Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/408798/Gau-73699.inp" -scrdir="/scratch/webmo-1704971/408798/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 73702. 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision 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 23-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- C28H26BrOP E isomer oxaphosphetane conf 2 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 C 3 B9 2 A8 1 D7 0 H 10 B10 3 A9 2 D8 0 H 10 B11 3 A10 2 D9 0 H 10 B12 3 A11 2 D10 0 C 3 B13 2 A12 1 D11 0 C 14 B14 3 A13 2 D12 0 C 15 B15 14 A14 3 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 3 A17 2 D16 0 H 19 B19 14 A18 3 D17 0 Br 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 3 D21 0 C 1 B24 2 A23 3 D22 0 C 25 B25 1 A24 2 D23 0 C 26 B26 25 A25 1 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 C 25 B29 1 A28 2 D27 0 H 30 B30 25 A29 1 D28 0 H 29 B31 28 A30 27 D29 0 H 28 B32 27 A31 26 D30 0 H 27 B33 26 A32 25 D31 0 H 26 B34 25 A33 1 D32 0 C 1 B35 2 A34 3 D33 0 C 36 B36 1 A35 2 D34 0 C 37 B37 36 A36 1 D35 0 C 38 B38 37 A37 36 D36 0 C 39 B39 38 A38 37 D37 0 C 36 B40 1 A39 2 D38 0 H 41 B41 36 A40 1 D39 0 H 40 B42 39 A41 38 D40 0 H 39 B43 38 A42 37 D41 0 H 38 B44 37 A43 36 D42 0 H 37 B45 36 A44 1 D43 0 C 1 B46 2 A45 3 D44 0 C 47 B47 1 A46 2 D45 0 C 48 B48 47 A47 1 D46 0 C 49 B49 48 A48 47 D47 0 C 50 B50 49 A49 48 D48 0 C 47 B51 1 A50 2 D49 0 H 52 B52 47 A51 1 D50 0 H 51 B53 50 A52 49 D51 0 H 50 B54 49 A53 48 D52 0 H 49 B55 48 A54 47 D53 0 H 48 B56 47 A55 1 D54 0 Variables: B1 1.68875 B2 1.45706 B3 1.5397 B4 1.52219 B5 1.09595 B6 1.09011 B7 1.09238 B8 1.0901 B9 1.53037 B10 1.09156 B11 1.08983 B12 1.09143 B13 1.52456 B14 1.39305 B15 1.3919 B16 1.38948 B17 1.38786 B18 1.3983 B19 1.08223 B20 1.92231 B21 1.08135 B22 1.08369 B23 1.08078 B24 1.85584 B25 1.39781 B26 1.39005 B27 1.39137 B28 1.38987 B29 1.39498 B30 1.08189 B31 1.08386 B32 1.08345 B33 1.08375 B34 1.08382 B35 1.92424 B36 1.39805 B37 1.39477 B38 1.38848 B39 1.39208 B40 1.40013 B41 1.08384 B42 1.08408 B43 1.08381 B44 1.0843 B45 1.07964 B46 1.87425 B47 1.39697 B48 1.39232 B49 1.38873 B50 1.3918 B51 1.4006 B52 1.08171 B53 1.08377 B54 1.08356 B55 1.08365 B56 1.08115 A1 101.97558 A2 97.05595 A3 118.7617 A4 111.27996 A5 113.04564 A6 110.96283 A7 109.38848 A8 108.26165 A9 109.55896 A10 111.04949 A11 111.11506 A12 109.85568 A13 122.02673 A14 120.51383 A15 120.86121 A16 118.2281 A17 119.19476 A18 120.45977 A19 119.22449 A20 121.06326 A21 119.80319 A22 119.31812 A23 117.7781 A24 116.8774 A25 120.75455 A26 120.17673 A27 119.46558 A28 124.42313 A29 120.53674 A30 120.09963 A31 120.26888 A32 119.67022 A33 119.79126 A34 87.97331 A35 124.76263 A36 121.2646 A37 120.40905 A38 119.17958 A39 117.89137 A40 119.88904 A41 120.15344 A42 120.45525 A43 119.50851 A44 119.67445 A45 129.77199 A46 121.21503 A47 120.96761 A48 120.30875 A49 119.42438 A50 120.58853 A51 120.31528 A52 120.17646 A53 120.34476 A54 119.51835 A55 119.99874 D1 2.8291 D2 -128.48732 D3 -62.95787 D4 58.32039 D5 178.46207 D6 105.65291 D7 -118.42732 D8 -61.30281 D9 58.56405 D10 179.38346 D11 121.53037 D12 -167.67649 D13 179.04043 D14 -0.12209 D15 0.0525 D16 11.23137 D17 1.42283 D18 179.79606 D19 179.93373 D20 179.83117 D21 -1.35669 D22 87.89877 D23 19.86273 D24 -177.74534 D25 -0.74651 D26 0.03921 D27 -158.51536 D28 -2.89113 D29 -179.20669 D30 -179.53553 D31 179.92513 D32 3.25603 D33 -179.04952 D34 13.49345 D35 179.20983 D36 0.02093 D37 -0.00517 D38 -167.28043 D39 0.72218 D40 179.88249 D41 179.8498 D42 179.85487 D43 -1.23458 D44 -84.88522 D45 -58.27634 D46 175.40097 D47 1.31302 D48 -1.44783 D49 116.30857 D50 2.17349 D51 -179.4109 D52 179.16877 D53 -179.12628 D54 -4.62244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6887 estimate D2E/DX2 ! ! R2 R(1,4) 2.002 estimate D2E/DX2 ! ! R3 R(1,25) 1.8558 estimate D2E/DX2 ! ! R4 R(1,36) 1.9242 estimate D2E/DX2 ! ! R5 R(1,47) 1.8743 estimate D2E/DX2 ! ! R6 R(2,3) 1.4571 estimate D2E/DX2 ! ! R7 R(3,4) 1.5397 estimate D2E/DX2 ! ! R8 R(3,10) 1.5304 estimate D2E/DX2 ! ! R9 R(3,14) 1.5246 estimate D2E/DX2 ! ! R10 R(4,5) 1.5222 estimate D2E/DX2 ! ! R11 R(4,9) 1.0901 estimate D2E/DX2 ! ! R12 R(5,6) 1.0959 estimate D2E/DX2 ! ! R13 R(5,7) 1.0901 estimate D2E/DX2 ! ! R14 R(5,8) 1.0924 estimate D2E/DX2 ! ! R15 R(10,11) 1.0916 estimate D2E/DX2 ! ! R16 R(10,12) 1.0898 estimate D2E/DX2 ! ! R17 R(10,13) 1.0914 estimate D2E/DX2 ! ! R18 R(14,15) 1.3931 estimate D2E/DX2 ! ! R19 R(14,19) 1.3983 estimate D2E/DX2 ! ! R20 R(15,16) 1.3919 estimate D2E/DX2 ! ! R21 R(15,24) 1.0808 estimate D2E/DX2 ! ! R22 R(16,17) 1.3895 estimate D2E/DX2 ! ! R23 R(16,23) 1.0837 estimate D2E/DX2 ! ! R24 R(17,18) 1.3879 estimate D2E/DX2 ! ! R25 R(17,22) 1.0814 estimate D2E/DX2 ! ! R26 R(18,19) 1.3849 estimate D2E/DX2 ! ! R27 R(18,21) 1.9223 estimate D2E/DX2 ! ! R28 R(19,20) 1.0822 estimate D2E/DX2 ! ! R29 R(25,26) 1.3978 estimate D2E/DX2 ! ! R30 R(25,30) 1.395 estimate D2E/DX2 ! ! R31 R(26,27) 1.3901 estimate D2E/DX2 ! ! R32 R(26,35) 1.0838 estimate D2E/DX2 ! ! R33 R(27,28) 1.3914 estimate D2E/DX2 ! ! R34 R(27,34) 1.0838 estimate D2E/DX2 ! ! R35 R(28,29) 1.3899 estimate D2E/DX2 ! ! R36 R(28,33) 1.0835 estimate D2E/DX2 ! ! R37 R(29,30) 1.3926 estimate D2E/DX2 ! ! R38 R(29,32) 1.0839 estimate D2E/DX2 ! ! R39 R(30,31) 1.0819 estimate D2E/DX2 ! ! R40 R(36,37) 1.3981 estimate D2E/DX2 ! ! R41 R(36,41) 1.4001 estimate D2E/DX2 ! ! R42 R(37,38) 1.3948 estimate D2E/DX2 ! ! R43 R(37,46) 1.0796 estimate D2E/DX2 ! ! R44 R(38,39) 1.3885 estimate D2E/DX2 ! ! R45 R(38,45) 1.0843 estimate D2E/DX2 ! ! R46 R(39,40) 1.3921 estimate D2E/DX2 ! ! R47 R(39,44) 1.0838 estimate D2E/DX2 ! ! R48 R(40,41) 1.3891 estimate D2E/DX2 ! ! R49 R(40,43) 1.0841 estimate D2E/DX2 ! ! R50 R(41,42) 1.0838 estimate D2E/DX2 ! ! R51 R(47,48) 1.397 estimate D2E/DX2 ! ! R52 R(47,52) 1.4006 estimate D2E/DX2 ! ! R53 R(48,49) 1.3923 estimate D2E/DX2 ! ! R54 R(48,57) 1.0812 estimate D2E/DX2 ! ! R55 R(49,50) 1.3887 estimate D2E/DX2 ! ! R56 R(49,56) 1.0836 estimate D2E/DX2 ! ! R57 R(50,51) 1.3918 estimate D2E/DX2 ! ! R58 R(50,55) 1.0836 estimate D2E/DX2 ! ! R59 R(51,52) 1.389 estimate D2E/DX2 ! ! R60 R(51,54) 1.0838 estimate D2E/DX2 ! ! R61 R(52,53) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,4) 74.43 estimate D2E/DX2 ! ! A2 A(2,1,25) 117.7781 estimate D2E/DX2 ! ! A3 A(2,1,36) 87.9733 estimate D2E/DX2 ! ! A4 A(2,1,47) 129.772 estimate D2E/DX2 ! ! A5 A(4,1,25) 97.3065 estimate D2E/DX2 ! ! A6 A(4,1,36) 162.1224 estimate D2E/DX2 ! ! A7 A(4,1,47) 94.4115 estimate D2E/DX2 ! ! A8 A(25,1,36) 93.6439 estimate D2E/DX2 ! ! A9 A(25,1,47) 112.1164 estimate D2E/DX2 ! ! A10 A(36,1,47) 94.4967 estimate D2E/DX2 ! ! A11 A(1,2,3) 101.9756 estimate D2E/DX2 ! ! A12 A(2,3,4) 97.056 estimate D2E/DX2 ! ! A13 A(2,3,10) 108.2616 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.8557 estimate D2E/DX2 ! ! A15 A(4,3,10) 116.7766 estimate D2E/DX2 ! ! A16 A(4,3,14) 113.9883 estimate D2E/DX2 ! ! A17 A(10,3,14) 109.9213 estimate D2E/DX2 ! ! A18 A(1,4,3) 86.442 estimate D2E/DX2 ! ! A19 A(1,4,5) 123.091 estimate D2E/DX2 ! ! A20 A(1,4,9) 108.1437 estimate D2E/DX2 ! ! A21 A(3,4,5) 118.7617 estimate D2E/DX2 ! ! A22 A(3,4,9) 109.3885 estimate D2E/DX2 ! ! A23 A(5,4,9) 108.9459 estimate D2E/DX2 ! ! A24 A(4,5,6) 111.28 estimate D2E/DX2 ! ! A25 A(4,5,7) 113.0456 estimate D2E/DX2 ! ! A26 A(4,5,8) 110.9628 estimate D2E/DX2 ! ! A27 A(6,5,7) 107.6447 estimate D2E/DX2 ! ! A28 A(6,5,8) 106.644 estimate D2E/DX2 ! ! A29 A(7,5,8) 106.9437 estimate D2E/DX2 ! ! A30 A(3,10,11) 109.559 estimate D2E/DX2 ! ! A31 A(3,10,12) 111.0495 estimate D2E/DX2 ! ! A32 A(3,10,13) 111.1151 estimate D2E/DX2 ! ! A33 A(11,10,12) 108.5236 estimate D2E/DX2 ! ! A34 A(11,10,13) 108.0451 estimate D2E/DX2 ! ! A35 A(12,10,13) 108.4606 estimate D2E/DX2 ! ! A36 A(3,14,15) 122.0267 estimate D2E/DX2 ! ! A37 A(3,14,19) 119.1948 estimate D2E/DX2 ! ! A38 A(15,14,19) 118.7697 estimate D2E/DX2 ! ! A39 A(14,15,16) 120.5138 estimate D2E/DX2 ! ! A40 A(14,15,24) 119.3181 estimate D2E/DX2 ! ! A41 A(16,15,24) 120.1669 estimate D2E/DX2 ! ! A42 A(15,16,17) 120.8612 estimate D2E/DX2 ! ! A43 A(15,16,23) 119.8032 estimate D2E/DX2 ! ! A44 A(17,16,23) 119.3356 estimate D2E/DX2 ! ! A45 A(16,17,18) 118.2281 estimate D2E/DX2 ! ! A46 A(16,17,22) 121.0633 estimate D2E/DX2 ! ! A47 A(18,17,22) 120.7085 estimate D2E/DX2 ! ! A48 A(17,18,19) 121.6871 estimate D2E/DX2 ! ! A49 A(17,18,21) 119.2245 estimate D2E/DX2 ! ! A50 A(19,18,21) 119.0881 estimate D2E/DX2 ! ! A51 A(14,19,18) 119.9399 estimate D2E/DX2 ! ! A52 A(14,19,20) 120.4598 estimate D2E/DX2 ! ! A53 A(18,19,20) 119.5989 estimate D2E/DX2 ! ! A54 A(1,25,26) 116.8774 estimate D2E/DX2 ! ! A55 A(1,25,30) 124.4231 estimate D2E/DX2 ! ! A56 A(26,25,30) 118.6802 estimate D2E/DX2 ! ! A57 A(25,26,27) 120.7546 estimate D2E/DX2 ! ! A58 A(25,26,35) 119.7913 estimate D2E/DX2 ! ! A59 A(27,26,35) 119.4467 estimate D2E/DX2 ! ! A60 A(26,27,28) 120.1767 estimate D2E/DX2 ! ! A61 A(26,27,34) 119.6702 estimate D2E/DX2 ! ! A62 A(28,27,34) 120.1496 estimate D2E/DX2 ! ! A63 A(27,28,29) 119.4656 estimate D2E/DX2 ! ! A64 A(27,28,33) 120.2689 estimate D2E/DX2 ! ! A65 A(29,28,33) 120.2642 estimate D2E/DX2 ! ! A66 A(28,29,30) 120.365 estimate D2E/DX2 ! ! A67 A(28,29,32) 120.0996 estimate D2E/DX2 ! ! A68 A(30,29,32) 119.5352 estimate D2E/DX2 ! ! A69 A(25,30,29) 120.5503 estimate D2E/DX2 ! ! A70 A(25,30,31) 120.5367 estimate D2E/DX2 ! ! A71 A(29,30,31) 118.9018 estimate D2E/DX2 ! ! A72 A(1,36,37) 124.7626 estimate D2E/DX2 ! ! A73 A(1,36,41) 117.8914 estimate D2E/DX2 ! ! A74 A(37,36,41) 117.3417 estimate D2E/DX2 ! ! A75 A(36,37,38) 121.2646 estimate D2E/DX2 ! ! A76 A(36,37,46) 119.6745 estimate D2E/DX2 ! ! A77 A(38,37,46) 119.0595 estimate D2E/DX2 ! ! A78 A(37,38,39) 120.409 estimate D2E/DX2 ! ! A79 A(37,38,45) 119.5085 estimate D2E/DX2 ! ! A80 A(39,38,45) 120.0822 estimate D2E/DX2 ! ! A81 A(38,39,40) 119.1796 estimate D2E/DX2 ! ! A82 A(38,39,44) 120.4552 estimate D2E/DX2 ! ! A83 A(40,39,44) 120.365 estimate D2E/DX2 ! ! A84 A(39,40,41) 120.0882 estimate D2E/DX2 ! ! A85 A(39,40,43) 120.1534 estimate D2E/DX2 ! ! A86 A(41,40,43) 119.7583 estimate D2E/DX2 ! ! A87 A(36,41,40) 121.7169 estimate D2E/DX2 ! ! A88 A(36,41,42) 119.889 estimate D2E/DX2 ! ! A89 A(40,41,42) 118.3941 estimate D2E/DX2 ! ! A90 A(1,47,48) 121.215 estimate D2E/DX2 ! ! A91 A(1,47,52) 120.5885 estimate D2E/DX2 ! ! A92 A(48,47,52) 117.9831 estimate D2E/DX2 ! ! A93 A(47,48,49) 120.9676 estimate D2E/DX2 ! ! A94 A(47,48,57) 119.9987 estimate D2E/DX2 ! ! A95 A(49,48,57) 119.0336 estimate D2E/DX2 ! ! A96 A(48,49,50) 120.3088 estimate D2E/DX2 ! ! A97 A(48,49,56) 119.5183 estimate D2E/DX2 ! ! A98 A(50,49,56) 120.1714 estimate D2E/DX2 ! ! A99 A(49,50,51) 119.4244 estimate D2E/DX2 ! ! A100 A(49,50,55) 120.3448 estimate D2E/DX2 ! ! A101 A(51,50,55) 120.228 estimate D2E/DX2 ! ! A102 A(50,51,52) 120.112 estimate D2E/DX2 ! ! A103 A(50,51,54) 120.1765 estimate D2E/DX2 ! ! A104 A(52,51,54) 119.704 estimate D2E/DX2 ! ! A105 A(47,52,51) 121.1423 estimate D2E/DX2 ! ! A106 A(47,52,53) 120.3153 estimate D2E/DX2 ! ! A107 A(51,52,53) 118.5406 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -2.2413 estimate D2E/DX2 ! ! D2 D(25,1,2,3) 87.8988 estimate D2E/DX2 ! ! D3 D(36,1,2,3) -179.0495 estimate D2E/DX2 ! ! D4 D(47,1,2,3) -84.8852 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 2.0787 estimate D2E/DX2 ! ! D6 D(2,1,4,5) 124.4165 estimate D2E/DX2 ! ! D7 D(2,1,4,9) -107.1682 estimate D2E/DX2 ! ! D8 D(25,1,4,3) -114.7957 estimate D2E/DX2 ! ! D9 D(25,1,4,5) 7.5421 estimate D2E/DX2 ! ! D10 D(25,1,4,9) 135.9574 estimate D2E/DX2 ! ! D11 D(36,1,4,3) 12.5217 estimate D2E/DX2 ! ! D12 D(36,1,4,5) 134.8594 estimate D2E/DX2 ! ! D13 D(36,1,4,9) -96.7252 estimate D2E/DX2 ! ! D14 D(47,1,4,3) 132.213 estimate D2E/DX2 ! ! D15 D(47,1,4,5) -105.4492 estimate D2E/DX2 ! ! D16 D(47,1,4,9) 22.9661 estimate D2E/DX2 ! ! D17 D(2,1,25,26) 19.8627 estimate D2E/DX2 ! ! D18 D(2,1,25,30) -158.5154 estimate D2E/DX2 ! ! D19 D(4,1,25,26) 96.0753 estimate D2E/DX2 ! ! D20 D(4,1,25,30) -82.3028 estimate D2E/DX2 ! ! D21 D(36,1,25,26) -69.7644 estimate D2E/DX2 ! ! D22 D(36,1,25,30) 111.8575 estimate D2E/DX2 ! ! D23 D(47,1,25,26) -166.119 estimate D2E/DX2 ! ! D24 D(47,1,25,30) 15.5029 estimate D2E/DX2 ! ! D25 D(2,1,36,37) 13.4934 estimate D2E/DX2 ! ! D26 D(2,1,36,41) -167.2804 estimate D2E/DX2 ! ! D27 D(4,1,36,37) 3.4314 estimate D2E/DX2 ! ! D28 D(4,1,36,41) -177.3424 estimate D2E/DX2 ! ! D29 D(25,1,36,37) 131.2057 estimate D2E/DX2 ! ! D30 D(25,1,36,41) -49.5682 estimate D2E/DX2 ! ! D31 D(47,1,36,37) -116.2483 estimate D2E/DX2 ! ! D32 D(47,1,36,41) 62.9778 estimate D2E/DX2 ! ! D33 D(2,1,47,48) -58.2763 estimate D2E/DX2 ! ! D34 D(2,1,47,52) 116.3086 estimate D2E/DX2 ! ! D35 D(4,1,47,48) -131.6545 estimate D2E/DX2 ! ! D36 D(4,1,47,52) 42.9304 estimate D2E/DX2 ! ! D37 D(25,1,47,48) 128.6135 estimate D2E/DX2 ! ! D38 D(25,1,47,52) -56.8015 estimate D2E/DX2 ! ! D39 D(36,1,47,48) 32.8298 estimate D2E/DX2 ! ! D40 D(36,1,47,52) -152.5853 estimate D2E/DX2 ! ! D41 D(1,2,3,4) 2.8291 estimate D2E/DX2 ! ! D42 D(1,2,3,10) -118.4273 estimate D2E/DX2 ! ! D43 D(1,2,3,14) 121.5304 estimate D2E/DX2 ! ! D44 D(2,3,4,1) -2.3387 estimate D2E/DX2 ! ! D45 D(2,3,4,5) -128.4873 estimate D2E/DX2 ! ! D46 D(2,3,4,9) 105.6529 estimate D2E/DX2 ! ! D47 D(10,3,4,1) 112.2519 estimate D2E/DX2 ! ! D48 D(10,3,4,5) -13.8967 estimate D2E/DX2 ! ! D49 D(10,3,4,9) -139.7564 estimate D2E/DX2 ! ! D50 D(14,3,4,1) -117.7858 estimate D2E/DX2 ! ! D51 D(14,3,4,5) 116.0656 estimate D2E/DX2 ! ! D52 D(14,3,4,9) -9.7941 estimate D2E/DX2 ! ! D53 D(2,3,10,11) -61.3028 estimate