.00023 -0.00006 0.00017 1.93793 A15 1.91826 -0.00005 0.00016 -0.00045 -0.00029 1.91797 A16 1.89367 0.00000 -0.00006 0.00012 0.00006 1.89373 A17 1.88544 0.00002 -0.00003 0.00004 0.00001 1.88545 A18 1.88796 0.00001 0.00009 -0.00006 0.00003 1.88800 A19 1.93131 0.00002 -0.00032 0.00032 0.00000 1.93131 A20 1.91627 0.00004 0.00022 0.00014 0.00036 1.91663 A21 1.93698 -0.00001 0.00002 -0.00016 -0.00014 1.93684 A22 1.88654 -0.00002 0.00030 -0.00031 -0.00000 1.88654 A23 1.89816 -0.00001 -0.00023 0.00010 -0.00012 1.89804 A24 1.89343 -0.00002 0.00001 -0.00010 -0.00009 1.89333 A25 2.21273 -0.00006 -0.00074 0.00008 -0.00068 2.21205 A26 2.05823 -0.00010 0.00048 -0.00113 -0.00067 2.05756 A27 2.00570 0.00016 0.00079 0.00098 0.00175 2.00745 A28 2.03976 -0.00030 0.00108 -0.00077 0.00031 2.04007 A29 2.18389 0.00007 -0.00016 0.00001 -0.00015 2.18374 A30 2.05931 0.00023 -0.00091 0.00073 -0.00018 2.05913 A31 1.98211 -0.00071 -0.00068 -0.00040 -0.00108 1.98103 A32 2.03399 0.00019 -0.00174 0.00021 -0.00153 2.03246 A33 1.77985 0.00021 0.00006 -0.00061 -0.00055 1.77930 A34 1.96683 0.00039 0.00139 0.00137 0.00277 1.96960 A35 1.85612 -0.00019 0.00084 -0.00213 -0.00129 1.85483 A36 1.81575 0.00013 0.00037 0.00116 0.00154 1.81728 A37 2.13968 -0.00007 -0.00086 -0.00122 -0.00208 2.13761 A38 2.07278 0.00022 0.00127 0.00122 0.00250 2.07527 A39 2.06877 -0.00016 -0.00049 0.00002 -0.00048 2.06830 A40 2.10670 0.00006 0.00032 -0.00017 0.00014 2.10684 A41 2.10001 0.00004 -0.00022 0.00044 0.00022 2.10024 A42 2.07645 -0.00010 -0.00010 -0.00026 -0.00036 2.07610 A43 2.10046 -0.00002 0.00009 -0.00001 0.00007 2.10054 A44 2.08575 -0.00001 0.00004 -0.00019 -0.00015 2.08560 A45 2.09696 0.00003 -0.00012 0.00020 0.00008 2.09704 A46 2.08356 -0.00002 -0.00034 0.00015 -0.00019 2.08336 A47 2.09993 0.00006 0.00002 0.00030 0.00032 2.10026 A48 2.09970 -0.00003 0.00032 -0.00045 -0.00013 2.09956 A49 2.09693 0.00009 0.00013 0.00012 0.00026 2.09719 A50 2.09758 -0.00008 0.00039 -0.00064 -0.00024 2.09734 A51 2.08866 -0.00001 -0.00053 0.00051 -0.00001 2.08864 A52 2.10982 0.00004 0.00030 -0.00008 0.00021 2.11003 A53 2.09256 0.00004 0.00056 -0.00028 0.00028 2.09284 A54 2.08081 -0.00008 -0.00086 0.00036 -0.00049 2.08032 A55 2.01272 0.00148 -0.00064 0.00324 0.00264 2.01536 A56 2.11077 -0.00057 -0.00054 0.00141 0.00091 2.11168 A57 2.15959 -0.00091 0.00116 -0.00466 -0.00345 2.15614 A58 1.98756 0.00175 0.00200 0.00206 0.00406 1.99162 A59 1.88181 -0.00043 -0.00035 0.00015 -0.00020 1.88161 A60 1.89932 -0.00057 0.00062 -0.00243 -0.00181 1.89751 A61 1.90698 -0.00063 -0.00064 0.00143 0.00079 1.90777 A62 1.91150 -0.00044 -0.00093 -0.00162 -0.00254 1.90896 A63 1.87315 0.00026 -0.00085 0.00035 -0.00050 1.87265 A64 2.10341 -0.00046 -0.00295 0.00034 -0.00261 2.10080 A65 2.10390 0.00068 0.00258 0.00047 0.00306 2.10696 A66 2.07507 -0.00022 0.00016 -0.00069 -0.00053 2.07454 A67 2.10629 0.00014 -0.00002 0.00041 0.00038 2.10667 A68 2.08734 0.00010 -0.00062 0.00100 0.00038 2.08772 A69 2.08955 -0.00024 0.00065 -0.00141 -0.00076 2.08879 A70 2.09459 0.00002 -0.00008 0.00012 0.00004 2.09463 A71 2.09214 -0.00015 0.00060 -0.00134 -0.00074 2.09140 A72 2.09645 0.00013 -0.00052 0.00122 0.00070 2.09715 A73 2.08916 -0.00002 -0.00015 -0.00008 -0.00023 2.08893 A74 2.09699 0.00010 -0.00033 0.00087 0.00054 2.09753 A75 2.09704 -0.00008 0.00047 -0.00078 -0.00031 2.09673 A76 2.09670 0.00005 0.00047 -0.00023 0.00024 2.09693 A77 2.09563 -0.00013 0.00029 -0.00072 -0.00043 2.09520 A78 2.09085 0.00009 -0.00076 0.00095 0.00019 2.09104 A79 2.10456 0.00004 -0.00038 0.00047 0.00009 2.10465 A80 2.09161 -0.00007 -0.00015 0.00014 -0.00001 2.09161 A81 2.08701 0.00003 0.00052 -0.00061 -0.00008 2.08693 A82 2.09934 -0.00074 -0.00013 -0.00560 -0.00571 2.09363 A83 2.12055 -0.00022 -0.00009 0.00222 0.00215 2.12270 A84 2.06307 0.00096 0.00033 0.00325 0.00360 2.06668 A85 2.06602 -0.00034 0.00098 0.00284 0.00382 2.06984 A86 2.12890 0.00028 -0.00117 -0.00424 -0.00541 2.12348 A87 2.08350 0.00006 0.00039 0.00129 0.00168 2.08517 A88 2.09984 -0.00007 -0.00018 -0.00099 -0.00117 2.09867 A89 2.08416 0.00011 0.00113 0.00156 0.00269 2.08684 A90 2.09917 -0.00003 -0.00095 -0.00055 -0.00150 2.09767 A91 2.09563 0.00006 -0.00008 0.00049 0.00041 2.09604 A92 2.09078 -0.00001 0.00008 -0.00048 -0.00041 2.09038 A93 2.09674 -0.00005 0.00001 -0.00000 0.00000 2.09674 A94 2.09201 0.00002 -0.00006 0.00007 0.00000 2.09202 A95 2.09625 -0.00006 0.00003 -0.00035 -0.00032 2.09594 A96 2.09491 0.00005 0.00003 0.00028 0.00031 2.09522 A97 2.09668 0.00002 0.00047 -0.00028 0.00019 2.09687 A98 2.09730 -0.00001 -0.00041 0.00039 -0.00002 2.09728 A99 2.08920 -0.00001 -0.00006 -0.00011 -0.00017 2.08903 A100 2.09823 -0.00008 -0.00047 -0.00050 -0.00097 2.09726 A101 2.09734 0.00019 0.00094 -0.00067 0.00027 2.09761 A102 2.08744 -0.00011 -0.00043 0.00116 0.00074 2.08818 D1 3.13321 0.00001 -0.00071 -0.00009 -0.00080 3.13241 D2 -1.05499 -0.00001 -0.00077 -0.00033 -0.00110 -1.05609 D3 1.02687 0.00003 -0.00164 0.00124 -0.00040 1.02647 D4 -1.03536 -0.00001 -0.00080 -0.00045 -0.00125 -1.03662 D5 1.05962 -0.00003 -0.00086 -0.00069 -0.00156 1.05806 D6 3.14148 0.00001 -0.00173 0.00088 -0.00085 3.14062 D7 1.10145 -0.00005 -0.00113 -0.00034 -0.00147 1.09998 D8 -3.08674 -0.00007 -0.00120 -0.00058 -0.00178 -3.08852 D9 -1.00489 -0.00003 -0.00207 0.00099 -0.00107 -1.00596 D10 -3.12535 -0.00007 -0.00033 -0.00251 -0.00284 -3.12818 D11 -1.01618 -0.00006 -0.00052 -0.00212 -0.00264 -1.01881 D12 1.07195 -0.00006 -0.00015 -0.00252 -0.00267 1.06928 D13 1.03356 -0.00004 -0.00046 -0.00208 -0.00254 1.03102 D14 -3.14046 -0.00003 -0.00065 -0.00169 -0.00234 3.14039 D15 -1.05233 -0.00003 -0.00028 -0.00209 -0.00237 -1.05470 D16 -1.04733 0.00005 0.00036 -0.00220 -0.00184 -1.04917 D17 1.06184 0.00006 0.00017 -0.00181 -0.00164 1.06020 D18 -3.13322 0.00006 0.00054 -0.00221 -0.00167 -3.13489 D19 -3.10973 0.00004 -0.00024 -0.00207 -0.00231 -3.11203 D20 -1.02870 0.00005 0.00008 -0.00217 -0.00208 -1.03078 D21 1.06444 0.00005 0.00025 -0.00230 -0.00206 1.06239 D22 -0.99605 -0.00004 -0.00029 -0.00246 -0.00275 -0.99880 D23 1.08497 -0.00003 0.00003 -0.00256 -0.00252 1.08245 D24 -3.10507 -0.00003 0.00019 -0.00269 -0.00250 -3.10757 D25 1.03764 -0.00005 -0.00063 -0.00228 -0.00292 1.03472 D26 3.11867 -0.00004 -0.00031 -0.00238 -0.00270 3.11597 D27 -1.07137 -0.00004 -0.00015 -0.00252 -0.00267 -1.07404 D28 -1.05022 -0.00004 0.00374 -0.00289 0.00085 -1.04937 D29 2.22074 -0.00002 -0.00101 -0.00235 -0.00336 2.21738 D30 -3.12069 -0.00003 0.00346 -0.00293 0.00053 -3.12016 D31 0.15027 -0.00001 -0.00129 -0.00239 -0.00368 0.14660 D32 1.08923 -0.00002 0.00394 -0.00294 0.00099 1.09023 D33 -1.92299 0.00000 -0.00081 -0.00240 -0.00321 -1.92620 D34 -3.11040 0.00024 -0.00302 0.00316 0.00014 -3.11026 D35 0.00756 0.00007 -0.00213 0.00149 -0.00064 0.00691 D36 -0.09482 0.00021 0.00159 0.00250 0.00409 -0.09073 D37 3.02313 0.00003 0.00248 0.00083 0.00331 3.02644 D38 1.47630 0.00010 -0.00439 -0.00062 -0.00501 1.47128 D39 -0.85362 0.00007 -0.00394 -0.00253 -0.00647 -0.86009 D40 -2.81752 -0.00030 -0.00366 -0.00363 -0.00730 -2.82482 D41 -1.64340 0.00027 -0.00522 0.00093 -0.00429 -1.64769 D42 2.30987 0.00023 -0.00477 -0.00098 -0.00575 2.30412 D43 0.34596 -0.00014 -0.00449 -0.00208 -0.00657 0.33939 D44 -0.02718 -0.00010 0.02361 -0.00195 0.02165 -0.00553 D45 3.04630 -0.00012 0.02223 -0.00157 0.02066 3.06696 D46 2.33416 -0.00014 0.02174 -0.00063 0.02112 2.35528 D47 -0.87553 -0.00016 0.02036 -0.00024 0.02012 -0.85541 D48 -1.97044 0.00010 0.02338 0.00021 0.02358 -1.94685 D49 1.10305 0.00008 0.02200 0.00059 0.02259 1.12564 D50 -1.73120 -0.00047 -0.02698 0.00041 -0.02661 -1.75781 D51 1.39543 -0.00043 -0.00619 -0.00027 -0.00642 1.38900 D52 2.21524 -0.00001 -0.02562 -0.00069 -0.02635 2.18889 D53 -0.94132 0.00003 -0.00483 -0.00137 -0.00616 -0.94749 D54 0.21211 -0.00004 -0.02749 0.00051 -0.02701 0.18510 D55 -2.94445 -0.00000 -0.00669 -0.00017 -0.00683 -2.95128 D56 3.08747 -0.00002 -0.00179 -0.00056 -0.00235 3.08511 D57 -0.06073 -0.00000 -0.00060 -0.00038 -0.00097 -0.06170 D58 0.01383 -0.00002 -0.00048 -0.00099 -0.00147 0.01236 D59 -3.13436 0.00000 0.00072 -0.00081 -0.00009 -3.13446 D60 -3.09397 0.00002 0.00163 0.00064 0.00227 -3.09170 D61 0.04655 -0.00001 0.00196 0.00088 0.00284 0.04939 D62 -0.01768 0.00001 0.00029 0.00096 0.00124 -0.01644 D63 3.12284 -0.00003 0.00062 0.00120 0.00182 3.12466 D64 -0.00187 0.00002 0.00035 0.00047 0.00082 -0.00105 D65 3.13565 0.00002 0.00027 0.00066 0.00093 3.13658 D66 -3.13695 0.00000 -0.00083 0.00028 -0.00054 -3.13750 D67 0.00057 0.00000 -0.00091 0.00047 -0.00044 0.00014 D68 -0.00656 -0.00001 -0.00002 0.00012 0.00010 -0.00645 D69 3.13788 0.00001 -0.00017 0.00043 0.00025 3.13813 D70 3.13913 -0.00001 0.00006 -0.00007 -0.00001 3.13912 D71 0.00038 0.00001 -0.00009 0.00023 0.00014 0.00052 D72 0.00275 -0.00000 -0.00017 -0.00016 -0.00033 0.00242 D73 -3.13275 0.00002 -0.00051 -0.00003 -0.00054 -3.13329 D74 3.14151 -0.00002 -0.00002 -0.00046 -0.00048 3.14103 D75 0.00601 0.00000 -0.00036 -0.00033 -0.00069 0.00531 D76 0.00953 0.00001 0.00004 -0.00039 -0.00035 0.00919 D77 -3.13099 0.00004 -0.00029 -0.00063 -0.00092 -3.13191 D78 -3.13812 -0.00002 0.00038 -0.00052 -0.00013 -3.13826 D79 0.00454 0.00002 0.00005 -0.00076 -0.00071 0.00383 D80 1.11021 0.00007 -0.00022 0.00795 0.00771 1.11792 D81 -3.05386 0.00009 0.00001 0.01121 0.01121 -3.04265 D82 -1.02745 -0.00014 -0.00085 0.01043 0.00956 -1.01788 D83 -2.01594 0.00003 -0.02169 0.00859 -0.01309 -2.02903 D84 0.10317 0.00006 -0.02145 0.01185 -0.00959 0.09358 D85 2.12959 -0.00018 -0.02232 0.01106 -0.01124 2.11835 D86 2.88202 0.00011 0.02014 0.00080 0.02097 2.90299 D87 -0.23626 0.00011 0.01161 0.00708 0.01871 -0.21754 D88 -0.27584 0.00016 0.04278 0.00014 0.04289 -0.23295 D89 2.88906 0.00017 0.03424 0.00642 0.04063 2.92970 D90 -2.04918 -0.00005 -0.04456 0.01007 -0.03449 -2.08367 D91 1.13594 0.00002 -0.03943 0.00696 -0.03247 1.10347 D92 2.12893 -0.00021 -0.04499 0.00747 -0.03753 2.09140 D93 -0.96913 -0.00014 -0.03986 0.00436 -0.03551 -1.00464 D94 0.08177 0.00009 -0.04306 0.00715 -0.03592 0.04585 D95 -3.01629 0.00017 -0.03793 0.00404 -0.03390 -3.05019 D96 -3.10080 0.00002 0.00837 -0.00615 0.00222 -3.09858 D97 0.03788 0.00001 0.00913 -0.00624 0.00290 0.04078 D98 -0.00202 -0.00003 0.00339 -0.00307 0.00033 -0.00169 D99 3.13666 -0.00004 0.00416 -0.00315 0.00101 3.13766 D100 3.10126 -0.00005 -0.00672 0.00429 -0.00242 3.09884 D101 -0.03995 -0.00002 -0.00972 0.00757 -0.00214 -0.04209 D102 0.00250 0.00003 -0.00158 0.00121 -0.00037 0.00212 D103 -3.13871 0.00006 -0.00457 0.00448 -0.00009 -3.13881 D104 0.00060 -0.00000 -0.00295 0.00264 -0.00031 0.00029 D105 -3.13978 0.00001 -0.00167 0.00243 0.00076 -3.13902 D106 -3.13808 0.00001 -0.00371 0.00272 -0.00099 -3.13906 D107 0.00474 0.00002 -0.00244 0.00251 0.00008 0.00481 D108 0.00038 0.00003 0.00063 -0.00031 0.00032 0.00071 D109 3.13977 0.00004 0.00136 0.00107 0.00243 -3.14098 D110 3.14075 0.00002 -0.00064 -0.00011 -0.00074 3.14001 D111 -0.00304 0.00003 0.00009 0.00127 0.00136 -0.00168 D112 0.00009 -0.00004 0.00117 -0.00153 -0.00037 -0.00028 D113 3.13794 -0.00003 0.00258 -0.00222 0.00036 3.13830 D114 -3.13930 -0.00005 0.00044 -0.00291 -0.00248 3.14141 D115 -0.00145 -0.00003 0.00185 -0.00360 -0.00175 -0.00319 D116 -0.00155 0.00001 -0.00069 0.00108 0.00040 -0.00116 D117 3.13966 -0.00003 0.00230 -0.00219 0.00012 3.13978 D118 -3.13941 -0.00000 -0.00209 0.00176 -0.00033 -3.13974 D119 0.00180 -0.00004 0.00089 -0.00150 -0.00061 0.00119 D120 2.29650 -0.00028 -0.08670 -0.00400 -0.09070 2.20581 D121 -0.95065 -0.00027 -0.08454 -0.00511 -0.08965 -1.04030 D122 -0.86765 -0.00030 -0.07845 -0.01008 -0.08852 -0.95617 D123 2.16838 -0.00028 -0.07629 -0.01119 -0.08748 2.08090 D124 3.06512 -0.00002 0.00033 -0.00221 -0.00188 3.06323 D125 -0.08368 0.00010 0.00187 0.00149 0.00336 -0.08032 D126 0.02627 -0.00005 -0.00167 -0.00078 -0.00246 0.02381 D127 -3.12253 0.00007 -0.00014 0.00292 0.00279 -3.11974 D128 -3.03697 -0.00003 -0.00254 -0.00101 -0.00354 -3.04051 D129 0.08474 -0.00003 0.00081 -0.00181 -0.00100 0.08374 D130 -0.00197 -0.00004 -0.00033 -0.00204 -0.00236 -0.00433 D131 3.11974 -0.00004 0.00302 -0.00285 0.00017 3.11992 D132 -0.02926 0.00009 0.00209 0.00294 0.00502 -0.02423 D133 3.12058 0.00008 0.00182 0.00232 0.00413 3.12471 D134 3.11960 -0.00003 0.00053 -0.00081 -0.00027 3.11933 D135 -0.01375 -0.00004 0.00026 -0.00143 -0.00117 -0.01491 D136 0.00778 -0.00005 -0.00049 -0.00225 -0.00274 0.00503 D137 -3.12897 -0.00004 -0.00117 -0.00132 -0.00249 -3.13146 D138 3.14110 -0.00004 -0.00021 -0.00164 -0.00185 3.13925 D139 0.00435 -0.00003 -0.00089 -0.00070 -0.00159 0.00276 D140 0.01649 -0.00004 -0.00150 -0.00055 -0.00205 0.01444 D141 -3.12623 0.00001 -0.00140 0.00057 -0.00083 -3.12706 D142 -3.12994 -0.00005 -0.00082 -0.00148 -0.00231 -3.13225 D143 0.01052 -0.00000 -0.00072 -0.00036 -0.00109 0.00943 D144 -0.01937 0.00008 0.00191 0.00270 0.00461 -0.01476 D145 -3.14119 0.00008 -0.00143 0.00352 0.00209 -3.13910 D146 3.12335 0.00004 0.00181 0.00159 0.00339 3.12675 D147 0.00153 0.00003 -0.00153 0.00241 0.00088 0.00240 Item Value Threshold Converged? Maximum Force 0.001752 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.386874 0.001800 NO RMS Displacement 0.060626 0.001200 NO Predicted change in Energy=-9.537589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932186 0.077725 2.062094 2 6 0 -3.448235 1.495856 1.777896 3 1 0 -3.863080 1.568547 0.773712 4 1 0 -4.229605 1.752612 2.496653 5 1 0 -2.641037 2.224616 1.874422 6 6 0 -2.344603 0.017421 3.477838 7 1 0 -1.957079 -0.979840 3.700990 8 1 0 -1.533183 0.739324 3.596750 9 1 0 -3.117936 0.250947 4.210913 10 6 0 -4.067819 -0.949299 1.927938 11 1 0 -3.707754 -1.954352 2.159250 12 1 0 -4.870648 -0.707152 2.627936 13 1 0 -4.477654 -0.947835 0.918528 14 7 0 -1.818398 -0.260519 1.140303 15 6 0 -1.871272 -0.306541 -0.198406 16 6 0 -0.572963 -0.730779 -0.938633 17 6 0 -0.398951 -2.247992 -1.045271 18 6 0 -1.323934 -3.146255 -0.516518 19 6 0 -1.163609 -4.519131 -0.692692 20 6 0 -0.075531 -5.013851 -1.401952 21 6 0 0.849680 -4.123700 -1.942041 22 6 0 0.684771 -2.754730 -1.768907 23 1 0 1.409059 -2.076007 -2.203467 24 1 0 1.698612 -4.494880 -2.503901 25 1 0 0.050589 -6.081470 -1.536028 26 1 0 -1.892295 -5.200060 -0.269093 27 1 0 -2.177316 -2.786076 0.042805 28 7 0 0.676009 -0.033634 -0.536573 29 6 0 1.118677 1.048002 -1.439756 30 6 0 0.158373 2.218343 -1.521707 31 6 0 -0.423549 2.568708 -2.739352 32 6 0 -1.266990 3.673769 -2.832919 33 6 0 -1.536137 4.440802 -1.704818 34 6 0 -0.957907 4.098836 -0.483415 35 6 0 -0.116801 2.996381 -0.393847 36 1 0 0.329275 2.739827 0.560434 37 1 0 -1.161219 4.694282 0.398718 38 1 0 -2.192062 5.300342 -1.774402 39 1 0 -1.713503 3.931802 -3.785827 40 1 0 -0.215471 1.975614 -3.623205 41 1 0 2.084236 1.399716 -1.088466 42 1 0 1.268474 0.631496 -2.438480 43 6 0 1.347608 -0.394105 0.589447 44 6 0 2.748646 0.098933 0.817752 45 6 0 3.040166 0.752408 2.017236 46 6 0 4.343571 1.139631 2.304602 47 6 0 5.371115 0.851710 1.409498 48 6 0 5.089129 0.180458 0.223314 49 6 0 3.781652 -0.187617 -0.077224 50 1 0 3.571618 -0.711900 -1.001717 51 1 0 5.886494 -0.057864 -0.470037 52 1 0 6.388532 1.145275 1.637953 53 1 0 4.558421 1.659932 3.230082 54 1 0 2.243361 0.957225 2.721594 55 8 0 0.842058 -1.144172 1.434658 56 1 0 -0.763081 -0.373372 -1.950307 57 8 0 -2.870838 -0.063399 -0.877313 58 1 0 -0.946194 -0.591020 1.548358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558914 0.1452083 0.1097952 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.9197979698 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.74D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998264 -0.001265 0.004760 0.058695 Ang= -6.75 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48168147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3622 3566. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3837. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3345 3160. Error on total polarization charges = 0.02364 SCF Done: E(RB3LYP) = -1267.99977044 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011825 -0.000046853 0.000033540 2 6 0.000020881 0.000042073 -0.000015891 3 1 0.000021725 -0.000050160 -0.000013852 4 1 0.000017541 -0.000023857 -0.000007810 5 1 -0.000048092 -0.000009068 0.000020832 6 6 -0.000002543 0.000025932 -0.000033391 7 1 0.000008992 0.000011301 0.000024461 8 1 -0.000011124 -0.000003833 -0.000008570 9 1 -0.000009554 -0.000013269 0.000025296 10 6 0.000000239 -0.000000068 0.000017002 11 1 -0.000000404 -0.000005773 -0.000019050 12 1 0.000006988 -0.000002025 -0.000017427 13 1 -0.000012308 0.000047411 -0.000018569 14 7 -0.000105535 -0.000137817 -0.000058499 15 6 0.000458713 0.000250779 0.000111499 16 6 -0.000213660 -0.000315547 0.000186103 17 6 -0.000019961 -0.000067896 0.000016390 18 6 -0.000003167 0.000064564 -0.000163105 19 6 -0.000002187 0.000036239 0.000048401 20 6 0.000018226 -0.000036469 -0.000012804 21 6 -0.000022182 0.000027842 -0.000035349 22 6 -0.000016686 0.000120773 0.000183439 23 1 -0.000019690 0.000027737 0.000025087 24 1 -0.000000980 0.000002630 0.000006093 25 1 0.000006536 -0.000014678 0.000007632 26 1 -0.000003992 0.000000511 0.000001794 27 1 -0.000003280 -0.000010513 -0.000045401 28 7 0.000140745 -0.000063313 -0.000288851 29 6 0.000424125 0.000043664 -0.000150097 30 6 -0.000506494 -0.000063973 0.000187508 31 6 0.000043835 0.000118865 -0.000010385 32 6 -0.000048008 -0.000028330 0.000003775 33 6 -0.000042023 -0.000025142 -0.000027332 34 6 0.000108960 0.000061307 0.000022690 35 6 0.000107469 -0.000039774 -0.000029201 36 1 0.000009859 -0.000022963 0.000071731 37 1 0.000032618 0.000008995 0.000010659 38 1 -0.000024781 0.000004793 -0.000006890 39 1 0.000002855 -0.000036209 -0.000028661 40 1 0.000017396 -0.000021385 0.000030777 41 1 -0.000042836 0.000090015 0.000069098 42 1 -0.000185453 -0.000007015 -0.000042002 43 6 -0.000022749 0.000107465 -0.000107673 44 6 -0.000151254 -0.000182360 0.000093128 45 6 0.000195989 0.000190329 -0.000071826 46 6 -0.000001748 -0.000201339 0.000067259 47 6 -0.000010189 0.000078291 -0.000017733 48 6 -0.000030163 -0.000013727 -0.000042929 49 6 0.000043906 0.000012739 -0.000123351 50 1 0.000058791 0.000094757 0.000140688 51 1 -0.000001217 0.000001661 0.000013263 52 1 -0.000009428 0.000009362 0.000018127 53 1 -0.000007021 -0.000018160 -0.000001663 54 1 0.000000206 0.000009943 0.000007583 55 8 0.000135614 0.000090435 0.000071904 56 1 0.000020652 0.000022472 -0.000083362 57 8 -0.000268041 -0.000145171 -0.000109966 58 1 -0.000067940 0.000003801 0.000075879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506494 RMS 0.000100785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377916 RMS 0.000079646 Search for a local minimum. Step number 66 out of a maximum of 319 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 63 64 65 66 DE= -8.96D-05 DEPred=-9.54D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 4.0000D-01 6.7082D-01 Trust test= 9.40D-01 RLast= 2.24D-01 DXMaxT set to 4.00D-01 ITU= 1 0 1 1 1 -1 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 ITU= 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 ITU= 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 0 0 0 Eigenvalues --- 0.00163 0.00207 0.00312 0.00337 0.00357 Eigenvalues --- 0.00394 0.00412 0.00829 0.00918 0.01228 Eigenvalues --- 0.01573 0.01743 0.01781 0.01813 0.02012 Eigenvalues --- 0.02110 0.02184 0.02258 0.02267 0.02276 Eigenvalues --- 0.02290 0.02291 0.02294 0.02296 0.02299 Eigenvalues --- 0.02301 0.02302 0.02304 0.02307 0.02308 Eigenvalues --- 0.02310 0.02313 0.02318 0.02328 0.02341 Eigenvalues --- 0.02358 0.02380 0.02433 0.02538 0.03299 Eigenvalues --- 0.03898 0.04624 0.04738 0.05411 0.05452 Eigenvalues --- 0.05528 0.05547 0.05613 0.05665 0.05691 Eigenvalues --- 0.05695 0.06037 0.06509 0.06588 0.06821 Eigenvalues --- 0.06883 0.08608 0.10506 0.13365 0.15004 Eigenvalues --- 0.15224 0.15395 0.15625 0.15772 0.15920 Eigenvalues --- 0.15974 0.15983 0.15990 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16012 0.16023 0.16028 0.16035 Eigenvalues --- 0.16062 0.16087 0.16173 0.16298 0.16406 Eigenvalues --- 0.16714 0.19165 0.21405 0.21884 0.21953 Eigenvalues --- 0.22007 0.22025 0.22057 0.22214 0.22749 Eigenvalues --- 0.22974 0.23165 0.23669 0.23838 0.24266 Eigenvalues --- 0.25109 0.25451 0.26087 0.26593 0.27184 Eigenvalues --- 0.28728 0.29385 0.29556 0.29849 0.30409 Eigenvalues --- 0.31005 0.32050 0.33032 0.33904 0.34260 Eigenvalues --- 0.34628 0.35027 0.35057 0.35061 0.35096 Eigenvalues --- 0.35152 0.35185 0.35222 0.35276 0.35363 Eigenvalues --- 0.35645 0.35918 0.35950 0.35960 0.35974 Eigenvalues --- 0.35976 0.35991 0.36003 0.36009 0.36013 Eigenvalues --- 0.36017 0.36033 0.36085 0.36174 0.36549 Eigenvalues --- 0.37286 0.37843 0.38809 0.42140 0.43171 Eigenvalues --- 0.43599 0.43711 0.43754 0.44072 0.44238 Eigenvalues --- 0.45050 0.45479 0.46484 0.47502 0.48018 Eigenvalues --- 0.48110 0.48199 0.48313 0.48460 0.48524 Eigenvalues --- 0.48669 0.48904 0.50431 0.58964 0.63231 Eigenvalues --- 0.77465 0.93027 0.96308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 RFO step: Lambda=-1.73491353D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92165 0.05594 0.30437 -0.32353 0.04157 Iteration 1 RMS(Cart)= 0.03042650 RMS(Int)= 0.00015554 Iteration 2 RMS(Cart)= 0.00028060 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90193 -0.00002 0.00017 -0.00025 -0.00008 2.90185 R2 2.89888 0.00001 -0.00006 0.00010 0.00004 2.89892 R3 2.90455 0.00005 -0.00010 0.00014 0.00004 2.90459 R4 2.80586 -0.00003 -0.00001 0.00009 0.00008 2.80595 R5 2.05778 0.00002 -0.00004 0.00010 0.00005 2.05783 R6 2.06411 -0.00003 0.00008 -0.00013 -0.00006 2.06405 R7 2.06316 0.00004 -0.00012 0.00011 -0.00001 2.06315 R8 2.06534 -0.00003 0.00002 -0.00007 -0.00005 2.06529 R9 2.06464 0.00000 -0.00005 0.00004 -0.00001 2.06462 R10 2.06143 -0.00000 0.00004 -0.00003 0.00001 2.06144 R11 2.06429 0.00002 -0.00002 0.00008 0.00005 2.06434 R12 2.06419 -0.00001 0.00001 -0.00001 0.00000 2.06419 R13 2.05874 -0.00001 -0.00001 -0.00002 -0.00003 2.05872 R14 2.53326 0.00010 -0.00012 0.00037 0.00026 2.53352 R15 1.92389 0.00001 0.00039 -0.00024 0.00014 1.92403 R16 2.93579 -0.00006 -0.00053 0.00010 -0.00043 2.93536 R17 2.32917 -0.00032 0.00039 -0.00063 -0.00024 2.32893 R18 2.89294 -0.00005 0.00022 -0.00019 0.00002 2.89296 R19 2.80775 -0.00033 -0.00061 0.00003 -0.00058 2.80717 R20 2.05917 -0.00002 0.00021 -0.00021 0.00000 2.05917 R21 2.63347 0.00015 -0.00080 0.00085 0.00006 2.63353 R22 2.64216 -0.00022 0.00037 -0.00053 -0.00015 2.64201 R23 2.63312 -0.00003 0.00030 -0.00026 0.00004 2.63316 R24 2.04478 -0.00003 0.00001 -0.00014 -0.00013 2.04465 R25 2.62645 0.00003 -0.00025 0.00025 0.00000 2.62646 R26 2.04762 -0.00000 -0.00001 0.00001 -0.00000 2.04761 R27 2.63214 -0.00003 0.00032 -0.00028 0.00004 2.63218 R28 2.04727 -0.00001 0.00001 -0.00001 0.00000 2.04728 R29 2.62614 0.00001 -0.00035 0.00025 -0.00010 2.62604 R30 2.04767 -0.00000 0.00000 -0.00002 -0.00001 2.04766 R31 2.04763 -0.00001 -0.00025 0.00029 0.00004 2.04767 R32 2.79119 -0.00001 -0.00004 0.00035 0.00031 2.79150 R33 2.56955 -0.00022 0.00056 -0.00032 0.00024 2.56979 R34 2.86504 0.00012 -0.00142 0.00172 0.00030 2.86533 R35 2.05226 -0.00003 0.00009 -0.00041 -0.00032 2.05194 R36 2.06436 -0.00014 0.00024 -0.00052 -0.00028 2.06408 R37 2.63483 0.00005 -0.00122 0.00128 0.00005 2.63488 R38 2.64098 -0.00006 0.00072 -0.00061 0.00011 2.64109 R39 2.63297 -0.00009 0.00076 -0.00065 0.00011 2.63308 R40 2.04951 0.00001 0.00003 -0.00003 -0.00000 2.04951 R41 2.62760 -0.00007 -0.00086 0.00069 -0.00017 2.62743 R42 2.04753 -0.00001 0.00001 -0.00003 -0.00002 2.04751 R43 2.63420 -0.00011 0.00091 -0.00075 0.00017 2.63436 R44 2.04744 -0.00001 0.00001 -0.00002 -0.00001 2.04743 R45 2.62590 0.00006 -0.00117 0.00118 0.00001 2.62591 R46 2.04759 -0.00002 -0.00001 -0.00002 -0.00004 2.04755 R47 2.04881 -0.00003 0.00029 -0.00026 0.00002 2.04883 R48 2.83970 -0.00001 -0.00125 0.00056 -0.00069 2.83900 R49 2.33942 -0.00004 0.00049 -0.00035 0.00014 2.33956 R50 2.63938 -0.00016 0.00051 -0.00065 -0.00013 2.63925 R51 2.63899 -0.00009 0.00033 -0.00027 0.00006 2.63905 R52 2.62623 0.00015 -0.00062 0.00062 -0.00000 2.62623 R53 2.04664 0.00001 -0.00006 0.00011 0.00004 2.04669 R54 2.63205 -0.00006 0.00032 -0.00026 0.00006 2.63212 R55 2.04701 0.00001 -0.00002 0.00002 0.00000 2.04701 R56 2.63014 0.00001 -0.00006 0.00006 -0.00001 2.63013 R57 2.04711 -0.00000 -0.00002 0.00002 0.00000 2.04712 R58 2.62889 0.00001 -0.00021 0.00017 -0.00004 2.62885 R59 2.04695 -0.00001 -0.00001 -0.00002 -0.00002 2.04693 R60 2.04726 -0.00001 -0.00035 0.00024 -0.00011 2.04715 A1 1.91327 0.00001 -0.00013 0.00014 0.00001 1.91329 A2 1.93116 0.00004 -0.00019 0.00023 0.00003 1.93120 A3 1.92576 -0.00006 0.00094 -0.00096 -0.00002 1.92574 A4 1.91483 -0.00005 -0.00013 -0.00007 -0.00020 1.91463 A5 1.85113 0.00004 -0.00001 0.00028 0.00027 1.85140 A6 1.92605 0.00001 -0.00048 0.00038 -0.00009 1.92596 A7 1.93942 -0.00003 -0.00012 -0.00007 -0.00018 1.93924 A8 1.91313 0.00001 0.00019 -0.00009 0.00010 1.91323 A9 1.93008 -0.00000 0.00000 -0.00004 -0.00003 1.93005 A10 1.89505 0.00002 -0.00004 0.00022 0.00017 1.89523 A11 1.89509 0.00001 0.00018 -0.00022 -0.00004 1.89505 A12 1.89000 -0.00001 -0.00022 0.00021 -0.00001 1.88999 A13 1.93919 -0.00001 0.00001 0.00002 0.00002 1.93922 A14 1.93793 0.00001 -0.00027 0.00029 0.00002 1.93795 A15 1.91797 0.00001 0.00017 -0.00014 0.00003 1.91800 A16 1.89373 -0.00000 0.00001 -0.00003 -0.00002 1.89371 A17 1.88545 0.00001 -0.00002 0.00002 0.00000 1.88545 A18 1.88800 -0.00002 0.00012 -0.00017 -0.00006 1.88794 A19 1.93131 -0.00002 0.00006 -0.00005 0.00002 1.93133 A20 1.91663 0.00001 -0.00009 0.00014 0.00005 1.91668 A21 1.93684 0.00007 -0.00027 0.00067 0.00040 1.93724 A22 1.88654 -0.00001 0.00001 -0.00024 -0.00023 1.88631 A23 1.89804 -0.00002 -0.00001 -0.00007 -0.00008 1.89795 A24 1.89333 -0.00004 0.00033 -0.00050 -0.00017 1.89316 A25 2.21205 -0.00016 0.00005 -0.00073 -0.00078 2.21127 A26 2.05756 0.00002 -0.00023 -0.00016 -0.00048 2.05709 A27 2.00745 0.00014 -0.00063 0.00103 0.00030 2.00775 A28 2.04007 -0.00013 0.00048 -0.00044 0.00004 2.04010 A29 2.18374 0.00004 -0.00033 0.00035 0.00002 2.18377 A30 2.05913 0.00010 -0.00014 0.00008 -0.00006 2.05907 A31 1.98103 0.00017 -0.00178 0.00095 -0.00082 1.98021 A32 2.03246 -0.00004 0.00350 -0.00067 0.00283 2.03529 A33 1.77930 -0.00001 0.00058 -0.00003 0.00054 1.77984 A34 1.96960 -0.00018 -0.00118 -0.00040 -0.00158 1.96802 A35 1.85483 -0.00006 -0.00073 -0.00015 -0.00088 1.85395 A36 1.81728 0.00014 -0.00047 0.00032 -0.00017 1.81712 A37 2.13761 0.00037 0.00109 0.00173 0.00282 2.14043 A38 2.07527 -0.00038 -0.00140 -0.00135 -0.00276 2.07251 A39 2.06830 0.00001 0.00046 -0.00040 0.00006 2.06836 A40 2.10684 -0.00003 -0.00020 0.00007 -0.00013 2.10672 A41 2.10024 0.00005 -0.00022 0.00046 0.00024 2.10048 A42 2.07610 -0.00002 0.00043 -0.00054 -0.00011 2.07598 A43 2.10054 -0.00001 -0.00009 0.00010 0.00001 2.10055 A44 2.08560 0.00000 0.00016 -0.00018 -0.00002 2.08558 A45 2.09704 0.00001 -0.00007 0.00008 0.00001 2.09705 A46 2.08336 -0.00001 0.00023 -0.00015 0.00007 2.08344 A47 2.10026 0.00002 -0.00037 0.00044 0.00008 2.10033 A48 2.09956 -0.00001 0.00014 -0.00029 -0.00015 2.09941 A49 2.09719 0.00001 -0.00018 0.00004 -0.00014 2.09705 A50 2.09734 -0.00000 0.00010 -0.00010 0.00000 2.09734 A51 2.08864 -0.00001 0.00007 0.00006 0.00013 2.08878 A52 2.11003 0.00003 -0.00022 0.00034 0.00012 2.11015 A53 2.09284 -0.00006 -0.00032 -0.00019 -0.00051 2.09232 A54 2.08032 0.00002 0.00053 -0.00014 0.00039 2.08071 A55 2.01536 0.00036 -0.00179 0.00218 0.00034 2.01570 A56 2.11168 -0.00032 0.00073 -0.00113 -0.00045 2.11123 A57 2.15614 -0.00003 0.00120 -0.00103 0.00012 2.15626 A58 1.99162 0.00022 -0.00249 0.00291 0.00042 1.99204 A59 1.88161 -0.00006 0.00026 -0.00110 -0.00083 1.88078 A60 1.89751 -0.00011 0.00007 0.00035 0.00040 1.89791 A61 1.90777 -0.00016 0.00274 -0.00410 -0.00136 1.90641 A62 1.90896 0.00007 -0.00054 0.00171 0.00116 1.91012 A63 1.87265 0.00003 0.00012 0.00005 0.00016 1.87281 A64 2.10080 -0.00027 0.00287 -0.00277 0.00009 2.10090 A65 2.10696 0.00036 -0.00325 0.00344 0.00019 2.10715 A66 2.07454 -0.00008 0.00036 -0.00063 -0.00027 2.07428 A67 2.10667 0.00007 -0.00034 0.00058 0.00024 2.10691 A68 2.08772 -0.00001 0.00042 -0.00028 0.00014 2.08786 A69 2.08879 -0.00006 -0.00008 -0.00031 -0.00038 2.08841 A70 2.09463 0.00000 0.00009 -0.00014 -0.00005 2.09458 A71 2.09140 -0.00004 -0.00008 -0.00010 -0.00018 2.09122 A72 2.09715 0.00004 -0.00001 0.00025 0.00023 2.09738 A73 2.08893 -0.00002 0.00012 -0.00018 -0.00006 2.08887 A74 2.09753 0.00004 -0.00002 0.00017 0.00014 2.09767 A75 2.09673 -0.00001 -0.00010 0.00001 -0.00008 2.09664 A76 2.09693 0.00004 -0.00026 0.00032 0.00006 2.09700 A77 2.09520 -0.00005 0.00010 -0.00031 -0.00021 2.09499 A78 2.09104 0.00001 0.00017 -0.00002 0.00015 2.09119 A79 2.10465 -0.00001 0.00003 0.00004 0.00008 2.10473 A80 2.09161 0.00005 -0.00061 0.00073 0.00011 2.09172 A81 2.08693 -0.00004 0.00058 -0.00077 -0.00019 2.08674 A82 2.09363 -0.00021 0.00174 -0.00158 0.00016 2.09378 A83 2.12270 -0.00009 -0.00099 -0.00004 -0.00104 2.12166 A84 2.06668 0.00030 -0.00075 0.00160 0.00085 2.06753 A85 2.06984 0.00010 -0.00077 -0.00001 -0.00078 2.06905 A86 2.12348 -0.00022 0.00151 -0.00085 0.00066 2.12415 A87 2.08517 0.00013 -0.00082 0.00095 0.00013 2.08530 A88 2.09867 -0.00010 0.00060 -0.00075 -0.00015 2.09852 A89 2.08684 0.00005 -0.00088 0.00047 -0.00041 2.08643 A90 2.09767 0.00005 0.00028 0.00028 0.00056 2.09823 A91 2.09604 0.00000 -0.00010 0.00009 -0.00002 2.09602 A92 2.09038 0.00002 0.00001 0.00015 0.00016 2.09054 A93 2.09674 -0.00002 0.00009 -0.00024 -0.00015 2.09659 A94 2.09202 0.00003 -0.00014 0.00032 0.00018 2.09219 A95 2.09594 -0.00003 0.00026 -0.00047 -0.00021 2.09573 A96 2.09522 0.00001 -0.00012 0.00015 0.00003 2.09525 A97 2.09687 -0.00004 0.00008 -0.00033 -0.00024 2.09663 A98 2.09728 0.00001 -0.00002 0.00009 0.00007 2.09736 A99 2.08903 0.00003 -0.00007 0.00024 0.00017 2.08920 A100 2.09726 -0.00002 0.00037 -0.00029 0.00008 2.09734 A101 2.09761 -0.00010 -0.00015 -0.00051 -0.00066 2.09695 A102 2.08818 0.00013 -0.00022 0.00082 0.00060 2.08878 D1 3.13241 -0.00001 0.00067 -0.00532 -0.00465 3.12776 D2 -1.05609 0.00000 0.00067 -0.00515 -0.00448 -1.06058 D3 1.02647 -0.00000 0.00052 -0.00497 -0.00446 1.02201 D4 -1.03662 -0.00004 0.00030 -0.00517 -0.00487 -1.04149 D5 1.05806 -0.00002 0.00030 -0.00501 -0.00470 1.05336 D6 3.14062 -0.00003 0.00015 -0.00483 -0.00468 3.13595 D7 1.09998 -0.00003 0.00021 -0.00518 -0.00498 1.09500 D8 -3.08852 -0.00002 0.00020 -0.00502 -0.00481 -3.09333 D9 -1.00596 -0.00003 0.00005 -0.00484 -0.00478 -1.01075 D10 -3.12818 0.00001 -0.00235 -0.00037 -0.00272 -3.13091 D11 -1.01881 0.00001 -0.00252 -0.00020 -0.00272 -1.02153 D12 1.06928 0.00001 -0.00244 -0.00032 -0.00276 1.06652 D13 1.03102 -0.00001 -0.00195 -0.00070 -0.00265 1.02837 D14 3.14039 -0.00001 -0.00211 -0.00052 -0.00264 3.13775 D15 -1.05470 -0.00002 -0.00204 -0.00065 -0.00268 -1.05739 D16 -1.04917 -0.00002 -0.00131 -0.00127 -0.00259 -1.05175 D17 1.06020 -0.00003 -0.00148 -0.00110 -0.00258 1.05763 D18 -3.13489 -0.00003 -0.00140 -0.00122 -0.00262 -3.13751 D19 -3.11203 -0.00002 0.00280 -0.00339 -0.00059 -3.11263 D20 -1.03078 -0.00003 0.00278 -0.00362 -0.00084 -1.03162 D21 1.06239 -0.00002 0.00296 -0.00372 -0.00076 1.06162 D22 -0.99880 -0.00001 0.00243 -0.00312 -0.00069 -0.99949 D23 1.08245 -0.00002 0.00242 -0.00335 -0.00093 1.08152 D24 -3.10757 -0.00001 0.00259 -0.00345 -0.00086 -3.10842 D25 1.03472 0.00002 0.00207 -0.00260 -0.00053 1.03419 D26 3.11597 0.00001 0.00206 -0.00283 -0.00077 3.11520 D27 -1.07404 0.00002 0.00223 -0.00293 -0.00070 -1.07474 D28 -1.04937 0.00003 -0.00012 0.00137 0.00126 -1.04812 D29 2.21738 -0.00002 0.01076 -0.00017 0.01059 2.22797 D30 -3.12016 0.00002 -0.00046 0.00155 0.00109 -3.11907 D31 0.14660 -0.00003 0.01042 0.00001 0.01043 0.15702 D32 1.09023 0.00005 -0.00005 0.00127 0.00122 1.09145 D33 -1.92620 0.00000 0.01083 -0.00027 0.01056 -1.91564 D34 -3.11026 -0.00002 0.00534 -0.00256 0.00278 -3.10748 D35 0.00691 0.00003 0.00604 -0.00313 0.00291 0.00982 D36 -0.09073 0.00002 -0.00524 -0.00113 -0.00637 -0.09710 D37 3.02644 0.00007 -0.00454 -0.00170 -0.00624 3.02020 D38 1.47128 0.00004 0.01215 0.00191 0.01406 1.48534 D39 -0.86009 0.00018 0.01216 0.00220 0.01437 -0.84572 D40 -2.82482 0.00004 0.01087 0.00213 0.01299 -2.81183 D41 -1.64769 -0.00000 0.01151 0.00243 0.01394 -1.63375 D42 2.30412 0.00013 0.01151 0.00273 0.01425 2.31837 D43 0.33939 -0.00001 0.01022 0.00265 0.01287 0.35226 D44 -0.00553 0.00003 -0.02518 0.00022 -0.02496 -0.03049 D45 3.06696 0.00003 -0.02276 -0.00003 -0.02280 3.04416 D46 2.35528 -0.00005 -0.02297 -0.00022 -0.02319 2.33209 D47 -0.85541 -0.00005 -0.02056 -0.00047 -0.02103 -0.87644 D48 -1.94685 -0.00000 -0.02457 -0.00013 -0.02470 -1.97155 D49 1.12564 -0.00001 -0.02216 -0.00038 -0.02254 1.10310 D50 -1.75781 0.00001 0.00733 0.00408 0.01141 -1.74639 D51 1.38900 -0.00001 0.00107 0.00232 0.00339 1.39239 D52 2.18889 -0.00001 0.00763 0.00376 0.01140 2.20029 D53 -0.94749 -0.00003 0.00137 0.00201 0.00338 -0.94411 D54 0.18510 0.00006 0.00934 0.00394 0.01328 0.19838 D55 -2.95128 0.00004 0.00308 0.00218 0.00526 -2.94602 D56 3.08511 -0.00003 0.00189 -0.00068 0.00122 3.08633 D57 -0.06170 -0.00002 0.00244 -0.00128 0.00117 -0.06053 D58 0.01236 -0.00001 -0.00043 -0.00039 -0.00083 0.01153 D59 -3.13446 -0.00000 0.00012 -0.00100 -0.00088 -3.13534 D60 -3.09170 -0.00001 -0.00197 0.00012 -0.00184 -3.09354 D61 0.04939 -0.00000 -0.00234 0.00082 -0.00151 0.04789 D62 -0.01644 0.00000 0.00038 -0.00003 0.00035 -0.01609 D63 3.12466 0.00001 0.00001 0.00067 0.00068 3.12534 D64 -0.00105 0.00000 0.00036 0.00021 0.00057 -0.00048 D65 3.13658 0.00000 0.00040 0.00005 0.00044 3.13703 D66 -3.13750 -0.00000 -0.00019 0.00080 0.00062 -3.13688 D67 0.00014 -0.00000 -0.00015 0.00064 0.00049 0.00063 D68 -0.00645 0.00000 -0.00021 0.00040 0.00019 -0.00626 D69 3.13813 0.00000 -0.00031 0.00053 0.00022 3.13834 D70 3.13912 0.00001 -0.00025 0.00056 0.00031 3.13944 D71 0.00052 0.00000 -0.00035 0.00069 0.00034 0.00086 D72 0.00242 -0.00001 0.00016 -0.00082 -0.00067 0.00176 D73 -3.13329 -0.00000 0.00060 -0.00063 -0.00003 -3.13332 D74 3.14103 -0.00001 0.00025 -0.00095 -0.00069 3.14033 D75 0.00531 -0.00000 0.00070 -0.00075 -0.00005 0.00526 D76 0.00919 0.00001 -0.00025 0.00064 0.00040 0.00958 D77 -3.13191 -0.00000 0.00012 -0.00005 0.00007 -3.13184 D78 -3.13826 0.00000 -0.00069 0.00045 -0.00024 -3.13850 D79 0.00383 -0.00001 -0.00032 -0.00025 -0.00057 0.00326 D80 1.11792 0.00007 -0.00008 0.00192 0.00186 1.11978 D81 -3.04265 -0.00004 0.00198 -0.00219 -0.00020 -3.04285 D82 -1.01788 -0.00009 0.00230 -0.00254 -0.00024 -1.01812 D83 -2.02903 0.00008 0.00639 0.00373 0.01011 -2.01892 D84 0.09358 -0.00002 0.00845 -0.00039 0.00805 0.10163 D85 2.11835 -0.00007 0.00877 -0.00074 0.00801 2.12636 D86 2.90299 -0.00005 -0.00850 -0.00092 -0.00940 2.89359 D87 -0.21754 -0.00001 -0.00800 0.00004 -0.00795 -0.22549 D88 -0.23295 -0.00007 -0.01525 -0.00283 -0.01809 -0.25105 D89 2.92970 -0.00003 -0.01475 -0.00187 -0.01664 2.91306 D90 -2.08367 -0.00002 0.01541 -0.00115 0.01425 -2.06942 D91 1.10347 -0.00003 0.01581 -0.00210 0.01371 1.11717 D92 2.09140 0.00003 0.01474 0.00128 0.01603 2.10743 D93 -1.00464 0.00001 0.01514 0.00034 0.01548 -0.98916 D94 0.04585 0.00004 0.01334 0.00260 0.01594 0.06180 D95 -3.05019 0.00003 0.01374 0.00165 0.01540 -3.03479 D96 -3.09858 -0.00001 0.00128 -0.00126 0.00002 -3.09856 D97 0.04078 -0.00004 0.00077 -0.00236 -0.00160 0.03918 D98 -0.00169 0.00002 0.00079 -0.00022 0.00056 -0.00113 D99 3.13766 -0.00001 0.00027 -0.00133 -0.00105 3.13661 D100 3.09884 0.00002 -0.00073 0.00182 0.00108 3.09992 D101 -0.04209 0.00003 -0.00099 0.00270 0.00170 -0.04038 D102 0.00212 0.00002 -0.00041 0.00094 0.00053 0.00266 D103 -3.13881 0.00002 -0.00067 0.00183 0.00115 -3.13765 D104 0.00029 -0.00003 -0.00079 -0.00040 -0.00119 -0.00090 D105 -3.13902 -0.00002 0.00019 -0.00107 -0.00088 -3.13990 D106 -3.13906 -0.00000 -0.00028 0.00071 0.00043 -3.13863 D107 0.00481 0.00001 0.00070 0.00004 0.00074 0.00555 D108 0.00071 0.00002 0.00041 0.00030 0.00071 0.00142 D109 -3.14098 0.00001 0.00045 0.00014 0.00059 -3.14039 D110 3.14001 0.00001 -0.00057 0.00097 0.00040 3.14041 D111 -0.00168 0.00001 -0.00053 0.00081 0.00028 -0.00140 D112 -0.00028 0.00002 -0.00004 0.00042 0.00038 0.00010 D113 3.13830 -0.00001 0.00072 -0.00130 -0.00058 3.13773 D114 3.14141 0.00002 -0.00008 0.00058 0.00050 -3.14128 D115 -0.00319 -0.00000 0.00068 -0.00114 -0.00046 -0.00365 D116 -0.00116 -0.00003 0.00005 -0.00105 -0.00100 -0.00216 D117 3.13978 -0.00003 0.00031 -0.00193 -0.00163 3.13815 D118 -3.13974 -0.00001 -0.00072 0.00066 -0.00005 -3.13980 D119 0.00119 -0.00001 -0.00046 -0.00021 -0.00067 0.00051 D120 2.20581 0.00003 0.03291 -0.00197 0.03094 2.23675 D121 -1.04030 0.00007 0.03184 -0.00083 0.03101 -1.00929 D122 -0.95617 -0.00000 0.03243 -0.00292 0.02951 -0.92666 D123 2.08090 0.00003 0.03135 -0.00177 0.02958 2.11048 D124 3.06323 0.00001 -0.00069 0.00113 0.00045 3.06368 D125 -0.08032 -0.00000 -0.00186 0.00169 -0.00017 -0.08049 D126 0.02381 0.00000 0.00022 0.00012 0.00035 0.02416 D127 -3.11974 -0.00001 -0.00095 0.00068 -0.00027 -3.12001 D128 -3.04051 -0.00001 0.00158 -0.00064 0.00095 -3.03956 D129 0.08374 0.00005 0.00141 0.00055 0.00197 0.08571 D130 -0.00433 0.00002 0.00050 0.00046 0.00096 -0.00337 D131 3.11992 0.00008 0.00033 0.00165 0.00198 3.12190 D132 -0.02423 -0.00002 -0.00088 -0.00049 -0.00137 -0.02560 D133 3.12471 -0.00001 -0.00055 -0.00008 -0.00064 3.12408 D134 3.11933 -0.00001 0.00030 -0.00105 -0.00075 3.11858 D135 -0.01491 0.00001 0.00063 -0.00064 -0.00001 -0.01492 D136 0.00503 0.00003 0.00081 0.00028 0.00108 0.00612 D137 -3.13146 0.00000 0.00046 -0.00002 0.00044 -3.13102 D138 3.13925 0.00001 0.00048 -0.00013 0.00035 3.13960 D139 0.00276 -0.00001 0.00013 -0.00043 -0.00029 0.00246 D140 0.01444 -0.00000 -0.00009 0.00031 0.00022 0.01466 D141 -3.12706 -0.00004 -0.00019 -0.00065 -0.00084 -3.12790 D142 -3.13225 0.00002 0.00025 0.00061 0.00087 -3.13139 D143 0.00943 -0.00001 0.00016 -0.00035 -0.00020 0.00923 D144 -0.01476 -0.00002 -0.00056 -0.00069 -0.00125 -0.01601 D145 -3.13910 -0.00008 -0.00039 -0.00186 -0.00225 -3.14135 D146 3.12675 0.00001 -0.00046 0.00027 -0.00019 3.12656 D147 0.00240 -0.00004 -0.00030 -0.00090 -0.00119 0.00121 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.140136 0.001800 NO RMS Displacement 0.030450 0.001200 NO Predicted change in Energy=-4.129135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941576 -0.046383 2.043781 2 6 0 -3.545529 1.330579 1.731921 3 1 0 -3.957448 1.359077 0.724282 4 1 0 -4.346393 1.549089 2.441765 5 1 0 -2.787286 2.111148 1.819944 6 6 0 -2.354835 -0.042546 3.461173 7 1 0 -1.908033 -1.009731 3.704827 8 1 0 -1.589032 0.729539 3.566529 9 1 0 -3.142666 0.158233 4.188498 10 6 0 -4.009724 -1.145560 1.928142 11 1 0 -3.587226 -2.121352 2.178482 12 1 0 -4.827460 -0.941869 2.623113 13 1 0 -4.417349 -1.189078 0.918788 14 7 0 -1.806619 -0.331101 1.129685 15 6 0 -1.854352 -0.404400 -0.208138 16 6 0 -0.532015 -0.763748 -0.939650 17 6 0 -0.278481 -2.270470 -1.035216 18 6 0 -1.140734 -3.214397 -0.480552 19 6 0 -0.905798 -4.577658 -0.647625 20 6 0 0.195467 -5.016842 -1.372917 21 6 0 1.058664 -4.081082 -1.938061 22 6 0 0.818958 -2.722097 -1.774355 23 1 0 1.495176 -2.007325 -2.228205 24 1 0 1.916875 -4.409111 -2.512519 25 1 0 0.379601 -6.076842 -1.500150 26 1 0 -1.586605 -5.294599 -0.204256 27 1 0 -2.002474 -2.897854 0.092061 28 7 0 0.678455 -0.001576 -0.538968 29 6 0 1.060001 1.105164 -1.439892 30 6 0 0.039411 2.224071 -1.514176 31 6 0 -0.577330 2.536498 -2.725021 32 6 0 -1.477971 3.596060 -2.812469 33 6 0 -1.771212 4.354381 -1.684595 34 6 0 -1.159024 4.049942 -0.469727 35 6 0 -0.259966 2.993676 -0.386622 36 1 0 0.213080 2.767299 0.562305 37 1 0 -1.380668 4.639410 0.411981 38 1 0 -2.471938 5.178213 -1.749087 39 1 0 -1.950050 3.825047 -3.760453 40 1 0 -0.350679 1.950489 -3.609033 41 1 0 2.005957 1.506656 -1.089152 42 1 0 1.229617 0.700786 -2.440267 43 6 0 1.366082 -0.323146 0.589312 44 6 0 2.744062 0.232283 0.812206 45 6 0 3.017201 0.874479 2.021981 46 6 0 4.303436 1.319195 2.303429 47 6 0 5.333566 1.098986 1.392170 48 6 0 5.071056 0.438904 0.195299 49 6 0 3.779357 0.014803 -0.099471 50 1 0 3.583278 -0.498496 -1.033082 51 1 0 5.871050 0.253869 -0.511147 52 1 0 6.338067 1.437074 1.616190 53 1 0 4.503540 1.830860 3.236996 54 1 0 2.219154 1.025719 2.738407 55 8 0 0.893992 -1.089041 1.439773 56 1 0 -0.735756 -0.424324 -1.954860 57 8 0 -2.865311 -0.233488 -0.891954 58 1 0 -0.918907 -0.607107 1.544918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1564252 0.1453489 0.1095968 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.5611952645 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.30D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.95D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999683 0.001280 -0.000545 -0.025146 Ang= 2.89 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47330352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3817. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3449 3401. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 6.55D-15 for 3252 3228. Error on total polarization charges = 0.02367 SCF Done: E(RB3LYP) = -1267.99973272 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005568 -0.000040479 0.000035299 2 6 0.000030075 -0.000001617 0.000021155 3 1 0.000003329 -0.000012409 -0.000026911 4 1 -0.000003674 -0.000011285 -0.000017421 5 1 -0.000033824 -0.000000895 0.000023072 6 6 0.000003398 0.000004979 -0.000021499 7 1 0.000000142 -0.000000322 -0.000000837 8 1 0.000001195 0.000003459 -0.000004210 9 1 0.000008925 -0.000007435 0.000006500 10 6 -0.000016391 0.000041679 -0.000017286 11 1 0.000002381 -0.000006103 0.000005214 12 1 0.000003136 0.000004897 -0.000006012 13 1 -0.000023990 0.000027638 -0.000017617 14 7 -0.000174774 -0.000094168 -0.000107684 15 6 0.000290426 0.000163674 -0.000006554 16 6 -0.000104942 -0.000190899 0.000137272 17 6 0.000011790 -0.000041425 -0.000032995 18 6 0.000046568 0.000002057 -0.000013501 19 6 -0.000020090 0.000043517 0.000076093 20 6 0.000000599 -0.000070519 -0.000012354 21 6 0.000017063 0.000027275 -0.000061757 22 6 -0.000050957 0.000072766 0.000082730 23 1 0.000143898 0.000013061 -0.000078835 24 1 0.000000323 -0.000000757 0.000000185 25 1 0.000002756 -0.000004982 0.000002107 26 1 -0.000005369 0.000004569 -0.000002009 27 1 -0.000009005 0.000026311 0.000016955 28 7 0.000216452 -0.000004591 0.000012479 29 6 0.000126564 0.000047631 -0.000038809 30 6 -0.000286993 0.000006954 0.000115011 31 6 0.000101217 0.000010420 0.000080706 32 6 -0.000018807 0.000019681 -0.000102907 33 6 -0.000142252 0.000003570 -0.000058271 34 6 0.000187761 -0.000014488 0.000059540 35 6 0.000052390 -0.000059523 -0.000076423 36 1 0.000022173 0.000003945 0.000036723 37 1 0.000010031 0.000005348 0.000001515 38 1 -0.000019223 -0.000004919 0.000001695 39 1 0.000002999 -0.000028592 -0.000012273 40 1 -0.000002984 -0.000036732 0.000050109 41 1 0.000011129 0.000026404 0.000114043 42 1 -0.000084161 -0.000002473 -0.000048429 43 6 -0.000188202 0.000216876 -0.000138026 44 6 -0.000047710 -0.000076662 -0.000009988 45 6 0.000087659 0.000120541 0.000017676 46 6 -0.000037953 -0.000126859 0.000004559 47 6 -0.000022780 0.000075862 0.000025418 48 6 0.000050406 0.000006399 0.000017588 49 6 -0.000028308 -0.000045359 -0.000105966 50 1 -0.000139241 -0.000031329 0.000053852 51 1 -0.000007527 0.000001750 -0.000008935 52 1 -0.000005079 -0.000002721 0.000003399 53 1 -0.000001826 -0.000010840 0.000001615 54 1 0.000010104 -0.000044547 -0.000019270 55 8 0.000130916 -0.000010354 0.000069933 56 1 0.000075479 0.000090033 -0.000075512 57 8 -0.000225257 -0.000141059 -0.000039677 58 1 0.000055603 0.000053047 0.000089526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290426 RMS 0.000073124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457947 RMS 0.000084835 Search for a local minimum. Step number 67 out of a maximum of 319 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 64 65 66 67 DE= 3.77D-05 DEPred=-4.13D-06 R=-9.14D+00 Trust test=-9.14D+00 RLast= 1.08D-01 DXMaxT set to 2.00D-01 ITU= -1 1 0 1 1 1 -1 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 ITU= 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 0 0 0 Eigenvalues --- 0.00105 0.00207 0.00295 0.00332 0.00356 Eigenvalues --- 0.00393 0.00408 0.00831 0.00968 0.01282 Eigenvalues --- 0.01599 0.01729 0.01781 0.01799 0.02015 Eigenvalues --- 0.02114 0.02174 0.02259 0.02269 0.02273 Eigenvalues --- 0.02285 0.02292 0.02292 0.02294 0.02298 Eigenvalues --- 0.02301 0.02304 0.02306 0.02307 0.02309 Eigenvalues --- 0.02309 0.02314 0.02324 0.02333 0.02340 Eigenvalues --- 0.02358 0.02392 0.02434 0.02640 0.03311 Eigenvalues --- 0.03837 0.04615 0.04738 0.05425 0.05468 Eigenvalues --- 0.05529 0.05547 0.05613 0.05663 0.05682 Eigenvalues --- 0.05697 0.06074 0.06516 0.06577 0.06710 Eigenvalues --- 0.07017 0.08616 0.10508 0.13188 0.14983 Eigenvalues --- 0.15237 0.15393 0.15641 0.15760 0.15917 Eigenvalues --- 0.15965 0.15977 0.15991 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16007 0.16013 0.16022 0.16029 0.16034 Eigenvalues --- 0.16063 0.16094 0.16163 0.16302 0.16439 Eigenvalues --- 0.16706 0.19306 0.21432 0.21871 0.21955 Eigenvalues --- 0.22008 0.22025 0.22061 0.22216 0.22756 Eigenvalues --- 0.23031 0.23166 0.23641 0.23928 0.24257 Eigenvalues --- 0.25426 0.25440 0.26083 0.26857 0.28470 Eigenvalues --- 0.28611 0.29410 0.29623 0.29855 0.30686 Eigenvalues --- 0.30811 0.31779 0.32969 0.33937 0.34347 Eigenvalues --- 0.34867 0.35034 0.35056 0.35066 0.35094 Eigenvalues --- 0.35154 0.35185 0.35219 0.35302 0.35439 Eigenvalues --- 0.35777 0.35890 0.35946 0.35960 0.35974 Eigenvalues --- 0.35977 0.35992 0.36005 0.36011 0.36012 Eigenvalues --- 0.36031 0.36062 0.36084 0.36274 0.36463 Eigenvalues --- 0.37372 0.38492 0.39644 0.42806 0.43170 Eigenvalues --- 0.43644 0.43712 0.43855 0.44232 0.44392 Eigenvalues --- 0.45028 0.45334 0.46768 0.47583 0.48084 Eigenvalues --- 0.48168 0.48257 0.48315 0.48462 0.48521 Eigenvalues --- 0.48825 0.49350 0.50463 0.59199 0.68464 Eigenvalues --- 0.79165 0.93060 0.96584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 RFO step: Lambda=-1.39035583D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01165408 RMS(Int)= 0.00003367 Iteration 2 RMS(Cart)= 0.00006021 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90185 -0.00001 0.00000 -0.00007 -0.00007 2.90177 R2 2.89892 -0.00001 0.00000 -0.00014 -0.00014 2.89878 R3 2.90459 0.00006 0.00000 0.00014 0.00014 2.90473 R4 2.80595 0.00000 0.00000 0.00016 0.00016 2.80611 R5 2.05783 -0.00000 0.00000 -0.00010 -0.00010 2.05773 R6 2.06405 -0.00001 0.00000 -0.00006 -0.00006 2.06399 R7 2.06315 0.00003 0.00000 0.00005 0.00005 2.06320 R8 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R9 2.06462 -0.00001 0.00000 -0.00005 -0.00005 2.06457 R10 2.06144 -0.00001 0.00000 -0.00004 -0.00004 2.06140 R11 2.06434 -0.00000 0.00000 0.00003 0.00003 2.06437 R12 2.06419 0.00000 0.00000 -0.00004 -0.00004 2.06415 R13 2.05872 -0.00003 0.00000 0.00003 0.00003 2.05875 R14 2.53352 0.00013 0.00000 0.00040 0.00040 2.53392 R15 1.92403 -0.00011 0.00000 -0.00043 -0.00043 1.92359 R16 2.93536 -0.00004 0.00000 0.00007 0.00007 2.93543 R17 2.32893 -0.00026 0.00000 -0.00064 -0.00064 2.32829 R18 2.89296 0.00004 0.00000 0.00021 0.00021 2.89317 R19 2.80717 -0.00001 0.00000 0.00005 0.00005 2.80722 R20 2.05917 0.00001 0.00000 -0.00005 -0.00005 2.05911 R21 2.63353 0.00001 0.00000 0.00023 0.00023 2.63376 R22 2.64201 -0.00001 0.00000 -0.00024 -0.00024 2.64177 R23 2.63316 -0.00005 0.00000 -0.00025 -0.00025 2.63291 R24 2.04465 0.00003 0.00000 -0.00001 -0.00001 2.04464 R25 2.62646 0.00004 0.00000 0.00015 0.00015 2.62661 R26 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R27 2.63218 -0.00005 0.00000 -0.00018 -0.00018 2.63200 R28 2.04728 -0.00000 0.00000 -0.00002 -0.00002 2.04725 R29 2.62604 0.00005 0.00000 0.00011 0.00011 2.62614 R30 2.04766 0.00000 0.00000 -0.00003 -0.00003 2.04762 R31 2.04767 -0.00004 0.00000 0.00012 0.00012 2.04779 R32 2.79150 0.00008 0.00000 0.00020 0.00020 2.79170 R33 2.56979 0.00020 0.00000 -0.00028 -0.00028 2.56951 R34 2.86533 0.00003 0.00000 0.00051 0.00051 2.86584 R35 2.05194 -0.00001 0.00000 0.00010 0.00010 2.05204 R36 2.06408 -0.00005 0.00000 -0.00032 -0.00032 2.06376 R37 2.63488 0.00008 0.00000 0.00056 0.00056 2.63544 R38 2.64109 -0.00011 0.00000 -0.00037 -0.00037 2.64072 R39 2.63308 -0.00012 0.00000 -0.00037 -0.00037 2.63271 R40 2.04951 -0.00001 0.00000 -0.00010 -0.00010 2.04941 R41 2.62743 -0.00001 0.00000 0.00017 0.00017 2.62760 R42 2.04751 -0.00000 0.00000 -0.00003 -0.00003 2.04748 R43 2.63436 -0.00017 0.00000 -0.00046 -0.00046 2.63391 R44 2.04743 -0.00000 0.00000 -0.00004 -0.00004 2.04740 R45 2.62591 0.00002 0.00000 0.00040 0.00040 2.62631 R46 2.04755 -0.00000 0.00000 -0.00005 -0.00005 2.04750 R47 2.04883 -0.00003 0.00000 -0.00012 -0.00012 2.04872 R48 2.83900 0.00019 0.00000 0.00009 0.00009 2.83910 R49 2.33956 -0.00010 0.00000 -0.00018 -0.00018 2.33938 R50 2.63925 -0.00001 0.00000 -0.00033 -0.00033 2.63891 R51 2.63905 0.00004 0.00000 -0.00019 -0.00019 2.63887 R52 2.62623 0.00009 0.00000 0.00037 0.00037 2.62660 R53 2.04669 -0.00005 0.00000 0.00005 0.00005 2.04674 R54 2.63212 -0.00009 0.00000 -0.00029 -0.00029 2.63183 R55 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R56 2.63013 -0.00000 0.00000 0.00001 0.00001 2.63014 R57 2.04712 0.00001 0.00000 -0.00000 -0.00000 2.04712 R58 2.62885 -0.00002 0.00000 0.00000 0.00000 2.62885 R59 2.04693 -0.00000 0.00000 -0.00002 -0.00002 2.04691 R60 2.04715 -0.00015 0.00000 -0.00014 -0.00014 2.04701 A1 1.91329 0.00003 0.00000 -0.00004 -0.00004 1.91325 A2 1.93120 0.00001 0.00000 0.00020 0.00020 1.93140 A3 1.92574 -0.00002 0.00000 0.00049 0.00049 1.92623 A4 1.91463 -0.00005 0.00000 -0.00055 -0.00055 1.91409 A5 1.85140 -0.00001 0.00000 -0.00011 -0.00011 1.85128 A6 1.92596 0.00004 0.00000 -0.00002 -0.00002 1.92594 A7 1.93924 -0.00004 0.00000 -0.00031 -0.00031 1.93893 A8 1.91323 -0.00002 0.00000 -0.00004 -0.00004 1.91319 A9 1.93005 0.00002 0.00000 0.00008 0.00008 1.93013 A10 1.89523 0.00003 0.00000 0.00020 0.00020 1.89543 A11 1.89505 0.00002 0.00000 0.00011 0.00011 1.89516 A12 1.88999 -0.00000 0.00000 -0.00003 -0.00003 1.88996 A13 1.93922 0.00000 0.00000 0.00000 0.00000 1.93922 A14 1.93795 0.00000 0.00000 0.00012 0.00012 1.93806 A15 1.91800 -0.00001 0.00000 -0.00014 -0.00014 1.91787 A16 1.89371 -0.00000 0.00000 -0.00002 -0.00002 1.89370 A17 1.88545 0.00001 0.00000 0.00001 0.00001 1.88546 A18 1.88794 0.00000 0.00000 0.00003 0.00003 1.88797 A19 1.93133 -0.00002 0.00000 -0.00008 -0.00008 1.93125 A20 1.91668 0.00001 0.00000 0.00012 0.00012 1.91680 A21 1.93724 0.00005 0.00000 0.00047 0.00047 1.93770 A22 1.88631 -0.00000 0.00000 -0.00019 -0.00019 1.88612 A23 1.89795 -0.00001 0.00000 -0.00014 -0.00014 1.89781 A24 1.89316 -0.00002 0.00000 -0.00021 -0.00021 1.89295 A25 2.21127 0.00012 0.00000 -0.00010 -0.00011 2.21116 A26 2.05709 -0.00007 0.00000 -0.00063 -0.00063 2.05645 A27 2.00775 -0.00005 0.00000 0.00013 0.00013 2.00788 A28 2.04010 -0.00030 0.00000 0.00009 0.00009 2.04019 A29 2.18377 0.00013 0.00000 0.00011 0.00011 2.18387 A30 2.05907 0.00017 0.00000 -0.00018 -0.00018 2.05889 A31 1.98021 -0.00016 0.00000 -0.00113 -0.00113 1.97908 A32 2.03529 -0.00039 0.00000 0.00052 0.00052 2.03580 A33 1.77984 0.00015 0.00000 0.00007 0.00007 1.77990 A34 1.96802 0.00041 0.00000 0.00022 0.00022 1.96825 A35 1.85395 -0.00013 0.00000 -0.00087 -0.00087 1.85307 A36 1.81712 0.00014 0.00000 0.00128 0.00128 1.81840 A37 2.14043 -0.00022 0.00000 0.00107 0.00107 2.14150 A38 2.07251 0.00025 0.00000 -0.00090 -0.00090 2.07161 A39 2.06836 -0.00003 0.00000 -0.00013 -0.00013 2.06823 A40 2.10672 0.00003 0.00000 0.00000 0.00000 2.10672 A41 2.10048 -0.00002 0.00000 0.00022 0.00022 2.10070 A42 2.07598 -0.00001 0.00000 -0.00023 -0.00023 2.07576 A43 2.10055 -0.00000 0.00000 0.00007 0.00007 2.10062 A44 2.08558 -0.00000 0.00000 -0.00009 -0.00009 2.08549 A45 2.09705 0.00000 0.00000 0.00002 0.00002 2.09707 A46 2.08344 -0.00002 0.00000 -0.00004 -0.00004 2.08339 A47 2.10033 0.00002 0.00000 0.00017 0.00017 2.10051 A48 2.09941 0.00000 0.00000 -0.00013 -0.00013 2.09928 A49 2.09705 0.00002 0.00000 -0.00007 -0.00007 2.09698 A50 2.09734 -0.00001 0.00000 0.00000 0.00000 2.09735 A51 2.08878 -0.00001 0.00000 0.00006 0.00006 2.08884 A52 2.11015 -0.00000 0.00000 0.00016 0.00016 2.11032 A53 2.09232 0.00010 0.00000 0.00011 0.00011 2.09244 A54 2.08071 -0.00009 0.00000 -0.00027 -0.00027 2.08043 A55 2.01570 0.00030 0.00000 0.00090 0.00090 2.01660 A56 2.11123 -0.00046 0.00000 -0.00039 -0.00039 2.11083 A57 2.15626 0.00016 0.00000 -0.00051 -0.00051 2.15575 A58 1.99204 0.00015 0.00000 0.00122 0.00122 1.99326 A59 1.88078 0.00002 0.00000 -0.00021 -0.00021 1.88057 A60 1.89791 -0.00008 0.00000 -0.00026 -0.00026 1.89765 A61 1.90641 -0.00012 0.00000 -0.00145 -0.00145 1.90496 A62 1.91012 0.00001 0.00000 0.00067 0.00067 1.91080 A63 1.87281 0.00002 0.00000 -0.00005 -0.00005 1.87276 A64 2.10090 -0.00013 0.00000 -0.00099 -0.00099 2.09991 A65 2.10715 0.00015 0.00000 0.00119 0.00119 2.10834 A66 2.07428 -0.00002 0.00000 -0.00020 -0.00020 2.07408 A67 2.10691 0.00001 0.00000 0.00020 0.00020 2.10711 A68 2.08786 0.00002 0.00000 0.00016 0.00016 2.08802 A69 2.08841 -0.00003 0.00000 -0.00036 -0.00036 2.08804 A70 2.09458 -0.00001 0.00000 -0.00006 -0.00006 2.09452 A71 2.09122 -0.00002 0.00000 -0.00025 -0.00025 2.09097 A72 2.09738 0.00003 0.00000 0.00031 0.00031 2.09769 A73 2.08887 -0.00000 0.00000 -0.00009 -0.00009 2.08878 A74 2.09767 0.00002 0.00000 0.00020 0.00020 2.09787 A75 2.09664 -0.00002 0.00000 -0.00011 -0.00011 2.09654 A76 2.09700 0.00005 0.00000 0.00025 0.00025 2.09725 A77 2.09499 -0.00003 0.00000 -0.00027 -0.00027 2.09472 A78 2.09119 -0.00001 0.00000 0.00002 0.00002 2.09121 A79 2.10473 -0.00003 0.00000 -0.00010 -0.00011 2.10462 A80 2.09172 0.00004 0.00000 0.00036 0.00036 2.09208 A81 2.08674 -0.00001 0.00000 -0.00026 -0.00026 2.08648 A82 2.09378 0.00031 0.00000 -0.00093 -0.00093 2.09285 A83 2.12166 -0.00028 0.00000 0.00007 0.00007 2.12173 A84 2.06753 -0.00003 0.00000 0.00089 0.00089 2.06841 A85 2.06905 -0.00018 0.00000 -0.00037 -0.00037 2.06868 A86 2.12415 0.00026 0.00000 0.00004 0.00004 2.12419 A87 2.08530 -0.00007 0.00000 0.00046 0.00046 2.08575 A88 2.09852 0.00004 0.00000 -0.00035 -0.00035 2.09817 A89 2.08643 -0.00001 0.00000 0.00038 0.00038 2.08681 A90 2.09823 -0.00002 0.00000 -0.00003 -0.00003 2.09820 A91 2.09602 -0.00001 0.00000 0.00003 0.00003 2.09605 A92 2.09054 0.00002 0.00000 0.00006 0.00006 2.09060 A93 2.09659 -0.00001 0.00000 -0.00009 -0.00009 2.09650 A94 2.09219 -0.00000 0.00000 0.00012 0.00012 2.09232 A95 2.09573 -0.00000 0.00000 -0.00022 -0.00022 2.09551 A96 2.09525 0.00000 0.00000 0.00009 0.00009 2.09534 A97 2.09663 0.00001 0.00000 -0.00006 -0.00006 2.09656 A98 2.09736 -0.00001 0.00000 -0.00001 -0.00001 2.09734 A99 2.08920 -0.00000 0.00000 0.00008 0.00008 2.08928 A100 2.09734 0.00003 0.00000 -0.00019 -0.00019 2.09714 A101 2.09695 0.00003 0.00000 -0.00017 -0.00017 2.09678 A102 2.08878 -0.00006 0.00000 0.00039 0.00039 2.08917 D1 3.12776 0.00001 0.00000 -0.00299 -0.00299 3.12478 D2 -1.06058 0.00000 0.00000 -0.00296 -0.00296 -1.06354 D3 1.02201 -0.00000 0.00000 -0.00297 -0.00297 1.01904 D4 -1.04149 -0.00003 0.00000 -0.00356 -0.00356 -1.04505 D5 1.05336 -0.00003 0.00000 -0.00354 -0.00354 1.04982 D6 3.13595 -0.00004 0.00000 -0.00355 -0.00355 3.13240 D7 1.09500 0.00001 0.00000 -0.00311 -0.00311 1.09189 D8 -3.09333 0.00001 0.00000 -0.00309 -0.00309 -3.09642 D9 -1.01075 0.00000 0.00000 -0.00310 -0.00310 -1.01385 D10 -3.13091 0.00000 0.00000 -0.00201 -0.00201 -3.13292 D11 -1.02153 0.00001 0.00000 -0.00195 -0.00195 -1.02348 D12 1.06652 0.00000 0.00000 -0.00193 -0.00193 1.06459 D13 1.02837 0.00000 0.00000 -0.00189 -0.00189 1.02648 D14 3.13775 0.00000 0.00000 -0.00183 -0.00183 3.13592 D15 -1.05739 0.00000 0.00000 -0.00181 -0.00181 -1.05919 D16 -1.05175 -0.00001 0.00000 -0.00151 -0.00151 -1.05326 D17 1.05763 -0.00001 0.00000 -0.00145 -0.00145 1.05617 D18 -3.13751 -0.00001 0.00000 -0.00143 -0.00143 -3.13894 D19 -3.11263 -0.00000 0.00000 -0.00069 -0.00069 -3.11332 D20 -1.03162 -0.00001 0.00000 -0.00090 -0.00090 -1.03251 D21 1.06162 -0.00000 0.00000 -0.00078 -0.00078 1.06085 D22 -0.99949 0.00001 0.00000 -0.00097 -0.00097 -1.00046 D23 1.08152 0.00000 0.00000 -0.00117 -0.00117 1.08035 D24 -3.10842 0.00001 0.00000 -0.00105 -0.00105 -3.10947 D25 1.03419 -0.00001 0.00000 -0.00144 -0.00144 1.03275 D26 3.11520 -0.00002 0.00000 -0.00164 -0.00164 3.11356 D27 -1.07474 -0.00001 0.00000 -0.00152 -0.00152 -1.07626 D28 -1.04812 0.00003 0.00000 0.00337 0.00337 -1.04474 D29 2.22797 0.00000 0.00000 0.00909 0.00909 2.23706 D30 -3.11907 0.00001 0.00000 0.00322 0.00322 -3.11585 D31 0.15702 -0.00001 0.00000 0.00894 0.00894 0.16596 D32 1.09145 0.00005 0.00000 0.00395 0.00395 1.09540 D33 -1.91564 0.00003 0.00000 0.00966 0.00966 -1.90598 D34 -3.10748 0.00002 0.00000 0.00183 0.00183 -3.10565 D35 0.00982 0.00004 0.00000 0.00239 0.00239 0.01221 D36 -0.09710 0.00004 0.00000 -0.00380 -0.00380 -0.10090 D37 3.02020 0.00006 0.00000 -0.00324 -0.00324 3.01696 D38 1.48534 0.00008 0.00000 0.00639 0.00639 1.49173 D39 -0.84572 0.00003 0.00000 0.00673 0.00673 -0.83899 D40 -2.81183 -0.00006 0.00000 0.00493 0.00493 -2.80691 D41 -1.63375 0.00006 0.00000 0.00586 0.00586 -1.62789 D42 2.31837 0.00002 0.00000 0.00621 0.00621 2.32457 D43 0.35226 -0.00007 0.00000 0.00440 0.00440 0.35666 D44 -0.03049 0.00006 0.00000 -0.01340 -0.01340 -0.04389 D45 3.04416 0.00003 0.00000 -0.01283 -0.01283 3.03133 D46 2.33209 -0.00027 0.00000 -0.01356 -0.01356 2.31853 D47 -0.87644 -0.00030 0.00000 -0.01299 -0.01299 -0.88943 D48 -1.97155 0.00004 0.00000 -0.01243 -0.01243 -1.98398 D49 1.10310 0.00000 0.00000 -0.01186 -0.01186 1.09124 D50 -1.74639 -0.00014 0.00000 -0.00106 -0.00106 -1.74745 D51 1.39239 -0.00026 0.00000 -0.00215 -0.00215 1.39024 D52 2.20029 0.00007 0.00000 -0.00011 -0.00011 2.20018 D53 -0.94411 -0.00005 0.00000 -0.00120 -0.00120 -0.94531 D54 0.19838 -0.00005 0.00000 0.00008 0.00008 0.19846 D55 -2.94602 -0.00017 0.00000 -0.00102 -0.00102 -2.94704 D56 3.08633 0.00001 0.00000 0.00082 0.00082 3.08715 D57 -0.06053 -0.00001 0.00000 0.00051 0.00051 -0.06002 D58 0.01153 0.00004 0.00000 0.00028 0.00028 0.01181 D59 -3.13534 0.00002 0.00000 -0.00002 -0.00002 -3.13536 D60 -3.09354 0.00001 0.00000 -0.00105 -0.00105 -3.09459 D61 0.04789 -0.00004 0.00000 -0.00151 -0.00151 0.04637 D62 -0.01609 -0.00003 0.00000 -0.00046 -0.00046 -0.01654 D63 3.12534 -0.00008 0.00000 -0.00092 -0.00092 3.12442 D64 -0.00048 -0.00002 0.00000 0.00008 0.00008 -0.00040 D65 3.13703 -0.00002 0.00000 -0.00003 -0.00003 3.13699 D66 -3.13688 0.00001 0.00000 0.00038 0.00038 -3.13649 D67 0.00063 0.00000 0.00000 0.00027 0.00027 0.00090 D68 -0.00626 -0.00001 0.00000 -0.00028 -0.00028 -0.00654 D69 3.13834 0.00001 0.00000 0.00029 0.00029 3.13864 D70 3.13944 -0.00001 0.00000 -0.00016 -0.00016 3.13928 D71 0.00086 0.00001 0.00000 0.00041 0.00041 0.00127 D72 0.00176 0.00002 0.00000 0.00011 0.00011 0.00186 D73 -3.13332 0.00003 0.00000 0.00046 0.00046 -3.13286 D74 3.14033 0.00000 0.00000 -0.00046 -0.00046 3.13987 D75 0.00526 0.00001 0.00000 -0.00011 -0.00011 0.00515 D76 0.00958 0.00000 0.00000 0.00027 0.00027 0.00985 D77 -3.13184 0.00005 0.00000 0.00073 0.00073 -3.13111 D78 -3.13850 -0.00001 0.00000 -0.00008 -0.00008 -3.13858 D79 0.00326 0.00005 0.00000 0.00038 0.00038 0.00364 D80 1.11978 -0.00008 0.00000 -0.00113 -0.00113 1.11865 D81 -3.04285 -0.00012 0.00000 -0.00234 -0.00234 -3.04519 D82 -1.01812 -0.00013 0.00000 -0.00265 -0.00265 -1.02077 D83 -2.01892 0.00004 0.00000 -0.00001 -0.00001 -2.01893 D84 0.10163 0.00000 0.00000 -0.00122 -0.00122 0.10042 D85 2.12636 -0.00001 0.00000 -0.00153 -0.00153 2.12483 D86 2.89359 0.00019 0.00000 0.00579 0.00579 2.89938 D87 -0.22549 0.00006 0.00000 0.00451 0.00451 -0.22099 D88 -0.25105 0.00006 0.00000 0.00461 0.00461 -0.24643 D89 2.91306 -0.00007 0.00000 0.00333 0.00333 2.91639 D90 -2.06942 -0.00000 0.00000 -0.00018 -0.00018 -2.06960 D91 1.11717 -0.00001 0.00000 -0.00025 -0.00025 1.11692 D92 2.10743 -0.00004 0.00000 0.00033 0.00033 2.10776 D93 -0.98916 -0.00005 0.00000 0.00025 0.00025 -0.98891 D94 0.06180 -0.00000 0.00000 0.00085 0.00085 0.06264 D95 -3.03479 -0.00001 0.00000 0.00077 0.00077 -3.03403 D96 -3.09856 -0.00003 0.00000 -0.00062 -0.00062 -3.09918 D97 0.03918 -0.00004 0.00000 -0.00127 -0.00127 0.03791 D98 -0.00113 -0.00003 0.00000 -0.00050 -0.00050 -0.00163 D99 3.13661 -0.00003 0.00000 -0.00115 -0.00115 3.13546 D100 3.09992 0.00002 0.00000 0.00064 0.00064 3.10056 D101 -0.04038 0.00001 0.00000 0.00105 0.00105 -0.03933 D102 0.00266 0.00002 0.00000 0.00058 0.00058 0.00324 D103 -3.13765 0.00001 0.00000 0.00100 0.00100 -3.13666 D104 -0.00090 0.00002 0.00000 0.00026 0.00026 -0.00063 D105 -3.13990 -0.00000 0.00000 -0.00056 -0.00056 -3.14046 D106 -3.13863 0.00002 0.00000 0.00091 0.00091 -3.13772 D107 0.00555 0.00000 0.00000 0.00009 0.00009 0.00564 D108 0.00142 0.00000 0.00000 -0.00010 -0.00010 0.00132 D109 -3.14039 -0.00001 0.00000 -0.00008 -0.00008 -3.14047 D110 3.14041 0.00002 0.00000 0.00073 0.00073 3.14114 D111 -0.00140 0.00001 0.00000 0.00075 0.00075 -0.00065 D112 0.00010 -0.00001 0.00000 0.00018 0.00018 0.00028 D113 3.13773 -0.00000 0.00000 -0.00027 -0.00027 3.13746 D114 -3.14128 0.00000 0.00000 0.00016 0.00016 -3.14112 D115 -0.00365 0.00001 0.00000 -0.00029 -0.00029 -0.00393 D116 -0.00216 -0.00000 0.00000 -0.00043 -0.00043 -0.00259 D117 3.13815 0.00001 0.00000 -0.00084 -0.00084 3.13731 D118 -3.13980 -0.00001 0.00000 0.00002 0.00002 -3.13978 D119 0.00051 -0.00000 0.00000 -0.00039 -0.00039 0.00012 D120 2.23675 -0.00014 0.00000 -0.00696 -0.00696 2.22979 D121 -1.00929 -0.00013 0.00000 -0.00556 -0.00556 -1.01485 D122 -0.92666 -0.00001 0.00000 -0.00572 -0.00572 -0.93239 D123 2.11048 -0.00000 0.00000 -0.00432 -0.00432 2.10616 D124 3.06368 0.00004 0.00000 0.00137 0.00137 3.06505 D125 -0.08049 0.00003 0.00000 0.00136 0.00136 -0.07912 D126 0.02416 0.00001 0.00000 0.00002 0.00002 0.02417 D127 -3.12001 0.00000 0.00000 0.00001 0.00001 -3.12000 D128 -3.03956 -0.00002 0.00000 -0.00148 -0.00148 -3.04105 D129 0.08571 -0.00001 0.00000 0.00054 0.00054 0.08625 D130 -0.00337 -0.00002 0.00000 -0.00011 -0.00011 -0.00348 D131 3.12190 -0.00000 0.00000 0.00191 0.00191 3.12381 D132 -0.02560 -0.00000 0.00000 -0.00000 -0.00000 -0.02560 D133 3.12408 -0.00001 0.00000 -0.00000 -0.00000 3.12407 D134 3.11858 0.00001 0.00000 0.00000 0.00000 3.11859 D135 -0.01492 0.00000 0.00000 0.00000 0.00000 -0.01492 D136 0.00612 -0.00001 0.00000 0.00009 0.00009 0.00620 D137 -3.13102 -0.00001 0.00000 -0.00034 -0.00034 -3.13135 D138 3.13960 -0.00000 0.00000 0.00009 0.00009 3.13969 D139 0.00246 0.00000 0.00000 -0.00033 -0.00033 0.00213 D140 0.01466 0.00000 0.00000 -0.00018 -0.00018 0.01449 D141 -3.12790 0.00001 0.00000 -0.00070 -0.00070 -3.12861 D142 -3.13139 -0.00000 0.00000 0.00024 0.00024 -3.13114 D143 0.00923 0.00000 0.00000 -0.00028 -0.00028 0.00895 D144 -0.01601 0.00001 0.00000 0.00019 0.00019 -0.01581 D145 -3.14135 -0.00001 0.00000 -0.00182 -0.00182 3.14001 D146 3.12656 0.00001 0.00000 0.00072 0.00072 3.12727 D147 0.00121 -0.00001 0.00000 -0.00130 -0.00130 -0.00009 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.072985 0.001800 NO RMS Displacement 0.011662 0.001200 NO Predicted change in Energy=-6.965771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938689 0.000483 2.045582 2 6 0 -3.533096 1.379587 1.725155 3 1 0 -3.944899 1.404284 0.717425 4 1 0 -4.332231 1.608097 2.433751 5 1 0 -2.769462 2.155480 1.808107 6 6 0 -2.347889 0.010486 3.461178 7 1 0 -1.909501 -0.958820 3.711582 8 1 0 -1.574603 0.776150 3.558127 9 1 0 -3.131801 0.224606 4.188903 10 6 0 -4.015475 -1.091557 1.942059 11 1 0 -3.599176 -2.068611 2.197862 12 1 0 -4.828893 -0.876975 2.638784 13 1 0 -4.427742 -1.139662 0.934784 14 7 0 -1.808517 -0.300372 1.130593 15 6 0 -1.859974 -0.380183 -0.206931 16 6 0 -0.543571 -0.759009 -0.939394 17 6 0 -0.313947 -2.269701 -1.034512 18 6 0 -1.181676 -3.200435 -0.465955 19 6 0 -0.967747 -4.567063 -0.632628 20 6 0 0.117701 -5.023205 -1.371326 21 6 0 0.985873 -4.100851 -1.950478 22 6 0 0.766883 -2.738265 -1.787214 23 1 0 1.446413 -2.034096 -2.252694 24 1 0 1.831538 -4.442043 -2.535742 25 1 0 0.285489 -6.085902 -1.498566 26 1 0 -1.652391 -5.273436 -0.178336 27 1 0 -2.031173 -2.870938 0.117534 28 7 0 0.678861 -0.015648 -0.539593 29 6 0 1.078375 1.084858 -1.440539 30 6 0 0.076171 2.220446 -1.517416 31 6 0 -0.532749 2.541040 -2.730423 32 6 0 -1.416425 3.614223 -2.821640 33 6 0 -1.700473 4.378776 -1.695511 34 6 0 -1.096105 4.066542 -0.478984 35 6 0 -0.213597 2.996445 -0.391977 36 1 0 0.253907 2.764931 0.558385 37 1 0 -1.310523 4.660972 0.401145 38 1 0 -2.388009 5.213411 -1.762686 39 1 0 -1.881885 3.849330 -3.771376 40 1 0 -0.312748 1.950977 -3.613353 41 1 0 2.029505 1.472506 -1.088050 42 1 0 1.244155 0.677130 -2.440011 43 6 0 1.360692 -0.346885 0.589228 44 6 0 2.744455 0.193199 0.814323 45 6 0 3.020414 0.838048 2.021841 46 6 0 4.310705 1.270306 2.305085 47 6 0 5.341004 1.034743 1.398102 48 6 0 5.075125 0.371933 0.203475 49 6 0 3.779869 -0.039797 -0.093224 50 1 0 3.580413 -0.553809 -1.025639 51 1 0 5.875156 0.175609 -0.499858 52 1 0 6.348278 1.363450 1.623630 53 1 0 4.513612 1.784238 3.236802 54 1 0 2.221930 1.001289 2.735178 55 8 0 0.877977 -1.107699 1.438148 56 1 0 -0.743455 -0.417869 -1.954765 57 8 0 -2.869825 -0.200461 -0.889510 58 1 0 -0.924667 -0.587865 1.545711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1561258 0.1454782 0.1096887 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.4168442739 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999974 0.000905 0.000102 0.007193 Ang= 0.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47521200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2444 2389. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 6.21D-14 for 3173 3137. Error on total polarization charges = 0.02367 SCF Done: E(RB3LYP) = -1267.99974868 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038100 -0.000020945 -0.000009611 2 6 0.000056524 -0.000062717 -0.000013288 3 1 0.000009453 0.000008628 0.000006474 4 1 -0.000019161 -0.000007040 -0.000015651 5 1 -0.000015204 -0.000014496 0.000015406 6 6 -0.000036954 0.000002812 -0.000018605 7 1 -0.000007606 -0.000006912 -0.000001299 8 1 0.000005230 -0.000004441 0.000010591 9 1 -0.000009957 0.000003920 0.000000502 10 6 0.000023117 0.000022967 -0.000021044 11 1 0.000006255 -0.000009472 0.000015476 12 1 0.000003884 0.000014702 0.000008164 13 1 -0.000000057 0.000000972 0.000004293 14 7 -0.000003383 0.000055131 0.000018027 15 6 -0.000112832 -0.000085953 -0.000073341 16 6 -0.000039546 -0.000039607 -0.000020093 17 6 0.000048229 0.000005347 -0.000062349 18 6 0.000034495 -0.000034996 0.000076527 19 6 -0.000012153 0.000022395 -0.000014588 20 6 0.000017869 -0.000032309 -0.000003560 21 6 0.000010549 0.000015269 -0.000031440 22 6 -0.000028752 -0.000065468 0.000054365 23 1 0.000060580 0.000027843 -0.000023352 24 1 0.000002538 -0.000014051 0.000001734 25 1 -0.000011482 0.000014160 -0.000011158 26 1 0.000002039 0.000000324 -0.000009615 27 1 -0.000020080 0.000004670 0.000051848 28 7 0.000269149 0.000127476 0.000150920 29 6 -0.000117801 0.000069810 0.000118538 30 6 0.000134675 0.000029106 -0.000092271 31 6 -0.000048989 -0.000019392 0.000000575 32 6 -0.000043205 -0.000010305 0.000000441 33 6 -0.000006001 0.000019158 -0.000056168 34 6 0.000052529 -0.000077796 -0.000020788 35 6 0.000024710 0.000001739 0.000018705 36 1 -0.000008791 0.000020728 -0.000007714 37 1 -0.000026551 0.000009603 -0.000012286 38 1 0.000001046 -0.000004572 0.000012416 39 1 0.000008366 0.000008402 0.000010661 40 1 0.000004817 -0.000022065 -0.000028802 41 1 0.000061593 0.000028657 0.000011685 42 1 0.000022962 0.000016560 -0.000016214 43 6 -0.000059896 0.000043031 -0.000054506 44 6 -0.000069380 0.000089754 -0.000108982 45 6 -0.000085857 -0.000050215 0.000011439 46 6 -0.000038615 0.000039344 -0.000000255 47 6 -0.000028954 0.000000252 0.000029648 48 6 0.000083718 0.000018998 0.000003980 49 6 -0.000062897 -0.000120548 -0.000019211 50 1 -0.000053080 -0.000032210 -0.000024599 51 1 -0.000006105 -0.000003417 -0.000021806 52 1 0.000004903 -0.000015209 -0.000010913 53 1 -0.000000312 0.000000836 0.000007012 54 1 0.000025439 -0.000056016 -0.000017770 55 8 -0.000033016 -0.000017704 0.000079086 56 1 -0.000007248 -0.000008317 0.000031212 57 8 0.000082877 0.000106850 0.000076689 58 1 -0.000005579 0.000006732 -0.000005135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269149 RMS 0.000047865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424743 RMS 0.000058770 Search for a local minimum. Step number 68 out of a maximum of 319 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 64 65 66 67 68 DE= -1.60D-05 DEPred=-6.97D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 3.3636D-01 1.3267D-01 Trust test= 2.29D+00 RLast= 4.42D-02 DXMaxT set to 2.00D-01 ITU= 1 -1 1 0 1 1 1 -1 0 -1 -1 0 0 0 1 1 0 -1 -1 1 ITU= 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00145 0.00218 0.00287 0.00322 0.00356 Eigenvalues --- 0.00399 0.00409 0.00850 0.00962 0.01262 Eigenvalues --- 0.01555 0.01718 0.01771 0.01792 0.02013 Eigenvalues --- 0.02108 0.02160 0.02253 0.02271 0.02277 Eigenvalues --- 0.02289 0.02292 0.02293 0.02298 0.02298 Eigenvalues --- 0.02301 0.02304 0.02306 0.02307 0.02309 Eigenvalues --- 0.02310 0.02316 0.02320 0.02332 0.02335 Eigenvalues --- 0.02360 0.02404 0.02438 0.02577 0.03463 Eigenvalues --- 0.04223 0.04630 0.04749 0.05466 0.05481 Eigenvalues --- 0.05534 0.05555 0.05614 0.05677 0.05695 Eigenvalues --- 0.05783 0.06165 0.06553 0.06633 0.06921 Eigenvalues --- 0.06948 0.08691 0.10521 0.13344 0.14972 Eigenvalues --- 0.15193 0.15399 0.15625 0.15752 0.15918 Eigenvalues --- 0.15954 0.15974 0.15992 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16010 0.16012 0.16018 0.16027 0.16034 Eigenvalues --- 0.16065 0.16089 0.16165 0.16304 0.16457 Eigenvalues --- 0.16685 0.19258 0.21391 0.21853 0.21955 Eigenvalues --- 0.22007 0.22022 0.22053 0.22217 0.22750 Eigenvalues --- 0.23082 0.23216 0.23712 0.23746 0.24372 Eigenvalues --- 0.25406 0.25470 0.25887 0.26934 0.28619 Eigenvalues --- 0.29056 0.29411 0.29642 0.29828 0.30804 Eigenvalues --- 0.31164 0.31818 0.33010 0.33964 0.34323 Eigenvalues --- 0.34890 0.35032 0.35058 0.35071 0.35093 Eigenvalues --- 0.35155 0.35184 0.35218 0.35305 0.35465 Eigenvalues --- 0.35751 0.35911 0.35960 0.35961 0.35977 Eigenvalues --- 0.35981 0.35997 0.36005 0.36012 0.36014 Eigenvalues --- 0.36033 0.36054 0.36112 0.36339 0.36448 Eigenvalues --- 0.37502 0.38605 0.40857 0.42699 0.43178 Eigenvalues --- 0.43671 0.43711 0.43923 0.44313 0.44514 Eigenvalues --- 0.44929 0.45373 0.46973 0.47588 0.48111 Eigenvalues --- 0.48196 0.48275 0.48371 0.48464 0.48522 Eigenvalues --- 0.48883 0.49639 0.50483 0.59402 0.69874 Eigenvalues --- 0.76803 0.93948 0.95401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 RFO step: Lambda=-5.53807129D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.23973 0.00000 0.04338 0.35865 0.35825 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02772059 RMS(Int)= 0.00015804 Iteration 2 RMS(Cart)= 0.00028697 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90177 -0.00002 0.00018 0.00000 0.00018 2.90195 R2 2.89878 0.00005 0.00033 0.00000 0.00033 2.89911 R3 2.90473 0.00004 0.00008 0.00000 0.00008 2.90481 R4 2.80611 -0.00007 0.00014 0.00000 0.00014 2.80625 R5 2.05773 0.00001 -0.00008 0.00000 -0.00008 2.05765 R6 2.06399 -0.00000 0.00018 0.00000 0.00018 2.06418 R7 2.06320 0.00002 0.00002 0.00000 0.00002 2.06322 R8 2.06529 0.00001 0.00006 0.00000 0.00006 2.06535 R9 2.06457 0.00001 0.00013 0.00000 0.00013 2.06470 R10 2.06140 0.00001 0.00007 0.00000 0.00007 2.06148 R11 2.06437 -0.00001 -0.00004 0.00000 -0.00004 2.06432 R12 2.06415 0.00001 0.00009 0.00000 0.00009 2.06424 R13 2.05875 0.00000 0.00001 0.00000 0.00001 2.05875 R14 2.53392 0.00002 -0.00040 0.00000 -0.00040 2.53352 R15 1.92359 0.00000 0.00047 0.00000 0.00047 1.92406 R16 2.93543 0.00001 0.00032 0.00000 0.00032 2.93575 R17 2.32829 0.00015 0.00113 0.00000 0.00113 2.32942 R18 2.89317 -0.00001 -0.00067 0.00000 -0.00067 2.89250 R19 2.80722 -0.00009 0.00105 0.00000 0.00105 2.80827 R20 2.05911 0.00001 -0.00002 0.00000 -0.00002 2.05909 R21 2.63376 -0.00009 -0.00081 0.00000 -0.00081 2.63295 R22 2.64177 0.00004 0.00053 0.00000 0.00053 2.64231 R23 2.63291 0.00004 0.00034 0.00000 0.00034 2.63325 R24 2.04464 0.00003 0.00024 0.00000 0.00024 2.04488 R25 2.62661 0.00004 -0.00002 0.00000 -0.00002 2.62659 R26 2.04761 0.00000 0.00005 0.00000 0.00005 2.04766 R27 2.63200 0.00001 0.00025 0.00000 0.00025 2.63225 R28 2.04725 0.00001 0.00006 0.00000 0.00006 2.04731 R29 2.62614 0.00003 0.00006 0.00000 0.00006 2.62620 R30 2.04762 0.00001 0.00009 0.00000 0.00009 2.04772 R31 2.04779 -0.00003 -0.00043 0.00000 -0.00043 2.04737 R32 2.79170 -0.00007 -0.00198 0.00000 -0.00198 2.78972 R33 2.56951 0.00035 0.00066 0.00000 0.00066 2.57017 R34 2.86584 -0.00015 -0.00125 0.00000 -0.00125 2.86459 R35 2.05204 -0.00006 0.00007 0.00000 0.00007 2.05211 R36 2.06376 0.00002 0.00025 0.00000 0.00025 2.06401 R37 2.63544 -0.00007 -0.00038 0.00000 -0.00038 2.63506 R38 2.64072 -0.00005 -0.00074 0.00000 -0.00074 2.63998 R39 2.63271 -0.00001 -0.00041 0.00000 -0.00041 2.63231 R40 2.04941 0.00003 0.00017 0.00000 0.00017 2.04958 R41 2.62760 -0.00002 0.00011 0.00000 0.00011 2.62771 R42 2.04748 0.00001 0.00012 0.00000 0.00012 2.04760 R43 2.63391 -0.00003 -0.00056 0.00000 -0.00056 2.63335 R44 2.04740 0.00001 0.00007 0.00000 0.00007 2.04747 R45 2.62631 -0.00007 -0.00036 0.00000 -0.00036 2.62595 R46 2.04750 0.00002 0.00014 0.00000 0.00014 2.04764 R47 2.04872 0.00001 0.00039 0.00000 0.00039 2.04911 R48 2.83910 0.00021 0.00085 0.00000 0.00085 2.83995 R49 2.33938 -0.00005 0.00081 0.00000 0.00081 2.34019 R50 2.63891 0.00009 0.00113 0.00000 0.00113 2.64004 R51 2.63887 0.00012 0.00029 0.00000 0.00029 2.63916 R52 2.62660 -0.00001 -0.00031 0.00000 -0.00031 2.62629 R53 2.04674 -0.00006 -0.00056 0.00000 -0.00056 2.04617 R54 2.63183 0.00001 0.00024 0.00000 0.00024 2.63207 R55 2.04701 0.00000 0.00003 0.00000 0.00003 2.04704 R56 2.63014 0.00003 0.00020 0.00000 0.00020 2.63034 R57 2.04712 0.00001 0.00006 0.00000 0.00006 2.04718 R58 2.62885 -0.00003 -0.00017 0.00000 -0.00017 2.62868 R59 2.04691 0.00001 0.00006 0.00000 0.00006 2.04697 R60 2.04701 -0.00004 -0.00025 0.00000 -0.00025 2.04676 A1 1.91325 0.00001 0.00016 0.00000 0.00016 1.91342 A2 1.93140 0.00001 -0.00001 0.00000 -0.00001 1.93139 A3 1.92623 -0.00004 -0.00083 0.00000 -0.00083 1.92541 A4 1.91409 0.00000 0.00069 0.00000 0.00069 1.91478 A5 1.85128 0.00000 -0.00025 0.00000 -0.00025 1.85103 A6 1.92594 0.00002 0.00023 0.00000 0.00023 1.92617 A7 1.93893 0.00002 0.00088 0.00000 0.00088 1.93981 A8 1.91319 -0.00004 -0.00026 0.00000 -0.00026 1.91293 A9 1.93013 0.00000 -0.00000 0.00000 -0.00000 1.93013 A10 1.89543 0.00001 -0.00028 0.00000 -0.00028 1.89515 A11 1.89516 0.00000 0.00031 0.00000 0.00031 1.89547 A12 1.88996 0.00001 -0.00068 0.00000 -0.00068 1.88928 A13 1.93922 0.00001 -0.00026 0.00000 -0.00026 1.93895 A14 1.93806 -0.00002 -0.00002 0.00000 -0.00002 1.93804 A15 1.91787 0.00001 0.00035 0.00000 0.00035 1.91822 A16 1.89370 0.00000 -0.00006 0.00000 -0.00006 1.89364 A17 1.88546 -0.00001 -0.00003 0.00000 -0.00003 1.88543 A18 1.88797 0.00000 0.00003 0.00000 0.00003 1.88800 A19 1.93125 -0.00001 -0.00015 0.00000 -0.00015 1.93109 A20 1.91680 0.00001 -0.00024 0.00000 -0.00024 1.91656 A21 1.93770 -0.00000 -0.00048 0.00000 -0.00048 1.93722 A22 1.88612 0.00001 0.00050 0.00000 0.00050 1.88662 A23 1.89781 0.00000 0.00013 0.00000 0.00013 1.89794 A24 1.89295 -0.00001 0.00029 0.00000 0.00029 1.89324 A25 2.21116 0.00005 0.00072 0.00000 0.00074 2.21190 A26 2.05645 -0.00003 0.00167 0.00000 0.00169 2.05814 A27 2.00788 -0.00002 -0.00100 0.00000 -0.00099 2.00689 A28 2.04019 -0.00012 0.00022 0.00000 0.00022 2.04041 A29 2.18387 0.00000 -0.00001 0.00000 -0.00001 2.18386 A30 2.05889 0.00012 -0.00019 0.00000 -0.00019 2.05870 A31 1.97908 0.00004 0.00226 0.00000 0.00226 1.98135 A32 2.03580 -0.00021 -0.00324 0.00000 -0.00324 2.03256 A33 1.77990 0.00007 -0.00015 0.00000 -0.00015 1.77975 A34 1.96825 0.00015 0.00010 0.00000 0.00010 1.96834 A35 1.85307 -0.00006 0.00294 0.00000 0.00295 1.85602 A36 1.81840 0.00001 -0.00164 0.00000 -0.00164 1.81676 A37 2.14150 -0.00011 -0.00219 0.00000 -0.00219 2.13930 A38 2.07161 0.00007 0.00203 0.00000 0.00203 2.07364 A39 2.06823 0.00004 0.00001 0.00000 0.00001 2.06824 A40 2.10672 -0.00000 0.00022 0.00000 0.00022 2.10694 A41 2.10070 -0.00005 -0.00059 0.00000 -0.00059 2.10010 A42 2.07576 0.00005 0.00037 0.00000 0.00037 2.07612 A43 2.10062 -0.00001 -0.00005 0.00000 -0.00005 2.10057 A44 2.08549 0.00001 0.00018 0.00000 0.00018 2.08567 A45 2.09707 -0.00001 -0.00014 0.00000 -0.00014 2.09693 A46 2.08339 0.00000 -0.00014 0.00000 -0.00014 2.08326 A47 2.10051 -0.00001 -0.00033 0.00000 -0.00033 2.10017 A48 2.09928 0.00001 0.00047 0.00000 0.00047 2.09975 A49 2.09698 -0.00001 0.00009 0.00000 0.00009 2.09707 A50 2.09735 0.00001 0.00038 0.00000 0.00038 2.09773 A51 2.08884 -0.00001 -0.00047 0.00000 -0.00047 2.08837 A52 2.11032 -0.00003 -0.00015 0.00000 -0.00015 2.11017 A53 2.09244 0.00003 0.00050 0.00000 0.00050 2.09294 A54 2.08043 -0.00001 -0.00036 0.00000 -0.00036 2.08008 A55 2.01660 -0.00018 -0.00286 0.00000 -0.00282 2.01378 A56 2.11083 -0.00008 -0.00051 0.00000 -0.00047 2.11036 A57 2.15575 0.00027 0.00325 0.00000 0.00330 2.15904 A58 1.99326 -0.00004 -0.00248 0.00000 -0.00248 1.99078 A59 1.88057 0.00004 0.00067 0.00000 0.00067 1.88124 A60 1.89765 -0.00000 0.00157 0.00000 0.00158 1.89923 A61 1.90496 0.00006 0.00057 0.00000 0.00057 1.90553 A62 1.91080 -0.00005 0.00004 0.00000 0.00004 1.91083 A63 1.87276 -0.00000 -0.00025 0.00000 -0.00025 1.87251 A64 2.09991 -0.00003 0.00019 0.00000 0.00019 2.10010 A65 2.10834 -0.00001 -0.00102 0.00000 -0.00102 2.10732 A66 2.07408 0.00004 0.00075 0.00000 0.00075 2.07483 A67 2.10711 -0.00002 -0.00055 0.00000 -0.00055 2.10656 A68 2.08802 -0.00001 -0.00097 0.00000 -0.00097 2.08705 A69 2.08804 0.00004 0.00153 0.00000 0.00153 2.08957 A70 2.09452 -0.00001 -0.00001 0.00000 -0.00001 2.09451 A71 2.09097 0.00001 0.00124 0.00000 0.00124 2.09222 A72 2.09769 -0.00001 -0.00123 0.00000 -0.00123 2.09646 A73 2.08878 -0.00000 0.00017 0.00000 0.00017 2.08895 A74 2.09787 -0.00000 -0.00084 0.00000 -0.00084 2.09702 A75 2.09654 0.00000 0.00068 0.00000 0.00068 2.09721 A76 2.09725 0.00001 -0.00008 0.00000 -0.00008 2.09717 A77 2.09472 0.00002 0.00083 0.00000 0.00083 2.09555 A78 2.09121 -0.00003 -0.00075 0.00000 -0.00075 2.09045 A79 2.10462 -0.00001 -0.00028 0.00000 -0.00028 2.10434 A80 2.09208 0.00001 -0.00030 0.00000 -0.00030 2.09178 A81 2.08648 -0.00000 0.00058 0.00000 0.00058 2.08706 A82 2.09285 0.00042 0.00431 0.00000 0.00432 2.09717 A83 2.12173 -0.00018 -0.00067 0.00000 -0.00067 2.12106 A84 2.06841 -0.00025 -0.00360 0.00000 -0.00359 2.06482 A85 2.06868 -0.00002 -0.00117 0.00000 -0.00117 2.06751 A86 2.12419 0.00014 0.00240 0.00000 0.00240 2.12659 A87 2.08575 -0.00012 -0.00126 0.00000 -0.00126 2.08450 A88 2.09817 0.00008 0.00099 0.00000 0.00099 2.09917 A89 2.08681 -0.00004 -0.00107 0.00000 -0.00107 2.08574 A90 2.09820 -0.00004 0.00007 0.00000 0.00007 2.09827 A91 2.09605 -0.00002 -0.00033 0.00000 -0.00033 2.09572 A92 2.09060 0.00001 0.00017 0.00000 0.00017 2.09077 A93 2.09650 0.00001 0.00017 0.00000 0.00017 2.09666 A94 2.09232 -0.00001 -0.00024 0.00000 -0.00024 2.09208 A95 2.09551 0.00002 0.00051 0.00000 0.00051 2.09603 A96 2.09534 -0.00001 -0.00027 0.00000 -0.00027 2.09507 A97 2.09656 0.00002 0.00036 0.00000 0.00036 2.09692 A98 2.09734 -0.00001 -0.00027 0.00000 -0.00027 2.09707 A99 2.08928 -0.00001 -0.00009 0.00000 -0.00009 2.08919 A100 2.09714 0.00004 0.00044 0.00000 0.00044 2.09759 A101 2.09678 0.00002 0.00102 0.00000 0.00102 2.09781 A102 2.08917 -0.00006 -0.00150 0.00000 -0.00150 2.08767 D1 3.12478 0.00000 0.00582 0.00000 0.00582 3.13060 D2 -1.06354 -0.00000 0.00586 0.00000 0.00586 -1.05767 D3 1.01904 -0.00001 0.00485 0.00000 0.00485 1.02389 D4 -1.04505 0.00001 0.00679 0.00000 0.00679 -1.03826 D5 1.04982 0.00001 0.00683 0.00000 0.00683 1.05665 D6 3.13240 0.00000 0.00581 0.00000 0.00581 3.13821 D7 1.09189 0.00001 0.00651 0.00000 0.00651 1.09840 D8 -3.09642 0.00001 0.00655 0.00000 0.00655 -3.08987 D9 -1.01385 -0.00000 0.00554 0.00000 0.00554 -1.00831 D10 -3.13292 0.00002 0.00602 0.00000 0.00602 -3.12690 D11 -1.02348 0.00002 0.00574 0.00000 0.00574 -1.01774 D12 1.06459 0.00002 0.00599 0.00000 0.00599 1.07058 D13 1.02648 0.00001 0.00548 0.00000 0.00548 1.03197 D14 3.13592 0.00000 0.00521 0.00000 0.00521 3.14113 D15 -1.05919 0.00000 0.00546 0.00000 0.00546 -1.05374 D16 -1.05326 -0.00001 0.00498 0.00000 0.00498 -1.04828 D17 1.05617 -0.00002 0.00471 0.00000 0.00471 1.06088 D18 -3.13894 -0.00002 0.00496 0.00000 0.00496 -3.13399 D19 -3.11332 -0.00002 0.00190 0.00000 0.00190 -3.11143 D20 -1.03251 -0.00002 0.00227 0.00000 0.00227 -1.03025 D21 1.06085 -0.00002 0.00216 0.00000 0.00216 1.06301 D22 -1.00046 -0.00000 0.00255 0.00000 0.00255 -0.99791 D23 1.08035 0.00000 0.00292 0.00000 0.00292 1.08327 D24 -3.10947 0.00000 0.00281 0.00000 0.00281 -3.10666 D25 1.03275 0.00001 0.00279 0.00000 0.00279 1.03554 D26 3.11356 0.00002 0.00316 0.00000 0.00316 3.11672 D27 -1.07626 0.00002 0.00305 0.00000 0.00305 -1.07321 D28 -1.04474 -0.00000 -0.00188 0.00000 -0.00189 -1.04663 D29 2.23706 -0.00001 -0.01552 0.00000 -0.01552 2.22154 D30 -3.11585 0.00000 -0.00150 0.00000 -0.00150 -3.11734 D31 0.16596 -0.00001 -0.01513 0.00000 -0.01513 0.15083 D32 1.09540 -0.00001 -0.00230 0.00000 -0.00230 1.09310 D33 -1.90598 -0.00002 -0.01593 0.00000 -0.01593 -1.92192 D34 -3.10565 -0.00005 -0.00661 0.00000 -0.00662 -3.11227 D35 0.01221 -0.00003 -0.00619 0.00000 -0.00620 0.00602 D36 -0.10090 -0.00004 0.00685 0.00000 0.00685 -0.09405 D37 3.01696 -0.00002 0.00727 0.00000 0.00727 3.02424 D38 1.49173 0.00001 -0.01720 0.00000 -0.01720 1.47453 D39 -0.83899 -0.00004 -0.01637 0.00000 -0.01637 -0.85536 D40 -2.80691 -0.00000 -0.01288 0.00000 -0.01288 -2.81979 D41 -1.62789 -0.00001 -0.01759 0.00000 -0.01759 -1.64548 D42 2.32457 -0.00006 -0.01676 0.00000 -0.01676 2.30782 D43 0.35666 -0.00002 -0.01327 0.00000 -0.01327 0.34339 D44 -0.04389 0.00004 0.03305 0.00000 0.03305 -0.01084 D45 3.03133 0.00003 0.03034 0.00000 0.03034 3.06167 D46 2.31853 -0.00008 0.03063 0.00000 0.03063 2.34915 D47 -0.88943 -0.00009 0.02791 0.00000 0.02791 -0.86153 D48 -1.98398 -0.00003 0.03044 0.00000 0.03044 -1.95355 D49 1.09124 -0.00004 0.02772 0.00000 0.02772 1.11896 D50 -1.74745 -0.00008 -0.00610 0.00000 -0.00611 -1.75356 D51 1.39024 -0.00012 -0.00017 0.00000 -0.00017 1.39008 D52 2.20018 -0.00008 -0.00626 0.00000 -0.00626 2.19391 D53 -0.94531 -0.00012 -0.00033 0.00000 -0.00032 -0.94564 D54 0.19846 -0.00008 -0.00884 0.00000 -0.00884 0.18961 D55 -2.94704 -0.00012 -0.00291 0.00000 -0.00290 -2.94994 D56 3.08715 0.00001 -0.00132 0.00000 -0.00132 3.08583 D57 -0.06002 -0.00000 -0.00147 0.00000 -0.00148 -0.06149 D58 0.01181 0.00002 0.00131 0.00000 0.00131 0.01312 D59 -3.13536 0.00000 0.00116 0.00000 0.00116 -3.13420 D60 -3.09459 0.00000 0.00195 0.00000 0.00195 -3.09264 D61 0.04637 -0.00002 0.00191 0.00000 0.00191 0.04828 D62 -0.01654 -0.00001 -0.00075 0.00000 -0.00075 -0.01729 D63 3.12442 -0.00004 -0.00079 0.00000 -0.00079 3.12363 D64 -0.00040 -0.00001 -0.00097 0.00000 -0.00097 -0.00137 D65 3.13699 -0.00001 -0.00092 0.00000 -0.00092 3.13607 D66 -3.13649 0.00001 -0.00081 0.00000 -0.00082 -3.13731 D67 0.00090 0.00001 -0.00077 0.00000 -0.00077 0.00013 D68 -0.00654 -0.00000 0.00003 0.00000 0.00003 -0.00651 D69 3.13864 -0.00000 -0.00061 0.00000 -0.00061 3.13803 D70 3.13928 -0.00000 -0.00002 0.00000 -0.00002 3.13926 D71 0.00127 -0.00000 -0.00065 0.00000 -0.00065 0.00062 D72 0.00186 0.00001 0.00053 0.00000 0.00053 0.00239 D73 -3.13286 0.00001 -0.00037 0.00000 -0.00037 -3.13323 D74 3.13987 0.00001 0.00116 0.00000 0.00116 3.14103 D75 0.00515 0.00001 0.00026 0.00000 0.00026 0.00541 D76 0.00985 -0.00000 -0.00017 0.00000 -0.00017 0.00968 D77 -3.13111 0.00002 -0.00013 0.00000 -0.00013 -3.13124 D78 -3.13858 -0.00000 0.00073 0.00000 0.00073 -3.13785 D79 0.00364 0.00002 0.00077 0.00000 0.00077 0.00441 D80 1.11865 -0.00013 -0.00636 0.00000 -0.00636 1.11229 D81 -3.04519 -0.00006 -0.00676 0.00000 -0.00677 -3.05195 D82 -1.02077 -0.00004 -0.00587 0.00000 -0.00588 -1.02665 D83 -2.01893 -0.00010 -0.01248 0.00000 -0.01248 -2.03141 D84 0.10042 -0.00002 -0.01289 0.00000 -0.01288 0.08753 D85 2.12483 -0.00000 -0.01200 0.00000 -0.01199 2.11284 D86 2.89938 -0.00002 0.00129 0.00000 0.00129 2.90067 D87 -0.22099 -0.00007 -0.00239 0.00000 -0.00239 -0.22338 D88 -0.24643 -0.00006 0.00773 0.00000 0.00772 -0.23871 D89 2.91639 -0.00011 0.00405 0.00000 0.00405 2.92043 D90 -2.06960 0.00002 -0.01539 0.00000 -0.01539 -2.08499 D91 1.11692 0.00003 -0.01343 0.00000 -0.01343 1.10349 D92 2.10776 -0.00004 -0.01500 0.00000 -0.01500 2.09276 D93 -0.98891 -0.00004 -0.01304 0.00000 -0.01304 -1.00195 D94 0.06264 -0.00004 -0.01505 0.00000 -0.01505 0.04759 D95 -3.03403 -0.00004 -0.01309 0.00000 -0.01309 -3.04712 D96 -3.09918 -0.00000 0.00352 0.00000 0.00353 -3.09565 D97 0.03791 -0.00000 0.00532 0.00000 0.00532 0.04324 D98 -0.00163 -0.00001 0.00156 0.00000 0.00156 -0.00007 D99 3.13546 -0.00000 0.00336 0.00000 0.00335 3.13881 D100 3.10056 -0.00000 -0.00337 0.00000 -0.00337 3.09720 D101 -0.03933 -0.00001 -0.00609 0.00000 -0.00609 -0.04542 D102 0.00324 0.00000 -0.00142 0.00000 -0.00142 0.00182 D103 -3.13666 -0.00001 -0.00414 0.00000 -0.00414 -3.14080 D104 -0.00063 0.00000 -0.00065 0.00000 -0.00065 -0.00128 D105 -3.14046 0.00001 -0.00050 0.00000 -0.00050 -3.14096 D106 -3.13772 -0.00000 -0.00245 0.00000 -0.00244 -3.14017 D107 0.00564 0.00000 -0.00230 0.00000 -0.00229 0.00334 D108 0.00132 0.00001 -0.00042 0.00000 -0.00042 0.00090 D109 -3.14047 -0.00000 -0.00146 0.00000 -0.00146 3.14125 D110 3.14114 0.00000 -0.00056 0.00000 -0.00056 3.14057 D111 -0.00065 -0.00000 -0.00161 0.00000 -0.00161 -0.00226 D112 0.00028 -0.00001 0.00055 0.00000 0.00055 0.00083 D113 3.13746 0.00000 0.00175 0.00000 0.00175 3.13921 D114 -3.14112 -0.00000 0.00160 0.00000 0.00160 -3.13952 D115 -0.00393 0.00001 0.00279 0.00000 0.00279 -0.00114 D116 -0.00259 0.00001 0.00038 0.00000 0.00038 -0.00221 D117 3.13731 0.00002 0.00309 0.00000 0.00309 3.14040 D118 -3.13978 -0.00001 -0.00082 0.00000 -0.00082 -3.14060 D119 0.00012 0.00000 0.00189 0.00000 0.00189 0.00201 D120 2.22979 -0.00006 -0.01077 0.00000 -0.01077 2.21901 D121 -1.01485 -0.00008 -0.01113 0.00000 -0.01113 -1.02598 D122 -0.93239 -0.00001 -0.00718 0.00000 -0.00718 -0.93957 D123 2.10616 -0.00003 -0.00754 0.00000 -0.00754 2.09862 D124 3.06505 0.00001 0.00036 0.00000 0.00036 3.06540 D125 -0.07912 0.00000 -0.00184 0.00000 -0.00184 -0.08096 D126 0.02417 0.00002 0.00048 0.00000 0.00048 0.02466 D127 -3.12000 0.00001 -0.00171 0.00000 -0.00171 -3.12171 D128 -3.04105 -0.00000 0.00113 0.00000 0.00113 -3.03991 D129 0.08625 -0.00001 -0.00101 0.00000 -0.00101 0.08524 D130 -0.00348 -0.00002 0.00078 0.00000 0.00078 -0.00270 D131 3.12381 -0.00003 -0.00136 0.00000 -0.00136 3.12245 D132 -0.02560 -0.00000 -0.00120 0.00000 -0.00120 -0.02680 D133 3.12407 -0.00001 -0.00134 0.00000 -0.00134 3.12274 D134 3.11859 0.00001 0.00101 0.00000 0.00101 3.11960 D135 -0.01492 0.00000 0.00087 0.00000 0.00087 -0.01405 D136 0.00620 -0.00001 0.00065 0.00000 0.00065 0.00685 D137 -3.13135 0.00000 0.00095 0.00000 0.00095 -3.13040 D138 3.13969 -0.00000 0.00079 0.00000 0.00079 3.14047 D139 0.00213 0.00001 0.00108 0.00000 0.00108 0.00321 D140 0.01449 0.00001 0.00060 0.00000 0.00060 0.01508 D141 -3.12861 0.00002 0.00099 0.00000 0.00099 -3.12761 D142 -3.13114 -0.00000 0.00030 0.00000 0.00030 -3.13084 D143 0.00895 0.00001 0.00070 0.00000 0.00070 0.00965 D144 -0.01581 0.00001 -0.00131 0.00000 -0.00131 -0.01713 D145 3.14001 0.00002 0.00080 0.00000 0.00080 3.14081 D146 3.12727 -0.00001 -0.00171 0.00000 -0.00171 3.12556 D147 -0.00009 0.00000 0.00040 0.00000 0.00040 0.00031 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.116033 0.001800 NO RMS Displacement 0.027712 0.001200 NO Predicted change in Energy=-2.756429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922398 -0.024756 2.069225 2 6 0 -3.497439 1.368991 1.777660 3 1 0 -3.918188 1.418296 0.774588 4 1 0 -4.286294 1.597927 2.497695 5 1 0 -2.720885 2.131193 1.867463 6 6 0 -2.325925 -0.050904 3.482424 7 1 0 -1.895784 -1.029579 3.709773 8 1 0 -1.544846 0.705094 3.592598 9 1 0 -3.104695 0.154737 4.218131 10 6 0 -4.015478 -1.098689 1.947959 11 1 0 -3.613168 -2.086205 2.185197 12 1 0 -4.824546 -0.884354 2.649879 13 1 0 -4.429577 -1.122144 0.940555 14 7 0 -1.799848 -0.323283 1.144027 15 6 0 -1.856691 -0.377830 -0.194335 16 6 0 -0.545449 -0.751321 -0.939052 17 6 0 -0.311042 -2.260269 -1.043940 18 6 0 -1.192347 -3.195505 -0.505503 19 6 0 -0.975726 -4.560849 -0.680527 20 6 0 0.125854 -5.010851 -1.398806 21 6 0 1.007621 -4.083534 -1.949094 22 6 0 0.786295 -2.722379 -1.777018 23 1 0 1.476841 -2.014784 -2.220024 24 1 0 1.866474 -4.419337 -2.518134 25 1 0 0.295711 -6.072537 -1.531853 26 1 0 -1.670981 -5.271060 -0.248837 27 1 0 -2.055021 -2.870380 0.061094 28 7 0 0.676981 -0.005411 -0.541943 29 6 0 1.068424 1.094657 -1.445248 30 6 0 0.056120 2.220286 -1.523248 31 6 0 -0.543105 2.545287 -2.739675 32 6 0 -1.433088 3.612943 -2.831161 33 6 0 -1.733531 4.366541 -1.701835 34 6 0 -1.139699 4.048652 -0.481927 35 6 0 -0.250712 2.984211 -0.394563 36 1 0 0.206802 2.745813 0.559188 37 1 0 -1.367724 4.633164 0.401509 38 1 0 -2.425213 5.197682 -1.770399 39 1 0 -1.891542 3.853390 -3.783040 40 1 0 -0.311027 1.961388 -3.623723 41 1 0 2.016363 1.491088 -1.093822 42 1 0 1.237509 0.686914 -2.444306 43 6 0 1.366027 -0.340729 0.581705 44 6 0 2.749264 0.201017 0.809037 45 6 0 3.020465 0.848529 2.016897 46 6 0 4.308587 1.283668 2.304765 47 6 0 5.343129 1.047338 1.402628 48 6 0 5.082787 0.381613 0.208281 49 6 0 3.789297 -0.031637 -0.093538 50 1 0 3.596276 -0.548333 -1.025673 51 1 0 5.886261 0.183905 -0.490776 52 1 0 6.349312 1.377234 1.631420 53 1 0 4.506603 1.800448 3.235978 54 1 0 2.218504 1.012962 2.725594 55 8 0 0.888462 -1.106248 1.429933 56 1 0 -0.752517 -0.402201 -1.950251 57 8 0 -2.868259 -0.178499 -0.869976 58 1 0 -0.913624 -0.618387 1.549237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1561141 0.1450465 0.1098931 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.5004532109 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.01D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.75D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001848 -0.001242 -0.001782 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47568972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3015 2899. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 3262 3236. Error on total polarization charges = 0.02368 SCF Done: E(RB3LYP) = -1267.99974116 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080482 -0.000182142 0.000011367 2 6 -0.000169015 0.000137939 0.000018208 3 1 0.000050611 -0.000065648 -0.000029899 4 1 0.000040553 -0.000004272 -0.000028104 5 1 0.000011867 -0.000005710 -0.000017843 6 6 0.000037142 0.000014377 -0.000034870 7 1 -0.000003002 0.000023997 0.000022342 8 1 0.000018238 0.000015686 -0.000021577 9 1 0.000018220 -0.000019733 0.000028692 10 6 -0.000048464 -0.000044382 0.000029860 11 1 0.000006184 0.000010106 -0.000004478 12 1 0.000010333 -0.000011013 -0.000030507 13 1 -0.000039201 0.000027787 -0.000015225 14 7 0.000072088 -0.000022369 -0.000067614 15 6 0.000571458 0.000399968 0.000227467 16 6 -0.000560493 -0.000212453 0.000169711 17 6 0.000240338 -0.000368261 0.000039135 18 6 -0.000069277 0.000261904 -0.000146899 19 6 0.000008795 -0.000006888 0.000031058 20 6 -0.000018759 -0.000003596 0.000027396 21 6 -0.000021623 0.000049220 0.000025988 22 6 -0.000002452 0.000191414 -0.000022807 23 1 0.000037408 -0.000037476 0.000029306 24 1 0.000012749 0.000037083 -0.000022422 25 1 0.000008413 -0.000027394 0.000020299 26 1 0.000004785 -0.000003043 0.000022451 27 1 0.000006859 -0.000006035 -0.000051352 28 7 0.000052880 0.000132072 -0.000695606 29 6 -0.000291209 -0.000277422 -0.000031369 30 6 -0.000027088 -0.000297374 0.000165205 31 6 0.000023179 -0.000034162 -0.000173115 32 6 0.000064055 0.000102653 0.000190734 33 6 0.000164650 -0.000089779 0.000140498 34 6 -0.000223881 0.000098878 -0.000008667 35 6 -0.000170176 0.000139608 -0.000057522 36 1 0.000103675 -0.000095654 0.000143173 37 1 0.000068858 -0.000005983 0.000050282 38 1 -0.000061761 0.000060959 -0.000037545 39 1 0.000012851 -0.000041580 -0.000115884 40 1 0.000027765 -0.000057630 0.000146350 41 1 -0.000148105 -0.000128897 -0.000031065 42 1 -0.000026390 0.000034904 -0.000060639 43 6 -0.000373885 0.000495627 -0.000053624 44 6 0.000015484 -0.000231388 0.000420525 45 6 0.000399195 0.000060041 0.000079020 46 6 0.000055245 -0.000109514 -0.000084056 47 6 0.000087778 0.000016723 -0.000044273 48 6 -0.000192575 -0.000081908 0.000112944 49 6 0.000173158 0.000232552 -0.000048239 50 1 0.000107280 0.000088778 0.000003228 51 1 0.000016890 0.000020939 0.000015067 52 1 -0.000005825 0.000027503 0.000010966 53 1 0.000007957 0.000017208 -0.000026899 54 1 -0.000133192 0.000114782 -0.000007413 55 8 0.000328467 -0.000325727 0.000033747 56 1 0.000115677 0.000110610 -0.000197546 57 8 -0.000403716 -0.000163914 -0.000157667 58 1 -0.000071479 0.000038027 0.000109707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695606 RMS 0.000153473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447462 RMS 0.000181256 Search for a local minimum. Step number 69 out of a maximum of 319 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 63 64 65 66 67 68 69 DE= 7.52D-06 DEPred=-2.76D-05 R=-2.73D-01 Trust test=-2.73D-01 RLast= 1.06D-01 DXMaxT set to 1.00D-01 ITU= -1 1 -1 1 0 1 1 1 -1 0 -1 -1 0 0 0 1 1 0 -1 -1 ITU= 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00130 0.00202 0.00303 0.00324 0.00356 Eigenvalues --- 0.00394 0.00403 0.00734 0.00920 0.01241 Eigenvalues --- 0.01570 0.01703 0.01781 0.01872 0.02036 Eigenvalues --- 0.02073 0.02140 0.02238 0.02274 0.02277 Eigenvalues --- 0.02285 0.02292 0.02294 0.02296 0.02299 Eigenvalues --- 0.02301 0.02304 0.02306 0.02307 0.02309 Eigenvalues --- 0.02310 0.02316 0.02317 0.02328 0.02341 Eigenvalues --- 0.02372 0.02407 0.02436 0.02637 0.03475 Eigenvalues --- 0.04230 0.04646 0.04742 0.05464 0.05483 Eigenvalues --- 0.05532 0.05552 0.05614 0.05677 0.05693 Eigenvalues --- 0.05754 0.06244 0.06566 0.06698 0.06726 Eigenvalues --- 0.06978 0.08628 0.10516 0.13286 0.14936 Eigenvalues --- 0.15207 0.15402 0.15675 0.15742 0.15914 Eigenvalues --- 0.15937 0.15977 0.15991 0.15994 0.15995 Eigenvalues --- 0.15999 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16007 0.16011 0.16015 0.16023 0.16031 Eigenvalues --- 0.16060 0.16097 0.16164 0.16289 0.16483 Eigenvalues --- 0.16663 0.19469 0.21425 0.21878 0.21955 Eigenvalues --- 0.22004 0.22019 0.22070 0.22214 0.22825 Eigenvalues --- 0.23109 0.23252 0.23693 0.23894 0.24373 Eigenvalues --- 0.25300 0.25496 0.25935 0.26971 0.28722 Eigenvalues --- 0.28976 0.29482 0.29690 0.29889 0.30858 Eigenvalues --- 0.31059 0.32451 0.33027 0.33979 0.34321 Eigenvalues --- 0.34953 0.35035 0.35057 0.35087 0.35129 Eigenvalues --- 0.35178 0.35205 0.35218 0.35314 0.35470 Eigenvalues --- 0.35772 0.35909 0.35959 0.35960 0.35976 Eigenvalues --- 0.35980 0.35997 0.36006 0.36012 0.36014 Eigenvalues --- 0.36033 0.36064 0.36087 0.36320 0.36738 Eigenvalues --- 0.37504 0.39024 0.40757 0.42716 0.43177 Eigenvalues --- 0.43681 0.43706 0.43880 0.44275 0.44457 Eigenvalues --- 0.45114 0.45396 0.47361 0.47678 0.48099 Eigenvalues --- 0.48187 0.48263 0.48443 0.48501 0.48561 Eigenvalues --- 0.49025 0.49384 0.50896 0.59275 0.67425 Eigenvalues --- 0.76831 0.93480 0.95570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.42865856D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.01351 0.21015 0.00000 0.77634 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01101014 RMS(Int)= 0.00001955 Iteration 2 RMS(Cart)= 0.00004109 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90195 -0.00006 -0.00006 0.00000 -0.00006 2.90190 R2 2.89911 -0.00007 -0.00025 0.00000 -0.00025 2.89886 R3 2.90481 -0.00003 -0.00022 0.00000 -0.00022 2.90459 R4 2.80625 -0.00012 -0.00032 0.00000 -0.00032 2.80592 R5 2.05765 0.00004 0.00012 0.00000 0.00012 2.05776 R6 2.06418 -0.00003 -0.00009 0.00000 -0.00009 2.06409 R7 2.06322 -0.00001 -0.00006 0.00000 -0.00006 2.06317 R8 2.06535 -0.00002 -0.00002 0.00000 -0.00002 2.06533 R9 2.06470 -0.00003 -0.00007 0.00000 -0.00007 2.06463 R10 2.06148 -0.00002 -0.00006 0.00000 -0.00006 2.06142 R11 2.06432 0.00000 -0.00002 0.00000 -0.00002 2.06431 R12 2.06424 -0.00002 -0.00005 0.00000 -0.00005 2.06418 R13 2.05875 -0.00004 -0.00001 0.00000 -0.00001 2.05874 R14 2.53352 -0.00004 -0.00011 0.00000 -0.00011 2.53340 R15 1.92406 -0.00003 -0.00024 0.00000 -0.00024 1.92383 R16 2.93575 0.00011 -0.00004 0.00000 -0.00004 2.93571 R17 2.32942 -0.00046 -0.00043 0.00000 -0.00043 2.32899 R18 2.89250 0.00008 0.00048 0.00000 0.00048 2.89298 R19 2.80827 0.00007 -0.00062 0.00000 -0.00062 2.80765 R20 2.05909 -0.00001 0.00006 0.00000 0.00006 2.05916 R21 2.63295 0.00029 0.00058 0.00000 0.00058 2.63353 R22 2.64231 -0.00016 -0.00022 0.00000 -0.00022 2.64208 R23 2.63325 -0.00008 -0.00017 0.00000 -0.00017 2.63308 R24 2.04488 -0.00003 -0.00013 0.00000 -0.00013 2.04475 R25 2.62659 -0.00004 -0.00010 0.00000 -0.00010 2.62649 R26 2.04766 -0.00002 -0.00004 0.00000 -0.00004 2.04762 R27 2.63225 -0.00006 -0.00014 0.00000 -0.00014 2.63211 R28 2.04731 -0.00002 -0.00004 0.00000 -0.00004 2.04727 R29 2.62620 -0.00003 -0.00006 0.00000 -0.00006 2.62614 R30 2.04772 -0.00002 -0.00006 0.00000 -0.00006 2.04766 R31 2.04737 0.00005 0.00029 0.00000 0.00029 2.04766 R32 2.78972 0.00039 0.00155 0.00000 0.00155 2.79128 R33 2.57017 -0.00065 -0.00063 0.00000 -0.00063 2.56955 R34 2.86459 0.00028 0.00061 0.00000 0.00061 2.86520 R35 2.05211 0.00019 0.00010 0.00000 0.00010 2.05221 R36 2.06401 -0.00002 0.00022 0.00000 0.00022 2.06423 R37 2.63506 0.00012 -0.00010 0.00000 -0.00010 2.63496 R38 2.63998 0.00023 0.00093 0.00000 0.00093 2.64091 R39 2.63231 0.00012 0.00060 0.00000 0.00060 2.63291 R40 2.04958 -0.00003 -0.00009 0.00000 -0.00009 2.04949 R41 2.62771 0.00002 -0.00011 0.00000 -0.00011 2.62760 R42 2.04760 -0.00003 -0.00008 0.00000 -0.00008 2.04752 R43 2.63335 0.00015 0.00078 0.00000 0.00078 2.63412 R44 2.04747 -0.00002 -0.00004 0.00000 -0.00004 2.04743 R45 2.62595 0.00014 0.00004 0.00000 0.00004 2.62598 R46 2.04764 -0.00003 -0.00007 0.00000 -0.00007 2.04757 R47 2.04911 -0.00015 -0.00031 0.00000 -0.00031 2.04880 R48 2.83995 -0.00033 -0.00037 0.00000 -0.00037 2.83957 R49 2.34019 -0.00038 -0.00077 0.00000 -0.00077 2.33942 R50 2.64004 -0.00029 -0.00075 0.00000 -0.00075 2.63929 R51 2.63916 -0.00020 -0.00019 0.00000 -0.00019 2.63897 R52 2.62629 0.00002 0.00002 0.00000 0.00002 2.62631 R53 2.04617 0.00015 0.00048 0.00000 0.00048 2.04666 R54 2.63207 -0.00003 -0.00006 0.00000 -0.00006 2.63201 R55 2.04704 -0.00002 -0.00004 0.00000 -0.00004 2.04701 R56 2.63034 -0.00011 -0.00020 0.00000 -0.00020 2.63014 R57 2.04718 -0.00002 -0.00006 0.00000 -0.00006 2.04711 R58 2.62868 0.00008 0.00020 0.00000 0.00020 2.62888 R59 2.04697 -0.00002 -0.00002 0.00000 -0.00002 2.04694 R60 2.04676 0.00009 0.00044 0.00000 0.00044 2.04720 A1 1.91342 -0.00001 -0.00014 0.00000 -0.00014 1.91327 A2 1.93139 0.00002 -0.00017 0.00000 -0.00017 1.93122 A3 1.92541 0.00003 0.00045 0.00000 0.00045 1.92586 A4 1.91478 -0.00004 -0.00010 0.00000 -0.00010 1.91468 A5 1.85103 0.00003 0.00012 0.00000 0.00012 1.85116 A6 1.92617 -0.00003 -0.00014 0.00000 -0.00014 1.92603 A7 1.93981 -0.00008 -0.00049 0.00000 -0.00049 1.93933 A8 1.91293 0.00001 0.00021 0.00000 0.00021 1.91314 A9 1.93013 -0.00001 -0.00003 0.00000 -0.00003 1.93009 A10 1.89515 0.00004 -0.00002 0.00000 -0.00002 1.89513 A11 1.89547 0.00001 -0.00036 0.00000 -0.00036 1.89511 A12 1.88928 0.00003 0.00071 0.00000 0.00071 1.88998 A13 1.93895 0.00002 0.00024 0.00000 0.00024 1.93919 A14 1.93804 -0.00000 -0.00008 0.00000 -0.00008 1.93796 A15 1.91822 -0.00003 -0.00026 0.00000 -0.00026 1.91795 A16 1.89364 -0.00000 0.00009 0.00000 0.00009 1.89372 A17 1.88543 0.00001 0.00002 0.00000 0.00002 1.88545 A18 1.88800 0.00001 -0.00000 0.00000 -0.00000 1.88799 A19 1.93109 0.00000 0.00020 0.00000 0.00020 1.93130 A20 1.91656 0.00002 0.00010 0.00000 0.00010 1.91666 A21 1.93722 0.00004 -0.00020 0.00000 -0.00020 1.93703 A22 1.88662 -0.00002 -0.00017 0.00000 -0.00017 1.88645 A23 1.89794 -0.00002 0.00005 0.00000 0.00005 1.89799 A24 1.89324 -0.00003 0.00001 0.00000 0.00001 1.89325 A25 2.21190 -0.00003 -0.00004 0.00000 -0.00003 2.21187 A26 2.05814 -0.00008 -0.00080 0.00000 -0.00079 2.05734 A27 2.00689 0.00011 0.00064 0.00000 0.00064 2.00753 A28 2.04041 -0.00014 -0.00031 0.00000 -0.00031 2.04010 A29 2.18386 -0.00003 -0.00009 0.00000 -0.00009 2.18377 A30 2.05870 0.00017 0.00038 0.00000 0.00038 2.05907 A31 1.98135 -0.00026 -0.00072 0.00000 -0.00072 1.98062 A32 2.03256 0.00014 0.00060 0.00000 0.00060 2.03316 A33 1.77975 0.00001 -0.00032 0.00000 -0.00032 1.77943 A34 1.96834 0.00013 0.00096 0.00000 0.00096 1.96930 A35 1.85602 -0.00013 -0.00154 0.00000 -0.00154 1.85448 A36 1.81676 0.00011 0.00075 0.00000 0.00076 1.81751 A37 2.13930 -0.00011 -0.00086 0.00000 -0.00086 2.13845 A38 2.07364 0.00013 0.00084 0.00000 0.00084 2.07448 A39 2.06824 -0.00002 0.00005 0.00000 0.00005 2.06828 A40 2.10694 -0.00002 -0.00012 0.00000 -0.00012 2.10682 A41 2.10010 0.00006 0.00023 0.00000 0.00023 2.10033 A42 2.07612 -0.00003 -0.00010 0.00000 -0.00010 2.07602 A43 2.10057 -0.00002 -0.00002 0.00000 -0.00002 2.10055 A44 2.08567 -0.00001 -0.00009 0.00000 -0.00009 2.08558 A45 2.09693 0.00002 0.00011 0.00000 0.00011 2.09705 A46 2.08326 0.00002 0.00011 0.00000 0.00011 2.08337 A47 2.10017 0.00002 0.00014 0.00000 0.00014 2.10031 A48 2.09975 -0.00004 -0.00025 0.00000 -0.00025 2.09951 A49 2.09707 0.00005 0.00007 0.00000 0.00007 2.09714 A50 2.09773 -0.00006 -0.00038 0.00000 -0.00038 2.09735 A51 2.08837 0.00001 0.00031 0.00000 0.00031 2.08868 A52 2.11017 -0.00001 -0.00008 0.00000 -0.00008 2.11009 A53 2.09294 0.00001 -0.00019 0.00000 -0.00019 2.09275 A54 2.08008 -0.00000 0.00026 0.00000 0.00026 2.08034 A55 2.01378 0.00107 0.00182 0.00000 0.00182 2.01560 A56 2.11036 0.00033 0.00112 0.00000 0.00112 2.11148 A57 2.15904 -0.00140 -0.00295 0.00000 -0.00295 2.15610 A58 1.99078 0.00071 0.00117 0.00000 0.00117 1.99196 A59 1.88124 -0.00025 0.00014 0.00000 0.00014 1.88138 A60 1.89923 -0.00027 -0.00167 0.00000 -0.00166 1.89756 A61 1.90553 -0.00017 0.00162 0.00000 0.00162 1.90715 A62 1.91083 -0.00014 -0.00146 0.00000 -0.00146 1.90937 A63 1.87251 0.00008 0.00016 0.00000 0.00016 1.87267 A64 2.10010 -0.00011 0.00050 0.00000 0.00050 2.10060 A65 2.10732 0.00022 -0.00006 0.00000 -0.00006 2.10726 A66 2.07483 -0.00011 -0.00038 0.00000 -0.00038 2.07445 A67 2.10656 0.00008 0.00020 0.00000 0.00020 2.10677 A68 2.08705 0.00007 0.00072 0.00000 0.00072 2.08778 A69 2.08957 -0.00015 -0.00093 0.00000 -0.00093 2.08864 A70 2.09451 0.00001 0.00010 0.00000 0.00010 2.09461 A71 2.09222 -0.00013 -0.00089 0.00000 -0.00089 2.09132 A72 2.09646 0.00011 0.00079 0.00000 0.00079 2.09725 A73 2.08895 -0.00001 -0.00005 0.00000 -0.00005 2.08890 A74 2.09702 0.00008 0.00057 0.00000 0.00057 2.09759 A75 2.09721 -0.00007 -0.00052 0.00000 -0.00052 2.09669 A76 2.09717 0.00001 -0.00017 0.00000 -0.00017 2.09700 A77 2.09555 -0.00008 -0.00045 0.00000 -0.00045 2.09511 A78 2.09045 0.00008 0.00062 0.00000 0.00062 2.09107 A79 2.10434 0.00002 0.00030 0.00000 0.00030 2.10464 A80 2.09178 0.00002 -0.00007 0.00000 -0.00007 2.09171 A81 2.08706 -0.00005 -0.00023 0.00000 -0.00023 2.08684 A82 2.09717 -0.00145 -0.00366 0.00000 -0.00366 2.09351 A83 2.12106 0.00062 0.00141 0.00000 0.00141 2.12247 A84 2.06482 0.00083 0.00220 0.00000 0.00220 2.06702 A85 2.06751 0.00019 0.00206 0.00000 0.00206 2.06956 A86 2.12659 -0.00044 -0.00292 0.00000 -0.00292 2.12367 A87 2.08450 0.00025 0.00079 0.00000 0.00079 2.08528 A88 2.09917 -0.00017 -0.00060 0.00000 -0.00060 2.09857 A89 2.08574 0.00015 0.00108 0.00000 0.00108 2.08682 A90 2.09827 0.00002 -0.00048 0.00000 -0.00048 2.09779 A91 2.09572 0.00005 0.00032 0.00000 0.00032 2.09604 A92 2.09077 -0.00004 -0.00034 0.00000 -0.00034 2.09043 A93 2.09666 -0.00001 0.00002 0.00000 0.00002 2.09669 A94 2.09208 0.00001 0.00000 0.00000 0.00000 2.09208 A95 2.09603 -0.00003 -0.00018 0.00000 -0.00018 2.09585 A96 2.09507 0.00002 0.00018 0.00000 0.00018 2.09525 A97 2.09692 -0.00005 -0.00012 0.00000 -0.00012 2.09681 A98 2.09707 0.00005 0.00022 0.00000 0.00022 2.09729 A99 2.08919 0.00001 -0.00011 0.00000 -0.00011 2.08909 A100 2.09759 -0.00009 -0.00034 0.00000 -0.00034 2.09724 A101 2.09781 -0.00006 -0.00037 0.00000 -0.00037 2.09744 A102 2.08767 0.00015 0.00071 0.00000 0.00071 2.08838 D1 3.13060 -0.00000 0.00018 0.00000 0.00018 3.13078 D2 -1.05767 -0.00000 -0.00000 0.00000 -0.00000 -1.05768 D3 1.02389 0.00003 0.00098 0.00000 0.00098 1.02487 D4 -1.03826 -0.00004 -0.00015 0.00000 -0.00015 -1.03841 D5 1.05665 -0.00004 -0.00034 0.00000 -0.00034 1.05631 D6 3.13821 -0.00001 0.00065 0.00000 0.00065 3.13886 D7 1.09840 -0.00004 -0.00014 0.00000 -0.00014 1.09826 D8 -3.08987 -0.00004 -0.00033 0.00000 -0.00033 -3.09020 D9 -1.00831 -0.00001 0.00066 0.00000 0.00066 -1.00765 D10 -3.12690 -0.00003 -0.00226 0.00000 -0.00226 -3.12916 D11 -1.01774 -0.00002 -0.00204 0.00000 -0.00204 -1.01978 D12 1.07058 -0.00003 -0.00227 0.00000 -0.00227 1.06831 D13 1.03197 -0.00002 -0.00189 0.00000 -0.00189 1.03008 D14 3.14113 -0.00001 -0.00167 0.00000 -0.00167 3.13946 D15 -1.05374 -0.00003 -0.00190 0.00000 -0.00190 -1.05563 D16 -1.04828 0.00001 -0.00174 0.00000 -0.00174 -1.05002 D17 1.06088 0.00002 -0.00152 0.00000 -0.00152 1.05937 D18 -3.13399 0.00001 -0.00174 0.00000 -0.00174 -3.13573 D19 -3.11143 0.00002 -0.00087 0.00000 -0.00087 -3.11230 D20 -1.03025 0.00001 -0.00089 0.00000 -0.00089 -1.03114 D21 1.06301 0.00002 -0.00093 0.00000 -0.00093 1.06207 D22 -0.99791 -0.00001 -0.00123 0.00000 -0.00123 -0.99914 D23 1.08327 -0.00002 -0.00125 0.00000 -0.00125 1.08202 D24 -3.10666 -0.00001 -0.00129 0.00000 -0.00129 -3.10796 D25 1.03554 -0.00001 -0.00122 0.00000 -0.00122 1.03432 D26 3.11672 -0.00002 -0.00124 0.00000 -0.00124 3.11548 D27 -1.07321 -0.00002 -0.00129 0.00000 -0.00129 -1.07450 D28 -1.04663 0.00001 -0.00173 0.00000 -0.00173 -1.04836 D29 2.22154 0.00001 0.00003 0.00000 0.00003 2.22157 D30 -3.11734 -0.00000 -0.00187 0.00000 -0.00187 -3.11922 D31 0.15083 -0.00000 -0.00011 0.00000 -0.00010 0.15072 D32 1.09310 0.00004 -0.00175 0.00000 -0.00175 1.09135 D33 -1.92192 0.00004 0.00002 0.00000 0.00002 -1.92190 D34 -3.11227 0.00017 0.00295 0.00000 0.00295 -3.10932 D35 0.00602 0.00009 0.00200 0.00000 0.00200 0.00801 D36 -0.09405 0.00015 0.00114 0.00000 0.00114 -0.09291 D37 3.02424 0.00007 0.00018 0.00000 0.00018 3.02442 D38 1.47453 0.00011 0.00110 0.00000 0.00110 1.47562 D39 -0.85536 0.00004 -0.00023 0.00000 -0.00023 -0.85559 D40 -2.81979 -0.00015 -0.00120 0.00000 -0.00120 -2.82099 D41 -1.64548 0.00018 0.00198 0.00000 0.00198 -1.64350 D42 2.30782 0.00012 0.00065 0.00000 0.00065 2.30847 D43 0.34339 -0.00008 -0.00031 0.00000 -0.00031 0.34307 D44 -0.01084 -0.00014 -0.00283 0.00000 -0.00283 -0.01366 D45 3.06167 -0.00015 -0.00227 0.00000 -0.00227 3.05940 D46 2.34915 -0.00006 -0.00168 0.00000 -0.00168 2.34747 D47 -0.86153 -0.00008 -0.00112 0.00000 -0.00112 -0.86264 D48 -1.95355 0.00006 -0.00120 0.00000 -0.00120 -1.95475 D49 1.11896 0.00004 -0.00064 0.00000 -0.00064 1.11832 D50 -1.75356 -0.00014 -0.00201 0.00000 -0.00201 -1.75557 D51 1.39008 -0.00008 -0.00080 0.00000 -0.00080 1.38928 D52 2.19391 -0.00002 -0.00258 0.00000 -0.00258 2.19133 D53 -0.94564 0.00003 -0.00137 0.00000 -0.00137 -0.94700 D54 0.18961 0.00000 -0.00165 0.00000 -0.00165 0.18797 D55 -2.94994 0.00006 -0.00043 0.00000 -0.00043 -2.95037 D56 3.08583 -0.00001 -0.00028 0.00000 -0.00028 3.08555 D57 -0.06149 -0.00001 0.00015 0.00000 0.00015 -0.06134 D58 0.01312 0.00000 -0.00087 0.00000 -0.00087 0.01225 D59 -3.13420 0.00000 -0.00044 0.00000 -0.00044 -3.13464 D60 -3.09264 0.00002 0.00032 0.00000 0.00032 -3.09232 D61 0.04828 -0.00000 0.00046 0.00000 0.00046 0.04874 D62 -0.01729 -0.00000 0.00082 0.00000 0.00082 -0.01647 D63 3.12363 -0.00002 0.00096 0.00000 0.00096 3.12459 D64 -0.00137 0.00000 0.00045 0.00000 0.00045 -0.00092 D65 3.13607 0.00001 0.00059 0.00000 0.00059 3.13666 D66 -3.13731 0.00000 0.00003 0.00000 0.00003 -3.13728 D67 0.00013 0.00000 0.00017 0.00000 0.00017 0.00030 D68 -0.00651 -0.00001 0.00004 0.00000 0.00004 -0.00647 D69 3.13803 0.00001 0.00020 0.00000 0.00020 3.13823 D70 3.13926 -0.00001 -0.00010 0.00000 -0.00010 3.13916 D71 0.00062 0.00000 0.00006 0.00000 0.00006 0.00068 D72 0.00239 0.00000 -0.00009 0.00000 -0.00009 0.00230 D73 -3.13323 0.00002 0.00003 0.00000 0.00003 -3.13320 D74 3.14103 -0.00001 -0.00025 0.00000 -0.00025 3.14078 D75 0.00541 0.00001 -0.00013 0.00000 -0.00013 0.00528 D76 0.00968 -0.00000 -0.00035 0.00000 -0.00035 0.00933 D77 -3.13124 0.00002 -0.00049 0.00000 -0.00049 -3.13173 D78 -3.13785 -0.00001 -0.00047 0.00000 -0.00047 -3.13832 D79 0.00441 0.00001 -0.00061 0.00000 -0.00061 0.00380 D80 1.11229 0.00007 0.00571 0.00000 0.00571 1.11800 D81 -3.05195 0.00013 0.00865 0.00000 0.00865 -3.04331 D82 -1.02665 -0.00004 0.00804 0.00000 0.00804 -1.01861 D83 -2.03141 0.00001 0.00447 0.00000 0.00447 -2.02694 D84 0.08753 0.00008 0.00740 0.00000 0.00740 0.09493 D85 2.11284 -0.00010 0.00679 0.00000 0.00679 2.11963 D86 2.90067 0.00012 0.00153 0.00000 0.00153 2.90220 D87 -0.22338 0.00024 0.00503 0.00000 0.00503 -0.21835 D88 -0.23871 0.00018 0.00284 0.00000 0.00284 -0.23586 D89 2.92043 0.00030 0.00634 0.00000 0.00634 2.92677 D90 -2.08499 0.00000 0.00425 0.00000 0.00425 -2.08073 D91 1.10349 -0.00001 0.00281 0.00000 0.00281 1.10630 D92 2.09276 -0.00003 0.00210 0.00000 0.00210 2.09486 D93 -1.00195 -0.00004 0.00065 0.00000 0.00065 -1.00130 D94 0.04759 0.00005 0.00181 0.00000 0.00181 0.04941 D95 -3.04712 0.00004 0.00037 0.00000 0.00037 -3.04675 D96 -3.09565 -0.00005 -0.00301 0.00000 -0.00301 -3.09866 D97 0.04324 -0.00007 -0.00303 0.00000 -0.00303 0.04021 D98 -0.00007 -0.00003 -0.00159 0.00000 -0.00159 -0.00166 D99 3.13881 -0.00005 -0.00160 0.00000 -0.00160 3.13722 D100 3.09720 0.00004 0.00199 0.00000 0.00199 3.09918 D101 -0.04542 0.00008 0.00387 0.00000 0.00387 -0.04155 D102 0.00182 0.00003 0.00054 0.00000 0.00054 0.00235 D103 -3.14080 0.00007 0.00242 0.00000 0.00242 -3.13838 D104 -0.00128 0.00002 0.00136 0.00000 0.00136 0.00008 D105 -3.14096 0.00002 0.00161 0.00000 0.00161 -3.13935 D106 -3.14017 0.00004 0.00137 0.00000 0.00137 -3.13880 D107 0.00334 0.00004 0.00162 0.00000 0.00162 0.00497 D108 0.00090 0.00000 -0.00006 0.00000 -0.00006 0.00084 D109 3.14125 0.00002 0.00104 0.00000 0.00104 -3.14089 D110 3.14057 0.00000 -0.00032 0.00000 -0.00032 3.14025 D111 -0.00226 0.00002 0.00079 0.00000 0.00079 -0.00147 D112 0.00083 -0.00001 -0.00098 0.00000 -0.00098 -0.00015 D113 3.13921 -0.00002 -0.00107 0.00000 -0.00107 3.13814 D114 -3.13952 -0.00003 -0.00208 0.00000 -0.00208 3.14158 D115 -0.00114 -0.00004 -0.00218 0.00000 -0.00218 -0.00332 D116 -0.00221 -0.00001 0.00074 0.00000 0.00074 -0.00147 D117 3.14040 -0.00005 -0.00114 0.00000 -0.00114 3.13927 D118 -3.14060 0.00000 0.00084 0.00000 0.00084 -3.13976 D119 0.00201 -0.00004 -0.00104 0.00000 -0.00104 0.00097 D120 2.21901 0.00010 -0.00799 0.00000 -0.00799 2.21102 D121 -1.02598 0.00018 -0.00878 0.00000 -0.00878 -1.03476 D122 -0.93957 -0.00002 -0.01138 0.00000 -0.01138 -0.95095 D123 2.09862 0.00006 -0.01217 0.00000 -0.01217 2.08645 D124 3.06540 -0.00001 -0.00176 0.00000 -0.00176 3.06364 D125 -0.08096 0.00005 0.00089 0.00000 0.00089 -0.08007 D126 0.02466 -0.00004 -0.00076 0.00000 -0.00076 0.02390 D127 -3.12171 0.00002 0.00189 0.00000 0.00189 -3.11982 D128 -3.03991 -0.00007 -0.00070 0.00000 -0.00070 -3.04061 D129 0.08524 -0.00003 -0.00095 0.00000 -0.00095 0.08429 D130 -0.00270 0.00000 -0.00143 0.00000 -0.00143 -0.00413 D131 3.12245 0.00005 -0.00168 0.00000 -0.00168 3.12077 D132 -0.02680 0.00005 0.00225 0.00000 0.00225 -0.02455 D133 3.12274 0.00004 0.00182 0.00000 0.00182 3.12455 D134 3.11960 -0.00001 -0.00042 0.00000 -0.00042 3.11918 D135 -0.01405 -0.00002 -0.00085 0.00000 -0.00085 -0.01490 D136 0.00685 -0.00002 -0.00155 0.00000 -0.00155 0.00530 D137 -3.13040 -0.00002 -0.00102 0.00000 -0.00102 -3.13142 D138 3.14047 -0.00001 -0.00112 0.00000 -0.00112 3.13936 D139 0.00321 -0.00001 -0.00058 0.00000 -0.00058 0.00263 D140 0.01508 -0.00002 -0.00063 0.00000 -0.00063 0.01446 D141 -3.12761 -0.00002 0.00022 0.00000 0.00022 -3.12739 D142 -3.13084 -0.00001 -0.00116 0.00000 -0.00116 -3.13200 D143 0.00965 -0.00001 -0.00032 0.00000 -0.00032 0.00933 D144 -0.01713 0.00003 0.00212 0.00000 0.00212 -0.01501 D145 3.14081 -0.00002 0.00238 0.00000 0.00238 -3.14000 D146 3.12556 0.00002 0.00128 0.00000 0.00128 3.12684 D147 0.00031 -0.00002 0.00154 0.00000 0.00154 0.00185 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.057185 0.001800 NO RMS Displacement 0.011008 0.001200 NO Predicted change in Energy=-1.452566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933617 0.060278 2.058698 2 6 0 -3.467065 1.470352 1.766732 3 1 0 -3.881610 1.532636 0.761732 4 1 0 -4.252377 1.720958 2.483341 5 1 0 -2.669171 2.209663 1.860388 6 6 0 -2.344848 0.015154 3.474505 7 1 0 -1.945967 -0.976286 3.703476 8 1 0 -1.541622 0.746898 3.588740 9 1 0 -3.120510 0.244306 4.206495 10 6 0 -4.056666 -0.981342 1.931057 11 1 0 -3.684115 -1.980611 2.167635 12 1 0 -4.861901 -0.745291 2.630367 13 1 0 -4.467348 -0.990587 0.922030 14 7 0 -1.816147 -0.269697 1.138320 15 6 0 -1.868969 -0.322926 -0.200199 16 6 0 -0.566542 -0.737066 -0.938824 17 6 0 -0.380073 -2.252992 -1.043013 18 6 0 -1.292683 -3.158853 -0.505718 19 6 0 -1.120364 -4.530513 -0.679850 20 6 0 -0.032446 -5.016451 -1.395434 21 6 0 0.880434 -4.118757 -1.943916 22 6 0 0.703433 -2.751030 -1.772904 23 1 0 1.418054 -2.066352 -2.214114 24 1 0 1.728980 -4.483095 -2.510807 25 1 0 0.102999 -6.083109 -1.528036 26 1 0 -1.839535 -5.217397 -0.249655 27 1 0 -2.145548 -2.805661 0.058797 28 7 0 0.676667 -0.029520 -0.537275 29 6 0 1.109718 1.056463 -1.439978 30 6 0 0.139850 2.219078 -1.520835 31 6 0 -0.448049 2.563000 -2.737525 32 6 0 -1.300623 3.661030 -2.830596 33 6 0 -1.573305 4.427388 -1.702884 34 6 0 -0.989300 4.091846 -0.482491 35 6 0 -0.138794 2.996524 -0.393463 36 1 0 0.312006 2.745353 0.560020 37 1 0 -1.195260 4.686950 0.399247 38 1 0 -2.236395 5.281446 -1.771969 39 1 0 -1.751332 3.914117 -3.782849 40 1 0 -0.237149 1.970643 -3.621192 41 1 0 2.072135 1.416340 -1.088410 42 1 0 1.263181 0.641858 -2.438861 43 6 0 1.350716 -0.383566 0.589320 44 6 0 2.748039 0.120009 0.816966 45 6 0 3.035926 0.771622 2.018283 46 6 0 4.336518 1.168939 2.304812 47 6 0 5.364962 0.892670 1.407111 48 6 0 5.086738 0.223233 0.219011 49 6 0 3.781879 -0.154606 -0.080763 50 1 0 3.574388 -0.676647 -1.007061 51 1 0 5.884929 -0.005755 -0.476523 52 1 0 6.380210 1.194098 1.634972 53 1 0 4.548568 1.687876 3.231704 54 1 0 2.238517 0.967193 2.724594 55 8 0 0.850276 -1.136140 1.435345 56 1 0 -0.758978 -0.383153 -1.951281 57 8 0 -2.871133 -0.093610 -0.879913 58 1 0 -0.941156 -0.590771 1.547852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1559404 0.1452655 0.1097742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.0310864494 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.74D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999875 0.000142 0.001572 0.015724 Ang= 1.81 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48048012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2227 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2452 2428. Error on total polarization charges = 0.02365 SCF Done: E(RB3LYP) = -1267.99977345 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001413 -0.000043057 0.000022875 2 6 0.000026760 0.000020557 -0.000015980 3 1 0.000019923 -0.000040922 -0.000012035 4 1 0.000009750 -0.000018635 -0.000010068 5 1 -0.000038530 -0.000010128 0.000020363 6 6 -0.000008836 0.000020745 -0.000031466 7 1 0.000006176 0.000008846 0.000019186 8 1 -0.000008154 -0.000005175 -0.000004633 9 1 -0.000010213 -0.000010265 0.000021917 10 6 0.000005789 0.000005563 0.000009072 11 1 0.000001230 -0.000007014 -0.000011980 12 1 0.000007057 -0.000000145 -0.000012823 13 1 -0.000015312 0.000040701 -0.000020220 14 7 -0.000080060 -0.000098395 -0.000040411 15 6 0.000333742 0.000175615 0.000071233 16 6 -0.000177457 -0.000254056 0.000140344 17 6 -0.000002391 -0.000055189 -0.000004225 18 6 0.000000482 0.000042981 -0.000115871 19 6 -0.000005116 0.000031683 0.000032517 20 6 0.000018802 -0.000033320 -0.000010588 21 6 -0.000015825 0.000023549 -0.000031496 22 6 -0.000017006 0.000081609 0.000158244 23 1 -0.000008085 0.000035697 0.000019206 24 1 -0.000000294 -0.000001017 0.000005113 25 1 0.000003108 -0.000008902 0.000003952 26 1 -0.000002773 0.000000143 0.000000147 27 1 -0.000007547 -0.000005594 -0.000025264 28 7 0.000167156 -0.000023751 -0.000206528 29 6 0.000297607 0.000039636 -0.000097972 30 6 -0.000366312 -0.000048373 0.000130077 31 6 0.000021962 0.000085163 -0.000013797 32 6 -0.000044206 -0.000022873 0.000006298 33 6 -0.000033458 -0.000019927 -0.000029300 34 6 0.000093860 0.000033419 0.000013622 35 6 0.000087844 -0.000024181 -0.000019019 36 1 0.000005835 -0.000015641 0.000053913 37 1 0.000020676 0.000009212 0.000006194 38 1 -0.000019782 0.000003363 -0.000003150 39 1 0.000004232 -0.000026951 -0.000021508 40 1 0.000016542 -0.000022951 0.000018281 41 1 -0.000022642 0.000074354 0.000056438 42 1 -0.000143238 0.000000209 -0.000033450 43 6 -0.000031446 0.000098614 -0.000092585 44 6 -0.000129483 -0.000124361 0.000058920 45 6 0.000136177 0.000138374 -0.000052661 46 6 -0.000008357 -0.000150264 0.000051148 47 6 -0.000012129 0.000060995 -0.000007792 48 6 -0.000008043 -0.000008614 -0.000031050 49 6 0.000022910 -0.000010693 -0.000103393 50 1 0.000044930 0.000067848 0.000099692 51 1 -0.000002254 0.000001016 0.000005763 52 1 -0.000006163 0.000004462 0.000011887 53 1 -0.000005311 -0.000013639 -0.000000089 54 1 0.000003561 -0.000002441 0.000002067 55 8 0.000099576 0.000063028 0.000077360 56 1 0.000014461 0.000018720 -0.000059929 57 8 -0.000184782 -0.000083719 -0.000055976 58 1 -0.000056355 0.000004095 0.000059429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366312 RMS 0.000074885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312041 RMS 0.000062046 Search for a local minimum. Step number 70 out of a maximum of 319 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 63 64 65 66 67 68 69 70 DE= -3.23D-05 DEPred=-1.45D-05 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 1.6818D-01 1.0125D-01 Trust test= 2.22D+00 RLast= 3.37D-02 DXMaxT set to 1.01D-01 ITU= 1 -1 1 -1 1 0 1 1 1 -1 0 -1 -1 0 0 0 1 1 0 -1 ITU= -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00127 0.00200 0.00294 0.00328 0.00356 Eigenvalues --- 0.00394 0.00402 0.00739 0.00915 0.01248 Eigenvalues --- 0.01569 0.01695 0.01783 0.01875 0.02035 Eigenvalues --- 0.02070 0.02137 0.02238 0.02274 0.02277 Eigenvalues --- 0.02285 0.02292 0.02293 0.02297 0.02299 Eigenvalues --- 0.02301 0.02304 0.02306 0.02307 0.02309 Eigenvalues --- 0.02310 0.02316 0.02317 0.02327 0.02340 Eigenvalues --- 0.02364 0.02416 0.02434 0.02640 0.03553 Eigenvalues --- 0.04395 0.04623 0.04761 0.05466 0.05485 Eigenvalues --- 0.05535 0.05551 0.05614 0.05677 0.05693 Eigenvalues --- 0.05761 0.06220 0.06560 0.06681 0.06813 Eigenvalues --- 0.06938 0.08706 0.10518 0.13273 0.14957 Eigenvalues --- 0.15198 0.15401 0.15683 0.15739 0.15909 Eigenvalues --- 0.15935 0.15976 0.15991 0.15994 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16011 0.16014 0.16022 0.16029 Eigenvalues --- 0.16061 0.16111 0.16160 0.16294 0.16490 Eigenvalues --- 0.16674 0.19618 0.21392 0.21839 0.21955 Eigenvalues --- 0.22005 0.22018 0.22059 0.22214 0.22764 Eigenvalues --- 0.23047 0.23224 0.23673 0.23826 0.24460 Eigenvalues --- 0.25283 0.25472 0.25873 0.26926 0.28747 Eigenvalues --- 0.29063 0.29478 0.29696 0.29892 0.31001 Eigenvalues --- 0.31229 0.32656 0.33071 0.34013 0.34350 Eigenvalues --- 0.34982 0.35035 0.35058 0.35087 0.35142 Eigenvalues --- 0.35183 0.35215 0.35232 0.35318 0.35520 Eigenvalues --- 0.35859 0.35914 0.35960 0.35968 0.35978 Eigenvalues --- 0.35989 0.35999 0.36007 0.36012 0.36020 Eigenvalues --- 0.36034 0.36069 0.36089 0.36341 0.36829 Eigenvalues --- 0.37607 0.39877 0.41074 0.43001 0.43212 Eigenvalues --- 0.43688 0.43718 0.43885 0.44288 0.44931 Eigenvalues --- 0.45273 0.45690 0.47414 0.47837 0.48095 Eigenvalues --- 0.48216 0.48259 0.48448 0.48521 0.48622 Eigenvalues --- 0.49042 0.49985 0.52653 0.59293 0.67776 Eigenvalues --- 0.76236 0.93459 0.95368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.43257606D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.88562 0.46282 1.26134 -0.54322 0.81310 RFO-DIIS coefs: -0.06707 -0.04745 -0.00268 0.00878 Iteration 1 RMS(Cart)= 0.01617581 RMS(Int)= 0.00007808 Iteration 2 RMS(Cart)= 0.00013594 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90190 -0.00002 -0.00010 -0.00006 -0.00015 2.90174 R2 2.89886 0.00002 -0.00004 0.00010 0.00005 2.89891 R3 2.90459 0.00005 0.00023 0.00008 0.00031 2.90490 R4 2.80592 -0.00004 0.00027 -0.00027 -0.00001 2.80592 R5 2.05776 0.00002 -0.00011 0.00008 -0.00003 2.05773 R6 2.06409 -0.00002 -0.00006 -0.00002 -0.00008 2.06401 R7 2.06317 0.00003 0.00007 0.00005 0.00012 2.06329 R8 2.06533 -0.00002 -0.00002 -0.00002 -0.00004 2.06529 R9 2.06463 0.00000 -0.00004 0.00001 -0.00003 2.06460 R10 2.06142 0.00000 -0.00002 0.00001 -0.00000 2.06142 R11 2.06431 0.00001 0.00005 -0.00002 0.00003 2.06434 R12 2.06418 -0.00001 -0.00003 0.00002 -0.00001 2.06417 R13 2.05874 -0.00002 0.00002 -0.00003 -0.00000 2.05874 R14 2.53340 0.00008 0.00053 -0.00013 0.00040 2.53380 R15 1.92383 0.00001 -0.00031 0.00008 -0.00023 1.92360 R16 2.93571 -0.00004 -0.00007 0.00026 0.00020 2.93591 R17 2.32899 -0.00021 -0.00063 0.00012 -0.00051 2.32848 R18 2.89298 -0.00004 0.00008 0.00003 0.00011 2.89310 R19 2.80765 -0.00027 -0.00001 -0.00038 -0.00039 2.80726 R20 2.05916 -0.00002 -0.00008 0.00001 -0.00007 2.05908 R21 2.63353 0.00010 0.00012 0.00005 0.00017 2.63370 R22 2.64208 -0.00018 -0.00028 -0.00001 -0.00029 2.64180 R23 2.63308 -0.00001 -0.00020 0.00003 -0.00017 2.63291 R24 2.04475 -0.00001 -0.00002 -0.00002 -0.00004 2.04471 R25 2.62649 0.00004 0.00019 0.00005 0.00024 2.62673 R26 2.04762 -0.00000 0.00001 -0.00001 0.00001 2.04762 R27 2.63211 -0.00002 -0.00014 -0.00003 -0.00017 2.63194 R28 2.04727 -0.00000 -0.00001 0.00001 -0.00000 2.04727 R29 2.62614 0.00001 0.00009 0.00006 0.00015 2.62629 R30 2.04766 -0.00000 -0.00002 0.00002 -0.00000 2.04766 R31 2.04766 -0.00002 0.00004 0.00001 0.00005 2.04771 R32 2.79128 -0.00002 -0.00016 0.00012 -0.00004 2.79124 R33 2.56955 -0.00011 -0.00006 0.00022 0.00016 2.56971 R34 2.86520 0.00006 0.00046 -0.00032 0.00014 2.86534 R35 2.05221 -0.00003 -0.00004 -0.00016 -0.00020 2.05201 R36 2.06423 -0.00011 -0.00051 0.00007 -0.00044 2.06379 R37 2.63496 0.00002 0.00063 -0.00012 0.00051 2.63547 R38 2.64091 -0.00005 -0.00062 0.00008 -0.00055 2.64036 R39 2.63291 -0.00007 -0.00053 0.00016 -0.00037 2.63254 R40 2.04949 0.00001 -0.00007 0.00008 0.00000 2.04949 R41 2.62760 -0.00005 0.00015 -0.00005 0.00009 2.62769 R42 2.04752 -0.00000 -0.00002 0.00001 -0.00001 2.04751 R43 2.63412 -0.00009 -0.00064 0.00019 -0.00046 2.63367 R44 2.04743 -0.00000 -0.00003 0.00002 -0.00002 2.04742 R45 2.62598 0.00004 0.00042 -0.00009 0.00033 2.62631 R46 2.04757 -0.00001 -0.00005 0.00002 -0.00002 2.04754 R47 2.04880 -0.00002 -0.00003 0.00002 -0.00002 2.04878 R48 2.83957 0.00002 -0.00000 0.00015 0.00015 2.83972 R49 2.33942 -0.00004 0.00009 -0.00010 -0.00001 2.33941 R50 2.63929 -0.00010 -0.00019 -0.00005 -0.00024 2.63906 R51 2.63897 -0.00005 -0.00013 0.00006 -0.00006 2.63890 R52 2.62631 0.00011 0.00039 0.00001 0.00040 2.62671 R53 2.04666 -0.00000 -0.00007 0.00000 -0.00007 2.04658 R54 2.63201 -0.00004 -0.00027 0.00005 -0.00022 2.63179 R55 2.04701 0.00000 0.00001 0.00000 0.00002 2.04703 R56 2.63014 0.00002 0.00007 0.00007 0.00014 2.63028 R57 2.04711 0.00000 0.00002 0.00000 0.00002 2.04713 R58 2.62888 0.00000 -0.00007 -0.00003 -0.00010 2.62878 R59 2.04694 -0.00000 -0.00002 0.00000 -0.00002 2.04692 R60 2.04720 -0.00000 -0.00031 0.00006 -0.00025 2.04695 A1 1.91327 0.00002 -0.00000 0.00008 0.00007 1.91335 A2 1.93122 0.00004 0.00025 0.00007 0.00032 1.93154 A3 1.92586 -0.00006 0.00039 -0.00039 0.00001 1.92586 A4 1.91468 -0.00004 -0.00058 0.00014 -0.00045 1.91423 A5 1.85116 0.00004 -0.00003 0.00015 0.00012 1.85128 A6 1.92603 0.00001 -0.00005 -0.00004 -0.00009 1.92594 A7 1.93933 -0.00003 -0.00023 -0.00001 -0.00024 1.93908 A8 1.91314 0.00000 -0.00007 -0.00006 -0.00013 1.91301 A9 1.93009 0.00000 0.00008 -0.00001 0.00007 1.93016 A10 1.89513 0.00002 0.00027 0.00008 0.00035 1.89548 A11 1.89511 0.00001 0.00019 -0.00002 0.00017 1.89528 A12 1.88998 -0.00000 -0.00025 0.00004 -0.00021 1.88977 A13 1.93919 -0.00000 -0.00006 0.00008 0.00002 1.93921 A14 1.93796 0.00001 0.00015 -0.00016 -0.00001 1.93795 A15 1.91795 0.00001 -0.00004 0.00005 0.00001 1.91796 A16 1.89372 -0.00000 -0.00005 0.00003 -0.00003 1.89369 A17 1.88545 0.00000 0.00000 0.00005 0.00006 1.88551 A18 1.88799 -0.00001 0.00001 -0.00005 -0.00004 1.88795 A19 1.93130 -0.00002 -0.00014 -0.00007 -0.00021 1.93109 A20 1.91666 0.00001 0.00011 0.00013 0.00024 1.91691 A21 1.93703 0.00006 0.00066 0.00001 0.00067 1.93770 A22 1.88645 -0.00000 -0.00021 0.00001 -0.00020 1.88626 A23 1.89799 -0.00002 -0.00019 -0.00003 -0.00021 1.89778 A24 1.89325 -0.00003 -0.00027 -0.00006 -0.00032 1.89293 A25 2.21187 -0.00011 -0.00044 -0.00019 -0.00062 2.21125 A26 2.05734 0.00001 -0.00058 0.00007 -0.00049 2.05685 A27 2.00753 0.00011 0.00010 0.00037 0.00049 2.00802 A28 2.04010 -0.00015 0.00019 0.00005 0.00024 2.04034 A29 2.18377 0.00003 0.00015 -0.00026 -0.00012 2.18365 A30 2.05907 0.00011 -0.00032 0.00021 -0.00011 2.05896 A31 1.98062 0.00015 -0.00125 0.00042 -0.00084 1.97979 A32 2.03316 -0.00006 0.00147 0.00032 0.00179 2.03495 A33 1.77943 0.00000 0.00033 -0.00017 0.00017 1.77960 A34 1.96930 -0.00013 -0.00062 -0.00012 -0.00074 1.96856 A35 1.85448 -0.00006 -0.00082 -0.00019 -0.00101 1.85347 A36 1.81751 0.00011 0.00100 -0.00043 0.00057 1.81808 A37 2.13845 0.00030 0.00236 -0.00010 0.00227 2.14071 A38 2.07448 -0.00031 -0.00218 -0.00001 -0.00218 2.07230 A39 2.06828 0.00002 -0.00013 0.00012 -0.00000 2.06828 A40 2.10682 -0.00003 -0.00001 -0.00006 -0.00007 2.10675 A41 2.10033 0.00003 0.00024 -0.00016 0.00008 2.10041 A42 2.07602 -0.00001 -0.00023 0.00022 -0.00002 2.07601 A43 2.10055 -0.00001 0.00008 -0.00004 0.00004 2.10060 A44 2.08558 0.00001 -0.00007 0.00009 0.00002 2.08559 A45 2.09705 0.00000 -0.00001 -0.00005 -0.00006 2.09699 A46 2.08337 -0.00001 -0.00005 0.00005 -0.00000 2.08337 A47 2.10031 0.00002 0.00016 -0.00006 0.00010 2.10041 A48 2.09951 -0.00001 -0.00011 0.00001 -0.00010 2.09940 A49 2.09714 0.00000 -0.00014 0.00003 -0.00010 2.09704 A50 2.09735 0.00000 0.00012 -0.00002 0.00010 2.09745 A51 2.08868 -0.00001 0.00001 -0.00001 -0.00000 2.08868 A52 2.11009 0.00003 0.00024 -0.00011 0.00013 2.11022 A53 2.09275 -0.00005 -0.00004 0.00013 0.00009 2.09284 A54 2.08034 0.00002 -0.00020 -0.00002 -0.00022 2.08012 A55 2.01560 0.00028 0.00048 -0.00003 0.00046 2.01606 A56 2.11148 -0.00027 -0.00088 0.00052 -0.00035 2.11113 A57 2.15610 -0.00001 0.00039 -0.00050 -0.00010 2.15600 A58 1.99196 0.00019 0.00105 0.00001 0.00106 1.99302 A59 1.88138 -0.00005 -0.00061 0.00048 -0.00013 1.88125 A60 1.89756 -0.00009 0.00038 -0.00033 0.00005 1.89762 A61 1.90715 -0.00012 -0.00241 0.00022 -0.00219 1.90496 A62 1.90937 0.00003 0.00151 -0.00028 0.00123 1.91060 A63 1.87267 0.00003 -0.00000 -0.00010 -0.00010 1.87257 A64 2.10060 -0.00023 -0.00117 0.00005 -0.00111 2.09949 A65 2.10726 0.00028 0.00136 -0.00012 0.00124 2.10850 A66 2.07445 -0.00006 -0.00020 0.00005 -0.00015 2.07430 A67 2.10677 0.00005 0.00025 -0.00003 0.00022 2.10699 A68 2.08778 -0.00001 0.00001 0.00005 0.00006 2.08783 A69 2.08864 -0.00004 -0.00026 -0.00003 -0.00028 2.08836 A70 2.09461 -0.00000 -0.00011 -0.00000 -0.00011 2.09450 A71 2.09132 -0.00003 -0.00007 -0.00008 -0.00015 2.09117 A72 2.09725 0.00003 0.00018 0.00008 0.00027 2.09752 A73 2.08890 -0.00002 -0.00011 -0.00001 -0.00012 2.08878 A74 2.09759 0.00003 0.00011 0.00007 0.00018 2.09777 A75 2.09669 -0.00001 -0.00000 -0.00006 -0.00006 2.09663 A76 2.09700 0.00004 0.00033 -0.00002 0.00032 2.09732 A77 2.09511 -0.00004 -0.00023 0.00005 -0.00018 2.09492 A78 2.09107 0.00000 -0.00011 -0.00003 -0.00014 2.09093 A79 2.10464 -0.00001 -0.00016 0.00000 -0.00016 2.10448 A80 2.09171 0.00004 0.00041 0.00007 0.00049 2.09220 A81 2.08684 -0.00003 -0.00025 -0.00008 -0.00033 2.08651 A82 2.09351 -0.00011 0.00016 -0.00032 -0.00016 2.09335 A83 2.12247 -0.00009 -0.00074 0.00034 -0.00040 2.12207 A84 2.06702 0.00020 0.00061 -0.00003 0.00058 2.06760 A85 2.06956 0.00008 -0.00129 0.00062 -0.00067 2.06890 A86 2.12367 -0.00016 0.00115 -0.00064 0.00051 2.12418 A87 2.08528 0.00008 0.00029 0.00005 0.00034 2.08563 A88 2.09857 -0.00006 -0.00024 -0.00004 -0.00027 2.09830 A89 2.08682 0.00003 -0.00006 0.00012 0.00006 2.08689 A90 2.09779 0.00003 0.00029 -0.00009 0.00021 2.09800 A91 2.09604 -0.00000 -0.00007 0.00000 -0.00007 2.09597 A92 2.09043 0.00001 0.00022 -0.00006 0.00016 2.09059 A93 2.09669 -0.00001 -0.00015 0.00005 -0.00009 2.09659 A94 2.09208 0.00002 0.00019 0.00003 0.00022 2.09230 A95 2.09585 -0.00002 -0.00024 0.00002 -0.00021 2.09564 A96 2.09525 0.00000 0.00005 -0.00005 -0.00000 2.09524 A97 2.09681 -0.00003 -0.00011 -0.00006 -0.00017 2.09664 A98 2.09729 0.00001 -0.00005 0.00004 -0.00001 2.09728 A99 2.08909 0.00002 0.00016 0.00002 0.00018 2.08926 A100 2.09724 -0.00001 -0.00008 0.00001 -0.00007 2.09718 A101 2.09744 -0.00008 -0.00030 -0.00038 -0.00067 2.09677 A102 2.08838 0.00009 0.00041 0.00037 0.00078 2.08916 D1 3.13078 -0.00001 -0.00487 -0.00025 -0.00513 3.12565 D2 -1.05768 0.00000 -0.00472 -0.00021 -0.00493 -1.06261 D3 1.02487 -0.00000 -0.00502 -0.00021 -0.00523 1.01964 D4 -1.03841 -0.00003 -0.00544 0.00001 -0.00543 -1.04384 D5 1.05631 -0.00002 -0.00529 0.00006 -0.00523 1.05108 D6 3.13886 -0.00002 -0.00559 0.00006 -0.00553 3.13333 D7 1.09826 -0.00003 -0.00506 -0.00026 -0.00532 1.09294 D8 -3.09020 -0.00001 -0.00491 -0.00021 -0.00512 -3.09532 D9 -1.00765 -0.00002 -0.00521 -0.00021 -0.00542 -1.01307 D10 -3.12916 0.00002 -0.00229 -0.00002 -0.00231 -3.13148 D11 -1.01978 0.00002 -0.00230 -0.00005 -0.00235 -1.02213 D12 1.06831 0.00001 -0.00222 -0.00018 -0.00240 1.06591 D13 1.03008 -0.00001 -0.00223 -0.00025 -0.00247 1.02761 D14 3.13946 -0.00001 -0.00223 -0.00027 -0.00250 3.13696 D15 -1.05563 -0.00002 -0.00216 -0.00040 -0.00256 -1.05819 D16 -1.05002 -0.00002 -0.00184 -0.00035 -0.00220 -1.05221 D17 1.05937 -0.00002 -0.00185 -0.00038 -0.00223 1.05714 D18 -3.13573 -0.00003 -0.00178 -0.00051 -0.00228 -3.13801 D19 -3.11230 -0.00002 -0.00081 -0.00097 -0.00179 -3.11408 D20 -1.03114 -0.00003 -0.00109 -0.00092 -0.00201 -1.03315 D21 1.06207 -0.00002 -0.00093 -0.00090 -0.00183 1.06025 D22 -0.99914 -0.00000 -0.00104 -0.00074 -0.00178 -1.00092 D23 1.08202 -0.00001 -0.00131 -0.00069 -0.00200 1.08002 D24 -3.10796 -0.00001 -0.00115 -0.00067 -0.00182 -3.10978 D25 1.03432 0.00002 -0.00145 -0.00050 -0.00195 1.03237 D26 3.11548 0.00001 -0.00172 -0.00045 -0.00217 3.11330 D27 -1.07450 0.00002 -0.00156 -0.00043 -0.00199 -1.07649 D28 -1.04836 0.00003 0.00444 -0.00030 0.00413 -1.04423 D29 2.22157 -0.00001 0.01294 -0.00285 0.01009 2.23167 D30 -3.11922 0.00002 0.00425 -0.00028 0.00397 -3.11525 D31 0.15072 -0.00002 0.01276 -0.00283 0.00993 0.16066 D32 1.09135 0.00004 0.00499 -0.00051 0.00448 1.09583 D33 -1.92190 0.00001 0.01350 -0.00305 0.01044 -1.91145 D34 -3.10932 -0.00001 0.00176 -0.00130 0.00046 -3.10886 D35 0.00801 0.00003 0.00267 -0.00158 0.00109 0.00911 D36 -0.09291 0.00002 -0.00658 0.00116 -0.00542 -0.09834 D37 3.02442 0.00006 -0.00567 0.00089 -0.00479 3.01963 D38 1.47562 0.00003 0.01165 -0.00000 0.01165 1.48727 D39 -0.85559 0.00014 0.01241 -0.00063 0.01178 -0.84381 D40 -2.82099 0.00003 0.01035 -0.00014 0.01021 -2.81078 D41 -1.64350 -0.00001 0.01080 0.00025 0.01106 -1.63244 D42 2.30847 0.00010 0.01156 -0.00037 0.01119 2.31966 D43 0.34307 -0.00001 0.00950 0.00011 0.00962 0.35269 D44 -0.01366 0.00003 -0.02063 -0.00176 -0.02240 -0.03606 D45 3.05940 0.00002 -0.01954 -0.00146 -0.02100 3.03841 D46 2.34747 -0.00005 -0.02037 -0.00097 -0.02134 2.32614 D47 -0.86264 -0.00005 -0.01927 -0.00066 -0.01994 -0.88258 D48 -1.95475 -0.00001 -0.01996 -0.00165 -0.02161 -1.97636 D49 1.11832 -0.00002 -0.01887 -0.00135 -0.02021 1.09811 D50 -1.75557 -0.00002 0.00312 -0.00224 0.00088 -1.75470 D51 1.38928 -0.00004 -0.00079 -0.00108 -0.00187 1.38741 D52 2.19133 -0.00004 0.00416 -0.00310 0.00107 2.19240 D53 -0.94700 -0.00006 0.00026 -0.00194 -0.00168 -0.94868 D54 0.18797 0.00002 0.00484 -0.00257 0.00228 0.19024 D55 -2.95037 0.00001 0.00094 -0.00141 -0.00047 -2.95084 D56 3.08555 -0.00002 0.00119 0.00024 0.00143 3.08698 D57 -0.06134 -0.00002 0.00079 -0.00025 0.00054 -0.06081 D58 0.01225 -0.00000 0.00018 -0.00006 0.00012 0.01237 D59 -3.13464 -0.00000 -0.00023 -0.00055 -0.00077 -3.13542 D60 -3.09232 -0.00001 -0.00166 -0.00020 -0.00187 -3.09419 D61 0.04874 -0.00001 -0.00203 -0.00029 -0.00232 0.04642 D62 -0.01647 0.00000 -0.00052 0.00008 -0.00043 -0.01691 D63 3.12459 0.00000 -0.00088 -0.00000 -0.00088 3.12371 D64 -0.00092 0.00000 0.00017 -0.00003 0.00015 -0.00077 D65 3.13666 0.00000 -0.00001 -0.00012 -0.00013 3.13653 D66 -3.13728 0.00000 0.00057 0.00046 0.00103 -3.13626 D67 0.00030 0.00000 0.00039 0.00037 0.00075 0.00105 D68 -0.00647 0.00000 -0.00019 0.00009 -0.00010 -0.00657 D69 3.13823 0.00000 0.00034 -0.00011 0.00023 3.13846 D70 3.13916 0.00000 -0.00000 0.00018 0.00018 3.13933 D71 0.00068 0.00000 0.00052 -0.00002 0.00051 0.00119 D72 0.00230 -0.00001 -0.00014 -0.00007 -0.00021 0.00209 D73 -3.13320 -0.00000 0.00040 -0.00008 0.00032 -3.13288 D74 3.14078 -0.00000 -0.00067 0.00013 -0.00054 3.14024 D75 0.00528 0.00000 -0.00013 0.00012 -0.00001 0.00527 D76 0.00933 0.00000 0.00051 -0.00002 0.00049 0.00982 D77 -3.13173 0.00000 0.00087 0.00007 0.00093 -3.13080 D78 -3.13832 0.00000 -0.00003 -0.00001 -0.00004 -3.13836 D79 0.00380 -0.00000 0.00033 0.00008 0.00041 0.00421 D80 1.11800 0.00003 -0.00243 -0.00088 -0.00331 1.11469 D81 -3.04331 -0.00004 -0.00526 -0.00025 -0.00550 -3.04881 D82 -1.01861 -0.00008 -0.00539 -0.00028 -0.00567 -1.02428 D83 -2.02694 0.00004 0.00159 -0.00207 -0.00048 -2.02742 D84 0.09493 -0.00002 -0.00124 -0.00144 -0.00268 0.09226 D85 2.11963 -0.00007 -0.00137 -0.00147 -0.00284 2.11679 D86 2.90220 -0.00005 0.00210 -0.00112 0.00097 2.90318 D87 -0.21835 -0.00003 0.00013 -0.00040 -0.00027 -0.21861 D88 -0.23586 -0.00007 -0.00213 0.00013 -0.00200 -0.23787 D89 2.92677 -0.00005 -0.00409 0.00085 -0.00324 2.92353 D90 -2.08073 -0.00002 0.00377 0.00013 0.00390 -2.07684 D91 1.10630 -0.00002 0.00394 0.00047 0.00441 1.11070 D92 2.09486 0.00001 0.00561 -0.00066 0.00495 2.09981 D93 -1.00130 0.00000 0.00578 -0.00032 0.00546 -0.99584 D94 0.04941 0.00002 0.00614 -0.00051 0.00563 0.05503 D95 -3.04675 0.00002 0.00631 -0.00017 0.00614 -3.04061 D96 -3.09866 -0.00000 0.00038 -0.00016 0.00022 -3.09845 D97 0.04021 -0.00003 -0.00090 -0.00046 -0.00135 0.03886 D98 -0.00166 0.00001 0.00025 -0.00050 -0.00025 -0.00191 D99 3.13722 -0.00001 -0.00102 -0.00079 -0.00182 3.13540 D100 3.09918 0.00002 0.00043 0.00027 0.00070 3.09989 D101 -0.04155 0.00002 0.00050 0.00070 0.00120 -0.04036 D102 0.00235 0.00001 0.00063 0.00061 0.00123 0.00359 D103 -3.13838 0.00001 0.00069 0.00104 0.00173 -3.13665 D104 0.00008 -0.00003 -0.00068 -0.00002 -0.00070 -0.00063 D105 -3.13935 -0.00002 -0.00137 0.00023 -0.00114 -3.14049 D106 -3.13880 -0.00000 0.00059 0.00028 0.00087 -3.13793 D107 0.00497 0.00001 -0.00010 0.00053 0.00043 0.00539 D108 0.00084 0.00001 0.00025 0.00043 0.00067 0.00151 D109 -3.14089 0.00001 -0.00001 0.00023 0.00022 -3.14067 D110 3.14025 0.00001 0.00094 0.00018 0.00112 3.14137 D111 -0.00147 0.00000 0.00068 -0.00002 0.00066 -0.00081 D112 -0.00015 0.00001 0.00062 -0.00032 0.00030 0.00016 D113 3.13814 -0.00000 -0.00015 -0.00036 -0.00051 3.13763 D114 3.14158 0.00001 0.00088 -0.00012 0.00076 -3.14085 D115 -0.00332 -0.00000 0.00011 -0.00017 -0.00006 -0.00338 D116 -0.00147 -0.00002 -0.00106 -0.00021 -0.00127 -0.00274 D117 3.13927 -0.00003 -0.00113 -0.00063 -0.00176 3.13751 D118 -3.13976 -0.00001 -0.00030 -0.00016 -0.00046 -3.14022 D119 0.00097 -0.00001 -0.00036 -0.00059 -0.00095 0.00003 D120 2.21102 0.00002 0.00541 0.00090 0.00630 2.21733 D121 -1.03476 0.00004 0.00713 0.00125 0.00839 -1.02638 D122 -0.95095 -0.00001 0.00729 0.00020 0.00750 -0.94345 D123 2.08645 0.00002 0.00902 0.00056 0.00958 2.09603 D124 3.06364 0.00001 0.00208 0.00015 0.00223 3.06588 D125 -0.08007 -0.00000 0.00121 0.00014 0.00135 -0.07872 D126 0.02390 0.00000 0.00035 -0.00016 0.00019 0.02408 D127 -3.11982 -0.00001 -0.00053 -0.00016 -0.00070 -3.12052 D128 -3.04061 -0.00001 -0.00101 -0.00040 -0.00141 -3.04202 D129 0.08429 0.00003 0.00155 -0.00016 0.00138 0.08567 D130 -0.00413 0.00001 0.00064 -0.00000 0.00064 -0.00350 D131 3.12077 0.00006 0.00320 0.00023 0.00343 3.12420 D132 -0.02455 -0.00002 -0.00112 0.00017 -0.00095 -0.02551 D133 3.12455 -0.00001 -0.00071 0.00006 -0.00066 3.12389 D134 3.11918 -0.00001 -0.00024 0.00017 -0.00006 3.11911 D135 -0.01490 0.00000 0.00017 0.00006 0.00023 -0.01467 D136 0.00530 0.00002 0.00092 -0.00002 0.00090 0.00620 D137 -3.13142 0.00000 0.00009 0.00006 0.00014 -3.13128 D138 3.13936 0.00001 0.00051 0.00010 0.00061 3.13996 D139 0.00263 -0.00001 -0.00032 0.00017 -0.00015 0.00248 D140 0.01446 -0.00000 0.00007 -0.00015 -0.00008 0.01438 D141 -3.12739 -0.00002 -0.00110 0.00012 -0.00098 -3.12837 D142 -3.13200 0.00002 0.00090 -0.00022 0.00068 -3.13132 D143 0.00933 -0.00001 -0.00028 0.00005 -0.00022 0.00911 D144 -0.01501 -0.00002 -0.00085 0.00016 -0.00069 -0.01570 D145 -3.14000 -0.00006 -0.00339 -0.00007 -0.00346 3.13973 D146 3.12684 0.00001 0.00032 -0.00011 0.00021 3.12705 D147 0.00185 -0.00003 -0.00222 -0.00034 -0.00256 -0.00071 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.091243 0.001800 NO RMS Displacement 0.016194 0.001200 NO Predicted change in Energy=-6.405458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932711 0.043078 2.058548 2 6 0 -3.493749 1.438758 1.750035 3 1 0 -3.907140 1.481411 0.743554 4 1 0 -4.285364 1.681268 2.462419 5 1 0 -2.711141 2.195091 1.837253 6 6 0 -2.339706 0.027271 3.473246 7 1 0 -1.923465 -0.954020 3.714600 8 1 0 -1.548738 0.773994 3.575295 9 1 0 -3.117288 0.253289 4.204171 10 6 0 -4.035798 -1.021785 1.947759 11 1 0 -3.642630 -2.010679 2.194429 12 1 0 -4.842728 -0.793642 2.647730 13 1 0 -4.450715 -1.051376 0.940861 14 7 0 -1.811543 -0.277362 1.139303 15 6 0 -1.866623 -0.344357 -0.198717 16 6 0 -0.559521 -0.744662 -0.936931 17 6 0 -0.358189 -2.258772 -1.040741 18 6 0 -1.246867 -3.175594 -0.482112 19 6 0 -1.059185 -4.545152 -0.656202 20 6 0 0.020439 -5.018171 -1.392937 21 6 0 0.909162 -4.109636 -1.962602 22 6 0 0.716486 -2.743927 -1.791767 23 1 0 1.411832 -2.050809 -2.250319 24 1 0 1.750640 -4.463778 -2.546237 25 1 0 0.167832 -6.083214 -1.525762 26 1 0 -1.759569 -5.240685 -0.209229 27 1 0 -2.092152 -2.832645 0.099807 28 7 0 0.677279 -0.025822 -0.536408 29 6 0 1.099501 1.064975 -1.438405 30 6 0 0.117711 2.217460 -1.521746 31 6 0 -0.474166 2.550675 -2.739793 32 6 0 -1.337859 3.639359 -2.837126 33 6 0 -1.618756 4.406894 -1.712173 34 6 0 -1.031090 4.082126 -0.490899 35 6 0 -0.168337 2.996550 -0.397727 36 1 0 0.286229 2.755225 0.556501 37 1 0 -1.243090 4.678527 0.388512 38 1 0 -2.290704 5.253743 -1.784227 39 1 0 -1.790401 3.884439 -3.790597 40 1 0 -0.256397 1.957982 -3.621569 41 1 0 2.056121 1.436975 -1.083967 42 1 0 1.261437 0.651863 -2.436315 43 6 0 1.353968 -0.372624 0.590961 44 6 0 2.746470 0.144279 0.818784 45 6 0 3.028753 0.792737 2.022990 46 6 0 4.325200 1.204667 2.308696 47 6 0 5.354878 0.945101 1.407612 48 6 0 5.082321 0.278709 0.216405 49 6 0 3.781420 -0.112773 -0.082808 50 1 0 3.576873 -0.629438 -1.012614 51 1 0 5.881714 0.063577 -0.482147 52 1 0 6.366835 1.257814 1.634955 53 1 0 4.533089 1.721666 3.237621 54 1 0 2.230414 0.975136 2.731712 55 8 0 0.859136 -1.128090 1.437697 56 1 0 -0.755685 -0.394001 -1.949763 57 8 0 -2.873617 -0.137111 -0.877885 58 1 0 -0.932605 -0.584932 1.550447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558454 0.1452453 0.1098559 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.9655918849 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.74D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001020 -0.000281 -0.004979 Ang= 0.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48096048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3692 2843. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-13 for 3694 3692. Error on total polarization charges = 0.02367 SCF Done: E(RB3LYP) = -1267.99977658 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001802 -0.000005197 -0.000030333 2 6 -0.000000609 0.000003956 0.000006363 3 1 -0.000004028 -0.000002045 0.000006473 4 1 -0.000000146 0.000004184 0.000003459 5 1 0.000000959 -0.000010694 -0.000004727 6 6 0.000000024 0.000004264 -0.000007091 7 1 -0.000002456 0.000002668 0.000001879 8 1 -0.000000760 -0.000005587 0.000002794 9 1 -0.000004768 -0.000001298 0.000006532 10 6 0.000002642 -0.000000049 0.000010489 11 1 0.000001576 -0.000003272 0.000001715 12 1 -0.000004176 -0.000001396 0.000006113 13 1 -0.000005607 -0.000007117 0.000000336 14 7 0.000041048 0.000017331 0.000041801 15 6 -0.000052221 -0.000061813 -0.000058759 16 6 -0.000053926 -0.000010795 -0.000014207 17 6 0.000062361 0.000000531 -0.000013865 18 6 -0.000047423 -0.000014498 0.000018649 19 6 0.000001893 -0.000014503 -0.000042792 20 6 0.000006476 0.000034596 0.000006594 21 6 -0.000007052 -0.000011243 0.000025845 22 6 0.000004547 -0.000037040 -0.000006782 23 1 -0.000011463 0.000031810 0.000012393 24 1 0.000004689 0.000001150 -0.000001107 25 1 -0.000006732 0.000006384 -0.000002052 26 1 0.000005064 0.000001039 0.000001887 27 1 0.000000430 0.000005582 0.000018630 28 7 0.000009075 0.000076957 -0.000045345 29 6 -0.000074086 -0.000007750 0.000076558 30 6 0.000177790 -0.000076859 -0.000041586 31 6 -0.000066389 0.000009180 -0.000047501 32 6 -0.000021087 0.000008110 0.000066987 33 6 0.000069826 -0.000012864 -0.000002067 34 6 -0.000064739 -0.000030693 -0.000027986 35 6 -0.000034673 0.000087682 0.000058532 36 1 0.000014882 0.000008044 -0.000011350 37 1 0.000000276 0.000004672 0.000004136 38 1 -0.000004316 0.000006851 -0.000001579 39 1 0.000004259 0.000006205 -0.000008808 40 1 -0.000000381 0.000008357 -0.000018311 41 1 -0.000039588 -0.000002565 -0.000054164 42 1 0.000042569 0.000020116 0.000012882 43 6 -0.000040951 0.000004918 0.000017220 44 6 -0.000006183 0.000052854 0.000030919 45 6 -0.000008284 -0.000057041 0.000001067 46 6 0.000016252 0.000042591 -0.000018552 47 6 0.000013942 -0.000022208 -0.000005447 48 6 -0.000009221 -0.000001855 -0.000010416 49 6 -0.000007391 -0.000006649 0.000019941 50 1 0.000026528 -0.000022846 -0.000037016 51 1 -0.000000536 -0.000002150 -0.000003770 52 1 0.000004245 -0.000003258 -0.000002331 53 1 0.000002646 0.000002053 -0.000003414 54 1 -0.000006089 0.000007068 -0.000007779 55 8 0.000032010 -0.000024665 0.000040633 56 1 -0.000009988 0.000005130 0.000003418 57 8 0.000081277 0.000019630 0.000034877 58 1 -0.000030214 -0.000025959 -0.000009988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177790 RMS 0.000030677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085621 RMS 0.000019641 Search for a local minimum. Step number 71 out of a maximum of 319 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 64 65 66 67 68 69 70 71 DE= -3.13D-06 DEPred=-6.41D-06 R= 4.88D-01 Trust test= 4.88D-01 RLast= 6.92D-02 DXMaxT set to 1.01D-01 ITU= 0 1 -1 1 -1 1 0 1 1 1 -1 0 -1 -1 0 0 0 1 1 0 ITU= -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00130 0.00198 0.00308 0.00328 0.00357 Eigenvalues --- 0.00395 0.00403 0.00732 0.00930 0.01235 Eigenvalues --- 0.01535 0.01692 0.01788 0.01858 0.02062 Eigenvalues --- 0.02110 0.02180 0.02242 0.02274 0.02278 Eigenvalues --- 0.02282 0.02293 0.02295 0.02295 0.02300 Eigenvalues --- 0.02302 0.02304 0.02306 0.02308 0.02310 Eigenvalues --- 0.02311 0.02316 0.02323 0.02334 0.02342 Eigenvalues --- 0.02361 0.02425 0.02446 0.02562 0.03505 Eigenvalues --- 0.04259 0.04620 0.04750 0.05451 0.05484 Eigenvalues --- 0.05536 0.05549 0.05615 0.05672 0.05693 Eigenvalues --- 0.05733 0.06179 0.06569 0.06618 0.06757 Eigenvalues --- 0.06984 0.08755 0.10567 0.13445 0.15060 Eigenvalues --- 0.15293 0.15411 0.15683 0.15722 0.15914 Eigenvalues --- 0.15947 0.15978 0.15989 0.15994 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16010 0.16013 0.16017 0.16024 0.16031 Eigenvalues --- 0.16071 0.16106 0.16159 0.16290 0.16522 Eigenvalues --- 0.16663 0.19597 0.21347 0.21845 0.21967 Eigenvalues --- 0.22001 0.22036 0.22047 0.22236 0.22719 Eigenvalues --- 0.22982 0.23267 0.23584 0.24007 0.24308 Eigenvalues --- 0.25116 0.25490 0.26028 0.26896 0.28745 Eigenvalues --- 0.29261 0.29468 0.29683 0.29898 0.31111 Eigenvalues --- 0.31329 0.32223 0.32936 0.34020 0.34351 Eigenvalues --- 0.34984 0.35039 0.35056 0.35087 0.35135 Eigenvalues --- 0.35184 0.35214 0.35223 0.35315 0.35604 Eigenvalues --- 0.35820 0.35940 0.35959 0.35964 0.35978 Eigenvalues --- 0.35980 0.35998 0.36006 0.36012 0.36014 Eigenvalues --- 0.36031 0.36056 0.36115 0.36370 0.36634 Eigenvalues --- 0.37551 0.39381 0.40883 0.42935 0.43213 Eigenvalues --- 0.43701 0.43708 0.43894 0.44289 0.44946 Eigenvalues --- 0.45178 0.45531 0.47328 0.47722 0.48094 Eigenvalues --- 0.48206 0.48266 0.48445 0.48523 0.48698 Eigenvalues --- 0.49040 0.50091 0.51949 0.59323 0.69538 Eigenvalues --- 0.76704 0.93262 0.94732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.21822689D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19405 -1.29805 0.38123 0.16914 -0.08662 RFO-DIIS coefs: 0.84688 -0.08446 -0.06553 -0.03809 -0.01853 Iteration 1 RMS(Cart)= 0.00948347 RMS(Int)= 0.00001969 Iteration 2 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90174 0.00001 0.00002 -0.00001 0.00001 2.90175 R2 2.89891 0.00001 0.00002 0.00001 0.00002 2.89894 R3 2.90490 -0.00002 0.00005 -0.00004 0.00000 2.90490 R4 2.80592 -0.00002 0.00006 -0.00003 0.00003 2.80594 R5 2.05773 -0.00000 -0.00003 0.00000 -0.00002 2.05771 R6 2.06401 0.00000 0.00002 -0.00000 0.00001 2.06402 R7 2.06329 0.00000 -0.00000 -0.00001 -0.00001 2.06327 R8 2.06529 -0.00000 0.00000 -0.00000 0.00000 2.06529 R9 2.06460 0.00000 -0.00001 0.00001 0.00000 2.06460 R10 2.06142 0.00000 0.00002 -0.00001 0.00000 2.06143 R11 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R12 2.06417 0.00000 0.00001 -0.00001 -0.00000 2.06417 R13 2.05874 -0.00000 -0.00000 -0.00002 -0.00002 2.05872 R14 2.53380 -0.00001 0.00006 0.00001 0.00006 2.53386 R15 1.92360 0.00004 0.00003 0.00003 0.00006 1.92366 R16 2.93591 -0.00007 -0.00008 -0.00014 -0.00021 2.93569 R17 2.32848 0.00009 0.00007 -0.00000 0.00007 2.32854 R18 2.89310 -0.00002 -0.00002 0.00004 0.00002 2.89312 R19 2.80726 -0.00007 -0.00003 -0.00003 -0.00007 2.80719 R20 2.05908 -0.00001 0.00004 -0.00008 -0.00004 2.05904 R21 2.63370 -0.00002 -0.00020 0.00005 -0.00015 2.63355 R22 2.64180 -0.00002 0.00011 -0.00004 0.00007 2.64187 R23 2.63291 0.00003 0.00006 -0.00001 0.00005 2.63296 R24 2.04471 0.00001 0.00000 0.00001 0.00001 2.04472 R25 2.62673 -0.00002 0.00000 -0.00002 -0.00002 2.62671 R26 2.04762 -0.00000 0.00001 -0.00001 -0.00000 2.04762 R27 2.63194 0.00003 0.00006 0.00001 0.00007 2.63200 R28 2.04727 0.00000 0.00001 -0.00000 0.00000 2.04727 R29 2.62629 -0.00001 -0.00004 0.00000 -0.00004 2.62626 R30 2.04766 0.00000 0.00001 -0.00000 0.00000 2.04766 R31 2.04771 -0.00002 -0.00003 0.00001 -0.00002 2.04769 R32 2.79124 -0.00001 -0.00012 0.00013 0.00000 2.79124 R33 2.56971 -0.00002 0.00027 -0.00012 0.00015 2.56986 R34 2.86534 0.00000 -0.00026 0.00021 -0.00006 2.86528 R35 2.05201 0.00002 -0.00003 0.00001 -0.00002 2.05199 R36 2.06379 0.00002 -0.00003 0.00007 0.00004 2.06383 R37 2.63547 -0.00007 -0.00011 -0.00002 -0.00013 2.63533 R38 2.64036 0.00008 -0.00004 0.00018 0.00014 2.64050 R39 2.63254 0.00005 0.00003 0.00008 0.00011 2.63265 R40 2.04949 0.00000 0.00002 -0.00001 0.00001 2.04950 R41 2.62769 -0.00002 -0.00011 0.00002 -0.00009 2.62761 R42 2.04751 0.00000 0.00001 -0.00001 0.00000 2.04752 R43 2.63367 0.00004 0.00003 0.00007 0.00010 2.63377 R44 2.04742 0.00000 0.00001 -0.00000 0.00000 2.04742 R45 2.62631 -0.00003 -0.00015 0.00004 -0.00011 2.62620 R46 2.04754 0.00000 0.00001 0.00000 0.00001 2.04755 R47 2.04878 -0.00001 0.00010 -0.00010 0.00001 2.04879 R48 2.83972 -0.00001 -0.00026 -0.00002 -0.00028 2.83944 R49 2.33941 -0.00005 0.00016 -0.00010 0.00007 2.33948 R50 2.63906 -0.00001 0.00014 -0.00005 0.00009 2.63914 R51 2.63890 0.00005 0.00010 0.00003 0.00013 2.63904 R52 2.62671 -0.00003 -0.00008 -0.00003 -0.00011 2.62660 R53 2.04658 0.00001 -0.00006 0.00003 -0.00003 2.04655 R54 2.63179 0.00002 0.00006 -0.00001 0.00005 2.63184 R55 2.04703 -0.00000 0.00000 -0.00001 -0.00001 2.04702 R56 2.63028 -0.00002 0.00004 -0.00005 -0.00002 2.63026 R57 2.04713 0.00000 0.00001 -0.00001 0.00000 2.04714 R58 2.62878 -0.00000 -0.00007 0.00002 -0.00005 2.62873 R59 2.04692 0.00000 -0.00000 0.00000 -0.00000 2.04692 R60 2.04695 0.00004 -0.00014 0.00013 -0.00000 2.04694 A1 1.91335 -0.00000 0.00005 -0.00009 -0.00004 1.91330 A2 1.93154 0.00000 0.00008 -0.00004 0.00004 1.93157 A3 1.92586 -0.00001 -0.00004 0.00009 0.00005 1.92592 A4 1.91423 0.00000 -0.00010 0.00005 -0.00005 1.91418 A5 1.85128 0.00000 0.00000 -0.00004 -0.00004 1.85124 A6 1.92594 0.00000 -0.00000 0.00003 0.00003 1.92597 A7 1.93908 0.00001 -0.00003 0.00006 0.00003 1.93912 A8 1.91301 0.00000 -0.00001 0.00001 -0.00000 1.91301 A9 1.93016 -0.00001 0.00001 -0.00006 -0.00005 1.93011 A10 1.89548 -0.00000 0.00005 0.00000 0.00005 1.89553 A11 1.89528 -0.00000 0.00010 -0.00009 0.00001 1.89529 A12 1.88977 0.00001 -0.00011 0.00008 -0.00003 1.88974 A13 1.93921 0.00000 -0.00001 0.00003 0.00002 1.93923 A14 1.93795 -0.00000 -0.00005 0.00001 -0.00004 1.93791 A15 1.91796 0.00000 0.00004 -0.00003 0.00002 1.91798 A16 1.89369 0.00000 0.00001 -0.00001 0.00000 1.89370 A17 1.88551 -0.00000 0.00000 0.00001 0.00001 1.88552 A18 1.88795 -0.00000 0.00001 -0.00002 -0.00001 1.88794 A19 1.93109 -0.00000 -0.00004 -0.00001 -0.00005 1.93104 A20 1.91691 -0.00001 0.00003 -0.00002 0.00001 1.91692 A21 1.93770 -0.00001 0.00013 -0.00004 0.00009 1.93779 A22 1.88626 0.00001 -0.00005 0.00004 -0.00002 1.88624 A23 1.89778 0.00000 -0.00004 0.00000 -0.00004 1.89773 A24 1.89293 0.00001 -0.00003 0.00003 0.00000 1.89293 A25 2.21125 0.00002 -0.00005 0.00023 0.00016 2.21141 A26 2.05685 -0.00001 -0.00005 -0.00009 -0.00016 2.05669 A27 2.00802 -0.00001 -0.00015 -0.00004 -0.00021 2.00781 A28 2.04034 -0.00002 0.00015 -0.00018 -0.00003 2.04031 A29 2.18365 0.00004 -0.00008 0.00026 0.00019 2.18384 A30 2.05896 -0.00002 -0.00007 -0.00008 -0.00015 2.05881 A31 1.97979 0.00006 -0.00024 0.00014 -0.00010 1.97969 A32 2.03495 -0.00004 0.00065 -0.00013 0.00052 2.03548 A33 1.77960 -0.00002 0.00023 -0.00019 0.00004 1.77964 A34 1.96856 -0.00001 -0.00051 0.00024 -0.00027 1.96829 A35 1.85347 -0.00001 0.00003 -0.00018 -0.00015 1.85332 A36 1.81808 0.00001 -0.00011 0.00003 -0.00008 1.81800 A37 2.14071 0.00001 0.00072 -0.00002 0.00070 2.14142 A38 2.07230 -0.00003 -0.00073 -0.00001 -0.00074 2.07156 A39 2.06828 0.00003 0.00006 0.00004 0.00010 2.06838 A40 2.10675 -0.00001 -0.00002 -0.00001 -0.00003 2.10672 A41 2.10041 -0.00001 -0.00002 -0.00006 -0.00008 2.10033 A42 2.07601 0.00002 0.00005 0.00007 0.00011 2.07612 A43 2.10060 -0.00001 -0.00001 -0.00003 -0.00004 2.10056 A44 2.08559 0.00001 0.00003 0.00001 0.00004 2.08564 A45 2.09699 0.00000 -0.00002 0.00002 -0.00001 2.09698 A46 2.08337 0.00001 0.00003 0.00004 0.00007 2.08344 A47 2.10041 -0.00001 -0.00004 -0.00003 -0.00007 2.10034 A48 2.09940 0.00000 0.00000 -0.00001 -0.00000 2.09940 A49 2.09704 -0.00001 -0.00006 0.00000 -0.00006 2.09698 A50 2.09745 0.00000 0.00006 -0.00002 0.00003 2.09748 A51 2.08868 0.00000 0.00000 0.00002 0.00002 2.08870 A52 2.11022 -0.00001 -0.00001 -0.00003 -0.00004 2.11018 A53 2.09284 -0.00003 -0.00000 -0.00005 -0.00006 2.09279 A54 2.08012 0.00003 0.00001 0.00008 0.00009 2.08021 A55 2.01606 -0.00002 -0.00027 0.00014 -0.00017 2.01589 A56 2.11113 0.00002 -0.00005 0.00012 0.00004 2.11117 A57 2.15600 0.00001 0.00042 -0.00026 0.00013 2.15612 A58 1.99302 -0.00002 -0.00024 0.00009 -0.00014 1.99287 A59 1.88125 -0.00005 0.00010 -0.00028 -0.00017 1.88108 A60 1.89762 0.00003 0.00016 0.00002 0.00018 1.89779 A61 1.90496 0.00008 -0.00023 0.00028 0.00005 1.90501 A62 1.91060 -0.00005 0.00032 -0.00031 0.00001 1.91061 A63 1.87257 0.00001 -0.00012 0.00021 0.00009 1.87266 A64 2.09949 0.00002 0.00031 0.00004 0.00035 2.09984 A65 2.10850 -0.00000 -0.00041 0.00009 -0.00032 2.10818 A66 2.07430 -0.00001 0.00008 -0.00011 -0.00003 2.07428 A67 2.10699 0.00001 -0.00005 0.00007 0.00001 2.10700 A68 2.08783 -0.00002 -0.00001 -0.00006 -0.00007 2.08776 A69 2.08836 0.00001 0.00007 -0.00001 0.00006 2.08842 A70 2.09450 0.00000 -0.00001 0.00001 -0.00000 2.09449 A71 2.09117 -0.00001 0.00009 -0.00008 0.00001 2.09118 A72 2.09752 0.00000 -0.00009 0.00007 -0.00001 2.09751 A73 2.08878 -0.00000 0.00001 -0.00000 0.00001 2.08879 A74 2.09777 0.00001 -0.00007 0.00008 0.00001 2.09778 A75 2.09663 -0.00001 0.00006 -0.00007 -0.00001 2.09662 A76 2.09732 -0.00001 0.00001 -0.00004 -0.00003 2.09730 A77 2.09492 0.00000 0.00006 -0.00006 0.00000 2.09492 A78 2.09093 0.00001 -0.00007 0.00009 0.00003 2.09096 A79 2.10448 0.00001 -0.00004 0.00008 0.00003 2.10451 A80 2.09220 -0.00002 0.00002 -0.00009 -0.00007 2.09213 A81 2.08651 0.00000 0.00003 0.00001 0.00004 2.08654 A82 2.09335 0.00003 0.00060 -0.00028 0.00032 2.09367 A83 2.12207 -0.00003 -0.00033 0.00003 -0.00030 2.12177 A84 2.06760 0.00000 -0.00026 0.00024 -0.00002 2.06757 A85 2.06890 0.00005 -0.00029 -0.00007 -0.00036 2.06854 A86 2.12418 -0.00004 0.00046 0.00001 0.00046 2.12465 A87 2.08563 -0.00001 -0.00016 -0.00000 -0.00016 2.08546 A88 2.09830 0.00000 0.00010 -0.00002 0.00009 2.09838 A89 2.08689 -0.00000 -0.00028 0.00005 -0.00023 2.08665 A90 2.09800 -0.00000 0.00018 -0.00003 0.00015 2.09815 A91 2.09597 0.00001 -0.00005 0.00005 -0.00000 2.09597 A92 2.09059 -0.00001 0.00008 -0.00006 0.00002 2.09061 A93 2.09659 -0.00000 -0.00003 0.00001 -0.00002 2.09658 A94 2.09230 -0.00000 0.00004 -0.00002 0.00001 2.09231 A95 2.09564 0.00001 -0.00001 0.00004 0.00003 2.09567 A96 2.09524 -0.00000 -0.00003 -0.00001 -0.00004 2.09520 A97 2.09664 -0.00000 -0.00004 0.00000 -0.00004 2.09660 A98 2.09728 -0.00000 -0.00003 0.00000 -0.00003 2.09726 A99 2.08926 0.00000 0.00007 -0.00000 0.00007 2.08933 A100 2.09718 0.00000 0.00010 -0.00000 0.00010 2.09728 A101 2.09677 0.00002 -0.00016 0.00012 -0.00004 2.09673 A102 2.08916 -0.00002 0.00006 -0.00013 -0.00007 2.08909 D1 3.12565 -0.00000 -0.00072 0.00020 -0.00053 3.12513 D2 -1.06261 -0.00000 -0.00069 0.00024 -0.00045 -1.06305 D3 1.01964 0.00000 -0.00083 0.00031 -0.00052 1.01912 D4 -1.04384 -0.00000 -0.00076 0.00017 -0.00059 -1.04443 D5 1.05108 0.00000 -0.00073 0.00022 -0.00051 1.05057 D6 3.13333 0.00000 -0.00087 0.00029 -0.00058 3.13275 D7 1.09294 -0.00000 -0.00073 0.00025 -0.00048 1.09245 D8 -3.09532 0.00000 -0.00070 0.00030 -0.00040 -3.09573 D9 -1.01307 0.00000 -0.00084 0.00036 -0.00048 -1.01355 D10 -3.13148 0.00000 -0.00085 0.00030 -0.00055 -3.13202 D11 -1.02213 0.00000 -0.00088 0.00032 -0.00056 -1.02269 D12 1.06591 0.00000 -0.00088 0.00029 -0.00059 1.06532 D13 1.02761 -0.00000 -0.00092 0.00038 -0.00054 1.02707 D14 3.13696 -0.00000 -0.00095 0.00040 -0.00055 3.13640 D15 -1.05819 -0.00000 -0.00095 0.00037 -0.00058 -1.05877 D16 -1.05221 -0.00001 -0.00087 0.00034 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-3.10860 D35 0.00911 -0.00000 0.00142 -0.00091 0.00051 0.00962 D36 -0.09834 -0.00002 -0.00164 -0.00007 -0.00171 -0.10004 D37 3.01963 0.00000 -0.00144 -0.00002 -0.00146 3.01817 D38 1.48727 0.00001 0.00307 0.00052 0.00360 1.49087 D39 -0.84381 0.00001 0.00343 0.00013 0.00356 -0.84024 D40 -2.81078 0.00002 0.00314 0.00027 0.00340 -2.80737 D41 -1.63244 -0.00001 0.00289 0.00048 0.00336 -1.62908 D42 2.31966 -0.00001 0.00324 0.00009 0.00333 2.32299 D43 0.35269 -0.00000 0.00295 0.00022 0.00317 0.35586 D44 -0.03606 -0.00001 -0.01068 -0.00059 -0.01127 -0.04733 D45 3.03841 -0.00000 -0.00975 -0.00041 -0.01016 3.02825 D46 2.32614 -0.00002 -0.01048 -0.00039 -0.01087 2.31527 D47 -0.88258 -0.00001 -0.00955 -0.00020 -0.00975 -0.89233 D48 -1.97636 -0.00001 -0.01085 -0.00033 -0.01119 -1.98755 D49 1.09811 -0.00000 -0.00993 -0.00014 -0.01007 1.08804 D50 -1.75470 0.00003 0.00308 0.00017 0.00325 -1.75144 D51 1.38741 0.00003 0.00041 0.00046 0.00087 1.38828 D52 2.19240 -0.00001 0.00332 -0.00017 0.00315 2.19555 D53 -0.94868 -0.00001 0.00065 0.00012 0.00077 -0.94791 D54 0.19024 -0.00000 0.00359 -0.00009 0.00350 0.19374 D55 -2.95084 -0.00000 0.00092 0.00020 0.00112 -2.94972 D56 3.08698 0.00000 0.00095 -0.00006 0.00090 3.08788 D57 -0.06081 0.00001 0.00076 0.00004 0.00080 -0.06000 D58 0.01237 -0.00001 0.00006 -0.00025 -0.00018 0.01219 D59 -3.13542 -0.00000 -0.00013 -0.00015 -0.00028 -3.13570 D60 -3.09419 -0.00000 -0.00107 0.00008 -0.00099 -3.09518 D61 0.04642 -0.00000 -0.00120 -0.00006 -0.00125 0.04517 D62 -0.01691 0.00001 -0.00015 0.00026 0.00011 -0.01680 D63 3.12371 0.00001 -0.00027 0.00012 -0.00016 3.12355 D64 -0.00077 0.00000 0.00006 0.00003 0.00009 -0.00068 D65 3.13653 0.00001 -0.00005 0.00024 0.00018 3.13672 D66 -3.13626 -0.00000 0.00025 -0.00007 0.00019 -3.13607 D67 0.00105 -0.00000 0.00014 0.00014 0.00028 0.00133 D68 -0.00657 0.00000 -0.00009 0.00018 0.00009 -0.00649 D69 3.13846 -0.00000 -0.00008 0.00014 0.00006 3.13852 D70 3.13933 -0.00000 0.00002 -0.00003 -0.00001 3.13932 D71 0.00119 -0.00000 0.00003 -0.00007 -0.00004 0.00115 D72 0.00209 -0.00000 0.00001 -0.00017 -0.00016 0.00193 D73 -3.13288 -0.00000 0.00020 -0.00012 0.00008 -3.13280 D74 3.14024 0.00000 -0.00000 -0.00013 -0.00013 3.14011 D75 0.00527 0.00000 0.00019 -0.00008 0.00010 0.00537 D76 0.00982 -0.00000 0.00011 -0.00005 0.00006 0.00988 D77 -3.13080 -0.00000 0.00024 0.00008 0.00032 -3.13048 D78 -3.13836 -0.00000 -0.00008 -0.00010 -0.00018 -3.13853 D79 0.00421 -0.00000 0.00005 0.00004 0.00009 0.00429 D80 1.11469 -0.00005 0.00009 -0.00028 -0.00018 1.11451 D81 -3.04881 0.00000 -0.00027 -0.00007 -0.00034 -3.04915 D82 -1.02428 0.00001 -0.00028 0.00004 -0.00023 -1.02451 D83 -2.02742 -0.00005 0.00285 -0.00058 0.00227 -2.02516 D84 0.09226 -0.00000 0.00248 -0.00037 0.00211 0.09437 D85 2.11679 0.00000 0.00248 -0.00026 0.00222 2.11901 D86 2.90318 -0.00007 -0.00217 -0.00059 -0.00276 2.90042 D87 -0.21861 -0.00003 -0.00208 -0.00035 -0.00243 -0.22104 D88 -0.23787 -0.00007 -0.00506 -0.00027 -0.00533 -0.24320 D89 2.92353 -0.00003 -0.00497 -0.00004 -0.00501 2.91852 D90 -2.07684 -0.00000 0.00241 0.00005 0.00246 -2.07438 D91 1.11070 -0.00002 0.00268 -0.00044 0.00224 1.11295 D92 2.09981 0.00002 0.00260 0.00014 0.00274 2.10255 D93 -0.99584 0.00001 0.00287 -0.00034 0.00253 -0.99331 D94 0.05503 -0.00002 0.00269 -0.00009 0.00260 0.05763 D95 -3.04061 -0.00003 0.00296 -0.00058 0.00238 -3.03823 D96 -3.09845 -0.00000 0.00040 -0.00020 0.00020 -3.09825 D97 0.03886 0.00000 0.00007 0.00004 0.00010 0.03896 D98 -0.00191 0.00001 0.00012 0.00029 0.00040 -0.00151 D99 3.13540 0.00002 -0.00022 0.00052 0.00031 3.13570 D100 3.09989 -0.00000 -0.00017 -0.00002 -0.00020 3.09969 D101 -0.04036 -0.00000 -0.00023 0.00024 0.00001 -0.04035 D102 0.00359 -0.00002 0.00009 -0.00051 -0.00042 0.00317 D103 -3.13665 -0.00002 0.00004 -0.00025 -0.00021 -3.13687 D104 -0.00063 -0.00001 -0.00021 0.00009 -0.00012 -0.00074 D105 -3.14049 0.00000 -0.00031 0.00025 -0.00007 -3.14056 D106 -3.13793 -0.00001 0.00013 -0.00015 -0.00002 -3.13795 D107 0.00539 0.00000 0.00002 0.00001 0.00003 0.00542 D108 0.00151 -0.00000 0.00009 -0.00025 -0.00016 0.00136 D109 -3.14067 0.00001 -0.00029 0.00024 -0.00005 -3.14072 D110 3.14137 -0.00001 0.00020 -0.00040 -0.00021 3.14116 D111 -0.00081 -0.00000 -0.00018 0.00009 -0.00010 -0.00091 D112 0.00016 -0.00000 0.00011 0.00003 0.00014 0.00030 D113 3.13763 0.00001 0.00007 0.00012 0.00019 3.13782 D114 -3.14085 -0.00001 0.00049 -0.00046 0.00003 -3.14081 D115 -0.00338 0.00000 0.00045 -0.00037 0.00008 -0.00330 D116 -0.00274 0.00001 -0.00021 0.00035 0.00015 -0.00259 D117 3.13751 0.00001 -0.00015 0.00010 -0.00006 3.13745 D118 -3.14022 0.00000 -0.00016 0.00026 0.00010 -3.14012 D119 0.00003 0.00000 -0.00011 0.00001 -0.00010 -0.00008 D120 2.21733 0.00003 0.00999 0.00069 0.01067 2.22800 D121 -1.02638 0.00001 0.01009 -0.00010 0.00999 -1.01639 D122 -0.94345 -0.00001 0.00990 0.00046 0.01035 -0.93310 D123 2.09603 -0.00003 0.01000 -0.00033 0.00967 2.10570 D124 3.06588 -0.00002 0.00028 -0.00070 -0.00043 3.06545 D125 -0.07872 -0.00001 -0.00055 0.00023 -0.00032 -0.07905 D126 0.02408 0.00000 0.00014 0.00007 0.00021 0.02429 D127 -3.12052 0.00001 -0.00069 0.00100 0.00031 -3.12020 D128 -3.04202 0.00002 0.00030 0.00047 0.00078 -3.04124 D129 0.08567 0.00000 0.00063 -0.00023 0.00040 0.08607 D130 -0.00350 -0.00000 0.00040 -0.00033 0.00007 -0.00342 D131 3.12420 -0.00002 0.00072 -0.00103 -0.00030 3.12389 D132 -0.02551 0.00000 -0.00059 0.00031 -0.00027 -0.02578 D133 3.12389 0.00000 -0.00045 0.00031 -0.00014 3.12375 D134 3.11911 -0.00001 0.00025 -0.00063 -0.00038 3.11873 D135 -0.01467 -0.00001 0.00039 -0.00064 -0.00025 -0.01492 D136 0.00620 -0.00000 0.00050 -0.00043 0.00006 0.00627 D137 -3.13128 0.00000 0.00027 -0.00002 0.00025 -3.13103 D138 3.13996 -0.00001 0.00036 -0.00043 -0.00007 3.13989 D139 0.00248 -0.00000 0.00013 -0.00002 0.00012 0.00260 D140 0.01438 0.00000 0.00004 0.00017 0.00021 0.01459 D141 -3.12837 0.00001 -0.00021 0.00057 0.00036 -3.12801 D142 -3.13132 -0.00000 0.00027 -0.00024 0.00003 -3.13129 D143 0.00911 0.00000 0.00002 0.00016 0.00017 0.00928 D144 -0.01570 -0.00000 -0.00049 0.00021 -0.00028 -0.01598 D145 3.13973 0.00001 -0.00081 0.00091 0.00009 3.13982 D146 3.12705 -0.00000 -0.00024 -0.00018 -0.00043 3.12662 D147 -0.00071 0.00001 -0.00057 0.00051 -0.00005 -0.00076 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.047177 0.001800 NO RMS Displacement 0.009486 0.001200 NO Predicted change in Energy=-2.273650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933785 0.000674 2.054664 2 6 0 -3.522291 1.383505 1.739502 3 1 0 -3.936289 1.413232 0.732818 4 1 0 -4.318615 1.613703 2.450730 5 1 0 -2.754787 2.155540 1.823197 6 6 0 -2.340152 0.003591 3.469196 7 1 0 -1.905069 -0.968256 3.715485 8 1 0 -1.563630 0.765884 3.567010 9 1 0 -3.121689 0.218468 4.199265 10 6 0 -4.015708 -1.086263 1.949678 11 1 0 -3.603048 -2.065917 2.201326 12 1 0 -4.826825 -0.870489 2.648731 13 1 0 -4.430198 -1.129295 0.943099 14 7 0 -1.806755 -0.302214 1.136613 15 6 0 -1.860516 -0.376392 -0.201114 16 6 0 -0.546069 -0.755046 -0.937471 17 6 0 -0.318498 -2.265624 -1.038645 18 6 0 -1.184120 -3.197152 -0.468460 19 6 0 -0.972065 -4.563516 -0.639869 20 6 0 0.109310 -5.018422 -1.385370 21 6 0 0.975221 -4.095145 -1.966437 22 6 0 0.758143 -2.732787 -1.798283 23 1 0 1.435571 -2.028073 -2.265870 24 1 0 1.817653 -4.435244 -2.557010 25 1 0 0.275620 -6.080931 -1.516149 26 1 0 -1.654822 -5.270721 -0.184027 27 1 0 -2.030074 -2.868207 0.120539 28 7 0 0.678062 -0.014595 -0.537527 29 6 0 1.079529 1.084435 -1.439007 30 6 0 0.076839 2.218900 -1.520197 31 6 0 -0.524773 2.540842 -2.736424 32 6 0 -1.408097 3.613939 -2.831506 33 6 0 -1.699128 4.376837 -1.706031 34 6 0 -1.102079 4.063057 -0.486376 35 6 0 -0.219855 2.993124 -0.395483 36 1 0 0.241878 2.760289 0.557416 37 1 0 -1.322087 4.655889 0.393488 38 1 0 -2.386273 5.211554 -1.776333 39 1 0 -1.867956 3.850441 -3.783644 40 1 0 -0.299184 1.951664 -3.618597 41 1 0 2.029537 1.473368 -1.084997 42 1 0 1.247977 0.675331 -2.437513 43 6 0 1.360582 -0.348555 0.590302 44 6 0 2.745196 0.189424 0.816433 45 6 0 3.021319 0.833234 2.024607 46 6 0 4.311855 1.264018 2.308984 47 6 0 5.342474 1.027831 1.402518 48 6 0 5.076599 0.365962 0.207296 49 6 0 3.781131 -0.044051 -0.090537 50 1 0 3.581789 -0.557132 -1.023449 51 1 0 5.877018 0.168702 -0.495345 52 1 0 6.350073 1.355026 1.628839 53 1 0 4.514622 1.777361 3.241059 54 1 0 2.222583 0.997041 2.737385 55 8 0 0.877448 -1.109672 1.438784 56 1 0 -0.747394 -0.409627 -1.951068 57 8 0 -2.871118 -0.191309 -0.881388 58 1 0 -0.922544 -0.592598 1.549026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1559936 0.1452604 0.1098303 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.2066240802 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999964 0.000302 -0.000389 -0.008424 Ang= 0.97 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47521200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3182 1568. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 6.65D-14 for 3227 3136. Error on total polarization charges = 0.02369 SCF Done: E(RB3LYP) = -1267.99975380 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000474 -0.000012576 -0.000022597 2 6 -0.000019408 -0.000000704 0.000001869 3 1 0.000007344 0.000001601 0.000002842 4 1 0.000002796 0.000001581 -0.000003719 5 1 0.000004836 -0.000005158 -0.000004416 6 6 -0.000002683 0.000002394 0.000000560 7 1 -0.000003549 -0.000000522 0.000000843 8 1 0.000001722 0.000001160 0.000000224 9 1 0.000000572 0.000000451 -0.000000520 10 6 -0.000004620 -0.000007163 0.000006833 11 1 0.000002849 0.000003636 0.000002420 12 1 -0.000003640 0.000002902 0.000006883 13 1 0.000004946 -0.000012123 0.000010825 14 7 0.000037831 0.000029698 0.000023636 15 6 -0.000001365 -0.000011179 -0.000034932 16 6 -0.000041653 0.000019664 -0.000036784 17 6 0.000050319 -0.000041715 0.000021281 18 6 -0.000027462 0.000019902 0.000016646 19 6 0.000014092 -0.000003324 -0.000014620 20 6 -0.000011900 0.000013569 0.000003277 21 6 0.000002161 0.000001237 0.000016234 22 6 -0.000002012 -0.000008402 -0.000028082 23 1 0.000020256 0.000005488 0.000015666 24 1 0.000004785 0.000005372 -0.000005404 25 1 -0.000003546 0.000001625 -0.000002070 26 1 0.000001893 0.000002543 0.000001118 27 1 0.000000995 -0.000000207 0.000009087 28 7 -0.000007557 0.000059118 0.000003246 29 6 -0.000065405 -0.000033348 0.000041237 30 6 0.000085676 -0.000036106 -0.000004788 31 6 -0.000015677 -0.000011778 -0.000029249 32 6 -0.000006617 0.000000751 0.000029711 33 6 0.000028948 0.000002610 -0.000005858 34 6 -0.000029475 -0.000019618 -0.000006500 35 6 -0.000031004 0.000028319 0.000030190 36 1 0.000019366 0.000005898 -0.000004490 37 1 0.000003954 -0.000001357 0.000006047 38 1 -0.000004443 0.000005454 -0.000002332 39 1 0.000002767 0.000000994 -0.000011415 40 1 0.000001970 -0.000006027 0.000009823 41 1 -0.000009325 0.000004839 -0.000017659 42 1 0.000020820 0.000006097 -0.000012197 43 6 -0.000049738 0.000044564 0.000003944 44 6 -0.000012539 0.000000236 -0.000009924 45 6 0.000025474 -0.000042570 0.000008267 46 6 0.000004086 0.000023746 -0.000009879 47 6 0.000007130 -0.000014730 -0.000007669 48 6 -0.000018312 -0.000004960 0.000001763 49 6 0.000002501 0.000016021 0.000006013 50 1 -0.000018078 -0.000030881 -0.000032848 51 1 0.000006589 0.000000710 0.000001728 52 1 0.000000940 -0.000002130 0.000002186 53 1 -0.000000601 0.000002262 -0.000003830 54 1 -0.000008071 0.000003037 -0.000005385 55 8 0.000048010 -0.000042460 0.000019848 56 1 0.000012857 0.000014457 -0.000008997 57 8 -0.000011782 0.000026007 0.000018343 58 1 -0.000018496 -0.000008905 0.000003574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085676 RMS 0.000019263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074030 RMS 0.000016354 Search for a local minimum. Step number 72 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 DE= 2.28D-05 DEPred=-2.27D-07 R=-1.00D+02 Trust test=-1.00D+02 RLast= 3.68D-02 DXMaxT set to 5.06D-02 ITU= -1 0 1 -1 1 -1 1 0 1 1 1 -1 0 -1 -1 0 0 0 1 1 ITU= 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00046 0.00196 0.00311 0.00346 0.00368 Eigenvalues --- 0.00397 0.00407 0.00686 0.00937 0.01252 Eigenvalues --- 0.01530 0.01688 0.01783 0.01847 0.02080 Eigenvalues --- 0.02128 0.02209 0.02244 0.02273 0.02279 Eigenvalues --- 0.02282 0.02293 0.02296 0.02297 0.02300 Eigenvalues --- 0.02303 0.02305 0.02306 0.02309 0.02309 Eigenvalues --- 0.02312 0.02321 0.02325 0.02338 0.02357 Eigenvalues --- 0.02369 0.02437 0.02473 0.02570 0.03517 Eigenvalues --- 0.04293 0.04647 0.04773 0.05442 0.05484 Eigenvalues --- 0.05536 0.05547 0.05620 0.05670 0.05692 Eigenvalues --- 0.05711 0.06156 0.06560 0.06568 0.06765 Eigenvalues --- 0.06976 0.08596 0.10449 0.13397 0.15098 Eigenvalues --- 0.15353 0.15420 0.15610 0.15726 0.15914 Eigenvalues --- 0.15948 0.15976 0.15986 0.15995 0.15997 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16011 0.16015 0.16021 0.16029 0.16035 Eigenvalues --- 0.16053 0.16132 0.16183 0.16228 0.16384 Eigenvalues --- 0.16759 0.19108 0.21395 0.21823 0.21952 Eigenvalues --- 0.22000 0.22023 0.22051 0.22246 0.22499 Eigenvalues --- 0.22974 0.23184 0.23342 0.23802 0.24329 Eigenvalues --- 0.24840 0.25470 0.26334 0.26912 0.28751 Eigenvalues --- 0.28926 0.29453 0.29598 0.29949 0.31170 Eigenvalues --- 0.31524 0.32172 0.33020 0.34017 0.34352 Eigenvalues --- 0.34997 0.35027 0.35041 0.35058 0.35127 Eigenvalues --- 0.35180 0.35189 0.35227 0.35311 0.35545 Eigenvalues --- 0.35775 0.35929 0.35960 0.35965 0.35979 Eigenvalues --- 0.35983 0.35999 0.36006 0.36012 0.36015 Eigenvalues --- 0.36034 0.36080 0.36138 0.36395 0.36431 Eigenvalues --- 0.37542 0.39331 0.40847 0.42920 0.43272 Eigenvalues --- 0.43615 0.43696 0.43780 0.44175 0.44632 Eigenvalues --- 0.45028 0.46209 0.47171 0.47716 0.48095 Eigenvalues --- 0.48207 0.48282 0.48422 0.48516 0.48740 Eigenvalues --- 0.48855 0.49869 0.51071 0.59305 0.70574 Eigenvalues --- 0.77508 0.92657 0.94901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.84852246D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00686059 RMS(Int)= 0.00001911 Iteration 2 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90175 -0.00001 0.00000 -0.00002 -0.00002 2.90173 R2 2.89894 0.00000 0.00000 0.00005 0.00005 2.89899 R3 2.90490 -0.00002 0.00000 0.00005 0.00005 2.90496 R4 2.80594 -0.00002 0.00000 -0.00005 -0.00005 2.80589 R5 2.05771 0.00001 0.00000 -0.00001 -0.00001 2.05770 R6 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R7 2.06327 -0.00000 0.00000 0.00003 0.00003 2.06330 R8 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R9 2.06460 -0.00000 0.00000 0.00001 0.00001 2.06461 R10 2.06143 -0.00000 0.00000 0.00000 0.00000 2.06143 R11 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R12 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R13 2.05872 0.00001 0.00000 -0.00000 -0.00000 2.05872 R14 2.53386 -0.00002 0.00000 0.00003 0.00003 2.53389 R15 1.92366 0.00002 0.00000 -0.00002 -0.00002 1.92364 R16 2.93569 0.00001 0.00000 -0.00002 -0.00002 2.93568 R17 2.32854 0.00001 0.00000 0.00002 0.00002 2.32856 R18 2.89312 -0.00002 0.00000 0.00000 0.00000 2.89312 R19 2.80719 0.00004 0.00000 -0.00002 -0.00002 2.80717 R20 2.05904 0.00000 0.00000 -0.00008 -0.00008 2.05897 R21 2.63355 0.00000 0.00000 -0.00005 -0.00005 2.63350 R22 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R23 2.63296 0.00001 0.00000 -0.00001 -0.00001 2.63295 R24 2.04472 0.00000 0.00000 0.00001 0.00001 2.04472 R25 2.62671 -0.00001 0.00000 0.00007 0.00007 2.62677 R26 2.04762 -0.00000 0.00000 0.00000 0.00000 2.04762 R27 2.63200 0.00001 0.00000 -0.00001 -0.00001 2.63199 R28 2.04727 0.00000 0.00000 0.00001 0.00001 2.04728 R29 2.62626 -0.00001 0.00000 0.00005 0.00005 2.62631 R30 2.04766 0.00000 0.00000 0.00001 0.00001 2.04767 R31 2.04769 0.00001 0.00000 0.00004 0.00004 2.04773 R32 2.79124 0.00004 0.00000 -0.00001 -0.00001 2.79123 R33 2.56986 0.00002 0.00000 0.00003 0.00003 2.56989 R34 2.86528 0.00001 0.00000 -0.00011 -0.00011 2.86517 R35 2.05199 -0.00000 0.00000 -0.00003 -0.00003 2.05196 R36 2.06383 0.00002 0.00000 0.00006 0.00006 2.06389 R37 2.63533 -0.00001 0.00000 -0.00002 -0.00002 2.63531 R38 2.64050 0.00004 0.00000 0.00004 0.00004 2.64054 R39 2.63265 0.00001 0.00000 0.00003 0.00003 2.63268 R40 2.04950 -0.00000 0.00000 0.00002 0.00002 2.04952 R41 2.62761 -0.00001 0.00000 -0.00000 -0.00000 2.62761 R42 2.04752 -0.00000 0.00000 0.00001 0.00001 2.04752 R43 2.63377 0.00002 0.00000 0.00001 0.00001 2.63377 R44 2.04742 0.00000 0.00000 0.00000 0.00000 2.04743 R45 2.62620 -0.00001 0.00000 -0.00001 -0.00001 2.62619 R46 2.04755 0.00000 0.00000 0.00001 0.00001 2.04757 R47 2.04879 -0.00002 0.00000 -0.00001 -0.00001 2.04878 R48 2.83944 0.00004 0.00000 0.00007 0.00007 2.83951 R49 2.33948 -0.00006 0.00000 -0.00005 -0.00005 2.33943 R50 2.63914 -0.00001 0.00000 -0.00004 -0.00004 2.63910 R51 2.63904 0.00003 0.00000 0.00010 0.00010 2.63914 R52 2.62660 -0.00002 0.00000 0.00004 0.00004 2.62664 R53 2.04655 0.00001 0.00000 -0.00002 -0.00002 2.04654 R54 2.63184 0.00000 0.00000 -0.00003 -0.00003 2.63181 R55 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R56 2.63026 -0.00002 0.00000 0.00005 0.00005 2.63031 R57 2.04714 0.00000 0.00000 0.00001 0.00001 2.04715 R58 2.62873 0.00001 0.00000 -0.00005 -0.00005 2.62868 R59 2.04692 0.00000 0.00000 0.00001 0.00001 2.04693 R60 2.04694 -0.00000 0.00000 0.00002 0.00002 2.04696 A1 1.91330 -0.00000 0.00000 0.00001 0.00001 1.91332 A2 1.93157 -0.00001 0.00000 0.00004 0.00004 1.93161 A3 1.92592 0.00000 0.00000 -0.00008 -0.00008 1.92583 A4 1.91418 0.00001 0.00000 -0.00005 -0.00005 1.91414 A5 1.85124 0.00000 0.00000 0.00005 0.00005 1.85128 A6 1.92597 -0.00000 0.00000 0.00003 0.00003 1.92600 A7 1.93912 0.00000 0.00000 0.00000 0.00000 1.93912 A8 1.91301 -0.00001 0.00000 -0.00003 -0.00003 1.91298 A9 1.93011 -0.00000 0.00000 -0.00002 -0.00002 1.93009 A10 1.89553 -0.00000 0.00000 0.00006 0.00006 1.89559 A11 1.89529 0.00000 0.00000 0.00001 0.00001 1.89530 A12 1.88974 0.00001 0.00000 -0.00001 -0.00001 1.88972 A13 1.93923 0.00000 0.00000 0.00003 0.00003 1.93927 A14 1.93791 -0.00000 0.00000 -0.00006 -0.00006 1.93785 A15 1.91798 -0.00000 0.00000 0.00001 0.00001 1.91798 A16 1.89370 -0.00000 0.00000 0.00001 0.00001 1.89370 A17 1.88552 -0.00000 0.00000 0.00003 0.00003 1.88555 A18 1.88794 0.00000 0.00000 -0.00002 -0.00002 1.88792 A19 1.93104 0.00001 0.00000 -0.00006 -0.00006 1.93098 A20 1.91692 -0.00000 0.00000 0.00007 0.00007 1.91699 A21 1.93779 -0.00002 0.00000 0.00007 0.00007 1.93786 A22 1.88624 0.00000 0.00000 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-0.00074 0.00000 0.00000 -0.00002 -0.00002 -0.00077 D105 -3.14056 0.00001 0.00000 0.00003 0.00003 -3.14053 D106 -3.13795 -0.00000 0.00000 0.00006 0.00006 -3.13789 D107 0.00542 0.00001 0.00000 0.00011 0.00011 0.00554 D108 0.00136 0.00000 0.00000 0.00001 0.00001 0.00137 D109 -3.14072 0.00000 0.00000 0.00005 0.00005 -3.14067 D110 3.14116 -0.00000 0.00000 -0.00004 -0.00004 3.14112 D111 -0.00091 -0.00000 0.00000 -0.00001 -0.00001 -0.00092 D112 0.00030 -0.00001 0.00000 -0.00005 -0.00005 0.00025 D113 3.13782 -0.00000 0.00000 0.00006 0.00006 3.13788 D114 -3.14081 -0.00001 0.00000 -0.00008 -0.00008 -3.14090 D115 -0.00330 -0.00000 0.00000 0.00003 0.00003 -0.00327 D116 -0.00259 0.00001 0.00000 0.00010 0.00010 -0.00249 D117 3.13745 0.00001 0.00000 -0.00002 -0.00002 3.13743 D118 -3.14012 -0.00000 0.00000 -0.00001 -0.00001 -3.14013 D119 -0.00008 0.00000 0.00000 -0.00013 -0.00013 -0.00020 D120 2.22800 -0.00002 0.00000 -0.00074 -0.00074 2.22726 D121 -1.01639 -0.00002 0.00000 -0.00058 -0.00058 -1.01697 D122 -0.93310 -0.00002 0.00000 -0.00042 -0.00042 -0.93352 D123 2.10570 -0.00003 0.00000 -0.00025 -0.00025 2.10544 D124 3.06545 0.00000 0.00000 0.00019 0.00019 3.06563 D125 -0.07905 0.00001 0.00000 0.00027 0.00027 -0.07878 D126 0.02429 0.00000 0.00000 0.00002 0.00002 0.02431 D127 -3.12020 0.00001 0.00000 0.00011 0.00011 -3.12010 D128 -3.04124 -0.00000 0.00000 -0.00019 -0.00019 -3.04143 D129 0.08607 -0.00001 0.00000 -0.00015 -0.00015 0.08592 D130 -0.00342 -0.00001 0.00000 -0.00002 -0.00002 -0.00344 D131 3.12389 -0.00002 0.00000 0.00002 0.00002 3.12392 D132 -0.02578 0.00000 0.00000 0.00003 0.00003 -0.02575 D133 3.12375 0.00000 0.00000 -0.00004 -0.00004 3.12371 D134 3.11873 0.00000 0.00000 -0.00005 -0.00005 3.11868 D135 -0.01492 -0.00000 0.00000 -0.00013 -0.00013 -0.01504 D136 0.00627 -0.00001 0.00000 -0.00009 -0.00009 0.00618 D137 -3.13103 -0.00000 0.00000 -0.00004 -0.00004 -3.13107 D138 3.13989 -0.00000 0.00000 -0.00002 -0.00002 3.13987 D139 0.00260 -0.00000 0.00000 0.00003 0.00003 0.00263 D140 0.01459 0.00000 0.00000 0.00010 0.00010 0.01469 D141 -3.12801 0.00000 0.00000 0.00014 0.00014 -3.12787 D142 -3.13129 0.00000 0.00000 0.00005 0.00005 -3.13125 D143 0.00928 0.00000 0.00000 0.00009 0.00009 0.00938 D144 -0.01598 0.00000 0.00000 -0.00004 -0.00004 -0.01603 D145 3.13982 0.00001 0.00000 -0.00008 -0.00008 3.13974 D146 3.12662 0.00000 0.00000 -0.00009 -0.00009 3.12653 D147 -0.00076 0.00001 0.00000 -0.00013 -0.00013 -0.00089 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.048470 0.001800 NO RMS Displacement 0.006865 0.001200 NO Predicted change in Energy=-9.244310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933796 -0.010208 2.056801 2 6 0 -3.528595 1.369707 1.740733 3 1 0 -3.942782 1.396866 0.734062 4 1 0 -4.325872 1.596761 2.451906 5 1 0 -2.764574 2.145271 1.823862 6 6 0 -2.339582 -0.003478 3.471105 7 1 0 -1.900333 -0.973253 3.718159 8 1 0 -1.566210 0.762156 3.567816 9 1 0 -3.121691 0.208883 4.201299 10 6 0 -4.010888 -1.102108 1.953218 11 1 0 -3.593593 -2.079689 2.205272 12 1 0 -4.822575 -0.889590 2.652610 13 1 0 -4.425798 -1.147798 0.946931 14 7 0 -1.805855 -0.308726 1.138483 15 6 0 -1.859657 -0.383413 -0.199229 16 6 0 -0.543658 -0.755507 -0.936138 17 6 0 -0.309992 -2.264939 -1.040496 18 6 0 -1.163864 -3.201486 -0.460951 19 6 0 -0.945592 -4.566570 -0.634689 20 6 0 0.130477 -5.015057 -1.391733 21 6 0 0.984644 -4.086740 -1.982067 22 6 0 0.761235 -2.725660 -1.811636 23 1 0 1.429178 -2.016920 -2.286774 24 1 0 1.822641 -4.421875 -2.581722 25 1 0 0.301638 -6.076578 -1.524301 26 1 0 -1.619173 -5.277852 -0.171593 27 1 0 -2.005049 -2.877330 0.137464 28 7 0 0.677713 -0.011169 -0.535023 29 6 0 1.076367 1.089291 -1.435996 30 6 0 0.068590 2.218927 -1.520366 31 6 0 -0.531032 2.537611 -2.738419 32 6 0 -1.419167 3.606485 -2.836422 33 6 0 -1.717067 4.368340 -1.712038 34 6 0 -1.122061 4.057781 -0.490558 35 6 0 -0.235074 2.992052 -0.396731 36 1 0 0.225019 2.761719 0.557563 37 1 0 -1.347476 4.649809 0.388485 38 1 0 -2.407985 5.199751 -1.784548 39 1 0 -1.877399 3.840445 -3.789975 40 1 0 -0.300002 1.949222 -3.619723 41 1 0 2.023563 1.482872 -1.079644 42 1 0 1.249335 0.680589 -2.433929 43 6 0 1.361482 -0.343902 0.592431 44 6 0 2.744300 0.198636 0.818909 45 6 0 3.018197 0.843033 2.027253 46 6 0 4.307243 1.278217 2.311780 47 6 0 5.338665 1.045913 1.405251 48 6 0 5.075116 0.383405 0.209840 49 6 0 3.781104 -0.030999 -0.088129 50 1 0 3.583502 -0.544481 -1.021203 51 1 0 5.876274 0.189061 -0.492776 52 1 0 6.345127 1.376559 1.631641 53 1 0 4.508185 1.792018 3.243999 54 1 0 2.218947 1.003810 2.740133 55 8 0 0.880874 -1.107208 1.440342 56 1 0 -0.746457 -0.408959 -1.949011 57 8 0 -2.871309 -0.203154 -0.879255 58 1 0 -0.920340 -0.595286 1.550746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1559315 0.1451462 0.1098990 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.0368013354 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.98D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000080 -0.000013 -0.001943 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47378028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3840. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2417 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3840. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-13 for 3189 3136. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99975242 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007336 0.000007481 -0.000027657 2 6 -0.000038468 0.000005753 0.000010512 3 1 0.000006323 0.000007289 0.000004183 4 1 0.000005773 0.000000630 -0.000000124 5 1 0.000009251 0.000001427 -0.000008758 6 6 0.000008303 -0.000006792 0.000011894 7 1 -0.000002398 -0.000001159 0.000000399 8 1 0.000000364 0.000004251 -0.000002216 9 1 0.000003537 0.000001090 -0.000004932 10 6 -0.000003360 -0.000016798 0.000007734 11 1 0.000000897 0.000009658 0.000000258 12 1 -0.000006584 0.000000031 0.000010025 13 1 0.000009685 -0.000019910 0.000017865 14 7 0.000036694 0.000032841 0.000026530 15 6 0.000002717 -0.000019844 -0.000025945 16 6 -0.000000539 0.000075791 -0.000078481 17 6 0.000015233 -0.000029042 0.000054899 18 6 -0.000022804 0.000016423 0.000023410 19 6 0.000018212 -0.000017223 -0.000020445 20 6 -0.000015763 0.000034094 0.000004946 21 6 -0.000002788 -0.000007951 0.000036348 22 6 0.000012097 -0.000009329 -0.000068841 23 1 0.000012489 -0.000001919 0.000013229 24 1 0.000004449 0.000009732 -0.000007402 25 1 -0.000002097 0.000000125 -0.000000155 26 1 0.000000083 0.000003035 0.000003365 27 1 0.000008522 -0.000002121 0.000000981 28 7 -0.000088077 0.000008774 0.000038823 29 6 -0.000033404 -0.000041283 0.000028766 30 6 0.000060042 -0.000016130 0.000008768 31 6 -0.000006162 -0.000008002 -0.000019104 32 6 -0.000002882 -0.000002256 0.000020693 33 6 0.000028027 0.000004634 -0.000005497 34 6 -0.000031505 -0.000010680 -0.000012348 35 6 -0.000026489 0.000011632 0.000029755 36 1 0.000021303 0.000002698 -0.000014090 37 1 0.000007869 -0.000005595 0.000005511 38 1 -0.000000729 0.000002405 -0.000003478 39 1 -0.000001104 0.000001304 -0.000008117 40 1 0.000001410 -0.000000868 0.000017056 41 1 -0.000011674 -0.000004037 -0.000019455 42 1 0.000017664 0.000006507 -0.000004340 43 6 -0.000004462 0.000017161 0.000029230 44 6 0.000010008 -0.000029934 -0.000019530 45 6 0.000016237 -0.000038683 0.000003481 46 6 0.000009286 0.000032483 -0.000003526 47 6 0.000013689 -0.000026016 -0.000017826 48 6 -0.000040814 -0.000008983 0.000006219 49 6 0.000015629 0.000055366 0.000006812 50 1 -0.000026772 -0.000033919 -0.000023981 51 1 0.000011076 0.000002935 0.000005187 52 1 0.000000237 0.000001267 0.000002354 53 1 -0.000000929 0.000000980 -0.000005799 54 1 -0.000006081 0.000010216 0.000000473 55 8 0.000027035 -0.000020624 -0.000013788 56 1 0.000014961 0.000004075 -0.000011624 57 8 -0.000021922 0.000023526 -0.000001397 58 1 -0.000018632 -0.000016516 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088077 RMS 0.000021064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096448 RMS 0.000016320 Search for a local minimum. Step number 73 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 73 DE= 1.38D-06 DEPred=-9.24D-07 R=-1.49D+00 Trust test=-1.49D+00 RLast= 2.93D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 -1 1 -1 1 0 1 1 1 -1 0 -1 -1 0 0 0 1 ITU= 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00084 0.00193 0.00288 0.00312 0.00349 Eigenvalues --- 0.00369 0.00401 0.00641 0.00971 0.01187 Eigenvalues --- 0.01554 0.01676 0.01784 0.01844 0.02065 Eigenvalues --- 0.02130 0.02208 0.02247 0.02270 0.02279 Eigenvalues --- 0.02282 0.02288 0.02295 0.02297 0.02299 Eigenvalues --- 0.02303 0.02305 0.02306 0.02308 0.02309 Eigenvalues --- 0.02312 0.02319 0.02323 0.02331 0.02353 Eigenvalues --- 0.02375 0.02411 0.02480 0.02554 0.03549 Eigenvalues --- 0.04216 0.04668 0.04786 0.05411 0.05485 Eigenvalues --- 0.05538 0.05544 0.05622 0.05668 0.05688 Eigenvalues --- 0.05697 0.06078 0.06531 0.06573 0.06722 Eigenvalues --- 0.06970 0.08579 0.10374 0.13170 0.15013 Eigenvalues --- 0.15307 0.15401 0.15682 0.15714 0.15871 Eigenvalues --- 0.15936 0.15966 0.15986 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16010 0.16015 0.16021 0.16025 0.16052 Eigenvalues --- 0.16072 0.16116 0.16161 0.16265 0.16355 Eigenvalues --- 0.16962 0.19097 0.21314 0.21741 0.21939 Eigenvalues --- 0.21985 0.22014 0.22050 0.22234 0.22455 Eigenvalues --- 0.22928 0.23141 0.23294 0.23705 0.24377 Eigenvalues --- 0.24670 0.25506 0.26133 0.26972 0.28817 Eigenvalues --- 0.28918 0.29437 0.29616 0.29908 0.31050 Eigenvalues --- 0.31749 0.32117 0.33147 0.34007 0.34369 Eigenvalues --- 0.34981 0.35019 0.35042 0.35058 0.35129 Eigenvalues --- 0.35170 0.35187 0.35226 0.35322 0.35504 Eigenvalues --- 0.35759 0.35922 0.35960 0.35965 0.35978 Eigenvalues --- 0.35983 0.36002 0.36006 0.36012 0.36015 Eigenvalues --- 0.36037 0.36098 0.36197 0.36384 0.36446 Eigenvalues --- 0.37549 0.39240 0.40792 0.42862 0.43310 Eigenvalues --- 0.43558 0.43689 0.43771 0.44145 0.44564 Eigenvalues --- 0.44949 0.46594 0.47270 0.47828 0.48117 Eigenvalues --- 0.48202 0.48301 0.48404 0.48501 0.48740 Eigenvalues --- 0.49459 0.49787 0.51041 0.59290 0.69520 Eigenvalues --- 0.77560 0.92762 0.94857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.35180497D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 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 DidBck=F Rises=T RFO-DIIS coefs: 1.62918 -0.49616 -0.17442 1.24852 -0.04775 RFO-DIIS coefs: -0.33760 -0.06077 -0.74308 -0.01792 0.00000 Iteration 1 RMS(Cart)= 0.00543981 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90173 -0.00000 0.00000 0.00003 0.00003 2.90176 R2 2.89899 -0.00001 0.00003 -0.00003 -0.00001 2.89898 R3 2.90496 -0.00004 -0.00000 -0.00005 -0.00006 2.90490 R4 2.80589 -0.00001 -0.00007 0.00003 -0.00005 2.80584 R5 2.05770 0.00001 -0.00001 0.00004 0.00003 2.05773 R6 2.06402 -0.00000 0.00001 -0.00001 0.00000 2.06402 R7 2.06330 -0.00001 0.00001 -0.00002 -0.00001 2.06329 R8 2.06529 0.00000 0.00001 -0.00000 0.00000 2.06529 R9 2.06461 -0.00001 0.00001 -0.00000 0.00001 2.06462 R10 2.06143 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R11 2.06433 -0.00000 -0.00002 0.00002 0.00000 2.06433 R12 2.06417 0.00000 0.00000 0.00000 0.00001 2.06418 R13 2.05872 0.00001 -0.00000 0.00001 0.00001 2.05873 R14 2.53389 -0.00002 -0.00007 -0.00000 -0.00007 2.53381 R15 1.92364 0.00002 0.00000 0.00003 0.00003 1.92368 R16 2.93568 0.00001 0.00002 -0.00002 0.00001 2.93568 R17 2.32856 -0.00001 0.00010 -0.00001 0.00009 2.32865 R18 2.89312 -0.00003 -0.00001 -0.00008 -0.00009 2.89303 R19 2.80717 0.00010 0.00007 0.00018 0.00025 2.80741 R20 2.05897 0.00001 -0.00005 0.00002 -0.00002 2.05894 R21 2.63350 0.00000 -0.00004 0.00001 -0.00003 2.63347 R22 2.64187 0.00003 0.00004 0.00002 0.00006 2.64192 R23 2.63295 0.00000 0.00000 0.00002 0.00002 2.63297 R24 2.04472 -0.00001 0.00002 -0.00004 -0.00001 2.04471 R25 2.62677 -0.00003 0.00002 -0.00004 -0.00003 2.62675 R26 2.04762 -0.00000 -0.00000 0.00000 0.00000 2.04762 R27 2.63199 0.00001 0.00000 0.00003 0.00003 2.63202 R28 2.04728 -0.00000 0.00000 0.00000 0.00001 2.04728 R29 2.62631 -0.00002 0.00003 -0.00005 -0.00002 2.62629 R30 2.04767 -0.00000 0.00001 -0.00001 -0.00000 2.04767 R31 2.04773 0.00001 0.00002 0.00003 0.00005 2.04778 R32 2.79123 0.00005 -0.00002 0.00004 0.00002 2.79125 R33 2.56989 -0.00001 -0.00003 -0.00010 -0.00013 2.56976 R34 2.86517 0.00002 -0.00013 0.00008 -0.00004 2.86513 R35 2.05196 0.00001 0.00005 -0.00003 0.00002 2.05198 R36 2.06389 0.00001 0.00014 -0.00005 0.00009 2.06398 R37 2.63531 -0.00000 -0.00009 0.00004 -0.00005 2.63526 R38 2.64054 0.00002 0.00010 -0.00004 0.00006 2.64060 R39 2.63268 0.00000 0.00007 -0.00002 0.00005 2.63273 R40 2.04952 -0.00001 0.00001 -0.00001 0.00001 2.04953 R41 2.62761 -0.00001 0.00001 -0.00002 -0.00001 2.62760 R42 2.04752 -0.00000 0.00001 -0.00001 -0.00000 2.04752 R43 2.63377 0.00002 0.00006 0.00002 0.00008 2.63385 R44 2.04743 -0.00000 0.00001 -0.00000 0.00000 2.04743 R45 2.62619 -0.00001 -0.00004 0.00001 -0.00003 2.62616 R46 2.04757 -0.00000 0.00002 -0.00002 -0.00000 2.04756 R47 2.04878 -0.00002 -0.00002 -0.00000 -0.00002 2.04876 R48 2.83951 0.00002 0.00011 0.00002 0.00013 2.83964 R49 2.33943 -0.00002 -0.00008 0.00004 -0.00004 2.33939 R50 2.63910 -0.00001 -0.00000 -0.00003 -0.00003 2.63907 R51 2.63914 -0.00000 0.00007 -0.00009 -0.00002 2.63912 R52 2.62664 -0.00002 -0.00002 0.00001 -0.00001 2.62663 R53 2.04654 0.00001 0.00000 0.00005 0.00005 2.04659 R54 2.63181 0.00001 -0.00001 0.00002 0.00001 2.63182 R55 2.04702 -0.00000 -0.00000 0.00001 0.00001 2.04703 R56 2.63031 -0.00002 0.00001 -0.00002 -0.00000 2.63030 R57 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04714 R58 2.62868 0.00002 -0.00002 0.00007 0.00005 2.62873 R59 2.04693 -0.00000 0.00001 0.00000 0.00001 2.04693 R60 2.04696 -0.00001 0.00007 -0.00002 0.00005 2.04702 A1 1.91332 -0.00001 -0.00001 0.00002 0.00001 1.91333 A2 1.93161 -0.00002 -0.00001 -0.00011 -0.00012 1.93149 A3 1.92583 0.00002 -0.00006 0.00001 -0.00004 1.92579 A4 1.91414 0.00002 0.00006 0.00006 0.00012 1.91426 A5 1.85128 -0.00001 -0.00000 0.00003 0.00003 1.85131 A6 1.92600 -0.00001 0.00003 -0.00000 0.00002 1.92603 A7 1.93912 0.00000 0.00005 -0.00006 -0.00001 1.93911 A8 1.91298 0.00000 -0.00002 0.00005 0.00003 1.91300 A9 1.93009 -0.00000 -0.00003 0.00004 0.00001 1.93010 A10 1.89559 -0.00001 -0.00001 -0.00006 -0.00007 1.89552 A11 1.89530 0.00000 -0.00002 -0.00002 -0.00003 1.89527 A12 1.88972 0.00001 0.00003 0.00005 0.00008 1.88980 A13 1.93927 0.00000 0.00003 -0.00002 0.00001 1.93927 A14 1.93785 0.00000 -0.00005 0.00007 0.00002 1.93787 A15 1.91798 -0.00000 -0.00000 -0.00003 -0.00003 1.91796 A16 1.89370 -0.00000 0.00001 -0.00001 0.00000 1.89371 A17 1.88555 -0.00000 0.00002 -0.00002 -0.00001 1.88554 A18 1.88792 0.00000 -0.00000 0.00001 0.00000 1.88792 A19 1.93098 0.00002 -0.00003 0.00014 0.00012 1.93109 A20 1.91699 -0.00001 0.00003 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D119 -0.00020 0.00001 0.00004 0.00019 0.00023 0.00003 D120 2.22726 -0.00001 -0.00524 -0.00032 -0.00556 2.22170 D121 -1.01697 -0.00002 -0.00546 -0.00004 -0.00550 -1.02247 D122 -0.93352 -0.00002 -0.00509 -0.00037 -0.00547 -0.93898 D123 2.10544 -0.00002 -0.00531 -0.00010 -0.00541 2.10003 D124 3.06563 0.00000 -0.00031 0.00029 -0.00002 3.06561 D125 -0.07878 0.00000 0.00006 -0.00004 0.00002 -0.07876 D126 0.02431 0.00000 -0.00009 0.00003 -0.00006 0.02426 D127 -3.12010 0.00000 0.00029 -0.00030 -0.00002 -3.12012 D128 -3.04143 -0.00000 -0.00005 -0.00017 -0.00023 -3.04166 D129 0.08592 -0.00001 -0.00049 0.00002 -0.00047 0.08546 D130 -0.00344 -0.00001 -0.00025 0.00009 -0.00016 -0.00360 D131 3.12392 -0.00001 -0.00069 0.00029 -0.00040 3.12352 D132 -0.02575 0.00000 0.00039 -0.00016 0.00023 -0.02553 D133 3.12371 0.00000 0.00021 -0.00008 0.00013 3.12384 D134 3.11868 0.00000 0.00001 0.00017 0.00018 3.11886 D135 -0.01504 0.00000 -0.00017 0.00025 0.00008 -0.01496 D136 0.00618 -0.00000 -0.00036 0.00018 -0.00018 0.00600 D137 -3.13107 -0.00000 -0.00011 -0.00012 -0.00023 -3.13129 D138 3.13987 -0.00000 -0.00018 0.00010 -0.00008 3.13980 D139 0.00263 -0.00000 0.00007 -0.00020 -0.00013 0.00250 D140 0.01469 -0.00000 0.00002 -0.00006 -0.00004 0.01465 D141 -3.12787 -0.00000 0.00036 -0.00046 -0.00010 -3.12797 D142 -3.13125 -0.00000 -0.00023 0.00024 0.00001 -3.13124 D143 0.00938 -0.00000 0.00012 -0.00016 -0.00005 0.00933 D144 -0.01603 0.00001 0.00029 -0.00008 0.00021 -0.01582 D145 3.13974 0.00001 0.00072 -0.00028 0.00044 3.14018 D146 3.12653 0.00001 -0.00006 0.00032 0.00027 3.12679 D147 -0.00089 0.00001 0.00038 0.00012 0.00050 -0.00039 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.022482 0.001800 NO RMS Displacement 0.005440 0.001200 NO Predicted change in Energy=-6.130074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935140 -0.003330 2.058688 2 6 0 -3.521558 1.381366 1.747839 3 1 0 -3.935505 1.414847 0.741241 4 1 0 -4.317558 1.610528 2.459769 5 1 0 -2.752864 2.151968 1.833908 6 6 0 -2.342046 -0.005936 3.473471 7 1 0 -1.908412 -0.979189 3.716744 8 1 0 -1.564507 0.754965 3.574081 9 1 0 -3.123573 0.207656 4.203927 10 6 0 -4.018634 -1.088297 1.949608 11 1 0 -3.607629 -2.069401 2.198285 12 1 0 -4.829829 -0.873537 2.648890 13 1 0 -4.432532 -1.127402 0.942623 14 7 0 -1.808265 -0.304641 1.140014 15 6 0 -1.861747 -0.374914 -0.197911 16 6 0 -0.547255 -0.750868 -0.935558 17 6 0 -0.319480 -2.260897 -1.043564 18 6 0 -1.175297 -3.195420 -0.463657 19 6 0 -0.962260 -4.560967 -0.640323 20 6 0 0.110495 -5.011873 -1.400602 21 6 0 0.966525 -4.085548 -1.991401 22 6 0 0.748307 -2.724000 -1.818096 23 1 0 1.417488 -2.016682 -2.293667 24 1 0 1.801861 -4.422638 -2.593668 25 1 0 0.277635 -6.073761 -1.535366 26 1 0 -1.637257 -5.270711 -0.176928 27 1 0 -2.013869 -2.869257 0.137317 28 7 0 0.677164 -0.012290 -0.532607 29 6 0 1.082689 1.086042 -1.433128 30 6 0 0.079923 2.219901 -1.520106 31 6 0 -0.512990 2.542966 -2.740259 32 6 0 -1.396589 3.615436 -2.840336 33 6 0 -1.696548 4.376501 -1.715970 34 6 0 -1.108054 4.061662 -0.492385 35 6 0 -0.225687 2.992313 -0.396469 36 1 0 0.229154 2.758300 0.559433 37 1 0 -1.335076 4.653085 0.386649 38 1 0 -2.384021 5.210621 -1.790098 39 1 0 -1.849853 3.852652 -3.795456 40 1 0 -0.280389 1.955137 -3.621528 41 1 0 2.030969 1.475343 -1.074929 42 1 0 1.255815 0.676302 -2.430660 43 6 0 1.359319 -0.349931 0.594281 44 6 0 2.744279 0.186789 0.821971 45 6 0 3.018981 0.833794 2.028720 46 6 0 4.309557 1.263663 2.314362 47 6 0 5.341572 1.023656 1.410509 48 6 0 5.077058 0.358578 0.216742 49 6 0 3.781668 -0.050780 -0.082337 50 1 0 3.583617 -0.566673 -1.014018 51 1 0 5.878541 0.158302 -0.483841 52 1 0 6.349152 1.350340 1.637672 53 1 0 4.511138 1.779419 3.245365 54 1 0 2.219205 1.000791 2.739617 55 8 0 0.875611 -1.112884 1.440715 56 1 0 -0.748604 -0.401036 -1.947579 57 8 0 -2.872353 -0.187759 -0.877711 58 1 0 -0.923990 -0.595748 1.551799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558483 0.1450533 0.1099391 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8015009444 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.98D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000530 0.000334 0.002040 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47521200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3554 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 7.57D-13 for 3172 3137. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975539 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007249 0.000010401 -0.000016224 2 6 -0.000019855 0.000003070 0.000007076 3 1 0.000004351 0.000000460 0.000000914 4 1 0.000005315 -0.000002494 0.000002900 5 1 -0.000000103 0.000001748 -0.000003567 6 6 0.000011008 -0.000003553 0.000006018 7 1 0.000000501 -0.000000304 0.000002152 8 1 -0.000000703 0.000003202 -0.000002695 9 1 0.000000464 0.000000367 -0.000000791 10 6 0.000003256 -0.000005613 0.000010139 11 1 -0.000002189 0.000006623 0.000001116 12 1 -0.000005207 -0.000002001 0.000003697 13 1 -0.000005433 -0.000006897 0.000004890 14 7 -0.000003365 -0.000009948 0.000010631 15 6 0.000051902 0.000013767 -0.000008609 16 6 0.000004125 0.000038379 -0.000044404 17 6 0.000001305 -0.000004426 0.000048330 18 6 -0.000007881 0.000013082 0.000002434 19 6 0.000009956 -0.000012629 -0.000012396 20 6 -0.000007283 0.000028924 0.000001373 21 6 -0.000003177 -0.000007724 0.000030091 22 6 0.000003948 0.000000647 -0.000037557 23 1 0.000004348 0.000005088 -0.000011660 24 1 0.000001523 0.000007801 -0.000003824 25 1 0.000000311 -0.000001826 0.000002314 26 1 -0.000000689 0.000002648 0.000004216 27 1 0.000006211 -0.000000117 -0.000006208 28 7 -0.000065141 -0.000015213 0.000022820 29 6 0.000031274 -0.000016635 -0.000003817 30 6 -0.000004397 -0.000016268 0.000020392 31 6 -0.000000602 0.000007753 -0.000009243 32 6 -0.000007411 -0.000002809 0.000006809 33 6 0.000006078 -0.000008755 -0.000001307 34 6 -0.000002652 -0.000000828 -0.000006479 35 6 -0.000002748 0.000008715 0.000015395 36 1 0.000011838 -0.000001388 -0.000004428 37 1 0.000007595 -0.000002164 0.000004025 38 1 -0.000002397 0.000001402 -0.000003632 39 1 -0.000001621 -0.000003668 -0.000004418 40 1 -0.000000166 0.000005948 0.000007285 41 1 -0.000018392 -0.000003757 -0.000004725 42 1 -0.000003344 0.000014901 0.000003462 43 6 0.000016063 -0.000007224 0.000011291 44 6 0.000002123 -0.000030757 -0.000009924 45 6 0.000013702 -0.000005265 -0.000001056 46 6 0.000005400 0.000009827 0.000001521 47 6 0.000020567 -0.000009014 -0.000013111 48 6 -0.000032168 -0.000012453 0.000003148 49 6 0.000013471 0.000045005 -0.000003043 50 1 -0.000020443 -0.000016646 0.000011877 51 1 0.000005342 0.000003166 0.000000499 52 1 -0.000001132 0.000003266 -0.000000381 53 1 0.000000236 -0.000002635 -0.000004826 54 1 0.000000486 0.000003458 -0.000001113 55 8 0.000011038 0.000005707 -0.000010965 56 1 0.000004050 -0.000005280 -0.000011830 57 8 -0.000032064 -0.000017078 -0.000010274 58 1 -0.000014469 -0.000009988 0.000005692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065141 RMS 0.000013687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060452 RMS 0.000010863 Search for a local minimum. Step number 74 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 73 74 DE= -2.97D-06 DEPred=-6.13D-07 R= 4.84D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 8.4090D-02 5.6376D-02 Trust test= 4.84D+00 RLast= 1.88D-02 DXMaxT set to 5.64D-02 ITU= 1 -1 -1 0 1 -1 1 -1 1 0 1 1 1 -1 0 -1 -1 0 0 0 ITU= 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00081 0.00187 0.00302 0.00332 0.00337 Eigenvalues --- 0.00371 0.00402 0.00615 0.00939 0.01157 Eigenvalues --- 0.01542 0.01686 0.01764 0.01844 0.02060 Eigenvalues --- 0.02130 0.02213 0.02242 0.02274 0.02277 Eigenvalues --- 0.02282 0.02289 0.02295 0.02296 0.02299 Eigenvalues --- 0.02303 0.02305 0.02306 0.02309 0.02310 Eigenvalues --- 0.02312 0.02315 0.02324 0.02333 0.02350 Eigenvalues --- 0.02386 0.02407 0.02552 0.02592 0.03557 Eigenvalues --- 0.04385 0.04643 0.04780 0.05438 0.05493 Eigenvalues --- 0.05539 0.05545 0.05619 0.05681 0.05693 Eigenvalues --- 0.05748 0.06043 0.06497 0.06581 0.06668 Eigenvalues --- 0.06941 0.08591 0.10320 0.13008 0.14827 Eigenvalues --- 0.15281 0.15402 0.15643 0.15702 0.15845 Eigenvalues --- 0.15935 0.15963 0.15987 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16010 0.16016 0.16021 0.16025 0.16057 Eigenvalues --- 0.16069 0.16091 0.16152 0.16264 0.16364 Eigenvalues --- 0.16777 0.19052 0.21304 0.21774 0.21939 Eigenvalues --- 0.21977 0.22010 0.22049 0.22217 0.22501 Eigenvalues --- 0.22946 0.23192 0.23343 0.23675 0.24424 Eigenvalues --- 0.24555 0.25503 0.26118 0.27021 0.28771 Eigenvalues --- 0.28887 0.29414 0.29614 0.29897 0.31037 Eigenvalues --- 0.31539 0.31919 0.33008 0.34002 0.34364 Eigenvalues --- 0.34959 0.35017 0.35043 0.35061 0.35117 Eigenvalues --- 0.35149 0.35185 0.35217 0.35324 0.35524 Eigenvalues --- 0.35756 0.35934 0.35960 0.35965 0.35979 Eigenvalues --- 0.35983 0.36003 0.36006 0.36012 0.36015 Eigenvalues --- 0.36039 0.36097 0.36159 0.36330 0.36464 Eigenvalues --- 0.37574 0.39180 0.40636 0.42746 0.43141 Eigenvalues --- 0.43605 0.43678 0.43773 0.44130 0.44450 Eigenvalues --- 0.44934 0.46091 0.47202 0.47623 0.48157 Eigenvalues --- 0.48192 0.48320 0.48404 0.48480 0.48692 Eigenvalues --- 0.48944 0.49554 0.50825 0.59313 0.68410 Eigenvalues --- 0.77309 0.92988 0.94875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.14005871D-07. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.03533 -0.19986 0.18407 0.05219 0.66662 RFO-DIIS coefs: -0.00640 -0.18091 -0.04711 -0.51762 0.01369 Iteration 1 RMS(Cart)= 0.00128376 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90176 0.00000 0.00001 -0.00001 0.00000 2.90176 R2 2.89898 -0.00001 0.00000 -0.00003 -0.00003 2.89894 R3 2.90490 -0.00002 0.00001 -0.00004 -0.00003 2.90487 R4 2.80584 0.00001 0.00000 -0.00002 -0.00001 2.80583 R5 2.05773 0.00000 0.00000 0.00001 0.00001 2.05774 R6 2.06402 -0.00000 0.00000 -0.00001 -0.00000 2.06402 R7 2.06329 -0.00000 0.00000 -0.00001 -0.00001 2.06328 R8 2.06529 -0.00000 0.00000 -0.00001 -0.00000 2.06529 R9 2.06462 -0.00000 0.00000 -0.00001 -0.00001 2.06461 R10 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R11 2.06433 0.00000 -0.00000 -0.00000 -0.00000 2.06433 R12 2.06418 0.00000 0.00000 -0.00001 -0.00001 2.06417 R13 2.05873 -0.00000 -0.00000 -0.00002 -0.00002 2.05870 R14 2.53381 0.00001 -0.00001 0.00001 0.00000 2.53382 R15 1.92368 0.00001 0.00000 0.00002 0.00002 1.92370 R16 2.93568 -0.00002 0.00003 -0.00007 -0.00003 2.93565 R17 2.32865 -0.00004 0.00002 -0.00003 -0.00001 2.32863 R18 2.89303 -0.00002 -0.00001 -0.00005 -0.00005 2.89298 R19 2.80741 0.00005 0.00002 0.00009 0.00010 2.80752 R20 2.05894 -0.00000 0.00001 -0.00001 0.00000 2.05895 R21 2.63347 0.00002 -0.00002 0.00005 0.00003 2.63350 R22 2.64192 0.00001 0.00002 -0.00002 -0.00000 2.64192 R23 2.63297 -0.00000 0.00001 -0.00000 0.00000 2.63298 R24 2.04471 -0.00001 0.00001 -0.00001 -0.00001 2.04471 R25 2.62675 -0.00002 -0.00000 -0.00004 -0.00004 2.62671 R26 2.04762 -0.00000 0.00000 -0.00001 -0.00000 2.04762 R27 2.63202 0.00001 0.00000 0.00001 0.00001 2.63203 R28 2.04728 -0.00000 0.00000 -0.00001 -0.00001 2.04728 R29 2.62629 -0.00002 0.00000 -0.00004 -0.00004 2.62625 R30 2.04767 -0.00000 0.00000 -0.00001 -0.00001 2.04766 R31 2.04778 -0.00001 -0.00001 -0.00003 -0.00004 2.04774 R32 2.79125 0.00002 -0.00004 0.00005 0.00001 2.79126 R33 2.56976 -0.00003 0.00002 -0.00007 -0.00005 2.56971 R34 2.86513 0.00002 -0.00003 0.00007 0.00004 2.86516 R35 2.05198 0.00001 -0.00001 0.00004 0.00003 2.05201 R36 2.06398 -0.00001 -0.00001 -0.00002 -0.00003 2.06396 R37 2.63526 -0.00000 -0.00000 -0.00000 -0.00000 2.63526 R38 2.64060 0.00000 -0.00003 0.00003 -0.00001 2.64059 R39 2.63273 -0.00001 -0.00002 -0.00000 -0.00002 2.63271 R40 2.04953 -0.00001 0.00000 -0.00001 -0.00001 2.04952 R41 2.62760 -0.00001 0.00000 -0.00000 -0.00000 2.62760 R42 2.04752 -0.00000 0.00000 -0.00001 -0.00001 2.04751 R43 2.63385 -0.00001 -0.00002 0.00000 -0.00002 2.63383 R44 2.04743 -0.00000 0.00000 -0.00001 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1.92579 0.00000 -0.00001 -0.00002 -0.00003 1.92575 A4 1.91426 0.00000 0.00001 -0.00001 -0.00000 1.91425 A5 1.85131 -0.00000 -0.00002 0.00002 0.00000 1.85131 A6 1.92603 0.00000 0.00001 0.00003 0.00004 1.92607 A7 1.93911 -0.00000 0.00001 -0.00006 -0.00004 1.93906 A8 1.91300 0.00001 -0.00001 0.00005 0.00004 1.91305 A9 1.93010 -0.00000 0.00001 -0.00000 0.00000 1.93010 A10 1.89552 -0.00000 -0.00000 -0.00002 -0.00002 1.89549 A11 1.89527 0.00000 0.00001 -0.00001 -0.00000 1.89526 A12 1.88980 0.00000 -0.00002 0.00004 0.00003 1.88983 A13 1.93927 -0.00000 -0.00001 -0.00002 -0.00003 1.93925 A14 1.93787 0.00000 0.00000 0.00003 0.00003 1.93790 A15 1.91796 -0.00000 0.00001 -0.00000 0.00000 1.91796 A16 1.89371 -0.00000 -0.00000 -0.00001 -0.00001 1.89370 A17 1.88554 0.00000 -0.00000 -0.00000 -0.00001 1.88554 A18 1.88792 -0.00000 0.00000 0.00000 0.00001 1.88793 A19 1.93109 0.00001 -0.00000 0.00004 0.00003 1.93113 A20 1.91691 -0.00001 -0.00001 -0.00003 -0.00004 1.91687 A21 1.93768 -0.00001 -0.00001 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0.00008 -0.00012 2.22158 D121 -1.02247 0.00000 -0.00014 0.00001 -0.00013 -1.02260 D122 -0.93898 0.00001 -0.00012 0.00018 0.00006 -0.93892 D123 2.10003 0.00001 -0.00006 0.00011 0.00006 2.10009 D124 3.06561 0.00000 0.00009 -0.00013 -0.00004 3.06557 D125 -0.07876 0.00000 -0.00002 0.00003 0.00001 -0.07875 D126 0.02426 -0.00000 0.00002 -0.00007 -0.00005 0.02421 D127 -3.12012 -0.00000 -0.00009 0.00009 0.00000 -3.12011 D128 -3.04166 0.00000 -0.00004 0.00009 0.00005 -3.04161 D129 0.08546 0.00001 -0.00002 0.00007 0.00005 0.08550 D130 -0.00360 0.00000 0.00002 0.00002 0.00003 -0.00357 D131 3.12352 0.00000 0.00004 -0.00001 0.00003 3.12355 D132 -0.02553 0.00000 -0.00005 0.00008 0.00004 -0.02549 D133 3.12384 0.00000 -0.00006 0.00013 0.00007 3.12391 D134 3.11886 -0.00000 0.00006 -0.00008 -0.00002 3.11884 D135 -0.01496 0.00000 0.00006 -0.00004 0.00002 -0.01494 D136 0.00600 0.00000 0.00004 -0.00004 -0.00000 0.00600 D137 -3.13129 -0.00000 0.00003 -0.00004 -0.00001 -3.13130 D138 3.13980 -0.00000 0.00004 -0.00008 -0.00004 3.13976 D139 0.00250 -0.00000 0.00003 -0.00008 -0.00005 0.00245 D140 0.01465 -0.00000 -0.00000 -0.00001 -0.00001 0.01464 D141 -3.12797 -0.00000 -0.00000 -0.00005 -0.00005 -3.12802 D142 -3.13124 -0.00000 0.00001 -0.00002 -0.00001 -3.13124 D143 0.00933 -0.00000 0.00001 -0.00005 -0.00004 0.00928 D144 -0.01582 0.00000 -0.00003 0.00003 -0.00000 -0.01582 D145 3.14018 -0.00000 -0.00005 0.00005 -0.00000 3.14018 D146 3.12679 0.00000 -0.00002 0.00006 0.00004 3.12683 D147 -0.00039 -0.00000 -0.00004 0.00008 0.00004 -0.00035 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007027 0.001800 NO RMS Displacement 0.001284 0.001200 NO Predicted change in Energy=-8.074801D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934292 0.002071 2.059582 2 6 0 -3.517354 1.388459 1.749961 3 1 0 -3.931384 1.423733 0.743452 4 1 0 -4.312687 1.619030 2.462178 5 1 0 -2.746747 2.157091 1.836487 6 6 0 -2.340911 -0.003143 3.474219 7 1 0 -1.909562 -0.977642 3.716555 8 1 0 -1.561525 0.755795 3.575330 9 1 0 -3.121771 0.211682 4.205026 10 6 0 -4.020490 -1.080103 1.949873 11 1 0 -3.611968 -2.062398 2.197937 12 1 0 -4.831094 -0.863712 2.649332 13 1 0 -4.434497 -1.117529 0.942882 14 7 0 -1.808358 -0.301237 1.140421 15 6 0 -1.862415 -0.370663 -0.197526 16 6 0 -0.549028 -0.749505 -0.935626 17 6 0 -0.324885 -2.260030 -1.043913 18 6 0 -1.184126 -3.192508 -0.465745 19 6 0 -0.974597 -4.558552 -0.642786 20 6 0 0.098009 -5.012031 -1.401704 21 6 0 0.957443 -4.087760 -1.990789 22 6 0 0.742743 -2.725723 -1.817106 23 1 0 1.414560 -2.020036 -2.291335 24 1 0 1.792713 -4.426863 -2.592008 25 1 0 0.262441 -6.074301 -1.536770 26 1 0 -1.652258 -5.266644 -0.180759 27 1 0 -2.022769 -2.864377 0.134052 28 7 0 0.677133 -0.013640 -0.532804 29 6 0 1.084897 1.083931 -1.433250 30 6 0 0.084614 2.220017 -1.520100 31 6 0 -0.507341 2.544642 -2.740303 32 6 0 -1.388352 3.619227 -2.840386 33 6 0 -1.686775 4.380788 -1.715950 34 6 0 -1.099345 4.064315 -0.492287 35 6 0 -0.219487 2.992897 -0.396382 36 1 0 0.234570 2.757575 0.559565 37 1 0 -1.325228 4.656089 0.386801 38 1 0 -2.372322 5.216491 -1.790060 39 1 0 -1.840874 3.857648 -3.795555 40 1 0 -0.276008 1.956390 -3.621617 41 1 0 2.034089 1.471088 -1.075094 42 1 0 1.256912 0.673915 -2.430843 43 6 0 1.358861 -0.353105 0.593764 44 6 0 2.744881 0.180860 0.821556 45 6 0 3.020695 0.826799 2.028619 46 6 0 4.312033 1.254108 2.314599 47 6 0 5.343686 1.012610 1.410728 48 6 0 5.078028 0.348616 0.216637 49 6 0 3.781894 -0.058195 -0.082766 50 1 0 3.583115 -0.573249 -1.014743 51 1 0 5.879169 0.147208 -0.484009 52 1 0 6.351847 1.337307 1.638151 53 1 0 4.514500 1.769001 3.245885 54 1 0 2.221160 0.994927 2.739523 55 8 0 0.873782 -1.115417 1.439996 56 1 0 -0.749797 -0.399060 -1.947551 57 8 0 -2.872753 -0.180677 -0.876926 58 1 0 -0.924564 -0.594420 1.551799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558278 0.1450508 0.1099393 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.7750746896 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.98D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000101 -0.000052 0.001101 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. Inv3: Mode=1 IEnd= 47640675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2560 1142. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-13 for 3194 3140. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975670 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002156 0.000004930 -0.000004215 2 6 -0.000008182 0.000004024 0.000005664 3 1 0.000001613 -0.000000495 0.000003122 4 1 0.000002170 -0.000001950 0.000002819 5 1 -0.000001923 -0.000000219 -0.000001467 6 6 0.000004790 -0.000000533 0.000001317 7 1 -0.000001096 0.000000234 0.000001242 8 1 -0.000000893 0.000001218 0.000000123 9 1 -0.000000723 0.000000129 0.000000993 10 6 0.000000087 -0.000005096 0.000006983 11 1 -0.000002178 0.000002941 -0.000000095 12 1 -0.000002824 0.000000218 0.000002528 13 1 0.000000532 -0.000001361 0.000005018 14 7 -0.000003528 -0.000007944 0.000006560 15 6 0.000028847 0.000006308 -0.000003964 16 6 -0.000001219 0.000016412 -0.000017930 17 6 -0.000003068 -0.000002069 0.000023842 18 6 -0.000003841 0.000010294 0.000004000 19 6 0.000005398 -0.000003985 -0.000005117 20 6 -0.000002910 0.000014625 -0.000001749 21 6 -0.000002105 -0.000003508 0.000012749 22 6 0.000002359 0.000003343 -0.000018049 23 1 0.000001759 -0.000003944 -0.000005898 24 1 0.000001102 0.000004307 -0.000002979 25 1 0.000000632 -0.000000390 0.000000550 26 1 -0.000001280 0.000003092 0.000002569 27 1 0.000002080 0.000000198 -0.000005082 28 7 -0.000026619 0.000001676 0.000007669 29 6 0.000027984 -0.000006454 -0.000003927 30 6 -0.000010087 -0.000014053 0.000010313 31 6 -0.000003531 0.000000619 -0.000006561 32 6 -0.000003697 0.000005968 0.000005348 33 6 0.000010649 -0.000003973 -0.000000797 34 6 -0.000007157 -0.000002365 -0.000008161 35 6 -0.000002348 0.000006208 0.000012138 36 1 0.000004063 -0.000002070 -0.000000504 37 1 0.000004042 -0.000000990 0.000002511 38 1 -0.000001994 -0.000001488 -0.000000205 39 1 0.000000260 -0.000003758 -0.000002569 40 1 0.000000836 0.000002029 0.000004645 41 1 -0.000005408 0.000001514 -0.000000362 42 1 -0.000000009 0.000002489 -0.000000089 43 6 0.000007295 -0.000006292 0.000011625 44 6 0.000001584 -0.000016394 -0.000008240 45 6 0.000005892 -0.000001100 -0.000000102 46 6 0.000001203 0.000005993 0.000001951 47 6 0.000010925 -0.000006446 -0.000008730 48 6 -0.000016726 -0.000008529 0.000001615 49 6 0.000008088 0.000024600 -0.000005285 50 1 -0.000010907 -0.000003292 0.000008481 51 1 0.000003804 0.000001595 -0.000000972 52 1 -0.000001318 0.000001088 -0.000001106 53 1 -0.000000133 -0.000002062 -0.000002250 54 1 -0.000000446 0.000000944 -0.000000652 55 8 0.000007060 0.000002771 -0.000014118 56 1 0.000003876 -0.000004113 -0.000006060 57 8 -0.000020491 -0.000014690 -0.000010820 58 1 -0.000004446 -0.000000206 0.000001679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028847 RMS 0.000007438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029855 RMS 0.000005965 Search for a local minimum. Step number 75 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 73 74 75 DE= -1.30D-06 DEPred=-8.07D-08 R= 1.61D+01 TightC=F SS= 1.41D+00 RLast= 5.00D-03 DXNew= 9.4813D-02 1.4993D-02 Trust test= 1.61D+01 RLast= 5.00D-03 DXMaxT set to 5.64D-02 ITU= 1 1 -1 -1 0 1 -1 1 -1 1 0 1 1 1 -1 0 -1 -1 0 0 ITU= 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00056 0.00188 0.00300 0.00321 0.00342 Eigenvalues --- 0.00365 0.00401 0.00739 0.00934 0.01146 Eigenvalues --- 0.01420 0.01691 0.01747 0.01843 0.02095 Eigenvalues --- 0.02142 0.02211 0.02240 0.02268 0.02278 Eigenvalues --- 0.02285 0.02290 0.02295 0.02295 0.02298 Eigenvalues --- 0.02303 0.02305 0.02306 0.02308 0.02309 Eigenvalues --- 0.02313 0.02318 0.02329 0.02330 0.02376 Eigenvalues --- 0.02389 0.02414 0.02479 0.02571 0.03593 Eigenvalues --- 0.04297 0.04631 0.04768 0.05469 0.05495 Eigenvalues --- 0.05539 0.05557 0.05620 0.05676 0.05683 Eigenvalues --- 0.05699 0.06160 0.06450 0.06581 0.06683 Eigenvalues --- 0.06861 0.08431 0.10328 0.13163 0.14463 Eigenvalues --- 0.15315 0.15401 0.15655 0.15768 0.15847 Eigenvalues --- 0.15941 0.15949 0.15971 0.15994 0.15995 Eigenvalues --- 0.15998 0.15999 0.16001 0.16003 0.16005 Eigenvalues --- 0.16008 0.16015 0.16023 0.16027 0.16042 Eigenvalues --- 0.16077 0.16092 0.16164 0.16217 0.16370 Eigenvalues --- 0.16763 0.18965 0.21306 0.21678 0.21927 Eigenvalues --- 0.21993 0.22014 0.22042 0.22177 0.22404 Eigenvalues --- 0.22924 0.23141 0.23265 0.23619 0.24368 Eigenvalues --- 0.24650 0.25523 0.26267 0.27039 0.28711 Eigenvalues --- 0.28886 0.29453 0.29601 0.29920 0.31068 Eigenvalues --- 0.31710 0.32019 0.32969 0.34020 0.34365 Eigenvalues --- 0.34933 0.35042 0.35059 0.35067 0.35133 Eigenvalues --- 0.35146 0.35185 0.35217 0.35323 0.35523 Eigenvalues --- 0.35845 0.35921 0.35961 0.35964 0.35979 Eigenvalues --- 0.35981 0.35999 0.36005 0.36012 0.36012 Eigenvalues --- 0.36033 0.36090 0.36124 0.36355 0.36628 Eigenvalues --- 0.37569 0.39470 0.40231 0.41882 0.42904 Eigenvalues --- 0.43617 0.43730 0.43779 0.43946 0.44214 Eigenvalues --- 0.44910 0.45339 0.47080 0.47573 0.48129 Eigenvalues --- 0.48179 0.48300 0.48384 0.48490 0.48510 Eigenvalues --- 0.48776 0.49781 0.50831 0.59245 0.68106 Eigenvalues --- 0.77801 0.92773 0.95085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.22766901D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.50576 -0.38568 -0.36326 0.15731 0.02502 RFO-DIIS coefs: -0.06710 0.03718 0.09076 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00196354 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000232 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 2.90176 0.00000 0.00001 0.00002 0.00003 2.90179 R2 2.89894 -0.00000 -0.00003 0.00001 -0.00002 2.89892 R3 2.90487 -0.00001 -0.00003 -0.00000 -0.00004 2.90484 R4 2.80583 0.00001 0.00003 -0.00000 0.00003 2.80586 R5 2.05774 0.00000 0.00001 0.00001 0.00002 2.05776 R6 2.06402 -0.00000 -0.00000 -0.00000 -0.00001 2.06401 R7 2.06328 -0.00000 -0.00001 0.00001 -0.00001 2.06327 R8 2.06529 0.00000 -0.00000 0.00000 -0.00000 2.06529 R9 2.06461 -0.00000 -0.00001 0.00000 -0.00000 2.06461 R10 2.06142 0.00000 -0.00000 0.00000 0.00000 2.06143 R11 2.06433 0.00000 0.00000 0.00000 0.00001 2.06433 R12 2.06417 0.00000 -0.00000 0.00000 -0.00000 2.06417 R13 2.05870 0.00000 -0.00001 -0.00000 -0.00001 2.05869 R14 2.53382 0.00001 0.00001 0.00002 0.00003 2.53385 R15 1.92370 0.00000 0.00002 -0.00002 -0.00001 1.92369 R16 2.93565 -0.00001 -0.00003 -0.00001 -0.00005 2.93561 R17 2.32863 -0.00003 -0.00002 -0.00002 -0.00004 2.32859 R18 2.89298 -0.00001 -0.00005 -0.00001 -0.00006 2.89292 R19 2.80752 0.00001 0.00010 -0.00009 0.00001 2.80753 R20 2.05895 0.00000 0.00002 -0.00000 0.00002 2.05896 R21 2.63350 0.00001 0.00003 0.00001 0.00004 2.63354 R22 2.64192 0.00001 -0.00000 0.00001 0.00000 2.64192 R23 2.63298 0.00000 0.00000 0.00000 0.00001 2.63299 R24 2.04471 -0.00000 -0.00001 0.00001 -0.00000 2.04470 R25 2.62671 -0.00001 -0.00004 0.00001 -0.00003 2.62668 R26 2.04762 -0.00000 -0.00000 0.00000 -0.00000 2.04762 R27 2.63203 0.00000 0.00001 0.00001 0.00002 2.63205 R28 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 R29 2.62625 -0.00001 -0.00004 0.00001 -0.00003 2.62621 R30 2.04766 -0.00000 -0.00001 0.00000 -0.00000 2.04766 R31 2.04774 0.00000 -0.00002 0.00001 -0.00001 2.04772 R32 2.79126 0.00002 -0.00001 0.00005 0.00005 2.79131 R33 2.56971 -0.00001 -0.00005 0.00002 -0.00003 2.56968 R34 2.86516 0.00001 0.00007 -0.00000 0.00007 2.86523 R35 2.05201 0.00000 0.00002 -0.00001 0.00001 2.05202 R36 2.06396 -0.00000 -0.00005 0.00001 -0.00003 2.06392 R37 2.63526 -0.00000 0.00003 -0.00002 0.00000 2.63526 R38 2.64059 0.00001 -0.00004 0.00004 0.00001 2.64060 R39 2.63271 0.00000 -0.00004 0.00003 -0.00001 2.63271 R40 2.04952 -0.00000 -0.00001 0.00000 -0.00001 2.04951 R41 2.62760 -0.00001 0.00000 -0.00002 -0.00002 2.62758 R42 2.04751 -0.00000 -0.00001 0.00000 -0.00000 2.04751 R43 2.63383 0.00000 -0.00003 0.00002 -0.00001 2.63383 R44 2.04742 -0.00000 -0.00000 0.00000 -0.00000 2.04742 R45 2.62617 -0.00000 0.00002 -0.00002 -0.00000 2.62616 R46 2.04755 -0.00000 -0.00001 0.00000 -0.00001 2.04755 R47 2.04874 -0.00000 -0.00000 -0.00001 -0.00001 2.04873 R48 2.83966 0.00000 -0.00001 0.00001 0.00000 2.83967 R49 2.33939 0.00001 0.00003 -0.00001 0.00002 2.33941 R50 2.63907 -0.00000 0.00000 0.00001 0.00001 2.63908 R51 2.63909 -0.00001 -0.00005 -0.00000 -0.00005 2.63903 R52 2.62660 -0.00000 -0.00001 -0.00001 -0.00002 2.62659 R53 2.04659 0.00000 0.00001 -0.00001 0.00000 2.04659 R54 2.63182 0.00000 0.00001 0.00001 0.00001 2.63184 R55 2.04702 -0.00000 -0.00000 -0.00000 -0.00000 2.04702 R56 2.63026 -0.00001 -0.00003 -0.00001 -0.00004 2.63022 R57 2.04714 -0.00000 -0.00000 0.00000 -0.00000 2.04714 R58 2.62876 0.00001 0.00003 0.00001 0.00004 2.62880 R59 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R60 2.04700 -0.00001 -0.00003 -0.00001 -0.00004 2.04696 A1 1.91334 -0.00000 0.00001 0.00000 0.00001 1.91334 A2 1.93148 -0.00000 -0.00003 0.00003 -0.00000 1.93148 A3 1.92575 0.00000 0.00001 -0.00005 -0.00004 1.92572 A4 1.91425 0.00000 0.00000 -0.00003 -0.00002 1.91423 A5 1.85131 0.00000 -0.00000 0.00002 0.00002 1.85133 A6 1.92607 -0.00000 0.00002 0.00002 0.00004 1.92610 A7 1.93906 0.00000 -0.00003 0.00001 -0.00002 1.93904 A8 1.91305 0.00000 0.00004 0.00002 0.00005 1.91310 A9 1.93010 -0.00000 0.00001 -0.00004 -0.00002 1.93008 A10 1.89549 -0.00000 -0.00003 0.00001 -0.00002 1.89547 A11 1.89526 0.00000 -0.00000 -0.00000 -0.00000 1.89526 A12 1.88983 0.00000 0.00001 -0.00000 0.00001 1.88984 A13 1.93925 0.00000 -0.00003 0.00002 -0.00001 1.93924 A14 1.93790 0.00000 0.00005 -0.00002 0.00003 1.93793 A15 1.91796 -0.00000 -0.00000 0.00000 -0.00000 1.91796 A16 1.89370 -0.00000 -0.00001 0.00000 -0.00001 1.89369 A17 1.88554 -0.00000 -0.00001 0.00001 -0.00001 1.88553 A18 1.88793 -0.00000 0.00001 -0.00002 -0.00001 1.88792 A19 1.93113 0.00000 0.00005 -0.00003 0.00002 1.93114 A20 1.91687 -0.00000 -0.00005 0.00001 -0.00005 1.91683 A21 1.93766 -0.00000 -0.00003 0.00005 0.00001 1.93767 A22 1.88625 -0.00000 -0.00001 -0.00001 -0.00002 1.88623 A23 1.89772 0.00000 0.00002 -0.00000 0.00002 1.89774 A24 1.89303 0.00000 0.00002 -0.00001 0.00002 1.89305 A25 2.21146 -0.00000 -0.00006 0.00003 -0.00003 2.21143 A26 2.05672 0.00000 0.00002 -0.00003 -0.00001 2.05671 A27 2.00791 0.00000 0.00001 0.00003 0.00004 2.00796 A28 2.04053 0.00001 -0.00006 -0.00005 -0.00011 2.04042 A29 2.18368 -0.00000 -0.00001 0.00002 0.00001 2.18369 A30 2.05876 -0.00001 0.00007 0.00002 0.00010 2.05886 A31 1.98015 -0.00001 -0.00011 0.00003 -0.00007 1.98008 A32 2.03550 -0.00002 -0.00009 -0.00016 -0.00026 2.03524 A33 1.77935 0.00000 0.00012 0.00002 0.00014 1.77949 A34 1.96823 0.00003 0.00007 0.00017 0.00024 1.96847 A35 1.85318 -0.00000 0.00004 -0.00008 -0.00004 1.85314 A36 1.81789 -0.00000 0.00001 0.00000 0.00001 1.81790 A37 2.14194 -0.00002 -0.00013 -0.00009 -0.00021 2.14173 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0.00273 3.01974 D46 2.30298 -0.00000 0.00309 -0.00010 0.00299 2.30597 D47 -0.90313 -0.00001 0.00265 -0.00013 0.00252 -0.90061 D48 -2.00008 0.00001 0.00315 -0.00005 0.00310 -1.99698 D49 1.07700 0.00000 0.00272 -0.00009 0.00262 1.07962 D50 -1.75635 0.00001 0.00058 0.00019 0.00078 -1.75557 D51 1.38766 0.00001 0.00034 0.00005 0.00040 1.38806 D52 2.18997 0.00002 0.00077 0.00013 0.00090 2.19087 D53 -0.94920 0.00002 0.00053 -0.00001 0.00052 -0.94868 D54 0.18842 0.00001 0.00069 0.00014 0.00083 0.18925 D55 -2.95075 0.00001 0.00045 0.00000 0.00045 -2.95030 D56 3.08922 -0.00000 -0.00038 -0.00007 -0.00045 3.08877 D57 -0.05893 0.00000 -0.00019 -0.00013 -0.00032 -0.05926 D58 0.01205 -0.00000 0.00005 -0.00003 0.00002 0.01207 D59 -3.13610 0.00000 0.00023 -0.00009 0.00014 -3.13596 D60 -3.09665 0.00000 0.00038 0.00008 0.00046 -3.09619 D61 0.04320 0.00000 0.00049 0.00000 0.00049 0.04369 D62 -0.01682 0.00000 -0.00004 0.00004 0.00000 -0.01682 D63 3.12303 -0.00000 0.00007 -0.00004 0.00003 3.12306 D64 -0.00040 0.00000 -0.00003 0.00000 -0.00002 -0.00042 D65 3.13688 0.00000 -0.00001 0.00001 0.00000 3.13688 D66 -3.13552 -0.00000 -0.00021 0.00006 -0.00015 -3.13566 D67 0.00176 -0.00000 -0.00019 0.00007 -0.00012 0.00163 D68 -0.00677 -0.00000 -0.00001 0.00002 0.00001 -0.00675 D69 3.13839 -0.00000 0.00000 0.00001 0.00001 3.13840 D70 3.13917 0.00000 -0.00003 0.00002 -0.00001 3.13916 D71 0.00114 0.00000 -0.00002 -0.00000 -0.00002 0.00113 D72 0.00205 -0.00000 0.00002 -0.00002 0.00001 0.00206 D73 -3.13247 0.00000 -0.00000 -0.00001 -0.00001 -3.13249 D74 3.14008 -0.00000 0.00001 -0.00000 0.00001 3.14009 D75 0.00556 0.00000 -0.00002 0.00001 -0.00001 0.00555 D76 0.00991 0.00000 0.00000 -0.00001 -0.00001 0.00990 D77 -3.12995 0.00000 -0.00010 0.00006 -0.00004 -3.12999 D78 -3.13872 -0.00000 0.00003 -0.00002 0.00001 -3.13871 D79 0.00461 -0.00000 -0.00008 0.00005 -0.00002 0.00459 D80 1.11117 0.00000 0.00048 -0.00019 0.00029 1.11146 D81 -3.05211 -0.00000 0.00038 -0.00016 0.00022 -3.05189 D82 -1.02731 0.00000 0.00038 -0.00014 0.00024 -1.02707 D83 -2.03291 0.00001 0.00073 -0.00004 0.00068 -2.03223 D84 0.08699 0.00000 0.00063 -0.00002 0.00061 0.08760 D85 2.11180 0.00000 0.00063 0.00000 0.00063 2.11243 D86 2.90048 0.00001 0.00015 0.00031 0.00046 2.90093 D87 -0.22161 0.00001 0.00005 0.00044 0.00049 -0.22112 D88 -0.23850 0.00001 -0.00011 0.00016 0.00004 -0.23845 D89 2.92260 0.00001 -0.00020 0.00028 0.00008 2.92268 D90 -2.07794 0.00000 -0.00003 0.00037 0.00034 -2.07760 D91 1.10921 -0.00000 -0.00000 0.00023 0.00022 1.10944 D92 2.09893 0.00000 0.00009 0.00032 0.00041 2.09934 D93 -0.99710 0.00000 0.00011 0.00018 0.00029 -0.99681 D94 0.05386 0.00000 0.00006 0.00030 0.00036 0.05421 D95 -3.04218 -0.00000 0.00009 0.00015 0.00024 -3.04194 D96 -3.09827 -0.00000 0.00012 -0.00019 -0.00006 -3.09834 D97 0.03898 -0.00000 0.00009 -0.00014 -0.00004 0.03893 D98 -0.00136 -0.00000 0.00010 -0.00004 0.00006 -0.00130 D99 3.13589 0.00000 0.00007 0.00001 0.00008 3.13597 D100 3.09965 0.00000 -0.00003 0.00012 0.00009 3.09974 D101 -0.04054 0.00000 -0.00014 0.00021 0.00006 -0.04048 D102 0.00297 0.00000 -0.00001 -0.00003 -0.00003 0.00293 D103 -3.13723 -0.00000 -0.00012 0.00006 -0.00005 -3.13728 D104 -0.00085 -0.00000 -0.00011 0.00009 -0.00002 -0.00087 D105 -3.14028 -0.00000 -0.00008 0.00003 -0.00004 -3.14033 D106 -3.13810 -0.00000 -0.00008 0.00004 -0.00004 -3.13814 D107 0.00565 -0.00000 -0.00004 -0.00002 -0.00006 0.00559 D108 0.00148 0.00000 0.00003 -0.00006 -0.00004 0.00144 D109 -3.14045 0.00000 0.00005 -0.00003 0.00002 -3.14043 D110 3.14090 0.00000 -0.00001 -0.00001 -0.00002 3.14089 D111 -0.00102 0.00000 0.00001 0.00003 0.00004 -0.00098 D112 0.00012 0.00000 0.00007 -0.00001 0.00006 0.00018 D113 3.13789 0.00000 0.00000 0.00003 0.00003 3.13792 D114 -3.14114 0.00000 0.00005 -0.00004 0.00001 -3.14114 D115 -0.00337 0.00000 -0.00002 0.00000 -0.00002 -0.00339 D116 -0.00237 -0.00000 -0.00008 0.00005 -0.00003 -0.00239 D117 3.13783 0.00000 0.00003 -0.00004 -0.00000 3.13783 D118 -3.14015 -0.00000 -0.00001 0.00001 0.00000 -3.14014 D119 0.00005 0.00000 0.00010 -0.00008 0.00002 0.00008 D120 2.22158 0.00000 0.00015 0.00016 0.00031 2.22189 D121 -1.02260 0.00000 0.00018 0.00012 0.00030 -1.02230 D122 -0.93892 0.00000 0.00024 0.00004 0.00028 -0.93864 D123 2.10009 0.00000 0.00027 -0.00000 0.00027 2.10036 D124 3.06557 0.00000 0.00002 -0.00007 -0.00005 3.06552 D125 -0.07875 0.00000 -0.00006 0.00005 -0.00001 -0.07875 D126 0.02421 -0.00000 -0.00001 -0.00004 -0.00005 0.02416 D127 -3.12011 -0.00000 -0.00010 0.00009 -0.00000 -3.12011 D128 -3.04161 0.00000 0.00005 0.00002 0.00007 -3.04154 D129 0.08550 0.00000 0.00010 0.00001 0.00011 0.08561 D130 -0.00357 0.00000 0.00007 -0.00002 0.00005 -0.00352 D131 3.12355 0.00000 0.00012 -0.00002 0.00009 3.12364 D132 -0.02549 0.00000 -0.00006 0.00006 0.00000 -0.02549 D133 3.12391 0.00000 0.00000 0.00005 0.00006 3.12396 D134 3.11884 -0.00000 0.00002 -0.00006 -0.00004 3.11880 D135 -0.01494 0.00000 0.00009 -0.00007 0.00001 -0.01493 D136 0.00600 0.00000 0.00008 -0.00004 0.00004 0.00604 D137 -3.13130 -0.00000 -0.00001 0.00003 0.00002 -3.13129 D138 3.13976 0.00000 0.00002 -0.00003 -0.00001 3.13974 D139 0.00245 -0.00000 -0.00007 0.00003 -0.00004 0.00242 D140 0.01464 -0.00000 -0.00002 -0.00002 -0.00004 0.01460 D141 -3.12802 -0.00000 -0.00016 0.00008 -0.00008 -3.12810 D142 -3.13124 -0.00000 0.00006 -0.00008 -0.00001 -3.13126 D143 0.00928 -0.00000 -0.00007 0.00002 -0.00006 0.00923 D144 -0.01582 0.00000 -0.00005 0.00004 -0.00001 -0.01583 D145 3.14018 -0.00000 -0.00010 0.00005 -0.00005 3.14013 D146 3.12683 0.00000 0.00009 -0.00005 0.00004 3.12687 D147 -0.00035 -0.00000 0.00004 -0.00005 -0.00001 -0.00036 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.011273 0.001800 NO RMS Displacement 0.001963 0.001200 NO Predicted change in Energy=-9.513376D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933049 0.006262 2.059881 2 6 0 -3.513264 1.394026 1.751009 3 1 0 -3.927050 1.430729 0.744442 4 1 0 -4.308258 1.625817 2.463202 5 1 0 -2.741100 2.161024 1.838106 6 6 0 -2.339519 -0.000895 3.474436 7 1 0 -1.910133 -0.976401 3.716211 8 1 0 -1.558578 0.756394 3.575884 9 1 0 -3.119858 0.215129 4.205448 10 6 0 -4.021508 -1.073573 1.949803 11 1 0 -3.615029 -2.056847 2.197354 12 1 0 -4.831522 -0.855797 2.649516 13 1 0 -4.435761 -1.109638 0.942870 14 7 0 -1.807856 -0.298895 1.140401 15 6 0 -1.862443 -0.368250 -0.197544 16 6 0 -0.549903 -0.749469 -0.935876 17 6 0 -0.328095 -2.260375 -1.043224 18 6 0 -1.190747 -3.191027 -0.467150 19 6 0 -0.983678 -4.557527 -0.643590 20 6 0 0.089821 -5.013335 -1.399817 21 6 0 0.952664 -4.090902 -1.986814 22 6 0 0.740446 -2.728417 -1.813735 23 1 0 1.414965 -2.024213 -2.286312 24 1 0 1.788698 -4.431830 -2.585934 25 1 0 0.252364 -6.075950 -1.534441 26 1 0 -1.664015 -5.264116 -0.183197 27 1 0 -2.030277 -2.861170 0.130454 28 7 0 0.677275 -0.014911 -0.533740 29 6 0 1.085734 1.082292 -1.434360 30 6 0 0.086883 2.219749 -1.520381 31 6 0 -0.505785 2.544958 -2.740084 32 6 0 -1.385505 3.620652 -2.839542 33 6 0 -1.681947 4.382761 -1.714964 34 6 0 -1.093857 4.065685 -0.491777 35 6 0 -0.215265 2.993174 -0.396506 36 1 0 0.239320 2.757395 0.559071 37 1 0 -1.318239 4.657877 0.387409 38 1 0 -2.366497 5.219324 -1.788561 39 1 0 -1.838545 3.859499 -3.794357 40 1 0 -0.276067 1.956294 -3.621539 41 1 0 2.035655 1.468206 -1.076781 42 1 0 1.256502 0.672146 -2.432095 43 6 0 1.358942 -0.354958 0.592669 44 6 0 2.745466 0.177770 0.820304 45 6 0 3.021953 0.823048 2.027572 46 6 0 4.313664 1.249185 2.313571 47 6 0 5.345030 1.007165 1.409499 48 6 0 5.078680 0.343878 0.215196 49 6 0 3.782156 -0.061756 -0.084218 50 1 0 3.582927 -0.576216 -1.016404 51 1 0 5.879538 0.142110 -0.485670 52 1 0 6.353475 1.330945 1.636966 53 1 0 4.516681 1.763528 3.245042 54 1 0 2.222634 0.991539 2.738633 55 8 0 0.873342 -1.116914 1.438936 56 1 0 -0.750408 -0.399427 -1.948004 57 8 0 -2.872614 -0.176456 -0.876642 58 1 0 -0.924422 -0.593471 1.551543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558339 0.1450828 0.1099284 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8359926519 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000076 -0.000122 0.000652 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47736363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1805. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3503 1007. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-13 for 3200 3145. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99975755 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002683 0.000000053 0.000003843 2 6 -0.000001315 -0.000002493 -0.000000608 3 1 -0.000000619 -0.000001140 0.000002974 4 1 -0.000000468 -0.000000416 0.000001336 5 1 -0.000001196 0.000000056 0.000000197 6 6 -0.000000436 0.000000033 -0.000001151 7 1 -0.000000827 0.000000579 0.000001162 8 1 -0.000000271 -0.000001226 0.000001600 9 1 -0.000000352 -0.000000612 0.000002362 10 6 -0.000000794 0.000001691 0.000001554 11 1 -0.000000394 -0.000000097 0.000000952 12 1 -0.000001182 0.000001390 0.000002185 13 1 0.000000617 -0.000000045 0.000003654 14 7 0.000000787 0.000004344 0.000004303 15 6 0.000000067 -0.000001943 0.000001683 16 6 -0.000008145 -0.000003734 0.000005183 17 6 0.000000593 -0.000001830 -0.000003760 18 6 -0.000001484 0.000004614 0.000000458 19 6 0.000000824 0.000002763 0.000000666 20 6 0.000000316 -0.000001047 -0.000000709 21 6 -0.000000497 0.000004035 -0.000004261 22 6 0.000001052 0.000003077 0.000002617 23 1 0.000000429 -0.000003087 -0.000000418 24 1 0.000000522 0.000001533 -0.000001125 25 1 -0.000000207 0.000002828 -0.000000476 26 1 -0.000000488 0.000001920 0.000000189 27 1 -0.000000402 -0.000001002 0.000000228 28 7 0.000007385 0.000006390 0.000003128 29 6 -0.000003711 0.000005006 0.000007248 30 6 0.000008150 -0.000003020 -0.000005994 31 6 -0.000002739 -0.000002008 -0.000003595 32 6 0.000000239 0.000001637 0.000004391 33 6 0.000007933 0.000001843 -0.000000636 34 6 -0.000005795 -0.000006675 -0.000003439 35 6 -0.000003094 -0.000000752 0.000002096 36 1 -0.000002110 -0.000001198 0.000000442 37 1 -0.000000336 -0.000001119 -0.000000169 38 1 -0.000000406 -0.000002331 0.000000912 39 1 0.000000727 -0.000001467 -0.000000599 40 1 0.000000175 -0.000001854 0.000000053 41 1 0.000001713 -0.000001629 -0.000003033 42 1 0.000003696 -0.000002816 -0.000002731 43 6 -0.000001969 -0.000001719 -0.000007243 44 6 -0.000003051 0.000002686 0.000000017 45 6 -0.000000560 -0.000001956 -0.000000301 46 6 -0.000000882 0.000003146 -0.000001280 47 6 0.000000065 -0.000002114 -0.000001904 48 6 0.000001635 -0.000000567 -0.000001008 49 6 0.000000220 -0.000003576 -0.000004197 50 1 0.000001497 0.000004110 0.000000056 51 1 0.000001150 0.000000359 -0.000002272 52 1 0.000000649 -0.000000882 -0.000002135 53 1 0.000000582 -0.000000464 -0.000000431 54 1 -0.000000677 -0.000000250 -0.000000396 55 8 -0.000000479 -0.000002924 -0.000001093 56 1 0.000002920 0.000001166 0.000002896 57 8 -0.000001908 0.000001671 -0.000002679 58 1 0.000000167 0.000001062 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008150 RMS 0.000002595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012769 RMS 0.000002112 Search for a local minimum. Step number 76 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= -8.50D-07 DEPred=-9.51D-08 R= 8.93D+00 Trust test= 8.93D+00 RLast= 7.98D-03 DXMaxT set to 5.64D-02 ITU= 0 1 1 -1 -1 0 1 -1 1 -1 1 0 1 1 1 -1 0 -1 -1 0 ITU= 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00073 0.00186 0.00279 0.00338 0.00343 Eigenvalues --- 0.00365 0.00402 0.00669 0.00933 0.01125 Eigenvalues --- 0.01451 0.01698 0.01746 0.01847 0.02087 Eigenvalues --- 0.02131 0.02203 0.02225 0.02265 0.02275 Eigenvalues --- 0.02285 0.02286 0.02294 0.02298 0.02300 Eigenvalues --- 0.02303 0.02306 0.02307 0.02308 0.02310 Eigenvalues --- 0.02312 0.02317 0.02328 0.02331 0.02366 Eigenvalues --- 0.02384 0.02406 0.02431 0.02619 0.03383 Eigenvalues --- 0.04227 0.04633 0.04754 0.05470 0.05501 Eigenvalues --- 0.05537 0.05555 0.05616 0.05682 0.05695 Eigenvalues --- 0.05706 0.06096 0.06528 0.06588 0.06690 Eigenvalues --- 0.06869 0.08421 0.10339 0.13128 0.14545 Eigenvalues --- 0.15286 0.15403 0.15597 0.15750 0.15862 Eigenvalues --- 0.15943 0.15944 0.15962 0.15993 0.15995 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16004 Eigenvalues --- 0.16009 0.16016 0.16022 0.16027 0.16042 Eigenvalues --- 0.16080 0.16093 0.16144 0.16222 0.16330 Eigenvalues --- 0.16713 0.18917 0.21282 0.21543 0.21925 Eigenvalues --- 0.21994 0.22011 0.22043 0.22151 0.22412 Eigenvalues --- 0.22836 0.23070 0.23430 0.23630 0.24301 Eigenvalues --- 0.24586 0.25476 0.26110 0.26919 0.28667 Eigenvalues --- 0.28961 0.29432 0.29592 0.29895 0.30935 Eigenvalues --- 0.31606 0.32180 0.32943 0.34032 0.34321 Eigenvalues --- 0.34901 0.35040 0.35058 0.35063 0.35136 Eigenvalues --- 0.35146 0.35184 0.35220 0.35310 0.35457 Eigenvalues --- 0.35833 0.35893 0.35961 0.35963 0.35977 Eigenvalues --- 0.35979 0.35994 0.36005 0.36011 0.36012 Eigenvalues --- 0.36031 0.36095 0.36126 0.36335 0.36614 Eigenvalues --- 0.37530 0.39349 0.40115 0.41869 0.42957 Eigenvalues --- 0.43608 0.43713 0.43779 0.43930 0.44202 Eigenvalues --- 0.44868 0.45467 0.47059 0.47608 0.48105 Eigenvalues --- 0.48179 0.48279 0.48403 0.48495 0.48573 Eigenvalues --- 0.48793 0.49746 0.50802 0.59209 0.68857 Eigenvalues --- 0.77519 0.92648 0.94954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.83654992D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.87211 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.12789 0.00000 Iteration 1 RMS(Cart)= 0.00222139 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90179 -0.00000 -0.00000 0.00000 -0.00000 2.90178 R2 2.89892 0.00000 -0.00002 0.00000 -0.00002 2.89891 R3 2.90484 0.00000 -0.00001 0.00000 -0.00001 2.90482 R4 2.80586 0.00000 0.00003 0.00000 0.00003 2.80589 R5 2.05776 0.00000 -0.00000 0.00000 -0.00000 2.05775 R6 2.06401 0.00000 -0.00000 0.00000 -0.00000 2.06401 R7 2.06327 -0.00000 -0.00001 0.00000 -0.00001 2.06326 R8 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R9 2.06461 0.00000 -0.00000 0.00000 -0.00000 2.06460 R10 2.06143 -0.00000 -0.00000 0.00000 -0.00000 2.06142 R11 2.06433 0.00000 0.00000 0.00000 0.00000 2.06434 R12 2.06417 0.00000 -0.00000 0.00000 -0.00000 2.06417 R13 2.05869 0.00000 0.00001 0.00000 0.00001 2.05870 R14 2.53385 -0.00000 0.00001 0.00000 0.00001 2.53385 R15 1.92369 -0.00000 -0.00001 0.00000 -0.00001 1.92368 R16 2.93561 0.00001 -0.00002 0.00000 -0.00002 2.93558 R17 2.32859 -0.00000 -0.00004 0.00000 -0.00004 2.32855 R18 2.89292 0.00001 0.00003 0.00000 0.00003 2.89295 R19 2.80753 -0.00000 -0.00004 0.00000 -0.00004 2.80749 R20 2.05896 0.00000 0.00002 0.00000 0.00002 2.05898 R21 2.63354 0.00000 0.00003 0.00000 0.00003 2.63357 R22 2.64192 0.00000 -0.00002 0.00000 -0.00002 2.64190 R23 2.63299 0.00000 -0.00001 0.00000 -0.00001 2.63298 R24 2.04470 -0.00000 -0.00001 0.00000 -0.00001 2.04469 R25 2.62668 0.00000 -0.00001 0.00000 -0.00001 2.62667 R26 2.04762 0.00000 -0.00000 0.00000 -0.00000 2.04762 R27 2.63205 -0.00000 -0.00001 0.00000 -0.00001 2.63204 R28 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04727 R29 2.62621 0.00000 -0.00001 0.00000 -0.00001 2.62621 R30 2.04766 0.00000 -0.00000 0.00000 -0.00000 2.04765 R31 2.04772 0.00000 0.00001 0.00000 0.00001 2.04773 R32 2.79131 0.00000 0.00005 0.00000 0.00005 2.79136 R33 2.56968 0.00001 -0.00002 0.00000 -0.00002 2.56966 R34 2.86523 -0.00001 0.00008 0.00000 0.00008 2.86531 R35 2.05202 -0.00000 0.00000 0.00000 0.00000 2.05202 R36 2.06392 0.00000 -0.00002 0.00000 -0.00002 2.06390 R37 2.63526 -0.00000 0.00002 0.00000 0.00002 2.63529 R38 2.64060 0.00000 0.00002 0.00000 0.00002 2.64062 R39 2.63271 0.00000 0.00000 0.00000 0.00000 2.63271 R40 2.04951 0.00000 -0.00001 0.00000 -0.00001 2.04950 R41 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R42 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R43 2.63383 0.00001 0.00001 0.00000 0.00001 2.63384 R44 2.04742 0.00000 -0.00000 0.00000 -0.00000 2.04742 R45 2.62616 -0.00000 0.00002 0.00000 0.00002 2.62618 R46 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04754 R47 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R48 2.83967 0.00000 -0.00007 0.00000 -0.00007 2.83959 R49 2.33941 -0.00000 -0.00000 0.00000 -0.00000 2.33941 R50 2.63908 0.00000 -0.00002 0.00000 -0.00002 2.63906 R51 2.63903 -0.00000 -0.00002 0.00000 -0.00002 2.63901 R52 2.62659 -0.00000 0.00000 0.00000 0.00000 2.62659 R53 2.04659 0.00000 0.00002 0.00000 0.00002 2.04661 R54 2.63184 0.00000 -0.00000 0.00000 -0.00000 2.63183 R55 2.04702 0.00000 -0.00000 0.00000 -0.00000 2.04702 R56 2.63022 0.00000 -0.00001 0.00000 -0.00001 2.63021 R57 2.04714 0.00000 -0.00000 0.00000 -0.00000 2.04714 R58 2.62880 -0.00000 0.00001 0.00000 0.00001 2.62881 R59 2.04693 0.00000 -0.00000 0.00000 -0.00000 2.04693 R60 2.04696 0.00000 0.00001 0.00000 0.00001 2.04697 A1 1.91334 -0.00000 -0.00001 0.00000 -0.00001 1.91333 A2 1.93148 -0.00000 -0.00001 0.00000 -0.00001 1.93147 A3 1.92572 0.00000 0.00007 0.00000 0.00007 1.92578 A4 1.91423 0.00000 -0.00002 0.00000 -0.00002 1.91421 A5 1.85133 -0.00000 -0.00001 0.00000 -0.00001 1.85132 A6 1.92610 0.00000 -0.00002 0.00000 -0.00002 1.92608 A7 1.93904 0.00000 -0.00001 0.00000 -0.00001 1.93903 A8 1.91310 -0.00000 0.00001 0.00000 0.00001 1.91311 A9 1.93008 -0.00000 0.00001 0.00000 0.00001 1.93009 A10 1.89547 -0.00000 -0.00001 0.00000 -0.00001 1.89547 A11 1.89526 -0.00000 -0.00001 0.00000 -0.00001 1.89525 A12 1.88984 0.00000 0.00001 0.00000 0.00001 1.88986 A13 1.93924 0.00000 -0.00000 0.00000 -0.00000 1.93924 A14 1.93793 -0.00000 0.00002 0.00000 0.00002 1.93795 A15 1.91796 -0.00000 -0.00001 0.00000 -0.00001 1.91795 A16 1.89369 0.00000 0.00000 0.00000 0.00000 1.89369 A17 1.88553 -0.00000 -0.00001 0.00000 -0.00001 1.88552 A18 1.88792 0.00000 0.00001 0.00000 0.00001 1.88792 A19 1.93114 -0.00000 0.00001 0.00000 0.00001 1.93116 A20 1.91683 0.00000 -0.00000 0.00000 -0.00000 1.91682 A21 1.93767 -0.00000 0.00000 0.00000 0.00000 1.93767 A22 1.88623 0.00000 -0.00001 0.00000 -0.00001 1.88621 A23 1.89774 0.00000 0.00001 0.00000 0.00001 1.89775 A24 1.89305 0.00000 -0.00001 0.00000 -0.00001 1.89303 A25 2.21143 -0.00000 -0.00003 0.00000 -0.00003 2.21139 A26 2.05671 0.00000 -0.00003 0.00000 -0.00003 2.05668 A27 2.00796 -0.00000 -0.00001 0.00000 -0.00001 2.00795 A28 2.04042 0.00001 -0.00003 0.00000 -0.00003 2.04039 A29 2.18369 -0.00001 0.00002 0.00000 0.00002 2.18371 A30 2.05886 -0.00000 0.00000 0.00000 0.00000 2.05886 A31 1.98008 0.00000 -0.00013 0.00000 -0.00013 1.97995 A32 2.03524 0.00001 0.00007 0.00000 0.00007 2.03531 A33 1.77949 -0.00000 0.00005 0.00000 0.00005 1.77954 A34 1.96847 -0.00001 -0.00003 0.00000 -0.00003 1.96844 A35 1.85314 0.00000 -0.00001 0.00000 -0.00001 1.85313 A36 1.81790 -0.00000 0.00006 0.00000 0.00006 1.81797 A37 2.14173 -0.00000 -0.00003 0.00000 -0.00003 2.14170 A38 2.07123 0.00000 0.00005 0.00000 0.00005 2.07128 A39 2.06845 -0.00000 -0.00003 0.00000 -0.00003 2.06842 A40 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A41 2.10019 -0.00000 0.00006 0.00000 0.00006 2.10025 A42 2.07629 0.00000 -0.00007 0.00000 -0.00007 2.07622 A43 2.10051 0.00000 0.00001 0.00000 0.00001 2.10052 A44 2.08568 0.00000 -0.00002 0.00000 -0.00002 2.08566 A45 2.09699 -0.00000 0.00001 0.00000 0.00001 2.09700 A46 2.08352 -0.00000 -0.00002 0.00000 -0.00002 2.08351 A47 2.10032 -0.00000 0.00002 0.00000 0.00002 2.10034 A48 2.09934 0.00000 -0.00001 0.00000 -0.00001 2.09933 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.09742 -0.00000 -0.00001 0.00000 -0.00001 2.09741 A51 2.08880 -0.00000 0.00001 0.00000 0.00001 2.08880 A52 2.11014 -0.00000 0.00002 0.00000 0.00002 2.11016 A53 2.09273 0.00000 -0.00004 0.00000 -0.00004 2.09269 A54 2.08032 -0.00000 0.00001 0.00000 0.00001 2.08033 A55 2.01600 -0.00001 0.00008 0.00000 0.00008 2.01608 A56 2.11139 0.00000 -0.00007 0.00000 -0.00007 2.11132 A57 2.15580 0.00000 -0.00001 0.00000 -0.00001 2.15579 A58 1.99289 -0.00000 0.00005 0.00000 0.00005 1.99294 A59 1.88085 0.00000 -0.00004 0.00000 -0.00004 1.88082 A60 1.89788 -0.00000 -0.00003 0.00000 -0.00003 1.89786 A61 1.90537 0.00000 -0.00005 0.00000 -0.00005 1.90531 A62 1.91017 0.00000 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0.00000 0.00119 2.19206 D53 -0.94868 -0.00000 0.00043 0.00000 0.00043 -0.94825 D54 0.18925 -0.00000 0.00118 0.00000 0.00118 0.19043 D55 -2.95030 0.00000 0.00042 0.00000 0.00042 -2.94988 D56 3.08877 0.00000 -0.00021 0.00000 -0.00021 3.08856 D57 -0.05926 0.00000 -0.00010 0.00000 -0.00010 -0.05935 D58 0.01207 -0.00000 -0.00003 0.00000 -0.00003 0.01203 D59 -3.13596 -0.00000 0.00008 0.00000 0.00008 -3.13588 D60 -3.09619 -0.00000 0.00020 0.00000 0.00020 -3.09598 D61 0.04369 0.00000 0.00034 0.00000 0.00034 0.04403 D62 -0.01682 -0.00000 0.00004 0.00000 0.00004 -0.01678 D63 3.12306 0.00000 0.00017 0.00000 0.00017 3.12323 D64 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D65 3.13688 -0.00000 0.00001 0.00000 0.00001 3.13689 D66 -3.13566 0.00000 -0.00011 0.00000 -0.00011 -3.13577 D67 0.00163 0.00000 -0.00009 0.00000 -0.00009 0.00154 D68 -0.00675 -0.00000 0.00003 0.00000 0.00003 -0.00673 D69 3.13840 -0.00000 0.00003 0.00000 0.00003 3.13843 D70 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D71 0.00113 0.00000 0.00002 0.00000 0.00002 0.00115 D72 0.00206 -0.00000 -0.00002 0.00000 -0.00002 0.00203 D73 -3.13249 0.00000 -0.00005 0.00000 -0.00005 -3.13253 D74 3.14009 0.00000 -0.00003 0.00000 -0.00003 3.14006 D75 0.00555 0.00000 -0.00005 0.00000 -0.00005 0.00550 D76 0.00990 0.00000 -0.00001 0.00000 -0.00001 0.00989 D77 -3.12999 -0.00000 -0.00014 0.00000 -0.00014 -3.13014 D78 -3.13871 0.00000 0.00002 0.00000 0.00002 -3.13869 D79 0.00459 -0.00000 -0.00012 0.00000 -0.00012 0.00446 D80 1.11146 -0.00000 0.00092 0.00000 0.00092 1.11238 D81 -3.05189 0.00000 0.00086 0.00000 0.00086 -3.05104 D82 -1.02707 0.00000 0.00081 0.00000 0.00081 -1.02626 D83 -2.03223 -0.00000 0.00170 0.00000 0.00170 -2.03053 D84 0.08760 0.00000 0.00164 0.00000 0.00164 0.08924 D85 2.11243 -0.00000 0.00159 0.00000 0.00159 2.11402 D86 2.90093 0.00000 -0.00020 0.00000 -0.00020 2.90074 D87 -0.22112 0.00000 0.00002 0.00000 0.00002 -0.22110 D88 -0.23845 0.00000 -0.00102 0.00000 -0.00102 -0.23947 D89 2.92268 0.00000 -0.00080 0.00000 -0.00080 2.92187 D90 -2.07760 0.00000 0.00102 0.00000 0.00102 -2.07657 D91 1.10944 0.00000 0.00096 0.00000 0.00096 1.11039 D92 2.09934 0.00000 0.00108 0.00000 0.00108 2.10042 D93 -0.99681 0.00000 0.00101 0.00000 0.00101 -0.99580 D94 0.05421 0.00000 0.00108 0.00000 0.00108 0.05529 D95 -3.04194 0.00000 0.00101 0.00000 0.00101 -3.04093 D96 -3.09834 -0.00000 -0.00011 0.00000 -0.00011 -3.09844 D97 0.03893 -0.00000 -0.00013 0.00000 -0.00013 0.03880 D98 -0.00130 -0.00000 -0.00004 0.00000 -0.00004 -0.00135 D99 3.13597 -0.00000 -0.00006 0.00000 -0.00006 3.13590 D100 3.09974 0.00000 0.00011 0.00000 0.00011 3.09984 D101 -0.04048 0.00000 0.00015 0.00000 0.00015 -0.04033 D102 0.00293 0.00000 0.00004 0.00000 0.00004 0.00297 D103 -3.13728 0.00000 0.00008 0.00000 0.00008 -3.13720 D104 -0.00087 0.00000 0.00003 0.00000 0.00003 -0.00084 D105 -3.14033 0.00000 -0.00002 0.00000 -0.00002 -3.14034 D106 -3.13814 0.00000 0.00005 0.00000 0.00005 -3.13809 D107 0.00559 0.00000 0.00001 0.00000 0.00001 0.00560 D108 0.00144 0.00000 -0.00002 0.00000 -0.00002 0.00143 D109 -3.14043 -0.00000 -0.00001 0.00000 -0.00001 -3.14043 D110 3.14089 0.00000 0.00003 0.00000 0.00003 3.14092 D111 -0.00098 -0.00000 0.00004 0.00000 0.00004 -0.00094 D112 0.00018 -0.00000 0.00001 0.00000 0.00001 0.00019 D113 3.13792 -0.00000 -0.00006 0.00000 -0.00006 3.13786 D114 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14113 D115 -0.00339 0.00000 -0.00007 0.00000 -0.00007 -0.00346 D116 -0.00239 0.00000 -0.00002 0.00000 -0.00002 -0.00242 D117 3.13783 0.00000 -0.00007 0.00000 -0.00007 3.13776 D118 -3.14014 -0.00000 0.00005 0.00000 0.00005 -3.14010 D119 0.00008 -0.00000 0.00001 0.00000 0.00001 0.00008 D120 2.22189 0.00000 0.00101 0.00000 0.00101 2.22290 D121 -1.02230 0.00000 0.00095 0.00000 0.00095 -1.02135 D122 -0.93864 0.00000 0.00080 0.00000 0.00080 -0.93784 D123 2.10036 0.00000 0.00074 0.00000 0.00074 2.10110 D124 3.06552 0.00000 -0.00006 0.00000 -0.00006 3.06546 D125 -0.07875 0.00000 -0.00005 0.00000 -0.00005 -0.07880 D126 0.02416 0.00000 0.00000 0.00000 0.00000 0.02416 D127 -3.12011 0.00000 0.00002 0.00000 0.00002 -3.12010 D128 -3.04154 -0.00000 0.00006 0.00000 0.00006 -3.04148 D129 0.08561 0.00000 0.00008 0.00000 0.00008 0.08570 D130 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00351 D131 3.12364 0.00000 0.00002 0.00000 0.00002 3.12366 D132 -0.02549 0.00000 -0.00001 0.00000 -0.00001 -0.02550 D133 3.12396 -0.00000 0.00001 0.00000 0.00001 3.12398 D134 3.11880 0.00000 -0.00003 0.00000 -0.00003 3.11877 D135 -0.01493 -0.00000 0.00000 0.00000 0.00000 -0.01493 D136 0.00604 -0.00000 0.00002 0.00000 0.00002 0.00606 D137 -3.13129 -0.00000 -0.00001 0.00000 -0.00001 -3.13130 D138 3.13974 0.00000 -0.00001 0.00000 -0.00001 3.13974 D139 0.00242 0.00000 -0.00004 0.00000 -0.00004 0.00238 D140 0.01460 -0.00000 -0.00001 0.00000 -0.00001 0.01459 D141 -3.12810 -0.00000 -0.00006 0.00000 -0.00006 -3.12817 D142 -3.13126 0.00000 0.00001 0.00000 0.00001 -3.13124 D143 0.00923 -0.00000 -0.00004 0.00000 -0.00004 0.00919 D144 -0.01583 0.00000 0.00000 0.00000 0.00000 -0.01583 D145 3.14013 -0.00000 -0.00002 0.00000 -0.00002 3.14012 D146 3.12687 0.00000 0.00005 0.00000 0.00005 3.12692 D147 -0.00036 -0.00000 0.00003 0.00000 0.00003 -0.00032 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.010170 0.001800 NO RMS Displacement 0.002221 0.001200 NO Predicted change in Energy=-1.212424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933776 0.005537 2.058048 2 6 0 -3.515812 1.392205 1.747688 3 1 0 -3.929350 1.427366 0.740966 4 1 0 -4.311341 1.623584 2.459418 5 1 0 -2.744735 2.160349 1.834258 6 6 0 -2.340588 0.000583 3.472745 7 1 0 -1.910045 -0.974137 3.715631 8 1 0 -1.560622 0.758951 3.573620 9 1 0 -3.121387 0.216370 4.203334 10 6 0 -4.020747 -1.075870 1.948805 11 1 0 -3.613007 -2.058356 2.197418 12 1 0 -4.831200 -0.858497 2.648131 13 1 0 -4.434750 -1.113481 0.941822 14 7 0 -1.807941 -0.299078 1.139148 15 6 0 -1.862129 -0.369778 -0.198748 16 6 0 -0.549093 -0.750698 -0.936326 17 6 0 -0.326282 -2.261584 -1.042102 18 6 0 -1.189595 -3.192234 -0.466977 19 6 0 -0.981648 -4.558757 -0.642160 20 6 0 0.093391 -5.014627 -1.396149 21 6 0 0.956927 -4.092218 -1.982156 22 6 0 0.743842 -2.729713 -1.810340 23 1 0 1.419012 -2.025525 -2.282021 24 1 0 1.794202 -4.433196 -2.579508 25 1 0 0.256605 -6.077258 -1.529823 26 1 0 -1.662544 -5.265307 -0.182537 27 1 0 -2.030410 -2.862406 0.128827 28 7 0 0.677479 -0.015009 -0.534488 29 6 0 1.084798 1.082618 -1.435152 30 6 0 0.085514 2.219836 -1.520012 31 6 0 -0.509233 2.544456 -2.738874 32 6 0 -1.389463 3.619829 -2.837286 33 6 0 -1.684324 4.382250 -1.712502 34 6 0 -1.094153 4.065792 -0.490152 35 6 0 -0.215056 2.993589 -0.395929 36 1 0 0.241182 2.758355 0.558992 37 1 0 -1.317263 4.658270 0.389161 38 1 0 -2.369259 5.218566 -1.785284 39 1 0 -1.844091 3.858198 -3.791462 40 1 0 -0.280753 1.955613 -3.620522 41 1 0 2.034874 1.468754 -1.078221 42 1 0 1.254934 0.672780 -2.433110 43 6 0 1.359169 -0.353923 0.592235 44 6 0 2.745341 0.179752 0.819545 45 6 0 3.021756 0.824981 2.026843 46 6 0 4.313285 1.251905 2.312490 47 6 0 5.344520 1.010709 1.408050 48 6 0 5.078235 0.347477 0.213707 49 6 0 3.781873 -0.058941 -0.085360 50 1 0 3.582619 -0.573348 -1.017574 51 1 0 5.878992 0.146404 -0.487472 52 1 0 6.352815 1.335123 1.635269 53 1 0 4.516284 1.766200 3.243991 54 1 0 2.222539 0.992802 2.738192 55 8 0 0.873938 -1.115730 1.438845 56 1 0 -0.749521 -0.401799 -1.948874 57 8 0 -2.872264 -0.179531 -0.878299 58 1 0 -0.924451 -0.592747 1.550803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558710 0.1451334 0.1098975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.9095966052 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000134 0.000022 -0.000306 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. Inv3: Mode=1 IEnd= 47568972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2419 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-13 for 3175 3139. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99975714 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002557 -0.000002645 0.000002167 2 6 0.000006212 -0.000010032 -0.000002204 3 1 0.000000730 -0.000000033 0.000003198 4 1 -0.000002853 -0.000001229 -0.000000827 5 1 -0.000002994 -0.000001892 0.000002115 6 6 -0.000005088 0.000000360 -0.000003441 7 1 -0.000001681 -0.000000407 0.000000785 8 1 0.000000480 -0.000001610 0.000002723 9 1 -0.000001561 -0.000000006 0.000002117 10 6 0.000002336 0.000004445 -0.000001302 11 1 0.000000405 -0.000001231 0.000002869 12 1 -0.000000527 0.000003025 0.000002893 13 1 0.000000392 0.000000131 0.000003586 14 7 0.000000131 0.000010723 0.000006030 15 6 -0.000014431 -0.000012820 -0.000007790 16 6 -0.000012129 -0.000008430 0.000002308 17 6 0.000006357 -0.000000737 -0.000011650 18 6 0.000003350 -0.000000451 0.000010296 19 6 -0.000000833 0.000005349 -0.000001301 20 6 0.000002641 -0.000005141 -0.000001032 21 6 0.000000923 0.000005596 -0.000007752 22 6 -0.000002364 -0.000005790 0.000009805 23 1 0.000007473 0.000001232 -0.000001210 24 1 0.000000810 -0.000000455 -0.000000736 25 1 -0.000001669 0.000004257 -0.000001848 26 1 -0.000000169 0.000001718 -0.000001071 27 1 -0.000003146 -0.000000254 0.000006758 28 7 0.000040520 0.000021466 0.000022011 29 6 -0.000019454 0.000012637 0.000020510 30 6 0.000024426 0.000001176 -0.000017230 31 6 -0.000008951 -0.000004378 -0.000003331 32 6 -0.000005160 0.000000221 0.000003952 33 6 0.000006035 0.000003879 -0.000007521 34 6 0.000001761 -0.000015906 -0.000005834 35 6 0.000000168 -0.000000509 0.000004031 36 1 -0.000002913 0.000001781 -0.000000647 37 1 -0.000003643 0.000000230 -0.000001690 38 1 -0.000000216 -0.000002627 0.000002389 39 1 0.000001716 -0.000000219 0.000000851 40 1 0.000000968 -0.000004853 -0.000003609 41 1 0.000009297 0.000002344 -0.000001118 42 1 0.000005019 -0.000000694 -0.000006343 43 6 -0.000009173 0.000003909 -0.000013242 44 6 -0.000011588 0.000013674 -0.000014055 45 6 -0.000011488 -0.000008068 0.000001170 46 6 -0.000005703 0.000007815 -0.000001138 47 6 -0.000003605 -0.000001830 0.000002147 48 6 0.000012128 0.000001900 -0.000000378 49 6 -0.000007810 -0.000018383 -0.000006093 50 1 -0.000002563 0.000000313 -0.000002767 51 1 0.000000212 -0.000000123 -0.000004771 52 1 0.000001181 -0.000002725 -0.000003258 53 1 0.000000467 -0.000000300 0.000000528 54 1 0.000002668 -0.000007396 -0.000002634 55 8 -0.000004866 -0.000004577 0.000008990 56 1 0.000001709 0.000000197 0.000006325 57 8 0.000009169 0.000015636 0.000008610 58 1 -0.000000554 0.000001738 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040520 RMS 0.000007394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049920 RMS 0.000007134 Search for a local minimum. Step number 77 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= 4.10D-07 DEPred=-1.21D-07 R=-3.38D+00 Trust test=-3.38D+00 RLast= 6.61D-03 DXMaxT set to 5.00D-02 ITU= -1 0 1 1 -1 -1 0 1 -1 1 -1 1 0 1 1 1 -1 0 -1 -1 ITU= 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00079 0.00187 0.00275 0.00315 0.00340 Eigenvalues --- 0.00366 0.00401 0.00649 0.00980 0.01100 Eigenvalues --- 0.01464 0.01701 0.01742 0.01848 0.02087 Eigenvalues --- 0.02138 0.02210 0.02230 0.02263 0.02276 Eigenvalues --- 0.02284 0.02286 0.02294 0.02298 0.02300 Eigenvalues --- 0.02304 0.02306 0.02306 0.02308 0.02311 Eigenvalues --- 0.02312 0.02318 0.02328 0.02332 0.02361 Eigenvalues --- 0.02389 0.02416 0.02430 0.02642 0.03491 Eigenvalues --- 0.04326 0.04635 0.04762 0.05467 0.05502 Eigenvalues --- 0.05538 0.05551 0.05615 0.05681 0.05690 Eigenvalues --- 0.05697 0.06065 0.06546 0.06588 0.06695 Eigenvalues --- 0.06841 0.08402 0.10359 0.13196 0.14408 Eigenvalues --- 0.15276 0.15403 0.15609 0.15734 0.15862 Eigenvalues --- 0.15944 0.15963 0.15973 0.15993 0.15995 Eigenvalues --- 0.15997 0.16000 0.16001 0.16003 0.16003 Eigenvalues --- 0.16011 0.16014 0.16023 0.16028 0.16036 Eigenvalues --- 0.16076 0.16091 0.16147 0.16241 0.16347 Eigenvalues --- 0.16774 0.18980 0.21276 0.21549 0.21925 Eigenvalues --- 0.21987 0.22014 0.22035 0.22136 0.22404 Eigenvalues --- 0.22858 0.23088 0.23416 0.23620 0.24300 Eigenvalues --- 0.24445 0.25509 0.26151 0.26961 0.28775 Eigenvalues --- 0.28999 0.29431 0.29606 0.29898 0.30941 Eigenvalues --- 0.31596 0.32199 0.32928 0.34018 0.34300 Eigenvalues --- 0.34930 0.35039 0.35055 0.35063 0.35115 Eigenvalues --- 0.35146 0.35185 0.35215 0.35311 0.35459 Eigenvalues --- 0.35809 0.35910 0.35961 0.35965 0.35978 Eigenvalues --- 0.35981 0.35996 0.36005 0.36012 0.36012 Eigenvalues --- 0.36032 0.36109 0.36134 0.36358 0.36576 Eigenvalues --- 0.37540 0.39291 0.40067 0.41719 0.42943 Eigenvalues --- 0.43615 0.43689 0.43797 0.43942 0.44193 Eigenvalues --- 0.44888 0.45632 0.47106 0.47561 0.48105 Eigenvalues --- 0.48194 0.48302 0.48414 0.48481 0.48524 Eigenvalues --- 0.48821 0.49738 0.50896 0.59175 0.67681 Eigenvalues --- 0.77721 0.92777 0.94905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.56171263D-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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.87243 0.00000 0.12757 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045577 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 -0.00000 -0.00000 0.00000 -0.00000 2.90178 R2 2.89891 0.00001 0.00000 0.00000 0.00000 2.89891 R3 2.90482 0.00001 0.00001 0.00000 0.00001 2.90483 R4 2.80589 -0.00001 -0.00001 0.00000 -0.00001 2.80588 R5 2.05775 0.00000 -0.00000 0.00000 -0.00000 2.05775 R6 2.06401 -0.00000 0.00000 0.00000 0.00000 2.06401 R7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06327 R8 2.06529 0.00000 -0.00000 0.00000 -0.00000 2.06529 R9 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R10 2.06142 0.00000 -0.00000 0.00000 -0.00000 2.06142 R11 2.06434 -0.00000 -0.00000 0.00000 -0.00000 2.06434 R12 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R13 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R14 2.53385 0.00000 -0.00000 0.00000 -0.00000 2.53385 R15 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R16 2.93558 0.00001 0.00001 0.00000 0.00001 2.93559 R17 2.32855 0.00002 0.00001 0.00000 0.00001 2.32856 R18 2.89295 0.00000 0.00000 0.00000 0.00000 2.89296 R19 2.80749 -0.00002 0.00000 0.00000 0.00000 2.80750 R20 2.05898 0.00000 -0.00000 0.00000 -0.00000 2.05898 R21 2.63357 -0.00001 -0.00001 0.00000 -0.00001 2.63356 R22 2.64190 0.00001 0.00000 0.00000 0.00000 2.64190 R23 2.63298 0.00001 0.00000 0.00000 0.00000 2.63298 R24 2.04469 0.00000 0.00000 0.00000 0.00000 2.04470 R25 2.62667 0.00001 0.00001 0.00000 0.00001 2.62667 R26 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R27 2.63204 0.00000 -0.00000 0.00000 -0.00000 2.63204 R28 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R29 2.62621 0.00001 0.00001 0.00000 0.00001 2.62621 R30 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R31 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R32 2.79136 -0.00001 -0.00001 0.00000 -0.00001 2.79134 R33 2.56966 0.00005 0.00001 0.00000 0.00001 2.56966 R34 2.86531 -0.00002 -0.00002 0.00000 -0.00002 2.86529 R35 2.05202 -0.00001 -0.00000 0.00000 -0.00000 2.05202 R36 2.06390 0.00001 0.00001 0.00000 0.00001 2.06391 R37 2.63529 -0.00001 -0.00000 0.00000 -0.00000 2.63528 R38 2.64062 -0.00000 -0.00000 0.00000 -0.00000 2.64061 R39 2.63271 0.00000 0.00000 0.00000 0.00000 2.63271 R40 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R41 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R42 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R43 2.63384 0.00000 -0.00000 0.00000 -0.00000 2.63384 R44 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R45 2.62618 -0.00001 -0.00000 0.00000 -0.00000 2.62618 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R48 2.83959 0.00002 0.00001 0.00000 0.00001 2.83960 R49 2.33941 -0.00001 -0.00000 0.00000 -0.00000 2.33941 R50 2.63906 0.00001 0.00000 0.00000 0.00000 2.63906 R51 2.63901 0.00001 0.00001 0.00000 0.00001 2.63902 R52 2.62659 -0.00000 0.00000 0.00000 0.00000 2.62659 R53 2.04661 -0.00001 -0.00000 0.00000 -0.00000 2.04661 R54 2.63183 0.00000 -0.00000 0.00000 -0.00000 2.63183 R55 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R56 2.63021 0.00001 0.00001 0.00000 0.00001 2.63022 R57 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R58 2.62881 -0.00000 -0.00001 0.00000 -0.00001 2.62880 R59 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R60 2.04697 -0.00000 0.00000 0.00000 0.00000 2.04697 A1 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A2 1.93147 0.00000 0.00000 0.00000 0.00000 1.93147 A3 1.92578 -0.00000 -0.00000 0.00000 -0.00000 1.92578 A4 1.91421 0.00000 0.00001 0.00000 0.00001 1.91421 A5 1.85132 -0.00000 -0.00000 0.00000 -0.00000 1.85132 A6 1.92608 0.00000 -0.00000 0.00000 -0.00000 1.92608 A7 1.93903 0.00000 0.00000 0.00000 0.00000 1.93903 A8 1.91311 -0.00001 -0.00001 0.00000 -0.00001 1.91310 A9 1.93009 -0.00000 0.00000 0.00000 0.00000 1.93009 A10 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A11 1.89525 -0.00000 0.00000 0.00000 0.00000 1.89525 A12 1.88986 0.00000 -0.00000 0.00000 -0.00000 1.88985 A13 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 A14 1.93795 -0.00000 -0.00001 0.00000 -0.00001 1.93794 A15 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A16 1.89369 0.00000 0.00000 0.00000 0.00000 1.89369 A17 1.88552 -0.00000 0.00000 0.00000 0.00000 1.88552 A18 1.88792 0.00000 0.00000 0.00000 0.00000 1.88793 A19 1.93116 -0.00000 -0.00000 0.00000 -0.00000 1.93115 A20 1.91682 0.00000 0.00001 0.00000 0.00001 1.91683 A21 1.93767 -0.00000 -0.00000 0.00000 -0.00000 1.93767 A22 1.88621 0.00000 0.00000 0.00000 0.00000 1.88622 A23 1.89775 0.00000 -0.00000 0.00000 -0.00000 1.89774 A24 1.89303 -0.00000 -0.00000 0.00000 -0.00000 1.89303 A25 2.21139 0.00000 0.00001 0.00000 0.00001 2.21140 A26 2.05668 -0.00000 0.00001 0.00000 0.00001 2.05668 A27 2.00795 -0.00000 -0.00000 0.00000 -0.00000 2.00794 A28 2.04039 -0.00000 0.00002 0.00000 0.00002 2.04041 A29 2.18371 -0.00001 -0.00000 0.00000 -0.00000 2.18371 A30 2.05886 0.00001 -0.00001 0.00000 -0.00001 2.05885 A31 1.97995 0.00001 0.00003 0.00000 0.00003 1.97997 A32 2.03531 -0.00002 0.00002 0.00000 0.00002 2.03533 A33 1.77954 0.00000 -0.00002 0.00000 -0.00002 1.77952 A34 1.96844 0.00001 -0.00003 0.00000 -0.00003 1.96842 A35 1.85313 -0.00001 0.00001 0.00000 0.00001 1.85314 A36 1.81797 0.00000 -0.00001 0.00000 -0.00001 1.81796 A37 2.14170 -0.00001 0.00003 0.00000 0.00003 2.14173 A38 2.07128 0.00000 -0.00004 0.00000 -0.00004 2.07124 A39 2.06842 0.00001 0.00001 0.00000 0.00001 2.06843 A40 2.10669 -0.00000 -0.00000 0.00000 -0.00000 2.10669 A41 2.10025 -0.00001 -0.00002 0.00000 -0.00002 2.10024 A42 2.07622 0.00001 0.00002 0.00000 0.00002 2.07624 A43 2.10052 -0.00000 -0.00000 0.00000 -0.00000 2.10052 A44 2.08566 0.00000 0.00001 0.00000 0.00001 2.08566 A45 2.09700 -0.00000 -0.00001 0.00000 -0.00001 2.09699 A46 2.08351 -0.00000 0.00001 0.00000 0.00001 2.08351 A47 2.10034 -0.00000 -0.00001 0.00000 -0.00001 2.10033 A48 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A49 2.09695 -0.00000 -0.00000 0.00000 -0.00000 2.09694 A50 2.09741 0.00000 0.00001 0.00000 0.00001 2.09742 A51 2.08880 -0.00000 -0.00000 0.00000 -0.00000 2.08880 A52 2.11016 -0.00000 -0.00001 0.00000 -0.00001 2.11016 A53 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A54 2.08033 -0.00000 0.00000 0.00000 0.00000 2.08033 A55 2.01608 -0.00003 -0.00002 0.00000 -0.00002 2.01606 A56 2.11132 -0.00000 0.00002 0.00000 0.00002 2.11134 A57 2.15579 0.00003 -0.00001 0.00000 -0.00001 2.15578 A58 1.99294 -0.00000 -0.00002 0.00000 -0.00002 1.99292 A59 1.88082 0.00000 0.00001 0.00000 0.00001 1.88083 A60 1.89786 -0.00000 0.00001 0.00000 0.00001 1.89787 A61 1.90531 0.00001 0.00002 0.00000 0.00002 1.90533 A62 1.91025 -0.00001 -0.00001 0.00000 -0.00001 1.91024 A63 1.87286 -0.00000 -0.00001 0.00000 -0.00001 1.87285 A64 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A65 2.10836 -0.00000 -0.00001 0.00000 -0.00001 2.10835 A66 2.07427 0.00001 0.00001 0.00000 0.00001 2.07427 A67 2.10701 -0.00000 -0.00001 0.00000 -0.00001 2.10700 A68 2.08780 -0.00000 -0.00001 0.00000 -0.00001 2.08780 A69 2.08837 0.00000 0.00001 0.00000 0.00001 2.08838 A70 2.09450 -0.00000 -0.00000 0.00000 -0.00000 2.09450 A71 2.09109 0.00000 0.00001 0.00000 0.00001 2.09109 A72 2.09760 0.00000 -0.00000 0.00000 -0.00000 2.09759 A73 2.08880 -0.00000 0.00000 0.00000 0.00000 2.08881 A74 2.09783 0.00000 -0.00000 0.00000 -0.00000 2.09783 A75 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A76 2.09728 0.00000 -0.00000 0.00000 -0.00000 2.09728 A77 2.09484 0.00000 0.00001 0.00000 0.00001 2.09484 A78 2.09107 -0.00000 -0.00001 0.00000 -0.00001 2.09106 A79 2.10452 -0.00000 -0.00000 0.00000 -0.00000 2.10451 A80 2.09196 0.00000 -0.00000 0.00000 -0.00000 2.09196 A81 2.08671 -0.00000 0.00000 0.00000 0.00000 2.08671 A82 2.09357 0.00004 0.00000 0.00000 0.00000 2.09357 A83 2.12179 -0.00002 0.00001 0.00000 0.00001 2.12180 A84 2.06767 -0.00003 -0.00001 0.00000 -0.00001 2.06766 A85 2.06855 0.00000 0.00001 0.00000 0.00001 2.06856 A86 2.12466 0.00001 -0.00001 0.00000 -0.00001 2.12465 A87 2.08545 -0.00001 -0.00000 0.00000 -0.00000 2.08545 A88 2.09844 0.00001 0.00000 0.00000 0.00000 2.09844 A89 2.08674 -0.00000 0.00000 0.00000 0.00000 2.08674 A90 2.09801 -0.00000 -0.00000 0.00000 -0.00000 2.09801 A91 2.09598 -0.00000 -0.00000 0.00000 -0.00000 2.09598 A92 2.09057 0.00000 -0.00000 0.00000 -0.00000 2.09057 A93 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A94 2.09223 -0.00000 -0.00000 0.00000 -0.00000 2.09223 A95 2.09568 0.00000 0.00001 0.00000 0.00001 2.09569 A96 2.09527 -0.00000 -0.00001 0.00000 -0.00001 2.09526 A97 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A98 2.09728 -0.00000 -0.00001 0.00000 -0.00001 2.09727 A99 2.08922 -0.00000 0.00000 0.00000 0.00000 2.08922 A100 2.09722 0.00001 0.00000 0.00000 0.00000 2.09722 A101 2.09704 -0.00000 -0.00001 0.00000 -0.00001 2.09704 A102 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 D1 3.12515 -0.00000 0.00005 0.00000 0.00005 3.12520 D2 -1.06310 -0.00000 0.00005 0.00000 0.00005 -1.06305 D3 1.01927 -0.00000 0.00004 0.00000 0.00004 1.01931 D4 -1.04442 0.00000 0.00006 0.00000 0.00006 -1.04437 D5 1.05051 0.00000 0.00006 0.00000 0.00006 1.05057 D6 3.13288 -0.00000 0.00005 0.00000 0.00005 3.13293 D7 1.09244 0.00000 0.00005 0.00000 0.00005 1.09249 D8 -3.09582 0.00000 0.00005 0.00000 0.00005 -3.09576 D9 -1.01345 -0.00000 0.00004 0.00000 0.00004 -1.01340 D10 -3.13200 0.00000 0.00001 0.00000 0.00001 -3.13198 D11 -1.02263 0.00000 0.00001 0.00000 0.00001 -1.02262 D12 1.06537 0.00000 0.00001 0.00000 0.00001 1.06538 D13 1.02720 0.00000 0.00001 0.00000 0.00001 1.02720 D14 3.13656 0.00000 0.00000 0.00000 0.00000 3.13657 D15 -1.05862 -0.00000 0.00000 0.00000 0.00000 -1.05862 D16 -1.05281 -0.00000 0.00001 0.00000 0.00001 -1.05280 D17 1.05656 -0.00000 0.00000 0.00000 0.00000 1.05656 D18 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13862 D19 -3.11341 -0.00000 -0.00000 0.00000 -0.00000 -3.11341 D20 -1.03253 -0.00000 0.00000 0.00000 0.00000 -1.03253 D21 1.06092 -0.00000 0.00000 0.00000 0.00000 1.06093 D22 -1.00032 -0.00000 0.00000 0.00000 0.00000 -1.00032 D23 1.08055 0.00000 0.00001 0.00000 0.00001 1.08056 D24 -3.10917 -0.00000 0.00001 0.00000 0.00001 -3.10916 D25 1.03309 0.00000 0.00000 0.00000 0.00000 1.03309 D26 3.11397 0.00000 0.00001 0.00000 0.00001 3.11397 D27 -1.07576 0.00000 0.00001 0.00000 0.00001 -1.07575 D28 -1.04530 -0.00000 0.00008 0.00000 0.00008 -1.04522 D29 2.23163 -0.00000 -0.00001 0.00000 -0.00001 2.23162 D30 -3.11628 -0.00000 0.00008 0.00000 0.00008 -3.11620 D31 0.16065 -0.00000 -0.00000 0.00000 -0.00000 0.16064 D32 1.09472 -0.00000 0.00008 0.00000 0.00008 1.09479 D33 -1.91154 -0.00000 -0.00001 0.00000 -0.00001 -1.91155 D34 -3.10901 -0.00001 -0.00008 0.00000 -0.00008 -3.10910 D35 0.00951 -0.00001 -0.00007 0.00000 -0.00007 0.00943 D36 -0.09950 -0.00001 0.00000 0.00000 0.00000 -0.09950 D37 3.01902 -0.00001 0.00001 0.00000 0.00001 3.01903 D38 1.49135 -0.00000 0.00008 0.00000 0.00008 1.49143 D39 -0.84010 -0.00001 0.00007 0.00000 0.00007 -0.84003 D40 -2.80706 -0.00000 0.00009 0.00000 0.00009 -2.80697 D41 -1.62887 -0.00000 0.00007 0.00000 0.00007 -1.62880 D42 2.32286 -0.00001 0.00006 0.00000 0.00006 2.32292 D43 0.35590 -0.00000 0.00008 0.00000 0.00008 0.35598 D44 -0.05521 0.00000 -0.00062 0.00000 -0.00062 -0.05583 D45 3.02122 0.00000 -0.00054 0.00000 -0.00054 3.02069 D46 2.30757 -0.00001 -0.00059 0.00000 -0.00059 2.30699 D47 -0.89918 -0.00001 -0.00050 0.00000 -0.00050 -0.89969 D48 -1.99532 -0.00001 -0.00061 0.00000 -0.00061 -1.99593 D49 1.08111 -0.00001 -0.00052 0.00000 -0.00052 1.08059 D50 -1.75454 -0.00001 -0.00023 0.00000 -0.00023 -1.75477 D51 1.38834 -0.00001 -0.00009 0.00000 -0.00009 1.38825 D52 2.19206 -0.00002 -0.00027 0.00000 -0.00027 2.19180 D53 -0.94825 -0.00002 -0.00012 0.00000 -0.00012 -0.94837 D54 0.19043 -0.00001 -0.00026 0.00000 -0.00026 0.19017 D55 -2.94988 -0.00001 -0.00011 0.00000 -0.00011 -2.94999 D56 3.08856 0.00000 0.00008 0.00000 0.00008 3.08865 D57 -0.05935 -0.00000 0.00005 0.00000 0.00005 -0.05930 D58 0.01203 0.00000 0.00000 0.00000 0.00000 0.01204 D59 -3.13588 -0.00000 -0.00003 0.00000 -0.00003 -3.13591 D60 -3.09598 -0.00000 -0.00009 0.00000 -0.00009 -3.09607 D61 0.04403 -0.00000 -0.00011 0.00000 -0.00011 0.04393 D62 -0.01678 -0.00000 -0.00000 0.00000 -0.00000 -0.01679 D63 3.12323 -0.00000 -0.00003 0.00000 -0.00003 3.12321 D64 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00041 D65 3.13689 -0.00000 -0.00000 0.00000 -0.00000 3.13689 D66 -3.13577 0.00000 0.00003 0.00000 0.00003 -3.13574 D67 0.00154 0.00000 0.00003 0.00000 0.00003 0.00157 D68 -0.00673 -0.00000 -0.00000 0.00000 -0.00000 -0.00673 D69 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13842 D70 3.13917 -0.00000 -0.00000 0.00000 -0.00000 3.13917 D71 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00115 D72 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D73 -3.13253 0.00000 0.00001 0.00000 0.00001 -3.13253 D74 3.14006 0.00000 0.00000 0.00000 0.00000 3.14007 D75 0.00550 0.00000 0.00001 0.00000 0.00001 0.00550 D76 0.00989 -0.00000 0.00000 0.00000 0.00000 0.00989 D77 -3.13014 0.00000 0.00002 0.00000 0.00002 -3.13011 D78 -3.13869 0.00000 -0.00000 0.00000 -0.00000 -3.13870 D79 0.00446 0.00000 0.00002 0.00000 0.00002 0.00448 D80 1.11238 -0.00002 -0.00015 0.00000 -0.00015 1.11222 D81 -3.05104 -0.00001 -0.00014 0.00000 -0.00014 -3.05117 D82 -1.02626 -0.00001 -0.00013 0.00000 -0.00013 -1.02640 D83 -2.03053 -0.00002 -0.00030 0.00000 -0.00030 -2.03083 D84 0.08924 -0.00000 -0.00029 0.00000 -0.00029 0.08895 D85 2.11402 -0.00000 -0.00028 0.00000 -0.00028 2.11373 D86 2.90074 -0.00000 -0.00003 0.00000 -0.00003 2.90070 D87 -0.22110 -0.00001 -0.00007 0.00000 -0.00007 -0.22117 D88 -0.23947 -0.00001 0.00012 0.00000 0.00012 -0.23935 D89 2.92187 -0.00001 0.00009 0.00000 0.00009 2.92197 D90 -2.07657 0.00001 -0.00017 0.00000 -0.00017 -2.07675 D91 1.11039 0.00001 -0.00015 0.00000 -0.00015 1.11024 D92 2.10042 -0.00001 -0.00019 0.00000 -0.00019 2.10023 D93 -0.99580 -0.00000 -0.00017 0.00000 -0.00017 -0.99596 D94 0.05529 -0.00001 -0.00018 0.00000 -0.00018 0.05511 D95 -3.04093 -0.00001 -0.00016 0.00000 -0.00016 -3.04109 D96 -3.09844 -0.00000 0.00002 0.00000 0.00002 -3.09842 D97 0.03880 -0.00000 0.00002 0.00000 0.00002 0.03882 D98 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 3.13590 -0.00000 -0.00000 0.00000 -0.00000 3.13590 D100 3.09984 0.00000 -0.00002 0.00000 -0.00002 3.09982 D101 -0.04033 -0.00000 -0.00003 0.00000 -0.00003 -0.04036 D102 0.00297 0.00000 -0.00000 0.00000 -0.00000 0.00297 D103 -3.13720 -0.00000 -0.00000 0.00000 -0.00000 -3.13721 D104 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D105 -3.14034 0.00000 0.00001 0.00000 0.00001 -3.14033 D106 -3.13809 0.00000 -0.00000 0.00000 -0.00000 -3.13809 D107 0.00560 0.00000 0.00001 0.00000 0.00001 0.00560 D108 0.00143 0.00000 0.00001 0.00000 0.00001 0.00143 D109 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14044 D110 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D111 -0.00094 -0.00000 -0.00001 0.00000 -0.00001 -0.00095 D112 0.00019 -0.00000 -0.00001 0.00000 -0.00001 0.00018 D113 3.13786 -0.00000 0.00000 0.00000 0.00000 3.13787 D114 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D115 -0.00346 0.00000 0.00001 0.00000 0.00001 -0.00345 D116 -0.00242 0.00000 0.00001 0.00000 0.00001 -0.00241 D117 3.13776 0.00000 0.00001 0.00000 0.00001 3.13777 D118 -3.14010 -0.00000 -0.00001 0.00000 -0.00001 -3.14010 D119 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D120 2.22290 -0.00001 -0.00017 0.00000 -0.00017 2.22273 D121 -1.02135 -0.00001 -0.00016 0.00000 -0.00016 -1.02151 D122 -0.93784 -0.00000 -0.00014 0.00000 -0.00014 -0.93798 D123 2.10110 -0.00000 -0.00013 0.00000 -0.00013 2.10097 D124 3.06546 0.00000 0.00001 0.00000 0.00001 3.06547 D125 -0.07880 0.00000 0.00001 0.00000 0.00001 -0.07879 D126 0.02416 0.00000 0.00001 0.00000 0.00001 0.02417 D127 -3.12010 0.00000 -0.00000 0.00000 -0.00000 -3.12010 D128 -3.04148 -0.00000 -0.00002 0.00000 -0.00002 -3.04150 D129 0.08570 -0.00000 -0.00002 0.00000 -0.00002 0.08567 D130 -0.00351 -0.00000 -0.00001 0.00000 -0.00001 -0.00352 D131 3.12366 -0.00000 -0.00001 0.00000 -0.00001 3.12365 D132 -0.02550 -0.00000 0.00000 0.00000 0.00000 -0.02550 D133 3.12398 -0.00000 -0.00001 0.00000 -0.00001 3.12397 D134 3.11877 0.00000 0.00001 0.00000 0.00001 3.11878 D135 -0.01493 -0.00000 -0.00000 0.00000 -0.00000 -0.01493 D136 0.00606 -0.00000 -0.00001 0.00000 -0.00001 0.00605 D137 -3.13130 0.00000 -0.00000 0.00000 -0.00000 -3.13130 D138 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D139 0.00238 0.00000 0.00001 0.00000 0.00001 0.00239 D140 0.01459 0.00000 0.00001 0.00000 0.00001 0.01459 D141 -3.12817 0.00000 0.00002 0.00000 0.00002 -3.12815 D142 -3.13124 -0.00000 0.00000 0.00000 0.00000 -3.13124 D143 0.00919 0.00000 0.00001 0.00000 0.00001 0.00920 D144 -0.01583 0.00000 0.00000 0.00000 0.00000 -0.01583 D145 3.14012 0.00000 0.00001 0.00000 0.00001 3.14012 D146 3.12692 -0.00000 -0.00001 0.00000 -0.00001 3.12691 D147 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002737 0.001800 NO RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-3.897306D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933842 0.005094 2.058244 2 6 0 -3.516009 1.391727 1.747978 3 1 0 -3.929610 1.426902 0.741283 4 1 0 -4.311513 1.623002 2.459769 5 1 0 -2.744993 2.159933 1.834542 6 6 0 -2.340629 0.000108 3.472933 7 1 0 -1.909984 -0.974584 3.715749 8 1 0 -1.560738 0.758549 3.573838 9 1 0 -3.121436 0.215772 4.203549 10 6 0 -4.020714 -1.076411 1.948941 11 1 0 -3.612874 -2.058872 2.197484 12 1 0 -4.831187 -0.859163 2.648284 13 1 0 -4.434718 -1.113998 0.941957 14 7 0 -1.807994 -0.299353 1.139310 15 6 0 -1.862166 -0.369892 -0.198592 16 6 0 -0.549084 -0.750546 -0.936237 17 6 0 -0.326103 -2.261386 -1.042333 18 6 0 -1.188898 -3.192269 -0.466818 19 6 0 -0.980748 -4.558731 -0.642238 20 6 0 0.093981 -5.014297 -1.396857 21 6 0 0.956995 -4.091650 -1.983258 22 6 0 0.743704 -2.729205 -1.811204 23 1 0 1.418447 -2.024826 -2.283211 24 1 0 1.794016 -4.432389 -2.581104 25 1 0 0.257351 -6.076882 -1.530708 26 1 0 -1.661233 -5.265479 -0.182307 27 1 0 -2.029436 -2.862658 0.129495 28 7 0 0.677435 -0.014834 -0.534273 29 6 0 1.084810 1.082785 -1.434910 30 6 0 0.085398 2.219859 -1.520024 31 6 0 -0.508992 2.544479 -2.739057 32 6 0 -1.389322 3.619751 -2.837682 33 6 0 -1.684638 4.382063 -1.712943 34 6 0 -1.094817 4.065604 -0.490425 35 6 0 -0.215622 2.993501 -0.395987 36 1 0 0.240337 2.758256 0.559066 37 1 0 -1.318282 4.657992 0.388860 38 1 0 -2.369652 5.218301 -1.785894 39 1 0 -1.843682 3.858126 -3.791986 40 1 0 -0.280148 1.955711 -3.620663 41 1 0 2.034774 1.469053 -1.077822 42 1 0 1.255187 0.672925 -2.432822 43 6 0 1.359130 -0.353818 0.592430 44 6 0 2.745282 0.179894 0.819802 45 6 0 3.021620 0.825215 2.027069 46 6 0 4.313125 1.252188 2.312759 47 6 0 5.344413 1.010954 1.408392 48 6 0 5.078209 0.347624 0.214081 49 6 0 3.781876 -0.058845 -0.085029 50 1 0 3.582683 -0.573334 -1.017213 51 1 0 5.879015 0.146508 -0.487030 52 1 0 6.352691 1.335404 1.635637 53 1 0 4.516055 1.766560 3.244233 54 1 0 2.222362 0.993075 2.738362 55 8 0 0.873919 -1.115689 1.438992 56 1 0 -0.749556 -0.401450 -1.948706 57 8 0 -2.872327 -0.179678 -0.878124 58 1 0 -0.924465 -0.592960 1.550930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558655 0.1451229 0.1099028 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8924088639 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000027 0.000013 -0.000044 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47592867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3742 84. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-13 for 3175 3139. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99975711 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001967 -0.000001705 0.000001342 2 6 0.000004374 -0.000008239 -0.000001207 3 1 0.000000849 -0.000000095 0.000003190 4 1 -0.000002211 -0.000001323 -0.000000361 5 1 -0.000002856 -0.000001675 0.000001654 6 6 -0.000003816 0.000000240 -0.000002839 7 1 -0.000001604 -0.000000324 0.000000852 8 1 0.000000308 -0.000001245 0.000002388 9 1 -0.000001454 0.000000010 0.000001973 10 6 0.000002050 0.000003221 -0.000000236 11 1 0.000000075 -0.000000695 0.000002498 12 1 -0.000000819 0.000002666 0.000002844 13 1 0.000000407 -0.000000058 0.000003769 14 7 -0.000000227 0.000008299 0.000006100 15 6 -0.000009160 -0.000010413 -0.000007336 16 6 -0.000010722 -0.000005247 -0.000000271 17 6 0.000005134 -0.000000882 -0.000007176 18 6 0.000002469 0.000000909 0.000009569 19 6 -0.000000050 0.000004202 -0.000001761 20 6 0.000001943 -0.000002630 -0.000001142 21 6 0.000000530 0.000004411 -0.000005120 22 6 -0.000001773 -0.000004609 0.000006329 23 1 0.000006754 0.000000577 -0.000001729 24 1 0.000000851 0.000000145 -0.000001027 25 1 -0.000001374 0.000003658 -0.000001561 26 1 -0.000000308 0.000001900 -0.000000616 27 1 -0.000002477 -0.000000212 0.000005225 28 7 0.000031929 0.000018940 0.000020158 29 6 -0.000013459 0.000010204 0.000017387 30 6 0.000020033 -0.000000774 -0.000013722 31 6 -0.000008248 -0.000003735 -0.000003739 32 6 -0.000004968 0.000000968 0.000004133 33 6 0.000006612 0.000002866 -0.000006658 34 6 0.000000621 -0.000014179 -0.000006132 35 6 -0.000000178 0.000000358 0.000005068 36 1 -0.000002022 0.000001292 -0.000000624 37 1 -0.000002655 0.000000070 -0.000001157 38 1 -0.000000443 -0.000002485 0.000002055 39 1 0.000001533 -0.000000671 0.000000414 40 1 0.000000955 -0.000003984 -0.000002557 41 1 0.000007417 0.000002245 -0.000001019 42 1 0.000004340 -0.000000312 -0.000005698 43 6 -0.000007072 0.000002623 -0.000010113 44 6 -0.000009892 0.000009866 -0.000013316 45 6 -0.000009278 -0.000007187 0.000001008 46 6 -0.000004819 0.000007573 -0.000000747 47 6 -0.000001745 -0.000002418 0.000000760 48 6 0.000008439 0.000000574 -0.000000122 49 6 -0.000005791 -0.000012909 -0.000005980 50 1 -0.000003542 -0.000000131 -0.000001290 51 1 0.000000670 0.000000098 -0.000004285 52 1 0.000000865 -0.000002235 -0.000002985 53 1 0.000000391 -0.000000524 0.000000173 54 1 0.000002272 -0.000006333 -0.000002383 55 8 -0.000003309 -0.000003679 0.000006063 56 1 0.000001982 -0.000000349 0.000004731 57 8 0.000005451 0.000011818 0.000006157 58 1 -0.000001016 0.000001524 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031929 RMS 0.000005985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042206 RMS 0.000006158 Search for a local minimum. Step number 78 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= 2.49D-08 DEPred=-3.90D-08 R=-6.40D-01 Trust test=-6.40D-01 RLast= 1.70D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 1 -1 -1 0 1 -1 1 -1 1 0 1 1 1 -1 0 -1 ITU= -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00073 0.00182 0.00269 0.00313 0.00339 Eigenvalues --- 0.00364 0.00401 0.00631 0.00963 0.01100 Eigenvalues --- 0.01457 0.01706 0.01743 0.01850 0.02088 Eigenvalues --- 0.02131 0.02210 0.02232 0.02263 0.02275 Eigenvalues --- 0.02284 0.02286 0.02294 0.02298 0.02301 Eigenvalues --- 0.02303 0.02306 0.02307 0.02308 0.02311 Eigenvalues --- 0.02312 0.02317 0.02327 0.02332 0.02361 Eigenvalues --- 0.02385 0.02411 0.02433 0.02632 0.03407 Eigenvalues --- 0.04355 0.04642 0.04764 0.05459 0.05505 Eigenvalues --- 0.05537 0.05551 0.05616 0.05679 0.05686 Eigenvalues --- 0.05697 0.06063 0.06536 0.06592 0.06693 Eigenvalues --- 0.06859 0.08398 0.10357 0.13202 0.14433 Eigenvalues --- 0.15270 0.15402 0.15598 0.15730 0.15863 Eigenvalues --- 0.15941 0.15962 0.15971 0.15993 0.15994 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16003 Eigenvalues --- 0.16010 0.16014 0.16023 0.16028 0.16032 Eigenvalues --- 0.16072 0.16092 0.16142 0.16225 0.16352 Eigenvalues --- 0.16774 0.18943 0.21287 0.21551 0.21921 Eigenvalues --- 0.21986 0.22014 0.22033 0.22123 0.22388 Eigenvalues --- 0.22883 0.23095 0.23458 0.23624 0.24284 Eigenvalues --- 0.24456 0.25524 0.26100 0.26972 0.28793 Eigenvalues --- 0.29020 0.29442 0.29608 0.29897 0.30881 Eigenvalues --- 0.31501 0.32165 0.32924 0.34012 0.34300 Eigenvalues --- 0.34880 0.35033 0.35055 0.35062 0.35115 Eigenvalues --- 0.35146 0.35185 0.35215 0.35313 0.35440 Eigenvalues --- 0.35808 0.35909 0.35961 0.35962 0.35977 Eigenvalues --- 0.35980 0.35995 0.36005 0.36011 0.36012 Eigenvalues --- 0.36031 0.36103 0.36135 0.36342 0.36612 Eigenvalues --- 0.37507 0.39220 0.40062 0.41657 0.42937 Eigenvalues --- 0.43611 0.43687 0.43802 0.43939 0.44191 Eigenvalues --- 0.44884 0.45368 0.47156 0.47551 0.48105 Eigenvalues --- 0.48194 0.48300 0.48410 0.48470 0.48525 Eigenvalues --- 0.48816 0.49635 0.50826 0.59180 0.67815 Eigenvalues --- 0.77788 0.92707 0.95120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.05629280D-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 EnCoef did 40 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00112 0.00600 0.65604 0.00049 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.33634 Iteration 1 RMS(Cart)= 0.00850237 RMS(Int)= 0.00002490 Iteration 2 RMS(Cart)= 0.00004239 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 -0.00000 0.00006 0.00000 0.00006 2.90184 R2 2.89891 0.00001 0.00008 0.00000 0.00008 2.89899 R3 2.90483 0.00000 -0.00000 0.00000 -0.00000 2.90483 R4 2.80588 -0.00001 0.00011 0.00000 0.00011 2.80599 R5 2.05775 0.00000 -0.00003 0.00000 -0.00003 2.05772 R6 2.06401 -0.00000 0.00006 0.00000 0.00006 2.06407 R7 2.06327 0.00000 -0.00001 0.00000 -0.00001 2.06326 R8 2.06529 0.00000 0.00002 0.00000 0.00002 2.06531 R9 2.06460 0.00000 0.00003 0.00000 0.00003 2.06464 R10 2.06142 0.00000 0.00002 0.00000 0.00002 2.06144 R11 2.06434 -0.00000 -0.00001 0.00000 -0.00001 2.06433 R12 2.06417 0.00000 0.00002 0.00000 0.00002 2.06419 R13 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R14 2.53385 0.00000 -0.00011 0.00000 -0.00011 2.53373 R15 1.92368 0.00000 0.00014 0.00000 0.00014 1.92382 R16 2.93559 0.00001 0.00006 0.00000 0.00006 2.93565 R17 2.32856 0.00001 0.00031 0.00000 0.00031 2.32887 R18 2.89296 0.00000 -0.00018 0.00000 -0.00018 2.89278 R19 2.80750 -0.00001 0.00028 0.00000 0.00028 2.80778 R20 2.05898 0.00000 0.00003 0.00000 0.00003 2.05901 R21 2.63356 -0.00001 -0.00022 0.00000 -0.00022 2.63334 R22 2.64190 0.00001 0.00015 0.00000 0.00015 2.64205 R23 2.63298 0.00001 0.00010 0.00000 0.00010 2.63308 R24 2.04470 0.00000 0.00006 0.00000 0.00006 2.04476 R25 2.62667 0.00000 -0.00003 0.00000 -0.00003 2.62665 R26 2.04762 0.00000 0.00001 0.00000 0.00001 2.04763 R27 2.63204 0.00000 0.00008 0.00000 0.00008 2.63212 R28 2.04727 0.00000 0.00001 0.00000 0.00001 2.04729 R29 2.62621 0.00001 -0.00000 0.00000 -0.00000 2.62621 R30 2.04765 0.00000 0.00002 0.00000 0.00002 2.04768 R31 2.04773 0.00000 -0.00013 0.00000 -0.00013 2.04760 R32 2.79134 -0.00001 -0.00057 0.00000 -0.00057 2.79077 R33 2.56966 0.00004 0.00018 0.00000 0.00018 2.56984 R34 2.86529 -0.00002 -0.00027 0.00000 -0.00027 2.86502 R35 2.05202 -0.00001 0.00003 0.00000 0.00003 2.05205 R36 2.06391 0.00001 0.00004 0.00000 0.00004 2.06395 R37 2.63528 -0.00001 -0.00009 0.00000 -0.00009 2.63520 R38 2.64061 -0.00000 -0.00022 0.00000 -0.00022 2.64039 R39 2.63271 0.00000 -0.00014 0.00000 -0.00014 2.63257 R40 2.04950 0.00000 0.00003 0.00000 0.00003 2.04953 R41 2.62758 -0.00000 0.00004 0.00000 0.00004 2.62762 R42 2.04751 0.00000 0.00003 0.00000 0.00003 2.04754 R43 2.63384 0.00000 -0.00017 0.00000 -0.00017 2.63367 R44 2.04742 0.00000 0.00002 0.00000 0.00002 2.04744 R45 2.62618 -0.00001 -0.00009 0.00000 -0.00009 2.62609 R46 2.04754 0.00000 0.00003 0.00000 0.00003 2.04758 R47 2.04873 0.00000 0.00013 0.00000 0.00013 2.04886 R48 2.83960 0.00002 0.00016 0.00000 0.00016 2.83976 R49 2.33941 -0.00001 0.00027 0.00000 0.00027 2.33967 R50 2.63906 0.00001 0.00034 0.00000 0.00034 2.63940 R51 2.63902 0.00001 0.00005 0.00000 0.00005 2.63907 R52 2.62659 -0.00000 -0.00010 0.00000 -0.00010 2.62649 R53 2.04661 -0.00001 -0.00016 0.00000 -0.00016 2.04645 R54 2.63183 0.00000 0.00008 0.00000 0.00008 2.63191 R55 2.04702 0.00000 0.00001 0.00000 0.00001 2.04703 R56 2.63022 0.00000 0.00004 0.00000 0.00004 2.63026 R57 2.04714 0.00000 0.00002 0.00000 0.00002 2.04715 R58 2.62880 -0.00000 -0.00004 0.00000 -0.00004 2.62876 R59 2.04693 0.00000 0.00002 0.00000 0.00002 2.04694 R60 2.04697 -0.00000 -0.00008 0.00000 -0.00008 2.04689 A1 1.91333 0.00000 0.00004 0.00000 0.00004 1.91337 A2 1.93147 0.00000 -0.00002 0.00000 -0.00002 1.93145 A3 1.92578 -0.00000 -0.00017 0.00000 -0.00017 1.92561 A4 1.91421 0.00000 0.00020 0.00000 0.00020 1.91441 A5 1.85132 -0.00000 -0.00009 0.00000 -0.00009 1.85123 A6 1.92608 0.00000 0.00005 0.00000 0.00005 1.92613 A7 1.93903 0.00000 0.00027 0.00000 0.00027 1.93930 A8 1.91310 -0.00000 -0.00006 0.00000 -0.00006 1.91304 A9 1.93009 -0.00000 0.00001 0.00000 0.00001 1.93009 A10 1.89547 0.00000 -0.00011 0.00000 -0.00011 1.89536 A11 1.89525 -0.00000 0.00008 0.00000 0.00008 1.89533 A12 1.88985 0.00000 -0.00020 0.00000 -0.00020 1.88965 A13 1.93924 0.00000 -0.00009 0.00000 -0.00009 1.93914 A14 1.93794 -0.00000 0.00002 0.00000 0.00002 1.93797 A15 1.91795 0.00000 0.00010 0.00000 0.00010 1.91805 A16 1.89369 0.00000 -0.00002 0.00000 -0.00002 1.89367 A17 1.88552 -0.00000 -0.00003 0.00000 -0.00003 1.88550 A18 1.88793 0.00000 0.00002 0.00000 0.00002 1.88794 A19 1.93115 -0.00000 -0.00003 0.00000 -0.00003 1.93113 A20 1.91683 0.00000 -0.00009 0.00000 -0.00009 1.91674 A21 1.93767 -0.00000 -0.00015 0.00000 -0.00015 1.93752 A22 1.88622 0.00000 0.00014 0.00000 0.00014 1.88636 A23 1.89774 0.00000 0.00006 0.00000 0.00006 1.89781 A24 1.89303 0.00000 0.00008 0.00000 0.00008 1.89311 A25 2.21140 0.00000 0.00018 0.00000 0.00019 2.21159 A26 2.05668 -0.00000 0.00051 0.00000 0.00051 2.05719 A27 2.00794 -0.00000 -0.00034 0.00000 -0.00034 2.00760 A28 2.04041 -0.00000 0.00001 0.00000 0.00001 2.04041 A29 2.18371 -0.00001 0.00004 0.00000 0.00004 2.18375 A30 2.05885 0.00001 -0.00005 0.00000 -0.00005 2.05880 A31 1.97997 0.00001 0.00053 0.00000 0.00053 1.98050 A32 2.03533 -0.00002 -0.00100 0.00000 -0.00100 2.03434 A33 1.77952 0.00000 0.00006 0.00000 0.00006 1.77958 A34 1.96842 0.00001 0.00001 0.00000 0.00001 1.96843 A35 1.85314 -0.00001 0.00097 0.00000 0.00097 1.85411 A36 1.81796 -0.00000 -0.00044 0.00000 -0.00044 1.81752 A37 2.14173 -0.00001 -0.00082 0.00000 -0.00082 2.14091 A38 2.07124 0.00001 0.00080 0.00000 0.00080 2.07204 A39 2.06843 0.00000 -0.00005 0.00000 -0.00005 2.06838 A40 2.10669 -0.00000 0.00009 0.00000 0.00009 2.10677 A41 2.10024 -0.00000 -0.00008 0.00000 -0.00008 2.10016 A42 2.07624 0.00001 -0.00001 0.00000 -0.00001 2.07623 A43 2.10052 -0.00000 0.00001 0.00000 0.00001 2.10053 A44 2.08566 0.00000 0.00001 0.00000 0.00001 2.08568 A45 2.09699 -0.00000 -0.00002 0.00000 -0.00002 2.09697 A46 2.08351 -0.00000 -0.00008 0.00000 -0.00008 2.08343 A47 2.10033 -0.00000 -0.00006 0.00000 -0.00006 2.10027 A48 2.09933 0.00000 0.00014 0.00000 0.00014 2.09948 A49 2.09694 0.00000 0.00004 0.00000 0.00004 2.09699 A50 2.09742 0.00000 0.00011 0.00000 0.00011 2.09753 A51 2.08880 -0.00000 -0.00015 0.00000 -0.00015 2.08865 A52 2.11016 -0.00000 -0.00001 0.00000 -0.00001 2.11015 A53 2.09270 0.00000 0.00010 0.00000 0.00010 2.09280 A54 2.08033 -0.00000 -0.00010 0.00000 -0.00010 2.08024 A55 2.01606 -0.00003 -0.00081 0.00000 -0.00081 2.01525 A56 2.11134 -0.00000 -0.00030 0.00000 -0.00030 2.11104 A57 2.15578 0.00003 0.00111 0.00000 0.00111 2.15689 A58 1.99292 -0.00000 -0.00074 0.00000 -0.00074 1.99218 A59 1.88083 0.00000 0.00015 0.00000 0.00015 1.88098 A60 1.89787 -0.00000 0.00047 0.00000 0.00047 1.89834 A61 1.90533 0.00001 0.00009 0.00000 0.00009 1.90542 A62 1.91024 -0.00001 0.00016 0.00000 0.00016 1.91039 A63 1.87285 -0.00000 -0.00010 0.00000 -0.00010 1.87275 A64 2.09969 -0.00000 0.00011 0.00000 0.00011 2.09981 A65 2.10835 -0.00000 -0.00034 0.00000 -0.00034 2.10801 A66 2.07427 0.00000 0.00020 0.00000 0.00020 2.07447 A67 2.10700 -0.00000 -0.00015 0.00000 -0.00015 2.10685 A68 2.08780 -0.00000 -0.00027 0.00000 -0.00027 2.08753 A69 2.08838 0.00000 0.00042 0.00000 0.00042 2.08880 A70 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A71 2.09109 0.00000 0.00039 0.00000 0.00039 2.09148 A72 2.09759 0.00000 -0.00039 0.00000 -0.00039 2.09721 A73 2.08881 -0.00000 0.00005 0.00000 0.00005 2.08885 A74 2.09783 0.00000 -0.00027 0.00000 -0.00027 2.09756 A75 2.09655 -0.00000 0.00022 0.00000 0.00022 2.09677 A76 2.09728 0.00000 -0.00003 0.00000 -0.00003 2.09724 A77 2.09484 0.00000 0.00025 0.00000 0.00025 2.09509 A78 2.09106 -0.00000 -0.00021 0.00000 -0.00021 2.09085 A79 2.10451 -0.00000 -0.00007 0.00000 -0.00007 2.10445 A80 2.09196 0.00000 -0.00007 0.00000 -0.00007 2.09189 A81 2.08671 -0.00000 0.00014 0.00000 0.00014 2.08685 A82 2.09357 0.00004 0.00128 0.00000 0.00128 2.09485 A83 2.12180 -0.00002 -0.00025 0.00000 -0.00025 2.12155 A84 2.06766 -0.00003 -0.00102 0.00000 -0.00102 2.06664 A85 2.06856 0.00000 -0.00038 0.00000 -0.00038 2.06819 A86 2.12465 0.00001 0.00070 0.00000 0.00070 2.12535 A87 2.08545 -0.00001 -0.00035 0.00000 -0.00035 2.08510 A88 2.09844 0.00001 0.00027 0.00000 0.00027 2.09871 A89 2.08674 -0.00000 -0.00034 0.00000 -0.00034 2.08639 A90 2.09801 -0.00000 0.00007 0.00000 0.00007 2.09808 A91 2.09598 -0.00000 -0.00009 0.00000 -0.00009 2.09589 A92 2.09057 0.00000 0.00007 0.00000 0.00007 2.09064 A93 2.09660 0.00000 0.00003 0.00000 0.00003 2.09663 A94 2.09223 -0.00000 -0.00006 0.00000 -0.00006 2.09217 A95 2.09569 0.00000 0.00013 0.00000 0.00013 2.09581 A96 2.09526 -0.00000 -0.00007 0.00000 -0.00007 2.09520 A97 2.09669 0.00000 0.00009 0.00000 0.00009 2.09678 A98 2.09727 -0.00000 -0.00007 0.00000 -0.00007 2.09720 A99 2.08922 -0.00000 -0.00002 0.00000 -0.00002 2.08921 A100 2.09722 0.00000 0.00013 0.00000 0.00013 2.09735 A101 2.09704 -0.00000 0.00029 0.00000 0.00029 2.09732 A102 2.08884 -0.00000 -0.00043 0.00000 -0.00043 2.08842 D1 3.12520 -0.00000 0.00182 0.00000 0.00182 3.12702 D2 -1.06305 -0.00000 0.00182 0.00000 0.00182 -1.06123 D3 1.01931 -0.00000 0.00154 0.00000 0.00154 1.02085 D4 -1.04437 0.00000 0.00208 0.00000 0.00208 -1.04229 D5 1.05057 0.00000 0.00207 0.00000 0.00207 1.05264 D6 3.13293 -0.00000 0.00179 0.00000 0.00179 3.13472 D7 1.09249 0.00000 0.00201 0.00000 0.00201 1.09449 D8 -3.09576 0.00000 0.00201 0.00000 0.00201 -3.09376 D9 -1.01340 -0.00000 0.00172 0.00000 0.00172 -1.01168 D10 -3.13198 0.00000 0.00179 0.00000 0.00179 -3.13019 D11 -1.02262 0.00000 0.00172 0.00000 0.00172 -1.02090 D12 1.06538 0.00000 0.00182 0.00000 0.00182 1.06720 D13 1.02720 0.00000 0.00167 0.00000 0.00167 1.02887 D14 3.13657 0.00000 0.00160 0.00000 0.00160 3.13816 D15 -1.05862 0.00000 0.00170 0.00000 0.00170 -1.05692 D16 -1.05280 -0.00000 0.00156 0.00000 0.00156 -1.05124 D17 1.05656 -0.00000 0.00149 0.00000 0.00149 1.05805 D18 -3.13862 -0.00000 0.00159 0.00000 0.00159 -3.13704 D19 -3.11341 -0.00000 0.00066 0.00000 0.00066 -3.11275 D20 -1.03253 -0.00000 0.00076 0.00000 0.00076 -1.03177 D21 1.06093 -0.00000 0.00070 0.00000 0.00070 1.06163 D22 -1.00032 -0.00000 0.00082 0.00000 0.00082 -0.99950 D23 1.08056 0.00000 0.00092 0.00000 0.00092 1.08149 D24 -3.10916 -0.00000 0.00086 0.00000 0.00086 -3.10830 D25 1.03309 0.00000 0.00086 0.00000 0.00086 1.03395 D26 3.11397 0.00000 0.00096 0.00000 0.00096 3.11493 D27 -1.07575 0.00000 0.00090 0.00000 0.00090 -1.07486 D28 -1.04522 -0.00000 -0.00058 0.00000 -0.00058 -1.04580 D29 2.23162 -0.00000 -0.00391 0.00000 -0.00391 2.22771 D30 -3.11620 -0.00000 -0.00048 0.00000 -0.00048 -3.11668 D31 0.16064 -0.00000 -0.00381 0.00000 -0.00381 0.15683 D32 1.09479 -0.00000 -0.00069 0.00000 -0.00069 1.09411 D33 -1.91155 -0.00000 -0.00402 0.00000 -0.00401 -1.91556 D34 -3.10910 -0.00001 -0.00133 0.00000 -0.00133 -3.11043 D35 0.00943 -0.00001 -0.00136 0.00000 -0.00136 0.00807 D36 -0.09950 -0.00001 0.00197 0.00000 0.00197 -0.09753 D37 3.01903 -0.00001 0.00194 0.00000 0.00194 3.02098 D38 1.49143 -0.00000 -0.00578 0.00000 -0.00578 1.48566 D39 -0.84003 -0.00001 -0.00531 0.00000 -0.00531 -0.84534 D40 -2.80697 -0.00000 -0.00438 0.00000 -0.00438 -2.81135 D41 -1.62880 -0.00000 -0.00575 0.00000 -0.00575 -1.63455 D42 2.32292 -0.00001 -0.00529 0.00000 -0.00529 2.31763 D43 0.35598 -0.00000 -0.00436 0.00000 -0.00436 0.35162 D44 -0.05583 0.00000 0.01445 0.00000 0.01445 -0.04138 D45 3.02069 0.00000 0.01317 0.00000 0.01317 3.03385 D46 2.30699 -0.00001 0.01351 0.00000 0.01351 2.32050 D47 -0.89969 -0.00001 0.01223 0.00000 0.01223 -0.88746 D48 -1.99593 -0.00000 0.01356 0.00000 0.01356 -1.98236 D49 1.08059 -0.00000 0.01228 0.00000 0.01228 1.09286 D50 -1.75477 -0.00001 -0.00012 0.00000 -0.00012 -1.75489 D51 1.38825 -0.00001 0.00049 0.00000 0.00049 1.38874 D52 2.19180 -0.00001 0.00011 0.00000 0.00011 2.19190 D53 -0.94837 -0.00001 0.00072 0.00000 0.00072 -0.94766 D54 0.19017 -0.00001 -0.00079 0.00000 -0.00079 0.18938 D55 -2.94999 -0.00001 -0.00018 0.00000 -0.00018 -2.95018 D56 3.08865 0.00000 -0.00087 0.00000 -0.00087 3.08778 D57 -0.05930 -0.00000 -0.00071 0.00000 -0.00071 -0.06001 D58 0.01204 0.00000 0.00039 0.00000 0.00039 0.01242 D59 -3.13591 -0.00000 0.00054 0.00000 0.00054 -3.13537 D60 -3.09607 -0.00000 0.00107 0.00000 0.00107 -3.09499 D61 0.04393 -0.00000 0.00131 0.00000 0.00131 0.04524 D62 -0.01679 -0.00000 -0.00019 0.00000 -0.00019 -0.01698 D63 3.12321 -0.00000 0.00005 0.00000 0.00005 3.12325 D64 -0.00041 -0.00000 -0.00032 0.00000 -0.00032 -0.00074 D65 3.13689 -0.00000 -0.00028 0.00000 -0.00028 3.13661 D66 -3.13574 0.00000 -0.00048 0.00000 -0.00048 -3.13622 D67 0.00157 0.00000 -0.00044 0.00000 -0.00044 0.00113 D68 -0.00673 -0.00000 0.00006 0.00000 0.00006 -0.00667 D69 3.13842 -0.00000 -0.00015 0.00000 -0.00015 3.13828 D70 3.13917 -0.00000 0.00002 0.00000 0.00002 3.13919 D71 0.00115 0.00000 -0.00019 0.00000 -0.00019 0.00096 D72 0.00203 0.00000 0.00013 0.00000 0.00014 0.00217 D73 -3.13253 0.00000 -0.00021 0.00000 -0.00021 -3.13274 D74 3.14007 0.00000 0.00034 0.00000 0.00034 3.14041 D75 0.00550 0.00000 -0.00000 0.00000 -0.00000 0.00550 D76 0.00989 0.00000 -0.00007 0.00000 -0.00007 0.00982 D77 -3.13011 0.00000 -0.00030 0.00000 -0.00030 -3.13042 D78 -3.13870 -0.00000 0.00028 0.00000 0.00028 -3.13842 D79 0.00448 0.00000 0.00004 0.00000 0.00004 0.00453 D80 1.11222 -0.00002 -0.00048 0.00000 -0.00048 1.11174 D81 -3.05117 -0.00000 -0.00073 0.00000 -0.00073 -3.05191 D82 -1.02640 -0.00000 -0.00053 0.00000 -0.00053 -1.02692 D83 -2.03083 -0.00001 -0.00111 0.00000 -0.00111 -2.03194 D84 0.08895 -0.00000 -0.00136 0.00000 -0.00136 0.08759 D85 2.11373 -0.00000 -0.00115 0.00000 -0.00115 2.11258 D86 2.90070 -0.00000 0.00014 0.00000 0.00014 2.90084 D87 -0.22117 -0.00001 -0.00071 0.00000 -0.00071 -0.22188 D88 -0.23935 -0.00000 0.00080 0.00000 0.00080 -0.23855 D89 2.92197 -0.00001 -0.00005 0.00000 -0.00005 2.92192 D90 -2.07675 0.00000 -0.00333 0.00000 -0.00333 -2.08008 D91 1.11024 0.00000 -0.00280 0.00000 -0.00280 1.10744 D92 2.10023 -0.00000 -0.00309 0.00000 -0.00309 2.09714 D93 -0.99596 -0.00000 -0.00257 0.00000 -0.00257 -0.99853 D94 0.05511 -0.00000 -0.00311 0.00000 -0.00311 0.05199 D95 -3.04109 -0.00000 -0.00259 0.00000 -0.00259 -3.04367 D96 -3.09842 -0.00000 0.00099 0.00000 0.00099 -3.09743 D97 0.03882 -0.00000 0.00156 0.00000 0.00156 0.04038 D98 -0.00135 -0.00000 0.00046 0.00000 0.00046 -0.00089 D99 3.13590 -0.00000 0.00102 0.00000 0.00102 3.13692 D100 3.09982 0.00000 -0.00094 0.00000 -0.00094 3.09888 D101 -0.04036 -0.00000 -0.00178 0.00000 -0.00178 -0.04214 D102 0.00297 0.00000 -0.00041 0.00000 -0.00041 0.00256 D103 -3.13721 -0.00000 -0.00126 0.00000 -0.00126 -3.13846 D104 -0.00084 0.00000 -0.00017 0.00000 -0.00017 -0.00101 D105 -3.14033 0.00000 -0.00020 0.00000 -0.00020 -3.14054 D106 -3.13809 0.00000 -0.00073 0.00000 -0.00073 -3.13882 D107 0.00560 0.00000 -0.00077 0.00000 -0.00077 0.00484 D108 0.00143 0.00000 -0.00017 0.00000 -0.00017 0.00126 D109 -3.14044 -0.00000 -0.00050 0.00000 -0.00050 -3.14093 D110 3.14092 0.00000 -0.00014 0.00000 -0.00014 3.14078 D111 -0.00095 -0.00000 -0.00046 0.00000 -0.00046 -0.00141 D112 0.00018 -0.00000 0.00022 0.00000 0.00022 0.00040 D113 3.13787 0.00000 0.00049 0.00000 0.00049 3.13835 D114 -3.14114 -0.00000 0.00054 0.00000 0.00054 -3.14059 D115 -0.00345 0.00000 0.00081 0.00000 0.00081 -0.00264 D116 -0.00241 0.00000 0.00008 0.00000 0.00008 -0.00233 D117 3.13777 0.00000 0.00092 0.00000 0.00092 3.13869 D118 -3.14010 -0.00000 -0.00019 0.00000 -0.00019 -3.14030 D119 0.00008 0.00000 0.00065 0.00000 0.00065 0.00073 D120 2.22273 -0.00000 -0.00180 0.00000 -0.00180 2.22093 D121 -1.02151 -0.00001 -0.00202 0.00000 -0.00202 -1.02353 D122 -0.93798 -0.00000 -0.00097 0.00000 -0.00097 -0.93895 D123 2.10097 -0.00000 -0.00119 0.00000 -0.00119 2.09978 D124 3.06547 0.00000 0.00001 0.00000 0.00001 3.06548 D125 -0.07879 0.00000 -0.00070 0.00000 -0.00070 -0.07950 D126 0.02417 0.00000 0.00016 0.00000 0.00016 0.02433 D127 -3.12010 0.00000 -0.00055 0.00000 -0.00055 -3.12065 D128 -3.04150 -0.00000 0.00050 0.00000 0.00050 -3.04100 D129 0.08567 -0.00000 -0.00018 0.00000 -0.00018 0.08549 D130 -0.00352 -0.00000 0.00028 0.00000 0.00028 -0.00324 D131 3.12365 -0.00000 -0.00041 0.00000 -0.00041 3.12324 D132 -0.02550 -0.00000 -0.00043 0.00000 -0.00043 -0.02593 D133 3.12397 -0.00000 -0.00042 0.00000 -0.00042 3.12355 D134 3.11878 0.00000 0.00029 0.00000 0.00029 3.11907 D135 -0.01493 -0.00000 0.00030 0.00000 0.00030 -0.01463 D136 0.00605 -0.00000 0.00026 0.00000 0.00026 0.00631 D137 -3.13130 0.00000 0.00031 0.00000 0.00031 -3.13099 D138 3.13974 0.00000 0.00025 0.00000 0.00025 3.13999 D139 0.00239 0.00000 0.00030 0.00000 0.00030 0.00268 D140 0.01459 0.00000 0.00017 0.00000 0.00017 0.01476 D141 -3.12815 0.00000 0.00021 0.00000 0.00021 -3.12794 D142 -3.13124 -0.00000 0.00013 0.00000 0.00013 -3.13112 D143 0.00920 0.00000 0.00017 0.00000 0.00017 0.00937 D144 -0.01583 0.00000 -0.00044 0.00000 -0.00044 -0.01627 D145 3.14012 0.00000 0.00023 0.00000 0.00023 3.14036 D146 3.12691 -0.00000 -0.00048 0.00000 -0.00048 3.12643 D147 -0.00033 -0.00000 0.00020 0.00000 0.00020 -0.00013 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.049220 0.001800 NO RMS Displacement 0.008501 0.001200 NO Predicted change in Energy=-2.627718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.929532 -0.004255 2.062972 2 6 0 -3.508040 1.385536 1.759917 3 1 0 -3.924147 1.426481 0.754493 4 1 0 -4.301001 1.616355 2.474733 5 1 0 -2.734417 2.150941 1.847967 6 6 0 -2.335045 -0.017805 3.477113 7 1 0 -1.905383 -0.994391 3.714039 8 1 0 -1.554081 0.739081 3.581527 9 1 0 -3.114880 0.194705 4.209706 10 6 0 -4.019515 -1.082149 1.949074 11 1 0 -3.614416 -2.066856 2.193159 12 1 0 -4.829236 -0.865561 2.649511 13 1 0 -4.433690 -1.113970 0.941955 14 7 0 -1.805195 -0.307149 1.141588 15 6 0 -1.860503 -0.371507 -0.196518 16 6 0 -0.548369 -0.750095 -0.936977 17 6 0 -0.322299 -2.260351 -1.043501 18 6 0 -1.191402 -3.192540 -0.479997 19 6 0 -0.981105 -4.558659 -0.655937 20 6 0 0.102023 -5.012529 -1.399463 21 6 0 0.971401 -4.088460 -1.974203 22 6 0 0.756108 -2.726414 -1.801488 23 1 0 1.436159 -2.021075 -2.264195 24 1 0 1.815258 -4.427677 -2.563262 25 1 0 0.267042 -6.074838 -1.533538 26 1 0 -1.666591 -5.266461 -0.205129 27 1 0 -2.038871 -2.864263 0.107237 28 7 0 0.677206 -0.011701 -0.536499 29 6 0 1.079944 1.086509 -1.438006 30 6 0 0.076532 2.219994 -1.521331 31 6 0 -0.518329 2.545145 -2.739940 32 6 0 -1.401529 3.618137 -2.836717 33 6 0 -1.699359 4.377373 -1.710536 34 6 0 -1.109352 4.060013 -0.488443 35 6 0 -0.227236 2.990215 -0.395831 36 1 0 0.228319 2.753551 0.559141 37 1 0 -1.334994 4.649616 0.392179 38 1 0 -2.386327 5.212110 -1.782441 39 1 0 -1.856377 3.857532 -3.790553 40 1 0 -0.287790 1.958095 -3.622271 41 1 0 2.029206 1.475968 -1.082478 42 1 0 1.250169 0.677195 -2.436193 43 6 0 1.361342 -0.350168 0.588994 44 6 0 2.746754 0.185615 0.816560 45 6 0 3.021433 0.831635 2.024042 46 6 0 4.311933 1.260819 2.310699 47 6 0 5.344390 1.020738 1.407292 48 6 0 5.080091 0.356639 0.212959 49 6 0 3.784593 -0.051575 -0.087293 50 1 0 3.587474 -0.566782 -1.019474 51 1 0 5.881846 0.156257 -0.487288 52 1 0 6.352070 1.346590 1.635227 53 1 0 4.513245 1.775976 3.242094 54 1 0 2.221207 0.998741 2.734296 55 8 0 0.878434 -1.113347 1.435904 56 1 0 -0.751066 -0.400350 -1.948795 57 8 0 -2.871130 -0.177189 -0.874488 58 1 0 -0.920824 -0.601899 1.550753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1559281 0.1450713 0.1099161 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.0592470038 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.77D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000388 -0.000388 -0.001059 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47688507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3902 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 4.83D-15 for 3923 3902. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99976693 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028930 -0.000060899 0.000007218 2 6 -0.000057709 0.000044248 0.000005076 3 1 0.000016569 -0.000023286 -0.000008433 4 1 0.000013262 -0.000001855 -0.000008524 5 1 0.000002995 -0.000001502 -0.000005965 6 6 0.000012890 0.000003578 -0.000013281 7 1 -0.000001575 0.000009351 0.000008205 8 1 0.000005786 0.000004966 -0.000006048 9 1 0.000005879 -0.000007207 0.000011070 10 6 -0.000017229 -0.000013735 0.000011469 11 1 0.000002683 0.000002648 -0.000000957 12 1 0.000002828 -0.000002878 -0.000008992 13 1 -0.000013022 0.000009862 -0.000002306 14 7 0.000024431 -0.000004384 -0.000019010 15 6 0.000192926 0.000133196 0.000078665 16 6 -0.000194333 -0.000072784 0.000061855 17 6 0.000077909 -0.000116253 0.000006692 18 6 -0.000022898 0.000089797 -0.000046636 19 6 0.000001550 -0.000001568 0.000008376 20 6 -0.000002473 -0.000001013 0.000008807 21 6 -0.000011010 0.000018351 0.000006322 22 6 0.000001197 0.000065017 -0.000001545 23 1 0.000009089 -0.000019648 0.000018489 24 1 0.000004658 0.000013101 -0.000008436 25 1 0.000002769 -0.000007583 0.000006533 26 1 0.000000681 0.000000437 0.000007882 27 1 0.000001655 -0.000001776 -0.000017696 28 7 0.000023030 0.000045117 -0.000230126 29 6 -0.000104586 -0.000090035 -0.000018024 30 6 -0.000002803 -0.000101342 0.000050467 31 6 0.000005998 -0.000014847 -0.000059863 32 6 0.000022096 0.000036866 0.000066816 33 6 0.000060492 -0.000030139 0.000047353 34 6 -0.000079252 0.000029098 -0.000005092 35 6 -0.000060736 0.000045346 -0.000017723 36 1 0.000033779 -0.000033083 0.000049277 37 1 0.000023034 -0.000003014 0.000016852 38 1 -0.000021060 0.000018993 -0.000011950 39 1 0.000004653 -0.000014870 -0.000039418 40 1 0.000009804 -0.000020947 0.000049230 41 1 -0.000049299 -0.000045039 -0.000012436 42 1 -0.000012721 0.000007426 -0.000026573 43 6 -0.000126388 0.000162690 -0.000027045 44 6 0.000010297 -0.000077446 0.000148595 45 6 0.000126465 0.000022755 0.000029193 46 6 0.000018379 -0.000035090 -0.000031253 47 6 0.000028884 0.000002330 -0.000016182 48 6 -0.000063086 -0.000028285 0.000038266 49 6 0.000057089 0.000079248 -0.000023896 50 1 0.000055661 0.000039073 0.000005941 51 1 0.000006295 0.000007207 0.000003087 52 1 -0.000001229 0.000008701 0.000002199 53 1 0.000003109 0.000005347 -0.000009489 54 1 -0.000045054 0.000038068 -0.000002462 55 8 0.000109623 -0.000109406 0.000006801 56 1 0.000041093 0.000037671 -0.000064235 57 8 -0.000137276 -0.000052807 -0.000053707 58 1 -0.000024730 0.000012235 0.000036567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230126 RMS 0.000051887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533693 RMS 0.000064482 Search for a local minimum. Step number 79 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= -9.82D-06 DEPred=-2.63D-06 R= 3.74D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 8.4090D-02 1.1373D-01 Trust test= 3.74D+00 RLast= 3.79D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 1 1 -1 -1 0 1 -1 1 -1 1 0 1 1 1 -1 0 ITU= -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00071 0.00177 0.00273 0.00330 0.00346 Eigenvalues --- 0.00377 0.00402 0.00551 0.00929 0.01107 Eigenvalues --- 0.01449 0.01706 0.01737 0.01863 0.02084 Eigenvalues --- 0.02118 0.02216 0.02227 0.02266 0.02274 Eigenvalues --- 0.02282 0.02291 0.02294 0.02298 0.02299 Eigenvalues --- 0.02303 0.02306 0.02307 0.02309 0.02310 Eigenvalues --- 0.02312 0.02320 0.02329 0.02334 0.02365 Eigenvalues --- 0.02380 0.02411 0.02469 0.02637 0.03414 Eigenvalues --- 0.04370 0.04655 0.04779 0.05464 0.05509 Eigenvalues --- 0.05538 0.05554 0.05617 0.05685 0.05689 Eigenvalues --- 0.05711 0.06120 0.06431 0.06596 0.06670 Eigenvalues --- 0.06891 0.08403 0.10333 0.13165 0.14415 Eigenvalues --- 0.15229 0.15396 0.15601 0.15732 0.15865 Eigenvalues --- 0.15940 0.15951 0.15971 0.15992 0.15995 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16004 Eigenvalues --- 0.16009 0.16013 0.16023 0.16029 0.16036 Eigenvalues --- 0.16072 0.16110 0.16138 0.16225 0.16331 Eigenvalues --- 0.16766 0.18905 0.21232 0.21573 0.21928 Eigenvalues --- 0.21994 0.22010 0.22032 0.22125 0.22395 Eigenvalues --- 0.22897 0.23105 0.23475 0.23607 0.24314 Eigenvalues --- 0.24601 0.25544 0.26046 0.26969 0.28849 Eigenvalues --- 0.29097 0.29445 0.29609 0.29898 0.30978 Eigenvalues --- 0.31315 0.32405 0.32945 0.34045 0.34317 Eigenvalues --- 0.34900 0.35029 0.35058 0.35062 0.35137 Eigenvalues --- 0.35146 0.35186 0.35217 0.35316 0.35472 Eigenvalues --- 0.35836 0.35904 0.35961 0.35965 0.35978 Eigenvalues --- 0.35981 0.35994 0.36005 0.36011 0.36012 Eigenvalues --- 0.36030 0.36084 0.36138 0.36377 0.36658 Eigenvalues --- 0.37500 0.39607 0.40279 0.41724 0.42987 Eigenvalues --- 0.43615 0.43712 0.43793 0.43983 0.44196 Eigenvalues --- 0.44977 0.45684 0.47316 0.47592 0.48116 Eigenvalues --- 0.48179 0.48303 0.48399 0.48498 0.48617 Eigenvalues --- 0.48801 0.49941 0.51163 0.59242 0.67303 Eigenvalues --- 0.77429 0.92751 0.95149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.93641839D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.01604 2.98396 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00953649 RMS(Int)= 0.00003900 Iteration 2 RMS(Cart)= 0.00006640 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 2.90184 -0.00002 -0.00007 0.00001 -0.00006 2.90178 R2 2.89899 -0.00002 -0.00006 0.00001 -0.00006 2.89893 R3 2.90483 -0.00001 0.00001 0.00001 0.00002 2.90485 R4 2.80599 -0.00004 -0.00012 -0.00001 -0.00013 2.80586 R5 2.05772 0.00002 0.00003 0.00001 0.00004 2.05776 R6 2.06407 -0.00001 -0.00005 -0.00000 -0.00005 2.06401 R7 2.06326 -0.00001 0.00001 0.00000 0.00002 2.06327 R8 2.06531 -0.00001 -0.00002 -0.00000 -0.00002 2.06529 R9 2.06464 -0.00001 -0.00003 0.00000 -0.00003 2.06461 R10 2.06144 -0.00001 -0.00002 0.00000 -0.00002 2.06143 R11 2.06433 0.00000 0.00000 0.00000 0.00000 2.06434 R12 2.06419 -0.00001 -0.00002 0.00000 -0.00002 2.06417 R13 2.05871 -0.00001 -0.00001 -0.00002 -0.00003 2.05868 R14 2.53373 -0.00002 0.00010 0.00002 0.00012 2.53386 R15 1.92382 -0.00001 -0.00013 0.00001 -0.00012 1.92369 R16 2.93565 0.00004 -0.00004 -0.00002 -0.00007 2.93559 R17 2.32887 -0.00015 -0.00028 0.00001 -0.00027 2.32860 R18 2.89278 0.00002 0.00018 -0.00005 0.00013 2.89291 R19 2.80778 0.00001 -0.00027 0.00005 -0.00023 2.80755 R20 2.05901 0.00000 -0.00004 -0.00001 -0.00005 2.05896 R21 2.63334 0.00010 0.00020 -0.00002 0.00018 2.63352 R22 2.64205 -0.00005 -0.00014 0.00002 -0.00012 2.64193 R23 2.63308 -0.00002 -0.00010 0.00001 -0.00008 2.63299 R24 2.04476 -0.00001 -0.00006 0.00000 -0.00006 2.04470 R25 2.62665 -0.00001 0.00004 -0.00000 0.00003 2.62668 R26 2.04763 -0.00001 -0.00001 0.00000 -0.00001 2.04762 R27 2.63212 -0.00002 -0.00008 0.00001 -0.00006 2.63205 R28 2.04729 -0.00001 -0.00001 0.00000 -0.00001 2.04728 R29 2.62621 -0.00001 0.00001 -0.00000 0.00001 2.62622 R30 2.04768 -0.00001 -0.00002 0.00000 -0.00002 2.04766 R31 2.04760 0.00003 0.00013 -0.00001 0.00012 2.04773 R32 2.79077 0.00012 0.00054 -0.00003 0.00051 2.79128 R33 2.56984 -0.00023 -0.00016 0.00002 -0.00014 2.56970 R34 2.86502 0.00009 0.00023 -0.00006 0.00018 2.86519 R35 2.05205 0.00006 -0.00003 -0.00001 -0.00004 2.05201 R36 2.06395 -0.00001 -0.00003 0.00001 -0.00002 2.06393 R37 2.63520 0.00004 0.00008 -0.00002 0.00006 2.63526 R38 2.64039 0.00008 0.00021 -0.00001 0.00020 2.64059 R39 2.63257 0.00004 0.00014 -0.00000 0.00014 2.63271 R40 2.04953 -0.00001 -0.00003 0.00001 -0.00002 2.04952 R41 2.62762 0.00001 -0.00003 -0.00002 -0.00005 2.62757 R42 2.04754 -0.00001 -0.00003 0.00000 -0.00003 2.04751 R43 2.63367 0.00006 0.00017 -0.00001 0.00016 2.63383 R44 2.04744 -0.00001 -0.00002 0.00000 -0.00002 2.04742 R45 2.62609 0.00005 0.00008 -0.00003 0.00006 2.62615 R46 2.04758 -0.00001 -0.00003 0.00000 -0.00003 2.04755 R47 2.04886 -0.00005 -0.00012 0.00000 -0.00012 2.04874 R48 2.83976 -0.00012 -0.00014 0.00004 -0.00010 2.83966 R49 2.33967 -0.00013 -0.00027 0.00002 -0.00025 2.33943 R50 2.63940 -0.00009 -0.00033 0.00003 -0.00030 2.63910 R51 2.63907 -0.00007 -0.00003 0.00000 -0.00003 2.63905 R52 2.62649 0.00001 0.00010 -0.00001 0.00009 2.62658 R53 2.04645 0.00005 0.00015 -0.00002 0.00013 2.04658 R54 2.63191 -0.00000 -0.00008 0.00001 -0.00007 2.63184 R55 2.04703 -0.00000 -0.00001 0.00000 -0.00001 2.04702 R56 2.63026 -0.00003 -0.00003 -0.00001 -0.00004 2.63022 R57 2.04715 -0.00001 -0.00001 0.00000 -0.00001 2.04714 R58 2.62876 0.00003 0.00003 0.00001 0.00003 2.62879 R59 2.04694 -0.00001 -0.00001 0.00000 -0.00001 2.04693 R60 2.04689 0.00004 0.00008 -0.00003 0.00006 2.04695 A1 1.91337 -0.00000 -0.00003 0.00001 -0.00003 1.91334 A2 1.93145 0.00001 0.00002 0.00002 0.00004 1.93149 A3 1.92561 0.00001 0.00016 -0.00009 0.00007 1.92568 A4 1.91441 -0.00001 -0.00018 -0.00002 -0.00020 1.91421 A5 1.85123 0.00001 0.00009 0.00001 0.00010 1.85133 A6 1.92613 -0.00001 -0.00005 0.00007 0.00002 1.92615 A7 1.93930 -0.00002 -0.00026 0.00000 -0.00025 1.93905 A8 1.91304 0.00000 0.00004 0.00002 0.00006 1.91310 A9 1.93009 -0.00000 -0.00000 -0.00002 -0.00003 1.93007 A10 1.89536 0.00001 0.00011 0.00000 0.00012 1.89548 A11 1.89533 0.00000 -0.00007 0.00001 -0.00006 1.89527 A12 1.88965 0.00001 0.00019 -0.00002 0.00017 1.88983 A13 1.93914 0.00001 0.00010 0.00001 0.00010 1.93925 A14 1.93797 -0.00000 -0.00004 -0.00000 -0.00004 1.93793 A15 1.91805 -0.00001 -0.00009 0.00001 -0.00009 1.91796 A16 1.89367 0.00000 0.00002 0.00000 0.00002 1.89370 A17 1.88550 0.00000 0.00003 0.00001 0.00004 1.88553 A18 1.88794 0.00000 -0.00002 -0.00002 -0.00004 1.88791 A19 1.93113 0.00000 0.00002 -0.00001 0.00001 1.93114 A20 1.91674 0.00001 0.00010 -0.00002 0.00009 1.91682 A21 1.93752 0.00001 0.00015 0.00002 0.00016 1.93768 A22 1.88636 -0.00001 -0.00013 -0.00001 -0.00014 1.88622 A23 1.89781 -0.00001 -0.00007 -0.00000 -0.00007 1.89773 A24 1.89311 -0.00001 -0.00008 0.00002 -0.00006 1.89305 A25 2.21159 -0.00002 -0.00017 0.00001 -0.00016 2.21143 A26 2.05719 -0.00002 -0.00049 0.00002 -0.00047 2.05672 A27 2.00760 0.00004 0.00033 0.00002 0.00035 2.00795 A28 2.04041 -0.00003 0.00003 0.00001 0.00004 2.04045 A29 2.18375 -0.00002 -0.00005 -0.00002 -0.00007 2.18368 A30 2.05880 0.00005 0.00002 0.00002 0.00003 2.05884 A31 1.98050 -0.00007 -0.00047 0.00010 -0.00037 1.98013 A32 2.03434 0.00007 0.00103 -0.00009 0.00094 2.03528 A33 1.77958 -0.00001 -0.00011 0.00000 -0.00011 1.77948 A34 1.96843 0.00000 -0.00007 0.00006 -0.00000 1.96842 A35 1.85411 -0.00004 -0.00094 -0.00005 -0.00099 1.85312 A36 1.81752 0.00004 0.00041 -0.00004 0.00037 1.81789 A37 2.14091 -0.00001 0.00086 0.00011 0.00098 2.14189 A38 2.07204 0.00001 -0.00086 -0.00012 -0.00098 2.07106 A39 2.06838 -0.00000 0.00007 0.00001 0.00009 2.06847 A40 2.10677 -0.00001 -0.00009 -0.00000 -0.00009 2.10668 A41 2.10016 0.00002 0.00004 -0.00004 0.00000 2.10016 A42 2.07623 -0.00001 0.00005 0.00004 0.00009 2.07632 A43 2.10053 -0.00000 -0.00002 -0.00001 -0.00003 2.10051 A44 2.08568 -0.00000 0.00000 0.00001 0.00002 2.08569 A45 2.09697 0.00001 0.00001 -0.00000 0.00001 2.09698 A46 2.08343 0.00001 0.00009 0.00001 0.00010 2.08353 A47 2.10027 0.00001 0.00004 -0.00000 0.00004 2.10031 A48 2.09948 -0.00002 -0.00013 -0.00001 -0.00014 2.09934 A49 2.09699 0.00002 -0.00005 -0.00000 -0.00005 2.09693 A50 2.09753 -0.00002 -0.00010 -0.00000 -0.00010 2.09743 A51 2.08865 0.00000 0.00014 0.00001 0.00015 2.08880 A52 2.11015 -0.00001 -0.00000 -0.00001 -0.00002 2.11013 A53 2.09280 0.00000 -0.00009 0.00003 -0.00006 2.09274 A54 2.08024 0.00001 0.00010 -0.00002 0.00008 2.08031 A55 2.01525 0.00037 0.00076 -0.00006 0.00071 2.01596 A56 2.11104 0.00012 0.00034 -0.00001 0.00033 2.11137 A57 2.15689 -0.00049 -0.00110 0.00007 -0.00103 2.15585 A58 1.99218 0.00025 0.00069 0.00000 0.00069 1.99287 A59 1.88098 -0.00009 -0.00012 -0.00002 -0.00015 1.88084 A60 1.89834 -0.00010 -0.00044 0.00003 -0.00041 1.89792 A61 1.90542 -0.00006 -0.00006 -0.00003 -0.00008 1.90534 A62 1.91039 -0.00005 -0.00018 -0.00003 -0.00020 1.91019 A63 1.87275 0.00003 0.00008 0.00005 0.00013 1.87288 A64 2.09981 -0.00004 -0.00011 -0.00004 -0.00014 2.09967 A65 2.10801 0.00008 0.00031 0.00003 0.00033 2.10834 A66 2.07447 -0.00004 -0.00018 0.00001 -0.00017 2.07430 A67 2.10685 0.00003 0.00014 0.00000 0.00014 2.10699 A68 2.08753 0.00002 0.00024 -0.00001 0.00023 2.08776 A69 2.08880 -0.00005 -0.00039 0.00001 -0.00038 2.08842 A70 2.09450 0.00000 -0.00000 -0.00001 -0.00001 2.09448 A71 2.09148 -0.00004 -0.00037 -0.00000 -0.00037 2.09111 A72 2.09721 0.00004 0.00037 0.00001 0.00038 2.09759 A73 2.08885 -0.00000 -0.00005 -0.00000 -0.00005 2.08881 A74 2.09756 0.00003 0.00026 0.00001 0.00027 2.09783 A75 2.09677 -0.00002 -0.00021 -0.00001 -0.00022 2.09655 A76 2.09724 0.00000 0.00003 0.00002 0.00005 2.09729 A77 2.09509 -0.00003 -0.00023 -0.00001 -0.00024 2.09485 A78 2.09085 0.00003 0.00020 -0.00001 0.00019 2.09104 A79 2.10445 0.00001 0.00006 -0.00002 0.00004 2.10449 A80 2.09189 0.00001 0.00007 -0.00003 0.00004 2.09193 A81 2.08685 -0.00002 -0.00013 0.00004 -0.00008 2.08677 A82 2.09485 -0.00053 -0.00126 0.00018 -0.00108 2.09377 A83 2.12155 0.00023 0.00026 -0.00007 0.00019 2.12174 A84 2.06664 0.00030 0.00098 -0.00010 0.00088 2.06752 A85 2.06819 0.00009 0.00040 -0.00014 0.00025 2.06844 A86 2.12535 -0.00018 -0.00071 0.00020 -0.00051 2.12484 A87 2.08510 0.00009 0.00033 -0.00005 0.00028 2.08538 A88 2.09871 -0.00006 -0.00026 0.00004 -0.00021 2.09849 A89 2.08639 0.00006 0.00034 -0.00004 0.00030 2.08669 A90 2.09808 0.00001 -0.00008 -0.00000 -0.00008 2.09800 A91 2.09589 0.00002 0.00009 -0.00001 0.00008 2.09597 A92 2.09064 -0.00002 -0.00007 0.00001 -0.00006 2.09058 A93 2.09663 -0.00000 -0.00002 0.00000 -0.00001 2.09662 A94 2.09217 0.00000 0.00006 -0.00001 0.00005 2.09222 A95 2.09581 -0.00001 -0.00011 0.00001 -0.00010 2.09571 A96 2.09520 0.00001 0.00005 0.00000 0.00006 2.09525 A97 2.09678 -0.00002 -0.00008 0.00001 -0.00007 2.09670 A98 2.09720 0.00002 0.00006 0.00001 0.00007 2.09727 A99 2.08921 0.00000 0.00003 -0.00002 0.00001 2.08921 A100 2.09735 -0.00003 -0.00013 0.00002 -0.00011 2.09724 A101 2.09732 -0.00003 -0.00029 0.00005 -0.00025 2.09708 A102 2.08842 0.00006 0.00043 -0.00007 0.00036 2.08878 D1 3.12702 -0.00000 -0.00170 -0.00044 -0.00213 3.12489 D2 -1.06123 -0.00000 -0.00169 -0.00042 -0.00211 -1.06334 D3 1.02085 0.00001 -0.00143 -0.00044 -0.00187 1.01898 D4 -1.04229 -0.00002 -0.00193 -0.00044 -0.00238 -1.04467 D5 1.05264 -0.00001 -0.00193 -0.00043 -0.00235 1.05029 D6 3.13472 -0.00000 -0.00167 -0.00045 -0.00211 3.13261 D7 1.09449 -0.00002 -0.00187 -0.00040 -0.00228 1.09222 D8 -3.09376 -0.00001 -0.00187 -0.00038 -0.00225 -3.09601 D9 -1.01168 -0.00000 -0.00161 -0.00041 -0.00202 -1.01369 D10 -3.13019 -0.00001 -0.00174 -0.00004 -0.00178 -3.13197 D11 -1.02090 -0.00001 -0.00167 -0.00003 -0.00171 -1.02261 D12 1.06720 -0.00001 -0.00178 -0.00005 -0.00183 1.06537 D13 1.02887 -0.00001 -0.00163 -0.00005 -0.00168 1.02719 D14 3.13816 -0.00000 -0.00156 -0.00005 -0.00161 3.13655 D15 -1.05692 -0.00001 -0.00167 -0.00007 -0.00173 -1.05866 D16 -1.05124 0.00000 -0.00152 -0.00013 -0.00165 -1.05289 D17 1.05805 0.00001 -0.00146 -0.00013 -0.00158 1.05647 D18 -3.13704 0.00000 -0.00156 -0.00015 -0.00171 -3.13874 D19 -3.11275 0.00001 -0.00066 -0.00006 -0.00072 -3.11347 D20 -1.03177 0.00000 -0.00075 -0.00009 -0.00083 -1.03260 D21 1.06163 0.00000 -0.00068 -0.00006 -0.00074 1.06089 D22 -0.99950 -0.00000 -0.00081 -0.00006 -0.00086 -1.00036 D23 1.08149 -0.00001 -0.00089 -0.00008 -0.00097 1.08051 D24 -3.10830 -0.00000 -0.00083 -0.00006 -0.00088 -3.10918 D25 1.03395 -0.00001 -0.00084 -0.00001 -0.00085 1.03310 D26 3.11493 -0.00001 -0.00092 -0.00003 -0.00096 3.11397 D27 -1.07486 -0.00001 -0.00086 -0.00001 -0.00087 -1.07573 D28 -1.04580 0.00000 0.00073 -0.00053 0.00020 -1.04560 D29 2.22771 0.00000 0.00383 -0.00101 0.00282 2.23054 D30 -3.11668 -0.00000 0.00064 -0.00050 0.00014 -3.11654 D31 0.15683 -0.00000 0.00374 -0.00097 0.00276 0.15960 D32 1.09411 0.00001 0.00083 -0.00052 0.00031 1.09442 D33 -1.91556 0.00001 0.00393 -0.00100 0.00294 -1.91263 D34 -3.11043 0.00006 0.00114 -0.00044 0.00070 -3.10973 D35 0.00807 0.00003 0.00119 -0.00030 0.00089 0.00896 D36 -0.09753 0.00005 -0.00194 0.00003 -0.00191 -0.09944 D37 3.02098 0.00002 -0.00189 0.00017 -0.00172 3.01925 D38 1.48566 0.00003 0.00585 0.00024 0.00609 1.49175 D39 -0.84534 0.00002 0.00537 0.00014 0.00550 -0.83984 D40 -2.81135 -0.00005 0.00449 0.00023 0.00472 -2.80664 D41 -1.63455 0.00005 0.00581 0.00011 0.00592 -1.62863 D42 2.31763 0.00005 0.00532 0.00001 0.00533 2.32297 D43 0.35162 -0.00003 0.00445 0.00010 0.00455 0.35617 D44 -0.04138 -0.00005 -0.01546 -0.00242 -0.01788 -0.05925 D45 3.03385 -0.00005 -0.01403 -0.00225 -0.01628 3.01757 D46 2.32050 -0.00001 -0.01447 -0.00239 -0.01686 2.30365 D47 -0.88746 -0.00001 -0.01304 -0.00222 -0.01526 -0.90272 D48 -1.98236 0.00002 -0.01456 -0.00244 -0.01700 -1.99936 D49 1.09286 0.00001 -0.01313 -0.00227 -0.01540 1.07746 D50 -1.75489 -0.00005 -0.00034 -0.00046 -0.00080 -1.75569 D51 1.38874 -0.00002 -0.00065 0.00003 -0.00062 1.38812 D52 2.19190 -0.00002 -0.00064 -0.00058 -0.00122 2.19068 D53 -0.94766 0.00001 -0.00095 -0.00009 -0.00104 -0.94869 D54 0.18938 -0.00000 0.00027 -0.00053 -0.00026 0.18912 D55 -2.95018 0.00003 -0.00004 -0.00004 -0.00008 -2.95025 D56 3.08778 -0.00000 0.00102 0.00019 0.00121 3.08899 D57 -0.06001 -0.00000 0.00081 0.00008 0.00089 -0.05912 D58 0.01242 0.00000 -0.00037 0.00003 -0.00035 0.01207 D59 -3.13537 0.00000 -0.00059 -0.00008 -0.00067 -3.13604 D60 -3.09499 0.00000 -0.00123 -0.00022 -0.00145 -3.09644 D61 0.04524 -0.00000 -0.00150 -0.00035 -0.00185 0.04338 D62 -0.01698 -0.00000 0.00018 -0.00006 0.00012 -0.01686 D63 3.12325 -0.00001 -0.00010 -0.00019 -0.00029 3.12297 D64 -0.00074 0.00000 0.00032 0.00001 0.00034 -0.00040 D65 3.13661 0.00000 0.00028 -0.00000 0.00027 3.13688 D66 -3.13622 0.00000 0.00054 0.00012 0.00065 -3.13556 D67 0.00113 0.00000 0.00049 0.00010 0.00059 0.00172 D68 -0.00667 -0.00000 -0.00007 -0.00003 -0.00010 -0.00677 D69 3.13828 0.00000 0.00014 -0.00003 0.00011 3.13838 D70 3.13919 -0.00000 -0.00002 -0.00001 -0.00003 3.13916 D71 0.00096 0.00000 0.00019 -0.00001 0.00017 0.00113 D72 0.00217 0.00000 -0.00013 -0.00000 -0.00013 0.00204 D73 -3.13274 0.00000 0.00022 0.00006 0.00029 -3.13245 D74 3.14041 -0.00000 -0.00033 0.00000 -0.00033 3.14008 D75 0.00550 0.00000 0.00002 0.00007 0.00008 0.00559 D76 0.00982 0.00000 0.00007 0.00004 0.00012 0.00994 D77 -3.13042 0.00000 0.00034 0.00017 0.00052 -3.12990 D78 -3.13842 -0.00000 -0.00028 -0.00002 -0.00030 -3.13872 D79 0.00453 0.00000 -0.00001 0.00011 0.00010 0.00463 D80 1.11174 0.00002 0.00016 -0.00102 -0.00086 1.11089 D81 -3.05191 0.00005 0.00045 -0.00107 -0.00062 -3.05253 D82 -1.02692 -0.00001 0.00025 -0.00101 -0.00076 -1.02768 D83 -2.03194 -0.00001 0.00048 -0.00153 -0.00105 -2.03299 D84 0.08759 0.00002 0.00077 -0.00158 -0.00081 0.08678 D85 2.11258 -0.00005 0.00057 -0.00152 -0.00095 2.11163 D86 2.90084 0.00003 -0.00020 0.00011 -0.00009 2.90075 D87 -0.22188 0.00008 0.00057 -0.00014 0.00043 -0.22144 D88 -0.23855 0.00006 -0.00054 0.00064 0.00010 -0.23844 D89 2.92192 0.00012 0.00023 0.00040 0.00063 2.92255 D90 -2.08008 0.00000 0.00293 -0.00040 0.00253 -2.07755 D91 1.10744 0.00000 0.00245 -0.00039 0.00206 1.10950 D92 2.09714 -0.00001 0.00267 -0.00035 0.00231 2.09945 D93 -0.99853 -0.00001 0.00219 -0.00035 0.00185 -0.99668 D94 0.05199 0.00002 0.00270 -0.00038 0.00232 0.05431 D95 -3.04367 0.00001 0.00223 -0.00037 0.00185 -3.04182 D96 -3.09743 -0.00002 -0.00093 0.00007 -0.00086 -3.09830 D97 0.04038 -0.00002 -0.00149 0.00004 -0.00144 0.03894 D98 -0.00089 -0.00001 -0.00045 0.00006 -0.00039 -0.00128 D99 3.13692 -0.00002 -0.00101 0.00003 -0.00098 3.13595 D100 3.09888 0.00001 0.00087 -0.00004 0.00083 3.09971 D101 -0.04214 0.00003 0.00170 -0.00008 0.00162 -0.04052 D102 0.00256 0.00001 0.00040 -0.00004 0.00037 0.00293 D103 -3.13846 0.00003 0.00123 -0.00007 0.00116 -3.13730 D104 -0.00101 0.00001 0.00016 -0.00006 0.00010 -0.00091 D105 -3.14054 0.00001 0.00022 -0.00003 0.00018 -3.14036 D106 -3.13882 0.00001 0.00072 -0.00003 0.00069 -3.13813 D107 0.00484 0.00001 0.00077 -0.00001 0.00076 0.00560 D108 0.00126 0.00000 0.00018 0.00003 0.00021 0.00147 D109 -3.14093 0.00001 0.00049 0.00000 0.00049 -3.14044 D110 3.14078 0.00000 0.00013 0.00001 0.00014 3.14092 D111 -0.00141 0.00001 0.00043 -0.00002 0.00041 -0.00100 D112 0.00040 -0.00000 -0.00023 -0.00001 -0.00024 0.00016 D113 3.13835 -0.00001 -0.00047 0.00006 -0.00041 3.13794 D114 -3.14059 -0.00001 -0.00054 0.00002 -0.00051 -3.14111 D115 -0.00264 -0.00001 -0.00078 0.00009 -0.00069 -0.00332 D116 -0.00233 -0.00000 -0.00007 0.00001 -0.00006 -0.00239 D117 3.13869 -0.00002 -0.00089 0.00004 -0.00085 3.13784 D118 -3.14030 0.00000 0.00018 -0.00006 0.00012 -3.14018 D119 0.00073 -0.00001 -0.00065 -0.00003 -0.00068 0.00005 D120 2.22093 0.00005 0.00144 0.00056 0.00200 2.22293 D121 -1.02353 0.00008 0.00167 0.00060 0.00228 -1.02125 D122 -0.93895 -0.00000 0.00068 0.00080 0.00148 -0.93747 D123 2.09978 0.00002 0.00091 0.00084 0.00176 2.10154 D124 3.06548 -0.00001 0.00002 0.00004 0.00006 3.06554 D125 -0.07950 0.00002 0.00071 0.00004 0.00075 -0.07875 D126 0.02433 -0.00002 -0.00015 -0.00002 -0.00016 0.02416 D127 -3.12065 0.00001 0.00054 -0.00002 0.00052 -3.12013 D128 -3.04100 -0.00003 -0.00053 0.00001 -0.00052 -3.04151 D129 0.08549 -0.00001 0.00013 0.00012 0.00025 0.08573 D130 -0.00324 0.00000 -0.00029 0.00005 -0.00024 -0.00348 D131 3.12324 0.00002 0.00037 0.00015 0.00053 3.12377 D132 -0.02593 0.00002 0.00043 -0.00002 0.00040 -0.02553 D133 3.12355 0.00001 0.00039 -0.00002 0.00037 3.12393 D134 3.11907 -0.00000 -0.00026 -0.00002 -0.00029 3.11878 D135 -0.01463 -0.00001 -0.00030 -0.00002 -0.00032 -0.01495 D136 0.00631 -0.00000 -0.00027 0.00003 -0.00024 0.00607 D137 -3.13099 -0.00001 -0.00030 0.00003 -0.00028 -3.13127 D138 3.13999 -0.00000 -0.00024 0.00003 -0.00021 3.13978 D139 0.00268 -0.00001 -0.00027 0.00002 -0.00025 0.00244 D140 0.01476 -0.00001 -0.00015 -0.00000 -0.00016 0.01461 D141 -3.12794 -0.00001 -0.00017 0.00000 -0.00017 -3.12810 D142 -3.13112 -0.00000 -0.00012 0.00000 -0.00012 -3.13124 D143 0.00937 -0.00000 -0.00014 0.00001 -0.00013 0.00924 D144 -0.01627 0.00001 0.00043 -0.00004 0.00040 -0.01587 D145 3.14036 -0.00001 -0.00021 -0.00014 -0.00036 3.14000 D146 3.12643 0.00001 0.00045 -0.00004 0.00041 3.12683 D147 -0.00013 -0.00001 -0.00020 -0.00015 -0.00035 -0.00048 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.065379 0.001800 NO RMS Displacement 0.009542 0.001200 NO Predicted change in Energy=-2.969024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932776 0.000690 2.060394 2 6 0 -3.515605 1.387386 1.751649 3 1 0 -3.929282 1.423469 0.745014 4 1 0 -4.311163 1.617536 2.463746 5 1 0 -2.744929 2.155848 1.839025 6 6 0 -2.339080 -0.005422 3.474886 7 1 0 -1.907950 -0.980167 3.716619 8 1 0 -1.559464 0.753247 3.576247 9 1 0 -3.119717 0.209238 4.205983 10 6 0 -4.019233 -1.081177 1.950412 11 1 0 -3.610865 -2.063703 2.197827 12 1 0 -4.829536 -0.864972 2.650280 13 1 0 -4.433583 -1.117957 0.943549 14 7 0 -1.807105 -0.302271 1.140774 15 6 0 -1.861742 -0.371858 -0.197163 16 6 0 -0.548494 -0.750184 -0.935704 17 6 0 -0.323561 -2.260583 -1.043578 18 6 0 -1.182588 -3.193321 -0.465490 19 6 0 -0.972541 -4.559319 -0.642332 20 6 0 0.100369 -5.012507 -1.400969 21 6 0 0.959594 -4.087980 -1.989983 22 6 0 0.744375 -2.726013 -1.816516 23 1 0 1.416019 -2.020167 -2.290741 24 1 0 1.795090 -4.426872 -2.591007 25 1 0 0.265238 -6.074727 -1.535895 26 1 0 -1.650068 -5.267572 -0.180356 27 1 0 -2.021510 -2.865477 0.134069 28 7 0 0.677255 -0.013267 -0.533486 29 6 0 1.083451 1.084889 -1.433947 30 6 0 0.081955 2.219965 -1.520298 31 6 0 -0.511105 2.543761 -2.740182 32 6 0 -1.393294 3.617404 -2.839933 33 6 0 -1.691862 4.378819 -1.715455 34 6 0 -1.103396 4.063137 -0.492089 35 6 0 -0.222333 2.992691 -0.396525 36 1 0 0.232518 2.757968 0.559190 37 1 0 -1.329451 4.654796 0.387029 38 1 0 -2.378321 5.213798 -1.789273 39 1 0 -1.846586 3.855192 -3.794894 40 1 0 -0.279722 1.955621 -3.621555 41 1 0 2.032299 1.473062 -1.075979 42 1 0 1.255587 0.675180 -2.431632 43 6 0 1.359750 -0.352328 0.592734 44 6 0 2.745322 0.182857 0.820396 45 6 0 3.020974 0.827166 2.028385 46 6 0 4.311918 1.255570 2.314443 47 6 0 5.343440 1.016760 1.409690 48 6 0 5.077985 0.354446 0.214645 49 6 0 3.782170 -0.053403 -0.084814 50 1 0 3.583624 -0.566974 -1.017630 51 1 0 5.878989 0.155171 -0.486767 52 1 0 6.351317 1.342283 1.637188 53 1 0 4.514235 1.769172 3.246476 54 1 0 2.221573 0.993127 2.739938 55 8 0 0.875595 -1.115295 1.438931 56 1 0 -0.749802 -0.400241 -1.947704 57 8 0 -2.872439 -0.182311 -0.876117 58 1 0 -0.922991 -0.594959 1.551808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558329 0.1450562 0.1099423 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8242975994 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000229 0.000288 0.000401 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47592867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2300 2006. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 4.67D-13 for 3174 3138. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975640 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002557 0.000000192 0.000002792 2 6 -0.000005445 -0.000000065 0.000001007 3 1 0.000000263 0.000000134 0.000002038 4 1 0.000000676 -0.000000226 0.000001647 5 1 0.000000443 0.000000176 -0.000000221 6 6 -0.000000422 -0.000000686 0.000000757 7 1 -0.000000825 0.000000231 0.000000792 8 1 -0.000000010 -0.000000092 0.000000824 9 1 0.000000339 -0.000000426 0.000001444 10 6 -0.000001632 -0.000001345 0.000002093 11 1 -0.000000221 0.000000909 0.000001285 12 1 -0.000001662 0.000000111 0.000002513 13 1 0.000001866 -0.000000972 0.000004122 14 7 0.000001977 0.000006534 0.000001723 15 6 0.000004128 0.000004561 0.000005142 16 6 -0.000005509 0.000001841 0.000001143 17 6 0.000004085 -0.000006833 0.000000608 18 6 -0.000001625 0.000006463 -0.000000049 19 6 0.000001377 0.000002319 0.000002951 20 6 -0.000002155 -0.000000519 0.000000133 21 6 0.000000762 0.000003948 -0.000002882 22 6 0.000000195 0.000005716 -0.000006782 23 1 0.000001207 -0.000006265 0.000000521 24 1 0.000000469 0.000002622 -0.000001565 25 1 0.000000484 0.000002475 -0.000000002 26 1 -0.000000429 0.000002223 0.000000812 27 1 0.000000070 -0.000000198 -0.000000203 28 7 -0.000005930 0.000005268 -0.000001406 29 6 -0.000007419 -0.000003757 0.000002843 30 6 0.000007647 -0.000004182 -0.000001983 31 6 0.000001705 -0.000005001 -0.000003044 32 6 0.000003913 0.000001919 0.000002097 33 6 0.000004959 0.000000423 0.000003685 34 6 -0.000008614 0.000000130 -0.000000924 35 6 -0.000007418 -0.000002564 -0.000002449 36 1 0.000001090 -0.000002266 0.000001584 37 1 0.000000343 -0.000002501 0.000001234 38 1 -0.000000418 -0.000001242 -0.000000072 39 1 0.000000119 -0.000001243 -0.000001417 40 1 -0.000000339 -0.000001851 0.000002337 41 1 0.000001689 -0.000004220 -0.000001446 42 1 0.000005204 -0.000003486 -0.000000966 43 6 -0.000005249 0.000003351 -0.000000374 44 6 0.000002704 -0.000000647 0.000002694 45 6 0.000004498 -0.000002632 0.000000592 46 6 0.000001289 0.000001964 -0.000002674 47 6 0.000001010 -0.000002228 -0.000002725 48 6 -0.000002291 -0.000001254 0.000000703 49 6 0.000003910 0.000001506 0.000000503 50 1 -0.000003218 0.000003335 -0.000006670 51 1 0.000001269 0.000000396 -0.000001517 52 1 0.000000369 -0.000000238 -0.000001953 53 1 0.000000454 -0.000000303 -0.000001208 54 1 -0.000002548 0.000002264 0.000000029 55 8 0.000002977 -0.000007834 -0.000005170 56 1 0.000002663 0.000002799 -0.000000183 57 8 -0.000006962 -0.000000018 -0.000004518 58 1 0.000001631 0.000001286 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008614 RMS 0.000002943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017816 RMS 0.000003451 Search for a local minimum. Step number 80 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= 1.05D-05 DEPred=-2.97D-06 R=-3.55D+00 Trust test=-3.55D+00 RLast= 4.47D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 0 1 1 -1 -1 0 1 -1 1 -1 1 0 1 1 1 -1 ITU= 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 Eigenvalues --- 0.00109 0.00182 0.00232 0.00323 0.00363 Eigenvalues --- 0.00365 0.00401 0.00658 0.00930 0.01066 Eigenvalues --- 0.01428 0.01699 0.01727 0.01853 0.02089 Eigenvalues --- 0.02126 0.02220 0.02236 0.02264 0.02272 Eigenvalues --- 0.02284 0.02293 0.02294 0.02297 0.02300 Eigenvalues --- 0.02303 0.02306 0.02307 0.02308 0.02310 Eigenvalues --- 0.02312 0.02322 0.02327 0.02333 0.02359 Eigenvalues --- 0.02379 0.02396 0.02519 0.02635 0.03287 Eigenvalues --- 0.04373 0.04649 0.04765 0.05446 0.05504 Eigenvalues --- 0.05535 0.05549 0.05619 0.05675 0.05683 Eigenvalues --- 0.05697 0.06031 0.06497 0.06592 0.06700 Eigenvalues --- 0.06869 0.08400 0.10329 0.13119 0.14411 Eigenvalues --- 0.15299 0.15397 0.15596 0.15758 0.15858 Eigenvalues --- 0.15933 0.15951 0.15971 0.15990 0.15994 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16003 Eigenvalues --- 0.16008 0.16013 0.16022 0.16028 0.16034 Eigenvalues --- 0.16063 0.16109 0.16131 0.16212 0.16348 Eigenvalues --- 0.16764 0.18937 0.21285 0.21549 0.21923 Eigenvalues --- 0.21993 0.22015 0.22040 0.22121 0.22382 Eigenvalues --- 0.22917 0.23105 0.23545 0.23715 0.24214 Eigenvalues --- 0.24554 0.25474 0.25997 0.26846 0.28878 Eigenvalues --- 0.29274 0.29413 0.29624 0.29873 0.30923 Eigenvalues --- 0.31316 0.32297 0.32941 0.34029 0.34302 Eigenvalues --- 0.34869 0.35029 0.35055 0.35061 0.35122 Eigenvalues --- 0.35146 0.35186 0.35216 0.35322 0.35448 Eigenvalues --- 0.35818 0.35867 0.35962 0.35963 0.35978 Eigenvalues --- 0.35978 0.35990 0.36005 0.36011 0.36012 Eigenvalues --- 0.36027 0.36074 0.36158 0.36393 0.36663 Eigenvalues --- 0.37512 0.39389 0.40020 0.41964 0.42928 Eigenvalues --- 0.43604 0.43719 0.43771 0.43938 0.44208 Eigenvalues --- 0.44883 0.45435 0.47193 0.47567 0.48097 Eigenvalues --- 0.48169 0.48294 0.48399 0.48493 0.48616 Eigenvalues --- 0.48753 0.49551 0.51005 0.59226 0.67072 Eigenvalues --- 0.78725 0.92562 0.95203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.52898476D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 0.98219 0.07330 -0.05548 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101916 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 -0.00000 0.00000 -0.00001 -0.00000 2.90178 R2 2.89893 -0.00000 0.00001 -0.00001 -0.00001 2.89892 R3 2.90485 -0.00000 -0.00000 -0.00001 -0.00001 2.90484 R4 2.80586 0.00000 0.00001 -0.00001 -0.00000 2.80586 R5 2.05776 0.00000 -0.00000 0.00001 0.00001 2.05777 R6 2.06401 0.00000 0.00000 -0.00001 -0.00000 2.06401 R7 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 R8 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R9 2.06461 -0.00000 0.00000 -0.00000 0.00000 2.06461 R10 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 R11 2.06434 0.00000 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2.62622 R30 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R31 2.04773 0.00001 -0.00001 0.00002 0.00001 2.04774 R32 2.79128 0.00001 -0.00004 0.00008 0.00004 2.79132 R33 2.56970 -0.00000 0.00001 -0.00003 -0.00002 2.56968 R34 2.86519 0.00000 -0.00002 0.00003 0.00001 2.86520 R35 2.05201 0.00000 0.00000 0.00001 0.00001 2.05202 R36 2.06393 0.00001 0.00000 0.00000 0.00001 2.06394 R37 2.63526 0.00000 -0.00001 0.00000 -0.00000 2.63525 R38 2.64059 0.00001 -0.00002 0.00004 0.00002 2.64061 R39 2.63271 0.00000 -0.00001 0.00002 0.00001 2.63272 R40 2.04952 -0.00000 0.00000 -0.00001 -0.00000 2.04951 R41 2.62757 0.00000 0.00000 -0.00001 -0.00000 2.62756 R42 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R43 2.63383 0.00001 -0.00001 0.00003 0.00002 2.63384 R44 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R45 2.62615 0.00000 -0.00001 0.00000 -0.00000 2.62615 R46 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R47 2.04874 -0.00000 0.00001 -0.00001 -0.00001 2.04874 R48 2.83966 -0.00000 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-0.00010 -0.00085 -0.00095 2.10059 D124 3.06554 0.00000 -0.00000 -0.00002 -0.00003 3.06552 D125 -0.07875 0.00000 -0.00005 0.00007 0.00001 -0.07874 D126 0.02416 0.00000 0.00001 -0.00003 -0.00002 0.02415 D127 -3.12013 0.00000 -0.00004 0.00006 0.00002 -3.12011 D128 -3.04151 -0.00000 0.00004 -0.00007 -0.00003 -3.04154 D129 0.08573 -0.00000 -0.00001 -0.00005 -0.00006 0.08567 D130 -0.00348 -0.00000 0.00002 -0.00005 -0.00003 -0.00351 D131 3.12377 -0.00000 -0.00003 -0.00003 -0.00006 3.12370 D132 -0.02553 0.00000 -0.00003 0.00008 0.00005 -0.02548 D133 3.12393 -0.00000 -0.00003 0.00006 0.00004 3.12396 D134 3.11878 0.00000 0.00002 -0.00001 0.00001 3.11879 D135 -0.01495 -0.00000 0.00002 -0.00003 -0.00000 -0.01496 D136 0.00607 -0.00000 0.00002 -0.00005 -0.00003 0.00604 D137 -3.13127 -0.00000 0.00002 -0.00005 -0.00003 -3.13129 D138 3.13978 -0.00000 0.00002 -0.00004 -0.00002 3.13976 D139 0.00244 0.00000 0.00002 -0.00003 -0.00001 0.00243 D140 0.01461 -0.00000 0.00001 -0.00003 -0.00001 0.01459 D141 -3.12810 0.00000 0.00001 -0.00002 -0.00001 -3.12811 D142 -3.13124 -0.00000 0.00001 -0.00003 -0.00002 -3.13126 D143 0.00924 0.00000 0.00001 -0.00003 -0.00002 0.00922 D144 -0.01587 0.00000 -0.00003 0.00008 0.00005 -0.01582 D145 3.14000 0.00000 0.00002 0.00006 0.00008 3.14008 D146 3.12683 0.00000 -0.00003 0.00007 0.00004 3.12687 D147 -0.00048 0.00000 0.00002 0.00005 0.00007 -0.00041 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004726 0.001800 NO RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-2.264505D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932734 0.004097 2.060542 2 6 0 -3.512742 1.392175 1.752703 3 1 0 -3.926061 1.429844 0.745975 4 1 0 -4.308058 1.623354 2.464736 5 1 0 -2.740575 2.159045 1.840877 6 6 0 -2.339293 -0.004226 3.475127 7 1 0 -1.910162 -0.980008 3.716232 8 1 0 -1.558177 0.752807 3.577175 9 1 0 -3.119626 0.211475 4.206240 10 6 0 -4.021337 -1.075506 1.949606 11 1 0 -3.614963 -2.059046 2.196277 12 1 0 -4.831257 -0.858228 2.649585 13 1 0 -4.435665 -1.110642 0.942677 14 7 0 -1.807511 -0.300411 1.140887 15 6 0 -1.862161 -0.369314 -0.197084 16 6 0 -0.549468 -0.749482 -0.935676 17 6 0 -0.326622 -2.260190 -1.043573 18 6 0 -1.187689 -3.191680 -0.466477 19 6 0 -0.979650 -4.557975 -0.643371 20 6 0 0.093269 -5.012736 -1.401050 21 6 0 0.954527 -4.089468 -1.989061 22 6 0 0.741320 -2.727189 -1.815553 23 1 0 1.414581 -2.022336 -2.288972 24 1 0 1.790068 -4.429591 -2.589327 25 1 0 0.256583 -6.075191 -1.536015 26 1 0 -1.658753 -5.265226 -0.182174 27 1 0 -2.026677 -2.862626 0.132321 28 7 0 0.677241 -0.014179 -0.533451 29 6 0 1.085033 1.083352 -1.433987 30 6 0 0.085167 2.219866 -1.520422 31 6 0 -0.507564 2.544318 -2.740290 32 6 0 -1.388333 3.619130 -2.840089 33 6 0 -1.685763 4.381094 -1.715684 34 6 0 -1.097569 4.064800 -0.492336 35 6 0 -0.217953 2.993171 -0.396719 36 1 0 0.236674 2.757959 0.558980 37 1 0 -1.322730 4.656900 0.386714 38 1 0 -2.371130 5.216967 -1.789523 39 1 0 -1.841408 3.857372 -3.795039 40 1 0 -0.277073 1.955769 -3.621621 41 1 0 2.034474 1.470137 -1.076076 42 1 0 1.256520 0.673308 -2.431649 43 6 0 1.359309 -0.354179 0.592732 44 6 0 2.745485 0.179431 0.820438 45 6 0 3.021659 0.824258 2.028022 46 6 0 4.313090 1.251185 2.314091 47 6 0 5.344522 1.010421 1.409751 48 6 0 5.078502 0.347597 0.215119 49 6 0 3.782236 -0.058831 -0.084345 50 1 0 3.583256 -0.572878 -1.016809 51 1 0 5.879406 0.146804 -0.485974 52 1 0 6.352758 1.334819 1.637264 53 1 0 4.515843 1.765175 3.245814 54 1 0 2.222315 0.991765 2.739285 55 8 0 0.874309 -1.116746 1.438796 56 1 0 -0.750342 -0.399256 -1.947669 57 8 0 -2.872503 -0.177826 -0.876009 58 1 0 -0.923834 -0.594483 1.551864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558276 0.1450609 0.1099404 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8163429333 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000021 0.000667 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47664588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3746 85. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-13 for 3177 3141. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975716 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000751 0.000000765 0.000002776 2 6 -0.000000493 -0.000001714 0.000000874 3 1 -0.000000329 -0.000000172 0.000001394 4 1 -0.000000011 -0.000000216 0.000002457 5 1 -0.000000258 -0.000000442 0.000000977 6 6 -0.000001790 -0.000000116 0.000000524 7 1 -0.000000366 0.000000245 0.000000817 8 1 -0.000000285 -0.000000782 0.000000894 9 1 -0.000000518 -0.000000490 0.000002028 10 6 -0.000000011 -0.000000605 0.000001115 11 1 -0.000000024 0.000000175 0.000001564 12 1 -0.000001233 -0.000000890 0.000002447 13 1 0.000000669 0.000000582 0.000001564 14 7 0.000000393 0.000004406 0.000002014 15 6 -0.000002285 0.000000656 0.000001130 16 6 0.000000696 -0.000003175 0.000006916 17 6 -0.000001360 0.000001927 -0.000005427 18 6 0.000000942 0.000000285 0.000000558 19 6 -0.000000473 0.000003142 0.000001771 20 6 -0.000000245 -0.000000596 -0.000000079 21 6 0.000000602 0.000002882 -0.000003043 22 6 0.000000242 0.000001422 0.000000914 23 1 -0.000000013 -0.000000877 -0.000001882 24 1 0.000000119 0.000001580 -0.000000346 25 1 0.000000183 0.000003027 -0.000000171 26 1 -0.000000305 0.000002002 0.000000431 27 1 -0.000000100 0.000001107 0.000001095 28 7 0.000001365 -0.000000563 -0.000002050 29 6 0.000000410 0.000002748 0.000000436 30 6 0.000000077 0.000000075 -0.000002050 31 6 0.000001479 -0.000002134 0.000000112 32 6 0.000002019 -0.000000657 -0.000001491 33 6 0.000000082 -0.000000749 0.000001697 34 6 -0.000001519 0.000000807 0.000000376 35 6 -0.000001482 -0.000004230 -0.000003361 36 1 -0.000001245 -0.000001740 0.000000996 37 1 -0.000000904 -0.000002230 -0.000000030 38 1 0.000000531 -0.000002315 0.000000453 39 1 -0.000000150 -0.000000747 0.000000490 40 1 -0.000000492 -0.000001582 -0.000000560 41 1 0.000002568 -0.000000703 -0.000001284 42 1 0.000002313 -0.000003365 0.000000008 43 6 -0.000000704 -0.000000249 -0.000002586 44 6 -0.000000386 0.000002347 0.000000607 45 6 -0.000000206 -0.000000030 -0.000001599 46 6 0.000000731 -0.000001012 -0.000000905 47 6 -0.000001514 0.000000065 -0.000001363 48 6 0.000002939 0.000001007 -0.000001924 49 6 0.000001124 -0.000004248 -0.000000892 50 1 -0.000000520 0.000002890 -0.000002758 51 1 0.000000106 -0.000000098 -0.000001912 52 1 0.000000733 -0.000000653 -0.000002107 53 1 0.000000257 -0.000000773 -0.000000827 54 1 -0.000000102 0.000000746 0.000000153 55 8 -0.000001875 -0.000001032 -0.000000850 56 1 -0.000000236 0.000001227 0.000000614 57 8 0.000000697 0.000003145 0.000000054 58 1 0.000000912 -0.000000070 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006916 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007237 RMS 0.000001463 Search for a local minimum. Step number 81 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= -7.63D-07 DEPred=-2.26D-08 R= 3.37D+01 Trust test= 3.37D+01 RLast= 3.87D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 -1 0 1 1 -1 -1 0 1 -1 1 -1 1 0 1 1 1 ITU= -1 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 ITU= 0 Eigenvalues --- 0.00077 0.00181 0.00243 0.00348 0.00360 Eigenvalues --- 0.00399 0.00418 0.00606 0.00844 0.01108 Eigenvalues --- 0.01453 0.01709 0.01736 0.01859 0.02080 Eigenvalues --- 0.02116 0.02223 0.02227 0.02265 0.02272 Eigenvalues --- 0.02284 0.02290 0.02294 0.02297 0.02301 Eigenvalues --- 0.02303 0.02306 0.02308 0.02308 0.02311 Eigenvalues --- 0.02313 0.02321 0.02326 0.02338 0.02362 Eigenvalues --- 0.02384 0.02416 0.02496 0.02637 0.03155 Eigenvalues --- 0.04365 0.04647 0.04798 0.05447 0.05513 Eigenvalues --- 0.05536 0.05557 0.05620 0.05685 0.05694 Eigenvalues --- 0.05720 0.06072 0.06518 0.06598 0.06777 Eigenvalues --- 0.06893 0.08610 0.10328 0.13139 0.14496 Eigenvalues --- 0.15299 0.15399 0.15584 0.15740 0.15854 Eigenvalues --- 0.15931 0.15950 0.15960 0.15993 0.15996 Eigenvalues --- 0.15997 0.15999 0.16002 0.16003 0.16006 Eigenvalues --- 0.16010 0.16015 0.16021 0.16031 0.16032 Eigenvalues --- 0.16066 0.16079 0.16129 0.16236 0.16391 Eigenvalues --- 0.16742 0.18883 0.21291 0.21575 0.21913 Eigenvalues --- 0.21985 0.22011 0.22026 0.22120 0.22376 Eigenvalues --- 0.22912 0.23088 0.23480 0.23605 0.24321 Eigenvalues --- 0.24364 0.25504 0.25977 0.26897 0.28829 Eigenvalues --- 0.29067 0.29416 0.29566 0.29864 0.30838 Eigenvalues --- 0.31322 0.32317 0.32923 0.34028 0.34358 Eigenvalues --- 0.34911 0.35033 0.35053 0.35063 0.35139 Eigenvalues --- 0.35145 0.35187 0.35217 0.35321 0.35439 Eigenvalues --- 0.35807 0.35865 0.35962 0.35966 0.35977 Eigenvalues --- 0.35980 0.35993 0.36005 0.36011 0.36012 Eigenvalues --- 0.36027 0.36083 0.36150 0.36370 0.36598 Eigenvalues --- 0.37528 0.39091 0.40321 0.41938 0.42866 Eigenvalues --- 0.43596 0.43660 0.43775 0.44046 0.44212 Eigenvalues --- 0.44803 0.45381 0.47135 0.47568 0.48106 Eigenvalues --- 0.48173 0.48285 0.48408 0.48490 0.48561 Eigenvalues --- 0.48761 0.49250 0.50878 0.59224 0.67476 Eigenvalues --- 0.77545 0.92658 0.95091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.00369838D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.53976 0.00000 0.00000 0.00000 0.46024 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00149052 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 0.00000 0.00000 0.00000 0.00000 2.90178 R2 2.89892 0.00000 -0.00001 0.00000 -0.00001 2.89892 R3 2.90484 -0.00000 -0.00001 0.00000 -0.00001 2.90483 R4 2.80586 0.00000 0.00002 0.00000 0.00002 2.80587 R5 2.05777 0.00000 -0.00001 0.00000 -0.00001 2.05776 R6 2.06401 0.00000 -0.00000 0.00000 -0.00000 2.06401 R7 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 R8 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R9 2.06461 0.00000 -0.00000 0.00000 -0.00000 2.06461 R10 2.06143 0.00000 -0.00000 0.00000 -0.00000 2.06142 R11 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R12 2.06418 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R13 2.05868 0.00000 0.00001 0.00000 0.00001 2.05869 R14 2.53385 0.00000 0.00000 0.00000 0.00000 2.53385 R15 1.92369 0.00000 -0.00000 0.00000 -0.00000 1.92368 R16 2.93560 0.00001 -0.00001 0.00000 -0.00001 2.93559 R17 2.32858 0.00000 -0.00002 0.00000 -0.00002 2.32857 R18 2.89291 0.00001 0.00002 0.00000 0.00002 2.89293 R19 2.80755 0.00000 -0.00002 0.00000 -0.00002 2.80752 R20 2.05897 -0.00000 0.00001 0.00000 0.00001 2.05897 R21 2.63354 -0.00000 0.00001 0.00000 0.00001 2.63355 R22 2.64193 0.00000 -0.00001 0.00000 -0.00001 2.64192 R23 2.63299 -0.00000 -0.00001 0.00000 -0.00001 2.63298 R24 2.04469 0.00000 -0.00000 0.00000 -0.00000 2.04469 R25 2.62668 0.00000 -0.00000 0.00000 -0.00000 2.62667 R26 2.04762 0.00000 -0.00000 0.00000 -0.00000 2.04762 R27 2.63205 -0.00000 -0.00000 0.00000 -0.00000 2.63204 R28 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 R29 2.62622 0.00000 -0.00001 0.00000 -0.00001 2.62621 R30 2.04766 0.00000 -0.00000 0.00000 -0.00000 2.04765 R31 2.04774 0.00000 -0.00000 0.00000 -0.00000 2.04774 R32 2.79132 0.00000 0.00002 0.00000 0.00002 2.79134 R33 2.56968 0.00000 -0.00001 0.00000 -0.00001 2.56967 R34 2.86520 -0.00000 0.00005 0.00000 0.00005 2.86525 R35 2.05202 -0.00000 0.00000 0.00000 0.00000 2.05202 R36 2.06394 0.00000 -0.00002 0.00000 -0.00002 2.06392 R37 2.63525 0.00000 0.00002 0.00000 0.00002 2.63527 R38 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R39 2.63272 0.00000 -0.00000 0.00000 -0.00000 2.63271 R40 2.04951 -0.00000 -0.00001 0.00000 -0.00001 2.04951 R41 2.62756 0.00000 0.00001 0.00000 0.00001 2.62757 R42 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R43 2.63384 0.00000 -0.00000 0.00000 -0.00000 2.63384 R44 2.04742 0.00000 -0.00000 0.00000 -0.00000 2.04742 R45 2.62615 0.00000 0.00002 0.00000 0.00002 2.62616 R46 2.04755 0.00000 -0.00000 0.00000 -0.00000 2.04755 R47 2.04874 0.00000 -0.00000 0.00000 -0.00000 2.04873 R48 2.83967 -0.00000 -0.00004 0.00000 -0.00004 2.83963 R49 2.33941 0.00000 -0.00000 0.00000 -0.00000 2.33941 R50 2.63908 0.00000 -0.00001 0.00000 -0.00001 2.63907 R51 2.63903 0.00000 -0.00001 0.00000 -0.00001 2.63902 R52 2.62658 0.00000 0.00000 0.00000 0.00000 2.62658 R53 2.04659 0.00000 0.00001 0.00000 0.00001 2.04660 R54 2.63185 0.00000 -0.00001 0.00000 -0.00001 2.63184 R55 2.04702 0.00000 -0.00000 0.00000 -0.00000 2.04702 R56 2.63022 0.00000 -0.00000 0.00000 -0.00000 2.63021 R57 2.04714 0.00000 -0.00000 0.00000 -0.00000 2.04714 R58 2.62880 -0.00000 0.00000 0.00000 0.00000 2.62881 R59 2.04693 0.00000 -0.00000 0.00000 -0.00000 2.04693 R60 2.04695 -0.00000 0.00001 0.00000 0.00001 2.04696 A1 1.91334 0.00000 -0.00000 0.00000 -0.00000 1.91334 A2 1.93148 -0.00000 -0.00001 0.00000 -0.00001 1.93147 A3 1.92566 0.00000 0.00006 0.00000 0.00006 1.92572 A4 1.91420 0.00000 0.00000 0.00000 0.00000 1.91421 A5 1.85133 -0.00000 -0.00000 0.00000 -0.00000 1.85133 A6 1.92618 -0.00000 -0.00004 0.00000 -0.00004 1.92613 A7 1.93904 -0.00000 -0.00001 0.00000 -0.00001 1.93904 A8 1.91312 0.00000 -0.00000 0.00000 -0.00000 1.91312 A9 1.93007 0.00000 0.00001 0.00000 0.00001 1.93008 A10 1.89546 -0.00000 0.00000 0.00000 0.00000 1.89547 A11 1.89526 0.00000 -0.00001 0.00000 -0.00001 1.89525 A12 1.88984 -0.00000 0.00001 0.00000 0.00001 1.88985 A13 1.93925 -0.00000 -0.00000 0.00000 -0.00000 1.93924 A14 1.93794 -0.00000 0.00001 0.00000 0.00001 1.93794 A15 1.91795 -0.00000 -0.00000 0.00000 -0.00000 1.91795 A16 1.89370 0.00000 -0.00000 0.00000 -0.00000 1.89370 A17 1.88553 0.00000 -0.00001 0.00000 -0.00001 1.88553 A18 1.88790 -0.00000 0.00001 0.00000 0.00001 1.88791 A19 1.93114 0.00000 0.00001 0.00000 0.00001 1.93115 A20 1.91681 -0.00000 0.00001 0.00000 0.00001 1.91681 A21 1.93767 0.00000 0.00000 0.00000 0.00000 1.93767 A22 1.88622 0.00000 -0.00000 0.00000 -0.00000 1.88622 A23 1.89774 -0.00000 0.00000 0.00000 0.00000 1.89775 A24 1.89307 0.00000 -0.00002 0.00000 -0.00002 1.89305 A25 2.21142 0.00000 -0.00001 0.00000 -0.00001 2.21141 A26 2.05674 0.00000 -0.00003 0.00000 -0.00003 2.05671 A27 2.00798 -0.00000 -0.00001 0.00000 -0.00001 2.00796 A28 2.04043 0.00000 -0.00002 0.00000 -0.00002 2.04041 A29 2.18367 -0.00000 0.00002 0.00000 0.00002 2.18369 A30 2.05887 -0.00000 -0.00000 0.00000 -0.00000 2.05886 A31 1.98016 -0.00000 -0.00010 0.00000 -0.00010 1.98006 A32 2.03518 0.00001 0.00006 0.00000 0.00006 2.03524 A33 1.77946 -0.00000 0.00004 0.00000 0.00004 1.77950 A34 1.96849 -0.00000 -0.00002 0.00000 -0.00002 1.96847 A35 1.85311 0.00000 0.00001 0.00000 0.00001 1.85312 A36 1.81790 -0.00000 0.00003 0.00000 0.00003 1.81793 A37 2.14179 -0.00000 -0.00004 0.00000 -0.00004 2.14175 A38 2.07117 0.00000 0.00005 0.00000 0.00005 2.07122 A39 2.06845 -0.00000 -0.00001 0.00000 -0.00001 2.06844 A40 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A41 2.10017 -0.00000 0.00004 0.00000 0.00004 2.10021 A42 2.07631 -0.00000 -0.00004 0.00000 -0.00004 2.07627 A43 2.10051 0.00000 0.00001 0.00000 0.00001 2.10052 A44 2.08568 0.00000 -0.00001 0.00000 -0.00001 2.08567 A45 2.09698 -0.00000 0.00001 0.00000 0.00001 2.09699 A46 2.08353 -0.00000 -0.00001 0.00000 -0.00001 2.08352 A47 2.10032 -0.00000 0.00001 0.00000 0.00001 2.10033 A48 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A49 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.09741 0.00000 -0.00000 0.00000 -0.00000 2.09741 A51 2.08880 -0.00000 -0.00000 0.00000 -0.00000 2.08880 A52 2.11013 -0.00000 0.00001 0.00000 0.00001 2.11015 A53 2.09275 0.00000 -0.00002 0.00000 -0.00002 2.09272 A54 2.08030 -0.00000 0.00001 0.00000 0.00001 2.08032 A55 2.01600 -0.00000 0.00004 0.00000 0.00004 2.01603 A56 2.11136 0.00001 -0.00002 0.00000 -0.00002 2.11134 A57 2.15582 -0.00000 -0.00002 0.00000 -0.00002 2.15581 A58 1.99287 -0.00000 0.00003 0.00000 0.00003 1.99290 A59 1.88084 0.00000 -0.00001 0.00000 -0.00001 1.88083 A60 1.89789 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0.00002 3.13840 D70 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D71 0.00114 0.00000 0.00001 0.00000 0.00001 0.00114 D72 0.00205 0.00000 -0.00001 0.00000 -0.00001 0.00204 D73 -3.13246 -0.00000 -0.00003 0.00000 -0.00003 -3.13249 D74 3.14008 -0.00000 -0.00001 0.00000 -0.00001 3.14007 D75 0.00557 -0.00000 -0.00003 0.00000 -0.00003 0.00554 D76 0.00993 0.00000 -0.00002 0.00000 -0.00002 0.00991 D77 -3.12994 -0.00000 -0.00009 0.00000 -0.00009 -3.13003 D78 -3.13871 0.00000 0.00001 0.00000 0.00001 -3.13870 D79 0.00460 -0.00000 -0.00006 0.00000 -0.00006 0.00454 D80 1.11100 0.00000 0.00064 0.00000 0.00064 1.11163 D81 -3.05235 0.00000 0.00060 0.00000 0.00060 -3.05174 D82 -1.02751 0.00000 0.00057 0.00000 0.00057 -1.02693 D83 -2.03307 0.00000 0.00117 0.00000 0.00117 -2.03190 D84 0.08677 0.00000 0.00114 0.00000 0.00114 0.08791 D85 2.11161 0.00000 0.00111 0.00000 0.00111 2.11272 D86 2.90094 0.00000 -0.00009 0.00000 -0.00009 2.90085 D87 -0.22121 0.00000 0.00005 0.00000 0.00005 -0.22116 D88 -0.23805 0.00000 -0.00066 0.00000 -0.00066 -0.23870 D89 2.92299 0.00000 -0.00051 0.00000 -0.00051 2.92248 D90 -2.07738 -0.00000 0.00037 0.00000 0.00037 -2.07701 D91 1.10959 -0.00000 0.00037 0.00000 0.00037 1.10996 D92 2.09957 0.00000 0.00039 0.00000 0.00039 2.09996 D93 -0.99664 0.00000 0.00039 0.00000 0.00039 -0.99625 D94 0.05441 0.00000 0.00041 0.00000 0.00041 0.05481 D95 -3.04180 0.00000 0.00040 0.00000 0.00040 -3.04140 D96 -3.09843 -0.00000 -0.00001 0.00000 -0.00001 -3.09843 D97 0.03883 -0.00000 -0.00001 0.00000 -0.00001 0.03882 D98 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D99 3.13592 -0.00000 -0.00001 0.00000 -0.00001 3.13591 D100 3.09981 0.00000 0.00001 0.00000 0.00001 3.09983 D101 -0.04042 0.00000 0.00004 0.00000 0.00004 -0.04038 D102 0.00295 0.00000 0.00001 0.00000 0.00001 0.00296 D103 -3.13728 0.00000 0.00004 0.00000 0.00004 -3.13725 D104 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00086 D105 -3.14031 0.00000 -0.00001 0.00000 -0.00001 -3.14033 D106 -3.13813 0.00000 0.00002 0.00000 0.00002 -3.13811 D107 0.00561 0.00000 -0.00001 0.00000 -0.00001 0.00561 D108 0.00149 -0.00000 -0.00003 0.00000 -0.00003 0.00146 D109 -3.14042 -0.00000 -0.00001 0.00000 -0.00001 -3.14043 D110 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D111 -0.00099 -0.00000 0.00002 0.00000 0.00002 -0.00097 D112 0.00012 -0.00000 0.00003 0.00000 0.00003 0.00015 D113 3.13792 -0.00000 -0.00003 0.00000 -0.00003 3.13789 D114 -3.14116 0.00000 0.00001 0.00000 0.00001 -3.14115 D115 -0.00335 -0.00000 -0.00005 0.00000 -0.00005 -0.00340 D116 -0.00236 -0.00000 -0.00003 0.00000 -0.00003 -0.00239 D117 3.13788 -0.00000 -0.00005 0.00000 -0.00005 3.13782 D118 -3.14018 0.00000 0.00004 0.00000 0.00004 -3.14014 D119 0.00006 -0.00000 0.00001 0.00000 0.00001 0.00007 D120 2.22203 -0.00000 0.00040 0.00000 0.00040 2.22243 D121 -1.02216 -0.00000 0.00037 0.00000 0.00037 -1.02178 D122 -0.93841 -0.00000 0.00026 0.00000 0.00026 -0.93815 D123 2.10059 0.00000 0.00024 0.00000 0.00024 2.10082 D124 3.06552 0.00000 -0.00003 0.00000 -0.00003 3.06549 D125 -0.07874 0.00000 -0.00003 0.00000 -0.00003 -0.07876 D126 0.02415 0.00000 0.00001 0.00000 0.00001 0.02415 D127 -3.12011 -0.00000 0.00000 0.00000 0.00000 -3.12010 D128 -3.04154 -0.00000 0.00003 0.00000 0.00003 -3.04151 D129 0.08567 -0.00000 0.00001 0.00000 0.00001 0.08568 D130 -0.00351 -0.00000 -0.00000 0.00000 -0.00000 -0.00351 D131 3.12370 -0.00000 -0.00002 0.00000 -0.00002 3.12369 D132 -0.02548 -0.00000 -0.00001 0.00000 -0.00001 -0.02549 D133 3.12396 -0.00000 0.00001 0.00000 0.00001 3.12397 D134 3.11879 0.00000 -0.00001 0.00000 -0.00001 3.11878 D135 -0.01496 0.00000 0.00001 0.00000 0.00001 -0.01494 D136 0.00604 0.00000 0.00001 0.00000 0.00001 0.00605 D137 -3.13129 0.00000 -0.00000 0.00000 -0.00000 -3.13130 D138 3.13976 0.00000 -0.00001 0.00000 -0.00001 3.13975 D139 0.00243 0.00000 -0.00002 0.00000 -0.00002 0.00240 D140 0.01459 0.00000 -0.00000 0.00000 -0.00000 0.01459 D141 -3.12811 0.00000 -0.00003 0.00000 -0.00003 -3.12814 D142 -3.13126 0.00000 0.00001 0.00000 0.00001 -3.13125 D143 0.00922 0.00000 -0.00001 0.00000 -0.00001 0.00921 D144 -0.01582 0.00000 -0.00000 0.00000 -0.00000 -0.01582 D145 3.14008 0.00000 0.00002 0.00000 0.00002 3.14010 D146 3.12687 -0.00000 0.00002 0.00000 0.00002 3.12689 D147 -0.00041 0.00000 0.00004 0.00000 0.00004 -0.00037 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.007121 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-2.468142D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933214 0.004759 2.059394 2 6 0 -3.514156 1.392189 1.750393 3 1 0 -3.927577 1.428704 0.743667 4 1 0 -4.309571 1.623460 2.462287 5 1 0 -2.742491 2.159647 1.837829 6 6 0 -2.339889 -0.002012 3.474031 7 1 0 -1.910108 -0.977306 3.715956 8 1 0 -1.559303 0.755636 3.575540 9 1 0 -3.120437 0.213728 4.204903 10 6 0 -4.021066 -1.075675 1.949236 11 1 0 -3.614063 -2.058731 2.196801 12 1 0 -4.831232 -0.858353 2.648914 13 1 0 -4.435244 -1.111951 0.942282 14 7 0 -1.807709 -0.299797 1.140086 15 6 0 -1.862146 -0.369528 -0.197850 16 6 0 -0.549295 -0.750042 -0.935975 17 6 0 -0.326464 -2.260833 -1.042895 18 6 0 -1.188566 -3.191935 -0.466705 19 6 0 -0.980568 -4.558336 -0.642811 20 6 0 0.093328 -5.013608 -1.398793 21 6 0 0.955635 -4.090735 -1.985883 22 6 0 0.742484 -2.728352 -1.813154 23 1 0 1.416625 -2.023806 -2.285774 24 1 0 1.791976 -4.431252 -2.584808 25 1 0 0.256596 -6.076144 -1.533163 26 1 0 -1.660498 -5.265264 -0.182338 27 1 0 -2.028396 -2.862525 0.130715 28 7 0 0.677351 -0.014561 -0.533928 29 6 0 1.084925 1.083014 -1.434523 30 6 0 0.085326 2.219852 -1.520234 31 6 0 -0.508332 2.544380 -2.739639 32 6 0 -1.388854 3.619450 -2.838801 33 6 0 -1.685103 4.381625 -1.714221 34 6 0 -1.095999 4.065256 -0.491331 35 6 0 -0.216621 2.993363 -0.396356 36 1 0 0.238747 2.758142 0.558986 37 1 0 -1.320217 4.657530 0.387840 38 1 0 -2.370272 5.217702 -1.787574 39 1 0 -1.842644 3.857750 -3.793395 40 1 0 -0.278767 1.955696 -3.621117 41 1 0 2.034658 1.469501 -1.077063 42 1 0 1.255791 0.673065 -2.432322 43 6 0 1.359245 -0.354060 0.592504 44 6 0 2.745418 0.179580 0.820028 45 6 0 3.021703 0.824593 2.027480 46 6 0 4.313179 1.251520 2.313355 47 6 0 5.344520 1.010557 1.408969 48 6 0 5.078379 0.347544 0.214470 49 6 0 3.782069 -0.058880 -0.084811 50 1 0 3.582963 -0.573093 -1.017160 51 1 0 5.879215 0.146623 -0.486662 52 1 0 6.352783 1.334963 1.636347 53 1 0 4.516044 1.765650 3.244976 54 1 0 2.222417 0.992244 2.738782 55 8 0 0.874139 -1.116277 1.438819 56 1 0 -0.749964 -0.400427 -1.948224 57 8 0 -2.872393 -0.178612 -0.877064 58 1 0 -0.924118 -0.593684 1.551376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558476 0.1450943 0.1099207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8592209354 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000089 0.000030 0.000016 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47568972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3270 2573. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-13 for 3176 3140. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99975719 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001594 -0.000000820 0.000002490 2 6 0.000002612 -0.000005529 -0.000000545 3 1 0.000000157 -0.000000121 0.000002213 4 1 -0.000001318 -0.000000676 0.000000947 5 1 -0.000001516 -0.000001118 0.000001497 6 6 -0.000003303 0.000000091 -0.000001293 7 1 -0.000000970 -0.000000056 0.000000797 8 1 0.000000075 -0.000001154 0.000001728 9 1 -0.000000996 -0.000000268 0.000002067 10 6 0.000001073 0.000001717 0.000000001 11 1 0.000000169 -0.000000466 0.000002178 12 1 -0.000000905 0.000000907 0.000002648 13 1 0.000000530 0.000000377 0.000002481 14 7 0.000000335 0.000007292 0.000003848 15 6 -0.000008060 -0.000005595 -0.000002978 16 6 -0.000005193 -0.000005613 0.000004808 17 6 0.000002192 0.000000720 -0.000008394 18 6 0.000002069 -0.000000138 0.000005139 19 6 -0.000000648 0.000004231 0.000000410 20 6 0.000001081 -0.000002690 -0.000000537 21 6 0.000000739 0.000004089 -0.000005150 22 6 -0.000000966 -0.000001842 0.000005086 23 1 0.000003482 0.000000139 -0.000001491 24 1 0.000000445 0.000000639 -0.000000533 25 1 -0.000000663 0.000003588 -0.000000976 26 1 -0.000000244 0.000001874 -0.000000273 27 1 -0.000001512 0.000000465 0.000003676 28 7 0.000019355 0.000009589 0.000008988 29 6 -0.000008778 0.000007289 0.000009633 30 6 0.000011308 0.000000574 -0.000009055 31 6 -0.000003314 -0.000003160 -0.000001481 32 6 -0.000001273 -0.000000229 0.000001029 33 6 0.000002801 0.000001364 -0.000002543 34 6 -0.000000006 -0.000006889 -0.000002479 35 6 -0.000000769 -0.000002497 0.000000074 36 1 -0.000002026 -0.000000115 0.000000232 37 1 -0.000002153 -0.000001107 -0.000000796 38 1 0.000000187 -0.000002459 0.000001341 39 1 0.000000712 -0.000000505 0.000000657 40 1 0.000000186 -0.000003104 -0.000001968 41 1 0.000005654 0.000000699 -0.000001197 42 1 0.000003493 -0.000002156 -0.000003090 43 6 -0.000004617 0.000001687 -0.000007534 44 6 -0.000005528 0.000007599 -0.000006175 45 6 -0.000005382 -0.000003699 -0.000000313 46 6 -0.000002242 0.000003042 -0.000001004 47 6 -0.000002483 -0.000000831 0.000000252 48 6 0.000007155 0.000001387 -0.000001212 49 6 -0.000002979 -0.000010746 -0.000003281 50 1 -0.000001365 0.000001714 -0.000002708 51 1 0.000000155 -0.000000108 -0.000003228 52 1 0.000000941 -0.000001604 -0.000002637 53 1 0.000000350 -0.000000554 -0.000000201 54 1 0.000001173 -0.000003000 -0.000001127 55 8 -0.000003203 -0.000002710 0.000003712 56 1 0.000000646 0.000000761 0.000003228 57 8 0.000004669 0.000008949 0.000004049 58 1 0.000000261 0.000000776 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019355 RMS 0.000003766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024984 RMS 0.000003301 Search for a local minimum. Step number 82 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -3.14D-08 DEPred=-2.47D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.65D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 -1 -1 0 1 1 -1 -1 0 1 -1 1 -1 1 0 1 1 ITU= 1 -1 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 0 ITU= 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 0 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 ITU= 0 0 Eigenvalues --- 0.00102 0.00185 0.00219 0.00284 0.00343 Eigenvalues --- 0.00366 0.00401 0.00637 0.00900 0.01087 Eigenvalues --- 0.01443 0.01713 0.01735 0.01863 0.02076 Eigenvalues --- 0.02124 0.02206 0.02228 0.02263 0.02270 Eigenvalues --- 0.02285 0.02288 0.02292 0.02296 0.02301 Eigenvalues --- 0.02303 0.02306 0.02307 0.02308 0.02310 Eigenvalues --- 0.02313 0.02316 0.02326 0.02331 0.02357 Eigenvalues --- 0.02386 0.02424 0.02452 0.02644 0.03185 Eigenvalues --- 0.04365 0.04635 0.04790 0.05434 0.05517 Eigenvalues --- 0.05535 0.05555 0.05616 0.05686 0.05693 Eigenvalues --- 0.05724 0.05960 0.06520 0.06604 0.06766 Eigenvalues --- 0.06858 0.08501 0.10337 0.13228 0.14401 Eigenvalues --- 0.15315 0.15404 0.15575 0.15760 0.15828 Eigenvalues --- 0.15928 0.15944 0.15962 0.15993 0.15997 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16006 Eigenvalues --- 0.16009 0.16014 0.16022 0.16029 0.16033 Eigenvalues --- 0.16053 0.16082 0.16134 0.16230 0.16388 Eigenvalues --- 0.16764 0.18982 0.21302 0.21544 0.21898 Eigenvalues --- 0.21980 0.22014 0.22017 0.22113 0.22378 Eigenvalues --- 0.22923 0.23058 0.23337 0.23603 0.24302 Eigenvalues --- 0.24334 0.25516 0.25931 0.26868 0.28842 Eigenvalues --- 0.29048 0.29393 0.29560 0.29843 0.30816 Eigenvalues --- 0.31279 0.31915 0.32911 0.34024 0.34323 Eigenvalues --- 0.34858 0.35034 0.35049 0.35062 0.35112 Eigenvalues --- 0.35144 0.35186 0.35219 0.35321 0.35429 Eigenvalues --- 0.35789 0.35880 0.35960 0.35965 0.35977 Eigenvalues --- 0.35980 0.35995 0.36004 0.36012 0.36012 Eigenvalues --- 0.36030 0.36091 0.36147 0.36354 0.36559 Eigenvalues --- 0.37561 0.39035 0.40000 0.41870 0.42761 Eigenvalues --- 0.43595 0.43657 0.43772 0.43992 0.44213 Eigenvalues --- 0.44731 0.45478 0.47112 0.47578 0.48104 Eigenvalues --- 0.48180 0.48288 0.48405 0.48462 0.48527 Eigenvalues --- 0.48753 0.49206 0.50884 0.59212 0.66287 Eigenvalues --- 0.78214 0.92742 0.95311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.31766425D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.70453 0.29547 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044037 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 -0.00000 -0.00000 0.00000 -0.00000 2.90178 R2 2.89892 0.00000 0.00000 0.00000 0.00000 2.89892 R3 2.90483 0.00000 0.00000 0.00000 0.00000 2.90483 R4 2.80587 -0.00000 -0.00000 0.00000 -0.00000 2.80587 R5 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R6 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R7 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R8 2.06529 0.00000 -0.00000 0.00000 -0.00000 2.06529 R9 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R10 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R11 2.06434 -0.00000 -0.00000 0.00000 -0.00000 2.06434 R12 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R13 2.05869 0.00000 -0.00000 0.00000 -0.00000 2.05869 R14 2.53385 0.00000 -0.00000 0.00000 -0.00000 2.53385 R15 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R16 2.93559 0.00001 0.00000 0.00000 0.00000 2.93559 R17 2.32857 0.00001 0.00000 0.00000 0.00000 2.32857 R18 2.89293 0.00000 -0.00001 0.00000 -0.00001 2.89293 R19 2.80752 -0.00001 0.00001 0.00000 0.00001 2.80753 R20 2.05897 0.00000 -0.00000 0.00000 -0.00000 2.05897 R21 2.63355 -0.00001 -0.00000 0.00000 -0.00000 2.63355 R22 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R23 2.63298 0.00000 0.00000 0.00000 0.00000 2.63298 R24 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R25 2.62667 0.00000 0.00000 0.00000 0.00000 2.62668 R26 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R27 2.63204 -0.00000 0.00000 0.00000 0.00000 2.63205 R28 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R29 2.62621 0.00000 0.00000 0.00000 0.00000 2.62622 R30 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R31 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R32 2.79134 -0.00000 -0.00000 0.00000 -0.00000 2.79133 R33 2.56967 0.00002 0.00000 0.00000 0.00000 2.56968 R34 2.86525 -0.00001 -0.00001 0.00000 -0.00001 2.86524 R35 2.05202 -0.00000 -0.00000 0.00000 -0.00000 2.05202 R36 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R37 2.63527 -0.00000 -0.00000 0.00000 -0.00000 2.63526 R38 2.64061 -0.00000 -0.00000 0.00000 -0.00000 2.64061 R39 2.63271 0.00000 0.00000 0.00000 0.00000 2.63271 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.62757 -0.00000 -0.00000 0.00000 -0.00000 2.62757 R42 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R43 2.63384 0.00000 0.00000 0.00000 0.00000 2.63384 R44 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R45 2.62616 -0.00000 -0.00000 0.00000 -0.00000 2.62616 R46 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R47 2.04873 0.00000 0.00000 0.00000 0.00000 2.04874 R48 2.83963 0.00001 0.00001 0.00000 0.00001 2.83964 R49 2.33941 -0.00000 0.00000 0.00000 0.00000 2.33941 R50 2.63907 0.00001 0.00000 0.00000 0.00000 2.63908 R51 2.63902 0.00001 0.00000 0.00000 0.00000 2.63903 R52 2.62658 -0.00000 -0.00000 0.00000 -0.00000 2.62658 R53 2.04660 -0.00000 -0.00000 0.00000 -0.00000 2.04659 R54 2.63184 0.00000 0.00000 0.00000 0.00000 2.63184 R55 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R56 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R57 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R58 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62880 R59 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R60 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A2 1.93147 0.00000 0.00000 0.00000 0.00000 1.93148 A3 1.92572 -0.00000 -0.00002 0.00000 -0.00002 1.92570 A4 1.91421 0.00000 -0.00000 0.00000 -0.00000 1.91421 A5 1.85133 -0.00000 0.00000 0.00000 0.00000 1.85133 A6 1.92613 0.00000 0.00001 0.00000 0.00001 1.92615 A7 1.93904 0.00000 0.00000 0.00000 0.00000 1.93904 A8 1.91312 -0.00000 0.00000 0.00000 0.00000 1.91312 A9 1.93008 -0.00000 -0.00000 0.00000 -0.00000 1.93007 A10 1.89547 0.00000 -0.00000 0.00000 -0.00000 1.89547 A11 1.89525 -0.00000 0.00000 0.00000 0.00000 1.89526 A12 1.88985 0.00000 -0.00000 0.00000 -0.00000 1.88985 A13 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 A14 1.93794 -0.00000 -0.00000 0.00000 -0.00000 1.93794 A15 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A16 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A17 1.88553 -0.00000 0.00000 0.00000 0.00000 1.88553 A18 1.88791 0.00000 -0.00000 0.00000 -0.00000 1.88791 A19 1.93115 -0.00000 -0.00000 0.00000 -0.00000 1.93115 A20 1.91681 -0.00000 -0.00000 0.00000 -0.00000 1.91681 A21 1.93767 -0.00000 -0.00000 0.00000 -0.00000 1.93767 A22 1.88622 0.00000 0.00000 0.00000 0.00000 1.88622 A23 1.89775 0.00000 -0.00000 0.00000 -0.00000 1.89774 A24 1.89305 0.00000 0.00000 0.00000 0.00000 1.89306 A25 2.21141 0.00000 0.00000 0.00000 0.00000 2.21141 A26 2.05671 -0.00000 0.00001 0.00000 0.00001 2.05672 A27 2.00796 -0.00000 0.00000 0.00000 0.00000 2.00797 A28 2.04041 0.00000 0.00001 0.00000 0.00001 2.04042 A29 2.18369 -0.00001 -0.00001 0.00000 -0.00001 2.18368 A30 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 A31 1.98006 0.00000 0.00003 0.00000 0.00003 1.98009 A32 2.03524 -0.00000 -0.00002 0.00000 -0.00002 2.03523 A33 1.77950 0.00000 -0.00001 0.00000 -0.00001 1.77949 A34 1.96847 0.00000 0.00001 0.00000 0.00001 1.96848 A35 1.85312 -0.00000 -0.00000 0.00000 -0.00000 1.85312 A36 1.81793 -0.00000 -0.00001 0.00000 -0.00001 1.81792 A37 2.14175 -0.00001 0.00001 0.00000 0.00001 2.14176 A38 2.07122 0.00000 -0.00001 0.00000 -0.00001 2.07121 A39 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A40 2.10669 -0.00000 -0.00000 0.00000 -0.00000 2.10669 A41 2.10021 -0.00000 -0.00001 0.00000 -0.00001 2.10020 A42 2.07627 0.00000 0.00001 0.00000 0.00001 2.07628 A43 2.10052 -0.00000 -0.00000 0.00000 -0.00000 2.10051 A44 2.08567 0.00000 0.00000 0.00000 0.00000 2.08568 A45 2.09699 -0.00000 -0.00000 0.00000 -0.00000 2.09699 A46 2.08352 -0.00000 0.00000 0.00000 0.00000 2.08352 A47 2.10033 -0.00000 -0.00000 0.00000 -0.00000 2.10033 A48 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A49 2.09695 -0.00000 -0.00000 0.00000 -0.00000 2.09695 A50 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A51 2.08880 -0.00000 0.00000 0.00000 0.00000 2.08880 A52 2.11015 -0.00000 -0.00000 0.00000 -0.00000 2.11014 A53 2.09272 0.00000 0.00001 0.00000 0.00001 2.09273 A54 2.08032 -0.00000 -0.00000 0.00000 -0.00000 2.08031 A55 2.01603 -0.00001 -0.00001 0.00000 -0.00001 2.01602 A56 2.11134 0.00000 0.00001 0.00000 0.00001 2.11135 A57 2.15581 0.00001 0.00000 0.00000 0.00000 2.15581 A58 1.99290 -0.00000 -0.00001 0.00000 -0.00001 1.99290 A59 1.88083 0.00000 0.00000 0.00000 0.00000 1.88083 A60 1.89787 0.00000 0.00000 0.00000 0.00000 1.89788 A61 1.90536 0.00000 0.00001 0.00000 0.00001 1.90537 A62 1.91020 -0.00000 -0.00001 0.00000 -0.00001 1.91019 A63 1.87288 -0.00000 0.00000 0.00000 0.00000 1.87288 A64 2.09968 0.00000 -0.00000 0.00000 -0.00000 2.09968 A65 2.10835 -0.00000 -0.00000 0.00000 -0.00000 2.10835 A66 2.07428 0.00000 0.00000 0.00000 0.00000 2.07429 A67 2.10700 -0.00000 -0.00000 0.00000 -0.00000 2.10700 A68 2.08779 -0.00000 -0.00000 0.00000 -0.00000 2.08779 A69 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A70 2.09449 -0.00000 -0.00000 0.00000 -0.00000 2.09449 A71 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A72 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A73 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A74 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A75 2.09654 0.00000 -0.00000 0.00000 -0.00000 2.09654 A76 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A77 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A78 2.09106 -0.00000 -0.00000 0.00000 -0.00000 2.09106 A79 2.10450 -0.00000 -0.00000 0.00000 -0.00000 2.10450 A80 2.09194 0.00000 -0.00000 0.00000 -0.00000 2.09194 A81 2.08674 -0.00000 0.00001 0.00000 0.00001 2.08675 A82 2.09364 0.00002 0.00002 0.00000 0.00002 2.09366 A83 2.12178 -0.00000 -0.00000 0.00000 -0.00000 2.12178 A84 2.06760 -0.00001 -0.00002 0.00000 -0.00002 2.06759 A85 2.06853 0.00000 -0.00001 0.00000 -0.00001 2.06852 A86 2.12471 0.00000 0.00001 0.00000 0.00001 2.12473 A87 2.08542 -0.00001 -0.00001 0.00000 -0.00001 2.08542 A88 2.09846 0.00000 0.00001 0.00000 0.00001 2.09847 A89 2.08673 -0.00000 -0.00000 0.00000 -0.00000 2.08673 A90 2.09799 -0.00000 -0.00000 0.00000 -0.00000 2.09799 A91 2.09598 -0.00000 -0.00000 0.00000 -0.00000 2.09598 A92 2.09057 0.00000 -0.00000 0.00000 -0.00000 2.09057 A93 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A94 2.09222 -0.00000 -0.00000 0.00000 -0.00000 2.09222 A95 2.09569 0.00000 0.00000 0.00000 0.00000 2.09570 A96 2.09526 -0.00000 -0.00000 0.00000 -0.00000 2.09526 A97 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A98 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A99 2.08921 -0.00000 -0.00000 0.00000 -0.00000 2.08921 A100 2.09722 0.00000 0.00000 0.00000 0.00000 2.09723 A101 2.09706 -0.00000 0.00000 0.00000 0.00000 2.09706 A102 2.08881 -0.00000 -0.00001 0.00000 -0.00001 2.08880 D1 3.12494 -0.00000 -0.00005 0.00000 -0.00005 3.12489 D2 -1.06330 -0.00000 -0.00005 0.00000 -0.00005 -1.06335 D3 1.01905 -0.00000 -0.00006 0.00000 -0.00006 1.01900 D4 -1.04463 0.00000 -0.00005 0.00000 -0.00005 -1.04468 D5 1.05031 0.00000 -0.00005 0.00000 -0.00005 1.05026 D6 3.13267 -0.00000 -0.00005 0.00000 -0.00005 3.13261 D7 1.09225 0.00000 -0.00005 0.00000 -0.00005 1.09221 D8 -3.09599 0.00000 -0.00004 0.00000 -0.00004 -3.09604 D9 -1.01364 -0.00000 -0.00005 0.00000 -0.00005 -1.01368 D10 -3.13199 0.00000 0.00000 0.00000 0.00000 -3.13199 D11 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02262 D12 1.06536 0.00000 -0.00000 0.00000 -0.00000 1.06536 D13 1.02719 0.00000 -0.00000 0.00000 -0.00000 1.02719 D14 3.13656 0.00000 -0.00000 0.00000 -0.00000 3.13656 D15 -1.05864 -0.00000 -0.00001 0.00000 -0.00001 -1.05865 D16 -1.05288 -0.00000 -0.00002 0.00000 -0.00002 -1.05289 D17 1.05650 -0.00000 -0.00002 0.00000 -0.00002 1.05648 D18 -3.13871 -0.00000 -0.00002 0.00000 -0.00002 -3.13873 D19 -3.11350 -0.00000 -0.00002 0.00000 -0.00002 -3.11352 D20 -1.03263 -0.00000 -0.00002 0.00000 -0.00002 -1.03265 D21 1.06084 -0.00000 -0.00002 0.00000 -0.00002 1.06082 D22 -1.00040 -0.00000 -0.00002 0.00000 -0.00002 -1.00042 D23 1.08047 0.00000 -0.00002 0.00000 -0.00002 1.08045 D24 -3.10924 -0.00000 -0.00002 0.00000 -0.00002 -3.10926 D25 1.03305 0.00000 -0.00001 0.00000 -0.00001 1.03304 D26 3.11392 0.00000 -0.00001 0.00000 -0.00001 3.11390 D27 -1.07580 0.00000 -0.00001 0.00000 -0.00001 -1.07581 D28 -1.04568 -0.00000 -0.00010 0.00000 -0.00010 -1.04577 D29 2.23062 -0.00000 -0.00025 0.00000 -0.00025 2.23036 D30 -3.11663 -0.00000 -0.00009 0.00000 -0.00009 -3.11672 D31 0.15966 -0.00000 -0.00025 0.00000 -0.00025 0.15941 D32 1.09434 -0.00000 -0.00010 0.00000 -0.00010 1.09424 D33 -1.91255 -0.00000 -0.00025 0.00000 -0.00025 -1.91281 D34 -3.10944 -0.00000 -0.00011 0.00000 -0.00011 -3.10955 D35 0.00915 -0.00000 -0.00009 0.00000 -0.00009 0.00906 D36 -0.09931 -0.00000 0.00005 0.00000 0.00005 -0.09926 D37 3.01929 -0.00000 0.00007 0.00000 0.00007 3.01935 D38 1.49128 -0.00000 -0.00002 0.00000 -0.00002 1.49127 D39 -0.84026 -0.00000 -0.00004 0.00000 -0.00004 -0.84030 D40 -2.80711 -0.00000 -0.00001 0.00000 -0.00001 -2.80713 D41 -1.62901 -0.00000 -0.00003 0.00000 -0.00003 -1.62904 D42 2.32263 -0.00000 -0.00006 0.00000 -0.00006 2.32257 D43 0.35578 -0.00000 -0.00003 0.00000 -0.00003 0.35575 D44 -0.05680 -0.00000 -0.00040 0.00000 -0.00040 -0.05721 D45 3.01978 -0.00000 -0.00036 0.00000 -0.00036 3.01942 D46 2.30602 -0.00000 -0.00039 0.00000 -0.00039 2.30563 D47 -0.90058 -0.00000 -0.00035 0.00000 -0.00035 -0.90093 D48 -1.99691 -0.00000 -0.00040 0.00000 -0.00040 -1.99731 D49 1.07968 -0.00000 -0.00036 0.00000 -0.00036 1.07932 D50 -1.75522 -0.00000 -0.00017 0.00000 -0.00017 -1.75540 D51 1.38826 -0.00001 -0.00002 0.00000 -0.00002 1.38824 D52 2.19125 -0.00001 -0.00021 0.00000 -0.00021 2.19104 D53 -0.94846 -0.00001 -0.00005 0.00000 -0.00005 -0.94851 D54 0.18963 -0.00001 -0.00020 0.00000 -0.00020 0.18943 D55 -2.95007 -0.00001 -0.00005 0.00000 -0.00005 -2.95012 D56 3.08873 0.00000 0.00004 0.00000 0.00004 3.08877 D57 -0.05928 -0.00000 0.00002 0.00000 0.00002 -0.05926 D58 0.01205 0.00000 0.00000 0.00000 0.00000 0.01205 D59 -3.13596 -0.00000 -0.00002 0.00000 -0.00002 -3.13598 D60 -3.09616 -0.00000 -0.00005 0.00000 -0.00005 -3.09621 D61 0.04377 -0.00000 -0.00007 0.00000 -0.00007 0.04370 D62 -0.01681 -0.00000 -0.00001 0.00000 -0.00001 -0.01682 D63 3.12312 -0.00000 -0.00003 0.00000 -0.00003 3.12309 D64 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D65 3.13689 -0.00000 -0.00000 0.00000 -0.00000 3.13689 D66 -3.13567 0.00000 0.00003 0.00000 0.00003 -3.13564 D67 0.00162 0.00000 0.00002 0.00000 0.00002 0.00164 D68 -0.00675 -0.00000 -0.00001 0.00000 -0.00001 -0.00676 D69 3.13840 -0.00000 -0.00001 0.00000 -0.00001 3.13840 D70 3.13917 -0.00000 -0.00000 0.00000 -0.00000 3.13917 D71 0.00114 0.00000 -0.00000 0.00000 -0.00000 0.00114 D72 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D73 -3.13249 0.00000 0.00001 0.00000 0.00001 -3.13248 D74 3.14007 0.00000 0.00000 0.00000 0.00000 3.14008 D75 0.00554 0.00000 0.00001 0.00000 0.00001 0.00555 D76 0.00991 0.00000 0.00000 0.00000 0.00000 0.00991 D77 -3.13003 0.00000 0.00003 0.00000 0.00003 -3.13001 D78 -3.13870 0.00000 -0.00000 0.00000 -0.00000 -3.13871 D79 0.00454 0.00000 0.00002 0.00000 0.00002 0.00456 D80 1.11163 -0.00001 -0.00019 0.00000 -0.00019 1.11144 D81 -3.05174 -0.00000 -0.00018 0.00000 -0.00018 -3.05192 D82 -1.02693 -0.00000 -0.00017 0.00000 -0.00017 -1.02710 D83 -2.03190 -0.00001 -0.00035 0.00000 -0.00035 -2.03225 D84 0.08791 -0.00000 -0.00034 0.00000 -0.00034 0.08757 D85 2.11272 -0.00000 -0.00033 0.00000 -0.00033 2.11239 D86 2.90085 0.00000 0.00003 0.00000 0.00003 2.90087 D87 -0.22116 -0.00000 -0.00001 0.00000 -0.00001 -0.22117 D88 -0.23870 -0.00000 0.00019 0.00000 0.00019 -0.23851 D89 2.92248 -0.00000 0.00015 0.00000 0.00015 2.92263 D90 -2.07701 0.00000 -0.00011 0.00000 -0.00011 -2.07712 D91 1.10996 0.00000 -0.00011 0.00000 -0.00011 1.10985 D92 2.09996 -0.00000 -0.00012 0.00000 -0.00012 2.09984 D93 -0.99625 -0.00000 -0.00011 0.00000 -0.00011 -0.99637 D94 0.05481 -0.00000 -0.00012 0.00000 -0.00012 0.05469 D95 -3.04140 -0.00000 -0.00012 0.00000 -0.00012 -3.04152 D96 -3.09843 -0.00000 0.00000 0.00000 0.00000 -3.09843 D97 0.03882 -0.00000 0.00000 0.00000 0.00000 0.03882 D98 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D99 3.13591 -0.00000 0.00000 0.00000 0.00000 3.13592 D100 3.09983 0.00000 -0.00000 0.00000 -0.00000 3.09982 D101 -0.04038 0.00000 -0.00001 0.00000 -0.00001 -0.04039 D102 0.00296 0.00000 -0.00000 0.00000 -0.00000 0.00296 D103 -3.13725 0.00000 -0.00001 0.00000 -0.00001 -3.13726 D104 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D105 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D106 -3.13811 0.00000 -0.00001 0.00000 -0.00001 -3.13812 D107 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D108 0.00146 0.00000 0.00001 0.00000 0.00001 0.00147 D109 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D110 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D111 -0.00097 -0.00000 -0.00001 0.00000 -0.00001 -0.00097 D112 0.00015 -0.00000 -0.00001 0.00000 -0.00001 0.00014 D113 3.13789 -0.00000 0.00001 0.00000 0.00001 3.13790 D114 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D115 -0.00340 0.00000 0.00001 0.00000 0.00001 -0.00339 D116 -0.00239 0.00000 0.00001 0.00000 0.00001 -0.00238 D117 3.13782 0.00000 0.00002 0.00000 0.00002 3.13784 D118 -3.14014 -0.00000 -0.00001 0.00000 -0.00001 -3.14015 D119 0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00007 D120 2.22243 -0.00000 -0.00012 0.00000 -0.00012 2.22231 D121 -1.02178 -0.00000 -0.00011 0.00000 -0.00011 -1.02189 D122 -0.93815 -0.00000 -0.00008 0.00000 -0.00008 -0.93823 D123 2.10082 -0.00000 -0.00007 0.00000 -0.00007 2.10075 D124 3.06549 0.00000 0.00001 0.00000 0.00001 3.06550 D125 -0.07876 0.00000 0.00001 0.00000 0.00001 -0.07876 D126 0.02415 0.00000 -0.00000 0.00000 -0.00000 0.02415 D127 -3.12010 0.00000 -0.00000 0.00000 -0.00000 -3.12010 D128 -3.04151 -0.00000 -0.00001 0.00000 -0.00001 -3.04152 D129 0.08568 -0.00000 -0.00000 0.00000 -0.00000 0.08568 D130 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D131 3.12369 -0.00000 0.00001 0.00000 0.00001 3.12369 D132 -0.02549 -0.00000 0.00000 0.00000 0.00000 -0.02549 D133 3.12397 -0.00000 -0.00000 0.00000 -0.00000 3.12397 D134 3.11878 0.00000 0.00000 0.00000 0.00000 3.11879 D135 -0.01494 0.00000 -0.00000 0.00000 -0.00000 -0.01495 D136 0.00605 -0.00000 -0.00000 0.00000 -0.00000 0.00604 D137 -3.13130 0.00000 0.00000 0.00000 0.00000 -3.13130 D138 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D139 0.00240 0.00000 0.00001 0.00000 0.00001 0.00241 D140 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D141 -3.12814 0.00000 0.00001 0.00000 0.00001 -3.12813 D142 -3.13125 -0.00000 -0.00000 0.00000 -0.00000 -3.13125 D143 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D144 -0.01582 0.00000 0.00000 0.00000 0.00000 -0.01582 D145 3.14010 0.00000 -0.00001 0.00000 -0.00001 3.14009 D146 3.12689 -0.00000 -0.00001 0.00000 -0.00001 3.12689 D147 -0.00037 -0.00000 -0.00001 0.00000 -0.00001 -0.00038 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-1.387751D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933073 0.004564 2.059733 2 6 0 -3.513739 1.392185 1.751076 3 1 0 -3.927129 1.429041 0.744349 4 1 0 -4.309124 1.623429 2.463010 5 1 0 -2.741925 2.159469 1.838730 6 6 0 -2.339713 -0.002666 3.474355 7 1 0 -1.910124 -0.978104 3.716038 8 1 0 -1.558970 0.754800 3.576023 9 1 0 -3.120198 0.213062 4.205298 10 6 0 -4.021146 -1.075625 1.949345 11 1 0 -3.614329 -2.058824 2.196646 12 1 0 -4.831239 -0.858316 2.649112 13 1 0 -4.435369 -1.111564 0.942398 14 7 0 -1.807650 -0.299979 1.140323 15 6 0 -1.862150 -0.369465 -0.197624 16 6 0 -0.549346 -0.749877 -0.935887 17 6 0 -0.326511 -2.260643 -1.043095 18 6 0 -1.188307 -3.191860 -0.466638 19 6 0 -0.980297 -4.558229 -0.642976 20 6 0 0.093311 -5.013351 -1.399460 21 6 0 0.955309 -4.090361 -1.986822 22 6 0 0.742140 -2.728009 -1.813863 23 1 0 1.416022 -2.023372 -2.286719 24 1 0 1.791413 -4.430762 -2.586143 25 1 0 0.256593 -6.075862 -1.534005 26 1 0 -1.659982 -5.265253 -0.182289 27 1 0 -2.027888 -2.862554 0.131190 28 7 0 0.677319 -0.014448 -0.533787 29 6 0 1.084957 1.083114 -1.434365 30 6 0 0.085279 2.219856 -1.520290 31 6 0 -0.508105 2.544362 -2.739832 32 6 0 -1.388700 3.619355 -2.839182 33 6 0 -1.685299 4.381468 -1.714654 34 6 0 -1.096463 4.065122 -0.491628 35 6 0 -0.217015 2.993306 -0.396463 36 1 0 0.238134 2.758088 0.558984 37 1 0 -1.320960 4.657344 0.387507 38 1 0 -2.370526 5.217484 -1.788150 39 1 0 -1.842279 3.857638 -3.793882 40 1 0 -0.278266 1.955717 -3.621266 41 1 0 2.034604 1.469689 -1.076771 42 1 0 1.256006 0.673137 -2.432123 43 6 0 1.359264 -0.354095 0.592571 44 6 0 2.745438 0.179536 0.820149 45 6 0 3.021690 0.824495 2.027640 46 6 0 4.313153 1.251421 2.313573 47 6 0 5.344520 1.010517 1.409200 48 6 0 5.078415 0.347560 0.214662 49 6 0 3.782119 -0.058865 -0.084674 50 1 0 3.583050 -0.573029 -1.017056 51 1 0 5.879272 0.146677 -0.486459 52 1 0 6.352776 1.334921 1.636618 53 1 0 4.515985 1.765511 3.245224 54 1 0 2.222387 0.992103 2.738931 55 8 0 0.874189 -1.116416 1.438812 56 1 0 -0.750075 -0.400082 -1.948060 57 8 0 -2.872426 -0.178380 -0.876753 58 1 0 -0.924034 -0.593920 1.551520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558417 0.1450844 0.1099265 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8465445339 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000026 -0.000009 -0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47664588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2437 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-13 for 3150 3141. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99975719 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001339 -0.000000364 0.000002566 2 6 0.000001689 -0.000004400 -0.000000125 3 1 0.000000016 -0.000000139 0.000001970 4 1 -0.000000931 -0.000000541 0.000001393 5 1 -0.000001144 -0.000000919 0.000001342 6 6 -0.000002848 0.000000028 -0.000000764 7 1 -0.000000790 0.000000034 0.000000804 8 1 -0.000000032 -0.000001046 0.000001482 9 1 -0.000000856 -0.000000331 0.000002056 10 6 0.000000753 0.000001030 0.000000335 11 1 0.000000112 -0.000000275 0.000001999 12 1 -0.000001002 0.000000376 0.000002588 13 1 0.000000568 0.000000438 0.000002208 14 7 0.000000361 0.000006429 0.000003310 15 6 -0.000006422 -0.000003743 -0.000001775 16 6 -0.000003453 -0.000004888 0.000005415 17 6 0.000001137 0.000001080 -0.000007502 18 6 0.000001743 0.000000011 0.000003785 19 6 -0.000000593 0.000003894 0.000000804 20 6 0.000000693 -0.000002084 -0.000000401 21 6 0.000000698 0.000003748 -0.000004544 22 6 -0.000000609 -0.000000889 0.000003859 23 1 0.000002457 -0.000000169 -0.000001581 24 1 0.000000343 0.000000915 -0.000000477 25 1 -0.000000416 0.000003422 -0.000000730 26 1 -0.000000258 0.000001917 -0.000000065 27 1 -0.000001092 0.000000658 0.000002914 28 7 0.000014050 0.000006567 0.000005737 29 6 -0.000006081 0.000005938 0.000006956 30 6 0.000007968 0.000000437 -0.000006987 31 6 -0.000001901 -0.000002848 -0.000000997 32 6 -0.000000304 -0.000000354 0.000000278 33 6 0.000001998 0.000000734 -0.000001293 34 6 -0.000000451 -0.000004623 -0.000001642 35 6 -0.000000972 -0.000003008 -0.000000959 36 1 -0.000001784 -0.000000597 0.000000463 37 1 -0.000001782 -0.000001443 -0.000000567 38 1 0.000000289 -0.000002420 0.000001077 39 1 0.000000455 -0.000000576 0.000000605 40 1 -0.000000012 -0.000002655 -0.000001554 41 1 0.000004746 0.000000295 -0.000001227 42 1 0.000003141 -0.000002521 -0.000002220 43 6 -0.000003476 0.000001123 -0.000006091 44 6 -0.000004015 0.000006034 -0.000004163 45 6 -0.000003876 -0.000002633 -0.000000690 46 6 -0.000001352 0.000001846 -0.000000982 47 6 -0.000002192 -0.000000548 -0.000000224 48 6 0.000005912 0.000001291 -0.000001422 49 6 -0.000001777 -0.000008836 -0.000002572 50 1 -0.000001098 0.000002063 -0.000002715 51 1 0.000000141 -0.000000106 -0.000002840 52 1 0.000000880 -0.000001324 -0.000002480 53 1 0.000000327 -0.000000619 -0.000000388 54 1 0.000000800 -0.000001895 -0.000000750 55 8 -0.000002813 -0.000002207 0.000002358 56 1 0.000000396 0.000000897 0.000002459 57 8 0.000003529 0.000007257 0.000002888 58 1 0.000000470 0.000000537 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014050 RMS 0.000002925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018787 RMS 0.000002431 Search for a local minimum. Step number 83 out of a maximum of 319 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= 1.25D-09 DEPred=-1.39D-08 R=-9.02D-02 Trust test=-9.02D-02 RLast= 1.38D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 -1 -1 0 1 1 -1 -1 0 1 -1 1 -1 1 0 1 ITU= 1 1 -1 0 -1 -1 0 0 0 1 1 0 -1 -1 1 1 1 0 -1 1 ITU= 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 1 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 0 0 Eigenvalues --- 0.00104 0.00184 0.00217 0.00304 0.00342 Eigenvalues --- 0.00365 0.00400 0.00646 0.00888 0.01080 Eigenvalues --- 0.01434 0.01723 0.01732 0.01869 0.02076 Eigenvalues --- 0.02123 0.02206 0.02231 0.02262 0.02269 Eigenvalues --- 0.02285 0.02288 0.02291 0.02296 0.02302 Eigenvalues --- 0.02303 0.02306 0.02307 0.02308 0.02310 Eigenvalues --- 0.02315 0.02317 0.02325 0.02331 0.02356 Eigenvalues --- 0.02380 0.02432 0.02465 0.02623 0.03190 Eigenvalues --- 0.04336 0.04641 0.04794 0.05419 0.05519 Eigenvalues --- 0.05535 0.05557 0.05617 0.05685 0.05693 Eigenvalues --- 0.05731 0.05964 0.06519 0.06608 0.06774 Eigenvalues --- 0.06861 0.08499 0.10339 0.13246 0.14325 Eigenvalues --- 0.15318 0.15406 0.15567 0.15725 0.15819 Eigenvalues --- 0.15918 0.15940 0.15959 0.15994 0.15997 Eigenvalues --- 0.15997 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16008 0.16014 0.16023 0.16025 0.16036 Eigenvalues --- 0.16052 0.16079 0.16129 0.16232 0.16397 Eigenvalues --- 0.16757 0.18818 0.21272 0.21509 0.21884 Eigenvalues --- 0.21966 0.22011 0.22015 0.22106 0.22366 Eigenvalues --- 0.22849 0.22967 0.23201 0.23595 0.24266 Eigenvalues --- 0.24295 0.25525 0.25903 0.26828 0.28776 Eigenvalues --- 0.29051 0.29396 0.29552 0.29843 0.30779 Eigenvalues --- 0.31239 0.31946 0.32909 0.34019 0.34314 Eigenvalues --- 0.34854 0.35032 0.35049 0.35063 0.35112 Eigenvalues --- 0.35144 0.35187 0.35223 0.35322 0.35424 Eigenvalues --- 0.35786 0.35876 0.35959 0.35965 0.35976 Eigenvalues --- 0.35979 0.35994 0.36004 0.36012 0.36012 Eigenvalues --- 0.36029 0.36092 0.36149 0.36365 0.36533 Eigenvalues --- 0.37563 0.38971 0.40075 0.41830 0.42721 Eigenvalues --- 0.43591 0.43648 0.43778 0.43986 0.44210 Eigenvalues --- 0.44735 0.45374 0.47129 0.47562 0.48095 Eigenvalues --- 0.48180 0.48279 0.48400 0.48472 0.48538 Eigenvalues --- 0.48757 0.49167 0.50889 0.59217 0.66726 Eigenvalues --- 0.78325 0.92742 0.95339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.55008953D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 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 DidBck=T Rises=T En-DIIS coefs: 0.40626 0.59374 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026147 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 -0.00000 0.00000 0.00000 0.00000 2.90178 R2 2.89892 0.00000 -0.00000 0.00000 -0.00000 2.89892 R3 2.90483 0.00000 -0.00000 0.00000 -0.00000 2.90483 R4 2.80587 -0.00000 0.00000 0.00000 0.00000 2.80587 R5 2.05776 0.00000 -0.00000 0.00000 -0.00000 2.05776 R6 2.06401 0.00000 -0.00000 0.00000 -0.00000 2.06401 R7 2.06327 0.00000 -0.00000 0.00000 -0.00000 2.06327 R8 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R9 2.06461 0.00000 -0.00000 0.00000 -0.00000 2.06461 R10 2.06142 0.00000 -0.00000 0.00000 -0.00000 2.06142 R11 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R12 2.06417 0.00000 -0.00000 0.00000 -0.00000 2.06417 R13 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 R14 2.53385 0.00000 0.00000 0.00000 0.00000 2.53385 R15 1.92368 0.00000 -0.00000 0.00000 -0.00000 1.92368 R16 2.93559 0.00001 -0.00000 0.00000 -0.00000 2.93559 R17 2.32857 0.00001 -0.00000 0.00000 -0.00000 2.32857 R18 2.89293 0.00000 0.00000 0.00000 0.00000 2.89293 R19 2.80753 -0.00000 -0.00000 0.00000 -0.00000 2.80752 R20 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R21 2.63355 -0.00000 0.00000 0.00000 0.00000 2.63355 R22 2.64192 0.00000 -0.00000 0.00000 -0.00000 2.64192 R23 2.63298 0.00000 -0.00000 0.00000 -0.00000 2.63298 R24 2.04469 0.00000 -0.00000 0.00000 -0.00000 2.04469 R25 2.62668 0.00000 -0.00000 0.00000 -0.00000 2.62668 R26 2.04762 0.00000 -0.00000 0.00000 -0.00000 2.04762 R27 2.63205 -0.00000 -0.00000 0.00000 -0.00000 2.63205 R28 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 R29 2.62622 0.00000 -0.00000 0.00000 -0.00000 2.62621 R30 2.04766 0.00000 -0.00000 0.00000 -0.00000 2.04765 R31 2.04774 0.00000 -0.00000 0.00000 -0.00000 2.04774 R32 2.79133 -0.00000 0.00000 0.00000 0.00000 2.79133 R33 2.56968 0.00002 -0.00000 0.00000 -0.00000 2.56967 R34 2.86524 -0.00001 0.00001 0.00000 0.00001 2.86525 R35 2.05202 -0.00000 0.00000 0.00000 0.00000 2.05202 R36 2.06392 0.00000 -0.00000 0.00000 -0.00000 2.06392 R37 2.63526 -0.00000 0.00000 0.00000 0.00000 2.63527 R38 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R39 2.63271 0.00000 -0.00000 0.00000 -0.00000 2.63271 R40 2.04951 0.00000 -0.00000 0.00000 -0.00000 2.04951 R41 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R42 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R43 2.63384 0.00000 -0.00000 0.00000 -0.00000 2.63384 R44 2.04742 0.00000 -0.00000 0.00000 -0.00000 2.04742 R45 2.62616 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13840 D70 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D71 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D72 0.00204 0.00000 -0.00000 0.00000 -0.00000 0.00204 D73 -3.13248 0.00000 -0.00001 0.00000 -0.00001 -3.13249 D74 3.14008 0.00000 -0.00000 0.00000 -0.00000 3.14007 D75 0.00555 0.00000 -0.00001 0.00000 -0.00001 0.00554 D76 0.00991 0.00000 -0.00000 0.00000 -0.00000 0.00991 D77 -3.13001 0.00000 -0.00002 0.00000 -0.00002 -3.13002 D78 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D79 0.00456 0.00000 -0.00001 0.00000 -0.00001 0.00455 D80 1.11144 -0.00000 0.00011 0.00000 0.00011 1.11156 D81 -3.05192 -0.00000 0.00011 0.00000 0.00011 -3.05182 D82 -1.02710 -0.00000 0.00010 0.00000 0.00010 -1.02700 D83 -2.03225 -0.00000 0.00021 0.00000 0.00021 -2.03204 D84 0.08757 -0.00000 0.00020 0.00000 0.00020 0.08777 D85 2.11239 -0.00000 0.00019 0.00000 0.00019 2.11259 D86 2.90087 0.00000 -0.00002 0.00000 -0.00002 2.90086 D87 -0.22117 -0.00000 0.00001 0.00000 0.00001 -0.22116 D88 -0.23851 0.00000 -0.00012 0.00000 -0.00012 -0.23862 D89 2.92263 -0.00000 -0.00009 0.00000 -0.00009 2.92254 D90 -2.07712 0.00000 0.00007 0.00000 0.00007 -2.07706 D91 1.10985 0.00000 0.00006 0.00000 0.00006 1.10992 D92 2.09984 -0.00000 0.00007 0.00000 0.00007 2.09991 D93 -0.99637 -0.00000 0.00007 0.00000 0.00007 -0.99630 D94 0.05469 -0.00000 0.00007 0.00000 0.00007 0.05477 D95 -3.04152 -0.00000 0.00007 0.00000 0.00007 -3.04145 D96 -3.09843 -0.00000 -0.00000 0.00000 -0.00000 -3.09843 D97 0.03882 -0.00000 -0.00000 0.00000 -0.00000 0.03882 D98 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D99 3.13592 -0.00000 -0.00000 0.00000 -0.00000 3.13591 D100 3.09982 0.00000 0.00000 0.00000 0.00000 3.09982 D101 -0.04039 0.00000 0.00001 0.00000 0.00001 -0.04039 D102 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D103 -3.13726 0.00000 0.00001 0.00000 0.00001 -3.13725 D104 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D105 -3.14032 0.00000 -0.00000 0.00000 -0.00000 -3.14033 D106 -3.13812 0.00000 0.00000 0.00000 0.00000 -3.13811 D107 0.00561 0.00000 -0.00000 0.00000 -0.00000 0.00561 D108 0.00147 0.00000 -0.00001 0.00000 -0.00001 0.00146 D109 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D110 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D111 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D112 0.00014 -0.00000 0.00001 0.00000 0.00001 0.00015 D113 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D114 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D115 -0.00339 0.00000 -0.00001 0.00000 -0.00001 -0.00340 D116 -0.00238 0.00000 -0.00000 0.00000 -0.00000 -0.00239 D117 3.13784 0.00000 -0.00001 0.00000 -0.00001 3.13783 D118 -3.14015 -0.00000 0.00001 0.00000 0.00001 -3.14014 D119 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D120 2.22231 -0.00000 0.00007 0.00000 0.00007 2.22238 D121 -1.02189 -0.00000 0.00007 0.00000 0.00007 -1.02183 D122 -0.93823 -0.00000 0.00005 0.00000 0.00005 -0.93818 D123 2.10075 -0.00000 0.00004 0.00000 0.00004 2.10079 D124 3.06550 0.00000 -0.00000 0.00000 -0.00000 3.06549 D125 -0.07876 0.00000 -0.00001 0.00000 -0.00001 -0.07876 D126 0.02415 0.00000 0.00000 0.00000 0.00000 0.02415 D127 -3.12010 -0.00000 0.00000 0.00000 0.00000 -3.12010 D128 -3.04152 -0.00000 0.00001 0.00000 0.00001 -3.04152 D129 0.08568 -0.00000 0.00000 0.00000 0.00000 0.08568 D130 -0.00351 -0.00000 -0.00000 0.00000 -0.00000 -0.00351 D131 3.12369 -0.00000 -0.00000 0.00000 -0.00000 3.12369 D132 -0.02549 -0.00000 -0.00000 0.00000 -0.00000 -0.02549 D133 3.12397 -0.00000 0.00000 0.00000 0.00000 3.12397 D134 3.11879 0.00000 -0.00000 0.00000 -0.00000 3.11878 D135 -0.01495 0.00000 0.00000 0.00000 0.00000 -0.01494 D136 0.00604 -0.00000 0.00000 0.00000 0.00000 0.00605 D137 -3.13130 0.00000 -0.00000 0.00000 -0.00000 -3.13130 D138 3.13975 0.00000 -0.00000 0.00000 -0.00000 3.13975 D139 0.00241 0.00000 -0.00000 0.00000 -0.00000 0.00241 D140 0.01459 0.00000 -0.00000 0.00000 -0.00000 0.01459 D141 -3.12813 0.00000 -0.00000 0.00000 -0.00000 -3.12813 D142 -3.13125 -0.00000 0.00000 0.00000 0.00000 -3.13125 D143 0.00921 0.00000 -0.00000 0.00000 -0.00000 0.00921 D144 -0.01582 0.00000 -0.00000 0.00000 -0.00000 -0.01582 D145 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D146 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D147 -0.00038 0.00000 0.00001 0.00000 0.00001 -0.00037 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-7.440663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,6) 1.534 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5372 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0909 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0924 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0894 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3409 -DE/DX = 0.0 ! ! R15 R(14,58) 1.018 -DE/DX = 0.0 ! ! R16 R(15,16) 1.5534 -DE/DX = 0.0 ! ! R17 R(15,57) 1.2322 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5309 -DE/DX = 0.0 ! ! R19 R(16,28) 1.4857 -DE/DX = 0.0 ! ! R20 R(16,56) 1.0896 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3936 -DE/DX = 0.0 ! ! R22 R(17,22) 1.398 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R24 R(18,27) 1.082 -DE/DX = 0.0 ! ! R25 R(19,20) 1.39 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0836 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3928 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3897 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0836 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4771 -DE/DX = 0.0 ! ! R33 R(28,43) 1.3598 -DE/DX = 0.0 ! ! R34 R(29,30) 1.5162 -DE/DX = 0.0 ! ! R35 R(29,41) 1.0859 -DE/DX = 0.0 ! ! R36 R(29,42) 1.0922 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3945 -DE/DX = 0.0 ! ! R38 R(30,35) 1.3974 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3932 -DE/DX = 0.0 ! ! R40 R(31,40) 1.0846 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3904 -DE/DX = 0.0 ! ! R42 R(32,39) 1.0835 -DE/DX = 0.0 ! ! R43 R(33,34) 1.3938 -DE/DX = 0.0 ! ! R44 R(33,38) 1.0834 -DE/DX = 0.0 ! ! R45 R(34,35) 1.3897 -DE/DX = 0.0 ! ! R46 R(34,37) 1.0835 -DE/DX = 0.0 ! ! R47 R(35,36) 1.0841 -DE/DX = 0.0 ! ! R48 R(43,44) 1.5027 -DE/DX = 0.0 ! ! R49 R(43,55) 1.238 -DE/DX = 0.0 ! ! R50 R(44,45) 1.3965 -DE/DX = 0.0 ! ! R51 R(44,49) 1.3965 -DE/DX = 0.0 ! ! R52 R(45,46) 1.3899 -DE/DX = 0.0 ! ! R53 R(45,54) 1.083 -DE/DX = 0.0 ! ! R54 R(46,47) 1.3927 -DE/DX = 0.0 ! ! R55 R(46,53) 1.0832 -DE/DX = 0.0 ! ! R56 R(47,48) 1.3918 -DE/DX = 0.0 ! ! R57 R(47,52) 1.0833 -DE/DX = 0.0 ! ! R58 R(48,49) 1.3911 -DE/DX = 0.0 ! ! R59 R(48,51) 1.0832 -DE/DX = 0.0 ! ! R60 R(49,50) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6263 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.6654 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.3345 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.6759 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.0734 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.36 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0987 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.6136 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.585 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.6021 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5902 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2802 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.1105 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.0359 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.8906 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5008 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.0328 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1693 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.6467 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.8252 -DE/DX = 0.0 ! ! A21 A(1,10,13) 111.0203 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.0723 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.7328 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.4641 -DE/DX = 0.0 ! ! A25 A(1,14,15) 126.7047 -DE/DX = 0.0 ! ! A26 A(1,14,58) 117.8413 -DE/DX = 0.0 ! ! A27 A(15,14,58) 115.0481 -DE/DX = 0.0 ! ! A28 A(14,15,16) 116.9075 -DE/DX = 0.0 ! ! A29 A(14,15,57) 125.1158 -DE/DX = 0.0 ! ! A30 A(16,15,57) 117.9643 -DE/DX = 0.0 ! ! A31 A(15,16,17) 113.4507 -DE/DX = 0.0 ! ! A32 A(15,16,28) 116.6098 -DE/DX = 0.0 ! ! A33 A(15,16,56) 101.9571 -DE/DX = 0.0 ! ! A34 A(17,16,28) 112.7854 -DE/DX = 0.0 ! ! A35 A(17,16,56) 106.1758 -DE/DX = 0.0 ! ! A36 A(28,16,56) 104.1593 -DE/DX = 0.0 ! ! A37 A(16,17,18) 122.714 -DE/DX = 0.0 ! ! A38 A(16,17,22) 118.6713 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.513 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.7044 -DE/DX = 0.0 ! ! A41 A(17,18,27) 120.3325 -DE/DX = 0.0 ! ! A42 A(19,18,27) 118.9621 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.3506 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.5004 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.1486 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.377 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.3399 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.2828 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.1462 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.173 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.6796 -DE/DX = 0.0 ! ! A52 A(17,22,21) 120.9023 -DE/DX = 0.0 ! ! A53 A(17,22,23) 119.9045 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.1932 -DE/DX = 0.0 ! ! A55 A(16,28,29) 115.5095 -DE/DX = 0.0 ! ! A56 A(16,28,43) 120.9714 -DE/DX = 0.0 ! ! A57 A(29,28,43) 123.5189 -DE/DX = 0.0 ! ! A58 A(28,29,30) 114.1845 -DE/DX = 0.0 ! ! A59 A(28,29,41) 107.7638 -DE/DX = 0.0 ! ! A60 A(28,29,42) 108.7403 -DE/DX = 0.0 ! ! A61 A(30,29,41) 109.1695 -DE/DX = 0.0 ! ! A62 A(30,29,42) 109.4457 -DE/DX = 0.0 ! ! A63 A(41,29,42) 107.3081 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.3028 -DE/DX = 0.0 ! ! A65 A(29,30,35) 120.7995 -DE/DX = 0.0 ! ! A66 A(31,30,35) 118.8478 -DE/DX = 0.0 ! ! A67 A(30,31,32) 120.7222 -DE/DX = 0.0 ! ! A68 A(30,31,40) 119.6214 -DE/DX = 0.0 ! ! A69 A(32,31,40) 119.656 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.0054 -DE/DX = 0.0 ! ! A71 A(31,32,39) 119.8105 -DE/DX = 0.0 ! ! A72 A(33,32,39) 120.1839 -DE/DX = 0.0 ! ! A73 A(32,33,34) 119.6798 -DE/DX = 0.0 ! ! A74 A(32,33,38) 120.1972 -DE/DX = 0.0 ! ! A75 A(34,33,38) 120.123 -DE/DX = 0.0 ! ! A76 A(33,34,35) 120.1655 -DE/DX = 0.0 ! ! A77 A(33,34,37) 120.0254 -DE/DX = 0.0 ! ! A78 A(35,34,37) 119.8087 -DE/DX = 0.0 ! ! A79 A(30,35,34) 120.5791 -DE/DX = 0.0 ! ! A80 A(30,35,36) 119.8592 -DE/DX = 0.0 ! ! A81 A(34,35,36) 119.5617 -DE/DX = 0.0 ! ! A82 A(28,43,44) 119.958 -DE/DX = 0.0 ! ! A83 A(28,43,55) 121.5688 -DE/DX = 0.0 ! ! A84 A(44,43,55) 118.464 -DE/DX = 0.0 ! ! A85 A(43,44,45) 118.5175 -DE/DX = 0.0 ! ! A86 A(43,44,49) 121.7378 -DE/DX = 0.0 ! ! A87 A(45,44,49) 119.4856 -DE/DX = 0.0 ! ! A88 A(44,45,46) 120.2333 -DE/DX = 0.0 ! ! A89 A(44,45,54) 119.5607 -DE/DX = 0.0 ! ! A90 A(46,45,54) 120.2059 -DE/DX = 0.0 ! ! A91 A(45,46,47) 120.0906 -DE/DX = 0.0 ! ! A92 A(45,46,53) 119.7808 -DE/DX = 0.0 ! ! A93 A(47,46,53) 120.127 -DE/DX = 0.0 ! ! A94 A(46,47,48) 119.8753 -DE/DX = 0.0 ! ! A95 A(46,47,52) 120.0746 -DE/DX = 0.0 ! ! A96 A(48,47,52) 120.0497 -DE/DX = 0.0 ! ! A97 A(47,48,49) 120.1319 -DE/DX = 0.0 ! ! A98 A(47,48,51) 120.1653 -DE/DX = 0.0 ! ! A99 A(49,48,51) 119.7027 -DE/DX = 0.0 ! ! A100 A(44,49,48) 120.1623 -DE/DX = 0.0 ! ! A101 A(44,49,50) 120.1529 -DE/DX = 0.0 ! ! A102 A(48,49,50) 119.6797 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.043 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.9257 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 58.3842 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.8558 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.1755 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 179.4854 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 62.5789 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -177.3898 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -58.0799 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -179.4496 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -58.5916 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 61.0407 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 58.8536 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 179.7117 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.6561 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.3263 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.5318 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -179.836 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -178.3916 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -59.1666 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.7807 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -57.3198 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 61.9052 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -178.1475 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 59.1886 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 178.4136 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -61.6392 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -59.9184 -DE/DX = 0.0 ! ! D29 D(2,1,14,58) 127.7904 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -178.575 -DE/DX = 0.0 ! ! D31 D(6,1,14,58) 9.1337 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) 62.6955 -DE/DX = 0.0 ! ! D33 D(10,1,14,58) -109.5957 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) -178.1642 -DE/DX = 0.0 ! ! D35 D(1,14,15,57) 0.5192 -DE/DX = 0.0 ! ! D36 D(58,14,15,16) -5.6872 -DE/DX = 0.0 ! ! D37 D(58,14,15,57) 172.9962 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 85.4433 -DE/DX = 0.0 ! ! D39 D(14,15,16,28) -48.1457 -DE/DX = 0.0 ! ! D40 D(14,15,16,56) -160.8366 -DE/DX = 0.0 ! ! D41 D(57,15,16,17) -93.3373 -DE/DX = 0.0 ! ! D42 D(57,15,16,28) 133.0737 -DE/DX = 0.0 ! ! D43 D(57,15,16,56) 20.3827 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) -3.2776 -DE/DX = 0.0 ! ! D45 D(15,16,17,22) 173.0001 -DE/DX = 0.0 ! ! D46 D(28,16,17,18) 132.1027 -DE/DX = 0.0 ! ! D47 D(28,16,17,22) -51.6196 -DE/DX = 0.0 ! ! D48 D(56,16,17,18) -114.4374 -DE/DX = 0.0 ! ! D49 D(56,16,17,22) 61.8403 -DE/DX = 0.0 ! ! D50 D(15,16,28,29) -100.5768 -DE/DX = 0.0 ! ! D51 D(15,16,28,43) 79.5402 -DE/DX = 0.0 ! ! D52 D(17,16,28,29) 125.5374 -DE/DX = 0.0 ! ! D53 D(17,16,28,43) -54.3457 -DE/DX = 0.0 ! ! D54 D(56,16,28,29) 10.8537 -DE/DX = 0.0 ! ! D55 D(56,16,28,43) -169.0294 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 176.9736 -DE/DX = 0.0 ! ! D57 D(16,17,18,27) -3.3953 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) 0.6903 -DE/DX = 0.0 ! ! D59 D(22,17,18,27) -179.6786 -DE/DX = 0.0 ! ! D60 D(16,17,22,21) -177.3996 -DE/DX = 0.0 ! ! D61 D(16,17,22,23) 2.5039 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) -0.9636 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) 178.9399 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) -0.0228 -DE/DX = 0.0 ! ! D65 D(17,18,19,26) 179.7304 -DE/DX = 0.0 ! ! D66 D(27,18,19,20) -179.6589 -DE/DX = 0.0 ! ! D67 D(27,18,19,26) 0.0942 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) -0.3873 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) 179.8168 -DE/DX = 0.0 ! ! D70 D(26,19,20,21) 179.8611 -DE/DX = 0.0 ! ! D71 D(26,19,20,25) 0.0652 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) 0.1171 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) -179.4782 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) 179.9131 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) 0.3178 -DE/DX = 0.0 ! ! D76 D(20,21,22,17) 0.5681 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) -179.3361 -DE/DX = 0.0 ! ! D78 D(24,21,22,17) -179.8347 -DE/DX = 0.0 ! ! D79 D(24,21,22,23) 0.2611 -DE/DX = 0.0 ! ! D80 D(16,28,29,30) 63.6811 -DE/DX = 0.0 ! ! D81 D(16,28,29,41) -174.8622 -DE/DX = 0.0 ! ! D82 D(16,28,29,42) -58.8486 -DE/DX = 0.0 ! ! D83 D(43,28,29,30) -116.4392 -DE/DX = 0.0 ! ! D84 D(43,28,29,41) 5.0175 -DE/DX = 0.0 ! ! D85 D(43,28,29,42) 121.0311 -DE/DX = 0.0 ! ! D86 D(16,28,43,44) 166.2078 -DE/DX = 0.0 ! ! D87 D(16,28,43,55) -12.6722 -DE/DX = 0.0 ! ! D88 D(29,28,43,44) -13.6656 -DE/DX = 0.0 ! ! D89 D(29,28,43,55) 167.4544 -DE/DX = 0.0 ! ! D90 D(28,29,30,31) -119.0103 -DE/DX = 0.0 ! ! D91 D(28,29,30,35) 63.5897 -DE/DX = 0.0 ! ! D92 D(41,29,30,31) 120.3122 -DE/DX = 0.0 ! ! D93 D(41,29,30,35) -57.0877 -DE/DX = 0.0 ! ! D94 D(42,29,30,31) 3.1337 -DE/DX = 0.0 ! ! D95 D(42,29,30,35) -174.2663 -DE/DX = 0.0 ! ! D96 D(29,30,31,32) -177.5271 -DE/DX = 0.0 ! ! D97 D(29,30,31,40) 2.2245 -DE/DX = 0.0 ! ! D98 D(35,30,31,32) -0.0768 -DE/DX = 0.0 ! ! D99 D(35,30,31,40) 179.6748 -DE/DX = 0.0 ! ! D100 D(29,30,35,34) 177.6067 -DE/DX = 0.0 ! ! D101 D(29,30,35,36) -2.3144 -DE/DX = 0.0 ! ! D102 D(31,30,35,34) 0.1695 -DE/DX = 0.0 ! ! D103 D(31,30,35,36) -179.7516 -DE/DX = 0.0 ! ! D104 D(30,31,32,33) -0.0493 -DE/DX = 0.0 ! ! D105 D(30,31,32,39) -179.9272 -DE/DX = 0.0 ! ! D106 D(40,31,32,33) -179.8008 -DE/DX = 0.0 ! ! D107 D(40,31,32,39) 0.3213 -DE/DX = 0.0 ! ! D108 D(31,32,33,34) 0.0841 -DE/DX = 0.0 ! ! D109 D(31,32,33,38) -179.9332 -DE/DX = 0.0 ! ! D110 D(39,32,33,34) 179.9615 -DE/DX = 0.0 ! ! D111 D(39,32,33,38) -0.0557 -DE/DX = 0.0 ! ! D112 D(32,33,34,35) 0.0081 -DE/DX = 0.0 ! ! D113 D(32,33,34,37) 179.7885 -DE/DX = 0.0 ! ! D114 D(38,33,34,35) -179.9747 -DE/DX = 0.0 ! ! D115 D(38,33,34,37) -0.1942 -DE/DX = 0.0 ! ! D116 D(33,34,35,30) -0.1364 -DE/DX = 0.0 ! ! D117 D(33,34,35,36) 179.7849 -DE/DX = 0.0 ! ! D118 D(37,34,35,30) -179.9174 -DE/DX = 0.0 ! ! D119 D(37,34,35,36) 0.004 -DE/DX = 0.0 ! ! D120 D(28,43,44,45) 127.3289 -DE/DX = 0.0 ! ! D121 D(28,43,44,49) -58.5503 -DE/DX = 0.0 ! ! D122 D(55,43,44,45) -53.7565 -DE/DX = 0.0 ! ! D123 D(55,43,44,49) 120.3643 -DE/DX = 0.0 ! ! D124 D(43,44,45,46) 175.6401 -DE/DX = 0.0 ! ! D125 D(43,44,45,54) -4.5124 -DE/DX = 0.0 ! ! D126 D(49,44,45,46) 1.3837 -DE/DX = 0.0 ! ! D127 D(49,44,45,54) -178.7688 -DE/DX = 0.0 ! ! D128 D(43,44,49,48) -174.2664 -DE/DX = 0.0 ! ! D129 D(43,44,49,50) 4.9091 -DE/DX = 0.0 ! ! D130 D(45,44,49,48) -0.2012 -DE/DX = 0.0 ! ! D131 D(45,44,49,50) 178.9743 -DE/DX = 0.0 ! ! D132 D(44,45,46,47) -1.4602 -DE/DX = 0.0 ! ! D133 D(44,45,46,53) 178.9901 -DE/DX = 0.0 ! ! D134 D(54,45,46,47) 178.6933 -DE/DX = 0.0 ! ! D135 D(54,45,46,53) -0.8564 -DE/DX = 0.0 ! ! D136 D(45,46,47,48) 0.3463 -DE/DX = 0.0 ! ! D137 D(45,46,47,52) -179.41 -DE/DX = 0.0 ! ! D138 D(53,46,47,48) 179.8944 -DE/DX = 0.0 ! ! D139 D(53,46,47,52) 0.1381 -DE/DX = 0.0 ! ! D140 D(46,47,48,49) 0.836 -DE/DX = 0.0 ! ! D141 D(46,47,48,51) -179.2285 -DE/DX = 0.0 ! ! D142 D(52,47,48,49) -179.4077 -DE/DX = 0.0 ! ! D143 D(52,47,48,51) 0.5278 -DE/DX = 0.0 ! ! D144 D(47,48,49,44) -0.9067 -DE/DX = 0.0 ! ! D145 D(47,48,49,50) 179.9139 -DE/DX = 0.0 ! ! D146 D(51,48,49,44) 179.1575 -DE/DX = 0.0 ! ! D147 D(51,48,49,50) -0.0219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933073 0.004564 2.059733 2 6 0 -3.513739 1.392185 1.751076 3 1 0 -3.927129 1.429041 0.744349 4 1 0 -4.309124 1.623429 2.463010 5 1 0 -2.741925 2.159469 1.838730 6 6 0 -2.339713 -0.002666 3.474355 7 1 0 -1.910124 -0.978104 3.716038 8 1 0 -1.558970 0.754800 3.576023 9 1 0 -3.120198 0.213062 4.205298 10 6 0 -4.021146 -1.075625 1.949345 11 1 0 -3.614329 -2.058824 2.196646 12 1 0 -4.831239 -0.858316 2.649112 13 1 0 -4.435369 -1.111564 0.942398 14 7 0 -1.807650 -0.299979 1.140323 15 6 0 -1.862150 -0.369465 -0.197624 16 6 0 -0.549346 -0.749877 -0.935887 17 6 0 -0.326511 -2.260643 -1.043095 18 6 0 -1.188307 -3.191860 -0.466638 19 6 0 -0.980297 -4.558229 -0.642976 20 6 0 0.093311 -5.013351 -1.399460 21 6 0 0.955309 -4.090361 -1.986822 22 6 0 0.742140 -2.728009 -1.813863 23 1 0 1.416022 -2.023372 -2.286719 24 1 0 1.791413 -4.430762 -2.586143 25 1 0 0.256593 -6.075862 -1.534005 26 1 0 -1.659982 -5.265253 -0.182289 27 1 0 -2.027888 -2.862554 0.131190 28 7 0 0.677319 -0.014448 -0.533787 29 6 0 1.084957 1.083114 -1.434365 30 6 0 0.085279 2.219856 -1.520290 31 6 0 -0.508105 2.544362 -2.739832 32 6 0 -1.388700 3.619355 -2.839182 33 6 0 -1.685299 4.381468 -1.714654 34 6 0 -1.096463 4.065122 -0.491628 35 6 0 -0.217015 2.993306 -0.396463 36 1 0 0.238134 2.758088 0.558984 37 1 0 -1.320960 4.657344 0.387507 38 1 0 -2.370526 5.217484 -1.788150 39 1 0 -1.842279 3.857638 -3.793882 40 1 0 -0.278266 1.955717 -3.621266 41 1 0 2.034604 1.469689 -1.076771 42 1 0 1.256006 0.673137 -2.432123 43 6 0 1.359264 -0.354095 0.592571 44 6 0 2.745438 0.179536 0.820149 45 6 0 3.021690 0.824495 2.027640 46 6 0 4.313153 1.251421 2.313573 47 6 0 5.344520 1.010517 1.409200 48 6 0 5.078415 0.347560 0.214662 49 6 0 3.782119 -0.058865 -0.084674 50 1 0 3.583050 -0.573029 -1.017056 51 1 0 5.879272 0.146677 -0.486459 52 1 0 6.352776 1.334921 1.636618 53 1 0 4.515985 1.765511 3.245224 54 1 0 2.222387 0.992103 2.738931 55 8 0 0.874189 -1.116416 1.438812 56 1 0 -0.750075 -0.400082 -1.948060 57 8 0 -2.872426 -0.178380 -0.876753 58 1 0 -0.924034 -0.593920 1.551520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558417 0.1450844 0.1099265 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11185 -19.09633 -14.36867 -14.33364 -10.29461 Alpha occ. eigenvalues -- -10.27936 -10.23716 -10.22448 -10.22327 -10.20042 Alpha occ. eigenvalues -- -10.19744 -10.19238 -10.19076 -10.18911 -10.18660 Alpha occ. eigenvalues -- -10.18597 -10.18550 -10.18190 -10.18159 -10.18108 Alpha occ. eigenvalues -- -10.18105 -10.18081 -10.18042 -10.18034 -10.18013 Alpha occ. eigenvalues -- -10.17975 -10.17875 -10.16280 -10.15679 -10.15543 Alpha occ. eigenvalues -- -1.06323 -1.04422 -0.95904 -0.93100 -0.87629 Alpha occ. eigenvalues -- -0.87199 -0.86744 -0.81006 -0.78996 -0.78393 Alpha occ. eigenvalues -- -0.76856 -0.76368 -0.75735 -0.75664 -0.71968 Alpha occ. eigenvalues -- -0.70618 -0.69623 -0.69111 -0.64518 -0.62723 Alpha occ. eigenvalues -- -0.62350 -0.61759 -0.61276 -0.60619 -0.59947 Alpha occ. eigenvalues -- -0.57057 -0.56290 -0.54509 -0.53547 -0.52865 Alpha occ. eigenvalues -- -0.50778 -0.50479 -0.48665 -0.48173 -0.47634 Alpha occ. eigenvalues -- -0.47097 -0.46671 -0.46154 -0.45720 -0.45720 Alpha occ. eigenvalues -- -0.44900 -0.44590 -0.43741 -0.43580 -0.43416 Alpha occ. eigenvalues -- -0.43118 -0.42685 -0.42590 -0.42089 -0.41544 Alpha occ. eigenvalues -- -0.40661 -0.40384 -0.38941 -0.38554 -0.37969 Alpha occ. eigenvalues -- -0.37552 -0.37485 -0.37218 -0.37030 -0.36888 Alpha occ. eigenvalues -- -0.36148 -0.35789 -0.35579 -0.35293 -0.35086 Alpha occ. eigenvalues -- -0.34340 -0.34075 -0.30021 -0.28777 -0.27282 Alpha occ. eigenvalues -- -0.27108 -0.26640 -0.26571 -0.26249 -0.26207 Alpha occ. eigenvalues -- -0.25605 -0.25211 Alpha virt. eigenvalues -- -0.04839 -0.03374 -0.02761 -0.02544 -0.02285 Alpha virt. eigenvalues -- -0.01969 -0.00473 0.00213 0.00529 0.00800 Alpha virt. eigenvalues -- 0.00812 0.01431 0.02150 0.02455 0.02530 Alpha virt. eigenvalues -- 0.02947 0.03259 0.03627 0.03737 0.04112 Alpha virt. eigenvalues -- 0.04424 0.04647 0.04730 0.05253 0.05745 Alpha virt. eigenvalues -- 0.05871 0.06125 0.06256 0.06389 0.06651 Alpha virt. eigenvalues -- 0.07250 0.07379 0.07586 0.08122 0.08190 Alpha virt. eigenvalues -- 0.08584 0.09143 0.09613 0.09703 0.10193 Alpha virt. eigenvalues -- 0.10219 0.10411 0.10738 0.10933 0.11313 Alpha virt. eigenvalues -- 0.11376 0.11522 0.11964 0.12047 0.12299 Alpha virt. eigenvalues -- 0.12645 0.12751 0.12973 0.13218 0.13486 Alpha virt. eigenvalues -- 0.13752 0.13884 0.14127 0.14492 0.14805 Alpha virt. eigenvalues -- 0.14868 0.15203 0.15502 0.15815 0.15888 Alpha virt. eigenvalues -- 0.16014 0.16150 0.16606 0.16744 0.16917 Alpha virt. eigenvalues -- 0.17102 0.17336 0.17369 0.17685 0.17773 Alpha virt. eigenvalues -- 0.18244 0.18417 0.18589 0.18686 0.19028 Alpha virt. eigenvalues -- 0.19095 0.19367 0.19410 0.19521 0.19752 Alpha virt. eigenvalues -- 0.19848 0.20315 0.20455 0.20602 0.20778 Alpha virt. eigenvalues -- 0.20896 0.21017 0.21280 0.21324 0.21416 Alpha virt. eigenvalues -- 0.21887 0.22249 0.22390 0.22583 0.22630 Alpha virt. eigenvalues -- 0.22712 0.23120 0.23182 0.23431 0.23921 Alpha virt. eigenvalues -- 0.23973 0.24136 0.24410 0.24645 0.24725 Alpha virt. eigenvalues -- 0.25087 0.25495 0.25641 0.25790 0.25957 Alpha virt. eigenvalues -- 0.26102 0.26131 0.26644 0.26891 0.27049 Alpha virt. eigenvalues -- 0.27264 0.27449 0.27514 0.27762 0.27815 Alpha virt. eigenvalues -- 0.27967 0.28220 0.28613 0.28900 0.29206 Alpha virt. eigenvalues -- 0.29252 0.29457 0.29629 0.29998 0.30473 Alpha virt. eigenvalues -- 0.30940 0.31099 0.31385 0.31708 0.31876 Alpha virt. eigenvalues -- 0.31960 0.32295 0.32668 0.32933 0.33205 Alpha virt. eigenvalues -- 0.33453 0.33709 0.33901 0.34447 0.34622 Alpha virt. eigenvalues -- 0.34861 0.35286 0.35439 0.35890 0.36059 Alpha virt. eigenvalues -- 0.36487 0.36576 0.36814 0.37733 0.37772 Alpha virt. eigenvalues -- 0.38321 0.39021 0.39497 0.39983 0.40358 Alpha virt. eigenvalues -- 0.40916 0.41300 0.41681 0.42934 0.43373 Alpha virt. eigenvalues -- 0.43501 0.43874 0.44934 0.45019 0.45447 Alpha virt. eigenvalues -- 0.45915 0.46212 0.46954 0.47045 0.47524 Alpha virt. eigenvalues -- 0.48273 0.48709 0.49123 0.49534 0.50149 Alpha virt. eigenvalues -- 0.50476 0.50729 0.50880 0.51068 0.51327 Alpha virt. eigenvalues -- 0.51517 0.51977 0.52294 0.52939 0.53095 Alpha virt. eigenvalues -- 0.53164 0.53417 0.53762 0.53887 0.54132 Alpha virt. eigenvalues -- 0.54391 0.54429 0.55157 0.55353 0.55739 Alpha virt. eigenvalues -- 0.55929 0.56497 0.56748 0.57284 0.57703 Alpha virt. eigenvalues -- 0.57826 0.58243 0.58666 0.58917 0.59395 Alpha virt. eigenvalues -- 0.60085 0.60387 0.60936 0.61472 0.61661 Alpha virt. eigenvalues -- 0.62008 0.62264 0.62623 0.62767 0.63048 Alpha virt. eigenvalues -- 0.63263 0.63903 0.63970 0.64083 0.64335 Alpha virt. eigenvalues -- 0.64563 0.64886 0.64937 0.65110 0.65220 Alpha virt. eigenvalues -- 0.65640 0.65682 0.65933 0.66364 0.66460 Alpha virt. eigenvalues -- 0.67015 0.67144 0.67654 0.67959 0.68123 Alpha virt. eigenvalues -- 0.68739 0.68942 0.69507 0.69633 0.69739 Alpha virt. eigenvalues -- 0.70022 0.70646 0.70840 0.71517 0.71904 Alpha virt. eigenvalues -- 0.71973 0.72179 0.72502 0.72921 0.73134 Alpha virt. eigenvalues -- 0.73370 0.73660 0.74488 0.74784 0.74881 Alpha virt. eigenvalues -- 0.75254 0.75339 0.76168 0.76413 0.76858 Alpha virt. eigenvalues -- 0.77200 0.77645 0.77728 0.78271 0.78448 Alpha virt. eigenvalues -- 0.78678 0.78966 0.79304 0.79456 0.79843 Alpha virt. eigenvalues -- 0.80244 0.80450 0.80525 0.80793 0.81088 Alpha virt. eigenvalues -- 0.81376 0.81489 0.81819 0.82034 0.82229 Alpha virt. eigenvalues -- 0.82623 0.82915 0.83171 0.83304 0.83598 Alpha virt. eigenvalues -- 0.84171 0.84463 0.84685 0.84954 0.85204 Alpha virt. eigenvalues -- 0.85409 0.86262 0.86422 0.86860 0.87041 Alpha virt. eigenvalues -- 0.87655 0.88304 0.88765 0.89517 0.89648 Alpha virt. eigenvalues -- 0.90534 0.91082 0.91791 0.92195 0.92823 Alpha virt. eigenvalues -- 0.93480 0.93978 0.94680 0.95439 0.95862 Alpha virt. eigenvalues -- 0.96368 0.96995 0.97765 0.98683 0.99585 Alpha virt. eigenvalues -- 0.99813 1.00584 1.00940 1.01737 1.01986 Alpha virt. eigenvalues -- 1.02580 1.02819 1.03211 1.03724 1.04568 Alpha virt. eigenvalues -- 1.05507 1.06354 1.06567 1.07505 1.07733 Alpha virt. eigenvalues -- 1.08420 1.09234 1.10160 1.10947 1.11824 Alpha virt. eigenvalues -- 1.12158 1.13099 1.13340 1.14052 1.14369 Alpha virt. eigenvalues -- 1.15105 1.15619 1.16165 1.16659 1.17499 Alpha virt. eigenvalues -- 1.18062 1.18423 1.19040 1.19484 1.19789 Alpha virt. eigenvalues -- 1.20312 1.20634 1.20801 1.21234 1.21849 Alpha virt. eigenvalues -- 1.22103 1.22511 1.22707 1.23376 1.24087 Alpha virt. eigenvalues -- 1.24585 1.24849 1.25165 1.25820 1.25934 Alpha virt. eigenvalues -- 1.26167 1.27054 1.28039 1.28201 1.28768 Alpha virt. eigenvalues -- 1.29450 1.30420 1.30680 1.31377 1.31922 Alpha virt. eigenvalues -- 1.32194 1.32432 1.32508 1.33300 1.33576 Alpha virt. eigenvalues -- 1.33819 1.34317 1.34583 1.34986 1.35525 Alpha virt. eigenvalues -- 1.35602 1.36059 1.36250 1.36357 1.36976 Alpha virt. eigenvalues -- 1.37360 1.37763 1.38428 1.38694 1.38813 Alpha virt. eigenvalues -- 1.39944 1.40192 1.40441 1.41155 1.42385 Alpha virt. eigenvalues -- 1.42786 1.43423 1.44110 1.44552 1.44928 Alpha virt. eigenvalues -- 1.45724 1.47655 1.48030 1.48140 1.48517 Alpha virt. eigenvalues -- 1.49456 1.49564 1.49984 1.50664 1.51143 Alpha virt. eigenvalues -- 1.52013 1.52064 1.52700 1.53440 1.53612 Alpha virt. eigenvalues -- 1.54284 1.55191 1.55507 1.56089 1.56197 Alpha virt. eigenvalues -- 1.56809 1.57466 1.58170 1.58426 1.58731 Alpha virt. eigenvalues -- 1.59723 1.60049 1.61408 1.61867 1.62409 Alpha virt. eigenvalues -- 1.62997 1.63557 1.63638 1.64869 1.65070 Alpha virt. eigenvalues -- 1.65763 1.66839 1.68113 1.68645 1.68850 Alpha virt. eigenvalues -- 1.69256 1.69849 1.71010 1.72415 1.74350 Alpha virt. eigenvalues -- 1.75260 1.76774 1.77387 1.78200 1.79125 Alpha virt. eigenvalues -- 1.79640 1.80361 1.81024 1.81580 1.82407 Alpha virt. eigenvalues -- 1.83524 1.83656 1.85072 1.85743 1.86583 Alpha virt. eigenvalues -- 1.87189 1.88428 1.89737 1.91011 1.91616 Alpha virt. eigenvalues -- 1.92440 1.93748 1.94078 1.94298 1.94978 Alpha virt. eigenvalues -- 1.96154 1.96522 1.97122 1.98552 1.98945 Alpha virt. eigenvalues -- 1.99727 2.00467 2.01111 2.01399 2.02185 Alpha virt. eigenvalues -- 2.02607 2.02993 2.04841 2.06778 2.07900 Alpha virt. eigenvalues -- 2.09673 2.12779 2.13852 2.15035 2.16300 Alpha virt. eigenvalues -- 2.17163 2.17928 2.18948 2.20030 2.21360 Alpha virt. eigenvalues -- 2.22906 2.24507 2.25350 2.26326 2.26733 Alpha virt. eigenvalues -- 2.26830 2.27840 2.29491 2.31139 2.31465 Alpha virt. eigenvalues -- 2.31948 2.33831 2.34109 2.34534 2.35275 Alpha virt. eigenvalues -- 2.35414 2.35896 2.36546 2.37079 2.38004 Alpha virt. eigenvalues -- 2.38202 2.38983 2.39519 2.41707 2.42544 Alpha virt. eigenvalues -- 2.43447 2.44311 2.44789 2.45944 2.47113 Alpha virt. eigenvalues -- 2.47648 2.48269 2.49883 2.51024 2.53782 Alpha virt. eigenvalues -- 2.54364 2.56610 2.59644 2.61158 2.61692 Alpha virt. eigenvalues -- 2.62764 2.63880 2.66267 2.66631 2.66770 Alpha virt. eigenvalues -- 2.66978 2.67181 2.68188 2.68284 2.69075 Alpha virt. eigenvalues -- 2.70215 2.71050 2.72145 2.72441 2.73130 Alpha virt. eigenvalues -- 2.74592 2.75092 2.75514 2.76009 2.76685 Alpha virt. eigenvalues -- 2.76856 2.77299 2.77592 2.78248 2.79209 Alpha virt. eigenvalues -- 2.80239 2.80539 2.81592 2.82283 2.83304 Alpha virt. eigenvalues -- 2.84233 2.84334 2.84808 2.85304 2.85974 Alpha virt. eigenvalues -- 2.86033 2.86700 2.87955 2.90320 2.90755 Alpha virt. eigenvalues -- 2.91098 2.91668 2.92587 2.93606 2.94036 Alpha virt. eigenvalues -- 2.95162 2.96218 2.96635 2.97541 2.98504 Alpha virt. eigenvalues -- 2.98708 2.98958 3.00429 3.01200 3.01509 Alpha virt. eigenvalues -- 3.03331 3.05416 3.06326 3.06717 3.08534 Alpha virt. eigenvalues -- 3.09073 3.10537 3.11635 3.11754 3.12383 Alpha virt. eigenvalues -- 3.12731 3.13138 3.14910 3.15549 3.16620 Alpha virt. eigenvalues -- 3.17344 3.17722 3.18136 3.19399 3.19826 Alpha virt. eigenvalues -- 3.20305 3.20934 3.22233 3.22349 3.23133 Alpha virt. eigenvalues -- 3.23798 3.24039 3.24900 3.25042 3.25856 Alpha virt. eigenvalues -- 3.26864 3.27993 3.28273 3.28560 3.29905 Alpha virt. eigenvalues -- 3.30623 3.30710 3.31617 3.31834 3.32162 Alpha virt. eigenvalues -- 3.32595 3.32903 3.33198 3.33659 3.34177 Alpha virt. eigenvalues -- 3.34547 3.35046 3.35310 3.36762 3.37031 Alpha virt. eigenvalues -- 3.37954 3.38186 3.38960 3.40399 3.41574 Alpha virt. eigenvalues -- 3.42067 3.42477 3.42613 3.42931 3.44129 Alpha virt. eigenvalues -- 3.44797 3.45297 3.45913 3.46964 3.47598 Alpha virt. eigenvalues -- 3.48204 3.49226 3.50115 3.50883 3.51067 Alpha virt. eigenvalues -- 3.51886 3.53007 3.53582 3.54388 3.54961 Alpha virt. eigenvalues -- 3.55115 3.56486 3.56746 3.57077 3.57257 Alpha virt. eigenvalues -- 3.58070 3.58377 3.58632 3.59209 3.59562 Alpha virt. eigenvalues -- 3.59815 3.59937 3.60271 3.61020 3.61225 Alpha virt. eigenvalues -- 3.61588 3.62400 3.62841 3.63107 3.63472 Alpha virt. eigenvalues -- 3.64075 3.64305 3.65105 3.65656 3.65903 Alpha virt. eigenvalues -- 3.66404 3.67155 3.67405 3.68326 3.68976 Alpha virt. eigenvalues -- 3.69132 3.70568 3.71448 3.71912 3.72448 Alpha virt. eigenvalues -- 3.73038 3.73412 3.74584 3.74640 3.75208 Alpha virt. eigenvalues -- 3.75576 3.76292 3.76581 3.77210 3.77396 Alpha virt. eigenvalues -- 3.77898 3.78693 3.79305 3.79611 3.80404 Alpha virt. eigenvalues -- 3.81470 3.82058 3.83157 3.83734 3.84509 Alpha virt. eigenvalues -- 3.85151 3.85396 3.86316 3.87048 3.87940 Alpha virt. eigenvalues -- 3.88660 3.89492 3.89952 3.90354 3.91237 Alpha virt. eigenvalues -- 3.92410 3.92966 3.93145 3.93783 3.94051 Alpha virt. eigenvalues -- 3.94967 3.95515 3.96020 3.96878 3.97004 Alpha virt. eigenvalues -- 3.98016 3.98274 3.99356 3.99761 4.01151 Alpha virt. eigenvalues -- 4.02741 4.03896 4.05465 4.06933 4.08726 Alpha virt. eigenvalues -- 4.10286 4.12266 4.13297 4.13763 4.14935 Alpha virt. eigenvalues -- 4.15790 4.17693 4.18338 4.22411 4.23110 Alpha virt. eigenvalues -- 4.23708 4.25668 4.25808 4.27232 4.29963 Alpha virt. eigenvalues -- 4.31442 4.33738 4.37813 4.39776 4.42844 Alpha virt. eigenvalues -- 4.50458 4.52769 4.53098 4.53674 4.54448 Alpha virt. eigenvalues -- 4.54759 4.59015 4.59684 4.64392 4.65544 Alpha virt. eigenvalues -- 4.65940 4.82772 4.83582 4.84664 4.85511 Alpha virt. eigenvalues -- 4.87902 4.90547 5.01662 5.03195 5.12429 Alpha virt. eigenvalues -- 5.14965 5.16568 5.20240 5.22970 5.24929 Alpha virt. eigenvalues -- 5.26646 5.28134 5.28897 5.29056 5.30943 Alpha virt. eigenvalues -- 5.31843 5.34783 5.47977 5.52026 5.58377 Alpha virt. eigenvalues -- 5.63780 5.74245 5.91999 6.10082 6.16451 Alpha virt. eigenvalues -- 6.87975 6.92764 6.95629 6.99200 7.07865 Alpha virt. eigenvalues -- 7.10369 7.31203 7.32120 7.32987 7.34491 Alpha virt. eigenvalues -- 23.69531 23.71939 23.73051 23.83223 23.94551 Alpha virt. eigenvalues -- 23.96912 23.98635 24.00200 24.00591 24.00895 Alpha virt. eigenvalues -- 24.04003 24.06116 24.06151 24.06461 24.07330 Alpha virt. eigenvalues -- 24.08163 24.09908 24.10911 24.11693 24.11833 Alpha virt. eigenvalues -- 24.12536 24.13925 24.16211 24.23476 24.27042 Alpha virt. eigenvalues -- 24.29737 35.65744 35.73936 50.08154 50.11711 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.391555 2 C -0.513403 3 H 0.150210 4 H 0.131331 5 H 0.130775 6 C -0.537789 7 H 0.143293 8 H 0.140753 9 H 0.139692 10 C -0.457829 11 H 0.130113 12 H 0.133238 13 H 0.149549 14 N -0.198632 15 C -0.074099 16 C -0.179730 17 C 0.542878 18 C -0.175377 19 C -0.308259 20 C -0.107125 21 C -0.291588 22 C 0.068217 23 H 0.114651 24 H 0.105784 25 H 0.106794 26 H 0.104792 27 H 0.124632 28 N 0.290423 29 C -0.494503 30 C 0.754678 31 C -0.116173 32 C -0.163936 33 C -0.127141 34 C -0.243862 35 C -0.480659 36 H 0.130529 37 H 0.109986 38 H 0.106926 39 H 0.106461 40 H 0.108613 41 H 0.180259 42 H 0.153243 43 C 0.120010 44 C 0.303051 45 C -0.134157 46 C -0.211230 47 C -0.087397 48 C -0.337294 49 C -0.063511 50 H 0.133377 51 H 0.110590 52 H 0.111748 53 H 0.110177 54 H 0.128946 55 O -0.474319 56 H 0.171046 57 O -0.482774 58 H 0.322467 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391555 2 C -0.101087 6 C -0.114051 10 C -0.044930 14 N 0.123834 15 C -0.074099 16 C -0.008684 17 C 0.542878 18 C -0.050745 19 C -0.203467 20 C -0.000330 21 C -0.185804 22 C 0.182868 28 N 0.290423 29 C -0.161001 30 C 0.754678 31 C -0.007561 32 C -0.057475 33 C -0.020215 34 C -0.133875 35 C -0.350129 43 C 0.120010 44 C 0.303051 45 C -0.005212 46 C -0.101052 47 C 0.024351 48 C -0.226704 49 C 0.069866 55 O -0.474319 57 O -0.482774 Electronic spatial extent (au): = 11556.7856 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7649 Y= 2.7155 Z= 0.2200 Tot= 5.4888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.8893 YY= -170.7754 ZZ= -167.3761 XY= 0.8671 XZ= -15.0944 YZ= 7.3470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2091 YY= -1.0951 ZZ= 2.3042 XY= 0.8671 XZ= -15.0944 YZ= 7.3470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.0584 YYY= -38.5142 ZZZ= 4.7469 XYY= -39.6246 XXY= 25.3803 XXZ= 41.3176 XZZ= 1.8365 YZZ= 32.1545 YYZ= -6.0976 XYZ= 45.5221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6288.9698 YYYY= -5721.3876 ZZZZ= -3049.8367 XXXY= 114.6332 XXXZ= -84.5321 YYYX= -156.5129 YYYZ= 82.6779 ZZZX= -19.6374 ZZZY= -28.0944 XXYY= -2124.5156 XXZZ= -1555.5683 YYZZ= -1538.1191 XXYZ= 72.7360 YYXZ= -0.6503 ZZXY= -31.4443 N-N= 2.946846544534D+03 E-N=-8.843362917334D+03 KE= 1.262542181349D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C26H28N2O2\ESSELMAN\11- Jul-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol )\\C26H28O2N2 Ugi Model CREST 2\\0,1\C,-0.0521572928,-0.0313483079,0.3 881942372\C,0.2502808569,0.2002099617,1.8757588502\H,1.3229656229,0.19 54779068,2.0630393074\H,-0.1532810452,1.1666217647,2.1858359413\H,-0.2 132378222,-0.5765851601,2.4871862744\C,-1.570069898,-0.042068599,0.166 5887974\H,-1.8131659801,-0.2151713408,-0.8847800825\H,-2.0483806716,-0 .8204699754,0.7657222962\H,-1.9943936796,0.9198995917,0.4573456889\C,0 .5889169911,1.0685097261,-0.4733352689\H,0.3498760938,0.9194330876,-1. 5287848599\H,0.2037841241,2.0456827797,-0.1734123039\H,1.6721195706,1. 0741467031,-0.3573404034\N,0.4345636343,-1.3686861248,-0.0352045053\C, 1.698833809,-1.8129689813,0.010982752\C,1.9615074326,-3.2438458697,-0. 5338066485\C,2.1883630305,-3.2874268638,-2.0471476956\C,2.0936494731,- 2.1563883678,-2.8558153278\C,2.3697774276,-2.2316105355,-4.2194219734\ C,2.7454057804,-3.4400861529,-4.7943362321\C,2.8512458084,-4.574317626 7,-3.9929246543\C,2.5806418984,-4.4951031763,-2.6320946683\H,2.6783381 421,-5.3847018246,-2.021118231\H,3.1512506295,-5.5211566353,-4.4260784 619\H,2.9571984111,-3.4990125439,-5.8551690577\H,2.2857263821,-1.34095 2099,-4.8307733374\H,1.7977980987,-1.2054470624,-2.4328267591\N,1.0488 25021,-4.3151107314,-0.0577309037\C,1.5828799294,-5.1738550818,1.01892 79566\C,1.8646144457,-4.4409035554,2.3159739603\C,3.158790524,-4.39897 57857,2.8337015885\C,3.4186718981,-3.7720427445,4.0503958868\C,2.38214 41832,-3.1783455248,4.7620726657\C,1.0852621592,-3.2158776338,4.252875 1184\C,0.8292183346,-3.8437574114,3.0398286762\H,-0.1838226297,-3.8702 09798,2.6545800262\H,0.2727686268,-2.7580242468,4.8044454\H,2.58091554 34,-2.6890044174,5.7080625947\H,4.4300371222,-3.7471570409,4.438319504 \H,3.9709964876,-4.8630686952,2.2848903129\H,0.8587139327,-5.961446390 5,1.2044707842\H,2.4989908228,-5.6516009214,0.6648651417\C,-0.18903106 63,-4.471290348,-0.5984830401\C,-0.9700883543,-5.7276242603,-0.3346516 852\C,-2.2726995652,-5.6123475215,0.1554874553\C,-3.0589513215,-6.7456 806665,0.3265548359\C,-2.5611093915,-7.9995927896,-0.0191350434\C,-1.2 716216258,-8.1169032836,-0.529726909\C,-0.4740820415,-6.9869104164,-0. 