D2E/DX2 ! ! D54 D(2,3,10,12) 58.5641 estimate D2E/DX2 ! ! D55 D(2,3,10,13) 179.3835 estimate D2E/DX2 ! ! D56 D(4,3,10,11) -169.4466 estimate D2E/DX2 ! ! D57 D(4,3,10,12) -49.5798 estimate D2E/DX2 ! ! D58 D(4,3,10,13) 71.2396 estimate D2E/DX2 ! ! D59 D(14,3,10,11) 58.6984 estimate D2E/DX2 ! ! D60 D(14,3,10,12) 178.5653 estimate D2E/DX2 ! ! D61 D(14,3,10,13) -60.6153 estimate D2E/DX2 ! ! D62 D(2,3,14,15) -167.6765 estimate D2E/DX2 ! ! D63 D(2,3,14,19) 11.2314 estimate D2E/DX2 ! ! D64 D(4,3,14,15) -60.0 estimate D2E/DX2 ! ! D65 D(4,3,14,19) 118.9079 estimate D2E/DX2 ! ! D66 D(10,3,14,15) 73.2951 estimate D2E/DX2 ! ! D67 D(10,3,14,19) -107.7971 estimate D2E/DX2 ! ! D68 D(1,4,5,6) -168.8122 estimate D2E/DX2 ! ! D69 D(1,4,5,7) -47.534 estimate D2E/DX2 ! ! D70 D(1,4,5,8) 72.6077 estimate D2E/DX2 ! ! D71 D(3,4,5,6) -62.9579 estimate D2E/DX2 ! ! D72 D(3,4,5,7) 58.3204 estimate D2E/DX2 ! ! D73 D(3,4,5,8) 178.4621 estimate D2E/DX2 ! ! D74 D(9,4,5,6) 63.1139 estimate D2E/DX2 ! ! D75 D(9,4,5,7) -175.6078 estimate D2E/DX2 ! ! D76 D(9,4,5,8) -55.4662 estimate D2E/DX2 ! ! D77 D(3,14,15,16) 179.0404 estimate D2E/DX2 ! ! D78 D(3,14,15,24) -1.3567 estimate D2E/DX2 ! ! D79 D(19,14,15,16) 0.1281 estimate D2E/DX2 ! ! D80 D(19,14,15,24) 179.731 estimate D2E/DX2 ! ! D81 D(3,14,19,18) -179.0119 estimate D2E/DX2 ! ! D82 D(3,14,19,20) 1.4228 estimate D2E/DX2 ! ! D83 D(15,14,19,18) -0.0682 estimate D2E/DX2 ! ! D84 D(15,14,19,20) -179.6335 estimate D2E/DX2 ! ! D85 D(14,15,16,17) -0.1221 estimate D2E/DX2 ! ! D86 D(14,15,16,23) 179.8312 estimate D2E/DX2 ! ! D87 D(24,15,16,17) -179.7216 estimate D2E/DX2 ! ! D88 D(24,15,16,23) 0.2317 estimate D2E/DX2 ! ! D89 D(15,16,17,18) 0.0525 estimate D2E/DX2 ! ! D90 D(15,16,17,22) 179.9337 estimate D2E/DX2 ! ! D91 D(23,16,17,18) -179.901 estimate D2E/DX2 ! ! D92 D(23,16,17,22) -0.0197 estimate D2E/DX2 ! ! D93 D(16,17,18,19) 0.0078 estimate D2E/DX2 ! ! D94 D(16,17,18,21) 179.7961 estimate D2E/DX2 ! ! D95 D(22,17,18,19) -179.8739 estimate D2E/DX2 ! ! D96 D(22,17,18,21) -0.0856 estimate D2E/DX2 ! ! D97 D(17,18,19,14) 0.0007 estimate D2E/DX2 ! ! D98 D(17,18,19,20) 179.5698 estimate D2E/DX2 ! ! D99 D(21,18,19,14) -179.7879 estimate D2E/DX2 ! ! D100 D(21,18,19,20) -0.2188 estimate D2E/DX2 ! ! D101 D(1,25,26,27) -177.7453 estimate D2E/DX2 ! ! D102 D(1,25,26,35) 3.256 estimate D2E/DX2 ! ! D103 D(30,25,26,27) 0.7297 estimate D2E/DX2 ! ! D104 D(30,25,26,35) -178.2689 estimate D2E/DX2 ! ! D105 D(1,25,30,29) 178.334 estimate D2E/DX2 ! ! D106 D(1,25,30,31) -2.8911 estimate D2E/DX2 ! ! D107 D(26,25,30,29) -0.017 estimate D2E/DX2 ! ! D108 D(26,25,30,31) 178.7579 estimate D2E/DX2 ! ! D109 D(25,26,27,28) -0.7465 estimate D2E/DX2 ! ! D110 D(25,26,27,34) 179.9251 estimate D2E/DX2 ! ! D111 D(35,26,27,28) 178.2555 estimate D2E/DX2 ! ! D112 D(35,26,27,34) -1.0728 estimate D2E/DX2 ! ! D113 D(26,27,28,29) 0.0392 estimate D2E/DX2 ! ! D114 D(26,27,28,33) -179.5355 estimate D2E/DX2 ! ! D115 D(34,27,28,29) 179.3643 estimate D2E/DX2 ! ! D116 D(34,27,28,33) -0.2104 estimate D2E/DX2 ! ! D117 D(27,28,29,30) 0.6706 estimate D2E/DX2 ! ! D118 D(27,28,29,32) -179.2067 estimate D2E/DX2 ! ! D119 D(33,28,29,30) -179.7546 estimate D2E/DX2 ! ! D120 D(33,28,29,32) 0.3681 estimate D2E/DX2 ! ! D121 D(28,29,30,25) -0.6839 estimate D2E/DX2 ! ! D122 D(28,29,30,31) -179.4786 estimate D2E/DX2 ! ! D123 D(32,29,30,25) 179.1941 estimate D2E/DX2 ! ! D124 D(32,29,30,31) 0.3994 estimate D2E/DX2 ! ! D125 D(1,36,37,38) 179.2098 estimate D2E/DX2 ! ! D126 D(1,36,37,46) -1.2346 estimate D2E/DX2 ! ! D127 D(41,36,37,38) -0.0202 estimate D2E/DX2 ! ! D128 D(41,36,37,46) 179.5354 estimate D2E/DX2 ! ! D129 D(1,36,41,40) -179.2799 estimate D2E/DX2 ! ! D130 D(1,36,41,42) 0.7222 estimate D2E/DX2 ! ! D131 D(37,36,41,40) 0.0044 estimate D2E/DX2 ! ! D132 D(37,36,41,42) -179.9935 estimate D2E/DX2 ! ! D133 D(36,37,38,39) 0.0209 estimate D2E/DX2 ! ! D134 D(36,37,38,45) 179.8549 estimate D2E/DX2 ! ! D135 D(46,37,38,39) -179.5373 estimate D2E/DX2 ! ! D136 D(46,37,38,45) 0.2966 estimate D2E/DX2 ! ! D137 D(37,38,39,40) -0.0052 estimate D2E/DX2 ! ! D138 D(37,38,39,44) 179.8498 estimate D2E/DX2 ! ! D139 D(45,38,39,40) -179.8381 estimate D2E/DX2 ! ! D140 D(45,38,39,44) 0.0168 estimate D2E/DX2 ! ! D141 D(38,39,40,41) -0.0104 estimate D2E/DX2 ! ! D142 D(38,39,40,43) 179.8825 estimate D2E/DX2 ! ! D143 D(44,39,40,41) -179.8655 estimate D2E/DX2 ! ! D144 D(44,39,40,43) 0.0274 estimate D2E/DX2 ! ! D145 D(39,40,41,36) 0.0108 estimate D2E/DX2 ! ! D146 D(39,40,41,42) -179.9912 estimate D2E/DX2 ! ! D147 D(43,40,41,36) -179.8825 estimate D2E/DX2 ! ! D148 D(43,40,41,42) 0.1155 estimate D2E/DX2 ! ! D149 D(1,47,48,49) 175.401 estimate D2E/DX2 ! ! D150 D(1,47,48,57) -4.6224 estimate D2E/DX2 ! ! D151 D(52,47,48,49) 0.6793 estimate D2E/DX2 ! ! D152 D(52,47,48,57) -179.3441 estimate D2E/DX2 ! ! D153 D(1,47,52,51) -177.3203 estimate D2E/DX2 ! ! D154 D(1,47,52,53) 2.1735 estimate D2E/DX2 ! ! D155 D(48,47,52,51) -2.5641 estimate D2E/DX2 ! ! D156 D(48,47,52,53) 176.9297 estimate D2E/DX2 ! ! D157 D(47,48,49,50) 1.313 estimate D2E/DX2 ! ! D158 D(47,48,49,56) -179.1263 estimate D2E/DX2 ! ! D159 D(57,48,49,50) -178.6638 estimate D2E/DX2 ! ! D160 D(57,48,49,56) 0.8969 estimate D2E/DX2 ! ! D161 D(48,49,50,51) -1.4478 estimate D2E/DX2 ! ! D162 D(48,49,50,55) 179.1688 estimate D2E/DX2 ! ! D163 D(56,49,50,51) 178.9943 estimate D2E/DX2 ! ! D164 D(56,49,50,55) -0.3891 estimate D2E/DX2 ! ! D165 D(49,50,51,52) -0.416 estimate D2E/DX2 ! ! D166 D(49,50,51,54) -179.4109 estimate D2E/DX2 ! ! D167 D(55,50,51,52) 178.9681 estimate D2E/DX2 ! ! D168 D(55,50,51,54) -0.0268 estimate D2E/DX2 ! ! D169 D(50,51,52,47) 2.4631 estimate D2E/DX2 ! ! D170 D(50,51,52,53) -177.0394 estimate D2E/DX2 ! ! D171 D(54,51,52,47) -178.5372 estimate D2E/DX2 ! ! D172 D(54,51,52,53) 1.9603 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= 342 maximum allowed number of steps= 342. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.209404 -0.141040 0.013055 2 8 0 -0.055521 -0.355018 -1.085142 3 6 0 -0.506420 -1.703748 -0.767904 4 6 0 0.454925 -1.952702 0.408746 5 6 0 1.296556 -3.221052 0.411176 6 1 0 0.666253 -4.116565 0.454512 7 1 0 1.936994 -3.309908 -0.466487 8 1 0 1.949335 -3.255241 1.286392 9 1 0 -0.097721 -1.892858 1.346469 10 6 0 -0.316651 -2.577412 -2.009975 11 1 0 -0.922041 -2.184670 -2.828971 12 1 0 0.726586 -2.588586 -2.325021 13 1 0 -0.631217 -3.605046 -1.819645 14 6 0 -1.978175 -1.677773 -0.371002 15 6 0 -2.603159 -2.773089 0.220843 16 6 0 -3.943966 -2.708047 0.588806 17 6 0 -4.685899 -1.552459 0.377157 18 6 0 -4.054680 -0.465753 -0.211728 19 6 0 -2.721930 -0.513227 -0.585243 20 1 0 -2.265441 0.351856 -1.048348 21 35 0 -5.055710 1.145509 -0.523258 22 1 0 -5.728012 -1.498700 0.660774 23 1 0 -4.419378 -3.567945 1.045917 24 1 0 -2.037821 -3.679186 0.386574 25 6 0 2.903750 -0.697907 -0.500012 26 6 0 3.128531 -0.857382 -1.870382 27 6 0 4.353461 -1.315814 -2.341161 28 6 0 5.380563 -1.608063 -1.449222 29 6 0 5.170886 -1.438595 -0.085748 30 6 0 3.938997 -0.993396 0.387071 31 1 0 3.804423 -0.861627 1.452441 32 1 0 5.968015 -1.650869 0.617307 33 1 0 6.338369 -1.958311 -1.815015 34 1 0 4.508233 -1.434117 -3.407264 35 1 0 2.346211 -0.606269 -2.577199 36 6 0 1.440672 1.629957 -0.703039 37 6 0 0.521523 2.281346 -1.530931 38 6 0 0.756541 3.574973 -1.996420 39 6 0 1.918705 4.248268 -1.644388 40 6 0 2.846341 3.616237 -0.821027 41 6 0 2.605294 2.327826 -0.360998 42 1 0 3.345943 1.861929 0.278606 43 1 0 3.759927 4.126559 -0.537885 44 1 0 2.103216 5.252582 -2.007640 45 1 0 0.025294 4.052392 -2.639110 46 1 0 -0.385874 1.775224 -1.824330 47 6 0 1.163921 0.427182 1.798520 48 6 0 0.622516 1.665945 2.150479 49 6 0 0.504568 2.042988 3.485580 50 6 0 0.951073 1.199230 4.494186 51 6 0 1.489948 -0.039872 4.160499 52 6 0 1.570686 -0.429085 2.829552 53 1 0 1.948899 -1.416624 2.601906 54 1 0 1.833344 -0.711902 4.938320 55 1 0 0.871842 1.497818 5.532776 56 1 0 0.067991 3.003563 3.732536 57 1 0 0.288115 2.347974 1.381129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1669936 0.0825303 0.0771858 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3772.8991413548 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.22D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.88D-07 NBFU= 1018 ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66756110 A.U. after 16 cycles NFock= 16 Conv=0.16D-08 -V/T= 2.0021 ********************************************************************** 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) (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) (A) (A) (A) (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 -- -482.81356 -77.13347 -62.46777 -56.28759 -56.28373 Alpha occ. eigenvalues -- -56.28363 -19.12914 -10.23907 -10.23049 -10.19114 Alpha occ. eigenvalues -- -10.18976 -10.18881 -10.18646 -10.18605 -10.18467 Alpha occ. eigenvalues -- -10.18456 -10.18409 -10.18353 -10.18344 -10.18340 Alpha occ. eigenvalues -- -10.18285 -10.18231 -10.18191 -10.18160 -10.18094 Alpha occ. eigenvalues -- -10.18087 -10.16927 -10.16841 -10.16737 -10.16692 Alpha occ. eigenvalues -- -10.16542 -10.16519 -10.16463 -10.16410 -10.16282 Alpha occ. eigenvalues -- -8.68611 -6.61417 -6.51707 -6.50472 -6.50445 Alpha occ. eigenvalues -- -4.77726 -4.77653 -4.77333 -2.62747 -2.62385 Alpha occ. eigenvalues -- -2.62371 -2.61384 -2.61382 -1.03831 -0.88094 Alpha occ. eigenvalues -- -0.87208 -0.86732 -0.85157 -0.81500 -0.79046 Alpha occ. eigenvalues -- -0.78434 -0.76108 -0.75975 -0.75723 -0.75641 Alpha occ. eigenvalues -- -0.74185 -0.73987 -0.73287 -0.72408 -0.66707 Alpha occ. eigenvalues -- -0.65944 -0.62181 -0.61718 -0.61479 -0.61238 Alpha occ. eigenvalues -- -0.60893 -0.60010 -0.59669 -0.57568 -0.54239 Alpha occ. eigenvalues -- -0.53358 -0.52933 -0.51523 -0.50937 -0.48999 Alpha occ. eigenvalues -- -0.48174 -0.47023 -0.46763 -0.46392 -0.46200 Alpha occ. eigenvalues -- -0.45757 -0.45019 -0.44661 -0.44538 -0.44390 Alpha occ. eigenvalues -- -0.43449 -0.43165 -0.42497 -0.42165 -0.41964 Alpha occ. eigenvalues -- -0.41682 -0.41112 -0.40288 -0.39288 -0.38963 Alpha occ. eigenvalues -- -0.38578 -0.38382 -0.37798 -0.37613 -0.36710 Alpha occ. eigenvalues -- -0.36395 -0.35948 -0.35716 -0.35532 -0.34877 Alpha occ. eigenvalues -- -0.34509 -0.33839 -0.32448 -0.31625 -0.31027 Alpha occ. eigenvalues -- -0.29855 -0.28837 -0.27378 -0.26864 -0.26635 Alpha occ. eigenvalues -- -0.26567 -0.26251 -0.25082 -0.24730 -0.24161 Alpha occ. eigenvalues -- -0.22863 Alpha virt. eigenvalues -- -0.04116 -0.03302 -0.02694 -0.02585 -0.02367 Alpha virt. eigenvalues -- -0.02102 -0.01481 -0.01323 -0.00771 -0.00325 Alpha virt. eigenvalues -- 0.00350 0.00396 0.00548 0.01573 0.01629 Alpha virt. eigenvalues -- 0.02147 0.02671 0.02868 0.03248 0.03290 Alpha virt. eigenvalues -- 0.03656 0.04006 0.04523 0.04717 0.04803 Alpha virt. eigenvalues -- 0.05119 0.05577 0.05924 0.05974 0.06149 Alpha virt. eigenvalues -- 0.06723 0.06953 0.07305 0.07477 0.07635 Alpha virt. eigenvalues -- 0.07931 0.08104 0.08303 0.08522 0.08915 Alpha virt. eigenvalues -- 0.09034 0.09203 0.09566 0.09849 0.09997 Alpha virt. eigenvalues -- 0.10086 0.10289 0.10947 0.11211 0.11496 Alpha virt. eigenvalues -- 0.11541 0.11763 0.11893 0.12124 0.12380 Alpha virt. eigenvalues -- 0.12498 0.12654 0.12970 0.13345 0.13493 Alpha virt. eigenvalues -- 0.13643 0.13864 0.14293 0.14389 0.14684 Alpha virt. eigenvalues -- 0.14968 0.15270 0.15568 0.15703 0.16075 Alpha virt. eigenvalues -- 0.16144 0.16166 0.16530 0.16628 0.16953 Alpha virt. eigenvalues -- 0.17149 0.17392 0.17612 0.17699 0.17782 Alpha virt. eigenvalues -- 0.18091 0.18205 0.18379 0.18568 0.18664 Alpha virt. eigenvalues -- 0.18836 0.19002 0.19258 0.19428 0.19532 Alpha virt. eigenvalues -- 0.19796 0.19904 0.20026 0.20299 0.20474 Alpha virt. eigenvalues -- 0.20634 0.20682 0.20990 0.21174 0.21435 Alpha virt. eigenvalues -- 0.21616 0.21759 0.22074 0.22204 0.22593 Alpha virt. eigenvalues -- 0.22722 0.23009 0.23202 0.23336 0.23479 Alpha virt. eigenvalues -- 0.23665 0.23869 0.24267 0.24504 0.24585 Alpha virt. eigenvalues -- 0.24862 0.25186 0.25225 0.25400 0.25569 Alpha virt. eigenvalues -- 0.25799 0.26137 0.26422 0.26622 0.26924 Alpha virt. eigenvalues -- 0.27025 0.27077 0.27403 0.27505 0.27834 Alpha virt. eigenvalues -- 0.27887 0.28375 0.28476 0.28642 0.28881 Alpha virt. eigenvalues -- 0.29129 0.29390 0.29629 0.29872 0.30113 Alpha virt. eigenvalues -- 0.30362 0.30543 0.30825 0.31177 0.31265 Alpha virt. eigenvalues -- 0.31578 0.31833 0.32270 0.32368 0.32761 Alpha virt. eigenvalues -- 0.33112 0.33142 0.33216 0.33616 0.34183 Alpha virt. eigenvalues -- 0.34533 0.34816 0.35006 0.35385 0.35544 Alpha virt. eigenvalues -- 0.35834 0.36117 0.36858 0.37078 0.37431 Alpha virt. eigenvalues -- 0.37532 0.37739 0.38003 0.38507 0.38961 Alpha virt. eigenvalues -- 0.39230 0.40032 0.40701 0.41107 0.41465 Alpha virt. eigenvalues -- 0.41640 0.42374 0.42715 0.43386 0.43736 Alpha virt. eigenvalues -- 0.44063 0.44372 0.44839 0.45329 0.46231 Alpha virt. eigenvalues -- 0.46955 0.47076 0.47716 0.47962 0.48287 Alpha virt. eigenvalues -- 0.49173 0.49446 0.49977 0.50037 0.50452 Alpha virt. eigenvalues -- 0.50881 0.51103 0.51297 0.51723 0.51873 Alpha virt. eigenvalues -- 0.52011 0.52447 0.52576 0.52893 0.53035 Alpha virt. eigenvalues -- 0.53377 0.53720 0.53905 0.54242 0.54708 Alpha virt. eigenvalues -- 0.54939 0.55154 0.55498 0.56022 0.56538 Alpha virt. eigenvalues -- 0.56851 0.57067 0.57453 0.57647 0.57889 Alpha virt. eigenvalues -- 0.58208 0.58907 0.59327 0.59746 0.59851 Alpha virt. eigenvalues -- 0.60371 0.60518 0.60921 0.61031 0.61344 Alpha virt. eigenvalues -- 0.61901 0.62131 0.62279 0.62469 0.62717 Alpha virt. eigenvalues -- 0.63055 0.63769 0.64095 0.64368 0.64621 Alpha virt. eigenvalues -- 0.64731 0.64921 0.65062 0.65462 0.65677 Alpha virt. eigenvalues -- 0.66029 0.66195 0.66581 0.66871 0.66949 Alpha virt. eigenvalues -- 0.67207 0.67498 0.67767 0.67960 0.68130 Alpha virt. eigenvalues -- 0.68614 0.68822 0.68986 0.69128 0.69502 Alpha virt. eigenvalues -- 0.69953 0.69967 0.70876 0.70956 0.71430 Alpha virt. eigenvalues -- 0.71558 0.71780 0.71934 0.72036 0.72936 Alpha virt. eigenvalues -- 0.73014 0.73271 0.73614 0.73912 0.74043 Alpha virt. eigenvalues -- 0.74385 0.74578 0.75225 0.75473 0.75903 Alpha virt. eigenvalues -- 0.76013 0.76461 0.77151 0.77270 0.77595 Alpha virt. eigenvalues -- 0.77598 0.78014 0.78435 0.78706 0.78969 Alpha virt. eigenvalues -- 0.79464 0.79627 0.79910 0.80109 0.80240 Alpha virt. eigenvalues -- 0.80673 0.80730 0.80923 0.81164 0.81422 Alpha virt. eigenvalues -- 0.81567 0.81908 0.82260 0.82376 0.82681 Alpha virt. eigenvalues -- 0.82914 0.83433 0.83720 0.83979 0.84356 Alpha virt. eigenvalues -- 0.84426 0.84549 0.84833 0.85027 0.85144 Alpha virt. eigenvalues -- 0.85711 0.86127 0.86504 0.86550 0.87130 Alpha virt. eigenvalues -- 0.87270 0.87649 0.87925 0.88543 0.89125 Alpha virt. eigenvalues -- 0.89768 0.90233 0.90576 0.90742 0.91043 Alpha virt. eigenvalues -- 0.91579 0.92879 0.93277 0.94065 0.94135 Alpha virt. eigenvalues -- 0.94665 0.94970 0.95641 0.96002 0.97001 Alpha virt. eigenvalues -- 0.97439 0.98268 0.98836 0.99389 1.00048 Alpha virt. eigenvalues -- 1.00668 1.01420 1.02344 1.02680 1.02973 Alpha virt. eigenvalues -- 1.03512 1.03986 1.04913 1.05442 1.05859 Alpha virt. eigenvalues -- 1.06034 1.06691 1.07964 1.08199 1.08402 Alpha virt. eigenvalues -- 1.09727 1.10068 1.10212 1.10684 1.12039 Alpha virt. eigenvalues -- 1.12636 1.13412 1.14473 1.14899 1.15366 Alpha virt. eigenvalues -- 1.16060 1.16866 1.17403 1.17544 1.17734 Alpha virt. eigenvalues -- 1.18199 1.18883 1.19246 1.19661 1.20605 Alpha virt. eigenvalues -- 1.21019 1.21205 1.22717 1.23030 1.23558 Alpha virt. eigenvalues -- 1.24118 1.24664 1.25034 1.25564 1.25744 Alpha virt. eigenvalues -- 1.25988 1.26246 1.27373 1.28016 1.29096 Alpha virt. eigenvalues -- 1.29378 1.29440 1.30764 1.30978 1.31312 Alpha virt. eigenvalues -- 1.31696 1.32117 1.32421 1.32534 1.33070 Alpha virt. eigenvalues -- 1.33140 1.33767 1.33875 1.34841 1.35020 Alpha virt. eigenvalues -- 1.35406 1.35779 1.35826 1.36099 1.36509 Alpha virt. eigenvalues -- 1.36817 1.37421 1.37487 1.38011 1.38253 Alpha virt. eigenvalues -- 1.38860 1.39520 1.39710 1.40099 1.40460 Alpha virt. eigenvalues -- 1.40922 1.41561 1.41895 1.42606 1.42841 Alpha virt. eigenvalues -- 1.44065 1.44478 1.45128 1.46700 1.47112 Alpha virt. eigenvalues -- 1.47844 1.48801 1.49504 1.49917 1.49985 Alpha virt. eigenvalues -- 1.50834 1.51309 1.52592 1.52658 1.53731 Alpha virt. eigenvalues -- 1.54097 1.55089 1.55361 1.55841 1.56096 Alpha virt. eigenvalues -- 1.56727 1.57166 1.57402 1.57590 1.57904 Alpha virt. eigenvalues -- 1.58669 1.59173 1.59712 1.60282 1.60858 Alpha virt. eigenvalues -- 1.61382 1.61598 1.61895 1.62544 1.63709 Alpha virt. eigenvalues -- 1.64046 1.64661 1.65137 1.65820 1.67119 Alpha virt. eigenvalues -- 1.67463 1.68143 1.68739 1.69491 1.69778 Alpha virt. eigenvalues -- 1.70873 1.72014 1.73388 1.73667 1.74161 Alpha virt. eigenvalues -- 1.75466 1.75922 1.78674 1.79350 1.80007 Alpha virt. eigenvalues -- 1.80390 1.81246 1.82297 1.82542 1.83145 Alpha virt. eigenvalues -- 1.84817 1.86028 1.86663 1.87017 1.88186 Alpha virt. eigenvalues -- 1.88878 1.89541 1.89789 1.91060 1.91665 Alpha virt. eigenvalues -- 1.92593 1.93348 1.94290 1.95731 1.96346 Alpha virt. eigenvalues -- 1.97061 1.99402 2.00146 2.00462 2.01221 Alpha virt. eigenvalues -- 2.01601 2.02107 2.03055 2.03721 2.04691 Alpha virt. eigenvalues -- 2.05334 2.05997 2.08851 2.10245 2.11619 Alpha virt. eigenvalues -- 2.13277 2.13706 2.14108 2.15482 2.16404 Alpha virt. eigenvalues -- 2.17464 2.18804 2.19492 2.22239 2.23527 Alpha virt. eigenvalues -- 2.25183 2.25738 2.26323 2.27136 2.27979 Alpha virt. eigenvalues -- 2.28698 2.29586 2.31007 2.31578 2.33537 Alpha virt. eigenvalues -- 2.33902 2.34723 2.35413 2.35908 2.36984 Alpha virt. eigenvalues -- 2.38585 2.38899 2.39349 2.40438 2.40839 Alpha virt. eigenvalues -- 2.42669 2.44752 2.45973 2.46281 2.47465 Alpha virt. eigenvalues -- 2.48047 2.48650 2.51002 2.52152 2.52620 Alpha virt. eigenvalues -- 2.54099 2.55044 2.55982 2.57491 2.58260 Alpha virt. eigenvalues -- 2.59160 2.59991 2.61380 2.63028 2.65438 Alpha virt. eigenvalues -- 2.66146 2.66621 2.66679 2.67669 2.67699 Alpha virt. eigenvalues -- 2.69455 2.69812 2.70982 2.72083 2.73090 Alpha virt. eigenvalues -- 2.73197 2.73519 2.74454 2.75197 2.75608 Alpha virt. eigenvalues -- 2.75968 2.76341 2.77058 2.77214 2.77725 Alpha virt. eigenvalues -- 2.78022 2.79057 2.79382 2.80303 2.80697 Alpha virt. eigenvalues -- 2.81283 2.82516 2.84377 2.84788 2.85176 Alpha virt. eigenvalues -- 2.85408 2.85640 2.85786 2.86261 2.86764 Alpha virt. eigenvalues -- 2.87139 2.88104 2.89447 2.90097 2.90574 Alpha virt. eigenvalues -- 2.91516 2.92317 2.93085 2.93304 2.93760 Alpha virt. eigenvalues -- 2.94545 2.95025 2.95323 2.95597 2.96358 Alpha virt. eigenvalues -- 2.97150 2.98535 2.99199 2.99598 3.00468 Alpha virt. eigenvalues -- 3.01986 3.02625 3.02975 3.04338 3.06209 Alpha virt. eigenvalues -- 3.06436 3.08277 3.09221 3.10562 3.12337 Alpha virt. eigenvalues -- 3.13043 3.13350 3.13494 3.14172 3.14401 Alpha virt. eigenvalues -- 3.14575 3.15372 3.16251 3.16437 3.17336 Alpha virt. eigenvalues -- 3.18479 3.18868 3.20438 3.21087 3.21552 Alpha virt. eigenvalues -- 3.22197 3.22904 3.23329 3.24197 3.24372 Alpha virt. eigenvalues -- 3.25094 3.25879 3.26072 3.26788 3.28367 Alpha virt. eigenvalues -- 3.29327 3.29529 3.30271 3.30601 3.31180 Alpha virt. eigenvalues -- 3.31605 3.32419 3.33047 3.33382 3.33982 Alpha virt. eigenvalues -- 3.34563 3.34669 3.35167 3.35898 3.36223 Alpha virt. eigenvalues -- 3.36591 3.37490 3.37967 3.38177 3.38404 Alpha virt. eigenvalues -- 3.38928 3.39148 3.39904 3.40617 3.41087 Alpha virt. eigenvalues -- 3.41600 3.42593 3.42832 3.43523 3.44485 Alpha virt. eigenvalues -- 3.45552 3.46282 3.47069 3.47606 3.48194 Alpha virt. eigenvalues -- 3.49309 3.49707 3.50297 3.50948 3.51307 Alpha virt. eigenvalues -- 3.52097 3.52736 3.52784 3.53659 3.54199 Alpha virt. eigenvalues -- 3.55006 3.55202 3.56001 3.56345 3.57152 Alpha virt. eigenvalues -- 3.57598 3.58292 3.58652 3.59091 3.59537 Alpha virt. eigenvalues -- 3.59978 3.60271 3.60624 3.60813 3.60939 Alpha virt. eigenvalues -- 3.61703 3.62465 3.62885 3.63213 3.63836 Alpha virt. eigenvalues -- 3.64059 3.64943 3.65341 3.65553 3.66520 Alpha virt. eigenvalues -- 3.66982 3.67322 3.67753 3.68595 3.69299 Alpha virt. eigenvalues -- 3.70495 3.70750 3.71477 3.72227 3.72733 Alpha virt. eigenvalues -- 3.72970 3.73528 3.74161 3.75260 3.75567 Alpha virt. eigenvalues -- 3.76026 3.76374 3.76651 3.77761 3.78027 Alpha virt. eigenvalues -- 3.78352 3.78786 3.79130 3.79555 3.79635 Alpha virt. eigenvalues -- 3.80649 3.81133 3.82421 3.83091 3.83797 Alpha virt. eigenvalues -- 3.84118 3.84615 3.85714 3.87845 3.88459 Alpha virt. eigenvalues -- 3.88667 3.88921 3.90188 3.90853 3.91129 Alpha virt. eigenvalues -- 3.91511 3.92019 3.92252 3.93032 3.93692 Alpha virt. eigenvalues -- 3.94062 3.94147 3.95237 3.95717 3.96447 Alpha virt. eigenvalues -- 3.96725 3.97373 3.97675 3.97975 3.98513 Alpha virt. eigenvalues -- 3.98919 3.99219 4.00053 4.01593 4.02041 Alpha virt. eigenvalues -- 4.02183 4.03587 4.04899 4.05689 4.06217 Alpha virt. eigenvalues -- 4.09761 4.10285 4.12653 4.13596 4.15123 Alpha virt. eigenvalues -- 4.16410 4.18572 4.22393 4.23345 4.25435 Alpha virt. eigenvalues -- 4.26798 4.28250 4.31213 4.33541 4.37779 Alpha virt. eigenvalues -- 4.44714 4.47552 4.47759 4.48552 4.51275 Alpha virt. eigenvalues -- 4.53826 4.54544 4.55266 4.58207 4.64389 Alpha virt. eigenvalues -- 4.64973 4.65440 4.67082 4.68193 4.79538 Alpha virt. eigenvalues -- 4.82381 4.83735 4.84891 4.85490 4.86001 Alpha virt. eigenvalues -- 4.86996 4.88620 5.27645 5.28039 5.28563 Alpha virt. eigenvalues -- 5.29481 5.33036 5.49064 5.75329 6.23016 Alpha virt. eigenvalues -- 6.26540 6.27480 6.42794 6.45174 7.00085 Alpha virt. eigenvalues -- 7.04850 7.12815 7.18879 7.20991 7.48619 Alpha virt. eigenvalues -- 7.58739 7.70705 7.83863 7.89756 14.48182 Alpha virt. eigenvalues -- 14.55986 14.62112 23.66942 23.71120 23.74785 Alpha virt. eigenvalues -- 23.76186 23.90249 24.00100 24.00479 24.00679 Alpha virt. eigenvalues -- 24.01415 24.01534 24.02203 24.02626 24.03301 Alpha virt. eigenvalues -- 24.04548 24.06019 24.07292 24.09559 24.10649 Alpha virt. eigenvalues -- 24.11060 24.11334 24.11661 24.12889 24.13028 Alpha virt. eigenvalues -- 24.13822 24.14105 24.15082 24.16043 24.20354 Alpha virt. eigenvalues -- 48.14136 50.15839 164.00494 289.79434 289.91624 Alpha virt. eigenvalues -- 290.120381020.98548 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.699410 2 O -0.237021 3 C 0.357050 4 C 0.053300 5 C -0.566323 6 H 0.121475 7 H 0.145072 8 H 0.130432 9 H 0.133536 10 C -0.655579 11 H 0.150746 12 H 0.141242 13 H 0.140302 14 C 0.421612 15 C -0.549957 16 C -0.173455 17 C -0.382508 18 C 0.487053 19 C -0.265281 20 H 0.139786 21 Br -0.064106 22 H 0.113968 23 H 0.087537 24 H 0.092120 25 C 0.992880 26 C -0.467828 27 C -0.509681 28 C -0.073431 29 C -0.371277 30 C -0.332129 31 H 0.125047 32 H 0.085403 33 H 0.086280 34 H 0.087883 35 H 0.139582 36 C 0.705806 37 C -0.277747 38 C -0.554658 39 C -0.064076 40 C -0.258772 41 C -0.306109 42 H 0.111249 43 H 0.080200 44 H 0.081031 45 H 0.082524 46 H 0.114090 47 C 0.424687 48 C -0.155309 49 C -0.126245 50 C 0.042099 51 C -0.373449 52 C -0.316149 53 H 0.112915 54 H 0.084951 55 H 0.086558 56 H 0.088298 57 H 0.134967 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.699410 2 O -0.237021 3 C 0.357050 4 C 0.186836 5 C -0.169344 10 C -0.223289 14 C 0.421612 15 C -0.457837 16 C -0.085918 17 C -0.268540 18 C 0.487053 19 C -0.125495 21 Br -0.064106 25 C 0.992880 26 C -0.328246 27 C -0.421798 28 C 0.012849 29 C -0.285875 30 C -0.207081 36 C 0.705806 37 C -0.163657 38 C -0.472135 39 C 0.016955 40 C -0.178571 41 C -0.194860 47 C 0.424687 48 C -0.020343 49 C -0.037947 50 C 0.128657 51 C -0.288498 52 C -0.203234 Electronic spatial extent (au): = 15025.2977 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4443 Y= -2.2210 Z= 1.5525 Tot= 3.6493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.7490 YY= -194.1874 ZZ= -194.7179 XY= 1.0560 XZ= -1.1165 YZ= -0.5988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8642 YY= 2.6974 ZZ= 2.1668 XY= 1.0560 XZ= -1.1165 YZ= -0.5988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4388 YYY= 50.0988 ZZZ= 14.0629 XYY= -69.3443 XXY= -37.1560 XXZ= 5.7056 XZZ= -30.9783 YZZ= 13.7342 YYZ= -5.4528 XYZ= 10.3313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10496.1988 YYYY= -4802.0179 ZZZZ= -3538.1447 XXXY= -230.4575 XXXZ= -72.6894 YYYX= -65.4577 YYYZ= -115.3237 ZZZX= 117.9258 ZZZY= 56.6056 XXYY= -2533.0853 XXZZ= -2435.9585 YYZZ= -1412.6773 XXYZ= -38.7868 YYXZ= -8.2070 ZZXY= -150.4574 N-N= 3.772899141355D+03 E-N=-1.720049628580D+04 KE= 4.065225567656D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000471684 0.000143219 -0.000361959 2 8 0.000841629 -0.000863017 -0.000273424 3 6 0.003116127 -0.001860882 0.000550770 4 6 0.000044835 0.000088861 0.000077026 5 6 -0.000001651 0.000022304 0.000010162 6 1 0.000032726 0.000013817 0.000107594 7 1 0.000014611 -0.000014454 -0.000007451 8 1 -0.000042753 -0.000005297 -0.000026578 9 1 -0.000019143 0.000047957 0.000036833 10 6 -0.000105429 -0.000107188 -0.000196421 11 1 -0.000006231 -0.000022980 -0.000011362 12 1 0.000045568 -0.000106430 0.000073100 13 1 0.000171429 0.000118517 -0.000009103 14 6 -0.010044287 0.004054104 -0.001397531 15 6 -0.001140513 -0.000505558 0.001477484 16 6 0.001923943 -0.002239157 -0.000952015 17 6 -0.001968788 0.000396516 0.000174737 18 6 0.002662128 0.000859261 0.001180362 19 6 -0.001228818 -0.000072318 0.001771075 20 1 0.002708719 -0.000274645 -0.001188321 21 35 0.000187550 0.000023954 -0.000042476 22 1 0.000269240 0.000060957 -0.000185067 23 1 -0.000000562 0.000035681 -0.000129593 24 1 0.002740998 0.000310883 -0.000706068 25 6 0.000071834 -0.000036455 0.000012276 26 6 0.000017008 -0.000008583 0.000017861 27 6 0.000005272 0.000002791 0.000006120 28 6 0.000016617 -0.000006388 -0.000006266 29 6 0.000008103 -0.000015383 0.000004862 30 6 0.000012096 0.000007477 0.000002788 31 1 -0.000004903 0.000014747 -0.000005349 32 1 -0.000010951 -0.000001725 -0.000011418 33 1 -0.000010696 -0.000004347 -0.000005792 34 1 -0.000009874 0.000002020 0.000000217 35 1 -0.000016387 0.000016890 -0.000008861 36 6 -0.000019627 -0.000043922 0.000038499 37 6 0.000141219 -0.000069603 0.000001074 38 6 -0.000046069 -0.000033631 0.000095022 39 6 0.000089709 -0.000020675 0.000024004 40 6 0.000031516 -0.000000816 -0.000013476 41 6 0.000054328 -0.000025687 -0.000060470 42 1 0.000011313 -0.000001887 -0.000022138 43 1 0.000007496 0.000003194 -0.000013251 44 1 0.000006523 0.000014710 0.000010917 45 1 0.000091330 0.000053346 -0.000031037 46 1 -0.000267961 0.000053352 -0.000038199 47 6 0.000098997 0.000043358 -0.000019352 48 6 -0.000098419 -0.000071270 0.000030330 49 6 -0.000004043 0.000015873 -0.000048498 50 6 -0.000036802 -0.000001810 0.000027586 51 6 0.000034808 -0.000013799 0.000029157 52 6 0.000028953 0.000019488 -0.000004320 53 1 0.000009498 -0.000033444 -0.000002825 54 1 0.000008625 -0.000005998 -0.000039151 55 1 -0.000011641 0.000007587 -0.000004473 56 1 0.000024065 -0.000027059 0.000050628 57 1 0.000038416 0.000063546 0.000011761 ------------------------------------------------------------------- Cartesian Forces: Max 0.010044287 RMS 0.001035668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008428129 RMS 0.000739024 Search for a local minimum. Step number 1 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00364 0.00426 0.00441 Eigenvalues --- 0.00459 0.00472 0.00836 0.01193 0.01218 Eigenvalues --- 0.01321 0.01456 0.02112 0.02116 0.02136 Eigenvalues --- 0.02143 0.02153 0.02154 0.02158 0.02162 Eigenvalues --- 0.02169 0.02173 0.02177 0.02188 0.02192 Eigenvalues --- 0.02192 0.02196 0.02200 0.02203 0.02209 Eigenvalues --- 0.02210 0.02211 0.02212 0.02212 0.02212 Eigenvalues --- 0.02214 0.02216 0.02216 0.02218 0.02224 Eigenvalues --- 0.02225 0.02239 0.02253 0.02270 0.02492 Eigenvalues --- 0.03414 0.04023 0.04353 0.05323 0.05323 Eigenvalues --- 0.05507 0.05584 0.05690 0.06015 0.07360 Eigenvalues --- 0.09359 0.09565 0.09912 0.12888 0.13934 Eigenvalues --- 0.14331 0.15571 0.15997 0.15997 0.15998 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 --- 0.16000 0.16000 0.17203 0.17916 0.18347 Eigenvalues --- 0.21043 0.21994 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22169 0.23423 Eigenvalues --- 0.23465 0.23471 0.23477 0.23501 0.24885 Eigenvalues --- 0.24990 0.24995 0.24998 0.25000 0.25535 Eigenvalues --- 0.29389 0.29932 0.30157 0.33901 0.34134 Eigenvalues --- 0.34539 0.34633 0.34648 0.34799 0.34801 Eigenvalues --- 0.34833 0.35034 0.35480 0.35505 0.35532 Eigenvalues --- 0.35534 0.35536 0.35538 0.35543 0.35544 Eigenvalues --- 0.35552 0.35557 0.35568 0.35580 0.35726 Eigenvalues --- 0.35767 0.35788 0.35831 0.35856 0.35900 Eigenvalues --- 0.36038 0.42197 0.42272 0.42360 0.42394 Eigenvalues --- 0.42418 0.42534 0.42545 0.43015 0.45990 Eigenvalues --- 0.46099 0.46359 0.46443 0.46553 0.46622 Eigenvalues --- 0.46783 0.46965 0.47051 0.47083 0.47139 Eigenvalues --- 0.47263 0.47401 0.47401 0.47404 0.47922 RFO step: Lambda=-9.60054240D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04473991 RMS(Int)= 0.00046735 Iteration 2 RMS(Cart)= 0.00099453 RMS(Int)= 0.00009775 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00009775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19127 0.00023 0.00000 0.00092 0.00092 3.19219 R2 3.78320 -0.00017 0.00000 -0.00038 -0.00038 3.78282 R3 3.50703 0.00003 0.00000 0.00011 0.00011 3.50714 R4 3.63629 -0.00010 0.00000 -0.00055 -0.00055 3.63574 R5 3.54183 -0.00002 0.00000 -0.00008 -0.00008 3.54175 R6 2.75344 -0.00031 0.00000 -0.00119 -0.00120 2.75225 R7 2.90961 -0.00001 0.00000 -0.00057 -0.00057 2.90903 R8 2.89199 0.00005 0.00000 0.00016 0.00016 2.89214 R9 2.88099 0.00123 0.00000 0.00411 0.00411 2.88510 R10 2.87652 -0.00004 0.00000 -0.00012 -0.00012 2.87641 R11 2.05999 0.00003 0.00000 0.00009 0.00009 2.06008 R12 2.07104 0.00008 0.00000 0.00025 0.00025 2.07129 R13 2.06002 0.00001 0.00000 0.00002 0.00002 2.06004 R14 2.06430 0.00001 0.00000 0.00004 0.00004 2.06434 R15 2.06274 -0.00001 0.00000 -0.00002 -0.00002 2.06273 R16 2.05948 0.00004 0.00000 0.00010 0.00010 2.05958 R17 2.06249 0.00016 0.00000 0.00046 0.00046 2.06295 R18 2.63249 0.00197 0.00000 0.00411 0.00415 2.63665 R19 2.64240 -0.00129 0.00000 -0.00271 -0.00266 2.63974 R20 2.63031 -0.00207 0.00000 -0.00456 -0.00456 2.62576 R21 2.04238 0.00214 0.00000 0.00595 0.00595 2.04832 R22 2.62573 0.00057 0.00000 0.00111 0.00106 2.62679 R23 2.04788 -0.00001 0.00000 -0.00003 -0.00003 2.04785 R24 2.62268 -0.00083 0.00000 -0.00165 -0.00170 2.62098 R25 2.04346 0.00000 0.00000 0.00001 0.00001 2.04347 R26 2.61711 0.00204 0.00000 0.00438 0.00438 2.62149 R27 3.63264 -0.00014 0.00000 -0.00083 -0.00083 3.63181 R28 2.04511 -0.00235 0.00000 -0.00657 -0.00657 2.03855 R29 2.64148 -0.00001 0.00000 -0.00001 -0.00001 2.64146 R30 2.63613 0.00001 0.00000 0.00002 0.00002 2.63614 R31 2.62682 -0.00000 0.00000 -0.00001 -0.00001 2.62681 R32 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R33 2.62930 0.00001 0.00000 0.00003 0.00003 2.62933 R34 2.04800 0.00000 0.00000 0.00001 0.00001 2.04801 R35 2.62648 0.00001 0.00000 0.00002 0.00002 2.62650 R36 2.04743 0.00001 0.00000 0.00002 0.00002 2.04745 R37 2.63162 0.00003 0.00000 0.00007 0.00007 2.63168 R38 2.04821 0.00001 0.00000 0.00002 0.00002 2.04822 R39 2.04448 0.00001 0.00000 0.00003 0.00003 2.04451 R40 2.64193 0.00002 0.00000 0.00005 0.00005 2.64199 R41 2.64586 0.00000 0.00000 0.00001 0.00001 2.64587 R42 2.63573 -0.00012 0.00000 -0.00026 -0.00026 2.63548 R43 2.04021 -0.00015 0.00000 -0.00041 -0.00041 2.03981 R44 2.62385 -0.00003 0.00000 -0.00007 -0.00007 2.62377 R45 2.04903 -0.00006 0.00000 -0.00017 -0.00017 2.04885 R46 2.63065 0.00002 0.00000 0.00004 0.00004 2.63069 R47 2.04810 -0.00001 0.00000 -0.00002 -0.00002 2.04809 R48 2.62511 -0.00006 0.00000 -0.00013 -0.00013 2.62498 R49 2.04862 0.00001 0.00000 0.00002 0.00002 2.04864 R50 2.04816 0.00002 0.00000 0.00007 0.00007 2.04823 R51 2.63989 -0.00000 0.00000 -0.00001 -0.00001 2.63988 R52 2.64675 0.00003 0.00000 0.00007 0.00007 2.64682 R53 2.63111 -0.00003 0.00000 -0.00007 -0.00007 2.63104 R54 2.04308 -0.00003 0.00000 -0.00007 -0.00007 2.04301 R55 2.62433 -0.00001 0.00000 -0.00002 -0.00002 2.62430 R56 2.04780 -0.00003 0.00000 -0.00010 -0.00010 2.04770 R57 2.63012 0.00005 0.00000 0.00011 0.00011 2.63023 R58 2.04763 0.00001 0.00000 0.00002 0.00002 2.04765 R59 2.62490 0.00000 0.00000 0.00001 0.00001 2.62491 R60 2.04802 0.00003 0.00000 0.00009 0.00009 2.04811 R61 2.04414 0.00003 0.00000 0.00009 0.00009 2.04423 A1 1.29905 -0.00018 0.00000 -0.00093 -0.00093 1.29812 A2 2.05562 -0.00007 0.00000 -0.00060 -0.00060 2.05501 A3 1.53542 0.00023 0.00000 0.00172 0.00172 1.53714 A4 2.26495 0.00002 0.00000 0.00020 0.00019 2.26514 A5 1.69832 -0.00000 0.00000 -0.00054 -0.00054 1.69778 A6 2.82957 0.00005 0.00000 0.00082 0.00082 2.83039 A7 1.64779 0.00005 0.00000 -0.00063 -0.00063 1.64716 A8 1.63439 -0.00004 0.00000 -0.00020 -0.00020 1.63419 A9 1.95680 0.00003 0.00000 0.00015 0.00015 1.95695 A10 1.64928 -0.00008 0.00000 0.00045 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-0.00002 0.00000 -0.00093 -0.00093 -3.14018 D144 0.00048 -0.00001 0.00000 -0.00042 -0.00042 0.00006 D145 0.00019 0.00001 0.00000 0.00030 0.00030 0.00049 D146 -3.14144 0.00001 0.00000 0.00037 0.00037 -3.14107 D147 -3.13954 -0.00001 0.00000 -0.00021 -0.00021 -3.13975 D148 0.00202 -0.00000 0.00000 -0.00014 -0.00014 0.00188 D149 3.06132 0.00000 0.00000 0.00009 0.00009 3.06141 D150 -0.08068 0.00004 0.00000 0.00163 0.00163 -0.07904 D151 0.01186 0.00000 0.00000 -0.00005 -0.00005 0.01180 D152 -3.13015 0.00003 0.00000 0.00149 0.00149 -3.12865 D153 -3.09482 -0.00001 0.00000 -0.00058 -0.00058 -3.09540 D154 0.03793 0.00001 0.00000 0.00032 0.00032 0.03826 D155 -0.04475 -0.00001 0.00000 -0.00046 -0.00046 -0.04521 D156 3.08801 0.00001 0.00000 0.00044 0.00044 3.08845 D157 0.02292 0.00001 0.00000 0.00055 0.00055 0.02346 D158 -3.12634 0.00003 0.00000 0.00111 0.00111 -3.12524 D159 -3.11827 -0.00002 0.00000 -0.00098 -0.00098 -3.11925 D160 0.01565 -0.00001 0.00000 -0.00042 -0.00042 0.01523 D161 -0.02527 -0.00001 0.00000 -0.00053 -0.00053 -0.02580 D162 3.12708 -0.00001 0.00000 -0.00036 -0.00036 3.12672 D163 3.12404 -0.00003 0.00000 -0.00109 -0.00109 3.12295 D164 -0.00679 -0.00002 0.00000 -0.00092 -0.00092 -0.00771 D165 -0.00726 0.00000 0.00000 0.00002 0.00002 -0.00724 D166 -3.13131 -0.00001 0.00000 -0.00044 -0.00044 -3.13175 D167 3.12358 -0.00000 0.00000 -0.00015 -0.00015 3.12344 D168 -0.00047 -0.00001 0.00000 -0.00061 -0.00061 -0.00108 D169 0.04299 0.00001 0.00000 0.00047 0.00047 0.04346 D170 -3.08992 -0.00001 0.00000 -0.00041 -0.00041 -3.09033 D171 -3.11606 0.00002 0.00000 0.00093 0.00093 -3.11513 D172 0.03421 0.00000 0.00000 0.00005 0.00005 0.03426 Item Value Threshold Converged? Maximum Force 0.008428 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.250423 0.001800 NO RMS Displacement 0.044718 0.001200 NO Predicted change in Energy=-4.879572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.227226 -0.131270 0.014686 2 8 0 -0.051306 -0.328952 -1.071491 3 6 0 -0.538517 -1.657649 -0.727446 4 6 0 0.419876 -1.910447 0.450397 5 6 0 1.222068 -3.203783 0.475766 6 1 0 0.564201 -4.078186 0.539158 7 1 0 1.855922 -3.330266 -0.402077 8 1 0 1.877089 -3.240280 1.349240 9 1 0 -0.127114 -1.814716 1.388513 10 6 0 -0.373410 -2.561112 -1.951698 11 1 0 -0.971009 -2.170627 -2.777455 12 1 0 0.668185 -2.606318 -2.269313 13 1 0 -0.714046 -3.576042 -1.738105 14 6 0 -2.009126 -1.601150 -0.321211 15 6 0 -2.618620 -2.711331 0.264233 16 6 0 -3.961711 -2.680924 0.619007 17 6 0 -4.729040 -1.543791 0.394639 18 6 0 -4.119421 -0.447643 -0.197380 19 6 0 -2.779755 -0.460236 -0.557316 20 1 0 -2.331083 0.407547 -1.014870 21 35 0 -5.158500 1.135790 -0.523948 22 1 0 -5.773606 -1.513617 0.672688 23 1 0 -4.418190 -3.549174 1.079578 24 1 0 -2.039330 -3.608309 0.450649 25 6 0 2.899801 -0.751265 -0.497629 26 6 0 3.110209 -0.943708 -1.866039 27 6 0 4.316922 -1.449371 -2.335490 28 6 0 5.340332 -1.756947 -1.444441 29 6 0 5.145284 -1.555120 -0.083191 30 6 0 3.931183 -1.062410 0.388616 31 1 0 3.808059 -0.906016 1.452058 32 1 0 5.940238 -1.778706 0.618834 33 1 0 6.284310 -2.143742 -1.809386 34 1 0 4.460805 -1.592302 -3.400103 35 1 0 2.331542 -0.680973 -2.572664 36 6 0 1.509868 1.617112 -0.736887 37 6 0 0.603823 2.286085 -1.565250 38 6 0 0.878093 3.562390 -2.055987 39 6 0 2.067603 4.199985 -1.729935 40 6 0 2.982859 3.549975 -0.906686 41 6 0 2.702463 2.279146 -0.420976 42 1 0 3.434128 1.798557 0.218160 43 1 0 3.917163 4.032627 -0.643275 44 1 0 2.282274 5.191026 -2.112526 45 1 0 0.155087 4.054524 -2.696742 46 1 0 -0.325272 1.809278 -1.838345 47 6 0 1.210973 0.471551 1.789232 48 6 0 0.702034 1.729346 2.121572 49 6 0 0.604859 2.134468 3.450067 50 6 0 1.040856 1.300059 4.470958 51 6 0 1.547454 0.042293 4.156879 52 6 0 1.606654 -0.374341 2.833115 53 1 0 1.959846 -1.374633 2.621287 54 1 0 1.882625 -0.622324 4.944658 55 1 0 0.978141 1.620487 5.504166 56 1 0 0.192280 3.109255 3.681904 57 1 0 0.375624 2.403870 1.342293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1672251 0.0808623 0.0757571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3762.2554387757 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.85D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999927 0.009906 -0.002478 0.006398 Ang= 1.38 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66799757 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000170827 0.000180033 -0.000236859 2 8 0.000007684 0.000949340 0.001068874 3 6 0.001625827 -0.000056299 -0.000300944 4 6 0.000196291 -0.000093098 -0.000192272 5 6 0.000043096 0.000055790 -0.000146139 6 1 0.000004602 -0.000028651 -0.000036297 7 1 0.000019577 0.000024995 0.000000082 8 1 0.000028129 -0.000007329 0.000009200 9 1 -0.000076924 0.000005304 -0.000097320 10 6 0.000123769 0.000071602 0.000371798 11 1 -0.000009945 -0.000029513 0.000028522 12 1 -0.000063129 0.000134988 -0.000045589 13 1 -0.000174264 -0.000072514 0.000009768 14 6 -0.004314384 -0.000036915 0.001302628 15 6 0.001078649 -0.000100189 -0.000310154 16 6 0.000936879 -0.000929704 -0.000880772 17 6 -0.001513751 0.000135645 0.000477544 18 6 0.001220108 0.000663129 0.000029306 19 6 0.001290267 -0.000720400 -0.000723244 20 1 -0.000525683 -0.000443068 -0.000576474 21 35 -0.000144523 -0.000025538 0.000040930 22 1 -0.000081784 -0.000016881 0.000019654 23 1 -0.000043925 -0.000000726 0.000054421 24 1 0.000156600 0.000391225 -0.000033178 25 6 0.000111451 -0.000026162 0.000024785 26 6 -0.000006818 -0.000011592 0.000000906 27 6 0.000003313 0.000005074 -0.000004054 28 6 -0.000002309 0.000000730 -0.000005876 29 6 -0.000002609 -0.000005850 0.000000107 30 6 0.000011761 -0.000050898 -0.000007161 31 1 -0.000037937 -0.000076991 -0.000000951 32 1 -0.000000668 -0.000000644 -0.000002115 33 1 0.000002125 0.000001321 -0.000000317 34 1 0.000000285 -0.000000096 -0.000001703 35 1 -0.000014798 0.000003348 -0.000005589 36 6 0.000072068 -0.000001272 0.000110028 37 6 0.000160907 0.000057088 -0.000045485 38 6 -0.000031206 -0.000002046 -0.000028312 39 6 -0.000006352 0.000001354 -0.000030192 40 6 -0.000041393 0.000041271 0.000029065 41 6 0.000093150 0.000102178 -0.000080207 42 1 -0.000053821 0.000014072 0.000019533 43 1 0.000000655 -0.000003428 0.000006190 44 1 -0.000007700 -0.000013389 -0.000001231 45 1 0.000008129 -0.000008428 0.000009161 46 1 0.000146990 0.000033439 0.000095797 47 6 0.000034921 -0.000044598 -0.000056599 48 6 0.000026138 -0.000113802 0.000073454 49 6 0.000011735 0.000023820 -0.000011890 50 6 -0.000000164 0.000017176 0.000002725 51 6 -0.000002365 0.000001364 0.000028920 52 6 -0.000003703 0.000010198 -0.000004010 53 1 0.000011307 0.000055162 0.000042645 54 1 -0.000005276 0.000004609 -0.000001384 55 1 -0.000007557 -0.000003919 -0.000003592 56 1 -0.000005017 0.000002228 -0.000001866 57 1 -0.000077582 -0.000062538 0.000015734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004314384 RMS 0.000469703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001891441 RMS 0.000234170 Search for a local minimum. Step number 2 out of a maximum of 342 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 1 2 DE= -4.36D-04 DEPred=-4.88D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9214D-01 Trust test= 8.94D-01 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00233 0.00364 0.00426 0.00441 Eigenvalues --- 0.00459 0.00472 0.00839 0.01192 0.01218 Eigenvalues --- 0.01321 0.01553 0.02074 0.02112 0.02116 Eigenvalues --- 0.02136 0.02143 0.02156 0.02158 0.02162 Eigenvalues --- 0.02169 0.02173 