6787776018\H,0.5288589285,-7.0868333152,-1.0755842266\H,-0.8841834258, -9.0883028021,-0.8118084909\H,-3.177584257,-8.8816342256,0.1053540934\ H,-4.0625569494,-6.6494735869,0.7226882746\H,-2.6655054023,-4.63411599 ,0.4038408777\O,-0.6912559099,-3.6066134472,-1.3283171991\H,2.91983164 92,-3.4872626404,-0.076087991\O,2.6621113483,-1.1676747769,0.428208094 9\H,-0.2217548742,-1.9849885896,-0.5102617669\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-1267.9997572\RMSD=5.809e-09\RMSF=2.925e-06\Dipole=-0.8 997934,-1.828449,0.7144098\Quadrupole=-4.6570431,6.8270104,-2.1699672, -8.3884896,-7.0496386,1.3523741\PG=C01 [X(C26H28N2O2)]\\@ The archive entry for this job was punched. I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 13 days 21 hours 0 minutes 22.3 seconds. Elapsed time: 0 days 20 hours 55 minutes 33.9 seconds. File lengths (MBytes): RWF= 959 Int= 0 D2E= 0 Chk= 91 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 11 16:27:08 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" ---------------------------- C26H28O2N2 Ugi Model CREST 2 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0521572928,-0.0313483079,0.3881942372 C,0,0.2502808569,0.2002099617,1.8757588502 H,0,1.3229656229,0.1954779068,2.0630393074 H,0,-0.1532810452,1.1666217647,2.1858359413 H,0,-0.2132378222,-0.5765851601,2.4871862744 C,0,-1.570069898,-0.042068599,0.1665887974 H,0,-1.8131659801,-0.2151713408,-0.8847800825 H,0,-2.0483806716,-0.8204699754,0.7657222962 H,0,-1.9943936796,0.9198995917,0.4573456889 C,0,0.5889169911,1.0685097261,-0.4733352689 H,0,0.3498760938,0.9194330876,-1.5287848599 H,0,0.2037841241,2.0456827797,-0.1734123039 H,0,1.6721195706,1.0741467031,-0.3573404034 N,0,0.4345636343,-1.3686861248,-0.0352045053 C,0,1.698833809,-1.8129689813,0.010982752 C,0,1.9615074326,-3.2438458697,-0.5338066485 C,0,2.1883630305,-3.2874268638,-2.0471476956 C,0,2.0936494731,-2.1563883678,-2.8558153278 C,0,2.3697774276,-2.2316105355,-4.2194219734 C,0,2.7454057804,-3.4400861529,-4.7943362321 C,0,2.8512458084,-4.5743176267,-3.9929246543 C,0,2.5806418984,-4.4951031763,-2.6320946683 H,0,2.6783381421,-5.3847018246,-2.021118231 H,0,3.1512506295,-5.5211566353,-4.4260784619 H,0,2.9571984111,-3.4990125439,-5.8551690577 H,0,2.2857263821,-1.340952099,-4.8307733374 H,0,1.7977980987,-1.2054470624,-2.4328267591 N,0,1.048825021,-4.3151107314,-0.0577309037 C,0,1.5828799294,-5.1738550818,1.0189279566 C,0,1.8646144457,-4.4409035554,2.3159739603 C,0,3.158790524,-4.3989757857,2.8337015885 C,0,3.4186718981,-3.7720427445,4.0503958868 C,0,2.3821441832,-3.1783455248,4.7620726657 C,0,1.0852621592,-3.2158776338,4.2528751184 C,0,0.8292183346,-3.8437574114,3.0398286762 H,0,-0.1838226297,-3.870209798,2.6545800262 H,0,0.2727686268,-2.7580242468,4.8044454 H,0,2.5809155434,-2.6890044174,5.7080625947 H,0,4.4300371222,-3.7471570409,4.438319504 H,0,3.9709964876,-4.8630686952,2.2848903129 H,0,0.8587139327,-5.9614463905,1.2044707842 H,0,2.4989908228,-5.6516009214,0.6648651417 C,0,-0.1890310663,-4.471290348,-0.5984830401 C,0,-0.9700883543,-5.7276242603,-0.3346516852 C,0,-2.2726995652,-5.6123475215,0.1554874553 C,0,-3.0589513215,-6.7456806665,0.3265548359 C,0,-2.5611093915,-7.9995927896,-0.0191350434 C,0,-1.2716216258,-8.1169032836,-0.529726909 C,0,-0.4740820415,-6.9869104164,-0.6787776018 H,0,0.5288589285,-7.0868333152,-1.0755842266 H,0,-0.8841834258,-9.0883028021,-0.8118084909 H,0,-3.177584257,-8.8816342256,0.1053540934 H,0,-4.0625569494,-6.6494735869,0.7226882746 H,0,-2.6655054023,-4.63411599,0.4038408777 O,0,-0.6912559099,-3.6066134472,-1.3283171991 H,0,2.9198316492,-3.4872626404,-0.076087991 O,0,2.6621113483,-1.1676747769,0.4282080949 H,0,-0.2217548742,-1.9849885896,-0.5102617669 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.534 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5372 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.4848 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0922 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0918 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0909 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0923 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0894 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.3409 calculate D2E/DX2 analytically ! ! R15 R(14,58) 1.018 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.5534 calculate D2E/DX2 analytically ! ! R17 R(15,57) 1.2322 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.5309 calculate D2E/DX2 analytically ! ! R19 R(16,28) 1.4857 calculate D2E/DX2 analytically ! ! R20 R(16,56) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3936 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.398 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3933 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.082 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.39 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3928 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.0834 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.3897 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.0836 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0836 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.4771 calculate D2E/DX2 analytically ! ! R33 R(28,43) 1.3598 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.5162 calculate D2E/DX2 analytically ! ! R35 R(29,41) 1.0859 calculate D2E/DX2 analytically ! ! R36 R(29,42) 1.0922 calculate D2E/DX2 analytically ! ! R37 R(30,31) 1.3945 calculate D2E/DX2 analytically ! ! R38 R(30,35) 1.3974 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.3932 calculate D2E/DX2 analytically ! ! R40 R(31,40) 1.0846 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.3904 calculate D2E/DX2 analytically ! ! R42 R(32,39) 1.0835 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.3938 calculate D2E/DX2 analytically ! ! R44 R(33,38) 1.0834 calculate D2E/DX2 analytically ! ! R45 R(34,35) 1.3897 calculate D2E/DX2 analytically ! ! R46 R(34,37) 1.0835 calculate D2E/DX2 analytically ! ! R47 R(35,36) 1.0841 calculate D2E/DX2 analytically ! ! R48 R(43,44) 1.5027 calculate D2E/DX2 analytically ! ! R49 R(43,55) 1.238 calculate D2E/DX2 analytically ! ! R50 R(44,45) 1.3965 calculate D2E/DX2 analytically ! ! R51 R(44,49) 1.3965 calculate D2E/DX2 analytically ! ! R52 R(45,46) 1.3899 calculate D2E/DX2 analytically ! ! R53 R(45,54) 1.083 calculate D2E/DX2 analytically ! ! R54 R(46,47) 1.3927 calculate D2E/DX2 analytically ! ! R55 R(46,53) 1.0832 calculate D2E/DX2 analytically ! ! R56 R(47,48) 1.3918 calculate D2E/DX2 analytically ! ! R57 R(47,52) 1.0833 calculate D2E/DX2 analytically ! ! R58 R(48,49) 1.3911 calculate D2E/DX2 analytically ! ! R59 R(48,51) 1.0832 calculate D2E/DX2 analytically ! ! R60 R(49,50) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.6263 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.6654 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.3345 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.6759 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 106.0734 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 110.36 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.0987 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.6136 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.585 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.6021 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5902 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.2802 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.1105 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 111.0359 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 109.8906 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.5008 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.0328 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.1693 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 110.6467 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.8252 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 111.0203 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.0723 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.7328 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.4641 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 126.7047 calculate D2E/DX2 analytically ! ! A26 A(1,14,58) 117.8413 calculate D2E/DX2 analytically ! ! A27 A(15,14,58) 115.0481 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 116.9075 calculate D2E/DX2 analytically ! ! A29 A(14,15,57) 125.1158 calculate D2E/DX2 analytically ! ! A30 A(16,15,57) 117.9643 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 113.4507 calculate D2E/DX2 analytically ! ! A32 A(15,16,28) 116.6098 calculate D2E/DX2 analytically ! ! A33 A(15,16,56) 101.9571 calculate D2E/DX2 analytically ! ! A34 A(17,16,28) 112.7854 calculate D2E/DX2 analytically ! ! A35 A(17,16,56) 106.1758 calculate D2E/DX2 analytically ! ! A36 A(28,16,56) 104.1593 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 122.714 calculate D2E/DX2 analytically ! ! A38 A(16,17,22) 118.6713 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 118.513 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 120.7044 calculate D2E/DX2 analytically ! ! A41 A(17,18,27) 120.3325 calculate D2E/DX2 analytically ! ! A42 A(19,18,27) 118.9621 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 120.3506 calculate D2E/DX2 analytically ! ! A44 A(18,19,26) 119.5004 calculate D2E/DX2 analytically ! ! A45 A(20,19,26) 120.1486 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 119.377 calculate D2E/DX2 analytically ! ! A47 A(19,20,25) 120.3399 calculate D2E/DX2 analytically ! ! A48 A(21,20,25) 120.2828 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 120.1462 calculate D2E/DX2 analytically ! ! A50 A(20,21,24) 120.173 calculate D2E/DX2 analytically ! ! A51 A(22,21,24) 119.6796 calculate D2E/DX2 analytically ! ! A52 A(17,22,21) 120.9023 calculate D2E/DX2 analytically ! ! A53 A(17,22,23) 119.9045 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.1932 calculate D2E/DX2 analytically ! ! A55 A(16,28,29) 115.5095 calculate D2E/DX2 analytically ! ! A56 A(16,28,43) 120.9714 calculate D2E/DX2 analytically ! ! A57 A(29,28,43) 123.5189 calculate D2E/DX2 analytically ! ! A58 A(28,29,30) 114.1845 calculate D2E/DX2 analytically ! ! A59 A(28,29,41) 107.7638 calculate D2E/DX2 analytically ! ! A60 A(28,29,42) 108.7403 calculate D2E/DX2 analytically ! ! A61 A(30,29,41) 109.1695 calculate D2E/DX2 analytically ! ! A62 A(30,29,42) 109.4457 calculate D2E/DX2 analytically ! ! A63 A(41,29,42) 107.3081 calculate D2E/DX2 analytically ! ! A64 A(29,30,31) 120.3028 calculate D2E/DX2 analytically ! ! A65 A(29,30,35) 120.7995 calculate D2E/DX2 analytically ! ! A66 A(31,30,35) 118.8478 calculate D2E/DX2 analytically ! ! A67 A(30,31,32) 120.7222 calculate D2E/DX2 analytically ! ! A68 A(30,31,40) 119.6214 calculate D2E/DX2 analytically ! ! A69 A(32,31,40) 119.656 calculate D2E/DX2 analytically ! ! A70 A(31,32,33) 120.0054 calculate D2E/DX2 analytically ! ! A71 A(31,32,39) 119.8105 calculate D2E/DX2 analytically ! ! A72 A(33,32,39) 120.1839 calculate D2E/DX2 analytically ! ! A73 A(32,33,34) 119.6798 calculate D2E/DX2 analytically ! ! A74 A(32,33,38) 120.1972 calculate D2E/DX2 analytically ! ! A75 A(34,33,38) 120.123 calculate D2E/DX2 analytically ! ! A76 A(33,34,35) 120.1655 calculate D2E/DX2 analytically ! ! A77 A(33,34,37) 120.0254 calculate D2E/DX2 analytically ! ! A78 A(35,34,37) 119.8087 calculate D2E/DX2 analytically ! ! A79 A(30,35,34) 120.5791 calculate D2E/DX2 analytically ! ! A80 A(30,35,36) 119.8592 calculate D2E/DX2 analytically ! ! A81 A(34,35,36) 119.5617 calculate D2E/DX2 analytically ! ! A82 A(28,43,44) 119.958 calculate D2E/DX2 analytically ! ! A83 A(28,43,55) 121.5688 calculate D2E/DX2 analytically ! ! A84 A(44,43,55) 118.464 calculate D2E/DX2 analytically ! ! A85 A(43,44,45) 118.5175 calculate D2E/DX2 analytically ! ! A86 A(43,44,49) 121.7378 calculate D2E/DX2 analytically ! ! A87 A(45,44,49) 119.4856 calculate D2E/DX2 analytically ! ! A88 A(44,45,46) 120.2333 calculate D2E/DX2 analytically ! ! A89 A(44,45,54) 119.5607 calculate D2E/DX2 analytically ! ! A90 A(46,45,54) 120.2059 calculate D2E/DX2 analytically ! ! A91 A(45,46,47) 120.0906 calculate D2E/DX2 analytically ! ! A92 A(45,46,53) 119.7808 calculate D2E/DX2 analytically ! ! A93 A(47,46,53) 120.127 calculate D2E/DX2 analytically ! ! A94 A(46,47,48) 119.8753 calculate D2E/DX2 analytically ! ! A95 A(46,47,52) 120.0746 calculate D2E/DX2 analytically ! ! A96 A(48,47,52) 120.0497 calculate D2E/DX2 analytically ! ! A97 A(47,48,49) 120.1319 calculate D2E/DX2 analytically ! ! A98 A(47,48,51) 120.1653 calculate D2E/DX2 analytically ! ! A99 A(49,48,51) 119.7027 calculate D2E/DX2 analytically ! ! A100 A(44,49,48) 120.1623 calculate D2E/DX2 analytically ! ! A101 A(44,49,50) 120.1529 calculate D2E/DX2 analytically ! ! A102 A(48,49,50) 119.6797 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.043 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.9257 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 58.3842 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -59.8558 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 60.1755 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 179.4854 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 62.5789 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) -177.3898 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -58.0799 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -179.4496 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -58.5916 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 61.0407 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 58.8536 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 179.7117 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -60.6561 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -60.3263 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 60.5318 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -179.836 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -178.3916 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -59.1666 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 60.7807 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) -57.3198 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 61.9052 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -178.1475 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) 59.1886 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 178.4136 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -61.6392 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) -59.9184 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,58) 127.7904 calculate D2E/DX2 analytically ! ! D30 D(6,1,14,15) -178.575 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,58) 9.1337 calculate D2E/DX2 analytically ! ! D32 D(10,1,14,15) 62.6955 calculate D2E/DX2 analytically ! ! D33 D(10,1,14,58) -109.5957 calculate D2E/DX2 analytically ! ! D34 D(1,14,15,16) -178.1642 calculate D2E/DX2 analytically ! ! D35 D(1,14,15,57) 0.5192 calculate D2E/DX2 analytically ! ! D36 D(58,14,15,16) -5.6872 calculate D2E/DX2 analytically ! ! D37 D(58,14,15,57) 172.9962 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 85.4433 calculate D2E/DX2 analytically ! ! D39 D(14,15,16,28) -48.1457 calculate D2E/DX2 analytically ! ! D40 D(14,15,16,56) -160.8366 calculate D2E/DX2 analytically ! ! D41 D(57,15,16,17) -93.3373 calculate D2E/DX2 analytically ! ! D42 D(57,15,16,28) 133.0737 calculate D2E/DX2 analytically ! ! D43 D(57,15,16,56) 20.3827 calculate D2E/DX2 analytically ! ! D44 D(15,16,17,18) -3.2776 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,22) 173.0001 calculate D2E/DX2 analytically ! ! D46 D(28,16,17,18) 132.1027 calculate D2E/DX2 analytically ! ! D47 D(28,16,17,22) -51.6196 calculate D2E/DX2 analytically ! ! D48 D(56,16,17,18) -114.4374 calculate D2E/DX2 analytically ! ! D49 D(56,16,17,22) 61.8403 calculate D2E/DX2 analytically ! ! D50 D(15,16,28,29) -100.5768 calculate D2E/DX2 analytically ! ! D51 D(15,16,28,43) 79.5402 calculate D2E/DX2 analytically ! ! D52 D(17,16,28,29) 125.5374 calculate D2E/DX2 analytically ! ! D53 D(17,16,28,43) -54.3457 calculate D2E/DX2 analytically ! ! D54 D(56,16,28,29) 10.8537 calculate D2E/DX2 analytically ! ! D55 D(56,16,28,43) -169.0294 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 176.9736 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,27) -3.3953 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,19) 0.6903 calculate D2E/DX2 analytically ! ! D59 D(22,17,18,27) -179.6786 calculate D2E/DX2 analytically ! ! D60 D(16,17,22,21) -177.3996 calculate D2E/DX2 analytically ! ! D61 D(16,17,22,23) 2.5039 calculate D2E/DX2 analytically ! ! D62 D(18,17,22,21) -0.9636 calculate D2E/DX2 analytically ! ! D63 D(18,17,22,23) 178.9399 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,20) -0.0228 calculate D2E/DX2 analytically ! ! D65 D(17,18,19,26) 179.7304 calculate D2E/DX2 analytically ! ! D66 D(27,18,19,20) -179.6589 calculate D2E/DX2 analytically ! ! D67 D(27,18,19,26) 0.0942 calculate D2E/DX2 analytically ! ! D68 D(18,19,20,21) -0.3873 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,25) 179.8168 calculate D2E/DX2 analytically ! ! D70 D(26,19,20,21) 179.8611 calculate D2E/DX2 analytically ! ! D71 D(26,19,20,25) 0.0652 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,22) 0.1171 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,24) -179.4782 calculate D2E/DX2 analytically ! ! D74 D(25,20,21,22) 179.9131 calculate D2E/DX2 analytically ! ! D75 D(25,20,21,24) 0.3178 calculate D2E/DX2 analytically ! ! D76 D(20,21,22,17) 0.5681 calculate D2E/DX2 analytically ! ! D77 D(20,21,22,23) -179.3361 calculate D2E/DX2 analytically ! ! D78 D(24,21,22,17) -179.8347 calculate D2E/DX2 analytically ! ! D79 D(24,21,22,23) 0.2611 calculate D2E/DX2 analytically ! ! D80 D(16,28,29,30) 63.6811 calculate D2E/DX2 analytically ! ! D81 D(16,28,29,41) -174.8622 calculate D2E/DX2 analytically ! ! D82 D(16,28,29,42) -58.8486 calculate D2E/DX2 analytically ! ! D83 D(43,28,29,30) -116.4392 calculate D2E/DX2 analytically ! ! D84 D(43,28,29,41) 5.0175 calculate D2E/DX2 analytically ! ! D85 D(43,28,29,42) 121.0311 calculate D2E/DX2 analytically ! ! D86 D(16,28,43,44) 166.2078 calculate D2E/DX2 analytically ! ! D87 D(16,28,43,55) -12.6722 calculate D2E/DX2 analytically ! ! D88 D(29,28,43,44) -13.6656 calculate D2E/DX2 analytically ! ! D89 D(29,28,43,55) 167.4544 calculate D2E/DX2 analytically ! ! D90 D(28,29,30,31) -119.0103 calculate D2E/DX2 analytically ! ! D91 D(28,29,30,35) 63.5897 calculate D2E/DX2 analytically ! ! D92 D(41,29,30,31) 120.3122 calculate D2E/DX2 analytically ! ! D93 D(41,29,30,35) -57.0877 calculate D2E/DX2 analytically ! ! D94 D(42,29,30,31) 3.1337 calculate D2E/DX2 analytically ! ! D95 D(42,29,30,35) -174.2663 calculate D2E/DX2 analytically ! ! D96 D(29,30,31,32) -177.5271 calculate D2E/DX2 analytically ! ! D97 D(29,30,31,40) 2.2245 calculate D2E/DX2 analytically ! ! D98 D(35,30,31,32) -0.0768 calculate D2E/DX2 analytically ! ! D99 D(35,30,31,40) 179.6748 calculate D2E/DX2 analytically ! ! D100 D(29,30,35,34) 177.6067 calculate D2E/DX2 analytically ! ! D101 D(29,30,35,36) -2.3144 calculate D2E/DX2 analytically ! ! D102 D(31,30,35,34) 0.1695 calculate D2E/DX2 analytically ! ! D103 D(31,30,35,36) -179.7516 calculate D2E/DX2 analytically ! ! D104 D(30,31,32,33) -0.0493 calculate D2E/DX2 analytically ! ! D105 D(30,31,32,39) -179.9272 calculate D2E/DX2 analytically ! ! D106 D(40,31,32,33) -179.8008 calculate D2E/DX2 analytically ! ! D107 D(40,31,32,39) 0.3213 calculate D2E/DX2 analytically ! ! D108 D(31,32,33,34) 0.0841 calculate D2E/DX2 analytically ! ! D109 D(31,32,33,38) -179.9332 calculate D2E/DX2 analytically ! ! D110 D(39,32,33,34) 179.9615 calculate D2E/DX2 analytically ! ! D111 D(39,32,33,38) -0.0557 calculate D2E/DX2 analytically ! ! D112 D(32,33,34,35) 0.0081 calculate D2E/DX2 analytically ! ! D113 D(32,33,34,37) 179.7885 calculate D2E/DX2 analytically ! ! D114 D(38,33,34,35) -179.9747 calculate D2E/DX2 analytically ! ! D115 D(38,33,34,37) -0.1942 calculate D2E/DX2 analytically ! ! D116 D(33,34,35,30) -0.1364 calculate D2E/DX2 analytically ! ! D117 D(33,34,35,36) 179.7849 calculate D2E/DX2 analytically ! ! D118 D(37,34,35,30) -179.9174 calculate D2E/DX2 analytically ! ! D119 D(37,34,35,36) 0.004 calculate D2E/DX2 analytically ! ! D120 D(28,43,44,45) 127.3289 calculate D2E/DX2 analytically ! ! D121 D(28,43,44,49) -58.5503 calculate D2E/DX2 analytically ! ! D122 D(55,43,44,45) -53.7565 calculate D2E/DX2 analytically ! ! D123 D(55,43,44,49) 120.3643 calculate D2E/DX2 analytically ! ! D124 D(43,44,45,46) 175.6401 calculate D2E/DX2 analytically ! ! D125 D(43,44,45,54) -4.5124 calculate D2E/DX2 analytically ! ! D126 D(49,44,45,46) 1.3837 calculate D2E/DX2 analytically ! ! D127 D(49,44,45,54) -178.7688 calculate D2E/DX2 analytically ! ! D128 D(43,44,49,48) -174.2664 calculate D2E/DX2 analytically ! ! D129 D(43,44,49,50) 4.9091 calculate D2E/DX2 analytically ! ! D130 D(45,44,49,48) -0.2012 calculate D2E/DX2 analytically ! ! D131 D(45,44,49,50) 178.9743 calculate D2E/DX2 analytically ! ! D132 D(44,45,46,47) -1.4602 calculate D2E/DX2 analytically ! ! D133 D(44,45,46,53) 178.9901 calculate D2E/DX2 analytically ! ! D134 D(54,45,46,47) 178.6933 calculate D2E/DX2 analytically ! ! D135 D(54,45,46,53) -0.8564 calculate D2E/DX2 analytically ! ! D136 D(45,46,47,48) 0.3463 calculate D2E/DX2 analytically ! ! D137 D(45,46,47,52) -179.41 calculate D2E/DX2 analytically ! ! D138 D(53,46,47,48) 179.8944 calculate D2E/DX2 analytically ! ! D139 D(53,46,47,52) 0.1381 calculate D2E/DX2 analytically ! ! D140 D(46,47,48,49) 0.836 calculate D2E/DX2 analytically ! ! D141 D(46,47,48,51) -179.2285 calculate D2E/DX2 analytically ! ! D142 D(52,47,48,49) -179.4077 calculate D2E/DX2 analytically ! ! D143 D(52,47,48,51) 0.5278 calculate D2E/DX2 analytically ! ! D144 D(47,48,49,44) -0.9067 calculate D2E/DX2 analytically ! ! D145 D(47,48,49,50) 179.9139 calculate D2E/DX2 analytically ! ! D146 D(51,48,49,44) 179.1575 calculate D2E/DX2 analytically ! ! D147 D(51,48,49,50) -0.0219 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 Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933073 0.004564 2.059733 2 6 0 -3.513739 1.392185 1.751076 3 1 0 -3.927129 1.429041 0.744349 4 1 0 -4.309124 1.623429 2.463010 5 1 0 -2.741925 2.159469 1.838730 6 6 0 -2.339713 -0.002666 3.474355 7 1 0 -1.910124 -0.978104 3.716038 8 1 0 -1.558970 0.754800 3.576023 9 1 0 -3.120198 0.213062 4.205298 10 6 0 -4.021146 -1.075625 1.949345 11 1 0 -3.614329 -2.058824 2.196646 12 1 0 -4.831239 -0.858316 2.649112 13 1 0 -4.435369 -1.111564 0.942398 14 7 0 -1.807650 -0.299979 1.140323 15 6 0 -1.862150 -0.369465 -0.197624 16 6 0 -0.549346 -0.749877 -0.935887 17 6 0 -0.326511 -2.260643 -1.043095 18 6 0 -1.188307 -3.191860 -0.466638 19 6 0 -0.980297 -4.558229 -0.642976 20 6 0 0.093311 -5.013351 -1.399460 21 6 0 0.955309 -4.090361 -1.986822 22 6 0 0.742140 -2.728009 -1.813863 23 1 0 1.416022 -2.023372 -2.286719 24 1 0 1.791413 -4.430762 -2.586143 25 1 0 0.256593 -6.075862 -1.534005 26 1 0 -1.659982 -5.265253 -0.182289 27 1 0 -2.027888 -2.862554 0.131190 28 7 0 0.677319 -0.014448 -0.533787 29 6 0 1.084957 1.083114 -1.434365 30 6 0 0.085279 2.219856 -1.520290 31 6 0 -0.508105 2.544362 -2.739832 32 6 0 -1.388700 3.619355 -2.839182 33 6 0 -1.685299 4.381468 -1.714654 34 6 0 -1.096463 4.065122 -0.491628 35 6 0 -0.217015 2.993306 -0.396463 36 1 0 0.238134 2.758088 0.558984 37 1 0 -1.320960 4.657344 0.387507 38 1 0 -2.370526 5.217484 -1.788150 39 1 0 -1.842279 3.857638 -3.793882 40 1 0 -0.278266 1.955717 -3.621266 41 1 0 2.034604 1.469689 -1.076771 42 1 0 1.256006 0.673137 -2.432123 43 6 0 1.359264 -0.354095 0.592571 44 6 0 2.745438 0.179536 0.820149 45 6 0 3.021690 0.824495 2.027640 46 6 0 4.313153 1.251421 2.313573 47 6 0 5.344520 1.010517 1.409200 48 6 0 5.078415 0.347560 0.214662 49 6 0 3.782119 -0.058865 -0.084674 50 1 0 3.583050 -0.573029 -1.017056 51 1 0 5.879272 0.146677 -0.486459 52 1 0 6.352776 1.334921 1.636618 53 1 0 4.515985 1.765511 3.245224 54 1 0 2.222387 0.992103 2.738931 55 8 0 0.874189 -1.116416 1.438812 56 1 0 -0.750075 -0.400082 -1.948060 57 8 0 -2.872426 -0.178380 -0.876753 58 1 0 -0.924034 -0.593920 1.551520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558417 0.1450844 0.1099265 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8465445339 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269279/Gau-407512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47664588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3076 2466. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-13 for 3196 3141. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99975719 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 972 NBasis= 978 NAE= 107 NBE= 107 NFC= 0 NFV= 0 NROrb= 972 NOA= 107 NOB= 107 NVA= 865 NVB= 865 **** Warning!!: The largest alpha MO coefficient is 0.11042012D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 59 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 9.26D-14 1.00D-09 XBig12= 3.35D+02 4.19D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 9.26D-14 1.00D-09 XBig12= 7.53D+01 1.07D+00. 174 vectors produced by pass 2 Test12= 9.26D-14 1.00D-09 XBig12= 5.97D-01 4.69D-02. 174 vectors produced by pass 3 Test12= 9.26D-14 1.00D-09 XBig12= 2.37D-03 2.77D-03. 174 vectors produced by pass 4 Test12= 9.26D-14 1.00D-09 XBig12= 5.35D-06 1.26D-04. 162 vectors produced by pass 5 Test12= 9.26D-14 1.00D-09 XBig12= 8.48D-09 5.37D-06. 45 vectors produced by pass 6 Test12= 9.26D-14 1.00D-09 XBig12= 1.27D-11 2.71D-07. 3 vectors produced by pass 7 Test12= 9.26D-14 1.00D-09 XBig12= 1.56D-14 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 1080 with 177 vectors. Isotropic polarizability for W= 0.000000 439.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11185 -19.09633 -14.36867 -14.33364 -10.29461 Alpha occ. eigenvalues -- -10.27936 -10.23716 -10.22448 -10.22327 -10.20042 Alpha occ. eigenvalues -- -10.19744 -10.19238 -10.19076 -10.18911 -10.18660 Alpha occ. eigenvalues -- -10.18597 -10.18550 -10.18190 -10.18159 -10.18108 Alpha occ. eigenvalues -- -10.18105 -10.18081 -10.18042 -10.18034 -10.18013 Alpha occ. eigenvalues -- -10.17975 -10.17875 -10.16280 -10.15679 -10.15543 Alpha occ. eigenvalues -- -1.06323 -1.04422 -0.95904 -0.93100 -0.87629 Alpha occ. eigenvalues -- -0.87199 -0.86744 -0.81006 -0.78996 -0.78393 Alpha occ. eigenvalues -- -0.76856 -0.76368 -0.75735 -0.75664 -0.71968 Alpha occ. eigenvalues -- -0.70618 -0.69623 -0.69111 -0.64518 -0.62723 Alpha occ. eigenvalues -- -0.62350 -0.61759 -0.61276 -0.60619 -0.59947 Alpha occ. eigenvalues -- -0.57057 -0.56290 -0.54509 -0.53547 -0.52865 Alpha occ. eigenvalues -- -0.50778 -0.50479 -0.48665 -0.48173 -0.47634 Alpha occ. eigenvalues -- -0.47097 -0.46671 -0.46154 -0.45720 -0.45720 Alpha occ. eigenvalues -- -0.44900 -0.44590 -0.43741 -0.43580 -0.43416 Alpha occ. eigenvalues -- -0.43118 -0.42685 -0.42590 -0.42089 -0.41544 Alpha occ. eigenvalues -- -0.40661 -0.40384 -0.38941 -0.38554 -0.37969 Alpha occ. eigenvalues -- -0.37552 -0.37485 -0.37218 -0.37030 -0.36888 Alpha occ. eigenvalues -- -0.36148 -0.35789 -0.35579 -0.35293 -0.35086 Alpha occ. eigenvalues -- -0.34340 -0.34075 -0.30021 -0.28777 -0.27282 Alpha occ. eigenvalues -- -0.27108 -0.26640 -0.26571 -0.26249 -0.26207 Alpha occ. eigenvalues -- -0.25605 -0.25210 Alpha virt. eigenvalues -- -0.04839 -0.03374 -0.02761 -0.02544 -0.02285 Alpha virt. eigenvalues -- -0.01969 -0.00473 0.00213 0.00529 0.00800 Alpha virt. eigenvalues -- 0.00812 0.01431 0.02150 0.02455 0.02530 Alpha virt. eigenvalues -- 0.02947 0.03259 0.03627 0.03737 0.04112 Alpha virt. eigenvalues -- 0.04424 0.04647 0.04730 0.05253 0.05745 Alpha virt. eigenvalues -- 0.05871 0.06125 0.06256 0.06389 0.06651 Alpha virt. eigenvalues -- 0.07250 0.07379 0.07586 0.08122 0.08190 Alpha virt. eigenvalues -- 0.08584 0.09143 0.09613 0.09703 0.10193 Alpha virt. eigenvalues -- 0.10219 0.10411 0.10738 0.10933 0.11313 Alpha virt. eigenvalues -- 0.11376 0.11522 0.11964 0.12047 0.12299 Alpha virt. eigenvalues -- 0.12645 0.12751 0.12973 0.13218 0.13486 Alpha virt. eigenvalues -- 0.13752 0.13884 0.14127 0.14492 0.14805 Alpha virt. eigenvalues -- 0.14868 0.15203 0.15502 0.15815 0.15888 Alpha virt. eigenvalues -- 0.16014 0.16150 0.16606 0.16744 0.16917 Alpha virt. eigenvalues -- 0.17102 0.17336 0.17369 0.17685 0.17773 Alpha virt. eigenvalues -- 0.18244 0.18417 0.18589 0.18686 0.19028 Alpha virt. eigenvalues -- 0.19095 0.19367 0.19410 0.19521 0.19752 Alpha virt. eigenvalues -- 0.19848 0.20315 0.20455 0.20602 0.20778 Alpha virt. eigenvalues -- 0.20896 0.21017 0.21280 0.21324 0.21416 Alpha virt. eigenvalues -- 0.21887 0.22249 0.22390 0.22583 0.22630 Alpha virt. eigenvalues -- 0.22712 0.23120 0.23182 0.23431 0.23921 Alpha virt. eigenvalues -- 0.23973 0.24136 0.24410 0.24645 0.24725 Alpha virt. eigenvalues -- 0.25087 0.25495 0.25641 0.25790 0.25957 Alpha virt. eigenvalues -- 0.26102 0.26131 0.26644 0.26891 0.27049 Alpha virt. eigenvalues -- 0.27264 0.27449 0.27514 0.27762 0.27815 Alpha virt. eigenvalues -- 0.27967 0.28220 0.28613 0.28900 0.29206 Alpha virt. eigenvalues -- 0.29252 0.29457 0.29629 0.29998 0.30473 Alpha virt. eigenvalues -- 0.30940 0.31099 0.31385 0.31708 0.31876 Alpha virt. eigenvalues -- 0.31960 0.32295 0.32668 0.32933 0.33205 Alpha virt. eigenvalues -- 0.33453 0.33709 0.33901 0.34447 0.34622 Alpha virt. eigenvalues -- 0.34861 0.35286 0.35439 0.35890 0.36059 Alpha virt. eigenvalues -- 0.36487 0.36576 0.36814 0.37733 0.37772 Alpha virt. eigenvalues -- 0.38321 0.39021 0.39497 0.39983 0.40358 Alpha virt. eigenvalues -- 0.40916 0.41300 0.41681 0.42934 0.43373 Alpha virt. eigenvalues -- 0.43501 0.43874 0.44934 0.45019 0.45447 Alpha virt. eigenvalues -- 0.45915 0.46212 0.46954 0.47045 0.47524 Alpha virt. eigenvalues -- 0.48273 0.48709 0.49123 0.49534 0.50149 Alpha virt. eigenvalues -- 0.50476 0.50729 0.50880 0.51068 0.51327 Alpha virt. eigenvalues -- 0.51517 0.51977 0.52294 0.52939 0.53095 Alpha virt. eigenvalues -- 0.53164 0.53417 0.53762 0.53887 0.54132 Alpha virt. eigenvalues -- 0.54391 0.54429 0.55157 0.55353 0.55739 Alpha virt. eigenvalues -- 0.55929 0.56497 0.56748 0.57284 0.57703 Alpha virt. eigenvalues -- 0.57826 0.58243 0.58666 0.58917 0.59395 Alpha virt. eigenvalues -- 0.60085 0.60387 0.60936 0.61472 0.61661 Alpha virt. eigenvalues -- 0.62008 0.62264 0.62623 0.62767 0.63048 Alpha virt. eigenvalues -- 0.63263 0.63903 0.63970 0.64083 0.64335 Alpha virt. eigenvalues -- 0.64563 0.64886 0.64937 0.65110 0.65220 Alpha virt. eigenvalues -- 0.65640 0.65682 0.65933 0.66364 0.66460 Alpha virt. eigenvalues -- 0.67015 0.67144 0.67654 0.67959 0.68123 Alpha virt. eigenvalues -- 0.68739 0.68942 0.69507 0.69633 0.69739 Alpha virt. eigenvalues -- 0.70022 0.70646 0.70840 0.71517 0.71904 Alpha virt. eigenvalues -- 0.71973 0.72179 0.72502 0.72921 0.73134 Alpha virt. eigenvalues -- 0.73370 0.73660 0.74488 0.74784 0.74881 Alpha virt. eigenvalues -- 0.75254 0.75339 0.76168 0.76413 0.76858 Alpha virt. eigenvalues -- 0.77200 0.77645 0.77728 0.78271 0.78448 Alpha virt. eigenvalues -- 0.78678 0.78966 0.79304 0.79456 0.79843 Alpha virt. eigenvalues -- 0.80244 0.80450 0.80525 0.80793 0.81088 Alpha virt. eigenvalues -- 0.81376 0.81489 0.81819 0.82034 0.82229 Alpha virt. eigenvalues -- 0.82623 0.82915 0.83171 0.83304 0.83598 Alpha virt. eigenvalues -- 0.84171 0.84463 0.84685 0.84954 0.85204 Alpha virt. eigenvalues -- 0.85409 0.86262 0.86422 0.86860 0.87041 Alpha virt. eigenvalues -- 0.87655 0.88304 0.88764 0.89517 0.89648 Alpha virt. eigenvalues -- 0.90534 0.91082 0.91791 0.92195 0.92823 Alpha virt. eigenvalues -- 0.93480 0.93978 0.94680 0.95439 0.95862 Alpha virt. eigenvalues -- 0.96368 0.96995 0.97765 0.98683 0.99585 Alpha virt. eigenvalues -- 0.99813 1.00584 1.00940 1.01737 1.01986 Alpha virt. eigenvalues -- 1.02580 1.02819 1.03211 1.03724 1.04568 Alpha virt. eigenvalues -- 1.05507 1.06354 1.06567 1.07505 1.07733 Alpha virt. eigenvalues -- 1.08420 1.09234 1.10160 1.10947 1.11824 Alpha virt. eigenvalues -- 1.12158 1.13099 1.13340 1.14052 1.14369 Alpha virt. eigenvalues -- 1.15105 1.15619 1.16165 1.16659 1.17499 Alpha virt. eigenvalues -- 1.18062 1.18423 1.19040 1.19484 1.19789 Alpha virt. eigenvalues -- 1.20312 1.20634 1.20801 1.21234 1.21849 Alpha virt. eigenvalues -- 1.22103 1.22511 1.22707 1.23376 1.24087 Alpha virt. eigenvalues -- 1.24585 1.24849 1.25165 1.25820 1.25934 Alpha virt. eigenvalues -- 1.26167 1.27054 1.28039 1.28201 1.28768 Alpha virt. eigenvalues -- 1.29450 1.30420 1.30680 1.31377 1.31922 Alpha virt. eigenvalues -- 1.32194 1.32432 1.32508 1.33300 1.33576 Alpha virt. eigenvalues -- 1.33819 1.34317 1.34583 1.34986 1.35525 Alpha virt. eigenvalues -- 1.35602 1.36059 1.36250 1.36357 1.36976 Alpha virt. eigenvalues -- 1.37360 1.37763 1.38428 1.38694 1.38813 Alpha virt. eigenvalues -- 1.39944 1.40192 1.40441 1.41155 1.42385 Alpha virt. eigenvalues -- 1.42786 1.43423 1.44110 1.44552 1.44928 Alpha virt. eigenvalues -- 1.45724 1.47655 1.48030 1.48140 1.48517 Alpha virt. eigenvalues -- 1.49456 1.49564 1.49984 1.50664 1.51143 Alpha virt. eigenvalues -- 1.52013 1.52064 1.52700 1.53440 1.53612 Alpha virt. eigenvalues -- 1.54284 1.55191 1.55507 1.56089 1.56197 Alpha virt. eigenvalues -- 1.56809 1.57466 1.58170 1.58426 1.58731 Alpha virt. eigenvalues -- 1.59723 1.60049 1.61408 1.61867 1.62409 Alpha virt. eigenvalues -- 1.62997 1.63557 1.63638 1.64869 1.65070 Alpha virt. eigenvalues -- 1.65763 1.66839 1.68113 1.68645 1.68850 Alpha virt. eigenvalues -- 1.69256 1.69849 1.71010 1.72415 1.74350 Alpha virt. eigenvalues -- 1.75260 1.76774 1.77387 1.78200 1.79125 Alpha virt. eigenvalues -- 1.79640 1.80361 1.81024 1.81580 1.82407 Alpha virt. eigenvalues -- 1.83524 1.83656 1.85072 1.85743 1.86583 Alpha virt. eigenvalues -- 1.87189 1.88428 1.89737 1.91011 1.91616 Alpha virt. eigenvalues -- 1.92440 1.93748 1.94078 1.94298 1.94978 Alpha virt. eigenvalues -- 1.96154 1.96522 1.97122 1.98552 1.98945 Alpha virt. eigenvalues -- 1.99727 2.00467 2.01111 2.01399 2.02185 Alpha virt. eigenvalues -- 2.02607 2.02993 2.04841 2.06778 2.07900 Alpha virt. eigenvalues -- 2.09673 2.12779 2.13852 2.15035 2.16300 Alpha virt. eigenvalues -- 2.17163 2.17928 2.18948 2.20030 2.21360 Alpha virt. eigenvalues -- 2.22906 2.24507 2.25350 2.26326 2.26733 Alpha virt. eigenvalues -- 2.26830 2.27840 2.29491 2.31139 2.31465 Alpha virt. eigenvalues -- 2.31948 2.33831 2.34109 2.34534 2.35275 Alpha virt. eigenvalues -- 2.35414 2.35896 2.36546 2.37079 2.38004 Alpha virt. eigenvalues -- 2.38202 2.38983 2.39519 2.41707 2.42544 Alpha virt. eigenvalues -- 2.43447 2.44311 2.44789 2.45944 2.47113 Alpha virt. eigenvalues -- 2.47648 2.48269 2.49883 2.51024 2.53782 Alpha virt. eigenvalues -- 2.54364 2.56610 2.59644 2.61158 2.61692 Alpha virt. eigenvalues -- 2.62764 2.63880 2.66267 2.66631 2.66770 Alpha virt. eigenvalues -- 2.66978 2.67181 2.68188 2.68284 2.69075 Alpha virt. eigenvalues -- 2.70215 2.71050 2.72145 2.72441 2.73130 Alpha virt. eigenvalues -- 2.74592 2.75092 2.75514 2.76009 2.76685 Alpha virt. eigenvalues -- 2.76856 2.77299 2.77592 2.78248 2.79209 Alpha virt. eigenvalues -- 2.80239 2.80539 2.81592 2.82283 2.83304 Alpha virt. eigenvalues -- 2.84233 2.84334 2.84808 2.85304 2.85974 Alpha virt. eigenvalues -- 2.86033 2.86700 2.87955 2.90320 2.90755 Alpha virt. eigenvalues -- 2.91098 2.91668 2.92587 2.93606 2.94036 Alpha virt. eigenvalues -- 2.95162 2.96218 2.96635 2.97541 2.98504 Alpha virt. eigenvalues -- 2.98708 2.98958 3.00429 3.01200 3.01509 Alpha virt. eigenvalues -- 3.03331 3.05416 3.06326 3.06717 3.08534 Alpha virt. eigenvalues -- 3.09073 3.10537 3.11635 3.11754 3.12383 Alpha virt. eigenvalues -- 3.12731 3.13138 3.14910 3.15549 3.16620 Alpha virt. eigenvalues -- 3.17344 3.17722 3.18136 3.19399 3.19826 Alpha virt. eigenvalues -- 3.20305 3.20934 3.22233 3.22349 3.23133 Alpha virt. eigenvalues -- 3.23798 3.24039 3.24900 3.25042 3.25856 Alpha virt. eigenvalues -- 3.26864 3.27993 3.28273 3.28560 3.29905 Alpha virt. eigenvalues -- 3.30623 3.30710 3.31617 3.31834 3.32162 Alpha virt. eigenvalues -- 3.32595 3.32903 3.33198 3.33659 3.34177 Alpha virt. eigenvalues -- 3.34547 3.35046 3.35310 3.36762 3.37031 Alpha virt. eigenvalues -- 3.37954 3.38186 3.38960 3.40399 3.41574 Alpha virt. eigenvalues -- 3.42067 3.42477 3.42613 3.42931 3.44129 Alpha virt. eigenvalues -- 3.44797 3.45297 3.45913 3.46964 3.47598 Alpha virt. eigenvalues -- 3.48204 3.49226 3.50115 3.50883 3.51067 Alpha virt. eigenvalues -- 3.51886 3.53007 3.53582 3.54388 3.54961 Alpha virt. eigenvalues -- 3.55115 3.56486 3.56746 3.57077 3.57257 Alpha virt. eigenvalues -- 3.58070 3.58377 3.58632 3.59209 3.59562 Alpha virt. eigenvalues -- 3.59815 3.59937 3.60271 3.61020 3.61225 Alpha virt. eigenvalues -- 3.61588 3.62400 3.62841 3.63107 3.63472 Alpha virt. eigenvalues -- 3.64075 3.64305 3.65105 3.65656 3.65903 Alpha virt. eigenvalues -- 3.66404 3.67155 3.67405 3.68326 3.68976 Alpha virt. eigenvalues -- 3.69132 3.70568 3.71448 3.71912 3.72448 Alpha virt. eigenvalues -- 3.73038 3.73412 3.74584 3.74640 3.75208 Alpha virt. eigenvalues -- 3.75576 3.76292 3.76581 3.77210 3.77396 Alpha virt. eigenvalues -- 3.77898 3.78693 3.79305 3.79611 3.80404 Alpha virt. eigenvalues -- 3.81470 3.82058 3.83157 3.83734 3.84509 Alpha virt. eigenvalues -- 3.85151 3.85396 3.86316 3.87048 3.87940 Alpha virt. eigenvalues -- 3.88660 3.89492 3.89952 3.90354 3.91237 Alpha virt. eigenvalues -- 3.92410 3.92966 3.93145 3.93783 3.94051 Alpha virt. eigenvalues -- 3.94967 3.95515 3.96020 3.96878 3.97004 Alpha virt. eigenvalues -- 3.98016 3.98274 3.99356 3.99761 4.01151 Alpha virt. eigenvalues -- 4.02741 4.03896 4.05465 4.06933 4.08726 Alpha virt. eigenvalues -- 4.10286 4.12266 4.13297 4.13763 4.14935 Alpha virt. eigenvalues -- 4.15790 4.17693 4.18338 4.22411 4.23110 Alpha virt. eigenvalues -- 4.23708 4.25668 4.25808 4.27232 4.29963 Alpha virt. eigenvalues -- 4.31442 4.33738 4.37813 4.39776 4.42844 Alpha virt. eigenvalues -- 4.50458 4.52769 4.53098 4.53674 4.54448 Alpha virt. eigenvalues -- 4.54759 4.59015 4.59684 4.64392 4.65544 Alpha virt. eigenvalues -- 4.65940 4.82772 4.83582 4.84664 4.85511 Alpha virt. eigenvalues -- 4.87902 4.90547 5.01662 5.03195 5.12429 Alpha virt. eigenvalues -- 5.14965 5.16568 5.20240 5.22970 5.24929 Alpha virt. eigenvalues -- 5.26646 5.28134 5.28897 5.29056 5.30943 Alpha virt. eigenvalues -- 5.31843 5.34783 5.47977 5.52026 5.58377 Alpha virt. eigenvalues -- 5.63780 5.74245 5.91999 6.10082 6.16451 Alpha virt. eigenvalues -- 6.87975 6.92764 6.95629 6.99200 7.07865 Alpha virt. eigenvalues -- 7.10369 7.31203 7.32120 7.32987 7.34491 Alpha virt. eigenvalues -- 23.69531 23.71939 23.73051 23.83223 23.94551 Alpha virt. eigenvalues -- 23.96912 23.98635 24.00200 24.00591 24.00895 Alpha virt. eigenvalues -- 24.04003 24.06116 24.06151 24.06461 24.07330 Alpha virt. eigenvalues -- 24.08163 24.09908 24.10911 24.11693 24.11833 Alpha virt. eigenvalues -- 24.12536 24.13925 24.16211 24.23476 24.27042 Alpha virt. eigenvalues -- 24.29737 35.65744 35.73936 50.08154 50.11711 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.391555 2 C -0.513403 3 H 0.150210 4 H 0.131331 5 H 0.130775 6 C -0.537789 7 H 0.143293 8 H 0.140753 9 H 0.139692 10 C -0.457830 11 H 0.130113 12 H 0.133238 13 H 0.149549 14 N -0.198633 15 C -0.074099 16 C -0.179731 17 C 0.542877 18 C -0.175377 19 C -0.308258 20 C -0.107124 21 C -0.291588 22 C 0.068217 23 H 0.114651 24 H 0.105784 25 H 0.106794 26 H 0.104792 27 H 0.124632 28 N 0.290423 29 C -0.494503 30 C 0.754678 31 C -0.116173 32 C -0.163936 33 C -0.127141 34 C -0.243862 35 C -0.480659 36 H 0.130529 37 H 0.109986 38 H 0.106926 39 H 0.106461 40 H 0.108613 41 H 0.180259 42 H 0.153243 43 C 0.120009 44 C 0.303052 45 C -0.134158 46 C -0.211229 47 C -0.087397 48 C -0.337294 49 C -0.063511 50 H 0.133377 51 H 0.110590 52 H 0.111748 53 H 0.110177 54 H 0.128946 55 O -0.474318 56 H 0.171046 57 O -0.482773 58 H 0.322467 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391555 2 C -0.101087 6 C -0.114050 10 C -0.044930 14 N 0.123834 15 C -0.074099 16 C -0.008684 17 C 0.542877 18 C -0.050745 19 C -0.203466 20 C -0.000330 21 C -0.185804 22 C 0.182868 28 N 0.290423 29 C -0.161001 30 C 0.754678 31 C -0.007561 32 C -0.057475 33 C -0.020215 34 C -0.133875 35 C -0.350129 43 C 0.120009 44 C 0.303052 45 C -0.005212 46 C -0.101052 47 C 0.024351 48 C -0.226704 49 C 0.069866 55 O -0.474318 57 O -0.482773 APT charges: 1 1 C 0.599133 2 C -0.016967 3 H 0.020533 4 H -0.019151 5 H -0.017469 6 C 0.032263 7 H -0.020621 8 H -0.020942 9 H -0.010498 10 C -0.022673 11 H -0.023313 12 H -0.019483 13 H 0.016222 14 N -1.053813 15 C 1.311229 16 C 0.426297 17 C 0.048321 18 C -0.097862 19 C -0.020355 20 C -0.060725 21 C -0.038745 22 C -0.091150 23 H 0.055153 24 H 0.037079 25 H 0.042179 26 H 0.037780 27 H 0.071146 28 N -1.092255 29 C 0.523269 30 C -0.032484 31 C -0.070556 32 C -0.035615 33 C -0.048348 34 C -0.037184 35 C -0.081926 36 H 0.055500 37 H 0.039824 38 H 0.043553 39 H 0.038779 40 H 0.047902 41 H 0.003485 42 H -0.043397 43 C 1.604460 44 C -0.140900 45 C -0.035723 46 C -0.059372 47 C -0.017416 48 C -0.062628 49 C -0.056962 50 H 0.064551 51 H 0.042925 52 H 0.047362 53 H 0.043205 54 H 0.067633 55 O -1.271259 56 H -0.016305 57 O -1.090238 58 H 0.406552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.599133 2 C -0.033053 6 C -0.019799 10 C -0.049247 14 N -0.647261 15 C 1.311229 16 C 0.409992 17 C 0.048321 18 C -0.026715 19 C 0.017425 20 C -0.018546 21 C -0.001666 22 C -0.035997 28 N -1.092255 29 C 0.483357 30 C -0.032484 31 C -0.022654 32 C 0.003164 33 C -0.004795 34 C 0.002640 35 C -0.026426 43 C 1.604460 44 C -0.140900 45 C 0.031910 46 C -0.016168 47 C 0.029945 48 C -0.019703 49 C 0.007589 55 O -1.271259 57 O -1.090238 Electronic spatial extent (au): = 11556.7856 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7649 Y= 2.7155 Z= 0.2200 Tot= 5.4888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.8893 YY= -170.7753 ZZ= -167.3761 XY= 0.8671 XZ= -15.0944 YZ= 7.3470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2091 YY= -1.0951 ZZ= 2.3042 XY= 0.8671 XZ= -15.0944 YZ= 7.3470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.0582 YYY= -38.5143 ZZZ= 4.7469 XYY= -39.6246 XXY= 25.3804 XXZ= 41.3175 XZZ= 1.8364 YZZ= 32.1545 YYZ= -6.0976 XYZ= 45.5221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6288.9693 YYYY= -5721.3868 ZZZZ= -3049.8364 XXXY= 114.6332 XXXZ= -84.5320 YYYX= -156.5130 YYYZ= 82.6780 ZZZX= -19.6374 ZZZY= -28.0945 XXYY= -2124.5156 XXZZ= -1555.5682 YYZZ= -1538.1190 XXYZ= 72.7360 YYXZ= -0.6502 ZZXY= -31.4443 N-N= 2.946846544534D+03 E-N=-8.843362919393D+03 KE= 1.262542177210D+03 Exact polarizability: 453.804 -17.843 432.378 -3.475 19.844 430.902 Approx polarizability: 503.299 -19.208 475.518 -10.674 21.219 510.247 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8909 -3.8003 -0.0005 -0.0002 0.0005 5.0950 Low frequencies --- 17.8130 23.1430 26.5851 Diagonal vibrational polarizability: 77.1563997 139.8918664 51.9110177 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 -- 17.7279 22.8834 26.5477 Red. masses -- 4.2420 4.2678 4.9552 Frc consts -- 0.0008 0.0013 0.0021 IR Inten -- 0.2188 0.2366 0.0728 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.07 -0.04 -0.02 -0.04 0.02 -0.02 -0.02 2 6 0.12 0.00 0.17 -0.03 -0.02 -0.02 0.07 0.00 0.00 3 1 0.12 0.09 0.17 -0.01 0.01 -0.03 0.07 0.03 0.00 4 1 0.13 -0.00 0.18 -0.05 -0.03 -0.03 0.07 0.02 0.00 5 1 0.15 -0.04 0.22 -0.03 -0.02 0.02 0.09 -0.03 0.02 6 6 0.06 -0.17 0.07 -0.07 -0.06 -0.03 0.02 -0.07 -0.02 7 1 0.01 -0.20 0.00 -0.08 -0.07 -0.04 -0.02 -0.09 -0.04 8 1 0.10 -0.21 0.11 -0.07 -0.06 0.01 0.05 -0.10 -0.01 9 1 0.08 -0.17 0.09 -0.08 -0.07 -0.04 0.02 -0.05 -0.02 10 6 -0.00 0.02 0.01 -0.04 -0.02 -0.09 -0.02 0.02 -0.04 11 1 -0.05 -0.02 -0.06 -0.05 -0.03 -0.10 -0.06 -0.00 -0.05 12 1 0.02 0.01 0.04 -0.05 -0.03 -0.09 -0.01 0.03 -0.03 13 1 -0.02 0.10 0.02 -0.02 0.01 -0.09 -0.03 0.05 -0.04 14 7 0.03 -0.04 0.05 -0.02 -0.01 -0.02 0.01 -0.05 -0.03 15 6 0.01 0.03 0.04 -0.00 0.02 -0.03 0.00 -0.03 -0.03 16 6 -0.00 0.02 0.02 0.01 0.01 -0.00 -0.01 -0.06 -0.03 17 6 -0.02 0.02 -0.01 0.02 0.01 0.03 -0.02 -0.07 0.00 18 6 -0.10 0.03 -0.12 -0.08 0.02 -0.10 -0.06 -0.04 -0.02 19 6 -0.13 0.03 -0.14 -0.07 0.02 -0.06 -0.08 -0.05 0.01 20 6 -0.08 0.02 -0.07 0.04 0.00 0.11 -0.06 -0.08 0.05 21 6 0.00 0.01 0.04 0.14 -0.01 0.24 -0.02 -0.10 0.07 22 6 0.03 0.01 0.07 0.13 -0.01 0.20 -0.01 -0.09 0.04 23 1 0.09 0.01 0.15 0.22 -0.02 0.31 0.02 -0.11 0.05 24 1 0.04 0.01 0.10 0.23 -0.02 0.37 -0.01 -0.12 0.10 25 1 -0.10 0.02 -0.09 0.05 0.00 0.14 -0.07 -0.08 0.07 26 1 -0.19 0.03 -0.23 -0.15 0.03 -0.17 -0.10 -0.03 -0.00 27 1 -0.15 0.03 -0.18 -0.17 0.03 -0.23 -0.07 -0.02 -0.05 28 7 0.01 0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.06 -0.06 29 6 0.02 -0.00 0.01 -0.01 0.03 0.01 -0.02 -0.07 -0.07 30 6 0.01 -0.02 -0.04 -0.02 0.03 0.02 0.03 -0.02 0.00 31 6 0.06 -0.03 -0.07 -0.02 0.04 0.03 -0.00 0.05 0.03 32 6 0.05 -0.05 -0.12 -0.03 0.03 0.04 0.05 0.10 0.10 33 6 -0.02 -0.05 -0.13 -0.04 0.01 0.06 0.14 0.08 0.13 34 6 -0.07 -0.03 -0.11 -0.03 0.00 0.05 0.17 0.02 0.10 35 6 -0.05 -0.02 -0.06 -0.02 0.01 0.03 0.11 -0.04 0.03 36 1 -0.09 -0.00 -0.04 -0.02 0.00 0.03 0.13 -0.09 0.01 37 1 -0.12 -0.03 -0.12 -0.04 -0.01 0.06 0.23 0.00 0.13 38 1 -0.03 -0.06 -0.17 -0.05 0.01 0.07 0.18 0.12 0.18 39 1 0.08 -0.06 -0.14 -0.04 0.04 0.05 0.03 0.15 0.12 40 1 0.11 -0.04 -0.05 -0.02 0.05 0.02 -0.07 0.06 0.01 41 1 0.00 0.02 0.03 -0.01 0.04 0.01 0.02 -0.11 -0.14 42 1 0.06 -0.01 0.02 -0.01 0.05 0.00 -0.10 -0.07 -0.09 43 6 0.01 -0.01 0.00 -0.00 0.03 0.00 -0.00 -0.02 -0.05 44 6 0.00 0.01 0.02 0.01 -0.00 -0.03 -0.03 0.03 -0.03 45 6 -0.02 0.03 0.02 0.07 -0.00 -0.04 -0.09 0.11 -0.06 46 6 -0.03 0.05 0.03 0.09 -0.04 -0.08 -0.11 0.18 -0.05 47 6 -0.02 0.06 0.05 0.06 -0.08 -0.10 -0.08 0.19 -0.01 48 6 0.01 0.04 0.05 0.00 -0.08 -0.09 -0.02 0.11 0.02 49 6 0.02 0.02 0.03 -0.02 -0.04 -0.05 0.01 0.03 0.00 50 1 0.04 0.01 0.04 -0.06 -0.04 -0.05 0.05 -0.02 0.02 51 1 0.02 0.05 0.06 -0.02 -0.10 -0.11 0.01 0.12 0.05 52 1 -0.03 0.08 0.06 0.07 -0.11 -0.13 -0.10 0.25 -0.01 53 1 -0.06 0.06 0.03 0.13 -0.04 -0.09 -0.16 0.24 -0.07 54 1 -0.04 0.02 0.00 0.09 0.03 -0.02 -0.11 0.11 -0.09 55 8 0.03 -0.03 -0.01 -0.01 0.05 0.02 0.01 -0.03 -0.04 56 1 -0.01 0.04 0.02 0.02 -0.01 -0.01 -0.02 -0.08 -0.04 57 8 0.02 0.10 0.06 0.01 0.03 -0.04 0.00 -0.00 -0.02 58 1 0.03 -0.07 0.02 -0.03 -0.00 -0.01 0.00 -0.06 -0.03 4 5 6 A A A Frequencies -- 30.0162 32.8077 41.3282 Red. masses -- 3.9374 3.3202 3.8684 Frc consts -- 0.0021 0.0021 0.0039 IR Inten -- 0.9863 0.2282 0.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.02 0.01 0.03 -0.04 0.03 0.02 -0.02 2 6 -0.00 0.03 -0.09 0.16 0.11 0.04 0.00 0.00 -0.02 3 1 -0.03 -0.05 -0.08 0.22 0.23 0.01 -0.00 -0.01 -0.02 4 1 0.02 0.05 -0.08 0.13 0.13 0.00 -0.00 -0.01 -0.02 5 1 -0.02 0.06 -0.16 0.23 0.03 0.14 -0.01 0.02 -0.03 6 6 0.08 0.18 -0.03 -0.04 -0.13 -0.02 0.04 0.04 -0.02 7 1 0.13 0.21 0.02 -0.16 -0.19 -0.07 0.06 0.05 -0.02 8 1 0.06 0.21 -0.09 0.04 -0.22 0.05 0.03 0.06 -0.04 9 1 0.09 0.19 -0.03 -0.04 -0.09 -0.03 0.05 0.04 -0.02 10 6 0.09 0.03 0.07 -0.10 0.15 -0.14 0.04 -0.00 0.01 11 1 0.13 0.05 0.12 -0.21 0.09 -0.20 0.06 0.01 0.02 12 1 0.09 0.04 0.08 -0.09 0.18 -0.14 0.05 -0.01 0.01 13 1 0.07 -0.05 0.08 -0.08 0.26 -0.15 0.04 -0.02 0.01 14 7 0.04 0.05 -0.02 0.00 -0.02 -0.03 0.02 0.02 -0.02 15 6 0.03 0.00 -0.02 0.02 0.02 -0.03 0.02 0.01 -0.02 16 6 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.02 17 6 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 -0.01 0.01 18 6 -0.07 0.01 -0.11 0.05 -0.00 0.06 -0.02 0.01 0.03 19 6 -0.10 0.00 -0.12 0.05 -0.00 0.08 -0.04 0.00 0.07 20 6 -0.06 -0.02 -0.05 0.02 -0.01 0.05 -0.04 -0.03 0.08 21 6 0.02 -0.03 0.04 -0.02 -0.02 -0.02 -0.03 -0.05 0.05 22 6 0.05 -0.03 0.05 -0.02 -0.02 -0.04 -0.02 -0.05 0.02 23 1 0.11 -0.04 0.12 -0.05 -0.02 -0.08 -0.01 -0.07 -0.00 24 1 0.05 -0.05 0.10 -0.04 -0.03 -0.05 -0.04 -0.08 0.06 25 1 -0.08 -0.02 -0.06 0.02 -0.01 0.06 -0.06 -0.03 0.11 26 1 -0.16 0.02 -0.19 0.07 0.00 0.13 -0.04 0.02 0.09 27 1 -0.11 0.02 -0.17 0.08 0.01 0.10 -0.01 0.03 0.03 28 7 0.03 -0.02 -0.02 0.02 -0.00 -0.02 0.01 -0.01 -0.03 29 6 0.02 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.02 30 6 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 31 6 -0.11 -0.09 0.04 -0.08 -0.05 0.03 0.10 0.11 -0.04 32 6 -0.15 -0.12 0.07 -0.12 -0.08 0.04 0.11 0.12 -0.03 33 6 -0.08 -0.07 0.05 -0.09 -0.06 0.04 -0.01 0.00 0.02 34 6 0.03 0.01 0.02 -0.01 -0.01 0.02 -0.14 -0.11 0.05 35 6 0.07 0.04 -0.00 0.02 0.01 0.00 -0.14 -0.12 0.04 36 1 0.15 0.10 -0.03 0.07 0.05 -0.01 -0.24 -0.21 0.06 37 1 0.09 0.05 0.01 0.01 0.01 0.02 -0.24 -0.20 0.08 38 1 -0.11 -0.09 0.07 -0.11 -0.08 0.05 -0.01 0.01 0.03 39 1 -0.24 -0.18 0.09 -0.17 -0.11 0.06 0.21 0.21 -0.05 40 1 -0.17 -0.12 0.05 -0.11 -0.06 0.03 0.19 0.19 -0.07 41 1 0.01 0.02 0.01 -0.00 0.02 0.00 -0.01 0.02 -0.03 42 1 0.03 0.02 -0.01 0.01 0.02 -0.01 -0.01 0.02 -0.03 43 6 0.02 -0.02 -0.02 0.01 -0.00 -0.01 0.02 -0.01 -0.03 44 6 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.02 45 6 -0.02 -0.06 0.05 0.01 -0.06 0.03 0.02 -0.13 0.05 46 6 -0.03 -0.05 0.08 0.01 -0.06 0.04 0.01 -0.12 0.07 47 6 -0.02 0.03 0.08 0.01 -0.01 0.02 -0.00 0.02 0.02 48 6 0.01 0.08 0.04 0.01 0.05 -0.01 -0.01 0.15 -0.05 49 6 0.02 0.06 0.01 0.01 0.05 -0.02 0.00 0.14 -0.07 50 1 0.04 0.11 -0.02 0.01 0.09 -0.04 0.01 0.24 -0.12 51 1 0.02 0.14 0.04 0.00 0.09 -0.02 -0.01 0.26 -0.09 52 1 -0.03 0.04 0.10 0.01 -0.01 0.03 -0.01 0.03 0.04 53 1 -0.05 -0.09 0.11 0.01 -0.10 0.06 0.01 -0.22 0.13 54 1 -0.03 -0.12 0.05 0.02 -0.10 0.04 0.03 -0.25 0.09 55 8 0.02 -0.04 -0.04 0.01 -0.00 -0.01 0.02 -0.02 -0.04 56 1 0.02 -0.00 -0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.03 57 8 0.02 -0.03 -0.01 0.04 0.07 -0.04 0.01 0.01 -0.02 58 1 0.04 0.04 -0.02 -0.00 -0.03 -0.02 0.02 0.01 -0.03 7 8 9 A A A Frequencies -- 46.1091 51.3270 62.5949 Red. masses -- 4.2143 4.3148 4.6304 Frc consts -- 0.0053 0.0067 0.0107 IR Inten -- 0.5389 1.6402 0.8053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.03 0.03 0.08 0.04 0.08 -0.02 0.01 2 6 -0.04 -0.08 0.06 0.15 0.12 -0.00 0.03 -0.03 0.06 3 1 -0.08 -0.07 0.08 0.16 0.13 -0.01 -0.04 -0.02 0.09 4 1 -0.02 -0.10 0.09 0.16 0.21 -0.02 0.08 -0.05 0.12 5 1 -0.05 -0.07 0.04 0.21 0.06 -0.01 0.02 -0.01 0.02 6 6 0.00 -0.09 0.02 0.06 0.08 0.02 0.17 -0.03 -0.03 7 1 0.03 -0.08 -0.00 -0.04 0.05 0.05 0.21 -0.02 -0.07 8 1 -0.01 -0.07 0.03 0.13 0.01 -0.03 0.15 -0.01 -0.06 9 1 0.01 -0.12 0.04 0.09 0.19 0.03 0.20 -0.06 0.02 10 6 0.01 -0.09 0.02 -0.07 0.17 0.10 0.10 -0.04 0.05 11 1 0.03 -0.09 0.01 -0.15 0.14 0.10 0.13 -0.04 0.02 12 1 0.01 -0.12 0.03 -0.03 0.26 0.13 0.13 -0.07 0.09 13 1 0.00 -0.09 0.02 -0.12 0.19 0.12 0.05 -0.04 0.07 14 7 -0.02 -0.03 0.01 -0.02 -0.05 0.02 0.03 0.02 -0.06 15 6 -0.03 -0.01 0.01 -0.05 -0.08 0.03 -0.01 0.05 -0.06 16 6 -0.03 0.00 -0.00 -0.05 -0.04 0.01 -0.03 0.03 -0.08 17 6 -0.01 0.01 0.01 0.02 -0.03 -0.02 -0.02 0.03 -0.04 18 6 -0.00 -0.00 0.02 0.03 -0.08 -0.08 0.00 0.04 0.01 19 6 0.03 -0.00 0.05 0.11 -0.07 -0.09 0.05 0.03 0.11 20 6 0.04 0.01 0.07 0.17 -0.01 -0.04 0.08 0.02 0.15 21 6 0.03 0.01 0.05 0.15 0.04 0.01 0.04 0.01 0.08 22 6 0.00 0.01 0.03 0.07 0.03 0.02 -0.01 0.01 -0.02 23 1 -0.01 0.01 0.02 0.07 0.07 0.07 -0.03 0.00 -0.06 24 1 0.04 0.02 0.07 0.20 0.09 0.05 0.05 -0.01 0.11 25 1 0.07 0.01 0.09 0.23 0.00 -0.05 0.12 0.01 0.23 26 1 0.04 -0.00 0.05 0.12 -0.11 -0.13 0.08 0.04 0.16 27 1 -0.01 -0.01 0.00 -0.01 -0.13 -0.11 -0.01 0.05 -0.01 28 7 -0.03 0.02 -0.02 -0.06 -0.02 0.01 -0.02 0.02 -0.08 29 6 -0.03 -0.00 -0.04 -0.07 -0.02 0.00 -0.02 0.04 -0.06 30 6 -0.00 0.03 -0.05 -0.05 -0.01 0.00 -0.02 0.04 -0.04 31 6 -0.06 -0.02 -0.03 0.00 0.04 -0.01 -0.04 0.05 -0.02 32 6 -0.01 0.02 -0.05 0.05 0.07 -0.02 -0.06 0.04 0.01 33 6 0.10 0.11 -0.08 0.04 0.07 -0.02 -0.06 0.01 0.03 34 6 0.16 0.16 -0.09 -0.01 0.02 -0.00 -0.04 -0.00 0.01 35 6 0.11 0.12 -0.08 -0.06 -0.02 0.01 -0.02 0.01 -0.02 36 1 0.16 0.16 -0.09 -0.10 -0.05 0.02 -0.01 -0.00 -0.03 37 1 0.26 0.23 -0.12 -0.02 0.01 -0.00 -0.05 -0.03 0.03 38 1 0.15 0.15 -0.09 0.08 0.10 -0.03 -0.08 -0.00 0.05 39 1 -0.06 -0.02 -0.03 0.09 0.11 -0.03 -0.07 0.05 0.02 40 1 -0.15 -0.09 -0.01 0.01 0.04 -0.01 -0.03 0.08 -0.04 41 1 -0.02 -0.01 -0.07 -0.06 -0.03 -0.01 -0.01 0.02 -0.05 42 1 -0.06 -0.02 -0.04 -0.08 -0.03 0.00 -0.02 0.05 -0.07 43 6 -0.02 0.02 -0.02 -0.05 -0.03 -0.00 -0.03 0.00 -0.09 44 6 -0.02 0.01 -0.02 -0.05 -0.02 -0.01 -0.04 0.00 -0.04 45 6 -0.00 -0.14 0.06 -0.05 -0.04 0.00 -0.10 0.05 -0.06 46 6 -0.00 -0.16 0.09 -0.04 -0.04 0.00 -0.10 -0.01 0.03 47 6 -0.02 -0.03 0.03 -0.05 -0.03 -0.01 -0.04 -0.13 0.13 48 6 -0.03 0.11 -0.04 -0.05 -0.02 -0.01 0.02 -0.16 0.14 49 6 -0.04 0.13 -0.06 -0.06 -0.01 -0.01 0.02 -0.09 0.05 50 1 -0.04 0.23 -0.12 -0.06 -0.00 -0.02 0.06 -0.13 0.05 51 1 -0.05 0.20 -0.08 -0.06 -0.01 -0.02 0.07 -0.24 0.21 52 1 -0.02 -0.05 0.05 -0.05 -0.04 -0.00 -0.03 -0.18 0.20 53 1 0.01 -0.27 0.15 -0.04 -0.06 0.01 -0.14 0.02 0.02 54 1 0.01 -0.24 0.10 -0.04 -0.05 0.01 -0.15 0.12 -0.13 55 8 -0.02 0.02 -0.02 -0.03 -0.04 -0.01 -0.02 -0.03 -0.12 56 1 -0.05 -0.00 -0.00 -0.06 -0.03 0.01 -0.03 0.02 -0.09 57 8 -0.03 -0.00 0.02 -0.06 -0.11 0.04 -0.02 0.09 -0.03 58 1 -0.01 -0.03 -0.00 -0.01 -0.02 0.01 0.04 -0.03 -0.10 10 11 12 A A A Frequencies -- 87.8714 96.6923 112.8588 Red. masses -- 5.4060 5.3411 5.5747 Frc consts -- 0.0246 0.0294 0.0418 IR Inten -- 1.5745 1.8510 9.6883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.02 -0.05 0.03 0.04 0.06 -0.04 -0.02 2 6 0.01 0.01 0.02 -0.09 0.01 0.05 0.07 -0.04 -0.01 3 1 0.06 0.03 0.00 -0.13 0.00 0.07 -0.08 -0.08 0.05 4 1 -0.01 0.01 -0.01 -0.07 -0.01 0.08 0.19 0.03 0.09 5 1 0.02 0.00 0.06 -0.11 0.03 0.03 0.12 -0.07 -0.17 6 6 -0.03 -0.02 0.03 -0.06 0.04 0.04 0.21 -0.01 -0.08 7 1 -0.06 -0.03 0.04 -0.02 0.05 0.04 0.23 -0.01 -0.11 8 1 -0.02 -0.04 0.05 -0.09 0.07 0.05 0.23 -0.02 -0.20 9 1 -0.04 -0.00 0.02 -0.07 0.00 0.04 0.29 0.02 -0.00 10 6 -0.03 0.02 0.00 -0.03 -0.00 0.03 0.02 -0.02 0.11 11 1 -0.04 0.01 -0.01 -0.00 0.01 0.04 0.02 -0.02 0.13 12 1 -0.02 0.02 0.01 -0.04 -0.02 0.02 0.07 0.03 0.15 13 1 -0.02 0.04 0.00 -0.01 -0.01 0.03 -0.05 -0.06 0.14 14 7 -0.00 -0.01 0.04 -0.04 0.05 0.04 -0.03 -0.12 -0.10 15 6 -0.00 -0.05 0.04 -0.03 0.09 0.04 -0.01 0.02 -0.10 16 6 0.00 -0.02 0.02 -0.05 0.05 0.00 0.01 -0.03 -0.03 17 6 0.02 -0.02 0.03 -0.05 0.05 -0.03 0.02 -0.03 -0.00 18 6 0.00 -0.03 -0.00 -0.01 0.01 -0.04 0.02 -0.03 0.01 19 6 -0.04 -0.03 -0.06 0.08 0.02 -0.02 0.00 -0.03 -0.01 20 6 -0.06 -0.02 -0.09 0.13 0.08 0.02 -0.02 -0.03 -0.04 21 6 -0.02 -0.02 -0.04 0.08 0.12 0.02 -0.01 -0.04 -0.04 22 6 0.02 -0.02 0.02 -0.01 0.11 -0.01 0.01 -0.04 -0.02 23 1 0.03 -0.02 0.05 -0.04 0.15 -0.00 0.01 -0.04 -0.02 24 1 -0.03 -0.02 -0.06 0.12 0.17 0.04 -0.02 -0.04 -0.05 25 1 -0.10 -0.02 -0.15 0.21 0.09 0.05 -0.04 -0.03 -0.06 26 1 -0.06 -0.03 -0.10 0.12 -0.01 -0.02 0.00 -0.02 -0.01 27 1 0.01 -0.03 0.01 -0.04 -0.03 -0.06 0.04 -0.02 0.02 28 7 0.01 0.02 -0.07 0.00 -0.02 -0.03 -0.01 -0.01 0.03 29 6 -0.03 -0.06 -0.18 0.07 -0.11 -0.11 0.01 -0.01 0.04 30 6 -0.01 -0.03 -0.12 0.11 -0.08 -0.08 0.01 -0.02 0.02 31 6 -0.04 0.04 -0.08 0.07 -0.05 -0.05 0.02 -0.03 0.02 32 6 -0.04 0.06 0.01 0.02 -0.08 0.04 0.02 -0.03 0.01 33 6 -0.01 -0.01 0.07 0.01 -0.16 0.09 0.01 -0.02 0.01 34 6 0.03 -0.09 0.03 0.08 -0.19 0.06 0.01 -0.01 0.01 35 6 0.02 -0.10 -0.06 0.13 -0.15 -0.03 0.01 -0.01 0.02 36 1 0.04 -0.16 -0.09 0.17 -0.19 -0.06 0.01 -0.00 0.02 37 1 0.05 -0.14 0.08 0.08 -0.25 0.10 0.01 -0.01 0.00 38 1 -0.01 -0.01 0.14 -0.04 -0.20 0.16 0.01 -0.03 -0.00 39 1 -0.07 0.11 0.04 -0.03 -0.05 0.07 0.02 -0.04 0.01 40 1 -0.08 0.09 -0.12 0.06 -0.00 -0.08 0.02 -0.03 0.02 41 1 0.02 -0.07 -0.30 0.11 -0.16 -0.16 0.00 -0.01 0.05 42 1 -0.16 -0.12 -0.17 -0.00 -0.17 -0.09 0.03 -0.02 0.04 43 6 0.00 0.16 -0.02 -0.03 -0.02 -0.02 -0.09 0.08 0.11 44 6 0.01 0.16 -0.03 -0.02 -0.05 -0.02 -0.08 0.04 0.09 45 6 0.02 0.10 -0.00 -0.03 -0.06 -0.00 0.01 0.03 0.08 46 6 0.05 -0.05 0.08 -0.04 -0.01 -0.01 0.04 -0.00 -0.00 47 6 0.08 -0.15 0.13 -0.05 0.05 -0.03 -0.03 -0.01 -0.07 48 6 0.06 -0.06 0.09 -0.03 0.06 -0.04 -0.11 -0.00 -0.06 49 6 0.03 0.09 0.00 -0.02 0.00 -0.03 -0.14 0.02 0.03 50 1 0.03 0.13 -0.02 -0.00 0.00 -0.03 -0.21 0.03 0.04 51 1 0.07 -0.13 0.12 -0.03 0.10 -0.05 -0.16 -0.01 -0.11 52 1 0.10 -0.29 0.20 -0.06 0.10 -0.05 -0.01 -0.02 -0.14 53 1 0.06 -0.11 0.11 -0.06 -0.02 -0.01 0.11 -0.01 -0.01 54 1 0.01 0.15 -0.03 -0.03 -0.11 0.00 0.06 0.04 0.13 55 8 -0.00 0.26 0.06 -0.07 0.03 -0.00 -0.14 0.18 0.17 56 1 -0.05 -0.06 0.02 -0.08 0.07 0.02 0.08 -0.04 -0.05 57 8 -0.02 -0.13 0.04 -0.02 0.17 0.04 0.04 0.18 -0.13 58 1 0.03 0.08 0.04 -0.05 0.01 0.04 -0.03 -0.17 -0.13 13 14 15 A A A Frequencies -- 120.3986 146.5754 180.7149 Red. masses -- 5.1466 4.4646 4.1915 Frc consts -- 0.0440 0.0565 0.0807 IR Inten -- 7.7221 2.3916 3.9291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.01 0.04 0.08 -0.00 0.07 -0.02 0.00 2 6 -0.00 -0.05 -0.14 -0.09 0.06 0.11 0.13 -0.02 -0.11 3 1 -0.09 -0.17 -0.10 -0.03 0.13 0.09 0.28 -0.04 -0.17 4 1 0.09 0.09 -0.09 -0.15 -0.10 0.09 0.03 0.01 -0.23 5 1 0.05 -0.09 -0.32 -0.17 0.13 0.24 0.13 -0.04 -0.01 6 6 -0.10 0.10 0.03 -0.01 0.02 0.02 -0.10 0.03 0.08 7 1 -0.11 0.12 0.15 0.09 0.04 -0.06 -0.12 0.05 0.17 8 1 -0.10 0.11 -0.02 -0.10 0.09 0.12 -0.12 0.05 0.16 9 1 -0.13 0.18 -0.02 -0.06 -0.14 0.01 -0.20 0.05 -0.04 10 6 -0.10 -0.01 0.10 0.15 -0.01 -0.14 0.11 -0.05 -0.08 11 1 -0.16 0.01 0.28 0.24 0.01 -0.22 0.09 -0.01 0.08 12 1 -0.15 0.13 -0.01 0.09 -0.17 -0.16 -0.02 -0.01 -0.24 13 1 -0.01 -0.15 0.06 0.20 0.04 -0.17 0.29 -0.15 -0.15 14 7 -0.05 -0.20 0.07 0.08 0.22 0.00 0.13 -0.04 0.09 15 6 0.03 0.03 0.05 0.05 0.08 0.01 0.09 -0.02 0.09 16 6 0.01 -0.04 0.04 0.01 -0.07 0.03 0.03 0.00 -0.01 17 6 0.02 -0.04 0.05 0.02 -0.08 0.06 0.05 0.00 -0.01 18 6 0.03 -0.06 0.03 0.04 -0.11 0.03 0.03 0.02 0.00 19 6 0.02 -0.05 -0.02 0.05 -0.10 -0.05 -0.01 0.02 0.01 20 6 0.01 -0.03 -0.05 0.04 -0.06 -0.09 -0.03 -0.01 0.01 21 6 0.01 -0.02 -0.02 0.04 -0.03 -0.04 -0.01 -0.04 -0.00 22 6 0.01 -0.02 0.03 0.03 -0.04 0.04 0.03 -0.03 -0.01 23 1 0.01 -0.01 0.04 0.02 -0.01 0.07 0.05 -0.05 -0.02 24 1 0.00 0.00 -0.04 0.04 0.01 -0.06 -0.02 -0.07 -0.00 25 1 0.00 -0.03 -0.09 0.03 -0.05 -0.16 -0.05 -0.02 0.01 26 1 0.02 -0.07 -0.03 0.05 -0.13 -0.09 -0.02 0.04 0.03 27 1 0.03 -0.08 0.05 0.04 -0.14 0.04 0.04 0.05 0.01 28 7 0.00 -0.01 -0.01 0.00 -0.06 -0.01 0.01 0.03 -0.03 29 6 -0.05 -0.00 -0.03 -0.07 -0.04 -0.01 0.04 0.04 -0.02 30 6 -0.06 -0.00 -0.01 -0.11 -0.06 0.01 0.07 0.07 -0.03 31 6 -0.06 0.02 -0.01 -0.09 -0.04 0.01 0.06 0.07 -0.03 32 6 -0.03 0.04 -0.01 -0.01 0.03 -0.01 -0.01 0.02 -0.00 33 6 -0.00 0.05 -0.01 0.05 0.08 -0.02 -0.07 -0.03 0.02 34 6 -0.02 0.03 -0.01 0.00 0.03 -0.01 -0.01 0.00 -0.00 35 6 -0.05 0.00 -0.01 -0.08 -0.04 0.01 0.06 0.06 -0.03 36 1 -0.06 -0.01 -0.01 -0.11 -0.06 0.02 0.08 0.07 -0.03 37 1 0.00 0.04 -0.01 0.04 0.05 -0.02 -0.04 -0.03 0.01 38 1 0.03 0.08 -0.02 0.14 0.14 -0.04 -0.14 -0.09 0.04 39 1 -0.02 0.06 -0.01 0.02 0.05 -0.02 -0.03 0.00 0.00 40 1 -0.08 0.01 -0.01 -0.12 -0.06 0.02 0.08 0.09 -0.04 41 1 -0.04 0.01 -0.07 -0.08 -0.00 -0.03 0.04 0.01 -0.01 42 1 -0.08 -0.01 -0.03 -0.09 -0.03 -0.01 0.04 0.03 -0.02 43 6 0.04 -0.01 -0.04 -0.02 -0.01 0.02 -0.06 0.03 0.00 44 6 0.03 0.03 -0.04 -0.03 0.00 0.01 -0.10 0.02 0.04 45 6 0.01 0.03 -0.03 -0.02 0.00 0.01 -0.07 0.00 0.03 46 6 0.01 -0.00 0.01 -0.02 -0.01 -0.00 -0.05 -0.02 -0.01 47 6 0.04 -0.03 0.05 -0.03 -0.02 -0.00 -0.09 -0.04 -0.05 48 6 0.06 -0.01 0.04 -0.03 -0.02 -0.00 -0.13 -0.04 -0.05 49 6 0.06 0.02 -0.01 -0.04 -0.01 0.00 -0.14 -0.01 0.00 50 1 0.08 0.03 -0.02 -0.05 -0.01 0.01 -0.20 -0.01 0.01 51 1 0.08 -0.03 0.06 -0.04 -0.03 -0.00 -0.15 -0.05 -0.07 52 1 0.04 -0.07 0.09 -0.02 -0.03 -0.01 -0.08 -0.06 -0.08 53 1 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 -0.01 -0.03 -0.02 54 1 -0.01 0.04 -0.06 -0.02 0.01 0.01 -0.05 0.02 0.05 55 8 0.09 -0.06 -0.06 -0.02 0.00 0.03 -0.09 -0.00 -0.04 56 1 -0.02 -0.07 0.04 0.01 -0.12 0.01 -0.03 0.01 0.01 57 8 0.10 0.33 0.04 0.06 0.15 0.01 0.06 0.00 0.14 58 1 -0.08 -0.28 0.09 0.04 0.12 0.02 0.11 -0.08 0.09 16 17 18 A A A Frequencies -- 186.0310 205.1012 206.9745 Red. masses -- 4.5197 5.0860 5.6697 Frc consts -- 0.0922 0.1261 0.1431 IR Inten -- 1.9481 7.6582 3.1582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.03 0.03 0.01 -0.03 0.02 0.04 2 6 -0.08 0.02 0.09 -0.08 0.03 0.07 -0.05 0.02 0.07 3 1 -0.16 0.03 0.12 -0.15 0.04 0.10 -0.08 0.02 0.08 4 1 -0.03 -0.01 0.16 -0.05 -0.02 0.13 -0.04 -0.01 0.09 5 1 -0.09 0.03 0.05 -0.10 0.05 0.05 -0.06 0.03 0.06 6 6 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.06 0.02 0.06 7 1 0.05 -0.02 -0.06 0.03 0.02 -0.03 -0.03 0.04 0.06 8 1 0.04 -0.02 -0.04 -0.03 0.04 0.01 -0.09 0.05 0.09 9 1 0.08 -0.03 0.04 0.00 -0.04 0.02 -0.09 -0.02 0.03 10 6 -0.06 0.03 0.06 -0.03 0.03 0.01 -0.02 0.02 0.04 11 1 -0.05 0.01 -0.02 -0.01 0.02 -0.07 -0.03 0.02 0.05 12 1 0.01 0.01 0.14 0.01 -0.02 0.06 -0.03 0.03 0.03 13 1 -0.15 0.08 0.10 -0.08 0.08 0.03 -0.01 0.01 0.03 14 7 -0.06 0.03 -0.02 -0.03 0.05 -0.01 -0.01 0.02 0.04 15 6 -0.02 -0.00 -0.02 -0.03 0.00 -0.01 0.00 -0.00 0.04 16 6 0.03 -0.02 0.04 -0.03 -0.04 -0.01 -0.01 -0.04 -0.04 17 6 0.11 -0.03 0.17 -0.05 -0.06 -0.06 -0.05 -0.08 -0.12 18 6 0.12 -0.05 0.15 -0.04 -0.08 -0.07 -0.05 -0.09 -0.13 19 6 0.01 -0.04 -0.01 0.01 -0.08 -0.02 0.02 -0.10 -0.03 20 6 -0.08 -0.04 -0.15 0.05 -0.08 0.04 0.08 -0.12 0.07 21 6 0.00 -0.03 -0.01 0.01 -0.06 -0.01 0.02 -0.12 -0.01 22 6 0.11 -0.03 0.15 -0.05 -0.06 -0.06 -0.05 -0.11 -0.12 23 1 0.14 -0.03 0.21 -0.06 -0.06 -0.09 -0.06 -0.12 -0.16 24 1 -0.03 -0.02 -0.07 0.02 -0.05 0.01 0.04 -0.12 0.02 25 1 -0.20 -0.03 -0.33 0.11 -0.08 0.10 0.15 -0.13 0.19 26 1 -0.02 -0.05 -0.06 0.03 -0.08 -0.00 0.03 -0.09 0.01 27 1 0.16 -0.06 0.22 -0.06 -0.09 -0.09 -0.08 -0.10 -0.17 28 7 -0.01 0.06 -0.01 -0.04 -0.00 0.03 0.04 -0.06 -0.09 29 6 0.04 0.04 -0.03 0.02 -0.00 0.05 0.04 0.05 0.03 30 6 0.10 0.11 -0.05 0.10 0.05 0.04 0.06 0.10 0.07 31 6 0.09 0.11 -0.04 0.13 0.02 0.03 0.09 0.07 0.05 32 6 -0.02 0.03 -0.00 0.05 -0.05 0.00 0.01 -0.00 -0.01 33 6 -0.11 -0.05 0.02 -0.05 -0.09 0.00 -0.09 -0.01 -0.03 34 6 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.07 0.08 -0.02 35 6 0.09 0.10 -0.04 0.09 0.07 0.03 0.02 0.15 0.04 36 1 0.13 0.12 -0.05 0.10 0.12 0.03 0.02 0.22 0.06 37 1 -0.06 -0.03 0.01 -0.05 0.00 -0.01 -0.12 0.09 -0.04 38 1 -0.23 -0.15 0.06 -0.14 -0.17 -0.00 -0.18 -0.09 -0.06 39 1 -0.05 0.00 0.01 0.04 -0.09 -0.00 0.03 -0.06 -0.03 40 1 0.12 0.14 -0.05 0.18 0.02 0.04 0.15 0.06 0.07 41 1 0.06 -0.02 -0.04 0.03 -0.06 0.06 0.04 -0.01 0.09 42 1 0.01 0.02 -0.03 0.01 -0.00 0.05 0.05 0.16 -0.02 43 6 -0.01 -0.01 -0.04 -0.01 0.02 0.01 0.01 0.02 -0.04 44 6 -0.00 -0.06 -0.02 -0.07 0.21 0.02 0.06 -0.09 -0.07 45 6 -0.03 -0.06 -0.02 0.01 0.20 0.01 0.00 -0.09 -0.06 46 6 -0.05 -0.01 -0.01 0.08 0.00 0.01 -0.04 -0.01 -0.01 47 6 -0.04 0.03 -0.01 0.05 -0.14 0.02 0.00 0.07 0.02 48 6 -0.01 -0.00 -0.01 -0.06 0.01 -0.04 0.08 0.02 0.03 49 6 0.01 -0.05 -0.01 -0.11 0.18 -0.03 0.12 -0.06 -0.03 50 1 0.02 -0.06 -0.01 -0.18 0.24 -0.04 0.19 -0.07 -0.04 51 1 0.00 0.02 0.00 -0.10 -0.05 -0.07 0.13 0.06 0.06 52 1 -0.06 0.07 -0.02 0.11 -0.33 0.05 -0.03 0.15 0.05 53 1 -0.07 -0.00 -0.02 0.16 -0.06 0.03 -0.11 0.01 -0.00 54 1 -0.05 -0.08 -0.03 0.05 0.28 0.03 -0.04 -0.14 -0.09 55 8 -0.04 -0.04 -0.08 0.13 -0.15 -0.07 -0.09 0.23 0.09 56 1 0.03 -0.14 -0.00 -0.01 -0.01 -0.01 -0.05 0.00 -0.02 57 8 0.01 -0.01 -0.07 -0.03 0.03 -0.01 0.00 0.04 0.05 58 1 -0.06 0.04 -0.01 -0.05 0.01 0.01 0.00 0.04 0.04 19 20 21 A A A Frequencies -- 214.1569 230.5117 243.1403 Red. masses -- 1.0455 4.3932 4.5212 Frc consts -- 0.0283 0.1375 0.1575 IR Inten -- 0.3805 5.9399 2.1830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.05 0.02 0.05 0.03 -0.00 -0.03 2 6 -0.01 -0.01 -0.01 -0.09 0.02 0.10 0.06 -0.00 -0.06 3 1 0.34 0.08 -0.15 -0.24 0.00 0.16 0.16 0.02 -0.10 4 1 -0.28 -0.17 -0.26 0.00 0.01 0.22 -0.01 -0.01 -0.13 5 1 -0.11 0.04 0.36 -0.10 0.03 -0.01 0.05 -0.01 0.03 6 6 -0.00 0.02 0.00 -0.04 0.01 0.05 0.04 -0.00 -0.04 7 1 -0.24 -0.06 0.12 0.00 0.02 0.02 0.04 -0.00 -0.04 8 1 0.18 -0.16 -0.09 -0.07 0.04 0.07 0.05 -0.01 -0.05 9 1 0.05 0.30 -0.02 -0.05 -0.05 0.05 0.05 0.01 -0.03 10 6 0.00 -0.01 0.03 -0.08 0.05 0.08 0.07 -0.03 -0.07 11 1 0.09 -0.05 -0.26 -0.10 0.02 0.01 0.09 -0.01 -0.03 12 1 0.16 -0.18 0.26 -0.01 0.05 0.16 0.01 -0.05 -0.13 13 1 -0.23 0.17 0.12 -0.17 0.10 0.11 0.14 -0.07 -0.10 14 7 -0.00 -0.01 0.00 -0.02 0.02 0.03 0.01 0.00 -0.03 15 6 0.00 0.00 0.00 0.05 -0.01 0.02 -0.05 0.00 -0.01 16 6 0.00 -0.00 -0.00 0.09 0.01 -0.02 -0.06 -0.02 0.04 17 6 0.00 -0.00 -0.00 0.09 0.01 -0.12 -0.11 -0.04 0.03 18 6 0.00 0.00 -0.00 0.05 0.06 -0.10 -0.09 -0.10 -0.01 19 6 0.00 -0.00 0.00 -0.01 0.04 0.00 0.00 -0.09 -0.02 20 6 0.00 -0.00 0.00 -0.00 -0.05 0.07 0.06 -0.02 0.01 21 6 -0.00 -0.01 -0.00 0.01 -0.11 -0.02 -0.01 0.04 0.01 22 6 0.00 -0.00 -0.01 0.06 -0.08 -0.12 -0.11 0.02 0.01 23 1 0.00 -0.01 -0.01 0.09 -0.15 -0.17 -0.16 0.06 0.00 24 1 -0.00 -0.01 -0.00 0.00 -0.19 0.01 0.01 0.10 0.00 25 1 0.00 -0.00 0.01 -0.02 -0.06 0.17 0.14 -0.01 0.03 26 1 0.00 0.00 0.00 -0.04 0.11 0.05 0.04 -0.14 -0.04 27 1 0.00 0.00 -0.01 0.06 0.13 -0.13 -0.13 -0.16 -0.02 28 7 0.00 -0.00 -0.00 0.07 0.02 -0.02 -0.07 0.02 0.08 29 6 0.00 0.00 -0.00 0.02 0.03 -0.06 -0.06 -0.05 -0.05 30 6 -0.00 0.00 -0.00 -0.05 -0.02 -0.10 0.02 0.06 -0.11 31 6 -0.00 -0.00 -0.00 -0.09 0.03 -0.07 0.01 0.14 -0.10 32 6 -0.00 -0.00 -0.00 -0.06 0.07 -0.01 -0.06 0.10 -0.01 33 6 0.00 0.00 -0.00 0.01 0.06 0.02 -0.12 0.00 0.04 34 6 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.01 35 6 0.00 0.00 -0.00 -0.03 -0.05 -0.07 0.06 0.06 -0.10 36 1 0.00 0.00 -0.00 -0.01 -0.10 -0.09 0.11 0.05 -0.13 37 1 0.00 0.00 -0.00 0.06 -0.04 0.03 0.00 -0.04 0.02 38 1 0.00 0.00 -0.00 0.05 0.10 0.06 -0.22 -0.07 0.11 39 1 -0.00 -0.00 0.00 -0.08 0.12 0.01 -0.10 0.12 0.01 40 1 -0.00 -0.00 -0.00 -0.14 0.06 -0.10 -0.01 0.19 -0.14 41 1 0.00 0.00 -0.00 -0.00 0.09 -0.07 -0.00 -0.10 -0.15 42 1 0.00 0.00 -0.00 0.05 -0.01 -0.04 -0.17 -0.16 -0.02 43 6 -0.00 0.00 -0.00 0.00 0.00 0.03 0.00 -0.01 0.07 44 6 -0.00 0.00 0.00 -0.01 -0.01 0.14 0.04 -0.04 0.11 45 6 -0.00 0.00 0.00 0.06 -0.01 0.13 0.11 -0.04 0.11 46 6 0.00 0.00 -0.00 0.08 0.03 0.02 0.11 0.03 0.03 47 6 -0.00 -0.00 -0.00 0.02 0.05 -0.06 0.08 0.10 -0.03 48 6 -0.00 -0.00 -0.00 -0.04 -0.02 0.00 0.05 0.00 0.04 49 6 -0.00 -0.00 0.00 -0.05 -0.06 0.11 0.04 -0.07 0.11 50 1 -0.00 -0.00 0.00 -0.10 -0.09 0.14 0.04 -0.11 0.14 51 1 -0.00 -0.00 -0.00 -0.08 -0.04 -0.04 0.01 -0.00 0.00 52 1 -0.00 -0.00 -0.00 0.02 0.11 -0.15 0.07 0.19 -0.11 53 1 0.00 0.00 -0.00 0.14 0.06 -0.01 0.13 0.05 0.01 54 1 0.00 0.00 0.00 0.11 0.00 0.18 0.15 -0.05 0.16 55 8 -0.00 0.00 -0.00 -0.06 -0.07 -0.08 0.02 -0.06 0.03 56 1 0.00 0.00 -0.00 0.04 0.07 0.01 -0.01 -0.03 0.02 57 8 0.01 0.02 -0.01 0.08 -0.02 -0.02 -0.06 0.02 0.01 58 1 -0.01 -0.02 0.00 -0.04 0.01 0.06 0.01 -0.03 -0.05 22 23 24 A A A Frequencies -- 260.3194 278.5396 301.8449 Red. masses -- 1.1116 1.0483 6.0440 Frc consts -- 0.0444 0.0479 0.3244 IR Inten -- 0.7824 0.1978 12.9127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 0.01 -0.01 2 6 -0.00 0.01 0.04 -0.03 -0.00 0.03 -0.02 0.02 0.04 3 1 0.33 0.14 -0.09 -0.17 -0.03 0.09 -0.02 0.06 0.04 4 1 -0.25 -0.15 -0.19 0.07 0.03 0.14 -0.03 -0.04 0.05 5 1 -0.08 0.05 0.41 -0.01 -0.00 -0.10 -0.04 0.03 0.08 6 6 0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 0.04 -0.01 7 1 0.10 0.03 -0.03 -0.43 -0.15 0.18 0.01 0.05 0.01 8 1 -0.06 0.07 0.03 0.34 -0.33 -0.15 0.01 0.04 -0.05 9 1 -0.00 -0.10 0.03 0.11 0.49 -0.03 0.02 0.07 -0.01 10 6 -0.01 -0.00 0.04 0.02 -0.01 -0.02 0.03 -0.00 -0.06 11 1 -0.10 0.06 0.44 -0.03 0.03 0.20 0.04 0.00 -0.08 12 1 -0.20 0.23 -0.25 -0.12 0.10 -0.21 -0.01 -0.05 -0.08 13 1 0.26 -0.29 -0.06 0.20 -0.16 -0.09 0.07 0.02 -0.08 14 7 -0.03 -0.00 -0.01 0.00 0.02 -0.00 -0.01 -0.01 -0.01 15 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.05 -0.04 -0.00 16 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.02 17 6 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.14 0.03 -0.11 18 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.10 0.10 -0.08 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.09 0.01 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.03 0.03 21 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.02 -0.11 -0.02 22 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.13 -0.07 -0.10 23 1 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.19 -0.15 -0.15 24 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.21 0.00 25 1 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.11 -0.04 0.09 26 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.06 0.17 0.05 27 1 0.01 0.01 -0.00 0.00 -0.00 0.00 0.13 0.19 -0.09 28 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.16 0.09 0.23 29 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 -0.07 0.07 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.08 31 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.08 32 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.05 -0.00 33 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.02 0.04 34 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.02 0.00 35 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.00 -0.07 36 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.08 -0.03 -0.10 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.05 0.03 38 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.10 -0.05 0.09 39 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.09 0.02 40 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.09 -0.11 41 1 -0.00 0.01 0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 42 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.11 -0.24 0.13 43 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.10 44 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.05 -0.09 45 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.04 -0.09 46 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.02 -0.02 47 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.03 0.03 48 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 49 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.09 50 1 0.00 0.01 -0.00 -0.00 0.00 0.00 0.08 0.01 -0.11 51 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.03 0.04 52 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.07 -0.04 0.09 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.03 -0.01 54 1 0.00 0.01 -0.00 0.00 0.00 0.00 -0.11 -0.08 -0.14 55 8 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.17 -0.01 0.22 56 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.04 0.09 0.05 57 8 0.00 -0.00 -0.05 -0.00 -0.01 -0.00 -0.05 0.06 0.02 58 1 -0.02 0.00 -0.02 0.00 0.02 -0.00 -0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 320.1463 323.5295 344.5326 Red. masses -- 6.8965 2.6970 2.2427 Frc consts -- 0.4165 0.1663 0.1568 IR Inten -- 10.9820 3.1373 2.5769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.01 -0.01 -0.02 0.00 0.00 -0.00 2 6 0.02 0.00 0.03 -0.14 -0.07 -0.05 -0.00 -0.01 -0.04 3 1 -0.05 -0.04 0.05 -0.06 -0.15 -0.09 0.01 -0.04 -0.05 4 1 0.08 0.08 0.07 -0.25 -0.23 -0.13 -0.02 0.01 -0.06 5 1 0.06 -0.02 -0.08 -0.30 0.08 0.02 -0.01 0.00 -0.06 6 6 -0.07 -0.03 0.08 0.17 -0.03 -0.10 -0.00 -0.04 -0.00 7 1 -0.14 -0.06 0.10 0.23 -0.04 -0.22 -0.03 -0.06 -0.04 8 1 -0.05 -0.07 0.17 0.19 -0.04 -0.23 0.02 -0.06 0.03 9 1 -0.13 -0.02 0.01 0.32 -0.07 0.07 -0.00 -0.05 0.00 10 6 0.00 -0.00 0.10 -0.11 0.11 -0.07 -0.01 0.01 0.03 11 1 0.02 0.01 0.11 -0.31 0.04 -0.03 -0.02 0.01 0.06 12 1 0.05 0.02 0.15 -0.13 0.27 -0.15 0.01 0.04 0.04 13 1 -0.06 -0.04 0.13 -0.03 0.18 -0.11 -0.03 -0.02 0.04 14 7 0.01 0.04 0.01 0.05 -0.01 0.06 0.01 0.03 -0.00 15 6 0.15 0.00 -0.02 0.08 -0.01 0.07 -0.00 0.03 -0.00 16 6 0.10 -0.02 0.09 0.03 -0.01 0.03 0.00 0.03 -0.00 17 6 -0.08 -0.01 0.06 -0.01 -0.00 0.01 -0.04 -0.01 0.02 18 6 -0.13 -0.02 -0.02 -0.02 -0.00 -0.00 -0.02 -0.06 0.00 19 6 -0.03 -0.01 -0.02 -0.01 0.00 -0.00 0.01 -0.06 -0.01 20 6 0.06 0.07 0.06 0.01 0.02 0.01 0.02 -0.05 -0.01 21 6 -0.03 0.11 -0.01 -0.01 0.02 -0.00 -0.01 -0.01 0.00 22 6 -0.12 0.08 -0.01 -0.02 0.02 -0.00 -0.04 -0.02 0.02 23 1 -0.21 0.14 -0.03 -0.04 0.03 -0.01 -0.05 -0.01 0.02 24 1 -0.03 0.15 -0.03 -0.00 0.03 -0.00 -0.00 0.02 -0.01 25 1 0.17 0.08 0.12 0.03 0.02 0.03 0.05 -0.04 -0.01 26 1 -0.00 -0.06 -0.06 -0.00 -0.01 -0.01 0.02 -0.07 -0.02 27 1 -0.17 -0.06 -0.06 -0.03 -0.01 -0.01 -0.04 -0.10 0.00 28 7 0.09 -0.08 0.04 0.04 -0.03 -0.01 0.01 0.05 0.02 29 6 -0.01 -0.04 -0.02 0.00 -0.01 -0.02 0.12 0.13 0.13 30 6 -0.01 0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.01 -0.10 31 6 -0.01 0.07 -0.04 -0.00 0.02 -0.00 -0.04 0.00 -0.08 32 6 -0.03 0.07 -0.01 -0.00 0.01 -0.00 -0.04 0.03 0.01 33 6 -0.08 0.02 0.01 -0.02 0.01 -0.00 0.03 0.02 0.04 34 6 -0.01 0.03 -0.02 -0.01 0.01 -0.01 0.04 -0.04 0.02 35 6 0.02 0.04 -0.06 0.00 0.02 -0.01 0.00 -0.06 -0.07 36 1 0.05 0.07 -0.06 0.01 0.03 -0.01 0.04 -0.12 -0.10 37 1 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.08 -0.07 0.05 38 1 -0.13 -0.02 0.05 -0.03 -0.00 0.00 0.08 0.06 0.07 39 1 -0.02 0.08 -0.01 0.00 0.01 -0.00 -0.07 0.08 0.04 40 1 -0.01 0.11 -0.07 -0.00 0.02 -0.00 -0.07 0.04 -0.11 41 1 0.01 -0.02 -0.10 0.01 -0.01 -0.05 -0.09 0.29 0.50 42 1 -0.08 -0.08 -0.01 -0.03 -0.01 -0.02 0.56 0.19 0.17 43 6 0.07 -0.05 0.05 0.02 -0.01 0.01 0.00 0.00 0.01 44 6 -0.01 -0.02 -0.03 -0.01 -0.00 0.00 0.01 -0.01 -0.02 45 6 -0.09 -0.00 -0.04 -0.02 -0.01 0.00 -0.02 0.01 -0.02 46 6 -0.11 -0.02 -0.01 -0.03 -0.01 -0.00 -0.02 0.01 -0.01 47 6 -0.11 -0.07 0.00 -0.03 -0.01 -0.01 -0.01 -0.02 0.01 48 6 -0.07 -0.02 -0.04 -0.02 -0.01 -0.01 -0.00 0.01 -0.01 49 6 -0.05 0.00 -0.07 -0.02 -0.01 -0.01 0.00 0.02 -0.03 50 1 -0.08 0.01 -0.07 -0.03 -0.01 -0.00 0.00 0.04 -0.04 51 1 -0.04 -0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.02 -0.00 52 1 -0.10 -0.12 0.04 -0.03 -0.01 -0.01 -0.01 -0.04 0.03 53 1 -0.10 -0.01 -0.02 -0.02 -0.00 -0.00 -0.03 0.01 -0.01 54 1 -0.13 -0.03 -0.08 -0.03 -0.02 -0.00 -0.03 0.01 -0.04 55 8 0.12 -0.01 0.13 0.03 0.01 0.03 0.01 0.01 0.01 56 1 0.11 -0.03 0.08 -0.01 0.01 0.04 0.03 0.01 -0.02 57 8 0.30 -0.11 -0.26 0.05 -0.01 0.12 -0.03 0.00 0.03 58 1 0.00 0.07 0.05 0.03 -0.00 0.10 0.01 0.04 -0.00 28 29 30 A A A Frequencies -- 354.6293 390.6740 394.9484 Red. masses -- 2.4673 5.3343 5.7293 Frc consts -- 0.1828 0.4797 0.5265 IR Inten -- 3.3288 14.7437 2.4583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.06 2 6 0.02 -0.00 0.16 0.01 0.01 0.03 -0.01 -0.02 -0.06 3 1 -0.03 0.18 0.19 -0.01 0.08 0.04 0.01 -0.17 -0.07 4 1 0.06 -0.10 0.24 0.02 -0.02 0.06 -0.04 0.03 -0.11 5 1 0.04 -0.04 0.26 0.02 -0.01 0.07 -0.04 0.02 -0.14 6 6 0.03 0.19 -0.01 -0.03 0.02 -0.02 0.06 -0.03 0.05 7 1 0.18 0.30 0.18 -0.03 0.03 0.03 0.05 -0.05 -0.01 8 1 -0.07 0.32 -0.21 -0.05 0.04 -0.01 0.08 -0.05 0.05 9 1 0.04 0.25 -0.01 -0.06 0.03 -0.05 0.09 -0.05 0.10 10 6 -0.01 -0.03 -0.15 -0.01 -0.01 0.02 0.03 0.03 -0.04 11 1 -0.03 -0.07 -0.29 -0.01 -0.01 0.04 0.01 0.01 -0.10 12 1 -0.08 -0.15 -0.19 0.01 0.02 0.03 -0.02 -0.02 -0.08 13 1 0.08 0.14 -0.19 -0.04 -0.04 0.03 0.09 0.12 -0.07 14 7 -0.04 -0.15 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.05 15 6 0.01 -0.05 0.01 -0.02 0.02 -0.04 0.03 -0.01 0.04 16 6 0.01 -0.00 0.01 -0.00 0.03 -0.04 0.01 0.04 0.13 17 6 -0.02 -0.00 0.02 -0.02 -0.00 0.01 0.04 0.00 0.09 18 6 -0.03 -0.01 0.01 -0.01 -0.03 0.00 -0.02 -0.05 -0.04 19 6 -0.01 -0.01 -0.00 0.01 -0.03 -0.01 -0.04 -0.05 -0.08 20 6 0.01 0.01 0.01 0.01 -0.03 -0.01 0.07 -0.07 0.08 21 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 22 6 -0.03 0.02 0.01 -0.02 -0.01 0.01 -0.08 -0.03 -0.07 23 1 -0.05 0.03 0.01 -0.02 -0.01 0.02 -0.16 -0.04 -0.20 24 1 -0.01 0.04 -0.01 0.00 0.01 -0.00 -0.05 -0.01 -0.06 25 1 0.03 0.02 0.01 0.02 -0.02 -0.02 0.15 -0.07 0.18 26 1 -0.00 -0.02 -0.01 0.01 -0.04 -0.01 -0.11 -0.04 -0.16 27 1 -0.04 -0.03 0.00 -0.02 -0.05 0.00 -0.07 -0.08 -0.09 28 7 0.01 0.01 -0.01 0.02 0.05 -0.05 -0.17 0.30 0.16 29 6 0.04 0.04 0.03 0.03 0.06 -0.05 -0.05 0.05 -0.02 30 6 0.00 0.00 -0.02 0.03 0.03 0.02 0.04 0.05 0.02 31 6 -0.01 -0.00 -0.02 0.00 -0.03 0.02 0.01 -0.07 0.03 32 6 -0.01 0.00 0.00 -0.00 -0.05 0.00 0.00 -0.10 0.00 33 6 0.01 0.01 0.01 0.05 0.00 -0.02 0.11 -0.02 -0.02 34 6 0.01 -0.01 0.00 -0.00 -0.01 0.01 0.01 -0.04 0.03 35 6 -0.00 -0.01 -0.01 -0.02 -0.02 0.04 -0.03 -0.05 0.07 36 1 0.01 -0.03 -0.02 -0.07 -0.05 0.05 -0.11 -0.14 0.09 37 1 0.02 -0.01 0.01 -0.03 -0.01 -0.00 -0.05 -0.03 0.01 38 1 0.02 0.02 0.01 0.10 0.03 -0.04 0.16 0.02 -0.05 39 1 -0.02 0.01 0.01 -0.03 -0.08 0.01 -0.06 -0.14 0.02 40 1 -0.01 0.01 -0.02 0.00 -0.06 0.04 0.01 -0.14 0.07 41 1 -0.02 0.08 0.13 0.05 0.03 -0.06 0.05 -0.04 -0.19 42 1 0.15 0.07 0.03 0.01 0.08 -0.06 -0.24 -0.11 0.01 43 6 0.00 0.01 -0.01 0.08 0.14 -0.06 -0.05 0.14 -0.02 44 6 0.00 -0.00 -0.00 -0.02 0.15 -0.02 0.01 0.01 -0.05 45 6 -0.00 0.00 -0.01 -0.03 -0.13 0.13 0.00 -0.04 -0.03 46 6 -0.00 0.00 -0.00 -0.05 -0.05 0.05 -0.02 -0.02 -0.00 47 6 -0.00 -0.01 0.00 -0.14 0.12 -0.11 -0.01 0.04 -0.01 48 6 0.00 0.00 -0.00 -0.07 -0.15 0.03 0.03 -0.01 0.01 49 6 0.00 0.00 -0.01 -0.07 -0.10 0.04 0.04 -0.03 -0.02 50 1 -0.00 0.01 -0.01 -0.14 -0.21 0.11 0.07 -0.04 -0.02 51 1 0.00 0.01 -0.00 -0.04 -0.29 0.11 0.05 -0.02 0.04 52 1 -0.00 -0.01 0.01 -0.18 0.32 -0.24 -0.02 0.09 -0.01 53 1 -0.01 0.00 -0.00 0.02 -0.11 0.06 -0.04 -0.04 0.01 54 1 -0.01 0.01 -0.01 -0.01 -0.35 0.20 -0.01 -0.07 -0.04 55 8 -0.02 0.01 -0.01 0.33 0.08 0.01 -0.09 0.02 -0.15 56 1 -0.00 -0.01 0.01 0.01 -0.00 -0.05 0.00 -0.01 0.12 57 8 0.03 -0.03 -0.03 -0.07 0.01 0.02 0.12 -0.02 -0.10 58 1 -0.03 -0.12 0.01 0.02 0.05 -0.03 -0.01 0.01 0.03 31 32 33 A A A Frequencies -- 412.5775 413.0588 413.4986 Red. masses -- 2.8758 2.8440 2.6426 Frc consts -- 0.2884 0.2859 0.2662 IR Inten -- 2.1777 0.3057 1.4489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.02 0.00 -0.02 0.14 -0.02 0.08 2 6 0.00 0.01 -0.00 0.01 0.02 0.01 -0.05 -0.14 -0.01 3 1 0.01 0.02 -0.00 0.01 0.07 0.01 -0.07 -0.35 -0.01 4 1 0.01 0.02 -0.00 0.02 0.03 0.02 -0.10 -0.25 -0.04 5 1 0.01 -0.00 0.00 0.03 -0.01 0.03 -0.22 0.04 -0.10 6 6 0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.02 0.02 0.17 7 1 0.01 -0.00 -0.02 0.00 0.00 -0.04 -0.06 0.03 0.31 8 1 0.01 -0.00 -0.02 -0.00 0.00 -0.05 -0.05 0.04 0.30 9 1 0.01 -0.00 0.00 0.01 -0.00 -0.02 -0.16 0.04 0.01 10 6 0.00 -0.01 0.00 -0.00 -0.02 0.01 0.01 0.15 -0.03 11 1 0.02 -0.00 0.00 0.03 -0.01 0.02 -0.22 0.03 -0.11 12 1 -0.00 -0.02 0.00 0.01 -0.03 0.02 0.01 0.26 -0.07 13 1 -0.00 -0.02 0.00 -0.03 -0.06 0.02 0.07 0.35 -0.06 14 7 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.06 -0.02 -0.04 15 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.03 -0.00 -0.07 16 6 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.04 -0.01 -0.07 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.04 18 6 0.03 0.00 0.04 0.11 -0.00 0.16 0.02 0.00 0.05 19 6 -0.03 0.01 -0.04 -0.11 0.01 -0.16 -0.01 0.01 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.03 21 6 0.03 0.00 0.04 0.12 -0.00 0.16 0.03 0.01 0.04 22 6 -0.03 0.00 -0.04 -0.11 0.00 -0.16 -0.00 0.01 -0.00 23 1 -0.06 0.00 -0.09 -0.25 0.01 -0.35 -0.01 0.01 0.00 24 1 0.06 -0.00 0.09 0.25 -0.01 0.35 0.07 0.01 0.10 25 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.05 0.02 -0.08 26 1 -0.07 0.01 -0.09 -0.24 0.01 -0.35 -0.00 0.00 -0.01 27 1 0.07 0.01 0.10 0.26 -0.00 0.37 0.07 0.01 0.10 28 7 0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.04 -0.02 -0.01 29 6 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.02 30 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 31 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 32 6 0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 -0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.01 34 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 35 6 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 0.04 0.03 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.01 37 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.04 0.02 -0.00 38 1 -0.02 -0.02 0.00 -0.00 0.01 -0.00 -0.02 -0.02 0.01 39 1 0.04 0.03 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 40 1 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.03 0.02 -0.02 41 1 -0.02 0.01 0.00 0.01 0.00 -0.00 -0.05 0.00 0.08 42 1 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.04 0.02 0.03 43 6 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.01 44 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.02 -0.00 45 6 0.04 -0.16 0.08 -0.01 0.05 -0.02 0.02 -0.01 0.01 46 6 -0.03 0.18 -0.09 0.00 -0.04 0.02 0.02 -0.00 0.00 47 6 0.01 -0.02 0.01 -0.01 -0.00 -0.00 0.02 0.02 -0.00 48 6 0.04 -0.16 0.08 -0.01 0.04 -0.02 0.01 -0.01 0.02 49 6 -0.03 0.19 -0.09 0.00 -0.05 0.02 0.00 0.00 0.01 50 1 -0.07 0.42 -0.21 0.01 -0.10 0.05 0.01 -0.00 0.02 51 1 0.07 -0.36 0.18 -0.02 0.10 -0.05 0.01 -0.03 0.02 52 1 0.02 -0.04 0.02 -0.01 -0.00 -0.00 0.02 0.04 -0.02 53 1 -0.08 0.40 -0.20 0.02 -0.10 0.05 0.02 -0.01 0.01 54 1 0.09 -0.36 0.18 -0.03 0.10 -0.05 0.03 -0.02 0.03 55 8 -0.03 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 56 1 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.08 57 8 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.08 58 1 -0.01 0.01 0.01 -0.01 0.02 0.01 0.09 -0.07 -0.13 34 35 36 A A A Frequencies -- 416.4544 454.5340 455.5899 Red. masses -- 2.8625 3.4494 2.6907 Frc consts -- 0.2925 0.4199 0.3291 IR Inten -- 0.1811 0.5111 23.7103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.07 0.04 0.08 -0.05 -0.15 2 6 0.00 0.01 0.00 0.06 -0.09 -0.01 -0.01 -0.04 0.09 3 1 -0.00 0.02 0.00 0.10 -0.12 -0.02 -0.13 0.19 0.15 4 1 0.01 0.01 0.01 0.05 0.01 -0.05 0.06 -0.28 0.24 5 1 0.01 0.00 0.01 0.11 -0.13 -0.03 -0.06 0.00 0.22 6 6 -0.00 -0.00 -0.01 0.02 0.04 0.05 -0.11 0.03 -0.12 7 1 -0.00 -0.00 -0.02 0.07 0.09 0.16 -0.13 0.06 0.04 8 1 0.00 -0.00 -0.01 -0.02 0.09 -0.04 -0.16 0.06 -0.03 9 1 0.01 -0.00 -0.00 0.01 0.10 0.03 -0.25 0.06 -0.28 10 6 -0.00 -0.01 0.00 -0.07 -0.02 -0.02 -0.03 0.03 0.08 11 1 0.01 -0.00 0.01 -0.18 -0.07 -0.06 -0.15 0.02 0.22 12 1 0.00 -0.01 0.01 -0.07 0.04 -0.05 0.13 0.30 0.19 13 1 -0.01 -0.02 0.01 -0.03 0.08 -0.04 -0.24 -0.10 0.17 14 7 -0.00 0.00 0.00 -0.01 0.08 -0.02 0.15 -0.00 -0.06 15 6 0.00 -0.00 0.00 -0.05 0.10 -0.03 0.09 -0.01 -0.05 16 6 0.00 -0.00 -0.00 0.03 0.09 0.01 0.02 0.00 -0.05 17 6 -0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.01 -0.01 0.03 18 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.03 -0.02 0.01 19 6 0.00 0.00 0.00 0.03 -0.04 -0.01 -0.00 -0.01 -0.00 20 6 -0.00 0.00 -0.00 0.01 -0.07 -0.02 0.01 0.01 0.00 21 6 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.01 0.02 -0.01 22 6 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.02 0.01 0.02 23 1 0.00 0.00 0.01 0.01 -0.06 0.01 -0.05 0.02 0.00 24 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.03 -0.03 25 1 -0.00 0.00 -0.00 0.01 -0.07 -0.02 0.03 0.01 -0.00 26 1 0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.03 -0.02 27 1 0.00 0.00 0.00 0.01 -0.06 0.00 -0.05 -0.03 -0.01 28 7 0.01 -0.01 -0.00 0.09 0.03 0.03 -0.05 0.07 0.05 29 6 0.00 -0.01 -0.00 0.11 -0.02 -0.10 -0.02 -0.01 -0.01 30 6 0.00 -0.00 0.00 0.15 0.08 -0.02 0.02 0.02 -0.00 31 6 0.16 0.13 -0.04 -0.04 0.00 0.04 -0.00 -0.01 0.00 32 6 -0.15 -0.11 0.04 -0.07 -0.02 0.02 -0.00 -0.01 -0.00 33 6 -0.01 0.00 -0.00 0.05 0.12 -0.04 0.02 0.00 -0.01 34 6 0.15 0.13 -0.05 -0.09 -0.02 -0.01 -0.01 -0.01 0.01 35 6 -0.16 -0.12 0.04 -0.04 -0.00 0.00 -0.00 -0.00 0.01 36 1 -0.35 -0.27 0.10 -0.19 -0.06 0.06 -0.02 -0.02 0.01 37 1 0.34 0.27 -0.10 -0.19 -0.12 0.03 -0.03 -0.02 0.01 38 1 -0.04 -0.01 0.01 0.13 0.19 -0.06 0.03 0.01 -0.01 39 1 -0.35 -0.27 0.09 -0.16 -0.13 0.04 -0.02 -0.03 0.01 40 1 0.35 0.28 -0.09 -0.17 -0.07 0.06 -0.02 -0.03 0.01 41 1 0.01 -0.02 -0.02 0.24 -0.13 -0.33 0.02 -0.04 -0.08 42 1 -0.02 -0.01 -0.01 -0.16 -0.12 -0.10 -0.11 -0.07 0.01 43 6 0.00 -0.01 0.00 0.06 -0.05 0.05 -0.03 0.01 0.02 44 6 0.00 -0.01 0.00 0.03 -0.09 0.05 0.00 -0.02 -0.00 45 6 0.00 -0.01 0.00 -0.02 0.02 0.00 0.01 -0.00 -0.02 46 6 -0.00 0.01 -0.01 -0.03 0.05 -0.02 0.00 0.01 -0.01 47 6 0.00 -0.01 0.00 -0.02 -0.09 0.03 0.02 -0.01 0.01 48 6 0.00 -0.01 0.00 -0.03 0.03 -0.04 0.01 0.01 0.00 49 6 -0.00 0.02 -0.01 -0.02 0.02 -0.03 0.01 0.01 -0.01 50 1 -0.01 0.04 -0.02 -0.05 0.09 -0.05 0.03 0.02 -0.02 51 1 0.00 -0.01 0.01 -0.03 0.10 -0.06 0.01 0.03 -0.00 52 1 0.01 -0.02 0.01 -0.00 -0.17 0.07 0.02 -0.02 0.02 53 1 -0.01 0.03 -0.02 -0.03 0.13 -0.07 -0.02 0.02 -0.01 54 1 0.00 -0.01 0.01 -0.05 0.08 -0.04 0.00 0.01 -0.02 55 8 -0.00 -0.00 0.01 0.01 -0.03 0.06 -0.04 -0.01 0.00 56 1 0.00 0.00 0.00 0.08 0.09 -0.00 0.08 -0.03 -0.07 57 8 0.00 0.00 0.01 -0.09 -0.00 -0.00 0.01 -0.00 0.08 58 1 -0.00 -0.00 0.01 0.02 0.09 -0.07 0.12 -0.05 -0.04 37 38 39 A A A Frequencies -- 472.0389 488.8801 513.0124 Red. masses -- 3.3095 3.6658 3.9730 Frc consts -- 0.4345 0.5162 0.6161 IR Inten -- 0.1331 10.2219 48.9837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 0.03 0.04 -0.00 -0.00 -0.03 -0.04 0.02 2 6 0.12 -0.12 0.01 -0.00 -0.03 -0.00 0.03 -0.03 -0.00 3 1 0.19 -0.07 -0.02 -0.01 -0.06 0.00 0.07 -0.03 -0.02 4 1 0.13 0.08 -0.04 -0.01 -0.08 0.00 0.04 0.06 -0.03 5 1 0.28 -0.28 0.00 -0.05 0.02 -0.00 0.10 -0.10 -0.01 6 6 0.03 0.06 -0.00 -0.02 0.00 0.03 0.01 0.01 0.00 7 1 0.14 0.15 0.16 -0.04 0.01 0.08 0.05 0.03 0.04 8 1 -0.03 0.15 -0.24 -0.03 0.01 0.09 0.00 0.03 -0.08 9 1 0.08 0.17 0.03 -0.08 0.01 -0.04 0.05 0.04 0.03 10 6 -0.16 -0.09 -0.01 0.02 0.03 -0.00 -0.06 -0.04 0.00 11 1 -0.33 -0.16 -0.00 -0.02 0.02 -0.01 -0.11 -0.06 0.01 12 1 -0.13 0.05 -0.01 0.03 0.06 -0.01 -0.05 0.01 0.00 13 1 -0.18 -0.01 -0.00 0.03 0.06 -0.01 -0.07 -0.02 0.00 14 7 0.04 0.21 0.01 -0.02 -0.02 -0.06 0.03 0.12 0.01 15 6 0.02 0.10 0.01 -0.08 0.01 -0.05 0.00 -0.06 0.01 16 6 0.00 0.03 0.01 0.06 -0.04 0.05 -0.04 -0.14 -0.01 17 6 0.00 0.01 -0.01 0.18 -0.02 0.23 0.09 -0.06 0.07 18 6 0.02 -0.00 -0.01 -0.01 0.02 -0.02 -0.01 0.03 0.01 19 6 0.01 -0.01 -0.01 -0.08 0.03 -0.10 -0.06 0.05 -0.02 20 6 0.00 -0.03 -0.01 0.10 0.03 0.15 0.02 0.09 0.07 21 6 0.00 -0.02 0.00 -0.05 0.01 -0.11 0.00 0.03 -0.06 22 6 0.00 -0.02 -0.00 0.01 0.00 -0.03 0.05 0.02 -0.04 23 1 0.02 -0.03 -0.01 -0.16 0.02 -0.25 -0.04 0.06 -0.11 24 1 0.01 -0.02 0.01 -0.22 -0.01 -0.33 -0.08 -0.03 -0.14 25 1 -0.00 -0.03 -0.00 0.16 0.02 0.27 0.02 0.09 0.11 26 1 0.01 0.01 0.00 -0.23 0.03 -0.32 -0.11 0.03 -0.12 27 1 0.02 -0.00 -0.01 -0.14 0.05 -0.22 -0.05 0.11 -0.08 28 7 -0.01 0.00 0.00 0.08 -0.03 -0.03 -0.09 -0.11 -0.04 29 6 -0.08 0.00 0.03 0.00 0.01 -0.01 0.05 -0.06 0.06 30 6 -0.12 -0.07 0.03 -0.07 -0.05 0.02 0.16 0.07 -0.05 31 6 0.03 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.02 0.01 32 6 0.06 0.02 -0.02 0.03 0.02 -0.01 -0.08 -0.02 0.04 33 6 -0.05 -0.09 0.03 -0.04 -0.04 0.01 0.05 0.12 -0.02 34 6 0.06 0.03 0.00 0.03 0.02 -0.01 -0.08 -0.03 -0.01 35 6 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.04 36 1 0.13 0.06 -0.03 0.07 0.05 -0.02 -0.16 -0.07 0.01 37 1 0.16 0.12 -0.03 0.09 0.08 -0.03 -0.20 -0.18 0.06 38 1 -0.11 -0.14 0.04 -0.07 -0.06 0.02 0.10 0.16 -0.03 39 1 0.14 0.11 -0.04 0.09 0.07 -0.03 -0.21 -0.15 0.07 40 1 0.13 0.06 -0.03 0.07 0.05 -0.01 -0.16 -0.05 0.01 41 1 -0.12 0.08 0.06 -0.02 0.07 -0.02 0.01 -0.16 0.25 42 1 -0.02 0.02 0.03 0.01 0.05 -0.03 0.20 -0.01 0.06 43 6 -0.01 0.02 -0.01 0.05 -0.01 -0.01 -0.10 -0.03 -0.01 44 6 -0.01 0.03 -0.02 0.03 -0.03 0.03 -0.07 0.10 -0.08 45 6 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.02 -0.01 -0.04 46 6 0.00 -0.02 0.01 -0.02 0.02 0.00 0.04 -0.05 -0.00 47 6 -0.00 0.02 -0.01 -0.02 -0.04 0.00 0.05 0.09 -0.02 48 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.03 -0.03 0.06 49 6 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.03 0.02 50 1 0.01 -0.04 0.02 -0.05 0.02 -0.01 0.08 -0.04 0.04 51 1 0.01 -0.03 0.02 -0.02 0.05 -0.04 0.03 -0.17 0.09 52 1 -0.01 0.05 -0.02 -0.02 -0.06 0.01 0.04 0.14 -0.04 53 1 0.01 -0.05 0.02 0.00 0.06 -0.02 0.02 -0.17 0.07 54 1 0.01 -0.02 0.00 -0.03 0.04 -0.01 0.07 -0.10 0.04 55 8 -0.01 0.01 -0.03 0.00 0.01 -0.02 -0.02 -0.03 0.03 56 1 0.01 0.02 0.00 0.11 -0.21 -0.03 -0.08 -0.21 -0.03 57 8 0.01 -0.01 -0.01 -0.14 0.03 0.03 0.04 0.02 -0.01 58 1 0.02 0.14 -0.00 0.01 -0.01 -0.11 -0.04 -0.05 0.03 40 41 42 A A A Frequencies -- 570.6153 607.7167 630.2574 Red. masses -- 4.5339 5.8633 5.2593 Frc consts -- 0.8698 1.2758 1.2309 IR Inten -- 24.7108 31.9330 34.8173 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.02 0.01 0.02 -0.02 0.01 0.01 2 6 -0.01 -0.00 0.00 -0.02 0.03 -0.00 -0.01 0.03 -0.00 3 1 -0.03 0.01 0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.00 4 1 -0.01 -0.06 0.02 -0.02 0.04 -0.01 -0.01 0.03 0.00 5 1 -0.05 0.04 0.02 -0.02 0.04 -0.01 -0.01 0.03 0.00 6 6 -0.01 -0.00 -0.01 0.01 -0.00 0.02 0.00 -0.00 -0.00 7 1 -0.03 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.04 8 1 -0.01 -0.01 0.04 0.02 -0.01 0.02 0.02 -0.01 -0.02 9 1 -0.04 -0.01 -0.04 0.03 -0.01 0.05 0.04 -0.01 0.04 10 6 0.03 0.03 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 11 1 0.04 0.03 -0.00 0.04 0.01 -0.02 0.01 -0.00 -0.00 12 1 0.04 0.02 0.00 -0.03 -0.07 -0.02 -0.02 -0.04 0.00 13 1 0.03 0.02 0.00 0.04 -0.00 -0.02 -0.01 -0.02 -0.00 14 7 -0.02 -0.07 -0.01 -0.01 -0.07 0.01 0.03 -0.04 0.04 15 6 0.00 0.10 -0.01 0.05 0.11 -0.02 0.05 0.06 0.02 16 6 0.06 0.13 0.04 0.02 0.12 -0.09 -0.10 0.10 -0.11 17 6 -0.01 0.08 0.03 0.00 0.07 0.07 0.01 0.10 0.06 18 6 0.03 0.01 -0.02 0.03 0.03 0.02 0.07 0.04 0.02 19 6 0.04 -0.01 -0.04 0.04 0.03 -0.07 0.04 0.03 -0.08 20 6 0.03 -0.09 -0.01 0.06 -0.08 0.02 0.06 -0.10 0.03 21 6 -0.03 -0.03 0.01 -0.03 -0.04 -0.02 -0.05 -0.04 -0.01 22 6 -0.04 -0.02 0.03 -0.05 -0.04 0.06 -0.04 -0.03 0.08 23 1 -0.01 -0.07 0.00 -0.08 -0.07 -0.02 -0.08 -0.09 -0.07 24 1 -0.02 0.04 -0.01 -0.07 0.05 -0.14 -0.13 0.07 -0.18 25 1 0.02 -0.09 -0.00 0.01 -0.09 0.02 -0.00 -0.11 0.00 26 1 0.00 0.03 -0.03 -0.06 0.06 -0.16 -0.11 0.10 -0.21 27 1 0.01 -0.07 -0.00 -0.04 -0.05 -0.03 -0.04 -0.05 -0.08 28 7 0.09 -0.01 0.07 0.05 -0.06 -0.08 -0.14 0.03 -0.07 29 6 0.13 -0.12 0.01 -0.12 0.18 -0.06 0.06 -0.06 -0.03 30 6 0.02 -0.14 0.03 -0.07 0.17 -0.01 0.03 -0.09 0.01 31 6 -0.01 0.00 0.07 -0.02 0.03 -0.10 0.00 -0.03 0.07 32 6 0.02 0.06 0.06 -0.05 -0.04 -0.14 0.05 0.02 0.07 33 6 -0.13 0.07 0.00 0.15 -0.12 -0.02 -0.09 0.04 0.01 34 6 -0.01 0.04 -0.07 0.03 -0.06 0.08 -0.00 0.04 -0.04 35 6 -0.03 -0.01 -0.06 0.05 0.01 0.12 -0.04 -0.02 -0.04 36 1 -0.02 0.12 -0.03 0.08 -0.13 0.07 -0.02 0.08 -0.02 37 1 0.14 0.05 -0.04 -0.15 -0.02 0.01 0.13 0.06 -0.02 38 1 -0.14 0.07 -0.00 0.16 -0.11 0.05 -0.08 0.05 -0.03 39 1 0.16 0.05 -0.01 -0.20 0.01 -0.05 0.17 0.02 0.01 40 1 -0.02 0.11 -0.00 0.05 -0.09 -0.00 0.00 0.05 0.01 41 1 0.14 -0.07 -0.09 -0.05 0.14 -0.20 0.02 -0.10 0.12 42 1 0.06 -0.20 0.03 -0.27 0.18 -0.09 0.17 -0.02 -0.03 43 6 -0.02 -0.01 0.08 -0.10 -0.12 0.07 -0.09 -0.02 -0.11 44 6 -0.04 0.18 -0.12 -0.11 0.02 -0.07 -0.11 -0.05 0.08 45 6 -0.01 0.02 -0.08 0.03 -0.00 -0.10 -0.11 -0.06 0.06 46 6 0.00 -0.10 0.02 0.04 -0.05 -0.03 -0.04 -0.04 -0.18 47 6 -0.02 0.13 -0.05 0.09 0.09 0.01 0.13 -0.06 -0.01 48 6 0.05 -0.09 0.05 -0.01 -0.00 0.09 0.09 0.06 -0.03 49 6 0.02 0.05 -0.06 -0.03 0.04 0.02 0.02 0.05 0.21 50 1 0.10 -0.13 0.02 0.10 -0.05 0.04 -0.00 0.15 0.16 51 1 0.11 -0.34 0.20 -0.03 -0.17 0.11 -0.07 0.14 -0.24 52 1 -0.03 0.16 -0.03 0.10 0.06 0.01 0.07 0.03 0.11 53 1 0.02 -0.37 0.17 -0.05 -0.19 0.07 -0.07 0.13 -0.27 54 1 0.02 -0.19 0.01 0.10 -0.07 -0.01 -0.01 0.13 0.12 55 8 -0.12 -0.07 -0.01 -0.01 -0.11 0.18 0.11 0.04 0.05 56 1 0.12 0.15 0.04 0.01 0.05 -0.11 -0.18 0.06 -0.11 57 8 -0.04 -0.03 0.01 0.01 -0.04 0.02 0.07 -0.04 -0.02 58 1 0.02 0.04 -0.03 0.00 0.03 0.04 0.04 0.04 0.06 43 44 45 A A A Frequencies -- 632.5587 633.6554 635.9200 Red. masses -- 5.9725 6.0871 6.2164 Frc consts -- 1.4080 1.4400 1.4811 IR Inten -- 6.5757 3.9244 1.