0.02177 0.02178 0.02192 Eigenvalues --- 0.02192 0.02196 0.02200 0.02203 0.02209 Eigenvalues --- 0.02210 0.02211 0.02212 0.02212 0.02213 Eigenvalues --- 0.02214 0.02216 0.02216 0.02218 0.02224 Eigenvalues --- 0.02225 0.02239 0.02263 0.02274 0.02494 Eigenvalues --- 0.03433 0.04114 0.04634 0.05324 0.05386 Eigenvalues --- 0.05507 0.05586 0.05693 0.06012 0.07454 Eigenvalues --- 0.09357 0.09550 0.09851 0.12935 0.13938 Eigenvalues --- 0.14326 0.15103 0.15579 0.15996 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.17206 0.17941 0.18331 Eigenvalues --- 0.21033 0.21824 0.21994 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22158 0.22570 Eigenvalues --- 0.23424 0.23466 0.23471 0.23528 0.24047 Eigenvalues --- 0.24913 0.24991 0.25000 0.25391 0.25623 Eigenvalues --- 0.29389 0.30156 0.30928 0.33945 0.34135 Eigenvalues --- 0.34539 0.34633 0.34657 0.34800 0.34801 Eigenvalues --- 0.34834 0.35030 0.35480 0.35505 0.35532 Eigenvalues --- 0.35534 0.35536 0.35538 0.35543 0.35544 Eigenvalues --- 0.35552 0.35557 0.35568 0.35580 0.35766 Eigenvalues --- 0.35788 0.35831 0.35835 0.35854 0.36018 Eigenvalues --- 0.36246 0.42197 0.42272 0.42359 0.42394 Eigenvalues --- 0.42418 0.42545 0.42953 0.43294 0.45905 Eigenvalues --- 0.45998 0.46099 0.46359 0.46554 0.46623 Eigenvalues --- 0.46783 0.46959 0.46972 0.47051 0.47140 Eigenvalues --- 0.47263 0.47399 0.47401 0.47426 0.47794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.36467904D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83060 0.16940 Iteration 1 RMS(Cart)= 0.01705633 RMS(Int)= 0.00008547 Iteration 2 RMS(Cart)= 0.00014534 RMS(Int)= 0.00001905 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19219 0.00016 -0.00016 0.00051 0.00035 3.19254 R2 3.78282 0.00009 0.00006 0.00023 0.00029 3.78311 R3 3.50714 0.00015 -0.00002 0.00066 0.00064 3.50778 R4 3.63574 -0.00034 0.00009 -0.00189 -0.00180 3.63394 R5 3.54175 -0.00014 0.00001 -0.00065 -0.00063 3.54112 R6 2.75225 -0.00055 0.00020 -0.00163 -0.00142 2.75082 R7 2.90903 0.00039 0.00010 0.00136 0.00145 2.91049 R8 2.89214 0.00007 -0.00003 0.00027 0.00025 2.89239 R9 2.88510 -0.00165 -0.00070 -0.00387 -0.00457 2.88053 R10 2.87641 0.00009 0.00002 0.00024 0.00026 2.87666 R11 2.06008 -0.00000 -0.00001 0.00002 0.00001 2.06009 R12 2.07129 -0.00002 -0.00004 0.00003 -0.00001 2.07128 R13 2.06004 -0.00003 -0.00000 -0.00007 -0.00008 2.05997 R14 2.06434 -0.00000 -0.00001 0.00000 -0.00000 2.06434 R15 2.06273 0.00003 0.00000 0.00008 0.00008 2.06281 R16 2.05958 -0.00007 -0.00002 -0.00016 -0.00018 2.05940 R17 2.06295 -0.00016 -0.00008 -0.00030 -0.00038 2.06257 R18 2.63665 0.00099 -0.00070 0.00327 0.00256 2.63921 R19 2.63974 -0.00189 0.00045 -0.00478 -0.00434 2.63540 R20 2.62576 -0.00053 0.00077 -0.00236 -0.00159 2.62417 R21 2.04832 -0.00009 -0.00101 0.00162 0.00061 2.04894 R22 2.62679 0.00118 -0.00018 0.00276 0.00259 2.62938 R23 2.04785 -0.00003 0.00001 -0.00010 -0.00010 2.04776 R24 2.62098 -0.00071 0.00029 -0.00193 -0.00163 2.61935 R25 2.04347 -0.00002 -0.00000 -0.00005 -0.00006 2.04342 R26 2.62149 0.00034 -0.00074 0.00193 0.00118 2.62267 R27 3.63181 0.00011 0.00014 0.00032 0.00046 3.63228 R28 2.03855 0.00069 0.00111 -0.00025 0.00087 2.03942 R29 2.64146 0.00003 0.00000 0.00005 0.00005 2.64152 R30 2.63614 0.00004 -0.00000 0.00010 0.00009 2.63624 R31 2.62681 -0.00000 0.00000 -0.00001 -0.00001 2.62680 R32 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R33 2.62933 -0.00002 -0.00000 -0.00004 -0.00004 2.62929 R34 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04801 R35 2.62650 -0.00003 -0.00000 -0.00005 -0.00005 2.62645 R36 2.04745 -0.00000 -0.00000 0.00000 -0.00000 2.04745 R37 2.63168 0.00001 -0.00001 0.00004 0.00003 2.63171 R38 2.04822 0.00000 -0.00000 0.00001 0.00001 2.04823 R39 2.04451 -0.00007 -0.00001 -0.00017 -0.00018 2.04433 R40 2.64199 -0.00014 -0.00001 -0.00028 -0.00029 2.64170 R41 2.64587 -0.00001 -0.00000 -0.00002 -0.00002 2.64585 R42 2.63548 0.00003 0.00004 -0.00002 0.00003 2.63550 R43 2.03981 0.00016 0.00007 0.00028 0.00035 2.04015 R44 2.62377 0.00004 0.00001 0.00005 0.00006 2.62384 R45 2.04885 0.00000 0.00003 -0.00005 -0.00002 2.04883 R46 2.63069 0.00001 -0.00001 0.00003 0.00002 2.63071 R47 2.04809 0.00001 0.00000 0.00001 0.00002 2.04810 R48 2.62498 0.00004 0.00002 0.00005 0.00007 2.62505 R49 2.04864 -0.00000 -0.00000 -0.00001 -0.00001 2.04863 R50 2.04823 -0.00005 -0.00001 -0.00010 -0.00011 2.04812 R51 2.63988 -0.00009 0.00000 -0.00019 -0.00019 2.63969 R52 2.64682 -0.00003 -0.00001 -0.00005 -0.00006 2.64676 R53 2.63104 0.00002 0.00001 0.00002 0.00003 2.63107 R54 2.04301 0.00007 0.00001 0.00017 0.00018 2.04319 R55 2.62430 -0.00000 0.00000 -0.00001 -0.00001 2.62430 R56 2.04770 0.00000 0.00002 -0.00002 -0.00000 2.04770 R57 2.63023 0.00002 -0.00002 0.00008 0.00006 2.63029 R58 2.04765 -0.00000 -0.00000 0.00000 -0.00000 2.04765 R59 2.62491 0.00001 -0.00000 0.00002 0.00002 2.62493 R60 2.04811 -0.00000 -0.00001 0.00002 0.00001 2.04812 R61 2.04423 -0.00003 -0.00001 -0.00005 -0.00007 2.04416 A1 1.29812 0.00010 0.00016 0.00057 0.00073 1.29885 A2 2.05501 -0.00006 0.00010 -0.00121 -0.00110 2.05391 A3 1.53714 -0.00029 -0.00029 -0.00173 -0.00202 1.53512 A4 2.26514 -0.00004 -0.00003 -0.00011 -0.00015 2.26500 A5 1.69778 -0.00008 0.00009 0.00034 0.00043 1.69821 A6 2.83039 -0.00020 -0.00014 -0.00149 -0.00163 2.82876 A7 1.64716 0.00005 0.00011 0.00039 0.00049 1.64765 A8 1.63419 0.00019 0.00003 0.00163 0.00167 1.63586 A9 1.95695 0.00012 -0.00003 0.00151 0.00148 1.95844 A10 1.64973 0.00002 -0.00008 -0.00123 -0.00131 1.64842 A11 1.78039 -0.00007 -0.00010 -0.00053 -0.00063 1.77976 A12 1.69340 0.00027 0.00009 0.00114 0.00124 1.69463 A13 1.88967 0.00013 -0.00003 0.00026 0.00022 1.88989 A14 1.92978 -0.00088 -0.00211 -0.00934 -0.01144 1.91833 A15 2.03526 -0.00006 0.00049 0.00330 0.00377 2.03904 A16 1.98469 0.00031 0.00081 0.00258 0.00338 1.98807 A17 1.91623 0.00014 0.00038 0.00078 0.00114 1.91737 A18 1.50936 -0.00030 -0.00011 -0.00115 -0.00127 1.50809 A19 2.14870 0.00033 -0.00006 0.00061 0.00055 2.14925 A20 1.88770 -0.00019 -0.00004 -0.00143 -0.00146 1.88623 A21 2.07190 0.00013 0.00015 0.00152 0.00167 2.07358 A22 1.90882 0.00008 0.00006 0.00046 0.00052 1.90934 A23 1.90150 -0.00009 -0.00001 -0.00019 -0.00020 1.90130 A24 1.94174 0.00005 0.00008 0.00014 0.00022 1.94195 A25 1.97317 -0.00000 -0.00003 0.00005 0.00002 1.97319 A26 1.93663 0.00002 0.00001 0.00013 0.00013 1.93676 A27 1.87863 -0.00003 0.00002 -0.00020 -0.00017 1.87846 A28 1.86188 -0.00004 -0.00010 -0.00008 -0.00018 1.86170 A29 1.86645 -0.00001 0.00001 -0.00006 -0.00004 1.86640 A30 1.91230 0.00005 -0.00002 0.00029 0.00027 1.91257 A31 1.93982 -0.00023 -0.00028 -0.00105 -0.00132 1.93849 A32 1.93762 0.00018 0.00029 0.00072 0.00101 1.93863 A33 1.89399 0.00004 0.00002 -0.00021 -0.00019 1.89380 A34 1.88575 -0.00007 -0.00000 0.00001 0.00001 1.88576 A35 1.89301 0.00003 -0.00000 0.00024 0.00024 1.89325 A36 2.09784 -0.00046 0.00541 -0.01161 -0.00613 2.09170 A37 2.11373 -0.00022 -0.00566 0.00964 0.00406 2.11778 A38 2.07123 0.00068 0.00029 0.00193 0.00224 2.07347 A39 2.10827 -0.00043 -0.00083 0.00001 -0.00084 2.10743 A40 2.09111 0.00055 -0.00146 0.00539 0.00394 2.09505 A41 2.08379 -0.00012 0.00229 -0.00542 -0.00311 2.08068 A42 2.10630 -0.00030 0.00053 -0.00172 -0.00120 2.10510 A43 2.09226 0.00019 -0.00022 0.00104 0.00082 2.09308 A44 2.08462 0.00011 -0.00031 0.00068 0.00038 2.08500 A45 2.06326 0.00009 0.00004 0.00060 0.00063 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-0.00000 -0.00009 0.00011 0.00003 3.13950 D139 -3.14062 -0.00001 0.00031 -0.00123 -0.00091 -3.14153 D140 -0.00062 -0.00000 0.00015 -0.00053 -0.00038 -0.00100 D141 -0.00018 0.00001 -0.00000 0.00083 0.00083 0.00065 D142 3.14005 0.00001 -0.00009 0.00079 0.00071 3.14076 D143 -3.14018 0.00001 0.00016 0.00013 0.00029 -3.13989 D144 0.00006 0.00000 0.00007 0.00010 0.00017 0.00022 D145 0.00049 0.00000 -0.00005 0.00051 0.00046 0.00095 D146 -3.14107 0.00001 -0.00006 0.00053 0.00047 -3.14060 D147 -3.13975 0.00001 0.00004 0.00055 0.00058 -3.13917 D148 0.00188 0.00001 0.00002 0.00057 0.00059 0.00247 D149 3.06141 0.00001 -0.00002 -0.00054 -0.00056 3.06086 D150 -0.07904 -0.00003 -0.00028 -0.00141 -0.00168 -0.08073 D151 0.01180 0.00000 0.00001 0.00038 0.00039 0.01219 D152 -3.12865 -0.00003 -0.00025 -0.00049 -0.00074 -3.12939 D153 -3.09540 0.00003 0.00010 0.00086 0.00096 -3.09444 D154 0.03826 -0.00001 -0.00005 -0.00050 -0.00055 0.03770 D155 -0.04521 0.00000 0.00008 -0.00019 -0.00011 -0.04532 D156 3.08845 -0.00004 -0.00007 -0.00155 -0.00163 3.08682 D157 0.02346 -0.00000 -0.00009 -0.00022 -0.00031 0.02315 D158 -3.12524 -0.00001 -0.00019 -0.00025 -0.00044 -3.12567 D159 -3.11925 0.00003 0.00017 0.00064 0.00080 -3.11845 D160 0.01523 0.00002 0.00007 0.00061 0.00068 0.01591 D161 -0.02580 0.00000 0.00009 -0.00013 -0.00004 -0.02584 D162 3.12672 -0.00000 0.00006 -0.00015 -0.00009 3.12663 D163 3.12295 0.00001 0.00019 -0.00010 0.00009 3.12303 D164 -0.00771 0.00001 0.00016 -0.00012 0.00004 -0.00768 D165 -0.00724 0.00000 -0.00000 0.00032 0.00031 -0.00692 D166 -3.13175 0.00001 0.00007 0.00022 0.00029 -3.13146 D167 3.12344 0.00001 0.00002 0.00034 0.00036 3.12380 D168 -0.00108 0.00001 0.00010 0.00024 0.00034 -0.00074 D169 0.04346 -0.00001 -0.00008 -0.00016 -0.00024 0.04322 D170 -3.09033 0.00003 0.00007 0.00118 0.00125 -3.08908 D171 -3.11513 -0.00001 -0.00016 -0.00006 -0.00022 -3.11535 D172 0.03426 0.00003 -0.00001 0.00128 0.00127 0.03553 Item Value Threshold Converged? Maximum Force 0.001891 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.070173 0.001800 NO RMS Displacement 0.017066 0.001200 NO Predicted change in Energy=-6.882239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.226684 -0.135018 0.016276 2 8 0 -0.049008 -0.345119 -1.071199 3 6 0 -0.527083 -1.675107 -0.722540 4 6 0 0.432224 -1.918812 0.457477 5 6 0 1.243662 -3.206385 0.489288 6 1 0 0.592158 -4.085331 0.555392 7 1 0 1.879574 -3.331999 -0.387142 8 1 0 1.897754 -3.234734 1.363757 9 1 0 -0.115442 -1.822530 1.395146 10 6 0 -0.361901 -2.580603 -1.945442 11 1 0 -0.960906 -2.192718 -2.771462 12 1 0 0.679559 -2.623189 -2.263540 13 1 0 -0.699690 -3.595977 -1.730471 14 6 0 -1.996147 -1.610021 -0.321112 15 6 0 -2.604955 -2.719285 0.269988 16 6 0 -3.948189 -2.688908 0.620909 17 6 0 -4.715468 -1.551497 0.389408 18 6 0 -4.103389 -0.455650 -0.198592 19 6 0 -2.762470 -0.468817 -0.556249 20 1 0 -2.306098 0.398253 -1.008589 21 35 0 -5.140065 1.129160 -0.527555 22 1 0 -5.760814 -1.520173 0.664264 23 1 0 -4.405771 -3.555408 1.083556 24 1 0 -2.026661 -3.615036 0.466978 25 6 0 2.904251 -0.743760 -0.494431 26 6 0 3.115274 -0.938188 -1.862494 27 6 0 4.325469 -1.435747 -2.331629 28 6 0 5.352002 -1.732924 -1.440678 29 6 0 5.156545 -1.528693 -0.079872 30 6 0 3.939014 -1.044198 0.391643 31 1 0 3.816131 -0.885298 1.454645 32 1 0 5.953919 -1.743832 0.622054 33 1 0 6.298683 -2.113287 -1.805380 34 1 0 4.469585 -1.580326 -3.395987 35 1 0 2.334158 -0.683101 -2.569221 36 6 0 1.492477 1.613018 -0.739801 37 6 0 0.581298 2.266568 -1.574565 38 6 0 0.839926 3.545434 -2.067165 39 6 0 2.017912 4.201283 -1.735387 40 6 0 2.937129 3.567312 -0.904064 41 6 0 2.672625 2.293641 -0.416773 42 1 0 3.406800 1.826096 0.229024 43 1 0 3.862242 4.064672 -0.635640 44 1 0 2.220452 5.194343 -2.119381 45 1 0 0.113626 4.025208 -2.713525 46 1 0 -0.339466 1.775402 -1.851138 47 6 0 1.203601 0.474933 1.787954 48 6 0 0.710366 1.741782 2.108963 49 6 0 0.606025 2.154961 3.434445 50 6 0 1.018883 1.319019 4.463663 51 6 0 1.509231 0.052068 4.160761 52 6 0 1.575685 -0.371912 2.839667 53 1 0 1.914430 -1.378887 2.636254 54 1 0 1.825955 -0.613745 4.955139 55 1 0 0.950768 1.645514 5.494626 56 1 0 0.206238 3.137129 3.657368 57 1 0 0.402944 2.417518 1.322909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671490 0.0812676 0.0760675 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3765.0615148674 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.18D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.95D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.001345 0.000431 -0.001888 Ang= 0.27 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66802206 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000329552 0.000002589 -0.000040521 2 8 -0.000044754 -0.000347380 -0.000322578 3 6 0.000037260 0.000275562 0.000069825 4 6 -0.000025593 -0.000084448 0.000234888 5 6 -0.000022370 0.000025745 0.000127421 6 1 -0.000006374 -0.000014362 0.000008797 7 1 -0.000019601 -0.000031160 0.000012994 8 1 -0.000021740 -0.000031411 -0.000008567 9 1 -0.000023368 -0.000052388 0.000202375 10 6 0.000180963 0.000043990 -0.000022615 11 1 -0.000003783 0.000043367 -0.000048792 12 1 -0.000021198 -0.000003187 -0.000087326 13 1 -0.000015566 -0.000028585 -0.000012358 14 6 -0.000183357 -0.000122214 0.000281614 15 6 0.000853700 0.000254697 0.000137448 16 6 0.000232541 -0.000326869 -0.000332400 17 6 -0.000699303 0.000171305 0.000011281 18 6 0.000537996 0.000315284 0.000205671 19 6 0.000558149 -0.000386647 -0.000384186 20 1 -0.000254937 -0.000005003 0.000051379 21 35 -0.000091125 -0.000012967 -0.000010413 22 1 -0.000032581 -0.000034514 0.000071899 23 1 -0.000038042 0.000062459 0.000081325 24 1 -0.000367933 0.000047232 0.000075866 25 6 -0.000060379 0.000003155 0.000050133 26 6 -0.000044397 -0.000003675 0.000030344 27 6 -0.000007485 -0.000006707 0.000000340 28 6 -0.000005379 0.000007585 0.000006621 29 6 0.000015505 0.000016166 -0.000016276 30 6 -0.000028768 0.000092940 0.000087151 31 1 0.000131838 0.000261872 -0.000023574 32 1 0.000005551 0.000007865 0.000004374 33 1 0.000003941 0.000002468 -0.000001530 34 1 0.000001720 -0.000000231 0.000002086 35 1 0.000015343 0.000000275 0.000008360 36 6 -0.000012767 -0.000059589 -0.000102268 37 6 -0.000011480 -0.000051538 0.000063441 38 6 -0.000060794 0.000000964 -0.000043255 39 6 -0.000024258 0.000050777 0.000022070 40 6 0.000019806 -0.000051645 -0.000025821 41 6 -0.000140194 -0.000342850 0.000148035 42 1 0.000043825 -0.000034759 -0.000006493 43 1 -0.000012795 0.000006266 0.000000648 44 1 -0.000001487 -0.000005480 -0.000003384 45 1 -0.000013978 -0.000005981 0.000001788 46 1 -0.000062374 -0.000037432 -0.000077198 47 6 0.000028616 0.000014067 0.000072575 48 6 -0.000055500 0.000332536 -0.000070926 49 6 0.000018652 0.000013313 -0.000055281 50 6 -0.000010394 -0.000004751 0.000015215 51 6 -0.000002963 -0.000049197 -0.000043816 52 6 -0.000081999 -0.000013753 -0.000128346 53 1 -0.000106429 -0.000124296 -0.000119681 54 1 -0.000004223 0.000005889 0.000006268 55 1 0.000013834 0.000008114 0.000002842 56 1 0.000004343 0.000014862 0.000002537 57 1 0.000245639 0.000191677 -0.000110003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853700 RMS 0.000157365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013372 RMS 0.000153108 Search for a local minimum. Step number 3 out of a maximum of 342 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 1 2 3 DE= -2.45D-05 DEPred=-6.88D-05 R= 3.56D-01 Trust test= 3.56D-01 RLast= 8.91D-02 DXMaxT set to 3.92D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00363 0.00372 0.00426 0.00443 Eigenvalues --- 0.00463 0.00473 0.00859 0.01214 0.01234 Eigenvalues --- 0.01322 0.01560 0.01924 0.02112 0.02118 Eigenvalues --- 0.02136 0.02143 0.02158 0.02162 0.02167 Eigenvalues --- 0.02172 0.02176 0.02177 0.02191 0.02192 Eigenvalues --- 0.02196 0.02198 0.02201 0.02204 0.02209 Eigenvalues --- 0.02210 0.02211 0.02212 0.02212 0.02214 Eigenvalues --- 0.02215 0.02216 0.02217 0.02220 0.02224 Eigenvalues --- 0.02225 0.02248 0.02262 0.02272 0.02498 Eigenvalues --- 0.03401 0.04064 0.04396 0.05323 0.05508 Eigenvalues --- 0.05582 0.05684 0.05766 0.06037 0.07587 Eigenvalues --- 0.09237 0.09654 0.10168 0.12449 0.13711 Eigenvalues --- 0.14349 0.14535 0.15636 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.16122 0.17203 0.18039 0.18403 Eigenvalues --- 0.20868 0.21403 0.21994 0.21999 0.22000 Eigenvalues --- 0.22000 0.22001 0.22009 0.22133 0.22298 Eigenvalues --- 0.23445 0.23466 0.23522 0.23586 0.23990 Eigenvalues --- 0.24951 0.24998 0.25251 0.25524 0.27383 Eigenvalues --- 0.29405 0.30158 0.31042 0.34134 0.34368 Eigenvalues --- 0.34539 0.34637 0.34657 0.34800 0.34813 Eigenvalues --- 0.34849 0.35023 0.35480 0.35505 0.35532 Eigenvalues --- 0.35536 0.35536 0.35538 0.35543 0.35544 Eigenvalues --- 0.35551 0.35557 0.35568 0.35580 0.35783 Eigenvalues --- 0.35789 0.35823 0.35831 0.35983 0.36180 Eigenvalues --- 0.36236 0.42199 0.42280 0.42362 0.42393 Eigenvalues --- 0.42466 0.42504 0.42643 0.43148 0.44200 Eigenvalues --- 0.45992 0.46113 0.46362 0.46555 0.46639 Eigenvalues --- 0.46783 0.46896 0.46968 0.47052 0.47140 Eigenvalues --- 0.47263 0.47375 0.47401 0.47402 0.47755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.22832398D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.26931 1.09901 -0.36832 Iteration 1 RMS(Cart)= 0.01799063 RMS(Int)= 0.00016104 Iteration 2 RMS(Cart)= 0.00026097 RMS(Int)= 0.00003602 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19254 0.00003 0.00008 0.00014 0.00022 3.19275 R2 3.78311 0.00027 -0.00035 0.00119 0.00084 3.78395 R3 3.50778 -0.00041 -0.00042 -0.00005 -0.00047 3.50731 R4 3.63394 0.00027 0.00111 -0.00109 0.00002 3.63396 R5 3.54112 0.00057 0.00043 0.00036 0.00079 3.54191 R6 2.75082 0.00043 0.00060 -0.00064 -0.00004 2.75078 R7 2.91049 -0.00037 -0.00127 0.00108 -0.00019 2.91030 R8 2.89239 -0.00010 -0.00012 0.00007 -0.00006 2.89233 R9 2.88053 0.00019 0.00485 -0.00582 -0.00097 2.87957 R10 2.87666 -0.00006 -0.00023 0.00023 0.00000 2.87666 R11 2.06009 -0.00009 0.00003 -0.00012 -0.00009 2.06000 R12 2.07128 -0.00000 0.00010 -0.00010 -0.00000 2.07127 R13 2.05997 0.00004 0.00006 -0.00005 0.00002 2.05998 R14 2.06434 -0.00000 0.00002 -0.00002 -0.00000 2.06433 R15 2.06281 -0.00004 -0.00006 0.00005 -0.00002 2.06279 R16 2.05940 0.00005 0.00017 -0.00016 0.00001 2.05941 R17 2.06257 -0.00002 0.00045 -0.00056 -0.00011 2.06246 R18 2.63921 0.00049 -0.00034 0.00148 0.00116 2.64036 R19 2.63540 -0.00044 0.00219 -0.00378 -0.00157 2.63383 R20 2.62417 -0.00004 -0.00052 0.00000 -0.00051 2.62365 R21 2.04894 -0.00033 0.00174 -0.00181 -0.00007 2.04887 R22 2.62938 0.00043 -0.00150 0.00256 0.00105 2.63043 R23 2.04776 -0.00001 0.00006 -0.00010 -0.00004 2.04772 R24 2.61935 -0.00049 0.00057 -0.00141 -0.00086 2.61849 R25 2.04342 0.00001 0.00004 -0.00005 -0.00001 2.04341 R26 2.62267 0.00017 0.00075 -0.00025 0.00050 2.62317 R27 3.63228 0.00005 -0.00064 0.00087 0.00023 3.63250 R28 2.03942 0.00024 -0.00305 0.00343 0.00038 2.03980 R29 2.64152 -0.00003 -0.00004 0.00003 -0.00001 2.64151 R30 2.63624 -0.00015 -0.00006 -0.00003 -0.00009 2.63615 R31 2.62680 0.00001 0.00000 0.00001 0.00001 2.62681 R32 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R33 2.62929 0.00008 0.00004 0.00001 0.00005 2.62934 R34 2.04801 0.00000 0.00000 -0.00000 0.00000 2.04801 R35 2.62645 0.00007 0.00004 -0.00001 0.00004 2.62649 R36 2.04745 -0.00000 0.00001 -0.00001 -0.00000 2.04744 R37 2.63171 -0.00003 0.00001 -0.00003 -0.00002 2.63169 R38 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R39 2.04433 0.00025 0.00014 0.00006 0.00020 2.04453 R40 2.64170 0.00007 0.00023 -0.00025 -0.00002 2.64168 R41 2.64585 0.00005 0.00002 0.00001 0.00003 2.64588 R42 2.63550 0.00009 -0.00012 0.00019 0.00008 2.63558 R43 2.04015 -0.00010 -0.00041 0.00039 -0.00001 2.04014 R44 2.62384 -0.00003 -0.00007 0.00007 -0.00001 2.62383 R45 2.04883 0.00001 -0.00005 0.00005 -0.00000 2.04883 R46 2.63071 -0.00001 -0.00000 -0.00000 -0.00000 2.63071 R47 2.04810 0.00000 -0.00002 0.00003 0.00001 2.04811 R48 2.62505 0.00000 -0.00010 0.00012 0.00002 2.62507 R49 2.04863 0.00000 0.00001 -0.00001 0.00000 2.04864 R50 2.04812 0.00003 0.00011 -0.00010 0.00000 2.04813 R51 2.63969 0.00034 0.00014 0.00008 0.00022 2.63991 R52 2.64676 0.00006 0.00007 -0.00004 0.00003 2.64679 R53 2.63107 0.00007 -0.00004 0.00011 0.00007 2.63114 R54 2.04319 -0.00027 -0.00016 -0.00006 -0.00022 2.04296 R55 2.62430 -0.00007 -0.00000 -0.00005 -0.00005 2.62425 R56 2.04770 0.00001 -0.00003 0.00004 0.00001 2.04770 R57 2.63029 -0.00008 -0.00001 -0.00004 -0.00005 2.63024 R58 2.04765 0.00001 0.00001 -0.00000 0.00001 2.04766 R59 2.62493 -0.00003 -0.00001 -0.00002 -0.00003 2.62490 R60 2.04812 -0.00001 0.00003 -0.00003 -0.00000 2.04811 R61 2.04416 0.00001 0.00008 -0.00009 -0.00001 2.04415 A1 1.29885 -0.00015 -0.00088 0.00050 -0.00038 1.29847 A2 2.05391 0.00012 0.00058 -0.00070 -0.00012 2.05379 A3 1.53512 0.00016 0.00211 -0.00190 0.00021 1.53533 A4 2.26500 0.00020 0.00018 0.00078 0.00096 2.26596 A5 1.69821 0.00014 -0.00051 0.00030 -0.00022 1.69800 A6 2.82876 0.00001 0.00150 -0.00160 -0.00010 2.82867 A7 1.64765 -0.00014 -0.00059 0.00006 -0.00052 1.64713 A8 1.63586 -0.00014 -0.00130 0.00125 -0.00005 1.63582 A9 1.95844 -0.00034 -0.00103 0.00002 -0.00101 1.95743 A10 1.64842 0.00021 0.00112 0.00008 0.00121 1.64963 A11 1.77976 0.00007 0.00068 -0.00033 0.00035 1.78010 A12 1.69463 -0.00013 -0.00111 0.00102 -0.00009 1.69454 A13 1.88989 0.00005 -0.00011 0.00027 0.00018 1.89007 A14 1.91833 0.00015 0.01294 -0.01503 -0.00210 1.91624 A15 2.03904 -0.00008 -0.00382 0.00418 0.00038 2.03941 A16 1.98807 0.00006 -0.00423 0.00516 0.00095 1.98902 A17 1.91737 -0.00004 -0.00166 0.00195 0.00031 1.91769 A18 1.50809 0.00020 0.00117 -0.00106 0.00010 1.50820 A19 2.14925 -0.00012 -0.00027 0.00030 0.00003 2.14928 A20 1.88623 0.00002 0.00116 -0.00115 0.00001 1.88624 A21 2.07358 -0.00017 -0.00154 0.00143 -0.00012 2.07346 A22 1.90934 -0.00004 -0.00051 0.00013 -0.00038 1.90896 A23 1.90130 0.00012 0.00016 0.00009 0.00025 1.90155 A24 1.94195 0.00001 -0.00033 0.00042 0.00009 1.94205 A25 1.97319 -0.00003 0.00004 -0.00013 -0.00010 1.97310 A26 1.93676 0.00002 -0.00011 0.00021 0.00010 1.93686 A27 1.87846 -0.00000 0.00008 -0.00017 -0.00009 1.87837 A28 1.86170 0.00001 0.00035 -0.00030 0.00005 1.86175 A29 1.86640 -0.00001 0.00000 -0.00007 -0.00007 1.86634 A30 1.91257 -0.00006 -0.00015 0.00010 -0.00005 1.91252 A31 1.93849 -0.00010 0.00157 -0.00217 -0.00060 1.93789 A32 1.93863 0.00006 -0.00136 0.00178 0.00042 1.93905 A33 1.89380 0.00007 0.00010 -0.00006 0.00005 1.89385 A34 1.88576 0.00002 -0.00000 0.00012 0.00012 1.88588 A35 1.89325 0.00002 -0.00017 0.00025 0.00008 1.89333 A36 2.09170 0.00042 -0.00728 0.00584 -0.00154 2.09016 A37 2.11778 -0.00033 0.00933 -0.00810 0.00111 2.11890 A38 2.07347 -0.00009 -0.00226 0.00276 0.00047 2.07394 A39 2.10743 -0.00009 0.00243 -0.00270 -0.00025 2.10718 A40 2.09505 -0.00015 0.00029 0.00055 0.00082 2.09587 A41 2.08068 0.00024 -0.00271 0.00216 -0.00058 2.08010 A42 2.10510 -0.00002 -0.00027 -0.00009 -0.00036 2.10475 A43 2.09308 0.00012 -0.00012 0.00060 0.00047 2.09355 A44 2.08500 -0.00010 0.00039 -0.00050 -0.00012 2.08488 A45 2.06389 -0.00002 -0.00054 0.00068 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-0.00001 0.00058 0.00057 -3.14096 D140 -0.00100 0.00000 -0.00006 0.00006 -0.00000 -0.00100 D141 0.00065 -0.00003 -0.00060 0.00013 -0.00047 0.00018 D142 3.14076 -0.00003 -0.00033 -0.00022 -0.00054 3.14022 D143 -3.13989 0.00000 -0.00056 0.00066 0.00010 -3.13978 D144 0.00022 0.00000 -0.00028 0.00031 0.00003 0.00026 D145 0.00095 -0.00001 -0.00023 -0.00016 -0.00038 0.00057 D146 -3.14060 -0.00002 -0.00021 -0.00012 -0.00033 -3.14093 D147 -3.13917 -0.00002 -0.00050 0.00019 -0.00031 -3.13948 D148 0.00247 -0.00002 -0.00049 0.00023 -0.00026 0.00221 D149 3.06086 -0.00001 0.00044 0.00010 0.00054 3.06140 D150 -0.08073 0.00007 0.00183 -0.00026 0.00158 -0.07915 D151 0.01219 -0.00003 -0.00030 -0.00036 -0.00066 0.01153 D152 -3.12939 0.00005 0.00109 -0.00072 0.00037 -3.12902 D153 -3.09444 -0.00010 -0.00091 -0.00004 -0.00096 -3.09539 D154 0.03770 0.00002 0.00052 -0.00004 0.00048 0.03818 D155 -0.04532 0.00001 -0.00009 0.00043 0.00034 -0.04498 D156 3.08682 0.00014 0.00135 0.00042 0.00177 3.08859 D157 0.02315 0.00002 0.00043 0.00002 0.00045 0.02360 D158 -3.12567 0.00004 0.00073 -0.00017 0.00056 -3.12511 D159 -3.11845 -0.00007 -0.00095 0.00038 -0.00057 -3.11902 D160 0.01591 -0.00005 -0.00065 0.00019 -0.00046 0.01545 D161 -0.02584 0.00001 -0.00016 0.00025 0.00009 -0.02575 D162 3.12663 0.00000 -0.00007 -0.00005 -0.00012 3.12651 D163 3.12303 -0.00001 -0.00047 0.00044 -0.00003 3.12301 D164 -0.00768 -0.00002 -0.00037 0.00013 -0.00023 -0.00791 D165 -0.00692 -0.00002 -0.00022 -0.00018 -0.00040 -0.00732 D166 -3.13146 -0.00003 -0.00037 -0.00014 -0.00052 -3.13197 D167 3.12380 -0.00001 -0.00032 0.00013 -0.00019 3.12361 D168 -0.00074 -0.00002 -0.00047 0.00016 -0.00031 -0.00104 D169 0.04322 0.00002 0.00035 -0.00016 0.00019 0.04341 D170 -3.08908 -0.00010 -0.00106 -0.00015 -0.00121 -3.09030 D171 -3.11535 0.00003 0.00050 -0.00020 0.00031 -3.11504 D172 0.03553 -0.00009 -0.00091 -0.00019 -0.00110 0.03443 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.090020 0.001800 NO RMS Displacement 0.017998 0.001200 NO Predicted change in Energy=-5.548929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224986 -0.132727 0.015227 2 8 0 -0.050743 -0.340897 -1.072753 3 6 0 -0.526167 -1.673351 -0.730033 4 6 0 0.433696 -1.920311 0.448726 5 6 0 1.247465 -3.206543 0.474751 6 1 0 0.597650 -4.087003 0.537203 7 1 0 1.883266 -3.327169 -0.402470 8 1 0 1.902008 -3.237511 1.348792 9 1 0 -0.114365 -1.829097 1.386614 10 6 0 -0.359982 -2.573071 -1.957019 11 1 0 -0.959465 -2.182086 -2.781215 12 1 0 0.681631 -2.612330 -2.275055 13 1 0 -0.696121 -3.589958 -1.746978 14 6 0 -1.994953 -1.609887 -0.329276 15 6 0 -2.602586 -2.723201 0.256844 16 6 0 -3.945719 -2.696043 0.607343 17 6 0 -4.714051 -1.557627 0.380997 18 6 0 -4.102424 -0.458044 -0.199378 19 6 0 -2.761163 -0.468093 -0.556869 20 1 0 -2.303628 0.401999 -1.002668 21 35 0 -5.139581 1.128437 -0.519353 22 1 0 -5.759687 -1.528591 0.654979 23 1 0 -4.403053 -3.565197 1.065186 24 1 0 -2.023603 -3.619088 0.450968 25 6 0 2.903182 -0.736435 -0.498474 26 6 0 3.116264 -0.920523 -1.867643 27 6 0 4.327486 -1.413937 -2.338517 28 6 0 5.352715 -1.717338 -1.448121 29 6 0 5.154990 -1.523566 -0.086093 30 6 0 3.936504 -1.043122 0.387066 31 1 0 3.811357 -0.892747 1.451152 32 1 0 5.951250 -1.743859 0.615498 33 1 0 6.300131 -2.094590 -1.814141 34 1 0 4.473397 -1.550489 -3.403691 35 1 0 2.336092 -0.660541 -2.573631 36 6 0 1.487638 1.618839 -0.733770 37 6 0 0.568962 2.279952 -1.554216 38 6 0 0.826493 3.560351 -2.043515 39 6 0 2.011136 4.209898 -1.723257 40 6 0 2.938385 3.567883 -0.907170 41 6 0 2.674895 2.292805 -0.422997 42 1 0 3.415554 1.818803 0.210578 43 1 0 3.868984 4.060046 -0.648297 44 1 0 2.212871 5.204050 -2.104853 45 1 0 0.094117 4.046192 -2.678384 46 1 0 -0.357016 1.793699 -1.821894 47 6 0 1.202824 0.467719 1.790604 48 6 0 0.674281 1.716827 2.125159 49 6 0 0.573228 2.119177 3.454259 50 6 0 1.024851 1.291124 4.473489 51 6 0 1.551289 0.042086 4.157182 52 6 0 1.614515 -0.372396 2.832934 53 1 0 1.983529 -1.366563 2.619451 54 1 0 1.899050 -0.617552 4.943689 55 1 0 0.959222 1.609663 5.507103 56 1 0 0.145293 3.086918 3.687785 57 1 0 0.335507 2.386749 1.347218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1672748 0.0812500 0.0760961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3765.2165020096 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.20D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.85D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002526 -0.000436 -0.000682 