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.01 2 6 0.01 -0.03 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 3 1 0.00 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 4 1 0.02 -0.06 0.02 -0.01 0.04 -0.02 0.01 -0.03 0.01 5 1 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 6 6 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 -0.00 -0.01 7 1 -0.02 0.00 0.01 0.01 0.00 0.02 -0.01 -0.00 -0.01 8 1 -0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.00 -0.00 9 1 -0.04 0.01 -0.06 0.02 0.00 0.04 -0.02 -0.00 -0.03 10 6 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 11 1 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 12 1 0.04 0.06 0.01 -0.03 -0.04 -0.01 0.02 0.02 0.01 13 1 -0.00 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 14 7 -0.02 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.01 15 6 -0.04 -0.02 0.01 0.01 0.00 -0.03 -0.00 0.03 0.01 16 6 0.03 -0.02 0.09 0.07 -0.05 -0.00 -0.01 0.04 0.01 17 6 0.03 -0.01 -0.05 -0.10 -0.07 0.04 0.03 0.04 -0.01 18 6 0.06 -0.07 -0.07 -0.22 0.14 0.12 0.08 -0.04 -0.05 19 6 -0.06 -0.11 0.05 0.11 0.24 -0.04 -0.02 -0.07 0.00 20 6 -0.06 0.01 0.02 0.07 0.08 -0.09 -0.02 -0.05 0.03 21 6 -0.07 0.07 0.06 0.23 -0.15 -0.14 -0.08 0.04 0.05 22 6 0.05 0.10 -0.06 -0.10 -0.22 0.04 0.02 0.07 -0.00 23 1 0.12 0.06 -0.02 -0.18 -0.08 0.15 0.06 0.01 -0.04 24 1 -0.04 -0.01 0.14 0.30 -0.07 -0.09 -0.10 0.03 0.03 25 1 0.08 0.04 -0.04 -0.20 0.01 0.12 0.07 -0.03 -0.03 26 1 -0.04 -0.07 0.14 0.26 0.09 -0.05 -0.09 -0.00 0.01 27 1 0.12 0.01 -0.02 -0.22 0.05 0.18 0.08 -0.02 -0.06 28 7 0.07 -0.03 0.03 0.02 0.01 0.05 0.02 -0.04 -0.03 29 6 -0.06 0.05 0.02 -0.04 -0.00 0.03 -0.06 -0.01 -0.01 30 6 -0.02 0.07 -0.01 -0.01 0.02 -0.05 -0.03 0.02 -0.13 31 6 -0.00 0.03 -0.05 0.04 -0.05 -0.08 0.13 -0.19 -0.20 32 6 -0.04 -0.01 -0.06 0.04 -0.05 0.05 0.16 -0.16 0.21 33 6 0.07 -0.04 -0.01 0.04 -0.00 0.04 0.06 0.01 0.13 34 6 0.00 -0.03 0.03 -0.04 0.06 0.08 -0.13 0.21 0.23 35 6 0.03 0.01 0.04 -0.04 0.05 -0.05 -0.15 0.15 -0.19 36 1 0.02 -0.07 0.02 -0.03 -0.03 -0.08 -0.09 -0.03 -0.25 37 1 -0.10 -0.04 0.02 -0.07 0.00 0.10 -0.12 0.09 0.31 38 1 0.06 -0.04 0.03 0.01 -0.03 -0.07 -0.00 -0.08 -0.25 39 1 -0.14 -0.01 -0.01 -0.05 -0.03 0.10 -0.00 -0.06 0.31 40 1 -0.00 -0.04 -0.01 -0.01 -0.06 -0.08 0.02 -0.15 -0.26 41 1 -0.03 0.05 -0.05 -0.02 -0.00 -0.05 -0.03 -0.02 -0.08 42 1 -0.12 0.03 0.02 -0.10 -0.05 0.03 -0.11 -0.03 -0.01 43 6 0.06 -0.05 0.03 0.04 0.01 0.02 0.01 -0.02 -0.01 44 6 0.00 0.10 0.08 0.03 0.04 0.04 -0.00 -0.00 -0.01 45 6 -0.23 0.05 0.11 -0.09 0.02 0.05 0.03 0.00 -0.01 46 6 -0.13 -0.15 -0.16 -0.06 -0.05 -0.05 0.02 0.01 0.02 47 6 -0.02 -0.01 -0.13 -0.03 -0.01 -0.05 0.00 0.01 0.01 48 6 0.26 -0.06 -0.13 0.11 -0.03 -0.07 -0.03 0.00 0.02 49 6 0.13 0.13 0.14 0.06 0.04 0.04 -0.02 -0.01 -0.02 50 1 -0.02 0.05 0.22 -0.02 0.01 0.07 0.00 -0.02 -0.02 51 1 0.23 -0.20 -0.13 0.11 -0.06 -0.05 -0.02 -0.01 0.03 52 1 -0.12 0.10 0.16 -0.07 0.03 0.06 0.02 -0.01 -0.02 53 1 0.06 -0.25 -0.15 0.03 -0.08 -0.05 0.00 0.00 0.04 54 1 -0.17 0.02 0.20 -0.08 0.01 0.07 0.02 -0.01 -0.02 55 8 -0.06 -0.00 0.00 -0.04 0.01 -0.03 -0.00 -0.00 0.01 56 1 0.05 0.02 0.10 0.13 -0.06 -0.02 -0.03 0.04 0.02 57 8 -0.03 0.01 -0.01 -0.03 0.01 0.03 0.00 -0.01 -0.01 58 1 -0.01 -0.00 -0.04 0.02 0.09 -0.01 0.02 0.04 -0.00 46 47 48 A A A Frequencies -- 658.1778 681.6178 700.9738 Red. masses -- 4.5963 2.6785 1.8041 Frc consts -- 1.1731 0.7332 0.5223 IR Inten -- 30.0624 11.5901 75.8714 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.06 -0.03 0.01 0.03 0.02 -0.01 -0.01 2 6 0.04 -0.08 0.02 -0.03 0.06 -0.01 0.03 -0.06 0.01 3 1 -0.02 -0.02 0.04 -0.00 0.03 -0.02 0.02 -0.06 0.01 4 1 0.06 -0.20 0.08 -0.04 0.12 -0.04 0.03 -0.07 0.02 5 1 -0.01 -0.04 0.06 -0.01 0.05 -0.03 0.02 -0.06 0.01 6 6 -0.04 -0.00 -0.12 0.03 0.00 0.08 -0.02 -0.00 -0.05 7 1 -0.06 0.00 -0.07 0.04 0.00 0.06 -0.02 0.01 -0.02 8 1 -0.05 0.01 -0.07 0.03 0.00 0.06 -0.03 0.01 -0.03 9 1 -0.10 0.01 -0.18 0.06 0.01 0.11 -0.05 0.02 -0.09 10 6 0.07 0.06 0.00 -0.05 -0.04 -0.00 0.04 0.04 0.00 11 1 0.02 0.05 0.05 -0.01 -0.04 -0.03 0.03 0.04 0.01 12 1 0.14 0.17 0.05 -0.08 -0.11 -0.03 0.06 0.07 0.01 13 1 -0.01 0.04 0.04 -0.00 -0.03 -0.02 0.03 0.04 0.01 14 7 -0.02 -0.00 0.06 0.00 -0.10 -0.04 -0.07 -0.05 0.01 15 6 -0.07 0.03 0.10 0.11 0.12 -0.07 -0.01 0.07 0.03 16 6 -0.11 0.06 0.17 0.03 0.02 -0.13 0.00 -0.01 0.08 17 6 -0.02 0.12 0.02 0.01 -0.01 -0.00 0.01 -0.05 -0.01 18 6 0.08 0.08 -0.03 0.02 -0.02 0.01 -0.04 -0.02 -0.00 19 6 0.09 0.09 -0.09 -0.02 -0.04 0.00 -0.04 -0.01 0.01 20 6 0.04 -0.13 -0.00 0.01 0.00 0.03 -0.02 0.05 -0.01 21 6 -0.04 -0.06 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.04 22 6 -0.06 -0.04 0.05 0.03 0.02 0.01 0.04 -0.01 -0.04 23 1 0.02 -0.12 0.04 -0.02 0.02 -0.06 0.10 0.02 0.08 24 1 -0.01 0.06 -0.02 -0.09 0.01 -0.08 0.11 -0.08 0.11 25 1 -0.01 -0.15 0.08 0.01 0.01 -0.06 0.07 0.04 0.14 26 1 0.01 0.19 -0.04 -0.08 -0.04 -0.08 0.09 -0.06 0.14 27 1 0.07 -0.02 0.01 -0.00 0.01 -0.04 0.07 0.04 0.12 28 7 -0.02 -0.14 -0.04 -0.05 -0.02 0.03 -0.00 0.01 0.00 29 6 -0.12 -0.08 0.12 -0.09 -0.09 0.10 0.02 0.02 -0.02 30 6 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 31 6 0.03 0.06 -0.02 0.03 0.04 -0.00 -0.00 -0.00 0.00 32 6 -0.07 -0.01 -0.03 -0.03 -0.01 -0.00 0.00 0.00 0.00 33 6 0.07 0.03 -0.02 0.03 0.04 -0.01 -0.01 -0.00 0.00 34 6 -0.02 -0.06 -0.00 -0.01 -0.04 -0.01 0.00 0.00 -0.00 35 6 0.07 0.02 0.00 0.04 0.01 -0.02 -0.01 -0.01 0.00 36 1 -0.02 -0.05 0.03 -0.02 -0.03 0.00 0.01 0.02 -0.00 37 1 -0.19 -0.17 0.03 -0.12 -0.13 0.02 0.03 0.03 -0.01 38 1 0.03 0.01 0.05 -0.01 0.00 0.03 0.01 0.01 -0.01 39 1 -0.24 -0.13 0.02 -0.14 -0.10 0.03 0.03 0.02 -0.01 40 1 -0.05 -0.02 0.02 -0.04 -0.01 0.01 0.01 0.01 0.00 41 1 -0.18 -0.08 0.28 -0.10 -0.08 0.12 0.02 0.01 -0.01 42 1 0.06 0.02 0.10 -0.05 -0.08 0.10 0.02 0.01 -0.01 43 6 0.07 -0.03 -0.08 0.04 -0.01 -0.02 -0.00 -0.02 -0.03 44 6 0.06 0.01 0.01 0.05 0.02 0.01 -0.06 -0.01 -0.02 45 6 0.02 0.03 0.05 0.00 0.02 0.05 0.00 -0.03 -0.04 46 6 0.02 0.04 0.07 0.00 0.02 0.05 0.00 -0.01 -0.06 47 6 -0.05 -0.02 -0.01 -0.05 -0.02 -0.01 0.07 0.01 0.02 48 6 -0.03 -0.01 -0.02 0.01 -0.02 -0.03 -0.04 0.03 0.04 49 6 -0.00 -0.02 -0.03 0.02 -0.01 -0.03 -0.04 0.00 0.05 50 1 -0.06 -0.01 -0.03 -0.03 0.00 -0.03 0.02 -0.03 0.06 51 1 0.01 0.03 0.00 0.05 0.03 -0.00 -0.09 -0.02 -0.00 52 1 -0.04 -0.03 -0.06 -0.05 -0.01 -0.03 0.08 -0.04 0.03 53 1 0.08 0.06 0.04 0.06 0.04 0.02 -0.07 -0.03 -0.03 54 1 -0.01 0.02 0.02 -0.03 0.02 0.01 0.05 -0.04 0.01 55 8 -0.01 0.06 -0.07 -0.02 0.03 -0.04 0.02 0.00 0.00 56 1 -0.20 0.12 0.21 0.14 -0.02 -0.17 -0.02 -0.03 0.08 57 8 0.03 -0.01 -0.07 0.00 -0.02 0.05 -0.00 0.01 -0.01 58 1 0.04 0.09 0.00 0.24 0.71 0.00 0.20 0.82 0.02 49 50 51 A A A Frequencies -- 709.0077 711.7857 714.1837 Red. masses -- 1.8906 1.7685 1.6886 Frc consts -- 0.5600 0.5279 0.5075 IR Inten -- 44.9369 77.6492 85.6392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 3 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 4 1 -0.00 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 5 1 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 1 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 8 1 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 9 1 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 11 1 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 12 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 13 1 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 14 7 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 15 6 0.00 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 16 6 -0.01 0.00 -0.03 -0.02 -0.00 0.00 0.01 0.00 0.00 17 6 -0.06 -0.00 -0.08 0.01 -0.00 0.01 -0.00 -0.00 -0.00 18 6 0.04 -0.00 0.07 -0.01 0.00 -0.01 -0.00 -0.00 0.00 19 6 -0.09 -0.00 -0.12 0.01 0.00 0.02 -0.01 -0.00 -0.00 20 6 0.05 0.00 0.07 -0.01 0.00 -0.01 -0.00 0.00 -0.00 21 6 -0.08 0.00 -0.12 0.01 -0.00 0.01 -0.00 0.00 -0.01 22 6 0.04 -0.00 0.07 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 23 1 0.29 -0.00 0.42 -0.04 -0.00 -0.06 0.02 0.00 0.03 24 1 0.08 -0.00 0.10 -0.02 -0.01 -0.03 0.02 -0.00 0.03 25 1 0.34 -0.00 0.48 -0.05 0.00 -0.07 0.03 0.00 0.04 26 1 0.07 -0.02 0.10 -0.02 -0.00 -0.02 0.02 -0.01 0.03 27 1 0.28 -0.01 0.42 -0.04 0.01 -0.06 0.02 -0.00 0.03 28 7 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 29 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 30 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.06 -0.06 0.02 31 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.06 0.04 -0.00 32 6 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.10 -0.08 0.04 33 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.04 0.05 -0.01 34 6 0.01 0.01 -0.00 0.02 0.02 -0.00 -0.10 -0.08 0.02 35 6 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.03 -0.02 36 1 -0.03 -0.02 0.01 -0.06 -0.04 0.02 0.36 0.30 -0.10 37 1 0.00 0.01 -0.00 0.00 0.01 -0.00 0.15 0.10 -0.04 38 1 -0.03 -0.03 0.01 -0.06 -0.05 0.01 0.44 0.36 -0.13 39 1 0.01 0.01 -0.00 0.01 0.00 -0.00 0.15 0.09 -0.03 40 1 -0.03 -0.02 0.01 -0.05 -0.05 0.02 0.37 0.30 -0.09 41 1 0.01 -0.00 -0.02 0.01 -0.00 -0.00 -0.01 0.03 -0.02 42 1 -0.00 0.00 -0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.01 43 6 -0.00 -0.00 0.01 0.01 -0.03 -0.02 -0.01 0.02 0.01 44 6 0.02 -0.01 0.01 0.02 -0.09 0.04 -0.01 -0.02 0.00 45 6 -0.00 0.02 0.01 -0.01 0.06 -0.02 -0.00 -0.00 -0.01 46 6 0.00 -0.01 0.02 0.03 -0.12 0.07 0.00 -0.03 -0.00 47 6 -0.02 0.00 -0.01 -0.01 0.06 -0.03 0.01 0.01 0.00 48 6 0.01 -0.02 -0.01 0.01 -0.12 0.06 0.00 -0.02 0.02 49 6 0.01 0.01 -0.02 -0.02 0.07 -0.03 -0.01 0.01 0.00 50 1 -0.01 0.05 -0.04 -0.08 0.42 -0.21 -0.01 0.10 -0.04 51 1 0.03 0.02 -0.00 -0.04 0.14 -0.07 -0.02 0.06 -0.03 52 1 -0.03 0.06 -0.04 -0.10 0.50 -0.27 -0.01 0.12 -0.05 53 1 0.02 0.02 0.00 -0.02 0.16 -0.07 -0.03 0.06 -0.04 54 1 -0.02 0.06 -0.02 -0.09 0.45 -0.20 -0.02 0.10 -0.05 55 8 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.00 56 1 -0.02 0.05 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.00 57 8 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 58 1 -0.01 -0.07 -0.00 0.04 0.15 0.01 -0.02 -0.07 -0.00 52 53 54 A A A Frequencies -- 727.7464 747.1159 756.1763 Red. masses -- 2.1835 3.1202 2.7303 Frc consts -- 0.6813 1.0262 0.9198 IR Inten -- 25.4520 81.5114 63.2138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 2 6 -0.01 0.01 -0.00 0.03 -0.07 0.02 -0.00 0.01 -0.00 3 1 -0.01 0.02 -0.00 0.03 -0.07 0.02 0.02 -0.01 -0.01 4 1 -0.01 0.00 -0.00 0.03 -0.07 0.02 -0.01 0.04 -0.01 5 1 -0.02 0.02 -0.00 0.03 -0.08 0.02 0.01 -0.01 -0.01 6 6 0.01 0.00 0.02 -0.03 0.00 -0.07 0.01 -0.00 0.02 7 1 -0.00 -0.00 0.02 -0.03 -0.00 -0.10 0.01 0.01 0.05 8 1 0.01 -0.00 0.03 -0.03 -0.00 -0.09 -0.00 0.01 0.03 9 1 -0.00 -0.01 0.01 -0.02 -0.00 -0.06 -0.00 0.02 0.00 10 6 -0.00 -0.00 -0.00 0.06 0.06 0.01 -0.02 -0.02 -0.00 11 1 0.01 -0.00 -0.01 0.08 0.07 0.00 -0.04 -0.03 0.00 12 1 -0.02 -0.02 -0.01 0.05 0.04 0.00 -0.00 0.01 0.00 13 1 0.01 -0.00 -0.01 0.08 0.07 0.00 -0.04 -0.02 0.00 14 7 -0.00 -0.01 -0.02 -0.06 -0.01 0.05 0.00 0.01 -0.03 15 6 0.02 0.08 -0.03 0.00 0.12 0.05 -0.01 -0.16 -0.02 16 6 0.08 0.01 0.05 -0.06 0.04 -0.03 0.01 -0.07 -0.01 17 6 0.02 -0.00 0.02 -0.05 -0.05 -0.08 0.02 0.05 0.05 18 6 -0.01 -0.00 -0.03 0.00 -0.03 0.09 0.03 0.04 -0.07 19 6 -0.00 -0.01 0.00 -0.05 -0.03 0.03 0.06 0.05 -0.04 20 6 -0.02 -0.00 -0.03 0.04 0.06 0.08 -0.01 -0.07 -0.04 21 6 -0.01 0.00 0.00 0.05 -0.02 -0.05 -0.07 0.02 0.06 22 6 -0.02 0.01 -0.03 0.09 -0.01 0.02 -0.09 0.02 0.02 23 1 0.06 0.00 0.07 -0.02 0.02 -0.10 -0.03 -0.03 0.04 24 1 0.11 0.00 0.17 -0.19 -0.10 -0.35 0.05 0.13 0.16 25 1 0.10 -0.00 0.12 -0.20 0.06 -0.25 0.08 -0.07 0.09 26 1 0.11 -0.01 0.16 -0.24 -0.09 -0.34 0.10 0.14 0.15 27 1 0.06 0.00 0.07 -0.10 0.03 -0.08 0.06 -0.02 0.01 28 7 0.06 -0.05 -0.00 0.01 -0.04 -0.03 0.02 -0.05 -0.02 29 6 -0.06 -0.05 0.06 0.02 0.01 -0.01 0.03 0.01 -0.02 30 6 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.04 0.05 -0.01 31 6 0.03 0.02 -0.00 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 32 6 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 33 6 0.03 0.03 -0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.01 34 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.02 0.02 35 6 0.03 0.01 -0.02 -0.02 -0.01 0.01 -0.03 -0.01 0.02 36 1 -0.11 -0.09 0.02 0.02 0.01 0.00 0.02 0.02 0.01 37 1 -0.19 -0.19 0.05 0.06 0.07 -0.02 0.13 0.15 -0.04 38 1 -0.19 -0.14 0.07 0.06 0.03 -0.01 0.12 0.07 -0.03 39 1 -0.21 -0.17 0.06 0.06 0.07 -0.02 0.13 0.15 -0.05 40 1 -0.13 -0.09 0.03 0.02 0.01 -0.01 0.03 0.01 -0.02 41 1 -0.07 -0.00 0.05 0.03 -0.02 -0.02 0.05 -0.04 -0.02 42 1 -0.03 -0.04 0.06 -0.00 0.01 -0.02 0.01 0.01 -0.02 43 6 -0.05 0.14 0.05 -0.11 0.13 0.11 -0.08 0.10 0.10 44 6 -0.05 0.01 -0.03 0.03 0.07 -0.02 0.01 0.07 -0.03 45 6 0.00 -0.08 -0.05 0.01 -0.03 0.04 0.01 -0.04 0.02 46 6 -0.02 -0.04 -0.07 -0.02 0.03 0.03 -0.02 0.02 0.01 47 6 0.06 -0.03 0.04 -0.05 -0.06 0.02 -0.03 -0.06 0.02 48 6 -0.01 0.01 0.04 0.07 -0.00 -0.06 0.05 0.00 -0.04 49 6 -0.01 -0.03 0.05 0.07 -0.06 -0.04 0.05 -0.06 -0.03 50 1 0.01 0.15 -0.06 0.02 0.04 -0.09 0.02 0.04 -0.07 51 1 -0.11 0.26 -0.14 0.10 0.26 -0.10 0.06 0.25 -0.10 52 1 -0.00 0.25 -0.06 -0.10 0.15 -0.04 -0.08 0.16 -0.04 53 1 -0.17 0.23 -0.19 -0.01 0.24 -0.09 -0.04 0.23 -0.10 54 1 -0.01 0.12 -0.11 -0.04 0.02 -0.03 -0.03 0.01 -0.03 55 8 0.03 -0.00 -0.05 -0.00 -0.07 0.01 -0.01 -0.07 0.01 56 1 0.14 -0.03 0.02 -0.09 0.11 0.01 -0.01 -0.09 -0.02 57 8 -0.03 -0.02 0.02 0.02 -0.03 -0.02 0.01 0.05 0.01 58 1 -0.11 -0.36 -0.03 -0.06 -0.02 0.06 0.17 0.62 0.01 55 56 57 A A A Frequencies -- 769.6185 781.0193 801.1697 Red. masses -- 2.4927 2.8401 3.2585 Frc consts -- 0.8699 1.0207 1.2323 IR Inten -- 27.6630 16.8884 19.7854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.03 -0.01 -0.02 0.12 -0.03 -0.08 2 6 -0.00 0.02 -0.01 -0.02 0.05 -0.02 -0.04 0.16 -0.06 3 1 -0.03 0.04 0.01 -0.04 0.08 -0.01 -0.18 0.27 -0.00 4 1 -0.00 -0.03 0.01 -0.01 0.01 0.01 -0.01 -0.06 0.05 5 1 -0.03 0.04 0.01 -0.05 0.08 -0.01 -0.17 0.28 0.00 6 6 -0.00 0.00 -0.00 0.02 -0.00 0.04 0.06 -0.01 0.08 7 1 -0.00 -0.01 -0.02 0.02 0.00 0.08 0.04 0.01 0.18 8 1 0.01 -0.01 -0.00 0.02 0.00 0.08 0.04 0.01 0.18 9 1 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.04 -0.04 -0.01 -0.10 -0.14 -0.04 11 1 0.01 0.00 -0.00 -0.07 -0.06 0.01 -0.25 -0.18 0.04 12 1 -0.01 -0.02 0.00 -0.01 -0.00 0.01 0.01 0.06 0.04 13 1 0.01 -0.01 -0.00 -0.07 -0.05 0.00 -0.27 -0.18 0.03 14 7 0.01 -0.04 0.02 0.03 -0.00 -0.02 0.13 -0.05 0.03 15 6 0.04 0.19 -0.00 -0.01 -0.01 -0.01 -0.08 0.05 0.05 16 6 -0.03 0.02 0.01 0.04 -0.00 0.07 -0.11 0.03 0.13 17 6 0.08 -0.02 0.10 -0.06 0.00 -0.09 -0.00 -0.01 0.00 18 6 -0.03 -0.00 -0.05 0.02 0.00 0.03 -0.01 -0.01 0.01 19 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.02 20 6 -0.05 0.01 -0.06 0.04 -0.00 0.05 -0.01 0.03 0.01 21 6 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.05 -0.03 -0.03 22 6 -0.00 0.00 -0.07 0.02 -0.00 0.04 0.04 -0.01 -0.03 23 1 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.00 -0.03 24 1 0.22 -0.06 0.29 -0.15 0.01 -0.22 0.01 -0.10 -0.04 25 1 0.17 0.01 0.27 -0.14 0.00 -0.20 -0.07 0.02 -0.01 26 1 0.20 -0.02 0.30 -0.15 0.01 -0.22 -0.03 -0.04 -0.03 27 1 0.03 0.03 0.02 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 28 7 -0.07 -0.03 -0.03 0.04 -0.05 0.06 0.01 -0.01 -0.02 29 6 0.00 -0.03 0.02 0.01 -0.08 0.10 0.04 0.05 -0.07 30 6 0.08 0.08 -0.02 0.09 0.11 -0.03 -0.05 -0.04 0.01 31 6 -0.05 -0.03 -0.01 -0.07 -0.03 -0.06 0.02 0.01 0.01 32 6 -0.01 0.01 -0.03 -0.04 0.02 -0.07 0.01 -0.00 0.01 33 6 -0.04 -0.06 0.02 -0.03 -0.09 0.03 0.02 0.02 -0.01 34 6 0.00 0.02 0.02 -0.00 0.03 0.05 -0.00 0.00 -0.00 35 6 -0.05 -0.02 0.03 -0.05 -0.02 0.05 0.01 0.01 0.00 36 1 0.03 0.02 0.01 0.02 -0.01 0.02 0.02 0.02 0.00 37 1 0.22 0.23 -0.06 0.23 0.29 -0.06 -0.10 -0.08 0.03 38 1 0.22 0.15 -0.05 0.29 0.17 -0.04 -0.12 -0.09 0.02 39 1 0.22 0.24 -0.08 0.20 0.33 -0.11 -0.09 -0.11 0.03 40 1 0.03 0.01 -0.02 0.00 -0.00 -0.06 0.01 0.01 0.01 41 1 0.02 -0.14 0.08 0.08 -0.19 0.01 0.00 0.10 -0.02 42 1 0.02 -0.01 0.01 -0.09 -0.14 0.11 0.09 0.07 -0.07 43 6 -0.02 -0.04 -0.04 0.09 -0.00 -0.04 -0.02 -0.01 0.01 44 6 0.02 0.02 0.00 -0.03 0.02 -0.02 -0.01 0.05 -0.02 45 6 0.01 0.02 0.05 -0.00 -0.04 -0.04 0.01 -0.01 0.02 46 6 0.01 0.03 0.05 -0.00 -0.03 -0.06 0.00 0.01 0.02 47 6 -0.04 -0.02 -0.01 0.06 -0.00 0.02 -0.01 -0.03 0.01 48 6 0.03 -0.01 -0.03 -0.06 0.01 0.05 0.02 -0.00 -0.02 49 6 0.02 -0.01 -0.02 -0.04 0.01 0.05 0.02 -0.02 -0.01 50 1 -0.01 -0.00 -0.02 -0.01 0.02 0.04 0.01 -0.01 -0.01 51 1 0.06 0.03 -0.01 -0.14 0.05 -0.05 0.02 0.11 -0.05 52 1 -0.04 -0.01 -0.03 0.04 0.09 -0.04 -0.04 0.09 -0.05 53 1 0.08 0.05 0.03 -0.11 0.05 -0.08 0.00 0.11 -0.04 54 1 -0.01 0.00 0.03 0.02 0.01 -0.03 -0.00 -0.02 0.01 55 8 -0.00 0.00 0.02 -0.00 0.06 -0.07 -0.02 -0.04 0.03 56 1 -0.02 -0.13 -0.04 0.10 0.11 0.10 -0.18 0.05 0.15 57 8 -0.01 -0.06 -0.01 -0.02 0.01 -0.00 -0.02 -0.00 -0.09 58 1 -0.07 -0.35 -0.01 0.04 -0.06 -0.06 0.27 0.15 -0.09 58 59 60 A A A Frequencies -- 808.3501 830.7922 853.1285 Red. masses -- 3.1034 3.9217 1.2554 Frc consts -- 1.1948 1.5948 0.5384 IR Inten -- 18.3482 11.6725 0.4909 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 3 1 -0.04 0.05 0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 4 1 -0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 5 1 -0.03 0.06 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 6 6 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 1 0.01 0.00 0.04 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 8 1 0.01 0.00 0.04 -0.00 -0.00 -0.03 0.00 -0.00 -0.00 9 1 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 10 6 -0.02 -0.03 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 11 1 -0.05 -0.03 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 12 1 0.01 0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 13 1 -0.05 -0.04 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 14 7 0.02 -0.02 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 15 6 -0.01 0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.03 -0.02 0.03 -0.03 0.01 -0.04 0.00 0.00 0.00 17 6 -0.01 0.00 -0.01 0.02 -0.00 0.02 -0.00 -0.00 -0.00 18 6 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.05 0.00 -0.06 19 6 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.04 0.00 -0.06 20 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 0.06 22 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.00 0.07 23 1 0.01 -0.00 0.01 -0.01 -0.01 -0.03 -0.30 0.00 -0.42 24 1 -0.01 0.00 -0.01 0.03 -0.01 0.04 -0.28 0.01 -0.40 25 1 -0.03 -0.01 -0.02 0.05 0.00 0.06 -0.00 -0.00 -0.00 26 1 -0.02 0.03 -0.02 0.04 -0.01 0.05 0.27 -0.01 0.39 27 1 0.01 0.01 -0.01 -0.02 -0.00 -0.02 0.29 -0.01 0.42 28 7 0.02 -0.05 -0.05 -0.04 0.02 0.03 -0.00 -0.00 -0.00 29 6 -0.04 -0.01 0.02 0.22 -0.20 -0.06 -0.00 0.00 -0.00 30 6 0.04 0.03 -0.01 -0.11 -0.09 0.03 -0.00 0.00 -0.00 31 6 -0.01 -0.01 0.01 -0.03 0.04 -0.11 0.00 -0.00 0.00 32 6 0.01 -0.00 0.01 -0.08 0.04 -0.16 0.00 -0.00 0.00 33 6 -0.02 -0.01 0.01 0.11 -0.04 -0.02 -0.00 0.00 -0.00 34 6 0.01 -0.01 -0.01 -0.06 0.12 0.16 0.00 -0.00 -0.00 35 6 -0.01 -0.02 -0.01 0.00 0.09 0.15 0.00 -0.00 -0.00 36 1 -0.01 -0.01 -0.01 0.08 0.12 0.13 -0.00 -0.00 -0.00 37 1 0.08 0.03 -0.02 -0.38 0.14 0.07 0.00 -0.00 0.00 38 1 0.06 0.06 -0.01 -0.14 -0.24 0.03 -0.00 -0.00 0.00 39 1 0.07 0.04 -0.01 -0.34 0.06 -0.04 0.00 -0.00 0.00 40 1 -0.02 -0.02 0.01 0.07 0.05 -0.10 0.00 0.00 0.00 41 1 -0.04 -0.05 0.06 0.12 -0.13 0.11 -0.00 0.00 0.00 42 1 -0.00 0.03 0.01 0.40 -0.24 -0.01 -0.00 0.00 -0.00 43 6 -0.10 0.22 0.11 -0.02 0.05 0.00 -0.00 0.00 -0.00 44 6 0.04 -0.22 0.11 0.01 -0.04 0.02 0.00 -0.00 0.00 45 6 -0.02 0.04 -0.05 -0.00 0.01 -0.00 -0.00 0.00 0.00 46 6 -0.02 -0.02 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 47 6 -0.01 0.11 -0.04 -0.01 0.02 -0.01 -0.00 0.00 -0.00 48 6 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 49 6 -0.01 0.06 -0.04 -0.00 0.01 -0.01 0.00 -0.00 -0.00 50 1 0.01 0.04 -0.03 0.01 0.03 -0.02 -0.00 0.00 -0.00 51 1 0.10 -0.44 0.23 0.01 -0.07 0.03 0.00 -0.00 0.00 52 1 0.08 -0.41 0.27 0.01 -0.08 0.04 0.00 -0.00 0.00 53 1 0.03 -0.43 0.18 0.01 -0.06 0.03 0.00 -0.00 0.00 54 1 -0.02 0.09 -0.07 -0.01 0.02 -0.01 -0.00 0.00 0.00 55 8 0.06 -0.03 -0.04 0.02 0.01 -0.02 0.00 -0.00 0.00 56 1 -0.04 -0.03 0.03 -0.01 0.02 -0.04 -0.00 -0.00 0.00 57 8 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 58 1 0.07 0.11 -0.01 0.01 0.01 0.02 -0.00 -0.02 0.00 61 62 63 A A A Frequencies -- 859.9779 861.1260 877.8455 Red. masses -- 1.2475 1.2496 3.3109 Frc consts -- 0.5436 0.5460 1.5033 IR Inten -- 0.1712 0.8775 10.1720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.05 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 3 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.07 -0.02 5 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.00 -0.06 7 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.15 8 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.19 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.00 0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.04 0.00 14 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.11 0.00 0.09 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.14 0.05 16 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.17 -0.16 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.04 0.09 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.05 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.07 0.03 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.06 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.03 -0.05 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.13 0.00 -0.24 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.14 -0.10 0.10 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.24 0.03 0.31 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.10 -0.16 0.14 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.21 -0.05 -0.17 28 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.09 -0.02 0.00 29 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.13 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 31 6 0.05 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.02 32 6 0.06 0.04 -0.02 0.00 0.00 -0.00 -0.01 0.01 -0.01 33 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 34 6 -0.06 -0.04 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.01 35 6 -0.06 -0.05 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 36 1 0.39 0.31 -0.11 0.01 0.01 -0.00 -0.01 -0.03 -0.03 37 1 0.37 0.29 -0.10 0.01 0.00 -0.00 0.05 -0.01 0.00 38 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.05 0.04 0.03 39 1 -0.37 -0.30 0.10 -0.01 -0.00 0.00 -0.01 0.04 -0.00 40 1 -0.38 -0.30 0.10 -0.01 -0.00 0.00 -0.04 -0.02 -0.02 41 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.10 -0.07 -0.16 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.29 -0.07 0.10 43 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.03 0.03 44 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.00 45 6 -0.00 0.00 -0.00 0.02 -0.07 0.04 -0.00 -0.01 -0.02 46 6 -0.00 0.00 -0.00 0.01 -0.06 0.03 -0.01 -0.01 -0.03 47 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 48 6 0.00 -0.00 0.00 -0.01 0.06 -0.03 -0.02 0.00 0.02 49 6 0.00 -0.00 0.00 -0.01 0.06 -0.04 -0.01 0.00 0.01 50 1 -0.00 0.01 -0.00 0.08 -0.44 0.22 -0.01 0.01 0.01 51 1 -0.00 0.01 -0.00 0.09 -0.42 0.22 -0.04 0.02 -0.01 52 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 53 1 0.00 -0.01 0.00 -0.09 0.43 -0.22 -0.04 -0.03 -0.01 54 1 0.00 -0.01 0.00 -0.09 0.45 -0.21 0.01 -0.04 -0.01 55 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 56 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.07 0.30 -0.11 57 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.08 58 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.19 0.12 0.02 64 65 66 A A A Frequencies -- 908.4439 924.9112 929.2259 Red. masses -- 3.1709 1.7421 1.6215 Frc consts -- 1.5418 0.8781 0.8249 IR Inten -- 1.6402 0.3979 1.1580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.15 -0.05 -0.14 -0.00 -0.03 -0.01 -0.05 2 6 -0.02 0.03 0.05 -0.11 0.07 -0.01 -0.00 -0.03 -0.03 3 1 0.09 -0.18 -0.01 0.05 0.22 -0.07 -0.05 0.16 0.00 4 1 -0.09 0.20 -0.09 -0.06 0.40 -0.07 0.06 -0.08 0.06 5 1 -0.00 0.02 -0.08 0.17 -0.21 0.01 0.04 -0.08 0.08 6 6 -0.10 0.01 -0.12 -0.02 -0.07 0.03 0.00 -0.00 0.06 7 1 -0.02 -0.00 -0.30 0.20 0.08 0.28 0.05 0.01 0.00 8 1 -0.04 -0.03 -0.34 -0.12 0.09 -0.34 0.03 -0.01 -0.04 9 1 0.10 -0.01 0.09 0.08 0.12 0.09 0.10 0.00 0.17 10 6 -0.01 0.00 0.05 0.14 0.05 -0.02 0.02 0.03 -0.03 11 1 -0.01 -0.03 -0.08 -0.17 -0.05 0.07 0.06 0.07 0.07 12 1 -0.15 -0.14 -0.06 0.30 0.40 0.06 0.12 0.09 0.06 13 1 0.18 0.17 -0.03 -0.05 0.13 0.06 -0.11 -0.11 0.03 14 7 0.20 -0.07 0.08 0.01 -0.01 -0.00 -0.01 -0.01 0.01 15 6 -0.04 0.11 -0.01 -0.00 -0.00 -0.00 0.01 0.05 0.01 16 6 -0.02 -0.15 -0.00 0.01 0.01 0.01 -0.04 -0.07 -0.01 17 6 -0.01 -0.04 -0.02 0.00 0.00 0.01 -0.02 -0.02 -0.03 18 6 0.02 0.02 -0.05 -0.01 -0.00 -0.01 0.04 0.01 0.02 19 6 0.05 0.05 -0.02 -0.00 -0.00 0.00 0.02 0.03 -0.02 20 6 0.02 -0.02 0.03 0.01 0.00 0.01 -0.02 -0.01 -0.03 21 6 -0.05 0.03 0.03 0.00 -0.00 -0.00 -0.02 0.01 0.01 22 6 -0.03 0.01 -0.00 -0.01 -0.00 -0.01 0.02 0.00 0.04 23 1 0.08 0.01 0.17 0.05 -0.00 0.06 -0.13 0.01 -0.16 24 1 -0.05 0.08 0.00 -0.00 -0.01 -0.01 -0.00 0.03 0.03 25 1 -0.13 -0.02 -0.16 -0.04 0.00 -0.07 0.11 -0.01 0.19 26 1 -0.04 0.12 -0.05 -0.01 -0.01 -0.01 0.02 0.06 0.02 27 1 0.15 0.04 0.11 0.04 -0.00 0.07 -0.10 0.02 -0.19 28 7 0.01 0.01 0.04 -0.00 0.00 -0.01 0.01 -0.01 0.02 29 6 0.03 0.04 -0.01 -0.01 -0.01 -0.01 0.03 0.05 0.05 30 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 31 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.06 -0.05 0.00 32 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 33 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.06 0.05 -0.01 34 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 35 6 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.06 -0.04 -0.01 36 1 0.05 0.04 -0.02 -0.03 -0.02 0.01 0.30 0.23 -0.11 37 1 -0.01 -0.02 0.01 0.00 0.01 -0.00 -0.02 -0.07 0.02 38 1 -0.06 -0.05 0.02 0.03 0.03 -0.02 -0.32 -0.25 0.12 39 1 -0.01 -0.02 0.01 0.01 0.00 -0.00 -0.06 -0.01 0.02 40 1 0.06 0.04 -0.01 -0.04 -0.03 0.01 0.33 0.25 -0.10 41 1 0.06 0.04 -0.08 -0.02 0.01 0.03 0.15 -0.08 -0.14 42 1 -0.04 0.01 -0.01 0.04 0.00 -0.01 -0.22 0.00 0.03 43 6 0.04 0.01 0.01 -0.01 -0.00 -0.00 0.02 0.01 0.00 44 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 45 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 46 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 47 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 49 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 50 1 -0.00 -0.04 0.03 0.00 0.01 -0.01 -0.00 -0.02 0.02 51 1 -0.03 0.01 -0.01 0.01 -0.00 0.00 -0.02 0.00 -0.00 52 1 -0.01 0.05 -0.02 0.00 -0.01 0.00 -0.00 0.02 -0.01 53 1 -0.03 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 54 1 0.01 -0.05 0.00 -0.00 0.01 -0.00 0.00 -0.03 0.00 55 8 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 56 1 0.11 -0.26 -0.07 0.01 0.00 0.01 -0.01 -0.07 -0.02 57 8 -0.07 -0.01 -0.09 -0.00 0.00 -0.00 0.00 -0.01 -0.00 58 1 0.32 -0.02 -0.07 0.00 -0.03 -0.00 -0.02 -0.02 0.02 67 68 69 A A A Frequencies -- 933.3260 934.3507 946.2138 Red. masses -- 1.5869 1.6084 1.4652 Frc consts -- 0.8145 0.8273 0.7729 IR Inten -- 7.0110 2.8998 11.8597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.06 0.02 -0.00 0.02 -0.01 0.00 0.00 2 6 0.03 -0.08 -0.04 -0.00 0.02 0.01 0.00 -0.01 -0.00 3 1 -0.10 0.20 0.03 0.03 -0.08 -0.00 -0.00 0.01 0.00 4 1 0.13 -0.24 0.13 -0.04 0.05 -0.04 0.01 -0.01 0.01 5 1 0.04 -0.12 0.14 -0.02 0.05 -0.05 0.01 -0.01 0.01 6 6 -0.03 0.03 0.10 0.01 -0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 -0.02 -0.20 -0.03 -0.00 0.05 0.01 -0.00 -0.04 8 1 0.10 -0.07 -0.07 -0.02 0.02 0.06 0.01 -0.01 -0.04 9 1 0.25 -0.04 0.41 -0.09 0.01 -0.14 0.04 -0.00 0.06 10 6 -0.01 0.04 -0.05 -0.01 -0.02 0.02 -0.00 0.01 -0.00 11 1 0.21 0.17 0.11 -0.06 -0.05 -0.04 0.02 0.02 0.01 12 1 0.10 0.00 0.09 -0.05 -0.03 -0.03 0.00 -0.01 0.01 13 1 -0.18 -0.25 0.03 0.06 0.07 -0.01 -0.01 -0.02 0.00 14 7 0.05 -0.01 0.03 -0.02 0.01 -0.01 0.02 -0.01 0.00 15 6 -0.02 -0.01 0.00 -0.00 -0.05 -0.00 -0.00 0.00 -0.00 16 6 0.00 0.02 -0.02 0.02 0.07 -0.00 0.02 -0.01 0.02 17 6 0.02 0.01 0.03 0.03 0.02 0.05 -0.01 -0.00 -0.02 18 6 -0.04 -0.00 -0.04 -0.06 -0.01 -0.05 0.01 0.00 0.01 19 6 -0.00 -0.01 0.01 -0.01 -0.03 0.02 0.00 0.00 -0.00 20 6 0.03 0.00 0.04 0.04 0.01 0.05 -0.01 0.00 -0.01 21 6 0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 22 6 -0.03 -0.00 -0.04 -0.03 -0.00 -0.06 0.01 -0.00 0.02 23 1 0.16 -0.00 0.22 0.22 -0.01 0.28 -0.05 -0.00 -0.07 24 1 -0.01 -0.01 -0.02 0.00 -0.03 -0.03 -0.00 0.01 0.00 25 1 -0.16 0.01 -0.24 -0.20 0.01 -0.31 0.05 -0.00 0.07 26 1 -0.02 -0.02 -0.03 -0.02 -0.05 -0.03 -0.00 0.00 -0.00 27 1 0.16 -0.01 0.24 0.20 -0.02 0.32 -0.05 0.00 -0.08 28 7 0.01 0.00 -0.00 -0.01 -0.02 -0.03 0.00 -0.00 0.01 29 6 -0.00 -0.01 0.00 -0.00 0.00 0.06 0.01 0.01 -0.01 30 6 -0.01 -0.01 0.00 0.03 0.02 0.00 -0.01 -0.00 0.00 31 6 0.01 0.01 -0.00 -0.05 -0.04 -0.00 0.01 0.00 -0.00 32 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 33 6 -0.01 -0.01 0.00 0.05 0.04 -0.00 -0.01 -0.00 0.00 34 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 35 6 0.01 0.01 -0.00 -0.05 -0.04 -0.00 0.01 0.00 -0.00 36 1 -0.07 -0.06 0.02 0.25 0.20 -0.09 -0.03 -0.02 0.01 37 1 0.01 0.01 -0.00 -0.01 -0.05 0.02 0.00 0.00 -0.00 38 1 0.08 0.06 -0.02 -0.26 -0.20 0.10 0.03 0.02 -0.01 39 1 0.01 0.01 -0.00 -0.04 0.00 0.01 0.00 -0.00 0.00 40 1 -0.08 -0.06 0.02 0.27 0.21 -0.09 -0.03 -0.02 0.01 41 1 -0.01 0.01 -0.00 0.09 -0.12 -0.05 0.01 0.02 -0.02 42 1 0.00 -0.01 0.01 -0.16 -0.01 0.04 -0.01 -0.00 -0.00 43 6 -0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 -0.03 -0.02 44 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 0.06 -0.04 45 6 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.09 0.05 46 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 0.01 0.00 47 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.02 0.08 -0.04 48 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 49 6 0.00 0.00 -0.00 0.01 -0.02 0.00 0.02 -0.09 0.04 50 1 0.00 -0.01 0.00 -0.01 0.10 -0.06 -0.08 0.49 -0.25 51 1 0.00 0.00 -0.00 0.02 -0.01 0.01 0.02 -0.01 0.02 52 1 -0.00 0.01 -0.00 0.02 -0.11 0.04 0.09 -0.48 0.24 53 1 -0.00 0.00 0.00 0.03 -0.01 0.02 0.02 -0.06 0.04 54 1 0.00 -0.01 0.00 -0.02 0.11 -0.03 -0.09 0.50 -0.22 55 8 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 56 1 0.02 -0.02 -0.04 -0.01 0.06 -0.00 0.04 0.00 0.02 57 8 -0.02 0.01 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.01 58 1 0.07 0.03 0.03 -0.03 0.00 -0.00 0.03 0.00 -0.01 70 71 72 A A A Frequencies -- 963.2104 968.4937 987.8137 Red. masses -- 2.4149 1.2005 1.3882 Frc consts -- 1.3200 0.6634 0.7981 IR Inten -- 30.3652 0.1884 0.5122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.01 -0.02 0.02 -0.05 -0.03 -0.05 -0.00 -0.00 0.00 3 1 0.04 -0.05 -0.00 -0.06 0.41 -0.03 0.00 -0.00 -0.00 4 1 -0.01 0.06 -0.02 0.12 0.04 0.11 -0.00 0.01 -0.00 5 1 0.04 -0.07 0.00 0.18 -0.29 0.18 0.00 -0.01 -0.00 6 6 -0.05 0.01 0.01 0.01 0.07 -0.00 -0.00 0.00 0.00 7 1 0.02 -0.00 -0.15 -0.19 -0.10 -0.31 0.00 0.00 0.00 8 1 0.01 -0.03 -0.14 0.15 -0.12 0.32 -0.00 0.00 -0.00 9 1 0.13 -0.01 0.21 -0.02 -0.15 0.03 0.00 0.00 0.00 10 6 -0.01 0.03 0.01 0.04 -0.04 0.06 -0.00 0.00 0.00 11 1 0.11 0.08 -0.00 -0.28 -0.21 -0.13 0.01 0.00 -0.00 12 1 -0.06 -0.10 -0.00 -0.08 0.08 -0.11 -0.01 -0.01 -0.00 13 1 0.04 -0.02 -0.01 0.20 0.34 -0.03 0.00 0.00 -0.00 14 7 0.10 -0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.01 15 6 0.01 -0.06 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 0.09 0.10 0.13 0.00 0.00 0.00 -0.01 -0.00 -0.00 17 6 -0.03 0.04 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.04 0.00 -0.00 0.00 0.05 -0.00 0.07 19 6 -0.02 -0.03 0.02 -0.00 -0.00 0.00 -0.06 0.00 -0.08 20 6 -0.02 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.01 21 6 0.03 -0.02 -0.02 0.00 -0.00 -0.00 0.06 -0.00 0.08 22 6 0.03 0.00 0.01 0.00 -0.00 0.00 -0.05 -0.00 -0.07 23 1 -0.06 -0.00 -0.13 -0.00 0.00 -0.00 0.28 -0.01 0.40 24 1 0.00 -0.04 -0.05 0.00 -0.00 -0.00 -0.29 0.00 -0.41 25 1 0.10 -0.00 0.14 0.00 0.00 0.00 -0.02 0.00 -0.02 26 1 -0.03 -0.06 -0.02 -0.00 -0.00 -0.00 0.29 -0.01 0.43 27 1 -0.12 -0.02 -0.12 -0.00 -0.00 -0.00 -0.26 0.00 -0.37 28 7 -0.04 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.09 -0.05 -0.11 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.05 0.06 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.04 -0.03 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 0.02 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 0.03 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 -0.03 -0.03 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.19 0.15 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 37 1 -0.01 0.04 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.20 -0.16 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 0.07 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.20 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.29 0.05 0.32 -0.00 0.00 0.00 -0.00 0.01 -0.00 42 1 0.38 0.04 -0.07 0.01 0.00 -0.00 0.00 0.00 -0.00 43 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 44 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 48 6 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 49 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 1 0.02 -0.06 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 51 1 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 52 1 -0.01 0.06 -0.03 -0.00 0.00 0.00 -0.00 -0.01 0.00 53 1 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 54 1 0.01 -0.05 0.05 0.00 0.00 0.00 0.00 0.01 -0.01 55 8 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 56 1 0.10 0.14 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 57 8 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 58 1 0.13 0.03 -0.09 0.01 0.01 0.00 0.00 0.01 -0.01 73 74 75 A A A Frequencies -- 990.8380 993.1773 994.9947 Red. masses -- 1.3795 1.3825 2.9687 Frc consts -- 0.7979 0.8035 1.7316 IR Inten -- 0.1115 1.2354 22.7157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.02 0.02 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.03 3 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.06 -0.02 4 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.16 -0.05 5 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.13 -0.01 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 7 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 8 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 9 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 -0.00 0.10 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.04 0.02 11 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.13 0.08 -0.03 12 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.10 -0.15 -0.02 13 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 0.01 -0.02 14 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.02 -0.15 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.03 -0.07 16 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.03 0.17 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.02 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 -0.01 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.02 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 -0.05 24 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.06 -0.06 25 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.12 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.02 -0.04 27 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.04 -0.02 -0.01 28 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.08 0.10 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.06 0.05 31 6 0.07 0.06 -0.02 0.00 -0.00 -0.00 0.02 0.00 -0.04 32 6 -0.07 -0.06 0.02 -0.00 0.00 -0.00 -0.01 0.03 -0.04 33 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.03 34 6 0.07 0.05 -0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.01 35 6 -0.07 -0.05 0.02 0.00 0.00 -0.00 0.01 0.02 -0.05 36 1 0.36 0.29 -0.10 -0.01 -0.00 0.00 -0.13 -0.07 -0.01 37 1 -0.38 -0.30 0.10 -0.00 -0.00 0.00 -0.02 -0.10 0.05 38 1 -0.02 -0.02 0.01 0.01 0.01 0.00 0.19 0.15 0.06 39 1 0.39 0.31 -0.10 -0.01 -0.00 0.00 -0.16 -0.01 0.02 40 1 -0.39 -0.29 0.09 -0.00 -0.00 -0.00 -0.07 -0.08 -0.01 41 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.35 -0.18 -0.27 42 1 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.41 0.02 0.04 43 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.09 0.00 -0.07 44 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.04 -0.01 45 6 -0.00 0.00 0.00 -0.03 0.08 -0.04 -0.02 0.01 0.03 46 6 0.00 0.00 0.00 0.02 -0.08 0.05 0.02 0.04 0.05 47 6 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.02 -0.01 0.00 48 6 0.00 -0.00 -0.00 -0.02 0.08 -0.04 0.04 -0.01 -0.03 49 6 0.00 -0.00 -0.00 0.01 -0.08 0.04 -0.00 0.01 -0.03 50 1 0.00 -0.00 -0.00 -0.08 0.43 -0.22 0.03 -0.07 0.00 51 1 0.00 -0.00 -0.00 0.08 -0.43 0.21 0.05 -0.01 -0.03 52 1 0.00 0.00 -0.00 0.02 -0.03 0.01 0.01 0.06 -0.06 53 1 0.00 0.00 0.00 -0.09 0.45 -0.22 0.07 -0.02 0.08 54 1 -0.00 -0.00 0.00 0.06 -0.43 0.19 -0.02 -0.01 0.04 55 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.00 56 1 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.13 0.02 0.18 57 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.04 58 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.08 -0.01 -0.15 76 77 78 A A A Frequencies -- 1002.1083 1008.4116 1011.1890 Red. masses -- 3.9758 1.3720 1.3263 Frc consts -- 2.3524 0.8220 0.7990 IR Inten -- 10.6042 1.2925 1.4280 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.03 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 1 -0.09 0.05 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.04 -0.16 0.05 -0.00 0.01 -0.00 0.00 -0.01 0.00 5 1 -0.09 0.14 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 6 6 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 1 0.01 -0.00 -0.07 -0.00 -0.00 0.02 0.00 0.00 0.00 8 1 0.01 -0.01 -0.07 -0.00 0.00 0.01 -0.00 0.00 0.00 9 1 0.03 -0.00 0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.01 10 6 0.01 -0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.14 -0.09 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 12 1 0.09 0.14 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 13 1 -0.09 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 14 7 -0.01 0.01 0.13 -0.00 0.00 -0.01 -0.00 0.00 0.01 15 6 -0.09 0.00 0.05 0.01 0.00 -0.00 -0.00 0.00 0.00 16 6 0.29 0.01 0.00 -0.04 -0.00 -0.02 -0.00 0.00 -0.01 17 6 -0.01 -0.03 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 18 6 0.03 -0.01 0.01 -0.02 0.00 -0.03 0.00 -0.00 -0.00 19 6 0.02 -0.01 0.02 0.05 -0.00 0.07 0.00 -0.00 0.00 20 6 -0.02 0.06 -0.05 -0.06 -0.00 -0.08 -0.00 0.00 -0.00 21 6 -0.02 0.03 0.07 0.05 -0.00 0.06 0.00 0.00 0.00 22 6 -0.06 -0.05 0.04 -0.02 0.00 -0.04 -0.00 -0.00 -0.00 23 1 -0.02 -0.08 0.08 0.16 0.01 0.22 0.00 -0.00 0.01 24 1 -0.19 0.10 -0.20 -0.28 0.00 -0.41 -0.01 0.00 -0.01 25 1 0.27 0.08 0.20 0.31 -0.02 0.47 0.01 0.00 0.01 26 1 -0.07 -0.04 -0.18 -0.29 0.01 -0.40 -0.01 -0.00 -0.01 27 1 -0.02 0.02 -0.09 0.15 0.00 0.22 0.01 0.00 0.01 28 7 -0.04 0.03 -0.05 0.01 -0.00 0.01 -0.00 -0.00 0.00 29 6 0.02 -0.01 0.07 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 30 6 -0.01 -0.03 0.02 0.00 0.00 -0.00 0.01 0.01 -0.01 31 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.03 -0.02 0.01 32 6 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.06 0.05 -0.01 33 6 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.07 -0.06 0.02 34 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.07 0.05 -0.02 35 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 36 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.22 0.17 -0.06 37 1 -0.03 -0.05 0.03 0.02 0.02 -0.01 -0.40 -0.31 0.11 38 1 0.07 0.07 0.04 -0.03 -0.03 0.00 0.44 0.34 -0.13 39 1 -0.07 0.01 0.00 0.03 0.01 -0.01 -0.36 -0.30 0.10 40 1 -0.01 -0.03 -0.02 -0.01 -0.00 0.01 0.19 0.15 -0.04 41 1 0.13 -0.17 -0.05 -0.02 0.03 0.01 -0.04 0.01 0.03 42 1 -0.19 -0.06 0.06 0.03 0.01 -0.01 0.04 -0.00 -0.01 43 6 -0.15 -0.02 -0.11 0.02 0.00 0.02 0.01 0.00 0.01 44 6 -0.10 -0.07 -0.02 0.02 0.01 0.00 0.01 0.01 0.00 45 6 -0.06 0.02 0.06 0.02 -0.00 -0.01 0.01 -0.00 -0.01 46 6 0.03 0.08 0.10 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 47 6 0.06 -0.01 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.00 48 6 0.07 -0.01 -0.07 -0.01 -0.00 0.01 -0.01 -0.00 0.01 49 6 -0.01 -0.01 -0.06 0.00 0.01 0.02 0.00 0.00 0.01 50 1 0.03 -0.08 -0.04 0.00 0.01 0.02 0.00 -0.00 0.01 51 1 0.10 -0.09 -0.04 -0.02 0.03 0.00 -0.01 0.02 -0.00 52 1 0.04 0.15 -0.10 -0.01 -0.04 0.02 -0.01 -0.02 0.01 53 1 0.10 -0.04 0.16 -0.02 0.02 -0.03 -0.01 0.01 -0.02 54 1 -0.06 0.00 0.07 0.02 -0.01 -0.01 0.01 -0.01 -0.01 55 8 0.04 0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 0.30 -0.04 -0.02 -0.04 -0.00 -0.01 0.01 0.01 -0.01 57 8 -0.06 0.02 -0.06 0.01 -0.00 0.01 0.00 -0.00 -0.00 58 1 0.02 0.07 0.10 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 79 80 81 A A A Frequencies -- 1014.0454 1018.8955 1019.2501 Red. masses -- 1.3510 5.6970 6.1814 Frc consts -- 0.8185 3.4846 3.7835 IR Inten -- 0.2286 4.7132 0.1776 Atom AN X Y Z X Y Z X Y Z 1 6 -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 -0.00 -0.00 0.00 3 1 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 5 1 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.01 -0.01 -0.00 6 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.01 8 1 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 0.00 0.01 9 1 -0.00 0.00 -0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.01 10 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 11 1 0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 12 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 13 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 14 7 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 16 6 -0.01 -0.00 -0.00 -0.07 -0.01 -0.03 -0.03 -0.01 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 -0.00 0.01 18 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 0.02 19 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.00 20 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.04 -0.01 21 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.01 -0.02 0.02 0.03 -0.02 23 1 0.01 0.00 0.01 0.05 0.02 0.04 0.04 0.03 -0.00 24 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.04 -0.01 -0.00 -0.02 25 1 0.00 -0.00 0.01 0.00 -0.02 0.04 0.00 -0.05 0.01 26 1 -0.01 0.00 -0.01 -0.03 0.01 -0.03 -0.01 0.01 -0.01 27 1 0.01 -0.00 0.01 0.03 -0.00 0.06 -0.02 0.01 0.04 28 7 0.00 -0.00 0.01 0.02 -0.00 0.03 0.02 0.00 0.01 29 6 -0.00 -0.00 -0.01 -0.01 -0.02 -0.03 -0.03 0.03 0.00 30 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.03 0.06 0.09 0.08 -0.22 -0.29 32 6 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.02 33 6 -0.00 -0.00 -0.00 0.06 -0.08 0.00 -0.25 0.30 -0.03 34 6 0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.02 -0.02 35 6 -0.00 -0.00 0.00 -0.05 0.02 -0.07 0.16 -0.09 0.32 36 1 0.01 0.00 -0.00 0.00 0.04 -0.10 0.17 -0.06 0.34 37 1 -0.01 -0.00 -0.00 -0.05 0.01 -0.01 0.02 -0.07 0.03 38 1 0.01 0.00 -0.01 0.08 -0.08 -0.03 -0.23 0.33 -0.03 39 1 -0.00 -0.01 0.00 -0.01 -0.03 0.01 0.00 -0.05 -0.00 40 1 0.00 0.01 -0.00 0.00 0.09 0.08 0.12 -0.21 -0.31 41 1 -0.01 0.01 0.00 -0.07 0.08 0.03 -0.02 0.05 -0.03 42 1 0.01 0.00 -0.00 0.10 0.01 -0.02 -0.02 -0.01 0.02 43 6 0.01 -0.00 0.00 0.07 0.01 0.04 0.02 0.00 0.01 44 6 0.01 0.01 -0.00 0.03 0.03 0.00 0.01 0.01 0.00 45 6 0.03 -0.03 -0.00 -0.25 0.03 0.23 -0.07 0.01 0.06 46 6 -0.02 0.06 -0.05 -0.02 -0.00 -0.06 -0.01 -0.00 -0.02 47 6 -0.01 -0.10 0.04 0.34 0.09 0.09 0.10 0.03 0.03 48 6 -0.02 0.08 -0.03 -0.04 0.02 0.02 -0.01 0.01 0.01 49 6 0.01 -0.02 0.04 -0.07 -0.18 -0.29 -0.02 -0.05 -0.08 50 1 -0.03 0.26 -0.10 -0.10 -0.08 -0.36 -0.03 -0.02 -0.10 51 1 0.09 -0.44 0.25 -0.04 -0.10 0.04 -0.01 -0.03 0.01 52 1 -0.14 0.50 -0.26 0.32 0.24 0.03 0.09 0.07 0.01 53 1 0.09 -0.42 0.20 -0.05 -0.16 0.05 -0.02 -0.05 0.01 54 1 -0.01 0.21 -0.10 -0.28 0.15 0.18 -0.08 0.04 0.05 55 8 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 56 1 -0.01 0.00 -0.00 -0.06 0.00 -0.03 -0.03 -0.01 -0.01 57 8 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 58 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 82 83 84 A A A Frequencies -- 1021.0003 1047.4035 1048.2010 Red. masses -- 6.0223 2.2573 2.2038 Frc consts -- 3.6988 1.4591 1.4266 IR Inten -- 0.9639 14.1154 7.8193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 1 0.04 -0.01 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 4 1 -0.01 0.08 -0.02 0.00 0.01 0.00 -0.00 0.02 -0.00 5 1 0.05 -0.07 -0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 6 6 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 7 1 -0.00 0.00 0.03 -0.00 0.00 0.02 -0.00 -0.00 0.02 8 1 -0.00 0.01 0.02 -0.00 0.01 0.02 -0.00 0.00 0.02 9 1 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 10 6 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 11 1 0.08 0.05 -0.02 0.02 0.01 -0.00 0.02 0.01 -0.00 12 1 -0.05 -0.07 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 13 1 0.05 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 14 7 0.02 -0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.08 0.03 0.04 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 17 6 0.00 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 0.01 18 6 0.29 -0.13 -0.22 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 19 6 -0.03 -0.03 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.06 0.36 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.05 -0.03 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.23 -0.24 0.16 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.30 -0.18 0.17 0.01 0.00 0.01 0.00 0.01 0.01 24 1 0.06 -0.06 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 25 1 -0.10 0.37 0.06 -0.01 -0.00 0.01 -0.01 -0.00 0.01 26 1 -0.04 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.01 0.00 27 1 0.36 -0.09 -0.18 0.01 -0.01 0.01 0.01 -0.01 0.01 28 7 0.00 -0.01 0.00 0.02 -0.00 0.02 0.02 0.01 0.01 29 6 0.01 0.02 -0.00 0.01 -0.02 -0.01 -0.03 -0.00 -0.01 30 6 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.02 -0.00 -0.01 31 6 0.01 -0.02 -0.03 -0.03 0.01 -0.06 0.02 -0.00 0.07 32 6 -0.00 -0.00 0.00 0.04 0.01 0.15 -0.02 -0.01 -0.12 33 6 -0.02 0.03 -0.00 0.06 -0.07 0.01 -0.05 0.06 -0.01 34 6 0.00 -0.01 -0.00 -0.01 -0.04 -0.14 0.00 0.04 0.13 35 6 0.02 -0.00 0.02 -0.01 0.04 0.07 0.01 -0.04 -0.05 36 1 -0.00 -0.02 0.03 -0.14 0.23 0.18 0.15 -0.20 -0.15 37 1 0.02 -0.00 -0.00 -0.18 0.13 -0.31 0.14 -0.10 0.26 38 1 -0.03 0.02 0.01 0.06 -0.08 0.00 -0.06 0.06 -0.04 39 1 0.01 0.01 0.00 -0.11 0.22 0.28 0.11 -0.21 -0.24 40 1 -0.00 -0.03 -0.03 -0.16 0.17 -0.21 0.15 -0.11 0.18 41 1 0.02 0.01 -0.02 -0.01 0.03 0.00 -0.06 0.07 0.01 42 1 -0.02 0.01 -0.00 0.05 -0.04 0.01 0.04 0.01 -0.00 43 6 0.02 0.01 0.01 0.02 0.01 0.01 0.03 0.00 0.02 44 6 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 45 6 -0.01 -0.00 0.01 -0.00 -0.03 -0.06 0.00 -0.04 -0.07 46 6 -0.00 -0.01 -0.02 -0.03 0.05 0.11 -0.03 0.06 0.12 47 6 0.01 0.00 0.01 0.07 0.02 0.02 0.08 0.03 0.02 48 6 -0.01 0.01 0.01 0.05 -0.04 -0.10 0.06 -0.05 -0.12 49 6 -0.00 -0.01 -0.01 -0.04 0.01 0.05 -0.05 0.01 0.06 50 1 -0.01 0.01 -0.02 -0.27 0.01 0.10 -0.32 0.02 0.11 51 1 -0.01 -0.01 0.02 -0.10 -0.16 -0.25 -0.12 -0.19 -0.29 52 1 0.01 0.02 0.00 0.08 0.03 0.02 0.08 0.04 0.03 53 1 -0.01 -0.02 -0.01 -0.26 0.02 0.19 -0.32 0.01 0.21 54 1 -0.01 0.02 0.00 -0.15 -0.10 -0.22 -0.17 -0.11 -0.25 55 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 56 1 -0.11 0.06 0.05 -0.01 0.02 -0.01 -0.03 0.00 -0.01 57 8 0.02 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 58 1 0.02 -0.01 -0.06 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 85 86 87 A A A Frequencies -- 1050.5521 1052.8323 1068.7595 Red. masses -- 2.2511 1.3908 1.5111 Frc consts -- 1.4638 0.9083 1.0170 IR Inten -- 10.7573 0.5766 1.0699 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.06 -0.00 0.03 -0.00 0.03 2 6 0.01 0.00 0.00 0.03 0.02 -0.10 0.08 0.05 -0.01 3 1 -0.00 -0.02 0.00 -0.24 0.33 0.02 -0.10 -0.15 0.06 4 1 -0.00 -0.01 -0.00 0.14 -0.34 0.15 0.01 -0.28 0.02 5 1 -0.02 0.03 -0.01 -0.10 0.13 0.14 -0.22 0.35 -0.05 6 6 -0.01 0.01 -0.00 -0.01 -0.08 0.01 -0.11 0.02 0.02 7 1 -0.01 -0.00 -0.03 0.15 0.06 0.27 0.06 0.01 -0.28 8 1 0.01 -0.01 -0.01 -0.13 0.08 -0.25 0.02 -0.07 -0.31 9 1 0.01 -0.01 0.02 0.01 0.11 -0.03 0.23 -0.01 0.38 10 6 0.01 -0.01 -0.01 -0.02 0.05 0.09 0.05 -0.07 0.01 11 1 -0.04 -0.03 0.01 0.17 0.07 -0.15 -0.33 -0.23 -0.02 12 1 0.03 0.05 0.01 -0.27 -0.30 -0.10 0.09 0.23 -0.03 13 1 -0.03 0.00 0.01 0.35 0.19 -0.06 -0.00 0.19 0.02 14 7 -0.01 -0.00 0.01 0.01 0.03 0.00 -0.06 0.01 -0.05 15 6 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.03 -0.01 -0.03 16 6 0.02 -0.04 -0.01 0.00 -0.00 0.00 -0.03 0.01 0.01 17 6 -0.01 0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 18 6 0.06 0.06 -0.03 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 -0.15 -0.06 0.10 -0.01 -0.00 0.00 0.01 0.00 -0.00 20 6 0.02 -0.13 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.00 21 6 0.16 0.02 -0.11 0.01 0.00 -0.00 0.00 -0.01 -0.00 22 6 -0.07 0.03 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 23 1 -0.25 0.29 0.17 -0.01 0.01 0.01 0.01 0.00 -0.00 24 1 0.27 0.39 -0.18 0.01 0.01 -0.01 -0.01 -0.05 0.01 25 1 0.01 -0.15 -0.02 -0.00 -0.01 0.00 -0.03 0.00 0.02 26 1 -0.36 0.23 0.26 -0.01 0.01 0.01 0.01 -0.00 -0.01 27 1 0.13 0.37 -0.10 0.00 0.01 -0.00 0.00 -0.04 0.01 28 7 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 29 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 39 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 41 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 42 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 43 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 44 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 45 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 47 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 48 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 49 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 50 1 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.01 51 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 52 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 53 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 54 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 55 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 56 1 0.04 -0.06 -0.02 0.00 -0.00 -0.00 -0.06 0.02 0.02 57 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.03 58 1 -0.01 -0.00 0.01 0.01 0.04 -0.01 -0.07 0.00 -0.06 88 89 90 A A A Frequencies -- 1101.2755 1105.0781 1107.8117 Red. masses -- 1.6102 1.6098 1.6450 Frc consts -- 1.1506 1.1583 1.1894 IR Inten -- 20.8261 15.9802 10.5958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 4 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 8 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 13 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 14 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 16 6 0.01 0.00 0.01 0.00 0.00 -0.00 -0.03 -0.01 0.02 17 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.05 0.02 -0.02 18 6 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.05 0.10 0.03 19 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.04 -0.07 0.03 20 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.07 0.02 -0.05 21 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.04 0.04 22 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.12 0.01 23 1 0.02 -0.04 -0.02 0.02 -0.04 -0.02 0.18 -0.41 -0.13 24 1 -0.00 0.02 0.00 -0.00 0.02 0.00 0.00 0.25 0.01 25 1 0.05 0.01 -0.03 0.05 0.01 -0.04 0.48 0.12 -0.34 26 1 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.06 -0.23 -0.05 27 1 -0.00 0.04 -0.00 0.00 0.04 -0.00 0.04 0.45 -0.02 28 7 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.01 29 6 -0.00 -0.01 -0.01 -0.02 -0.02 -0.04 0.01 0.02 -0.00 30 6 0.01 -0.01 0.02 0.02 0.00 0.04 -0.01 0.00 -0.00 31 6 0.02 -0.03 -0.01 0.06 -0.09 -0.02 -0.01 0.01 0.00 32 6 -0.02 0.01 -0.02 -0.05 0.04 -0.06 0.01 -0.01 0.01 33 6 0.00 0.00 0.03 0.01 0.01 0.08 -0.00 -0.00 -0.01 34 6 0.01 -0.01 -0.01 0.03 -0.05 -0.04 -0.00 0.01 0.00 35 6 -0.02 0.02 -0.01 -0.07 0.07 -0.04 0.01 -0.01 0.00 36 1 -0.08 0.11 0.03 -0.25 0.36 0.11 0.03 -0.06 -0.02 37 1 0.04 -0.05 0.02 0.15 -0.17 0.07 -0.02 0.02 -0.01 38 1 0.02 0.03 0.16 0.06 0.09 0.51 -0.01 -0.01 -0.07 39 1 -0.05 0.07 0.01 -0.15 0.21 0.03 0.02 -0.03 -0.00 40 1 0.08 -0.09 0.05 0.28 -0.31 0.18 -0.04 0.04 -0.02 41 1 -0.00 -0.03 0.02 -0.07 -0.01 0.08 0.03 0.00 -0.02 42 1 0.01 0.03 -0.02 0.09 0.08 -0.07 -0.02 -0.00 0.00 43 6 0.01 -0.02 -0.01 0.02 0.01 0.02 0.01 0.01 0.00 44 6 -0.02 0.02 0.05 0.04 0.01 -0.01 0.02 0.00 0.00 45 6 0.11 0.02 -0.02 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 46 6 -0.04 -0.04 -0.06 0.00 0.01 0.01 -0.00 -0.00 -0.00 47 6 -0.03 0.03 0.07 0.02 -0.01 -0.02 0.01 -0.00 -0.00 48 6 0.07 -0.00 -0.04 -0.03 -0.00 0.01 -0.01 -0.00 0.00 49 6 -0.08 -0.05 -0.06 0.03 0.01 0.02 0.00 0.00 0.01 50 1 -0.45 -0.06 0.02 0.10 0.02 0.00 0.00 -0.00 0.01 51 1 0.22 0.09 0.10 -0.11 -0.05 -0.05 -0.03 -0.01 -0.02 52 1 -0.17 0.20 0.46 0.06 -0.06 -0.14 0.01 -0.01 -0.03 53 1 -0.27 -0.05 -0.01 0.04 0.00 0.01 -0.00 -0.00 0.00 54 1 0.37 0.16 0.24 -0.15 -0.07 -0.11 -0.04 -0.02 -0.03 55 8 0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 56 1 -0.02 -0.01 0.01 -0.02 -0.01 -0.00 -0.09 0.06 0.05 57 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 58 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.05 91 92 93 A A A Frequencies -- 1147.9290 1175.7668 1178.6246 Red. masses -- 4.3658 2.7269 1.1467 Frc consts -- 3.3896 2.2211 0.9386 IR Inten -- 39.6197 41.2497 0.7502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 3 1 0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 4 1 -0.00 0.01 -0.00 0.00 -0.03 0.00 0.00 -0.00 0.00 5 1 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 6 6 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 8 1 0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 9 1 0.02 0.00 0.04 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 12 1 -0.01 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 13 1 0.02 0.02 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 14 7 0.00 -0.00 -0.06 -0.01 0.00 0.02 -0.00 0.00 0.00 15 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 16 6 -0.13 -0.06 -0.00 -0.05 -0.03 -0.05 -0.01 -0.01 -0.00 17 6 0.01 -0.06 -0.02 -0.00 0.05 0.04 -0.00 0.01 0.00 18 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.00 0.02 0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.00 20 6 0.01 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.00 0.01 21 6 -0.01 0.02 0.01 0.02 0.01 -0.01 0.00 0.01 -0.00 22 6 -0.00 -0.02 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 23 1 0.01 -0.04 -0.00 0.10 -0.12 -0.05 0.03 -0.05 -0.02 24 1 0.02 0.14 -0.02 0.05 0.11 -0.03 0.03 0.09 -0.02 25 1 0.06 0.00 -0.04 -0.17 -0.03 0.12 -0.11 -0.02 0.07 26 1 -0.04 0.08 0.03 0.09 -0.16 -0.06 0.05 -0.08 -0.04 27 1 0.03 0.11 -0.02 0.02 0.00 0.02 0.01 0.02 -0.00 28 7 0.26 0.24 -0.07 0.01 -0.15 0.17 0.00 -0.01 0.02 29 6 -0.11 -0.16 0.09 0.03 0.06 -0.08 0.01 -0.00 -0.01 30 6 0.05 0.02 -0.03 -0.03 0.05 -0.04 -0.01 0.02 -0.00 31 6 -0.00 -0.02 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.01 32 6 -0.01 0.01 -0.00 0.00 0.00 0.01 0.03 -0.04 -0.02 33 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.02 0.07 34 6 -0.00 0.00 0.00 0.03 -0.04 0.00 -0.03 0.02 -0.03 35 6 -0.01 0.00 0.01 -0.03 0.03 0.01 0.00 -0.01 -0.01 36 1 0.00 0.10 0.03 -0.10 0.15 0.07 0.08 -0.12 -0.07 37 1 -0.04 0.04 -0.03 0.19 -0.18 0.14 -0.26 0.25 -0.24 38 1 0.01 -0.00 0.05 -0.02 -0.02 -0.09 0.08 0.13 0.65 39 1 -0.04 0.06 0.02 0.01 0.00 0.01 0.25 -0.39 -0.21 40 1 0.11 -0.00 0.04 0.11 -0.11 0.12 -0.08 0.08 -0.08 41 1 -0.25 0.31 -0.01 -0.06 0.35 -0.13 -0.01 0.02 -0.00 42 1 0.15 -0.25 0.16 0.12 -0.25 0.07 0.03 -0.02 0.00 43 6 -0.03 -0.02 -0.04 0.00 0.03 -0.02 0.00 0.00 -0.00 44 6 -0.20 -0.06 -0.05 -0.17 -0.08 -0.04 -0.02 -0.01 -0.00 45 6 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 46 6 0.04 0.03 0.05 0.03 0.03 0.05 0.00 0.00 0.00 47 6 -0.03 -0.01 -0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 48 6 0.07 0.00 -0.02 0.07 0.01 -0.01 0.01 0.00 -0.00 49 6 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 0.24 0.02 -0.09 0.13 -0.01 -0.04 0.02 -0.00 -0.00 51 1 0.19 0.08 0.09 0.23 0.11 0.13 0.02 0.01 0.01 52 1 -0.03 -0.02 -0.03 0.01 -0.05 -0.10 0.00 -0.00 -0.01 53 1 0.22 0.06 0.00 0.13 0.04 0.02 0.01 0.00 0.00 54 1 0.14 0.10 0.17 0.14 0.09 0.18 0.01 0.01 0.02 55 8 0.02 -0.01 0.05 0.03 0.05 -0.07 0.00 0.00 -0.01 56 1 -0.33 -0.10 0.03 0.29 0.23 -0.02 0.03 0.01 -0.01 57 8 0.02 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 58 1 0.03 -0.01 -0.12 -0.02 -0.01 0.03 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1179.5084 1180.8010 1197.6151 Red. masses -- 1.1882 1.1453 2.5332 Frc consts -- 0.9740 0.9408 2.1407 IR Inten -- 2.1202 0.5914 5.5238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 3 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 4 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 0.01 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 8 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.04 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 13 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 14 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 16 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.13 0.01 17 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.11 0.28 0.03 18 6 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.06 -0.00 19 6 -0.02 0.05 0.02 -0.00 0.00 0.00 -0.02 -0.10 0.02 20 6 0.05 0.01 -0.04 0.01 0.00 -0.00 -0.01 0.03 0.00 21 6 -0.02 -0.05 0.01 -0.00 -0.01 0.00 0.06 -0.07 -0.04 22 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 0.03 -0.00 23 1 -0.12 0.18 0.10 -0.01 0.01 0.01 0.14 -0.15 -0.11 24 1 -0.13 -0.45 0.08 -0.01 -0.05 0.01 -0.07 -0.53 0.03 25 1 0.50 0.11 -0.35 0.05 0.01 -0.03 0.15 0.07 -0.10 26 1 -0.25 0.37 0.18 -0.02 0.03 0.02 0.05 -0.22 -0.05 27 1 -0.03 -0.13 0.03 -0.00 -0.02 0.01 -0.07 -0.17 0.03 28 7 -0.00 -0.03 0.03 0.00 -0.01 0.02 0.02 0.04 -0.02 29 6 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.01 30 6 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 32 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 33 6 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.00 35 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 36 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.07 -0.11 -0.06 37 1 -0.03 0.03 -0.03 0.01 -0.01 0.00 -0.11 0.10 -0.09 38 1 0.01 0.03 0.13 0.00 0.00 0.02 -0.00 -0.00 -0.01 39 1 0.06 -0.09 -0.05 0.01 -0.02 -0.01 -0.08 0.13 0.06 40 1 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.06 -0.06 0.05 41 1 -0.01 0.06 -0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.01 42 1 0.02 -0.04 0.01 0.01 -0.03 0.01 -0.01 0.03 0.00 43 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 44 6 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 45 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 46 6 -0.00 0.00 0.01 0.05 0.01 -0.01 0.00 0.00 0.00 47 6 -0.00 -0.01 -0.01 -0.03 0.03 0.06 -0.00 -0.00 -0.00 48 6 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 -0.00 -0.00 49 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 50 1 0.01 -0.00 -0.00 0.16 0.01 -0.05 0.03 0.00 -0.01 51 1 0.07 0.04 0.05 -0.28 -0.20 -0.28 0.00 0.00 -0.00 52 1 0.02 -0.03 -0.08 -0.21 0.25 0.58 0.00 -0.00 -0.01 53 1 -0.03 0.00 0.02 0.50 0.04 -0.13 0.00 0.00 0.00 54 1 0.04 0.02 0.04 -0.11 -0.06 -0.11 0.01 0.01 0.01 55 8 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 56 1 0.02 0.10 0.02 0.02 0.03 0.00 0.17 -0.50 -0.16 57 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 58 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.08 97 98 99 A A A Frequencies -- 1199.6448 1202.2242 1208.4498 Red. masses -- 1.1423 1.1824 1.1537 Frc consts -- 0.9686 1.0069 0.9927 IR Inten -- 4.3434 0.7178 3.7722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 4 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 8 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 14 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 17 6 0.00 -0.01 0.00 -0.01 0.03 0.00 0.02 -0.03 -0.01 18 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.06 -0.01 19 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.03 -0.02 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 21 6 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.04 0.01 22 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.02 23 1 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.28 0.40 0.21 24 1 -0.00 -0.00 0.00 -0.01 -0.07 0.00 -0.12 -0.39 0.08 25 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 -0.02 0.02 26 1 0.01 -0.01 -0.01 0.02 -0.04 -0.01 0.27 -0.38 -0.19 27 1 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.13 0.50 -0.09 28 7 -0.00 -0.01 0.00 0.01 0.02 -0.02 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 30 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 31 6 0.00 -0.00 0.00 -0.04 0.03 -0.03 0.00 -0.00 0.00 32 6 -0.00 0.00 0.00 0.02 -0.04 -0.02 -0.00 0.00 -0.00 33 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 34 6 -0.00 0.00 -0.00 0.03 -0.03 0.03 -0.00 0.00 0.00 35 6 0.00 -0.00 -0.00 -0.03 0.04 0.02 0.00 -0.00 -0.00 36 1 0.03 -0.04 -0.02 -0.25 0.38 0.21 0.00 0.00 0.00 37 1 -0.02 0.02 -0.02 0.30 -0.28 0.27 -0.02 0.02 -0.01 38 1 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 39 1 -0.02 0.03 0.02 0.23 -0.36 -0.20 -0.01 0.02 0.00 40 1 0.03 -0.03 0.03 -0.29 0.29 -0.27 -0.00 0.00 -0.00 41 1 0.01 -0.01 0.00 0.00 -0.03 0.02 -0.01 0.01 -0.00 42 1 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.02 -0.01 43 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 45 6 0.03 0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 6 -0.05 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 47 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 6 -0.03 -0.02 -0.04 -0.01 -0.00 -0.00 0.01 0.00 -0.00 49 6 0.06 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 50 1 0.49 0.03 -0.12 0.04 0.00 -0.01 -0.01 0.00 -0.00 51 1 -0.32 -0.22 -0.31 -0.04 -0.02 -0.03 0.02 0.01 0.02 52 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 53 1 -0.44 -0.03 0.12 -0.06 -0.01 0.01 0.03 0.00 -0.00 54 1 0.33 0.21 0.32 0.02 0.01 0.02 -0.00 -0.00 -0.00 55 8 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 56 1 -0.00 0.01 0.00 -0.00 -0.09 -0.02 -0.03 0.06 0.02 57 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 58 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 100 101 102 A A A Frequencies -- 1220.5058 1237.2827 1244.8503 Red. masses -- 3.2116 2.4656 2.7381 Frc consts -- 2.8187 2.2239 2.5000 IR Inten -- 9.8543 108.2363 26.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 -0.00 0.22 0.06 0.33 0.05 2 6 -0.00 -0.00 -0.00 0.07 0.01 -0.09 -0.04 -0.09 -0.03 3 1 -0.00 0.00 -0.00 -0.26 0.09 0.06 0.07 0.14 -0.06 4 1 0.00 0.00 0.00 0.13 -0.34 0.12 0.16 -0.00 0.15 5 1 0.00 -0.00 0.00 -0.13 0.17 0.19 0.16 -0.31 0.17 6 6 -0.00 -0.00 -0.00 0.09 0.00 -0.07 -0.02 -0.13 -0.01 7 1 -0.00 0.00 -0.00 -0.20 -0.07 0.12 0.25 0.08 0.30 8 1 -0.00 0.00 -0.00 -0.07 0.10 0.22 -0.25 0.16 -0.31 9 1 -0.00 0.00 -0.00 -0.20 -0.04 -0.35 0.02 0.30 -0.09 10 6 -0.00 0.00 -0.00 0.06 -0.01 -0.09 -0.00 -0.10 -0.01 11 1 0.00 0.00 0.00 -0.07 0.02 0.22 -0.28 -0.20 0.01 12 1 0.00 -0.00 0.00 0.27 0.24 0.10 -0.02 0.09 -0.07 13 1 -0.00 -0.00 0.00 -0.24 -0.02 0.05 -0.15 0.07 0.05 14 7 0.00 -0.00 -0.01 0.04 -0.01 -0.04 -0.00 -0.03 -0.01 15 6 -0.00 -0.00 0.00 0.02 -0.01 -0.00 0.01 0.01 0.00 16 6 0.01 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 17 6 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 18 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 19 6 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 -0.03 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.00 0.00 24 1 -0.02 -0.07 0.01 0.01 0.03 -0.00 0.00 0.01 -0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 26 1 0.03 -0.04 -0.02 -0.02 0.04 0.02 -0.00 0.01 0.00 27 1 0.01 0.05 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 0.01 28 7 0.01 0.04 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.11 -0.13 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.25 0.26 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 6 0.06 -0.05 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 6 -0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 6 0.05 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.03 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 0.16 -0.28 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.24 -0.28 0.10 -0.00 0.00 0.00 -0.00 0.00 -0.00 38 1 -0.02 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.15 -0.18 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.28 -0.27 0.29 -0.00 0.01 -0.01 -0.00 0.00 0.00 41 1 0.15 -0.27 0.07 -0.00 0.00 0.00 -0.00 0.01 -0.00 42 1 0.15 -0.24 0.07 -0.00 0.01 -0.00 -0.00 -0.01 0.00 43 6 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 44 6 0.04 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 1 -0.08 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 51 1 0.00 0.01 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 52 1 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.04 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 54 1 -0.04 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 8 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 56 1 -0.06 -0.08 -0.00 0.01 0.00 0.01 -0.04 0.07 0.03 57 8 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 58 1 0.01 0.00 -0.02 0.08 -0.01 -0.11 0.00 -0.04 -0.03 103 104 105 A A A Frequencies -- 1249.5062 1267.9870 1271.5264 Red. masses -- 2.4660 1.9510 1.8345 Frc consts -- 2.2684 1.8481 1.7475 IR Inten -- 3.5340 102.5896 36.4112 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.07 0.17 0.08 -0.01 0.07 -0.08 0.01 -0.06 2 6 -0.07 0.00 -0.06 -0.02 -0.00 -0.03 0.02 0.00 0.02 3 1 -0.02 0.30 -0.06 -0.01 0.12 -0.02 0.00 -0.11 0.02 4 1 0.10 0.13 0.10 0.05 0.04 0.05 -0.04 -0.04 -0.04 5 1 0.05 -0.12 0.13 0.02 -0.04 0.06 -0.02 0.04 -0.05 6 6 -0.06 0.03 -0.03 -0.02 0.00 -0.02 0.02 -0.00 0.01 7 1 -0.01 -0.00 -0.23 0.00 -0.00 -0.07 -0.01 -0.00 0.07 8 1 0.04 -0.06 -0.15 0.00 -0.01 -0.07 -0.00 0.01 0.07 9 1 -0.00 -0.04 0.03 -0.01 -0.00 -0.01 0.00 -0.00 0.00 10 6 -0.06 0.04 -0.06 -0.02 0.01 -0.03 0.02 -0.01 0.02 11 1 0.16 0.16 0.12 0.03 0.04 0.05 -0.03 -0.04 -0.04 12 1 0.06 -0.16 0.14 0.03 -0.04 0.05 -0.02 0.05 -0.04 13 1 -0.12 -0.30 -0.02 -0.06 -0.11 -0.00 0.05 0.10 0.00 14 7 -0.06 0.01 -0.08 -0.03 0.01 0.03 0.03 -0.01 -0.02 15 6 -0.05 0.03 0.06 0.02 -0.03 -0.05 -0.01 0.05 0.04 16 6 0.06 -0.07 -0.04 -0.06 0.08 0.01 0.05 -0.11 -0.04 17 6 0.03 0.06 -0.01 -0.04 -0.05 0.02 0.07 0.07 -0.02 18 6 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.03 -0.03 0.01 19 6 -0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.03 0.01 0.02 20 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.02 0.01 -0.01 21 6 0.01 -0.02 -0.00 -0.00 0.03 0.00 -0.00 -0.03 0.00 22 6 -0.02 0.02 0.01 0.02 -0.03 -0.02 -0.03 0.02 0.02 23 1 -0.02 0.03 0.02 0.03 -0.04 -0.03 -0.03 0.04 0.03 24 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.03 0.06 -0.01 25 1 -0.05 -0.01 0.03 0.05 0.01 -0.03 -0.06 -0.01 0.04 26 1 0.03 -0.06 -0.02 -0.04 0.08 0.03 0.05 -0.10 -0.03 27 1 -0.04 -0.14 0.04 0.04 0.11 -0.03 -0.06 -0.20 0.06 28 7 -0.01 -0.00 0.00 -0.00 0.01 0.02 -0.01 0.02 0.02 29 6 0.00 0.01 -0.00 -0.00 -0.02 -0.03 -0.00 -0.02 -0.02 30 6 0.00 -0.01 -0.01 -0.01 0.02 0.09 -0.01 0.01 0.07 31 6 0.00 -0.00 0.00 -0.02 0.01 -0.04 -0.02 0.01 -0.03 32 6 -0.00 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.02 -0.01 33 6 0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 0.01 0.02 34 6 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.01 0.01 -0.02 35 6 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.02 -0.02 36 1 -0.01 0.01 0.01 0.06 -0.11 -0.07 0.05 -0.09 -0.06 37 1 -0.01 0.01 -0.01 0.07 -0.08 0.06 0.05 -0.06 0.04 38 1 0.00 0.00 0.01 -0.01 -0.01 -0.07 -0.01 -0.01 -0.05 39 1 0.00 -0.00 -0.00 -0.05 0.07 0.04 -0.04 0.06 0.03 40 1 0.00 -0.00 0.01 -0.07 0.05 -0.09 -0.06 0.05 -0.07 41 1 -0.01 0.04 -0.01 0.06 -0.40 0.21 0.04 -0.31 0.18 42 1 -0.01 -0.05 0.02 0.01 0.51 -0.26 -0.00 0.39 -0.20 43 6 -0.01 0.01 -0.01 0.09 0.01 0.08 0.06 0.01 0.04 44 6 0.01 0.00 0.00 -0.11 -0.02 -0.01 -0.07 -0.01 0.00 45 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 46 6 -0.00 -0.00 -0.00 0.02 0.02 0.02 0.02 0.01 0.01 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 48 6 -0.00 0.00 0.00 0.03 -0.00 -0.02 0.02 -0.00 -0.01 49 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 50 1 -0.01 -0.00 0.01 0.12 0.02 -0.05 0.08 0.01 -0.03 51 1 -0.01 -0.00 -0.00 0.11 0.05 0.05 0.07 0.03 0.04 52 1 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 53 1 -0.01 -0.00 -0.00 0.09 0.02 0.01 0.05 0.01 0.00 54 1 -0.01 -0.01 -0.01 0.04 0.03 0.04 0.02 0.01 0.02 55 8 -0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 56 1 -0.21 0.26 0.12 0.25 -0.29 -0.17 -0.32 0.50 0.24 57 8 0.05 -0.01 0.04 0.01 0.00 0.01 -0.01 -0.00 -0.01 58 1 0.12 -0.04 -0.48 -0.05 0.01 0.06 0.05 -0.02 -0.06 106 107 108 A A A Frequencies -- 1315.0478 1318.6118 1328.6728 Red. masses -- 4.9953 3.5173 3.6978 Frc consts -- 5.0897 3.6032 3.8462 IR Inten -- 11.1895 33.4217 102.5604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.09 0.03 -0.08 0.02 -0.01 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.03 -0.00 -0.00 -0.00 3 1 0.00 -0.01 0.00 0.02 -0.12 0.02 -0.00 0.02 -0.00 4 1 -0.00 -0.01 -0.00 -0.06 -0.04 -0.05 0.01 0.01 0.00 5 1 0.00 0.00 -0.00 0.02 -0.00 -0.06 -0.01 0.00 0.01 6 6 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.00 0.00 -0.00 7 1 -0.00 0.00 0.01 0.02 0.01 0.06 -0.00 -0.00 -0.02 8 1 -0.00 0.00 0.01 -0.01 0.01 0.06 0.00 -0.00 -0.01 9 1 0.00 0.00 0.00 0.01 0.03 0.03 -0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.02 -0.01 0.03 -0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.01 -0.04 -0.06 0.00 0.01 0.01 12 1 -0.00 0.01 -0.00 -0.05 0.05 -0.07 0.00 -0.01 0.01 13 1 0.00 0.01 0.00 0.05 0.11 0.01 -0.01 -0.02 -0.00 14 7 0.00 -0.00 -0.01 0.01 -0.01 -0.13 -0.01 0.00 0.02 15 6 -0.01 0.00 0.02 -0.17 0.03 0.21 0.02 -0.01 -0.04 16 6 0.02 0.02 -0.00 0.06 0.03 -0.06 -0.04 -0.03 0.01 17 6 -0.01 -0.01 0.00 -0.12 -0.06 0.08 0.01 0.00 0.01 18 6 0.00 0.01 -0.00 0.04 0.09 -0.02 -0.00 -0.01 -0.00 19 6 0.01 -0.00 -0.00 0.07 -0.07 -0.05 -0.00 0.01 0.00 20 6 -0.01 -0.00 0.00 -0.08 -0.02 0.06 0.01 0.00 -0.01 21 6 0.00 0.01 -0.00 0.03 0.11 -0.02 -0.00 -0.01 -0.00 22 6 0.01 -0.01 -0.00 0.06 -0.08 -0.05 -0.01 0.01 0.01 23 1 -0.00 0.00 -0.00 -0.02 0.04 0.01 0.02 -0.03 -0.01 24 1 -0.00 -0.01 0.00 -0.05 -0.16 0.03 -0.00 -0.02 0.00 25 1 0.01 0.00 -0.01 0.10 0.02 -0.07 -0.02 -0.01 0.01 26 1 -0.01 0.01 0.01 -0.09 0.16 0.07 0.00 -0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.02 0.03 -0.01 0.02 0.05 -0.01 28 7 -0.03 -0.01 -0.02 -0.01 -0.01 0.02 0.04 -0.00 0.04 29 6 0.00 0.03 0.01 -0.00 -0.00 -0.02 -0.00 -0.04 -0.02 30 6 -0.01 -0.02 -0.09 0.01 0.01 0.04 0.05 0.05 0.20 31 6 0.03 -0.02 0.03 -0.01 0.01 -0.02 -0.09 0.08 -0.09 32 6 -0.03 0.04 0.03 0.01 -0.02 -0.02 0.07 -0.12 -0.08 33 6 -0.01 -0.01 -0.05 0.00 0.01 0.03 0.02 0.03 0.15 34 6 0.03 -0.03 0.04 -0.02 0.02 -0.02 -0.10 0.10 -0.09 35 6 -0.02 0.04 0.03 0.01 -0.02 -0.01 0.08 -0.12 -0.07 36 1 -0.02 0.04 0.03 0.00 -0.01 -0.01 -0.03 0.06 0.03 37 1 -0.07 0.07 -0.06 0.03 -0.03 0.03 0.16 -0.14 0.13 38 1 0.01 0.01 0.06 -0.00 -0.00 -0.03 -0.03 -0.03 -0.18 39 1 0.06 -0.09 -0.04 -0.03 0.05 0.02 -0.14 0.22 0.10 40 1 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.04 -0.02 0.02 41 1 0.05 -0.06 -0.01 -0.02 0.00 0.03 -0.19 0.53 -0.13 42 1 -0.04 -0.10 0.06 0.01 0.04 -0.03 0.08 -0.16 0.05 43 6 0.05 -0.03 0.01 -0.00 0.02 -0.02 -0.12 -0.02 -0.11 44 6 -0.14 0.11 0.31 0.01 -0.00 -0.00 0.06 0.04 0.09 45 6 -0.11 -0.10 -0.14 0.00 0.00 0.00 -0.02 -0.02 -0.02 46 6 0.21 0.01 -0.06 -0.00 -0.00 -0.00 0.05 -0.01 -0.04 47 6 -0.06 0.07 0.16 0.00 -0.00 -0.00 -0.02 0.02 0.05 48 6 -0.12 -0.10 -0.15 0.00 0.00 0.00 -0.06 -0.03 -0.03 49 6 0.18 -0.00 -0.07 -0.00 0.00 0.00 0.08 0.01 -0.02 50 1 0.22 0.01 -0.10 -0.02 -0.00 0.01 -0.11 -0.02 0.04 51 1 0.33 0.20 0.27 -0.01 -0.00 -0.00 -0.01 0.01 0.02 52 1 0.07 -0.09 -0.20 -0.00 0.00 0.00 0.02 -0.02 -0.05 53 1 -0.40 -0.05 0.10 0.00 -0.00 -0.00 -0.18 -0.03 0.02 54 1 -0.11 -0.08 -0.15 0.00 -0.00 0.00 -0.03 -0.03 -0.04 55 8 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.01 0.00 0.01 56 1 -0.13 -0.10 -0.02 0.21 -0.13 -0.13 0.28 0.22 0.04 57 8 0.00 -0.00 -0.00 0.10 -0.02 0.04 -0.01 0.00 -0.00 58 1 0.02 -0.01 -0.05 0.28 -0.08 -0.68 -0.04 0.02 0.11 109 110 111 A A A Frequencies -- 1331.5252 1351.5427 1358.1322 Red. masses -- 2.5151 1.6734 1.4274 Frc consts -- 2.6272 1.8010 1.5512 IR Inten -- 13.2609 173.1667 21.9519 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.01 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 5 1 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 -0.01 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 8 1 0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 9 1 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 12 1 0.02 -0.02 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 13 1 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 7 -0.00 0.00 0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.08 -0.01 -0.09 -0.02 0.00 0.00 -0.01 0.00 0.00 16 6 0.03 -0.07 -0.01 -0.07 -0.04 0.00 -0.02 -0.01 0.00 17 6 -0.11 -0.03 0.11 0.01 -0.00 0.01 -0.00 -0.00 0.01 18 6 0.03 0.11 -0.03 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 19 6 0.07 -0.09 -0.05 -0.01 0.01 0.00 -0.00 0.00 0.00 20 6 -0.10 -0.02 0.07 0.02 0.00 -0.01 0.01 0.00 -0.00 21 6 0.04 0.12 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 22 6 0.06 -0.09 -0.05 -0.01 0.02 0.01 -0.00 0.01 0.00 23 1 -0.03 0.04 0.03 0.05 -0.05 -0.02 0.02 -0.03 -0.01 24 1 -0.04 -0.18 0.04 -0.00 -0.02 0.00 -0.00 -0.01 0.00 25 1 0.11 0.03 -0.08 -0.03 -0.01 0.02 -0.02 -0.00 0.01 26 1 -0.10 0.16 0.07 -0.00 0.01 0.00 -0.01 0.01 0.00 27 1 0.01 -0.03 0.01 0.04 0.09 -0.01 0.02 0.05 -0.01 28 7 0.01 0.03 -0.01 0.06 0.03 0.03 0.01 0.01 0.00 29 6 -0.01 -0.00 0.00 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 30 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 31 6 0.01 -0.01 0.01 0.05 -0.06 0.03 0.01 -0.01 0.00 32 6 -0.01 0.01 0.01 -0.02 0.03 0.01 -0.00 0.00 -0.00 33 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.08 -0.00 -0.00 -0.01 34 6 0.01 -0.01 0.01 0.03 -0.03 0.02 0.00 -0.00 0.00 35 6 -0.01 0.01 0.00 -0.05 0.06 0.02 -0.00 0.01 0.00 36 1 0.02 -0.02 -0.02 0.15 -0.24 -0.15 0.02 -0.03 -0.02 37 1 -0.01 0.01 -0.01 0.05 -0.06 0.04 0.01 -0.01 0.01 38 1 0.00 0.00 0.02 0.02 0.03 0.17 0.00 0.00 0.02 39 1 0.00 -0.01 -0.00 -0.05 0.07 0.03 -0.01 0.02 0.01 40 1 -0.02 0.01 -0.02 -0.19 0.17 -0.19 -0.03 0.02 -0.03 41 1 0.01 -0.06 0.03 -0.01 -0.16 0.11 0.00 -0.05 0.03 42 1 -0.01 0.02 -0.00 0.00 0.22 -0.11 0.02 -0.00 0.00 43 6 -0.02 -0.01 -0.01 -0.08 0.00 -0.08 -0.02 -0.01 -0.03 44 6 0.01 0.01 0.00 0.05 0.01 0.00 -0.01 0.03 0.07 45 6 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.09 0.04 0.05 46 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.01 -0.01 47 6 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.03 -0.03 -0.08 48 6 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.02 0.00 0.00 49 6 0.00 0.00 -0.00 0.04 0.01 -0.01 -0.09 -0.02 -0.00 50 1 -0.02 -0.00 0.00 -0.21 -0.01 0.06 0.54 0.01 -0.16 51 1 -0.01 -0.00 -0.00 -0.08 -0.04 -0.04 0.18 0.11 0.15 52 1 -0.00 0.00 0.00 0.02 -0.03 -0.06 -0.10 0.11 0.26 53 1 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.30 -0.04 0.06 54 1 -0.01 -0.01 -0.01 0.06 0.04 0.06 -0.36 -0.26 -0.38 55 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 56 1 -0.30 0.68 0.31 0.63 0.32 -0.00 0.18 0.10 0.00 57 8 -0.06 0.01 -0.03 0.02 -0.00 0.01 0.01 -0.00 0.00 58 1 -0.12 0.03 0.30 0.02 -0.00 -0.04 0.00 -0.00 -0.01 112 113 114 A A A Frequencies -- 1366.6111 1369.4721 1392.2486 Red. masses -- 1.3009 1.3456 1.2344 Frc consts -- 1.4314 1.4869 1.4097 IR Inten -- 15.4457 22.6610 17.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 0.01 3 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.07 0.29 0.06 4 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.28 -0.14 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.21 0.19 -0.06 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 7 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.06 8 1 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.08 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 0.04 0.06 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.08 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.42 0.16 0.08 12 1 0.00 0.00 0.01 -0.00 0.00 -0.00 0.23 0.39 0.19 13 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.29 0.34 -0.17 14 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 0.02 0.02 0.01 0.06 0.00 -0.02 -0.00 0.00 -0.00 17 6 0.02 0.01 -0.03 -0.06 -0.01 0.04 -0.00 -0.00 0.00 18 6 0.00 0.04 -0.00 -0.00 -0.07 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 20 6 -0.03 -0.01 0.02 0.06 0.01 -0.04 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 22 6 0.01 -0.03 -0.01 -0.03 0.07 0.02 -0.00 0.00 0.00 23 1 -0.14 0.18 0.09 0.27 -0.36 -0.20 0.00 -0.00 -0.00 24 1 0.03 0.13 -0.02 -0.07 -0.28 0.04 -0.00 -0.00 0.00 25 1 0.10 0.03 -0.07 -0.22 -0.05 0.15 0.00 -0.00 -0.00 26 1 0.06 -0.10 -0.05 -0.14 0.21 0.10 0.00 -0.00 -0.00 27 1 -0.08 -0.25 0.05 0.14 0.47 -0.10 0.00 0.00 0.00 28 7 -0.03 -0.02 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.00 29 6 0.03 -0.05 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 30 6 0.01 0.03 0.06 0.01 0.01 0.03 0.00 -0.00 0.00 31 6 0.03 -0.04 0.02 0.01 -0.02 0.01 0.00 -0.00 0.00 32 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 33 6 -0.01 -0.01 -0.05 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 34 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 35 6 -0.03 0.04 0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 36 1 0.19 -0.29 -0.18 0.09 -0.14 -0.08 0.00 -0.00 -0.00 37 1 0.15 -0.15 0.12 0.08 -0.08 0.06 0.00 -0.00 0.00 38 1 0.03 0.04 0.20 0.01 0.02 0.10 0.00 0.00 0.00 39 1 -0.11 0.17 0.08 -0.06 0.09 0.05 -0.00 0.00 0.00 40 1 -0.22 0.23 -0.23 -0.11 0.11 -0.11 -0.00 0.00 -0.00 41 1 -0.11 0.45 -0.17 -0.04 0.17 -0.05 0.00 -0.02 0.01 42 1 -0.04 0.03 -0.03 -0.01 -0.05 0.02 0.01 -0.01 0.01 43 6 0.01 -0.01 0.02 0.02 0.00 0.02 -0.00 0.00 -0.00 44 6 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 45 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 48 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 49 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 0.05 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 51 1 0.02 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 52 1 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 53 1 -0.02 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 54 1 -0.02 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 55 8 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 56 1 -0.21 -0.21 -0.03 -0.30 -0.01 0.04 0.00 -0.00 -0.00 57 8 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 58 1 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.00 -0.01 -0.00 115 116 117 A A A Frequencies -- 1395.9463 1397.2336 1421.9409 Red. masses -- 1.2820 1.2325 1.2332 Frc consts -- 1.4719 1.4177 1.4691 IR Inten -- 29.1959 21.9329 16.1472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.01 2 6 0.01 -0.01 0.00 0.04 -0.08 0.02 0.03 -0.06 0.01 3 1 -0.02 0.05 0.01 -0.12 0.36 0.09 -0.09 0.26 0.07 4 1 -0.01 0.05 -0.03 -0.07 0.33 -0.22 -0.02 0.26 -0.14 5 1 -0.03 0.03 -0.02 -0.26 0.25 -0.11 -0.20 0.18 -0.03 6 6 0.00 -0.00 0.01 0.04 -0.00 0.08 -0.04 -0.00 -0.10 7 1 -0.01 -0.01 -0.03 -0.09 -0.14 -0.32 0.07 0.15 0.37 8 1 -0.00 0.01 -0.03 -0.04 0.12 -0.35 0.01 -0.10 0.41 9 1 -0.02 0.00 -0.02 -0.27 0.04 -0.26 0.32 -0.03 0.30 10 6 0.00 0.00 0.00 0.04 0.03 0.01 0.05 0.04 -0.00 11 1 -0.01 -0.00 -0.00 -0.15 -0.07 -0.05 -0.23 -0.08 -0.02 12 1 -0.01 -0.01 -0.01 -0.11 -0.12 -0.10 -0.12 -0.22 -0.10 13 1 -0.01 -0.01 0.01 -0.13 -0.12 0.08 -0.17 -0.17 0.09 14 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 16 6 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 0.03 -0.04 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 25 1 -0.03 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 -0.02 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.01 0.05 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 7 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.05 -0.11 0.05 -0.00 0.01 -0.01 -0.00 0.00 -0.00 30 6 -0.00 0.02 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 32 6 -0.02 0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 6 0.03 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 36 1 -0.07 0.12 0.06 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 -0.11 0.10 -0.10 0.01 -0.01 0.01 0.00 -0.00 0.00 38 1 -0.02 -0.03 -0.15 0.00 0.00 0.02 0.00 0.00 0.00 39 1 0.11 -0.16 -0.08 -0.01 0.02 0.01 -0.00 0.00 0.00 40 1 0.12 -0.11 0.09 -0.01 0.01 -0.01 -0.00 0.00 -0.00 41 1 -0.08 0.47 -0.22 0.01 -0.05 0.02 0.00 -0.01 0.00 42 1 -0.20 0.61 -0.29 0.02 -0.07 0.03 0.00 -0.01 0.00 43 6 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 44 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 47 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 48 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 50 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 51 1 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 1 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 56 1 0.11 0.08 0.02 -0.03 -0.01 0.00 0.00 -0.00 -0.00 57 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 58 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 118 119 120 A A A Frequencies -- 1461.6181 1472.0307 1477.7940 Red. masses -- 2.0441 1.0466 2.1197 Frc consts -- 2.5728 1.3362 2.7274 IR Inten -- 216.3559 0.4929 17.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 3 1 0.01 -0.00 -0.01 0.15 -0.21 -0.10 -0.00 0.00 0.00 4 1 0.02 0.02 0.01 0.32 0.28 0.25 -0.00 -0.00 -0.00 5 1 -0.01 0.01 0.01 -0.22 0.16 0.32 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 7 1 -0.00 -0.00 -0.00 -0.09 0.01 0.16 0.01 0.00 0.00 8 1 0.00 -0.00 -0.00 0.10 -0.06 -0.15 0.01 -0.01 0.00 9 1 0.00 -0.00 0.00 -0.06 -0.27 0.02 -0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 -0.00 0.00 11 1 -0.02 -0.00 0.01 0.23 0.01 -0.28 0.01 0.00 0.00 12 1 0.01 -0.02 0.02 -0.16 0.29 -0.27 -0.01 0.00 -0.01 13 1 0.02 -0.01 -0.01 -0.18 -0.08 0.10 -0.01 0.00 0.00 14 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.03 0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 24 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 25 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.03 -0.01 0.02 26 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 28 7 0.11 -0.03 0.17 -0.00 0.00 -0.00 -0.01 0.00 -0.02 29 6 0.00 0.00 -0.06 -0.00 -0.00 0.00 -0.01 0.00 0.01 30 6 0.01 0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.01 31 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 32 6 -0.03 0.04 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 33 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 34 6 0.03 -0.03 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 35 6 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 36 1 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 37 1 -0.08 0.07 -0.09 -0.00 0.00 -0.00 0.02 -0.02 0.02 38 1 -0.02 -0.03 -0.16 -0.00 -0.00 -0.00 0.01 0.01 0.05 39 1 0.06 -0.10 -0.07 0.00 -0.00 -0.00 -0.01 0.02 0.02 40 1 0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.01 -0.00 0.01 41 1 -0.13 -0.14 0.41 0.00 0.00 -0.00 0.05 -0.02 -0.10 42 1 -0.23 0.17 -0.16 0.00 -0.00 0.00 0.08 0.01 0.02 43 6 -0.13 -0.02 -0.08 0.00 -0.00 0.00 0.03 0.03 0.02 44 6 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.04 -0.05 -0.13 45 6 0.00 0.01 0.03 0.00 -0.00 -0.00 -0.10 -0.01 0.03 46 6 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.13 0.04 0.03 47 6 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.04 -0.04 -0.10 48 6 -0.03 -0.00 0.01 0.00 0.00 0.00 -0.13 -0.05 -0.04 49 6 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.05 0.04 0.07 50 1 -0.10 -0.01 0.04 0.00 -0.00 -0.00 -0.11 0.05 0.13 51 1 -0.02 0.01 0.02 -0.00 -0.00 -0.00 0.24 0.22 0.33 52 1 -0.04 0.04 0.09 0.00 -0.00 -0.00 -0.20 0.24 0.55 53 1 -0.15 -0.01 0.04 0.00 0.00 -0.00 -0.38 0.01 0.18 54 1 -0.06 -0.03 -0.03 0.00 0.00 -0.00 0.04 0.09 0.18 55 8 0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 0.01 56 1 -0.56 -0.39 -0.06 0.00 0.00 -0.00 0.05 0.03 0.00 57 8 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 58 1 -0.02 0.01 0.04 -0.00 -0.00 0.01 0.00 -0.00 -0.01 121 122 123 A A A Frequencies -- 1482.1075 1484.2362 1485.7890 Red. masses -- 2.1241 1.0483 1.0465 Frc consts -- 2.7490 1.3606 1.3611 IR Inten -- 16.7144 5.7183 0.9383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 2 6 0.00 0.00 0.00 0.02 0.01 -0.00 0.02 0.01 -0.03 3 1 -0.03 0.01 0.02 -0.23 -0.02 0.10 -0.30 -0.26 0.10 4 1 -0.03 -0.02 -0.03 -0.14 -0.02 -0.16 0.00 0.20 -0.09 5 1 0.02 -0.02 -0.01 0.10 -0.09 0.07 -0.01 -0.02 0.41 6 6 -0.00 -0.00 -0.00 -0.04 0.02 0.01 -0.01 -0.03 0.01 7 1 0.02 0.00 -0.02 0.44 0.22 0.03 0.25 0.02 -0.29 8 1 -0.00 -0.00 0.03 0.37 -0.40 -0.04 -0.06 0.00 0.26 9 1 0.00 0.04 -0.01 -0.23 -0.06 -0.19 0.04 0.44 -0.08 10 6 0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.01 0.02 0.02 11 1 0.02 -0.00 -0.04 0.12 0.08 0.19 -0.02 -0.07 -0.28 12 1 -0.01 0.04 -0.03 -0.14 -0.02 -0.18 0.07 0.13 0.06 13 1 -0.02 -0.02 0.01 -0.24 0.24 0.09 0.14 -0.26 -0.04 14 7 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 15 6 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 16 6 0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.12 -0.02 0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.06 -0.08 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 -0.02 0.14 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.10 -0.03 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.02 -0.14 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.03 0.09 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.15 -0.06 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.17 0.37 -0.12 -0.00 -0.01 0.00 -0.01 -0.01 0.00 25 1 0.51 0.12 -0.35 -0.01 -0.00 0.01 -0.02 -0.00 0.01 26 1 0.27 -0.26 -0.20 -0.01 0.01 0.00 -0.01 0.01 0.01 27 1 0.14 0.17 -0.09 -0.00 -0.00 0.00 -0.00 -0.01 0.00 28 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 38 1 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 39 1 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 40 1 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 41 1 -0.03 0.04 0.06 -0.01 0.01 0.03 0.00 0.00 -0.01 42 1 -0.09 -0.04 -0.00 -0.03 -0.02 -0.00 0.01 -0.01 0.00 43 6 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 44 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 45 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 47 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 49 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 50 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 51 1 0.02 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 52 1 -0.01 0.02 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 1 -0.02 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 54 1 0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 55 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 56 1 -0.03 0.12 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 57 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 58 1 0.02 -0.01 -0.04 0.02 -0.00 -0.03 0.00 -0.01 -0.00 124 125 126 A A A Frequencies -- 1488.7471 1489.7576 1490.8159 Red. masses -- 1.1310 1.8798 1.1671 Frc consts -- 1.4769 2.4581 1.5283 IR Inten -- 27.6595 18.2047 20.2508 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.03 0.01 -0.00 0.02 0.01 -0.00 0.01 2 6 0.01 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 3 1 -0.13 0.17 0.07 -0.09 0.07 0.05 -0.05 0.04 0.03 4 1 -0.24 -0.23 -0.19 -0.12 -0.10 -0.10 -0.07 -0.06 -0.06 5 1 0.18 -0.14 -0.23 0.09 -0.07 -0.09 0.05 -0.04 -0.06 6 6 0.01 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 7 1 -0.14 -0.06 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 8 1 -0.13 0.13 0.04 -0.04 0.03 0.03 -0.01 0.01 0.00 9 1 0.10 0.04 0.07 0.03 0.03 0.02 0.01 -0.00 0.01 10 6 0.00 -0.02 0.03 0.00 -0.01 0.01 0.00 -0.00 0.01 11 1 0.27 0.01 -0.35 0.14 0.01 -0.17 0.07 0.01 -0.08 12 1 -0.16 0.35 -0.28 -0.08 0.17 -0.14 -0.05 0.08 -0.08 13 1 -0.20 -0.14 0.11 -0.10 -0.07 0.05 -0.06 -0.03 0.03 14 7 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 16 6 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 17 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 18 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 20 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 21 6 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 22 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 23 1 -0.01 0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 24 1 -0.01 -0.03 0.01 0.00 0.02 -0.00 0.01 0.02 -0.01 25 1 -0.03 -0.01 0.02 0.01 0.00 -0.01 0.03 0.01 -0.02 26 1 -0.02 0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 27 1 -0.01 -0.02 0.01 0.01 0.01 -0.00 0.01 0.02 -0.01 28 7 -0.01 0.00 -0.02 0.03 -0.01 0.05 0.01 -0.01 0.04 29 6 0.02 0.00 -0.01 -0.00 -0.01 0.02 -0.07 0.00 0.02 30 6 0.00 0.01 0.03 -0.01 -0.03 -0.13 0.01 -0.01 0.03 31 6 0.01 -0.02 -0.01 -0.04 0.07 0.04 0.00 -0.01 -0.01 32 6 -0.02 0.02 -0.01 0.07 -0.09 0.02 -0.02 0.02 0.00 33 6 0.00 0.01 0.03 -0.02 -0.02 -0.11 0.01 -0.00 0.02 34 6 0.02 -0.02 0.00 -0.06 0.08 0.01 0.01 -0.01 -0.01 35 6 -0.01 0.01 -0.01 0.05 -0.05 0.05 -0.01 0.02 -0.00 36 1 0.01 -0.02 -0.03 -0.05 0.11 0.15 0.03 -0.06 -0.04 37 1 -0.05 0.04 -0.06 0.17 -0.14 0.23 -0.01 -0.00 -0.03 38 1 -0.02 -0.02 -0.13 0.06 0.10 0.51 -0.00 -0.02 -0.10 39 1 0.03 -0.05 -0.05 -0.12 0.23 0.21 0.04 -0.07 -0.05 40 1 -0.03 0.02 -0.04 0.10 -0.06 0.17 0.01 0.00 -0.02 41 1 -0.07 0.06 0.15 0.05 -0.10 -0.02 0.23 -0.16 -0.57 42 1 -0.14 -0.13 0.02 -0.06 0.30 -0.12 0.65 0.21 0.05 43 6 0.02 0.01 0.01 -0.04 -0.01 -0.02 -0.04 -0.01 -0.01 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 45 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.00 0.01 46 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 47 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 48 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 49 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 50 1 0.01 0.00 -0.00 -0.04 -0.01 0.00 -0.03 0.00 -0.00 51 1 0.01 0.01 0.01 -0.04 -0.02 -0.03 -0.03 -0.02 -0.02 52 1 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 53 1 0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 54 1 0.01 0.01 0.01 -0.03 -0.02 -0.03 -0.02 -0.01 -0.02 55 8 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 56 1 0.03 0.03 0.01 -0.14 -0.08 -0.01 -0.13 -0.07 -0.00 57 8 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 58 1 0.03 -0.01 -0.07 0.01 -0.00 -0.02 0.00 0.00 -0.01 127 128 129 A A A Frequencies -- 1498.2547 1513.0220 1527.8677 Red. masses -- 1.0530 1.0585 2.1956 Frc consts -- 1.3927 1.4276 3.0198 IR Inten -- 8.5496 25.7559 5.9972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.04 -0.01 -0.03 -0.00 0.00 -0.00 2 6 -0.03 -0.00 0.00 0.02 0.01 -0.02 0.00 -0.00 -0.00 3 1 0.34 0.06 -0.14 -0.32 -0.22 0.11 0.00 -0.00 -0.00 4 1 0.18 -0.03 0.23 -0.07 0.17 -0.15 0.00 0.00 0.00 5 1 -0.12 0.12 -0.16 0.06 -0.08 0.35 -0.00 0.00 0.00 6 6 -0.01 -0.03 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 7 1 0.16 -0.02 -0.31 -0.32 -0.15 0.00 0.00 0.00 0.00 8 1 -0.13 0.08 0.29 -0.23 0.26 -0.04 0.00 -0.00 -0.00 9 1 0.08 0.45 -0.05 0.15 -0.03 0.15 -0.00 -0.00 -0.00 10 6 0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 -0.00 11 1 0.15 0.09 0.18 0.09 0.11 0.34 -0.01 -0.00 0.00 12 1 -0.17 -0.03 -0.21 -0.13 -0.16 -0.12 0.00 -0.00 0.01 13 1 -0.27 0.24 0.11 -0.20 0.34 0.06 0.01 -0.00 -0.00 14 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 15 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 28 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 29 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 34 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 38 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 41 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.03 0.01 42 1 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.06 0.02 43 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.01 0.03 44 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.13 -0.04 -0.04 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.10 46 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.14 -0.00 -0.07 47 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.03 -0.02 48 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.07 0.07 0.11 49 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 -0.02 -0.07 50 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.46 -0.05 0.06 51 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.34 -0.20 -0.26 52 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.03 -0.02 53 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.48 -0.06 0.09 54 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.33 -0.18 -0.23 55 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 56 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.05 0.04 0.01 57 8 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 58 1 0.01 -0.01 -0.02 -0.02 0.00 0.03 0.01 -0.00 -0.02 130 131 132 A A A Frequencies -- 1531.5309 1531.6511 1579.3464 Red. masses -- 2.1083 2.1161 1.9018 Frc consts -- 2.9136 2.9249 2.7949 IR Inten -- 4.2058 29.5142 613.6040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 0.05 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 3 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.05 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.02 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.04 -0.03 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 7 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.00 -0.07 8 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.02 -0.03 12 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.05 -0.04 13 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.05 -0.03 0.02 14 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.02 -0.17 15 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.03 0.14 16 6 0.00 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.01 17 6 -0.02 0.09 0.01 -0.01 0.08 0.01 -0.00 0.00 0.00 18 6 -0.05 -0.06 0.03 -0.04 -0.06 0.03 0.00 -0.01 -0.00 19 6 0.07 -0.06 -0.05 0.06 -0.06 -0.05 -0.00 0.01 0.00 20 6 -0.00 0.08 0.00 -0.00 0.07 0.00 0.00 -0.00 -0.00 21 6 -0.05 -0.09 0.04 -0.05 -0.09 0.03 -0.00 0.01 0.00 22 6 0.07 -0.04 -0.05 0.06 -0.03 -0.04 0.00 -0.01 -0.00 23 1 -0.15 0.29 0.11 -0.14 0.27 0.10 -0.00 0.00 -0.00 24 1 0.06 0.34 -0.04 0.06 0.31 -0.03 -0.00 -0.01 0.00 25 1 -0.03 0.08 0.02 -0.03 0.08 0.02 -0.00 -0.01 0.00 26 1 -0.17 0.28 0.12 -0.15 0.26 0.11 0.01 -0.01 -0.01 27 1 0.05 0.33 -0.03 0.05 0.30 -0.03 0.01 0.01 -0.00 28 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 29 6 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 30 6 0.06 -0.07 0.00 -0.06 0.07 -0.00 0.00 -0.00 -0.00 31 6 -0.03 0.02 -0.06 0.04 -0.03 0.07 0.00 -0.00 0.00 32 6 -0.04 0.07 0.06 0.04 -0.08 -0.07 -0.00 -0.00 -0.00 33 6 0.04 -0.05 0.01 -0.05 0.06 -0.00 0.00 0.00 0.01 34 6 -0.06 0.05 -0.08 0.06 -0.05 0.08 -0.00 -0.00 -0.00 35 6 -0.02 0.04 0.06 0.02 -0.05 -0.07 -0.00 0.00 0.00 36 1 0.17 -0.24 -0.09 -0.18 0.26 0.09 0.00 -0.01 -0.00 37 1 0.21 -0.21 0.15 -0.23 0.23 -0.17 0.00 -0.01 -0.00 38 1 0.05 -0.06 0.00 -0.06 0.07 -0.01 -0.00 -0.00 -0.01 39 1 0.17 -0.24 -0.11 -0.18 0.27 0.12 -0.00 -0.00 -0.00 40 1 0.18 -0.19 0.12 -0.20 0.21 -0.14 -0.00 0.00 -0.00 41 1 -0.04 0.04 0.06 0.04 -0.03 -0.06 -0.01 -0.01 0.04 42 1 -0.09 -0.02 -0.00 0.09 -0.01 0.01 -0.02 -0.05 0.01 43 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.06 0.07 44 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 45 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 46 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 48 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 49 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 50 1 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 0.00 51 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 52 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 53 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 54 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 55 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.04 -0.04 56 1 0.02 -0.01 -0.00 -0.02 -0.03 -0.00 0.14 0.02 -0.03 57 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 58 1 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.42 0.10 0.82 133 134 135 A A A Frequencies -- 1609.7898 1619.5081 1621.2703 Red. masses -- 5.2637 5.2788 5.3588 Frc consts -- 8.0368 8.1573 8.2990 IR Inten -- 96.2304 7.8101 13.9880 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.01 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.02 0.02 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 4 1 -0.02 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 5 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.03 0.01 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 12 1 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.00 0.01 13 1 -0.03 -0.01 0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 14 7 0.01 -0.00 -0.07 -0.00 0.00 0.01 -0.00 0.00 0.02 15 6 0.03 -0.00 0.07 0.00 -0.01 -0.00 -0.01 0.00 -0.03 16 6 0.01 0.01 -0.01 0.03 -0.00 -0.02 -0.01 -0.01 0.01 17 6 0.01 -0.00 -0.01 -0.22 -0.06 0.15 0.04 0.02 -0.02 18 6 -0.00 0.01 0.00 0.13 0.12 -0.09 -0.02 -0.03 0.01 19 6 0.01 -0.01 -0.01 -0.19 0.05 0.13 0.03 0.00 -0.02 20 6 -0.01 0.01 0.01 0.28 0.05 -0.20 -0.05 -0.01 0.03 21 6 0.00 -0.01 -0.00 -0.14 -0.08 0.10 0.03 0.03 -0.02 22 6 -0.01 0.01 0.01 0.16 -0.07 -0.11 -0.02 0.00 0.02 23 1 0.01 -0.01 -0.00 -0.09 0.29 0.07 0.01 -0.05 -0.01 24 1 0.01 0.01 -0.01 -0.09 0.18 0.07 0.01 -0.05 -0.01 25 1 0.01 0.01 -0.01 -0.39 -0.12 0.27 0.07 0.01 -0.05 26 1 -0.01 0.02 0.01 0.02 -0.28 -0.02 0.01 0.04 -0.00 27 1 -0.01 0.01 0.00 0.02 -0.33 -0.02 0.00 0.07 -0.00 28 7 -0.01 -0.03 0.03 0.00 0.01 -0.01 0.01 0.01 -0.00 29 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.03 30 6 0.00 0.01 0.02 -0.01 -0.01 -0.03 -0.04 -0.05 -0.27 31 6 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.08 -0.04 0.18 32 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 0.02 -0.09 -0.18 33 6 -0.00 -0.01 -0.03 0.01 0.01 0.04 0.04 0.06 0.32 34 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.06 0.01 -0.18 35 6 0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.04 0.10 0.16 36 1 -0.02 0.02 0.00 0.02 -0.03 0.00 0.17 -0.22 -0.01 37 1 -0.01 0.02 0.00 0.02 -0.02 -0.00 0.13 -0.18 -0.03 38 1 0.01 0.01 0.04 -0.01 -0.01 -0.06 -0.06 -0.08 -0.44 39 1 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.15 0.18 -0.05 40 1 0.02 -0.02 0.01 -0.03 0.03 -0.01 -0.19 0.22 -0.06 41 1 0.01 0.01 -0.03 0.00 -0.01 0.01 0.04 -0.08 0.03 42 1 0.03 0.05 -0.01 -0.02 0.00 -0.00 -0.13 0.15 -0.06 43 6 0.12 0.19 -0.18 -0.02 -0.03 0.03 -0.05 -0.06 0.07 44 6 0.05 -0.08 -0.17 0.02 -0.01 -0.03 0.03 -0.02 -0.07 45 6 0.03 0.07 0.13 0.00 0.01 0.02 0.01 0.02 0.05 46 6 0.11 -0.04 -0.13 0.02 -0.01 -0.02 0.03 -0.02 -0.04 47 6 -0.10 0.11 0.26 -0.01 0.02 0.04 -0.03 0.03 0.08 48 6 0.03 -0.07 -0.15 0.00 -0.01 -0.02 -0.00 -0.03 -0.05 49 6 -0.14 0.02 0.10 -0.02 0.01 0.02 -0.03 0.01 0.04 50 1 0.28 0.05 0.01 0.04 0.01 0.00 0.08 0.02 0.01 51 1 0.18 0.03 -0.02 0.03 0.01 0.00 0.06 0.02 0.01 52 1 0.14 -0.17 -0.39 0.02 -0.02 -0.06 0.04 -0.05 -0.11 53 1 -0.16 -0.07 -0.08 -0.03 -0.01 -0.01 -0.05 -0.02 -0.03 54 1 -0.21 -0.10 -0.09 -0.04 -0.01 -0.01 -0.07 -0.02 -0.03 55 8 -0.08 -0.11 0.11 0.01 0.02 -0.02 0.03 0.04 -0.04 56 1 -0.04 -0.09 -0.04 -0.03 0.10 0.03 0.01 0.01 0.01 57 8 -0.03 0.01 -0.02 -0.00 0.00 0.00 0.01 -0.00 0.01 58 1 -0.18 0.03 0.38 0.03 -0.01 -0.08 0.05 -0.01 -0.11 136 137 138 A A A Frequencies -- 1624.9768 1636.0358 1638.0076 Red. masses -- 6.7796 5.3582 5.3554 Frc consts -- 10.5475 8.4500 8.4658 IR Inten -- 180.4834 5.9596 48.0164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 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 1 0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 5 1 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.01 13 1 0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 14 7 -0.00 0.00 0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.07 0.01 -0.09 -0.00 0.00 0.00 0.02 -0.00 0.03 16 6 -0.02 -0.03 0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 17 6 0.03 0.04 -0.01 0.00 -0.01 -0.00 0.01 -0.20 -0.01 18 6 -0.02 -0.07 0.01 0.00 0.01 -0.00 0.03 0.29 -0.01 19 6 0.00 0.04 -0.00 0.00 -0.01 -0.00 0.09 -0.24 -0.07 20 6 -0.03 -0.03 0.02 0.00 0.01 0.00 -0.01 0.13 0.01 21 6 0.02 0.06 -0.01 -0.00 -0.01 0.00 -0.02 -0.28 0.01 22 6 -0.00 -0.04 0.00 -0.00 0.01 0.00 -0.10 0.26 0.07 23 1 -0.03 -0.01 0.01 0.01 -0.01 -0.01 0.27 -0.25 -0.19 24 1 -0.02 -0.09 0.01 0.01 0.01 -0.00 0.15 0.29 -0.10 25 1 0.05 -0.02 -0.04 -0.00 0.01 0.00 -0.02 0.15 0.02 26 1 0.04 -0.01 -0.03 -0.01 0.01 0.01 -0.21 0.18 0.15 27 1 0.02 0.10 -0.01 -0.01 -0.02 0.00 -0.15 -0.37 0.10 28 7 0.01 0.04 -0.06 -0.00 -0.00 -0.00 0.00 0.01 -0.01 29 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 0.02 0.01 0.12 0.00 -0.00 0.00 0.00 -0.00 0.01 31 6 -0.04 0.02 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.01 0.03 0.07 0.00 -0.00 0.00 0.00 0.00 0.00 33 6 -0.02 -0.02 -0.13 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 6 0.03 -0.01 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 35 6 0.01 -0.04 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.07 0.09 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.06 0.07 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.02 0.03 0.17 -0.00 0.00 0.00 0.00 0.00 0.01 39 1 0.06 -0.07 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.08 -0.10 0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 41 1 -0.03 -0.00 0.07 0.00 0.01 -0.01 -0.00 -0.01 0.02 42 1 0.01 -0.16 0.05 0.00 -0.01 0.00 -0.01 -0.02 0.00 43 6 -0.18 -0.25 0.30 0.03 0.01 0.01 -0.04 -0.06 0.07 44 6 0.09 -0.04 -0.17 -0.19 -0.07 -0.05 0.02 0.00 -0.02 45 6 0.02 0.06 0.11 0.24 0.12 0.14 -0.01 0.00 0.01 46 6 0.07 -0.04 -0.10 -0.27 -0.06 -0.00 0.02 -0.00 -0.01 47 6 -0.06 0.08 0.18 0.13 0.05 0.04 -0.01 0.01 0.02 48 6 -0.01 -0.06 -0.11 -0.23 -0.11 -0.12 0.01 -0.00 -0.01 49 6 -0.08 0.03 0.09 0.29 0.05 -0.00 -0.02 0.00 0.01 50 1 0.18 0.05 0.02 -0.37 0.02 0.16 0.03 0.01 -0.00 51 1 0.14 0.04 0.01 0.16 0.16 0.26 0.01 -0.00 -0.01 52 1 0.09 -0.10 -0.25 0.15 0.04 0.02 0.00 -0.01 -0.02 53 1 -0.14 -0.06 -0.05 0.30 -0.02 -0.16 -0.03 -0.01 0.00 54 1 -0.17 -0.05 -0.06 -0.21 -0.20 -0.30 -0.01 0.01 0.01 55 8 0.10 0.15 -0.17 0.00 0.00 -0.00 0.02 0.03 -0.04 56 1 0.08 0.11 0.04 0.00 0.00 -0.00 0.06 0.07 0.01 57 8 0.05 -0.01 0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 58 1 0.15 -0.02 -0.33 -0.01 0.00 0.01 0.02 -0.01 -0.07 139 140 141 A A A Frequencies -- 1639.4586 1677.2340 3025.5526 Red. masses -- 5.3452 6.1342 1.0354 Frc consts -- 8.4648 10.1671 5.5846 IR Inten -- 1.4578 704.0404 29.1382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 3 1 0.00 0.00 -0.00 -0.07 0.04 0.04 -0.02 -0.00 -0.05 4 1 0.00 -0.00 0.00 -0.05 0.06 -0.08 -0.07 0.02 0.06 5 1 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.07 0.06 0.01 6 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.03 -0.00 0.04 7 1 0.00 0.00 0.00 -0.03 -0.00 0.00 -0.23 0.54 -0.12 8 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.40 -0.40 -0.04 9 1 -0.00 0.00 -0.00 0.05 -0.01 0.06 0.32 -0.09 -0.28 10 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 -0.00 11 1 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.08 -0.19 0.05 12 1 0.00 0.00 0.00 -0.07 -0.04 -0.07 -0.15 0.04 0.13 13 1 0.00 0.00 -0.00 -0.06 -0.01 0.04 -0.05 0.00 -0.13 14 7 0.00 -0.00 0.00 -0.07 0.02 -0.04 0.00 -0.00 0.00 15 6 -0.01 0.00 -0.01 0.42 -0.09 0.35 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.04 0.00 -0.02 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.01 -0.03 0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.00 -0.00 0.00 23 1 -0.00 0.01 0.00 -0.03 0.03 0.02 0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.00 -0.00 25 1 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 26 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 27 1 0.00 -0.00 -0.00 0.03 0.06 0.00 -0.00 0.00 0.00 28 7 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 29 6 -0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 0.14 -0.16 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.19 0.20 -0.11 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 6 0.16 -0.21 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 33 6 -0.08 0.11 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 6 0.18 -0.19 0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 35 6 -0.18 0.24 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 36 1 0.18 -0.32 -0.25 0.00 -0.01 -0.01 0.00 -0.00 0.00 37 1 -0.18 0.14 -0.25 -0.00 0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.10 0.11 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.12 0.22 0.20 0.00 0.00 0.00 -0.00 0.00 -0.00 40 1 0.23 -0.20 0.28 0.01 -0.01 0.01 0.00 0.00 0.00 41 1 -0.03 0.05 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 42 1 -0.04 -0.01 0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.00 43 6 0.00 0.01 -0.01 -0.03 -0.05 0.06 0.00 -0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 45 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 47 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 49 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 50 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 51 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 52 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 55 8 -0.00 -0.00 0.01 0.03 0.03 -0.03 0.00 0.00 -0.00 56 1 0.00 0.00 0.00 0.35 -0.05 -0.09 -0.00 0.00 -0.00 57 8 0.00 -0.00 0.00 -0.25 0.05 -0.17 -0.00 -0.00 0.00 58 1 -0.00 0.00 0.01 0.19 -0.10 -0.58 -0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3030.0454 3037.0807 3049.7350 Red. masses -- 1.0360 1.0371 1.0708 Frc consts -- 5.6041 5.6361 5.8677 IR Inten -- 49.3057 26.5979 40.1624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.01 -0.03 -0.00 -0.01 0.04 0.01 0.00 0.00 -0.00 3 1 -0.08 0.00 -0.21 0.13 -0.00 0.32 0.00 0.00 0.00 4 1 -0.26 0.07 0.24 0.40 -0.11 -0.36 0.00 -0.00 -0.00 5 1 0.24 0.23 0.03 -0.37 -0.36 -0.04 -0.00 -0.00 -0.00 6 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 7 1 -0.05 0.11 -0.03 -0.07 0.17 -0.04 -0.00 0.00 -0.00 8 1 -0.09 -0.09 -0.01 -0.13 -0.12 -0.01 -0.00 -0.00 -0.00 9 1 0.07 -0.02 -0.06 0.09 -0.02 -0.08 0.00 -0.00 -0.00 10 6 -0.02 -0.03 0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 11 1 -0.21 0.48 -0.12 -0.12 0.28 -0.07 -0.00 0.00 -0.00 12 1 0.38 -0.11 -0.33 0.21 -0.06 -0.18 0.00 -0.00 -0.00 13 1 0.13 0.00 0.32 0.08 0.00 0.19 0.00 0.00 0.00 14 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.06 30 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.10 -0.10 42 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.14 0.37 0.88 43 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 45 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 50 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 56 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.05 57 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 58 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 145 146 147 A A A Frequencies -- 3085.9995 3086.5816 3089.8339 Red. masses -- 1.0835 1.1028 1.1021 Frc consts -- 6.0797 6.1900 6.1995 IR Inten -- 5.5104 13.4791 63.4944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.01 3 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 4 1 0.00 -0.00 -0.00 -0.10 0.03 0.09 0.06 -0.02 -0.05 5 1 -0.00 -0.00 0.00 -0.09 -0.09 -0.01 0.06 0.06 0.01 6 6 0.00 0.00 -0.00 -0.01 -0.08 0.00 -0.02 -0.04 0.01 7 1 0.01 -0.02 0.00 -0.25 0.55 -0.13 -0.13 0.29 -0.07 8 1 -0.02 -0.01 -0.00 0.43 0.40 0.05 0.28 0.27 0.03 9 1 0.00 0.00 -0.00 -0.07 0.00 0.06 0.04 -0.02 -0.04 10 6 0.00 -0.00 -0.00 -0.03 0.03 0.01 0.06 -0.05 -0.02 11 1 -0.01 0.02 -0.01 0.12 -0.29 0.08 -0.22 0.53 -0.14 12 1 -0.02 0.00 0.02 0.25 -0.07 -0.22 -0.45 0.12 0.40 13 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 14 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.01 0.03 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.01 0.02 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 44 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 45 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 46 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 47 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 50 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 51 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 56 1 0.17 -0.32 0.92 0.01 -0.01 0.04 -0.00 0.00 -0.01 57 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 58 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 148 149 150 A A A Frequencies -- 3093.9758 3104.4538 3117.1911 Red. masses -- 1.1020 1.1011 1.1008 Frc consts -- 6.2156 6.2523 6.3021 IR Inten -- 36.6773 68.9903 12.0312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.08 -0.03 0.03 -0.02 -0.01 0.01 0.01 0.01 0.02 3 1 -0.03 -0.00 -0.03 -0.00 -0.00 0.00 -0.08 0.01 -0.21 4 1 0.47 -0.14 -0.43 0.12 -0.04 -0.11 0.03 -0.01 -0.02 5 1 0.48 0.47 0.06 0.11 0.11 0.01 -0.07 -0.07 -0.00 6 6 0.02 -0.01 -0.01 -0.08 0.01 0.04 0.00 -0.00 -0.00 7 1 -0.05 0.12 -0.03 0.09 -0.23 0.06 -0.00 0.00 -0.00 8 1 -0.01 -0.02 -0.00 0.24 0.25 0.04 -0.00 -0.00 -0.00 9 1 -0.17 0.04 0.15 0.61 -0.17 -0.57 -0.01 0.00 0.01 10 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.09 11 1 0.05 -0.11 0.03 0.04 -0.10 0.03 0.11 -0.25 0.05 12 1 0.08 -0.02 -0.07 0.08 -0.02 -0.07 -0.22 0.06 0.18 13 1 0.01 0.00 0.03 0.01 0.00 0.03 0.33 0.03 0.81 14 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 45 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 50 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 51 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 55 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 56 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 57 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3122.8234 3139.8807 3158.8287 Red. masses -- 1.1004 1.0927 1.0872 Frc consts -- 6.3229 6.3473 6.3915 IR Inten -- 27.5986 6.2237 8.5184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.03 -0.02 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 1 0.33 -0.03 0.81 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.20 0.05 0.16 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.22 0.21 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.02 -0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.07 0.02 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.08 0.01 0.20 0.00 0.00 0.00 0.00 -0.00 0.00 14 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 0.00 -0.07 -0.04 -0.04 -0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.06 32 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.03 33 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 34 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 35 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 36 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.07 0.04 -0.16 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 0.12 0.18 38 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.17 -0.21 0.02 39 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.19 0.10 -0.41 40 1 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.17 0.43 0.64 41 1 -0.00 -0.00 -0.00 0.84 0.34 0.33 0.01 0.00 0.00 42 1 0.00 -0.00 -0.00 -0.04 0.09 0.22 -0.01 0.01 0.02 43 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 45 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 48 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 49 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 51 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 55 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 56 1 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 57 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 154 155 156 A A A Frequencies -- 3162.4874 3162.5032 3167.5657 Red. masses -- 1.0871 1.0857 1.0861 Frc consts -- 6.4060 6.3978 6.4205 IR Inten -- 3.2572 2.8648 0.8178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.02 0.02 -0.01 0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.01 -0.04 -0.01 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.04 0.02 0.03 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.03 0.03 -0.02 -0.00 -0.00 0.00 23 1 -0.04 -0.04 0.03 -0.32 -0.33 0.22 0.02 0.02 -0.01 24 1 0.06 -0.02 -0.04 0.46 -0.19 -0.33 -0.00 -0.00 0.00 25 1 -0.01 0.06 0.01 -0.07 0.46 0.06 -0.01 0.03 0.00 26 1 -0.03 -0.03 0.02 -0.22 -0.23 0.15 -0.03 -0.03 0.02 27 1 0.01 -0.00 -0.01 0.07 -0.03 -0.05 0.01 -0.00 -0.01 28 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 0.01 -0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 6 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 6 -0.01 0.02 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 6 -0.03 0.01 -0.05 0.00 -0.00 0.01 -0.00 0.00 -0.00 36 1 0.30 -0.16 0.63 -0.04 0.02 -0.08 0.00 -0.00 0.00 37 1 0.11 -0.28 -0.42 -0.01 0.04 0.05 -0.00 0.00 0.00 38 1 -0.15 0.19 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.00 39 1 -0.02 0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 -0.08 0.20 0.30 0.01 -0.02 -0.03 0.00 -0.00 -0.00 41 1 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 42 1 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 43 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 45 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 46 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.03 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.03 49 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.03 50 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.07 -0.19 -0.34 51 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.39 0.10 0.34 52 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.52 0.17 0.12 53 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.22 -0.39 54 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.15 0.03 0.14 55 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 56 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 57 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 157 158 159 A A A Frequencies -- 3168.9884 3170.8731 3173.4578 Red. masses -- 1.0879 1.0900 1.0879 Frc consts -- 6.4370 6.4573 6.4551 IR Inten -- 2.7978 10.4701 0.7065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.03 -0.04 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.02 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.03 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.35 -0.36 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.19 -0.07 -0.14 0.00 -0.00 -0.00 -0.02 0.01 0.02 25 1 0.06 -0.38 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.41 0.43 -0.28 0.00 0.00 -0.00 -0.02 -0.02 0.01 27 1 -0.15 0.06 0.11 -0.00 0.00 0.00 0.01 -0.00 -0.01 28 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 -0.00 -0.00 32 6 0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.00 0.00 -0.00 33 6 -0.00 0.00 -0.00 0.04 -0.04 0.00 -0.00 0.00 0.00 34 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 0.02 -0.01 0.04 0.00 -0.00 0.00 36 1 0.00 -0.00 0.00 -0.21 0.11 -0.45 -0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.04 -0.09 -0.13 -0.00 0.00 0.00 38 1 0.00 -0.00 0.00 -0.42 0.51 -0.05 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 0.15 -0.08 0.32 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.08 0.20 0.30 -0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 42 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 43 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 44 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.04 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 48 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.02 49 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 50 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.11 0.28 0.52 51 1 -0.02 0.01 0.02 -0.00 0.00 0.00 0.28 -0.07 -0.25 52 1 0.04 0.01 0.01 0.01 0.00 0.00 0.18 0.06 0.04 53 1 -0.01 -0.02 -0.04 -0.00 -0.00 -0.00 -0.10 -0.26 -0.48 54 1 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.27 0.06 0.24 55 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 56 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 57 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 160 161 162 A A A Frequencies -- 3177.2642 3179.0849 3180.2970 Red. masses -- 1.0921 1.0937 1.0912 Frc consts -- 6.4957 6.5126 6.5028 IR Inten -- 36.2343 41.5615 16.0573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.03 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.01 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.03 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.03 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 0.35 0.37 -0.24 -0.00 -0.00 0.00 0.02 0.02 -0.01 24 1 0.36 -0.15 -0.26 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 1 -0.07 0.41 0.05 0.00 -0.00 -0.00 -0.00 0.02 0.00 26 1 0.30 0.32 -0.21 -0.00 -0.00 0.00 0.01 0.01 -0.01 27 1 -0.16 0.06 0.11 0.00 -0.00 -0.00 -0.01 0.00 0.00 28 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 32 6 0.00 -0.00 -0.00 -0.02 0.01 -0.05 -0.00 0.00 -0.00 33 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 6 -0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.00 0.00 -0.00 36 1 0.00 -0.00 0.00 0.16 -0.08 0.32 0.00 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.13 0.34 0.50 -0.00 0.01 0.01 38 1 0.00 -0.00 0.00 0.03 -0.04 -0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 -0.00 0.27 -0.14 0.56 0.00 -0.00 0.01 40 1 0.00 -0.00 -0.00 -0.06 0.14 0.21 -0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 42 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.03 46 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 49 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 50 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.10 0.25 0.45 51 1 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.17 0.04 0.15 52 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.53 0.17 0.12 53 1 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.05 0.13 0.24 54 1 -0.02 0.00 0.02 -0.01 0.00 0.01 0.38 -0.08 -0.34 55 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 56 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 57 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 163 164 165 A A A Frequencies -- 3186.8371 3187.2092 3188.9695 Red. masses -- 1.0952 1.0941 1.0975 Frc consts -- 6.5533 6.5484 6.5759 IR Inten -- 33.8114 26.7095 19.1495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.03 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.01 -0.06 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.04 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.19 -0.20 0.13 -0.02 -0.02 0.01 0.00 0.00 -0.00 24 1 -0.44 0.18 0.31 -0.03 0.01 0.02 0.00 -0.00 -0.00 25 1 -0.09 0.61 0.08 -0.01 0.04 0.00 0.00 -0.00 -0.00 26 1 0.13 0.13 -0.09 0.01 0.01 -0.01 -0.00 -0.00 0.00 27 1 -0.30 0.12 0.21 -0.02 0.01 0.01 0.01 -0.00 -0.00 28 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 32 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.04 33 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.04 0.00 34 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.04 35 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 36 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.09 -0.05 0.18 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.10 0.27 0.41 38 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.41 0.50 -0.04 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.21 0.11 -0.44 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.09 -0.14 41 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 45 6 0.00 -0.00 -0.00 -0.04 0.01 0.04 -0.00 0.00 0.00 46 6 -0.00 -0.00 -0.00 0.01 0.02 0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 48 6 0.00 -0.00 -0.00 -0.04 0.01 0.03 0.00 -0.00 -0.00 49 6 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.00 -0.00 -0.00 50 1 0.00 0.01 0.02 -0.07 -0.18 -0.32 0.00 0.00 0.00 51 1 -0.03 0.01 0.02 0.40 -0.10 -0.35 -0.00 0.00 0.00 52 1 -0.01 -0.00 -0.00 0.17 0.06 0.04 -0.00 -0.00 -0.00 53 1 0.00 0.01 0.02 -0.07 -0.17 -0.31 -0.00 -0.00 -0.00 54 1 -0.03 0.01 0.03 0.46 -0.10 -0.41 0.00 -0.00 -0.00 55 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 56 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 57 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 166 167 168 A A A Frequencies -- 3193.5941 3195.4434 3434.3212 Red. masses -- 1.0977 1.0938 1.0813 Frc consts -- 6.5959 6.5803 7.5139 IR Inten -- 14.6389 8.3897 510.8134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.03 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.06 0.02 0.04 0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 -0.04 -0.05 0.03 -0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 -0.11 0.05 0.08 -0.00 0.00 0.00 25 1 -0.00 0.00 0.00 -0.04 0.23 0.03 -0.00 0.00 0.00 26 1 0.00 0.00 -0.00 0.24 0.25 -0.16 0.00 0.00 -0.00 27 1 0.01 -0.01 -0.01 0.67 -0.27 -0.48 -0.00 -0.00 0.00 28 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 34 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 43 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 44 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 45 6 0.03 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 46 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 48 6 -0.03 0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 6 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 1 -0.05 -0.11 -0.21 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 1 0.34 -0.09 -0.30 -0.01 0.00 0.01 0.00 -0.00 -0.00 52 1 0.49 0.16 0.11 -0.01 -0.00 -0.00 0.00 0.00 0.00 53 1 0.10 0.24 0.44 -0.00 -0.00 -0.01 0.00 0.00 0.00 54 1 -0.31 0.06 0.27 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 55 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 56 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 57 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.85 -0.27 0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 7 and mass 14.00307 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 8 and mass 15.99491 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 1 and mass 1.00783 Molecular mass: 400.21508 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11580.607424 12439.247706 16417.707823 X 0.999343 -0.012266 -0.034105 Y 0.012498 0.999900 0.006602 Z 0.034021 -0.007024 0.999396 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00748 0.00696 0.00528 Rotational constants (GHZ): 0.15584 0.14508 0.10993 Zero-point vibrational energy 1269503.8 (Joules/Mol) 303.41869 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.51 32.92 38.20 43.19 47.20 (Kelvin) 59.46 66.34 73.85 90.06 126.43 139.12 162.38 173.23 210.89 260.01 267.66 295.09 297.79 308.12 331.65 349.82 374.54 400.76 434.29 460.62 465.49 495.71 510.23 562.09 568.24 593.61 594.30 594.93 599.18 653.97 655.49 679.16 703.39 738.11 820.99 874.37 906.80 910.11 911.69 914.95 946.97 980.70 1008.54 1020.10 1024.10 1027.55 1047.06 1074.93 1087.97 1107.31 1123.71 1152.70 1163.04 1195.32 1227.46 1237.32 1238.97 1263.02 1307.05 1330.74 1336.95 1342.85 1344.32 1361.39 1385.84 1393.45 1421.24 1425.59 1428.96 1431.58 1441.81 1450.88 1454.88 1458.99 1465.96 1466.47 1468.99 1506.98 1508.13 1511.51 1514.79 1537.71 1584.49 1589.96 1593.89 1651.61 1691.67 1695.78 1697.05 1698.91 1723.10 1726.02 1729.73 1738.69 1756.04 1780.17 1791.06 1797.76 1824.35 1829.44 1892.06 1897.19 1911.66 1915.77 1944.57 1954.05 1966.25 1970.36 2003.14 2008.46 2010.31 2045.86 2102.94 2117.92 2126.22 2132.42 2135.48 2137.72 2141.98 2143.43 2144.95 2155.65 2176.90 2198.26 2203.53 2203.70 2272.33 2316.13 2330.11 2332.65 2337.98 2353.89 2356.73 2358.82 2413.17 4353.10 4359.56 4369.68 4387.89 4440.06 4440.90 4445.58 4451.54 4466.62 4484.94 4493.05 4517.59 4544.85 4550.11 4550.14 4557.42 4559.47 4562.18 4565.90 4571.37 4573.99 4575.74 4585.15 4585.68 4588.22 4594.87 4597.53 4941.22 Zero-point correction= 0.483528 (Hartree/Particle) Thermal correction to Energy= 0.511351 Thermal correction to Enthalpy= 0.512295 Thermal correction to Gibbs Free Energy= 0.422022 Sum of electronic and zero-point Energies= -1267.516229 Sum of electronic and thermal Energies= -1267.488406 Sum of electronic and thermal Enthalpies= -1267.487462 Sum of electronic and thermal Free Energies= -1267.577735 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 320.878 107.812 189.995 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.852 Rotational 0.889 2.981 36.112 Vibrational 319.100 101.850 110.030 Vibration 1 0.593 1.986 6.874 Vibration 2 0.593 1.985 6.367 Vibration 3 0.593 1.984 6.072 Vibration 4 0.594 1.984 5.828 Vibration 5 0.594 1.983 5.652 Vibration 6 0.594 1.981 5.194 Vibration 7 0.595 1.979 4.978 Vibration 8 0.596 1.977 4.766 Vibration 9 0.597 1.972 4.374 Vibration 10 0.601 1.958 3.707 Vibration 11 0.603 1.952 3.520 Vibration 12 0.607 1.939 3.219 Vibration 13 0.609 1.932 3.094 Vibration 14 0.617 1.906 2.716 Vibration 15 0.630 1.866 2.321 Vibration 16 0.632 1.859 2.267 Vibration 17 0.640 1.833 2.087 Vibration 18 0.641 1.830 2.070 Vibration 19 0.644 1.819 2.008 Vibration 20 0.652 1.794 1.875 Vibration 21 0.659 1.774 1.780 Vibration 22 0.668 1.745 1.660 Vibration 23 0.679 1.713 1.543 Vibration 24 0.694 1.670 1.407 Vibration 25 0.706 1.635 1.309 Vibration 26 0.708 1.628 1.292 Vibration 27 0.723 1.586 1.191 Vibration 28 0.730 1.566 1.146 Vibration 29 0.758 1.490 0.998 Vibration 30 0.762 1.481 0.981 Vibration 31 0.776 1.443 0.918 Vibration 32 0.777 1.442 0.916 Vibration 33 0.777 1.441 0.914 Vibration 34 0.780 1.434 0.904 Vibration 35 0.813 1.351 0.782 Vibration 36 0.814 1.349 0.779 Vibration 37 0.829 1.312 0.732 Vibration 38 0.845 1.275 0.687 Vibration 39 0.868 1.221 0.626 Vibration 40 0.927 1.095 0.503 Vibration 41 0.967 1.015 0.437 Q Log10(Q) Ln(Q) Total Bot 0.764392-194 -194.116684 -446.970182 Total V=0 0.195332D+29 28.290773 65.141912 Vib (Bot) 0.139527-209 -209.855342 -483.209783 Vib (Bot) 1 0.116856D+02 1.067653 2.458361 Vib (Bot) 2 0.905109D+01 0.956701 2.202885 Vib (Bot) 3 0.780041D+01 0.892117 2.054176 Vib (Bot) 4 0.689772D+01 0.838706 1.931191 Vib (Bot) 5 0.630975D+01 0.800012 1.842096 Vib (Bot) 6 0.500582D+01 0.699476 1.610602 Vib (Bot) 7 0.448497D+01 0.651759 1.500731 Vib (Bot) 8 0.402704D+01 0.604986 1.393032 Vib (Bot) 9 0.329801D+01 0.518252 1.193320 Vib (Bot) 10 0.234070D+01 0.369345 0.850449 Vib (Bot) 11 0.212381D+01 0.327117 0.753214 Vib (Bot) 12 0.181364D+01 0.258552 0.595338 Vib (Bot) 13 0.169718D+01 0.229729 0.528970 Vib (Bot) 14 0.138473D+01 0.141364 0.325503 Vib (Bot) 15 0.111115D+01 0.045772 0.105393 Vib (Bot) 16 0.107738D+01 0.032369 0.074533 Vib (Bot) 17 0.970262D+00 -0.013111 -0.030189 Vib (Bot) 18 0.960772D+00 -0.017380 -0.040018 Vib (Bot) 19 0.925874D+00 -0.033448 -0.077017 Vib (Bot) 20 0.854248D+00 -0.068416 -0.157534 Vib (Bot) 21 0.805290D+00 -0.094048 -0.216553 Vib (Bot) 22 0.746010D+00 -0.127255 -0.293016 Vib (Bot) 23 0.690779D+00 -0.160661 -0.369935 Vib (Bot) 24 0.629391D+00 -0.201079 -0.463002 Vib (Bot) 25 0.587125D+00 -0.231270 -0.532518 Vib (Bot) 26 0.579805D+00 -0.236718 -0.545063 Vib (Bot) 27 0.537396D+00 -0.269706 -0.621020 Vib (Bot) 28 0.518690D+00 -0.285092 -0.656450 Vib (Bot) 29 0.459320D+00 -0.337885 -0.778009 Vib (Bot) 30 0.452952D+00 -0.343948 -0.791969 Vib (Bot) 31 0.427993D+00 -0.368564 -0.848649 Vib (Bot) 32 0.427339D+00 -0.369227 -0.850177 Vib (Bot) 33 0.426743D+00 -0.369833 -0.851573 Vib (Bot) 34 0.422768D+00 -0.373897 -0.860931 Vib (Bot) 35 0.375889D+00 -0.424940 -0.978460 Vib (Bot) 36 0.374694D+00 -0.426323 -0.981646 Vib (Bot) 37 0.356716D+00 -0.447677 -1.030815 Vib (Bot) 38 0.339485D+00 -0.469179 -1.080324 Vib (Bot) 39 0.316650D+00 -0.499421 -1.149959 Vib (Bot) 40 0.269554D+00 -0.569354 -1.310987 Vib (Bot) 41 0.243754D+00 -0.613049 -1.411597 Vib (V=0) 0.356545D+13 12.552114 28.902311 Vib (V=0) 1 0.121963D+02 1.086230 2.501136 Vib (V=0) 2 0.956489D+01 0.980680 2.258099 Vib (V=0) 3 0.831642D+01 0.919936 2.118232 Vib (V=0) 4 0.741582D+01 0.870159 2.003615 Vib (V=0) 5 0.682953D+01 0.834391 1.921256 Vib (V=0) 6 0.553073D+01 0.742783 1.710320 Vib (V=0) 7 0.501275D+01 0.700076 1.611985 Vib (V=0) 8 0.455796D+01 0.658771 1.516876 Vib (V=0) 9 0.383570D+01 0.583845 1.344352 Vib (V=0) 10 0.289350D+01 0.461424 1.062468 Vib (V=0) 11 0.268188D+01 0.428439 0.986517 Vib (V=0) 12 0.238130D+01 0.376815 0.867648 Vib (V=0) 13 0.226930D+01 0.355892 0.819472 Vib (V=0) 14 0.197223D+01 0.294958 0.679166 Vib (V=0) 15 0.171846D+01 0.235140 0.541429 Vib (V=0) 16 0.168775D+01 0.227308 0.523396 Vib (V=0) 17 0.159152D+01 0.201811 0.464687 Vib (V=0) 18 0.158309D+01 0.199505 0.459378 Vib (V=0) 19 0.155226D+01 0.190963 0.439709 Vib (V=0) 20 0.148982D+01 0.173133 0.398654 Vib (V=0) 21 0.144789D+01 0.160735 0.370106 Vib (V=0) 22 0.139807D+01 0.145529 0.335093 Vib (V=0) 23 0.135275D+01 0.131216 0.302137 Vib (V=0) 24 0.130382D+01 0.115219 0.265302 Vib (V=0) 25 0.127118D+01 0.104206 0.239944 Vib (V=0) 26 0.126562D+01 0.102303 0.235562 Vib (V=0) 27 0.123403D+01 0.091324 0.210282 Vib (V=0) 28 0.122044D+01 0.086518 0.199214 Vib (V=0) 29 0.117895D+01 0.071496 0.164625 Vib (V=0) 30 0.117466D+01 0.069912 0.160978 Vib (V=0) 31 0.115816D+01 0.063769 0.146835 Vib (V=0) 32 0.115774D+01 0.063610 0.146468 Vib (V=0) 33 0.115735D+01 0.063465 0.146133 Vib (V=0) 34 0.115478D+01 0.062498 0.143907 Vib (V=0) 35 0.112553D+01 0.051359 0.118258 Vib (V=0) 36 0.112482D+01 0.051082 0.117620 Vib (V=0) 37 0.111420D+01 0.046965 0.108140 Vib (V=0) 38 0.110436D+01 0.043110 0.099265 Vib (V=0) 39 0.109183D+01 0.038157 0.087859 Vib (V=0) 40 0.106803D+01 0.028584 0.065817 Vib (V=0) 41 0.105625D+01 0.023767 0.054726 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314698D+09 8.497894 19.567124 Rotational 0.174086D+08 7.240765 16.672477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001342 -0.000000294 0.000002611 2 6 0.000001693 -0.000004402 -0.000000115 3 1 0.000000009 -0.000000137 0.000001970 4 1 -0.000000933 -0.000000542 0.000001390 5 1 -0.000001147 -0.000000921 0.000001343 6 6 -0.000002873 0.000000040 -0.000000759 7 1 -0.000000792 0.000000031 0.000000793 8 1 -0.000000035 -0.000001052 0.000001487 9 1 -0.000000853 -0.000000333 0.000002055 10 6 0.000000760 0.000001041 0.000000327 11 1 0.000000107 -0.000000277 0.000001982 12 1 -0.000001004 0.000000376 0.000002589 13 1 0.000000569 0.000000441 0.000002206 14 7 0.000000142 0.000006492 0.000003326 15 6 -0.000005857 -0.000003673 -0.000001696 16 6 -0.000003500 -0.000004881 0.000005501 17 6 0.000001088 0.000001087 -0.000007436 18 6 0.000001745 0.000000055 0.000003606 19 6 -0.000000585 0.000003823 0.000000777 20 6 0.000000695 -0.000002060 -0.000000340 21 6 0.000000698 0.000003801 -0.000004578 22 6 -0.000000562 -0.000000958 0.000003792 23 1 0.000002457 -0.000000172 -0.000001569 24 1 0.000000341 0.000000926 -0.000000465 25 1 -0.000000421 0.000003422 -0.000000702 26 1 -0.000000260 0.000001895 -0.000000043 27 1 -0.000001104 0.000000676 0.000002933 28 7 0.000014149 0.000006534 0.000005809 29 6 -0.000006061 0.000005982 0.000006916 30 6 0.000007983 0.000000425 -0.000007036 31 6 -0.000001884 -0.000002857 -0.000001012 32 6 -0.000000278 -0.000000356 0.000000278 33 6 0.000002017 0.000000744 -0.000001266 34 6 -0.000000467 -0.000004602 -0.000001621 35 6 -0.000001019 -0.000003058 -0.000000923 36 1 -0.000001803 -0.000000595 0.000000457 37 1 -0.000001789 -0.000001438 -0.000000564 38 1 0.000000288 -0.000002416 0.000001081 39 1 0.000000452 -0.000000576 0.000000605 40 1 -0.000000014 -0.000002655 -0.000001553 41 1 0.000004737 0.000000283 -0.000001221 42 1 0.000003140 -0.000002520 -0.000002215 43 6 -0.000003524 0.000001103 -0.000006088 44 6 -0.000004055 0.000006014 -0.000004173 45 6 -0.000003836 -0.000002620 -0.000000691 46 6 -0.000001362 0.000001862 -0.000000971 47 6 -0.000002216 -0.000000558 -0.000000218 48 6 0.000005901 0.000001250 -0.000001420 49 6 -0.000001754 -0.000008774 -0.000002582 50 1 -0.000001079 0.000002057 -0.000002723 51 1 0.000000146 -0.000000116 -0.000002843 52 1 0.000000878 -0.000001330 -0.000002480 53 1 0.000000327 -0.000000621 -0.000000388 54 1 0.000000797 -0.000001893 -0.000000749 55 8 -0.000002859 -0.000002166 0.000002314 56 1 0.000000403 0.000000887 0.000002457 57 8 0.000003354 0.000007142 0.000002827 58 1 0.000000392 0.000000463 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014149 RMS 0.000002916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018901 RMS 0.000002430 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 --- 0.00095 0.00170 0.00207 0.00277 0.00321 Eigenvalues --- 0.00335 0.00352 0.00544 0.00682 0.00892 Eigenvalues --- 0.01125 0.01278 0.01581 0.01604 0.01645 Eigenvalues --- 0.01697 0.01699 0.01719 0.01747 0.01766 Eigenvalues --- 0.01777 0.02052 0.02099 0.02188 0.02297 Eigenvalues --- 0.02351 0.02359 0.02437 0.02480 0.02520 Eigenvalues --- 0.02605 0.02640 0.02689 0.02741 0.02853 Eigenvalues --- 0.02865 0.02866 0.02887 0.02910 0.02918 Eigenvalues --- 0.03407 0.04380 0.04438 0.04488 0.04495 Eigenvalues --- 0.04564 0.04582 0.04610 0.04723 0.05159 Eigenvalues --- 0.05277 0.05466 0.05714 0.05848 0.05896 Eigenvalues --- 0.06694 0.06957 0.08936 0.10816 0.10819 Eigenvalues --- 0.10835 0.11373 0.11445 0.11552 0.11841 Eigenvalues --- 0.11848 0.11960 0.11967 0.12016 0.12044 Eigenvalues --- 0.12350 0.12357 0.12376 0.12459 0.12613 Eigenvalues --- 0.12737 0.12810 0.12895 0.13425 0.13482 Eigenvalues --- 0.13993 0.14574 0.14812 0.14973 0.16080 Eigenvalues --- 0.17417 0.17990 0.18111 0.18237 0.18520 Eigenvalues --- 0.18605 0.19160 0.19230 0.19276 0.19407 Eigenvalues --- 0.19543 0.19549 0.19555 0.19903 0.20051 Eigenvalues --- 0.21347 0.21613 0.22400 0.23302 0.23833 Eigenvalues --- 0.24491 0.25969 0.26403 0.26588 0.27108 Eigenvalues --- 0.27522 0.27753 0.27825 0.28762 0.29365 Eigenvalues --- 0.30417 0.32168 0.32999 0.33086 0.33164 Eigenvalues --- 0.33238 0.33384 0.33468 0.33549 0.33602 Eigenvalues --- 0.33875 0.34213 0.34329 0.34468 0.34628 Eigenvalues --- 0.35178 0.35295 0.35365 0.35390 0.35515 Eigenvalues --- 0.35528 0.35542 0.35611 0.35677 0.35697 Eigenvalues --- 0.35762 0.35789 0.35813 0.35844 0.35940 Eigenvalues --- 0.36535 0.36742 0.40512 0.40541 0.40581 Eigenvalues --- 0.40813 0.40931 0.41413 0.41629 0.45571 Eigenvalues --- 0.45693 0.45777 0.45786 0.45830 0.45844 Eigenvalues --- 0.47466 0.49761 0.50106 0.50132 0.50304 Eigenvalues --- 0.62698 0.72815 0.74471 Angle between quadratic step and forces= 75.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083045 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 -0.00000 0.00000 -0.00000 -0.00000 2.90178 R2 2.89892 0.00000 0.00000 0.00001 0.00001 2.89893 R3 2.90483 0.00000 0.00000 0.00000 0.00000 2.90484 R4 2.80587 -0.00000 0.00000 -0.00001 -0.00001 2.80586 R5 2.05776 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R7 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R8 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R9 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R10 2.06142 0.00000 0.00000 0.00000 0.00000 2.06143 R11 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R12 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R13 2.05869 0.00000 0.00000 -0.00000 -0.00000 2.05868 R14 2.53385 0.00000 0.00000 -0.00000 -0.00000 2.53385 R15 1.92368 0.00000 0.00000 0.00000 0.00000 1.92369 R16 2.93559 0.00001 0.00000 0.00003 0.00003 2.93562 R17 2.32857 0.00001 0.00000 0.00001 0.00001 2.32859 R18 2.89293 0.00000 0.00000 0.00001 0.00001 2.89294 R19 2.80753 -0.00000 0.00000 0.00000 0.00000 2.80753 R20 2.05897 0.00000 0.00000 -0.00000 -0.00000 2.05897 R21 2.63355 -0.00000 0.00000 -0.00001 -0.00001 2.63354 R22 2.64192 0.00000 0.00000 0.00001 0.00001 2.64193 R23 2.63298 0.00000 0.00000 0.00000 0.00000 2.63299 R24 2.04469 0.00000 0.00000 0.00000 0.00000 2.04470 R25 2.62668 0.00000 0.00000 0.00001 0.00001 2.62668 R26 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R27 2.63205 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R29 2.62622 0.00000 0.00000 0.00001 0.00001 2.62623 R30 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R31 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R32 2.79133 -0.00000 0.00000 -0.00001 -0.00001 2.79133 R33 2.56968 0.00002 0.00000 0.00001 0.00001 2.56969 R34 2.86524 -0.00001 0.00000 -0.00004 -0.00004 2.86520 R35 2.05202 -0.00000 0.00000 -0.00001 -0.00001 2.05202 R36 2.06392 0.00000 0.00000 0.00002 0.00002 2.06394 R37 2.63526 -0.00000 0.00000 -0.00001 -0.00001 2.63526 R38 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R39 2.63271 0.00000 0.00000 0.00001 0.00001 2.63272 R40 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R41 2.62757 0.00000 0.00000 -0.00000 -0.00000 2.62757 R42 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R43 2.63384 0.00000 0.00000 0.00001 0.00001 2.63385 R44 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R45 2.62616 -0.00000 0.00000 -0.00001 -0.00001 2.62615 R46 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R47 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R48 2.83964 0.00001 0.00000 0.00003 0.00003 2.83967 R49 2.33941 -0.00000 0.00000 -0.00000 -0.00000 2.33941 R50 2.63908 0.00000 0.00000 0.00001 0.00001 2.63908 R51 2.63903 0.00001 0.00000 0.00001 0.00001 2.63904 R52 2.62658 -0.00000 0.00000 0.00000 0.00000 2.62659 R53 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 R54 2.63184 0.00000 0.00000 0.00000 0.00000 2.63184 R55 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R56 2.63021 0.00000 0.00000 0.00001 0.00001 2.63022 R57 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R58 2.62880 -0.00000 0.00000 -0.00001 -0.00001 2.62880 R59 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R60 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 A1 1.91334 0.00000 0.00000 0.00001 0.00001 1.91335 A2 1.93148 0.00000 0.00000 0.00001 0.00001 1.93148 A3 1.92570 -0.00000 0.00000 -0.00005 -0.00005 1.92566 A4 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91420 A5 1.85133 -0.00000 0.00000 0.00000 0.00000 1.85133 A6 1.92615 0.00000 0.00000 0.00003 0.00003 1.92617 A7 1.93904 0.00000 0.00000 0.00000 0.00000 1.93904 A8 1.91312 -0.00000 0.00000 0.00001 0.00001 1.91313 A9 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A10 1.89547 -0.00000 0.00000 -0.00001 -0.00001 1.89545 A11 1.89526 -0.00000 0.00000 0.00001 0.00001 1.89526 A12 1.88985 0.00000 0.00000 -0.00001 -0.00001 1.88984 A13 1.93924 0.00000 0.00000 0.00000 0.00000 1.93925 A14 1.93794 -0.00000 0.00000 -0.00001 -0.00001 1.93794 A15 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A16 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A17 1.88553 -0.00000 0.00000 0.00001 0.00001 1.88554 A18 1.88791 0.00000 0.00000 -0.00001 -0.00001 1.88790 A19 1.93115 -0.00000 0.00000 -0.00001 -0.00001 1.93114 A20 1.91681 -0.00000 0.00000 -0.00002 -0.00002 1.91679 A21 1.93767 -0.00000 0.00000 0.00001 0.00001 1.93768 A22 1.88622 0.00000 0.00000 0.00001 0.00001 1.88622 A23 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A24 1.89306 0.00000 0.00000 0.00002 0.00002 1.89307 A25 2.21141 0.00000 0.00000 0.00001 0.00001 2.21142 A26 2.05672 -0.00000 0.00000 0.00003 0.00003 2.05675 A27 2.00797 -0.00000 0.00000 0.00000 0.00000 2.00797 A28 2.04042 0.00000 0.00000 0.00003 0.00003 2.04045 A29 2.18368 -0.00001 0.00000 -0.00002 -0.00002 2.18366 A30 2.05886 0.00000 0.00000 -0.00000 -0.00000 2.05886 A31 1.98009 0.00000 0.00000 0.00005 0.00005 1.98014 A32 2.03523 -0.00000 0.00000 -0.00002 -0.00002 2.03521 A33 1.77949 0.00000 0.00000 -0.00004 -0.00004 1.77944 A34 1.96848 0.00000 0.00000 0.00001 0.00001 1.96848 A35 1.85312 -0.00000 0.00000 0.00001 0.00001 1.85313 A36 1.81792 -0.00000 0.00000 -0.00001 -0.00001 1.81791 A37 2.14176 -0.00000 0.00000 -0.00001 -0.00001 2.14176 A38 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07120 A39 2.06844 0.00000 0.00000 0.00001 0.00001 2.06845 A40 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A41 2.10020 -0.00000 0.00000 -0.00002 -0.00002 2.10017 A42 2.07628 0.00000 0.00000 0.00002 0.00002 2.07630 A43 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A44 2.08568 0.00000 0.00000 0.00001 0.00001 2.08569 A45 2.09699 -0.00000 0.00000 -0.00001 -0.00001 2.09698 A46 2.08352 -0.00000 0.00000 0.00000 0.00000 2.08352 A47 2.10033 -0.00000 0.00000 -0.00001 -0.00001 2.10032 A48 2.09933 0.00000 0.00000 0.00001 0.00001 2.09934 A49 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.09741 0.00000 0.00000 0.00001 0.00001 2.09742 A51 2.08880 -0.00000 0.00000 -0.00001 -0.00001 2.08879 A52 2.11014 -0.00000 0.00000 -0.00001 -0.00001 2.11013 A53 2.09273 0.00000 0.00000 0.00003 0.00003 2.09276 A54 2.08031 -0.00000 0.00000 -0.00002 -0.00002 2.08029 A55 2.01602 -0.00001 0.00000 -0.00004 -0.00004 2.01598 A56 2.11135 0.00000 0.00000 0.00002 0.00002 2.11137 A57 2.15581 0.00001 0.00000 0.00002 0.00002 2.15583 A58 1.99290 -0.00000 0.00000 -0.00003 -0.00003 1.99286 A59 1.88083 0.00000 0.00000 0.00002 0.00002 1.88086 A60 1.89788 0.00000 0.00000 0.00000 0.00000 1.89788 A61 1.90537 0.00000 0.00000 0.00004 0.00004 1.90541 A62 1.91019 -0.00000 0.00000 -0.00001 -0.00001 1.91018 A63 1.87288 -0.00000 0.00000 -0.00002 -0.00002 1.87286 A64 2.09968 0.00000 0.00000 0.00001 0.00001 2.09969 A65 2.10835 -0.00000 0.00000 -0.00002 -0.00002 2.10833 A66 2.07429 0.00000 0.00000 0.00001 0.00001 2.07430 A67 2.10700 -0.00000 0.00000 -0.00001 -0.00001 2.10699 A68 2.08779 -0.00000 0.00000 -0.00001 -0.00001 2.08777 A69 2.08839 0.00000 0.00000 0.00002 0.00002 2.08841 A70 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A71 2.09109 0.00000 0.00000 0.00001 0.00001 2.09110 A72 2.09760 -0.00000 0.00000 -0.00001 -0.00001 2.09760 A73 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A74 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A75 2.09654 0.00000 0.00000 0.00000 0.00000 2.09654 A76 2.09728 0.00000 0.00000 0.00000 0.00000 2.09729 A77 2.09484 0.00000 0.00000 0.00001 0.00001 2.09485 A78 2.09106 -0.00000 0.00000 -0.00001 -0.00001 2.09104 A79 2.10450 -0.00000 0.00000 -0.00001 -0.00001 2.10449 A80 2.09194 0.00000 0.00000 0.00001 0.00001 2.09195 A81 2.08675 -0.00000 0.00000 -0.00000 -0.00000 2.08674 A82 2.09366 0.00001 0.00000 0.00003 0.00003 2.09369 A83 2.12178 -0.00000 0.00000 0.00001 0.00001 2.12178 A84 2.06759 -0.00001 0.00000 -0.00004 -0.00004 2.06755 A85 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A86 2.12473 0.00000 0.00000 0.00001 0.00001 2.12474 A87 2.08542 -0.00000 0.00000 -0.00001 -0.00001 2.08541 A88 2.09847 0.00000 0.00000 0.00001 0.00001 2.09847 A89 2.08673 -0.00000 0.00000 0.00000 0.00000 2.08673 A90 2.09799 -0.00000 0.00000 -0.00001 -0.00001 2.09798 A91 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A92 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A93 2.09661 0.00000 0.00000 0.00001 0.00001 2.09662 A94 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A95 2.09570 0.00000 0.00000 0.00001 0.00001 2.09571 A96 2.09526 -0.00000 0.00000 -0.00001 -0.00001 2.09526 A97 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A98 2.09728 -0.00000 0.00000 -0.00001 -0.00001 2.09727 A99 2.08921 0.00000 0.00000 0.00000 0.00000 2.08921 A100 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A101 2.09706 -0.00000 0.00000 -0.00001 -0.00001 2.09705 A102 2.08880 0.00000 0.00000 0.00001 0.00001 2.08881 D1 3.12489 -0.00000 0.00000 -0.00016 -0.00016 3.12473 D2 -1.06335 -0.00000 0.00000 -0.00017 -0.00017 -1.06352 D3 1.01900 -0.00000 0.00000 -0.00017 -0.00017 1.01883 D4 -1.04468 0.00000 0.00000 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-0.00013 -0.00013 -2.80726 D41 -1.62904 -0.00000 0.00000 -0.00015 -0.00015 -1.62920 D42 2.32257 -0.00000 0.00000 -0.00020 -0.00020 2.32238 D43 0.35575 -0.00000 0.00000 -0.00015 -0.00015 0.35560 D44 -0.05721 -0.00000 0.00000 -0.00041 -0.00041 -0.05761 D45 3.01942 -0.00000 0.00000 -0.00037 -0.00037 3.01905 D46 2.30563 -0.00000 0.00000 -0.00038 -0.00038 2.30525 D47 -0.90093 -0.00000 0.00000 -0.00034 -0.00034 -0.90127 D48 -1.99731 -0.00000 0.00000 -0.00038 -0.00038 -1.99769 D49 1.07932 -0.00000 0.00000 -0.00035 -0.00035 1.07897 D50 -1.75540 -0.00000 0.00000 -0.00037 -0.00037 -1.75577 D51 1.38824 -0.00000 0.00000 -0.00015 -0.00015 1.38808 D52 2.19104 -0.00000 0.00000 -0.00043 -0.00043 2.19061 D53 -0.94851 -0.00001 0.00000 -0.00022 -0.00022 -0.94873 D54 0.18943 -0.00000 0.00000 -0.00044 -0.00044 0.18899 D55 -2.95012 -0.00000 0.00000 -0.00022 -0.00022 -2.95034 D56 3.08877 0.00000 0.00000 0.00006 0.00006 3.08883 D57 -0.05926 -0.00000 0.00000 0.00002 0.00002 -0.05924 D58 0.01205 0.00000 0.00000 0.00002 0.00002 0.01207 D59 -3.13598 -0.00000 0.00000 -0.00002 -0.00002 -3.13600 D60 -3.09621 -0.00000 0.00000 -0.00006 -0.00006 -3.09627 D61 0.04370 -0.00000 0.00000 -0.00009 -0.00009 0.04361 D62 -0.01682 -0.00000 0.00000 -0.00002 -0.00002 -0.01684 D63 3.12309 -0.00000 0.00000 -0.00006 -0.00006 3.12303 D64 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D65 3.13689 -0.00000 0.00000 -0.00001 -0.00001 3.13687 D66 -3.13564 0.00000 0.00000 0.00004 0.00004 -3.13560 D67 0.00164 0.00000 0.00000 0.00003 0.00003 0.00167 D68 -0.00676 -0.00000 0.00000 -0.00002 -0.00002 -0.00678 D69 3.13840 -0.00000 0.00000 -0.00001 -0.00001 3.13838 D70 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D71 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D72 0.00204 0.00000 0.00000 0.00001 0.00001 0.00206 D73 -3.13248 0.00000 0.00000 0.00002 0.00002 -3.13247 D74 3.14008 0.00000 0.00000 0.00001 0.00001 3.14009 D75 0.00555 0.00000 0.00000 0.00001 0.00001 0.00556 D76 0.00991 0.00000 0.00000 0.00001 0.00001 0.00992 D77 -3.13001 0.00000 0.00000 0.00004 0.00004 -3.12997 D78 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D79 0.00456 0.00000 0.00000 0.00003 0.00003 0.00459 D80 1.11144 -0.00000 0.00000 -0.00017 -0.00017 1.11127 D81 -3.05192 -0.00000 0.00000 -0.00013 -0.00013 -3.05205 D82 -1.02710 -0.00000 0.00000 -0.00014 -0.00014 -1.02725 D83 -2.03225 -0.00000 0.00000 -0.00040 -0.00040 -2.03264 D84 0.08757 -0.00000 0.00000 -0.00035 -0.00035 0.08722 D85 2.11239 -0.00000 0.00000 -0.00037 -0.00037 2.11202 D86 2.90087 0.00000 0.00000 0.00028 0.00028 2.90115 D87 -0.22117 -0.00000 0.00000 0.00016 0.00016 -0.22102 D88 -0.23851 0.00000 0.00000 0.00051 0.00051 -0.23800 D89 2.92263 -0.00000 0.00000 0.00039 0.00039 2.92302 D90 -2.07712 0.00000 0.00000 -0.00018 -0.00018 -2.07730 D91 1.10985 0.00000 0.00000 -0.00019 -0.00019 1.10966 D92 2.09984 -0.00000 0.00000 -0.00022 -0.00022 2.09963 D93 -0.99637 -0.00000 0.00000 -0.00022 -0.00022 -0.99659 D94 0.05469 -0.00000 0.00000 -0.00020 -0.00020 0.05449 D95 -3.04152 -0.00000 0.00000 -0.00021 -0.00021 -3.04173 D96 -3.09843 -0.00000 0.00000 -0.00005 -0.00005 -3.09849 D97 0.03882 -0.00000 0.00000 -0.00005 -0.00005 0.03878 D98 -0.00134 -0.00000 0.00000 -0.00005 -0.00005 -0.00139 D99 3.13592 -0.00000 0.00000 -0.00004 -0.00004 3.13588 D100 3.09982 0.00000 0.00000 0.00004 0.00004 3.09987 D101 -0.04039 0.00000 0.00000 0.00003 0.00003 -0.04037 D102 0.00296 0.00000 0.00000 0.00003 0.00003 0.00299 D103 -3.13726 0.00000 0.00000 0.00002 0.00002 -3.13724 D104 -0.00086 0.00000 0.00000 0.00002 0.00002 -0.00084 D105 -3.14032 0.00000 0.00000 0.00002 0.00002 -3.14030 D106 -3.13812 0.00000 0.00000 0.00001 0.00001 -3.13811 D107 0.00561 0.00000 0.00000 0.00002 0.00002 0.00562 D108 0.00147 0.00000 0.00000 0.00002 0.00002 0.00149 D109 -3.14043 -0.00000 0.00000 -0.00001 -0.00001 -3.14043 D110 3.14092 0.00000 0.00000 0.00002 0.00002 3.14094 D111 -0.00097 -0.00000 0.00000 -0.00001 -0.00001 -0.00099 D112 0.00014 -0.00000 0.00000 -0.00004 -0.00004 0.00011 D113 3.13790 -0.00000 0.00000 -0.00001 -0.00001 3.13789 D114 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D115 -0.00339 0.00000 0.00000 0.00002 0.00002 -0.00337 D116 -0.00238 0.00000 0.00000 0.00001 0.00001 -0.00238 D117 3.13784 0.00000 0.00000 0.00002 0.00002 3.13786 D118 -3.14015 -0.00000 0.00000 -0.00002 -0.00002 -3.14017 D119 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D120 2.22231 -0.00000 0.00000 -0.00055 -0.00055 2.22176 D121 -1.02189 -0.00000 0.00000 -0.00050 -0.00050 -1.02240 D122 -0.93823 -0.00000 0.00000 -0.00043 -0.00043 -0.93866 D123 2.10075 -0.00000 0.00000 -0.00038 -0.00038 2.10037 D124 3.06550 0.00000 0.00000 0.00006 0.00006 3.06556 D125 -0.07876 0.00000 0.00000 0.00004 0.00004 -0.07871 D126 0.02415 0.00000 0.00000 0.00001 0.00001 0.02416 D127 -3.12010 -0.00000 0.00000 -0.00001 -0.00001 -3.12011 D128 -3.04152 -0.00000 0.00000 -0.00007 -0.00007 -3.04159 D129 0.08568 -0.00000 0.00000 -0.00007 -0.00007 0.08561 D130 -0.00351 -0.00000 0.00000 -0.00002 -0.00002 -0.00353 D131 3.12369 -0.00000 0.00000 -0.00002 -0.00002 3.12367 D132 -0.02549 -0.00000 0.00000 0.00000 0.00000 -0.02548 D133 3.12397 -0.00000 0.00000 -0.00002 -0.00002 3.12395 D134 3.11879 0.00000 0.00000 0.00002 0.00002 3.11881 D135 -0.01495 0.00000 0.00000 0.00000 0.00000 -0.01495 D136 0.00604 -0.00000 0.00000 -0.00001 -0.00001 0.00603 D137 -3.13130 0.00000 0.00000 -0.00000 -0.00000 -3.13130 D138 3.13975 0.00000 0.00000 0.00001 0.00001 3.13976 D139 0.00241 0.00000 0.00000 0.00002 0.00002 0.00243 D140 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D141 -3.12813 0.00000 0.00000 0.00002 0.00002 -3.12811 D142 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13126 D143 0.00921 0.00000 0.00000 0.00002 0.00002 0.00923 D144 -0.01582 0.00000 0.00000 0.00001 0.00001 -0.01581 D145 3.14009 0.00000 0.00000 0.00001 0.00001 3.14010 D146 3.12689 -0.00000 0.00000 -0.00001 -0.00001 3.12688 D147 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00039 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003822 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-1.300946D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,6) 1.534 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5372 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0909 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0924 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0894 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3409 -DE/DX = 0.0 ! ! R15 R(14,58) 1.018 -DE/DX = 0.0 ! ! R16 R(15,16) 1.5535 -DE/DX = 0.0 ! ! R17 R(15,57) 1.2322 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5309 -DE/DX = 0.0 ! ! R19 R(16,28) 1.4857 -DE/DX = 0.0 ! ! R20 R(16,56) 1.0896 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3936 -DE/DX = 0.0 ! ! R22 R(17,22) 1.398 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R24 R(18,27) 1.082 -DE/DX = 0.0 ! ! R25 R(19,20) 1.39 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0836 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3928 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3897 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0836 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4771 -DE/DX = 0.0 ! ! R33 R(28,43) 1.3598 -DE/DX = 0.0 ! ! R34 R(29,30) 1.5162 -DE/DX = 0.0 ! ! R35 R(29,41) 1.0859 -DE/DX = 0.0 ! ! R36 R(29,42) 1.0922 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3945 -DE/DX = 0.0 ! ! R38 R(30,35) 1.3974 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3932 -DE/DX = 0.0 ! ! R40 R(31,40) 1.0846 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3904 -DE/DX = 0.0 ! ! R42 R(32,39) 1.0835 -DE/DX = 0.0 ! ! R43 R(33,34) 1.3938 -DE/DX = 0.0 ! ! R44 R(33,38) 1.0834 -DE/DX = 0.0 ! ! R45 R(34,35) 1.3897 -DE/DX = 0.0 ! ! R46 R(34,37) 1.0835 -DE/DX = 0.0 ! ! R47 R(35,36) 1.0841 -DE/DX = 0.0 ! ! R48 R(43,44) 1.5027 -DE/DX = 0.0 ! ! R49 R(43,55) 1.238 -DE/DX = 0.0 ! ! R50 R(44,45) 1.3965 -DE/DX = 0.0 ! ! R51 R(44,49) 1.3965 -DE/DX = 0.0 ! ! R52 R(45,46) 1.3899 -DE/DX = 0.0 ! ! R53 R(45,54) 1.083 -DE/DX = 0.0 ! ! R54 R(46,47) 1.3927 -DE/DX = 0.0 ! ! R55 R(46,53) 1.0832 -DE/DX = 0.0 ! ! R56 R(47,48) 1.3919 -DE/DX = 0.0 ! ! R57 R(47,52) 1.0833 -DE/DX = 0.0 ! ! R58 R(48,49) 1.3911 -DE/DX = 0.0 ! ! R59 R(48,51) 1.0832 -DE/DX = 0.0 ! ! R60 R(49,50) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.627 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.6658 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.3319 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.6759 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.0735 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.3615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0988 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.6143 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.5849 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.6015 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5906 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2799 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.1107 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.0355 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.8907 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.501 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.0334 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1688 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.6463 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.8242 -DE/DX = 0.0 ! ! A21 A(1,10,13) 111.0206 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.0727 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.7326 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.465 -DE/DX = 0.0 ! ! A25 A(1,14,15) 126.7051 -DE/DX = 0.0 ! ! A26 A(1,14,58) 117.843 -DE/DX = 0.0 ! ! A27 A(15,14,58) 115.0484 -DE/DX = 0.0 ! ! A28 A(14,15,16) 116.909 -DE/DX = 0.0 ! ! A29 A(14,15,57) 125.1144 -DE/DX = 0.0 ! ! A30 A(16,15,57) 117.9641 -DE/DX = 0.0 ! ! A31 A(15,16,17) 113.4535 -DE/DX = 0.0 ! ! A32 A(15,16,28) 116.6087 -DE/DX = 0.0 ! ! A33 A(15,16,56) 101.9545 -DE/DX = 0.0 ! ! A34 A(17,16,28) 112.7858 -DE/DX = 0.0 ! ! A35 A(17,16,56) 106.1763 -DE/DX = 0.0 ! ! A36 A(28,16,56) 104.1586 -DE/DX = 0.0 ! ! A37 A(16,17,18) 122.7137 -DE/DX = 0.0 ! ! A38 A(16,17,22) 118.6713 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.5135 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.7045 -DE/DX = 0.0 ! ! A41 A(17,18,27) 120.3311 -DE/DX = 0.0 ! ! A42 A(19,18,27) 118.9634 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.3503 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.501 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.1482 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.3771 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.3393 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.2833 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.1463 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.1734 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.6791 -DE/DX = 0.0 ! ! A52 A(17,22,21) 120.9017 -DE/DX = 0.0 ! ! A53 A(17,22,23) 119.9062 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.1921 -DE/DX = 0.0 ! ! A55 A(16,28,29) 115.5074 -DE/DX = 0.0 ! ! A56 A(16,28,43) 120.9726 -DE/DX = 0.0 ! ! A57 A(29,28,43) 123.5198 -DE/DX = 0.0 ! ! A58 A(28,29,30) 114.1827 -DE/DX = 0.0 ! ! A59 A(28,29,41) 107.7651 -DE/DX = 0.0 ! ! A60 A(28,29,42) 108.7404 -DE/DX = 0.0 ! ! A61 A(30,29,41) 109.1717 -DE/DX = 0.0 ! ! A62 A(30,29,42) 109.4454 -DE/DX = 0.0 ! ! A63 A(41,29,42) 107.3067 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.3033 -DE/DX = 0.0 ! ! A65 A(29,30,35) 120.7983 -DE/DX = 0.0 ! ! A66 A(31,30,35) 118.8485 -DE/DX = 0.0 ! ! A67 A(30,31,32) 120.7219 -DE/DX = 0.0 ! ! A68 A(30,31,40) 119.6207 -DE/DX = 0.0 ! ! A69 A(32,31,40) 119.657 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.0054 -DE/DX = 0.0 ! ! A71 A(31,32,39) 119.811 -DE/DX = 0.0 ! ! A72 A(33,32,39) 120.1835 -DE/DX = 0.0 ! ! A73 A(32,33,34) 119.6798 -DE/DX = 0.0 ! ! A74 A(32,33,38) 120.197 -DE/DX = 0.0 ! ! A75 A(34,33,38) 120.1232 -DE/DX = 0.0 ! ! A76 A(33,34,35) 120.1656 -DE/DX = 0.0 ! ! A77 A(33,34,37) 120.026 -DE/DX = 0.0 ! ! A78 A(35,34,37) 119.808 -DE/DX = 0.0 ! ! A79 A(30,35,34) 120.5787 -DE/DX = 0.0 ! ! A80 A(30,35,36) 119.8597 -DE/DX = 0.0 ! ! A81 A(34,35,36) 119.5616 -DE/DX = 0.0 ! ! A82 A(28,43,44) 119.9598 -DE/DX = 0.0 ! ! A83 A(28,43,55) 121.5693 -DE/DX = 0.0 ! ! A84 A(44,43,55) 118.4618 -DE/DX = 0.0 ! ! A85 A(43,44,45) 118.5176 -DE/DX = 0.0 ! ! A86 A(43,44,49) 121.7385 -DE/DX = 0.0 ! ! A87 A(45,44,49) 119.485 -DE/DX = 0.0 ! ! A88 A(44,45,46) 120.2337 -DE/DX = 0.0 ! ! A89 A(44,45,54) 119.5608 -DE/DX = 0.0 ! ! A90 A(46,45,54) 120.2053 -DE/DX = 0.0 ! ! A91 A(45,46,47) 120.0905 -DE/DX = 0.0 ! ! A92 A(45,46,53) 119.7806 -DE/DX = 0.0 ! ! A93 A(47,46,53) 120.1273 -DE/DX = 0.0 ! ! A94 A(46,47,48) 119.8751 -DE/DX = 0.0 ! ! A95 A(46,47,52) 120.0752 -DE/DX = 0.0 ! ! A96 A(48,47,52) 120.0493 -DE/DX = 0.0 ! ! A97 A(47,48,49) 120.1321 -DE/DX = 0.0 ! ! A98 A(47,48,51) 120.165 -DE/DX = 0.0 ! ! A99 A(49,48,51) 119.7028 -DE/DX = 0.0 ! ! A100 A(44,49,48) 120.1624 -DE/DX = 0.0 ! ! A101 A(44,49,50) 120.1522 -DE/DX = 0.0 ! ! A102 A(48,49,50) 119.6803 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.0336 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.9355 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 58.3744 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.8646 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.1664 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 179.4762 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 62.5704 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -177.3986 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -58.0888 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -179.4533 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -58.5952 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 61.0362 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 58.8491 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 179.7072 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.6614 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.3326 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.5255 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -179.843 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -178.4009 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -59.1763 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.7716 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -57.328 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 61.8966 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -178.1555 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 59.1813 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 178.4059 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -61.6462 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -59.9326 -DE/DX = 0.0 ! ! D29 D(2,1,14,58) 127.754 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -178.5889 -DE/DX = 0.0 ! ! D31 D(6,1,14,58) 9.0977 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) 62.6809 -DE/DX = 0.0 ! ! D33 D(10,1,14,58) -109.6325 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) -178.179 -DE/DX = 0.0 ! ! D35 D(1,14,15,57) 0.5056 -DE/DX = 0.0 ! ! D36 D(58,14,15,16) -5.6803 -DE/DX = 0.0 ! ! D37 D(58,14,15,57) 173.0043 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 85.4356 -DE/DX = 0.0 ! ! D39 D(14,15,16,28) -48.1559 -DE/DX = 0.0 ! ! D40 D(14,15,16,56) -160.844 -DE/DX = 0.0 ! ! D41 D(57,15,16,17) -93.3461 -DE/DX = 0.0 ! ! D42 D(57,15,16,28) 133.0623 -DE/DX = 0.0 ! ! D43 D(57,15,16,56) 20.3742 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) -3.301 -DE/DX = 0.0 ! ! D45 D(15,16,17,22) 172.9789 -DE/DX = 0.0 ! ! D46 D(28,16,17,18) 132.081 -DE/DX = 0.0 ! ! D47 D(28,16,17,22) -51.6392 -DE/DX = 0.0 ! ! D48 D(56,16,17,18) -114.4593 -DE/DX = 0.0 ! ! D49 D(56,16,17,22) 61.8205 -DE/DX = 0.0 ! ! D50 D(15,16,28,29) -100.5981 -DE/DX = 0.0 ! ! D51 D(15,16,28,43) 79.5314 -DE/DX = 0.0 ! ! D52 D(17,16,28,29) 125.5125 -DE/DX = 0.0 ! ! D53 D(17,16,28,43) -54.3581 -DE/DX = 0.0 ! ! D54 D(56,16,28,29) 10.8284 -DE/DX = 0.0 ! ! D55 D(56,16,28,43) -169.0422 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 176.977 -DE/DX = 0.0 ! ! D57 D(16,17,18,27) -3.3943 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) 0.6916 -DE/DX = 0.0 ! ! D59 D(22,17,18,27) -179.6797 -DE/DX = 0.0 ! ! D60 D(16,17,22,21) -177.403 -DE/DX = 0.0 ! ! D61 D(16,17,22,23) 2.4986 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) -0.965 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) 178.9367 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) -0.023 -DE/DX = 0.0 ! ! D65 D(17,18,19,26) 179.7295 -DE/DX = 0.0 ! ! D66 D(27,18,19,20) -179.6567 -DE/DX = 0.0 ! ! D67 D(27,18,19,26) 0.0959 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) -0.3882 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) 179.8161 -DE/DX = 0.0 ! ! D70 D(26,19,20,21) 179.8609 -DE/DX = 0.0 ! ! D71 D(26,19,20,25) 0.0652 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) 0.1179 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) -179.4771 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) 179.9137 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) 0.3187 -DE/DX = 0.0 ! ! D76 D(20,21,22,17) 0.5684 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) -179.334 -DE/DX = 0.0 ! ! D78 D(24,21,22,17) -179.8346 -DE/DX = 0.0 ! ! D79 D(24,21,22,23) 0.2631 -DE/DX = 0.0 ! ! D80 D(16,28,29,30) 63.6712 -DE/DX = 0.0 ! ! D81 D(16,28,29,41) -174.8696 -DE/DX = 0.0 ! ! D82 D(16,28,29,42) -58.8569 -DE/DX = 0.0 ! ! D83 D(43,28,29,30) -116.4618 -DE/DX = 0.0 ! ! D84 D(43,28,29,41) 4.9973 -DE/DX = 0.0 ! ! D85 D(43,28,29,42) 121.01 -DE/DX = 0.0 ! ! D86 D(16,28,43,44) 166.2237 -DE/DX = 0.0 ! ! D87 D(16,28,43,55) -12.6633 -DE/DX = 0.0 ! ! D88 D(29,28,43,44) -13.6362 -DE/DX = 0.0 ! ! D89 D(29,28,43,55) 167.4768 -DE/DX = 0.0 ! ! D90 D(28,29,30,31) -119.0207 -DE/DX = 0.0 ! ! D91 D(28,29,30,35) 63.5788 -DE/DX = 0.0 ! ! D92 D(41,29,30,31) 120.2999 -DE/DX = 0.0 ! ! D93 D(41,29,30,35) -57.1006 -DE/DX = 0.0 ! ! D94 D(42,29,30,31) 3.122 -DE/DX = 0.0 ! ! D95 D(42,29,30,35) -174.2785 -DE/DX = 0.0 ! ! D96 D(29,30,31,32) -177.5302 -DE/DX = 0.0 ! ! D97 D(29,30,31,40) 2.2217 -DE/DX = 0.0 ! ! D98 D(35,30,31,32) -0.0794 -DE/DX = 0.0 ! ! D99 D(35,30,31,40) 179.6725 -DE/DX = 0.0 ! ! D100 D(29,30,35,34) 177.6092 -DE/DX = 0.0 ! ! D101 D(29,30,35,36) -2.3128 -DE/DX = 0.0 ! ! D102 D(31,30,35,34) 0.1715 -DE/DX = 0.0 ! ! D103 D(31,30,35,36) -179.7506 -DE/DX = 0.0 ! ! D104 D(30,31,32,33) -0.0483 -DE/DX = 0.0 ! ! D105 D(30,31,32,39) -179.9259 -DE/DX = 0.0 ! ! D106 D(40,31,32,33) -179.8002 -DE/DX = 0.0 ! ! D107 D(40,31,32,39) 0.3222 -DE/DX = 0.0 ! ! D108 D(31,32,33,34) 0.0854 -DE/DX = 0.0 ! ! D109 D(31,32,33,38) -179.9336 -DE/DX = 0.0 ! ! D110 D(39,32,33,34) 179.9626 -DE/DX = 0.0 ! ! D111 D(39,32,33,38) -0.0565 -DE/DX = 0.0 ! ! D112 D(32,33,34,35) 0.006 -DE/DX = 0.0 ! ! D113 D(32,33,34,37) 179.788 -DE/DX = 0.0 ! ! D114 D(38,33,34,35) -179.9749 -DE/DX = 0.0 ! ! D115 D(38,33,34,37) -0.1929 -DE/DX = 0.0 ! ! D116 D(33,34,35,30) -0.1361 -DE/DX = 0.0 ! ! D117 D(33,34,35,36) 179.7862 -DE/DX = 0.0 ! ! D118 D(37,34,35,30) -179.9186 -DE/DX = 0.0 ! ! D119 D(37,34,35,36) 0.0037 -DE/DX = 0.0 ! ! D120 D(28,43,44,45) 127.2973 -DE/DX = 0.0 ! ! D121 D(28,43,44,49) -58.5791 -DE/DX = 0.0 ! ! D122 D(55,43,44,45) -53.7814 -DE/DX = 0.0 ! ! D123 D(55,43,44,49) 120.3423 -DE/DX = 0.0 ! ! D124 D(43,44,45,46) 175.6437 -DE/DX = 0.0 ! ! D125 D(43,44,45,54) -4.51 -DE/DX = 0.0 ! ! D126 D(49,44,45,46) 1.3845 -DE/DX = 0.0 ! ! D127 D(49,44,45,54) -178.7692 -DE/DX = 0.0 ! ! D128 D(43,44,49,48) -174.2704 -DE/DX = 0.0 ! ! D129 D(43,44,49,50) 4.9051 -DE/DX = 0.0 ! ! D130 D(45,44,49,48) -0.2023 -DE/DX = 0.0 ! ! D131 D(45,44,49,50) 178.9733 -DE/DX = 0.0 ! ! D132 D(44,45,46,47) -1.4602 -DE/DX = 0.0 ! ! D133 D(44,45,46,53) 178.9889 -DE/DX = 0.0 ! ! D134 D(54,45,46,47) 178.6946 -DE/DX = 0.0 ! ! D135 D(54,45,46,53) -0.8563 -DE/DX = 0.0 ! ! D136 D(45,46,47,48) 0.3457 -DE/DX = 0.0 ! ! D137 D(45,46,47,52) -179.4103 -DE/DX = 0.0 ! ! D138 D(53,46,47,48) 179.895 -DE/DX = 0.0 ! ! D139 D(53,46,47,52) 0.139 -DE/DX = 0.0 ! ! D140 D(46,47,48,49) 0.8362 -DE/DX = 0.0 ! ! D141 D(46,47,48,51) -179.2273 -DE/DX = 0.0 ! ! D142 D(52,47,48,49) -179.4077 -DE/DX = 0.0 ! ! D143 D(52,47,48,51) 0.5287 -DE/DX = 0.0 ! ! D144 D(47,48,49,44) -0.9061 -DE/DX = 0.0 ! ! D145 D(47,48,49,50) 179.9145 -DE/DX = 0.0 ! ! D146 D(51,48,49,44) 179.1572 -DE/DX = 0.0 ! ! D147 D(51,48,49,50) -0.0223 -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 0.215945D+01 0.548877D+01 0.183086D+02 x -0.899790D+00 -0.228704D+01 -0.762874D+01 y -0.182845D+01 -0.464745D+01 -0.155022D+02 z 0.714408D+00 0.181584D+01 0.605701D+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 0.439028D+03 0.650572D+02 0.723859D+02 aniso 0.516294D+02 0.765068D+01 0.851253D+01 xx 0.434857D+03 0.644392D+02 0.716982D+02 yx 0.339947D+01 0.503749D+00 0.560496D+00 yy 0.446236D+03 0.661253D+02 0.735744D+02 zx -0.113311D+02 -0.167910D+01 -0.186825D+01 zy 0.266326D+02 0.394654D+01 0.439111D+01 zz 0.435991D+03 0.646072D+02 0.718852D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.23566539 0.61993979 0.33391806 6 1.78793845 3.05048146 0.65525865 1 3.70040377 2.80863188 -0.06472163 1 0.88481735 4.59122833 -0.37944675 1 1.89688027 3.58387827 2.64540919 6 -2.42768217 1.01644422 1.40773770 1 -3.56826749 -0.69492746 1.21883744 1 -2.35192222 1.53618017 3.40441983 1 -3.37790572 2.53280506 0.38441182 6 0.05970504 -0.12097120 -2.46932066 1 -1.08946641 -1.81996008 -2.70240854 1 -0.82652005 1.40367660 -3.54210398 1 1.92812808 -0.47311291 -3.25873991 7 1.37202699 -1.46712900 1.82580443 6 3.70841019 -2.41387632 1.57007204 6 4.42789571 -4.66447550 3.31215220 6 3.63088716 -7.23756170 2.25715298 6 2.27188746 -7.49810011 0.01643296 6 1.68959565 -9.88386715 -0.93312504 6 2.45955033 -12.04538639 0.34532383 6 3.83271914 -11.80481557 2.57785550 6 4.41990165 -9.42277866 3.51494003 1 5.50718504 -9.26958867 5.24339958 1 4.45895942 -13.47355243 3.58583962 1 2.00178436 -13.90025948 -0.39036367 1 0.62390784 -10.04356909 -2.67425898 1 1.64241282 -5.84413308 -1.00774061 7 3.83971928 -4.37932333 6.04252840 6 5.99524730 -3.67271795 7.66916249 6 7.11230092 -1.09957837 7.08543442 6 9.62553929 -0.88297758 6.32298009 6 10.69652716 1.48012451 5.87586199 6 9.25626094 3.65565835 6.18699486 6 6.74309068 3.45789359 6.94987931 6 5.68175527 1.09788054 7.39777110 1 3.72703811 0.96590399 7.99691986 1 5.61294189 5.14659501 7.20187151 1 10.08260958 5.49628963 5.83891340 1 12.65138189 1.61585499 5.28221184 1 10.76051382 -2.57255937 6.08292285 1 5.34596072 -3.69959913 9.61556918 1 7.46114309 -5.11464399 7.49088793 6 1.45813310 -4.76057394 6.92905249 6 1.01183504 -5.04229393 9.71921948 6 -0.80042178 -3.50497767 10.86687226 6 -1.38991805 -3.82530322 13.40632603 6 -0.21588830 -5.72088105 14.80455069 6 1.55971847 -7.28612140 13.65769894 6 2.18677222 -6.93913431 11.12846608 1 3.57241105 -8.16360152 10.25055664 1 2.46088764 -8.77834386 14.73058300 1 -0.68897433 -5.98173553 16.77911832 1 -2.77531759 -2.60481929 14.29028352 1 -1.74039134 -2.05807799 9.76619697 8 -0.37497318 -4.92301094 5.48468942 1 6.48496284 -4.62437758 3.23320296 8 5.29651194 -1.66635534 0.03990955 1 0.22825747 -2.43569077 3.03172257 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.215945D+01 0.548877D+01 0.183086D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.215945D+01 0.548877D+01 0.183086D+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 0.439028D+03 0.650572D+02 0.723859D+02 aniso 0.516294D+02 0.765068D+01 0.851253D+01 xx 0.420192D+03 0.622660D+02 0.692802D+02 yx -0.733905D+01 -0.108753D+01 -0.121005D+01 yy 0.463151D+03 0.686319D+02 0.763633D+02 zx -0.124411D+02 -0.184358D+01 -0.205126D+01 zy -0.140550D+02 -0.208273D+01 -0.231736D+01 zz 0.433741D+03 0.642738D+02 0.715143D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C26H28N2O2\ESSELMAN\11- Jul-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C26H28O2N2 Ugi Model CREST 2\\0,1\C,-0.0521572928,-0. 0313483079,0.3881942372\C,0.2502808569,0.2002099617,1.8757588502\H,1.3 229656229,0.1954779068,2.0630393074\H,-0.1532810452,1.1666217647,2.185 8359413\H,-0.2132378222,-0.5765851601,2.4871862744\C,-1.570069898,-0.0 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IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 2 days 9 hours 43 minutes 4.9 seconds. Elapsed time: 0 days 3 hours 37 minutes 27.6 seconds. File lengths (MBytes): RWF= 4546 Int= 0 D2E= 0 Chk= 98 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 11 20:04:36 2025.