Ang= -0.30 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66803823 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000285221 -0.000028039 0.000080823 2 8 -0.000383123 -0.000504123 -0.000534607 3 6 -0.000359848 0.000339103 0.000105739 4 6 0.000047488 -0.000026133 0.000153628 5 6 -0.000062278 0.000009990 0.000070853 6 1 -0.000007989 0.000010003 -0.000003519 7 1 -0.000024968 -0.000035506 0.000035962 8 1 -0.000007948 0.000040642 0.000018914 9 1 -0.000007977 0.000044019 -0.000028870 10 6 0.000090157 0.000011061 -0.000099777 11 1 -0.000001170 0.000039172 -0.000048607 12 1 -0.000009648 -0.000038036 -0.000059618 13 1 0.000019837 -0.000002983 -0.000022282 14 6 0.000998254 -0.000181185 -0.000038678 15 6 0.000616011 0.000336536 0.000232091 16 6 -0.000043201 -0.000126638 -0.000130739 17 6 -0.000321011 0.000140903 -0.000100128 18 6 0.000208130 0.000173597 0.000207950 19 6 0.000222551 -0.000230705 -0.000267163 20 1 -0.000136839 0.000111691 0.000247540 21 35 -0.000065119 -0.000007021 -0.000024395 22 1 -0.000002389 -0.000032399 0.000065243 23 1 -0.000029648 0.000064955 0.000064719 24 1 -0.000432442 -0.000071557 0.000086407 25 6 0.000028412 0.000044726 -0.000001175 26 6 0.000008089 0.000008005 0.000021704 27 6 0.000013737 0.000003246 -0.000002380 28 6 -0.000004731 0.000004064 -0.000002298 29 6 -0.000005051 -0.000001266 -0.000001909 30 6 0.000016915 -0.000051230 -0.000033663 31 1 -0.000082507 -0.000153545 0.000008675 32 1 -0.000001912 -0.000000068 0.000000234 33 1 0.000001682 0.000000206 -0.000000017 34 1 0.000001864 0.000002184 -0.000000867 35 1 0.000017380 0.000008706 0.000003492 36 6 0.000043374 0.000069474 -0.000184458 37 6 -0.000069100 0.000078490 0.000020078 38 6 0.000022635 0.000035592 0.000008857 39 6 0.000008371 -0.000017438 -0.000019925 40 6 -0.000033149 0.000016957 0.000026264 41 6 0.000004266 0.000168880 0.000013871 42 1 0.000018191 -0.000000457 0.000005847 43 1 -0.000004227 -0.000000225 0.000001963 44 1 0.000002067 -0.000003472 0.000002418 45 1 -0.000014148 -0.000004588 0.000004741 46 1 -0.000054892 -0.000070181 -0.000022389 47 6 0.000064570 -0.000062842 -0.000119415 48 6 0.000018339 -0.000160001 0.000047167 49 6 0.000002503 -0.000006777 0.000031160 50 6 0.000003475 0.000003285 -0.000011520 51 6 0.000005370 0.000022353 0.000023295 52 6 0.000034520 0.000047757 0.000064005 53 1 0.000071860 0.000074869 0.000069287 54 1 -0.000001049 -0.000000519 0.000000922 55 1 -0.000003312 -0.000006147 0.000000864 56 1 -0.000007511 -0.000003867 -0.000003595 57 1 -0.000127635 -0.000083520 0.000037283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998254 RMS 0.000146790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663234 RMS 0.000116003 Search for a local minimum. Step number 4 out of a maximum of 342 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 1 2 3 4 DE= -1.62D-05 DEPred=-5.55D-05 R= 2.91D-01 Trust test= 2.91D-01 RLast= 9.95D-02 DXMaxT set to 3.92D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00229 0.00364 0.00415 0.00439 0.00457 Eigenvalues --- 0.00472 0.00751 0.00889 0.01213 0.01317 Eigenvalues --- 0.01362 0.01536 0.01971 0.02115 0.02118 Eigenvalues --- 0.02139 0.02143 0.02158 0.02162 0.02167 Eigenvalues --- 0.02173 0.02175 0.02177 0.02191 0.02192 Eigenvalues --- 0.02196 0.02200 0.02203 0.02208 0.02210 Eigenvalues --- 0.02211 0.02211 0.02212 0.02213 0.02214 Eigenvalues --- 0.02215 0.02216 0.02217 0.02224 0.02225 Eigenvalues --- 0.02244 0.02260 0.02261 0.02272 0.02536 Eigenvalues --- 0.03455 0.04076 0.04762 0.05324 0.05510 Eigenvalues --- 0.05582 0.05681 0.05784 0.06045 0.07861 Eigenvalues --- 0.09511 0.09730 0.10175 0.12665 0.13463 Eigenvalues --- 0.14305 0.14784 0.15642 0.15997 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 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16029 Eigenvalues --- 0.16072 0.16151 0.17201 0.18134 0.18430 Eigenvalues --- 0.20463 0.21231 0.21994 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22009 0.22099 0.22263 Eigenvalues --- 0.23446 0.23472 0.23519 0.23573 0.23937 Eigenvalues --- 0.24952 0.25073 0.25190 0.25623 0.28944 Eigenvalues --- 0.29398 0.30161 0.31131 0.34134 0.34539 Eigenvalues --- 0.34626 0.34644 0.34784 0.34813 0.34818 Eigenvalues --- 0.34998 0.35211 0.35480 0.35505 0.35532 Eigenvalues --- 0.35536 0.35537 0.35538 0.35543 0.35544 Eigenvalues --- 0.35551 0.35557 0.35568 0.35580 0.35788 Eigenvalues --- 0.35805 0.35831 0.35963 0.36005 0.36138 Eigenvalues --- 0.36301 0.40965 0.42201 0.42284 0.42370 Eigenvalues --- 0.42394 0.42498 0.42739 0.43208 0.43870 Eigenvalues --- 0.46009 0.46125 0.46365 0.46556 0.46651 Eigenvalues --- 0.46783 0.46897 0.46967 0.47052 0.47141 Eigenvalues --- 0.47263 0.47358 0.47401 0.47403 0.47771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.73912322D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52262 0.33054 0.12015 0.02669 Iteration 1 RMS(Cart)= 0.00753228 RMS(Int)= 0.00002465 Iteration 2 RMS(Cart)= 0.00004087 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19275 -0.00006 -0.00018 0.00010 -0.00008 3.19267 R2 3.78395 0.00012 -0.00043 0.00090 0.00047 3.78441 R3 3.50731 0.00012 0.00013 -0.00018 -0.00005 3.50726 R4 3.63396 0.00007 0.00027 0.00030 0.00057 3.63453 R5 3.54191 -0.00022 -0.00028 0.00023 -0.00005 3.54186 R6 2.75078 0.00066 0.00026 0.00092 0.00118 2.75197 R7 2.91030 -0.00031 -0.00011 -0.00071 -0.00082 2.90948 R8 2.89233 -0.00010 -0.00001 -0.00023 -0.00024 2.89210 R9 2.87957 0.00056 0.00102 0.00024 0.00127 2.88083 R10 2.87666 -0.00013 -0.00004 -0.00020 -0.00024 2.87643 R11 2.06000 0.00004 0.00004 -0.00002 0.00002 2.06001 R12 2.07127 -0.00001 -0.00000 -0.00001 -0.00002 2.07126 R13 2.05998 0.00004 0.00000 0.00008 0.00008 2.06006 R14 2.06433 -0.00001 0.00000 -0.00002 -0.00002 2.06431 R15 2.06279 -0.00004 -0.00000 -0.00007 -0.00008 2.06271 R16 2.05941 0.00006 0.00002 0.00010 0.00012 2.05953 R17 2.06246 0.00001 0.00010 -0.00006 0.00004 2.06249 R18 2.64036 0.00022 -0.00104 0.00104 -0.00000 2.64036 R19 2.63383 0.00006 0.00146 -0.00103 0.00043 2.63426 R20 2.62365 0.00006 0.00060 -0.00024 0.00036 2.62401 R21 2.04887 -0.00031 -0.00022 -0.00054 -0.00075 2.04811 R22 2.63043 0.00015 -0.00091 0.00090 -0.00001 2.63042 R23 2.04772 -0.00000 0.00003 -0.00003 0.00000 2.04772 R24 2.61849 -0.00031 0.00070 -0.00094 -0.00024 2.61824 R25 2.04341 0.00001 0.00001 0.00001 0.00002 2.04343 R26 2.62317 0.00009 -0.00053 0.00040 -0.00013 2.62304 R27 3.63250 0.00003 -0.00016 0.00027 0.00011 3.63262 R28 2.03980 0.00007 -0.00013 0.00042 0.00028 2.04008 R29 2.64151 0.00001 -0.00000 0.00000 0.00000 2.64151 R30 2.63615 0.00006 0.00003 -0.00002 0.00001 2.63616 R31 2.62681 -0.00001 -0.00000 -0.00000 -0.00001 2.62681 R32 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R33 2.62934 -0.00004 -0.00002 0.00001 -0.00001 2.62932 R34 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R35 2.62649 -0.00003 -0.00001 0.00000 -0.00001 2.62648 R36 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R37 2.63169 0.00001 0.00000 -0.00001 -0.00001 2.63168 R38 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R39 2.04453 -0.00015 -0.00007 -0.00001 -0.00008 2.04446 R40 2.64168 0.00009 0.00005 0.00009 0.00014 2.64182 R41 2.64588 -0.00004 -0.00001 -0.00001 -0.00002 2.64586 R42 2.63558 -0.00001 -0.00003 0.00006 0.00002 2.63560 R43 2.04014 -0.00006 -0.00003 -0.00010 -0.00013 2.04001 R44 2.62383 -0.00001 -0.00000 -0.00002 -0.00003 2.62380 R45 2.04883 0.00001 0.00001 0.00001 0.00002 2.04885 R46 2.63071 -0.00004 -0.00000 -0.00004 -0.00005 2.63066 R47 2.04811 -0.00000 -0.00000 0.00000 -0.00000 2.04811 R48 2.62507 0.00003 -0.00001 0.00004 0.00002 2.62509 R49 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R50 2.04813 0.00000 0.00001 0.00002 0.00003 2.04815 R51 2.63991 -0.00014 -0.00007 0.00005 -0.00003 2.63988 R52 2.64679 -0.00002 -0.00001 0.00001 0.00000 2.64679 R53 2.63114 -0.00003 -0.00003 0.00003 -0.00001 2.63113 R54 2.04296 0.00013 0.00008 -0.00004 0.00004 2.04301 R55 2.62425 0.00003 0.00003 -0.00002 0.00001 2.62426 R56 2.04770 0.00000 0.00000 0.00001 0.00001 2.04771 R57 2.63024 0.00002 0.00001 -0.00002 -0.00001 2.63023 R58 2.04766 -0.00001 -0.00000 -0.00000 -0.00001 2.04765 R59 2.62490 0.00001 0.00001 -0.00001 -0.00000 2.62490 R60 2.04811 -0.00000 -0.00000 -0.00001 -0.00001 2.04811 R61 2.04415 -0.00000 0.00001 -0.00001 0.00000 2.04415 A1 1.29847 -0.00002 0.00010 -0.00048 -0.00038 1.29809 A2 2.05379 -0.00018 0.00023 -0.00071 -0.00048 2.05332 A3 1.53533 0.00018 0.00015 0.00091 0.00106 1.53639 A4 2.26596 -0.00002 -0.00044 0.00056 0.00012 2.26608 A5 1.69800 -0.00011 0.00005 -0.00012 -0.00007 1.69793 A6 2.82867 0.00016 0.00026 0.00035 0.00062 2.82928 A7 1.64713 0.00008 0.00020 -0.00049 -0.00029 1.64683 A8 1.63582 -0.00001 -0.00022 0.00010 -0.00012 1.63569 A9 1.95743 0.00021 0.00026 0.00001 0.00027 1.95770 A10 1.64963 -0.00020 -0.00040 0.00010 -0.00029 1.64934 A11 1.78010 -0.00004 -0.00009 0.00037 0.00028 1.78039 A12 1.69454 -0.00013 -0.00012 -0.00041 -0.00054 1.69400 A13 1.89007 -0.00003 -0.00012 -0.00002 -0.00014 1.88993 A14 1.91624 0.00035 0.00235 0.00136 0.00371 1.91994 A15 2.03941 -0.00008 -0.00066 -0.00106 -0.00171 2.03770 A16 1.98902 -0.00000 -0.00082 0.00032 -0.00051 1.98852 A17 1.91769 -0.00006 -0.00026 -0.00003 -0.00028 1.91740 A18 1.50820 0.00019 0.00012 0.00049 0.00061 1.50880 A19 2.14928 -0.00013 -0.00011 -0.00012 -0.00022 2.14906 A20 1.88624 0.00002 0.00020 0.00008 0.00029 1.88653 A21 2.07346 -0.00012 -0.00017 -0.00069 -0.00086 2.07260 A22 1.90896 -0.00002 0.00012 -0.00013 -0.00002 1.90894 A23 1.90155 0.00008 -0.00009 0.00035 0.00026 1.90181 A24 1.94205 -0.00001 -0.00006 0.00003 -0.00003 1.94201 A25 1.97310 -0.00002 0.00004 -0.00012 -0.00008 1.97301 A26 1.93686 -0.00004 -0.00007 -0.00003 -0.00010 1.93676 A27 1.87837 0.00001 0.00007 -0.00004 0.00003 1.87840 A28 1.86175 0.00001 -0.00001 0.00005 0.00003 1.86179 A29 1.86634 0.00004 0.00004 0.00013 0.00017 1.86650 A30 1.91252 -0.00006 -0.00002 -0.00020 -0.00022 1.91229 A31 1.93789 -0.00003 0.00044 -0.00056 -0.00012 1.93777 A32 1.93905 0.00000 -0.00030 0.00032 0.00002 1.93907 A33 1.89385 0.00004 0.00001 0.00016 0.00017 1.89402 A34 1.88588 0.00004 -0.00006 0.00025 0.00019 1.88606 A35 1.89333 0.00001 -0.00007 0.00005 -0.00002 1.89331 A36 2.09016 0.00062 0.00249 0.00038 0.00288 2.09304 A37 2.11890 -0.00037 -0.00202 -0.00020 -0.00221 2.11669 A38 2.07394 -0.00025 -0.00051 -0.00015 -0.00065 2.07329 A39 2.10718 0.00001 0.00011 -0.00015 -0.00004 2.10714 A40 2.09587 -0.00031 -0.00120 -0.00049 -0.00169 2.09418 A41 2.08010 0.00031 0.00109 0.00064 0.00174 2.08184 A42 2.10475 0.00008 0.00043 -0.00005 0.00038 2.10513 A43 2.09355 0.00006 -0.00038 0.00055 0.00017 2.09372 A44 2.08488 -0.00014 -0.00005 -0.00050 -0.00055 2.08433 A45 2.06403 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0.00012 0.00003 -0.00063 D138 3.13931 -0.00000 0.00008 -0.00023 -0.00016 3.13915 D139 -3.14096 0.00000 -0.00009 0.00046 0.00037 -3.14059 D140 -0.00100 0.00001 0.00008 0.00010 0.00018 -0.00082 D141 0.00018 0.00001 0.00010 -0.00023 -0.00012 0.00006 D142 3.14022 0.00001 0.00014 -0.00022 -0.00007 3.14014 D143 -3.13978 0.00000 -0.00007 0.00013 0.00006 -3.13972 D144 0.00026 0.00000 -0.00003 0.00014 0.00011 0.00036 D145 0.00057 0.00001 0.00011 -0.00005 0.00006 0.00063 D146 -3.14093 0.00001 0.00008 -0.00005 0.00003 -3.14090 D147 -3.13948 0.00001 0.00007 -0.00006 0.00001 -3.13947 D148 0.00221 0.00001 0.00004 -0.00006 -0.00002 0.00219 D149 3.06140 0.00000 -0.00018 -0.00015 -0.00033 3.06107 D150 -0.07915 -0.00005 -0.00055 -0.00026 -0.00081 -0.07996 D151 0.01153 0.00002 0.00026 0.00011 0.00037 0.01190 D152 -3.12902 -0.00003 -0.00011 0.00000 -0.00011 -3.12913 D153 -3.09539 0.00005 0.00033 0.00015 0.00048 -3.09491 D154 0.03818 -0.00002 -0.00016 0.00002 -0.00013 0.03805 D155 -0.04498 -0.00001 -0.00013 -0.00010 -0.00024 -0.04522 D156 3.08859 -0.00008 -0.00062 -0.00023 -0.00085 3.08774 D157 0.02360 -0.00001 -0.00018 -0.00004 -0.00023 0.02337 D158 -3.12511 -0.00002 -0.00023 -0.00007 -0.00030 -3.12541 D159 -3.11902 0.00004 0.00018 0.00006 0.00024 -3.11878 D160 0.01545 0.00003 0.00013 0.00004 0.00017 0.01562 D161 -0.02575 -0.00000 -0.00002 -0.00003 -0.00005 -0.02581 D162 3.12651 0.00000 0.00008 0.00000 0.00008 3.12660 D163 3.12301 0.00001 0.00003 -0.00001 0.00002 3.12303 D164 -0.00791 0.00001 0.00013 0.00003 0.00016 -0.00775 D165 -0.00732 0.00001 0.00014 0.00004 0.00018 -0.00714 D166 -3.13197 0.00002 0.00022 0.00008 0.00029 -3.13168 D167 3.12361 0.00001 0.00004 0.00000 0.00005 3.12365 D168 -0.00104 0.00002 0.00011 0.00004 0.00016 -0.00089 D169 0.04341 -0.00001 -0.00007 0.00003 -0.00004 0.04338 D170 -3.09030 0.00006 0.00041 0.00016 0.00057 -3.08973 D171 -3.11504 -0.00002 -0.00014 -0.00001 -0.00014 -3.11519 D172 0.03443 0.00005 0.00034 0.00012 0.00046 0.03489 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.035518 0.001800 NO RMS Displacement 0.007533 0.001200 NO Predicted change in Energy=-1.856738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.225360 -0.132560 0.015494 2 8 0 -0.050640 -0.341051 -1.072038 3 6 0 -0.529059 -1.672309 -0.726190 4 6 0 0.429664 -1.917409 0.453316 5 6 0 1.240540 -3.205255 0.482318 6 1 0 0.588775 -4.084101 0.546993 7 1 0 1.875897 -3.329344 -0.394794 8 1 0 1.895077 -3.235479 1.356377 9 1 0 -0.118675 -1.822808 1.390717 10 6 0 -0.360862 -2.575919 -1.949880 11 1 0 -0.959286 -2.187615 -2.776057 12 1 0 0.681317 -2.615865 -2.266189 13 1 0 -0.696957 -3.592250 -1.736997 14 6 0 -1.998782 -1.610665 -0.326031 15 6 0 -2.607981 -2.721666 0.262843 16 6 0 -3.950966 -2.691276 0.614387 17 6 0 -4.717902 -1.552328 0.386030 18 6 0 -4.105401 -0.455676 -0.198647 19 6 0 -2.764418 -0.468850 -0.556817 20 1 0 -2.308031 0.399719 -1.007104 21 35 0 -5.140309 1.131318 -0.523671 22 1 0 -5.763551 -1.521382 0.659797 23 1 0 -4.409787 -3.558644 1.074128 24 1 0 -2.029423 -3.617393 0.456740 25 6 0 2.901940 -0.741677 -0.496995 26 6 0 3.112690 -0.933205 -1.865505 27 6 0 4.322265 -1.431359 -2.335609 28 6 0 5.348256 -1.732041 -1.445178 29 6 0 5.152902 -1.530884 -0.083884 30 6 0 3.935991 -1.045804 0.388587 31 1 0 3.812852 -0.889615 1.452027 32 1 0 5.949786 -1.749027 0.617665 33 1 0 6.294411 -2.112988 -1.810633 34 1 0 4.466293 -1.573788 -3.400269 35 1 0 2.331838 -0.675680 -2.571641 36 6 0 1.493028 1.617174 -0.736779 37 6 0 0.578424 2.278220 -1.561943 38 6 0 0.839601 3.557362 -2.052631 39 6 0 2.023998 4.205783 -1.729266 40 6 0 2.947302 3.563864 -0.908685 41 6 0 2.680098 2.290090 -0.423086 42 1 0 3.417735 1.816114 0.214050 43 1 0 3.877707 4.055107 -0.647374 44 1 0 2.228644 5.198885 -2.112040 45 1 0 0.110413 4.043036 -2.691309 46 1 0 -0.346965 1.792715 -1.832710 47 6 0 1.204331 0.471740 1.789547 48 6 0 0.691510 1.728666 2.119195 49 6 0 0.590174 2.135172 3.447005 50 6 0 1.025693 1.303050 4.469929 51 6 0 1.536018 0.046122 4.158526 52 6 0 1.599487 -0.371919 2.835412 53 1 0 1.955009 -1.371786 2.625677 54 1 0 1.870810 -0.616747 4.947935 55 1 0 0.959852 1.624596 5.502594 56 1 0 0.174791 3.109293 3.676651 57 1 0 0.365767 2.401693 1.338340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671503 0.0812239 0.0760447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.6673422302 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.20D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.88D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001223 0.000154 0.000784 Ang= 0.17 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805690 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000060962 0.000059687 0.000004662 2 8 -0.000246292 -0.000134796 -0.000027745 3 6 0.000080712 0.000090845 -0.000024208 4 6 0.000085605 -0.000010093 0.000028385 5 6 -0.000000167 0.000009719 -0.000007692 6 1 0.000008290 -0.000004332 -0.000005067 7 1 0.000003563 0.000007972 -0.000005991 8 1 0.000007904 -0.000008745 0.000003004 9 1 -0.000011630 0.000011407 -0.000010728 10 6 -0.000029351 -0.000036762 0.000005088 11 1 0.000003244 -0.000005599 0.000000566 12 1 0.000007913 0.000005046 0.000015397 13 1 -0.000003461 0.000005185 -0.000007294 14 6 -0.000092744 0.000008447 -0.000050170 15 6 0.000276805 0.000185464 0.000146871 16 6 0.000017923 -0.000227334 -0.000147488 17 6 -0.000256076 0.000064614 -0.000004148 18 6 0.000185941 0.000164665 0.000150531 19 6 0.000047122 -0.000214463 -0.000168522 20 1 -0.000015669 0.000031126 0.000058838 21 35 -0.000025884 -0.000012559 -0.000017146 22 1 0.000025442 -0.000012437 0.000009094 23 1 -0.000013608 0.000027725 0.000016900 24 1 -0.000080742 -0.000036582 0.000007649 25 6 0.000041166 0.000013935 0.000043776 26 6 -0.000007226 -0.000003713 0.000012864 27 6 -0.000004861 0.000000869 -0.000007158 28 6 0.000001507 -0.000000262 0.000001273 29 6 0.000002491 -0.000001467 0.000000188 30 6 -0.000009795 0.000005435 0.000003077 31 1 0.000006405 0.000022189 -0.000000930 32 1 0.000000577 0.000001319 0.000000732 33 1 0.000000263 0.000000239 -0.000000665 34 1 -0.000001169 -0.000000287 -0.000001780 35 1 -0.000000250 0.000001535 -0.000005735 36 6 0.000028612 -0.000000666 0.000004583 37 6 0.000008178 0.000010872 -0.000004031 38 6 0.000015108 0.000004339 0.000014887 39 6 0.000003491 -0.000005722 -0.000007180 40 6 -0.000004250 0.000006864 0.000007346 41 6 0.000021286 0.000023634 -0.000008628 42 1 -0.000002858 -0.000000886 0.000002605 43 1 0.000003782 -0.000001220 0.000000311 44 1 0.000001729 0.000002801 0.000000501 45 1 0.000001364 0.000000836 0.000000979 46 1 0.000015676 -0.000006573 0.000016666 47 6 -0.000007478 -0.000007706 -0.000029386 48 6 -0.000006823 -0.000015523 -0.000009176 49 6 0.000001687 0.000005192 -0.000002187 50 6 -0.000007197 0.000008052 0.000003248 51 6 -0.000000547 -0.000011379 0.000005050 52 6 0.000002032 -0.000006280 -0.000009356 53 1 -0.000007162 -0.000012311 -0.000006477 54 1 -0.000000276 -0.000001283 0.000001112 55 1 0.000000022 0.000000733 0.000001218 56 1 -0.000001052 0.000000626 0.000001741 57 1 -0.000008311 -0.000002389 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276805 RMS 0.000058669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161876 RMS 0.000028005 Search for a local minimum. Step number 5 out of a maximum of 342 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 1 2 3 4 5 DE= -1.87D-05 DEPred=-1.86D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 6.5950D-01 1.2269D-01 Trust test= 1.01D+00 RLast= 4.09D-02 DXMaxT set to 3.92D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00233 0.00364 0.00417 0.00436 0.00457 Eigenvalues --- 0.00473 0.00762 0.00887 0.01215 0.01319 Eigenvalues --- 0.01360 0.01560 0.02073 0.02108 0.02119 Eigenvalues --- 0.02135 0.02143 0.02158 0.02162 0.02168 Eigenvalues --- 0.02173 0.02176 0.02177 0.02191 0.02192 Eigenvalues --- 0.02196 0.02200 0.02203 0.02208 0.02209 Eigenvalues --- 0.02211 0.02211 0.02212 0.02213 0.02214 Eigenvalues --- 0.02215 0.02216 0.02217 0.02224 0.02225 Eigenvalues --- 0.02232 0.02258 0.02266 0.02275 0.02535 Eigenvalues --- 0.03465 0.04088 0.04773 0.05325 0.05510 Eigenvalues --- 0.05584 0.05687 0.05854 0.06010 0.07637 Eigenvalues --- 0.09572 0.09824 0.10200 0.12973 0.13986 Eigenvalues --- 0.14790 0.15146 0.15437 0.15893 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16061 0.16137 0.17194 0.18129 0.18782 Eigenvalues --- 0.21214 0.21886 0.21994 0.21999 0.22000 Eigenvalues --- 0.22000 0.22003 0.22013 0.22242 0.22872 Eigenvalues --- 0.23446 0.23503 0.23525 0.23620 0.24132 Eigenvalues --- 0.24851 0.24967 0.25267 0.25879 0.29047 Eigenvalues --- 0.29435 0.30176 0.31167 0.33940 0.34135 Eigenvalues --- 0.34539 0.34633 0.34673 0.34806 0.34814 Eigenvalues --- 0.34896 0.35034 0.35480 0.35505 0.35532 Eigenvalues --- 0.35536 0.35538 0.35538 0.35543 0.35544 Eigenvalues --- 0.35551 0.35557 0.35568 0.35580 0.35788 Eigenvalues --- 0.35807 0.35831 0.35870 0.36046 0.36141 Eigenvalues --- 0.36268 0.39473 0.42201 0.42284 0.42394 Eigenvalues --- 0.42401 0.42499 0.42738 0.43110 0.43896 Eigenvalues --- 0.46002 0.46124 0.46367 0.46557 0.46653 Eigenvalues --- 0.46783 0.46786 0.46975 0.47052 0.47141 Eigenvalues --- 0.47263 0.47284 0.47402 0.47403 0.47714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.98341011D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48302 0.21450 0.16414 0.10071 0.03763 Iteration 1 RMS(Cart)= 0.00158504 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19267 -0.00003 -0.00011 0.00004 -0.00007 3.19260 R2 3.78441 0.00007 -0.00052 0.00080 0.00028 3.78469 R3 3.50726 -0.00005 0.00008 -0.00025 -0.00018 3.50708 R4 3.63453 -0.00009 -0.00003 -0.00026 -0.00029 3.63425 R5 3.54186 -0.00001 -0.00012 0.00012 -0.00001 3.54185 R6 2.75197 0.00014 -0.00036 0.00074 0.00038 2.75235 R7 2.90948 0.00000 0.00030 -0.00033 -0.00002 2.90945 R8 2.89210 0.00003 0.00010 -0.00006 0.00004 2.89214 R9 2.88083 0.00000 0.00012 -0.00006 0.00005 2.88088 R10 2.87643 0.00001 0.00009 -0.00008 0.00001 2.87644 R11 2.06001 0.00001 0.00001 0.00000 0.00002 2.06003 R12 2.07126 0.00000 0.00000 0.00000 0.00001 2.07126 R13 2.06006 -0.00001 -0.00004 0.00003 -0.00001 2.06005 R14 2.06431 -0.00000 0.00001 -0.00002 -0.00001 2.06431 R15 2.06271 -0.00000 0.00004 -0.00004 -0.00001 2.06270 R16 2.05953 -0.00001 -0.00004 0.00002 -0.00002 2.05951 R17 2.06249 -0.00001 0.00005 -0.00007 -0.00001 2.06248 R18 2.64036 0.00014 -0.00086 0.00111 0.00025 2.64061 R19 2.63426 -0.00008 0.00095 -0.00111 -0.00016 2.63410 R20 2.62401 -0.00014 0.00036 -0.00055 -0.00019 2.62382 R21 2.04811 -0.00004 0.00010 -0.00025 -0.00015 2.04796 R22 2.63042 0.00014 -0.00071 0.00095 0.00024 2.63065 R23 2.04772 -0.00000 0.00002 -0.00003 -0.00001 2.04771 R24 2.61824 -0.00016 0.00068 -0.00096 -0.00028 2.61796 R25 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R26 2.62304 0.00013 -0.00041 0.00060 0.00019 2.62323 R27 3.63262 0.00001 -0.00016 0.00020 0.00004 3.63266 R28 2.04008 -0.00000 -0.00014 0.00018 0.00005 2.04013 R29 2.64151 0.00000 -0.00000 0.00001 0.00000 2.64151 R30 2.63616 -0.00001 0.00001 -0.00003 -0.00002 2.63614 R31 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R32 2.04813 -0.00000 -0.00000 -0.00001 -0.00001 2.04812 R33 2.62932 0.00000 -0.00000 0.00001 0.00000 2.62933 R34 2.04800 0.00000 0.00000 -0.00000 0.00000 2.04800 R35 2.62648 0.00000 -0.00000 0.00001 0.00001 2.62649 R36 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R37 2.63168 0.00000 0.00000 -0.00001 -0.00000 2.63168 R38 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R39 2.04446 0.00002 0.00000 0.00003 0.00003 2.04449 R40 2.64182 -0.00001 -0.00003 0.00002 -0.00001 2.64181 R41 2.64586 -0.00002 0.00001 -0.00004 -0.00003 2.64582 R42 2.63560 -0.00002 -0.00003 0.00000 -0.00003 2.63558 R43 2.04001 0.00002 0.00004 -0.00001 0.00003 2.04003 R44 2.62380 0.00001 0.00001 0.00000 0.00001 2.62382 R45 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R46 2.63066 0.00001 0.00002 -0.00002 0.00001 2.63067 R47 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R48 2.62509 -0.00000 -0.00002 0.00002 0.00000 2.62509 R49 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R50 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R51 2.63988 -0.00000 -0.00003 0.00002 -0.00000 2.63988 R52 2.64679 -0.00001 -0.00000 -0.00001 -0.00001 2.64678 R53 2.63113 0.00000 -0.00002 0.00002 0.00001 2.63114 R54 2.04301 0.00001 0.00002 -0.00001 0.00001 2.04302 R55 2.62426 -0.00000 0.00001 -0.00001 0.00000 2.62426 R56 2.04771 0.00000 -0.00000 0.00000 0.00000 2.04771 R57 2.63023 0.00001 0.00001 0.00001 0.00002 2.63025 R58 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R59 2.62490 -0.00001 0.00001 -0.00002 -0.00001 2.62488 R60 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R61 2.04415 0.00000 0.00001 0.00000 0.00001 2.04416 A1 1.29809 0.00004 0.00025 -0.00014 0.00011 1.29819 A2 2.05332 -0.00003 0.00046 -0.00074 -0.00028 2.05303 A3 1.53639 -0.00007 -0.00040 0.00017 -0.00023 1.53616 A4 2.26608 0.00007 -0.00034 0.00083 0.00050 2.26657 A5 1.69793 -0.00004 0.00006 -0.00011 -0.00005 1.69788 A6 2.82928 -0.00003 -0.00010 -0.00008 -0.00017 2.82911 A7 1.64683 0.00003 0.00026 -0.00016 0.00011 1.64694 A8 1.63569 0.00006 -0.00015 0.00043 0.00028 1.63598 A9 1.95770 -0.00004 -0.00004 -0.00015 -0.00020 1.95750 A10 1.64934 -0.00000 -0.00005 -0.00006 -0.00011 1.64923 A11 1.78039 -0.00003 -0.00018 0.00007 -0.00011 1.78027 A12 1.69400 0.00001 0.00016 -0.00006 0.00010 1.69410 A13 1.88993 -0.00003 -0.00002 -0.00017 -0.00019 1.88975 A14 1.91994 0.00002 -0.00017 0.00046 0.00029 1.92024 A15 2.03770 0.00000 0.00036 -0.00045 -0.00009 2.03761 A16 1.98852 -0.00001 -0.00031 0.00028 -0.00004 1.98848 A17 1.91740 0.00000 -0.00002 -0.00002 -0.00004 1.91736 A18 1.50880 -0.00002 -0.00019 0.00011 -0.00008 1.50872 A19 2.14906 0.00001 0.00002 0.00004 0.00006 2.14912 A20 1.88653 -0.00001 0.00004 -0.00015 -0.00011 1.88642 A21 2.07260 0.00000 0.00028 -0.00025 0.00003 2.07263 A22 1.90894 0.00001 0.00007 -0.00004 0.00003 1.90897 A23 1.90181 -0.00001 -0.00018 0.00022 0.00004 1.90185 A24 1.94201 0.00001 -0.00002 0.00007 0.00005 1.94206 A25 1.97301 -0.00000 0.00006 -0.00008 -0.00002 1.97300 A26 1.93676 0.00001 0.00000 0.00005 0.00005 1.93681 A27 1.87840 -0.00000 0.00004 -0.00005 -0.00001 1.87839 A28 1.86179 -0.00001 -0.00003 -0.00001 -0.00004 1.86174 A29 1.86650 -0.00001 -0.00006 0.00003 -0.00003 1.86647 A30 1.91229 0.00001 0.00009 -0.00007 0.00002 1.91231 A31 1.93777 0.00002 0.00036 -0.00033 0.00004 1.93781 A32 1.93907 -0.00002 -0.00021 0.00016 -0.00005 1.93901 A33 1.89402 -0.00001 -0.00007 0.00007 0.00000 1.89402 A34 1.88606 0.00000 -0.00013 0.00015 0.00002 1.88608 A35 1.89331 -0.00000 -0.00005 0.00003 -0.00002 1.89329 A36 2.09304 0.00007 0.00103 -0.00066 0.00038 2.09342 A37 2.11669 -0.00006 -0.00101 0.00068 -0.00032 2.11637 A38 2.07329 -0.00002 -0.00005 -0.00002 -0.00006 2.07323 A39 2.10714 -0.00002 0.00003 -0.00011 -0.00008 2.10705 A40 2.09418 -0.00006 -0.00024 -0.00014 -0.00038 2.09380 A41 2.08184 0.00009 0.00022 0.00025 0.00047 2.08231 A42 2.10513 0.00003 0.00019 -0.00009 0.00011 2.10523 A43 2.09372 0.00002 -0.00039 0.00053 0.00014 2.09386 A44 2.08433 -0.00005 0.00020 -0.00044 -0.00024 2.08409 A45 2.06383 -0.00000 -0.00002 -0.00001 -0.00003 2.06380 A46 2.11143 -0.00003 -0.00003 -0.00005 -0.00008 2.11135 A47 2.10793 0.00003 0.00005 0.00006 0.00011 2.10803 A48 2.12758 -0.00002 -0.00015 0.00009 -0.00006 2.12753 A49 2.07922 0.00007 -0.00019 0.00041 0.00022 2.07944 A50 2.07638 -0.00005 0.00034 -0.00050 -0.00016 2.07622 A51 2.08940 0.00002 -0.00001 0.00014 0.00012 2.08952 A52 2.08964 0.00005 0.00058 -0.00030 0.00028 2.08991 A53 2.10413 -0.00007 -0.00057 0.00017 -0.00040 2.10373 A54 2.03925 0.00003 0.00010 -0.00003 0.00007 2.03932 A55 2.17228 -0.00005 -0.00008 -0.00003 -0.00011 2.17218 A56 2.07132 0.00002 -0.00002 0.00006 0.00004 2.07136 A57 2.10761 -0.00001 0.00001 -0.00005 -0.00004 2.10757 A58 2.09056 0.00000 0.00002 -0.00001 0.00001 2.09057 A59 2.08488 0.00001 -0.00003 0.00006 0.00003 2.08490 A60 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A61 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A62 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09703 A63 2.08505 0.00000 -0.00001 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0.00012 -0.00008 0.00003 3.13918 D139 -3.14059 -0.00000 -0.00017 0.00015 -0.00001 -3.14061 D140 -0.00082 0.00000 -0.00001 0.00004 0.00003 -0.00079 D141 0.00006 0.00000 0.00009 -0.00008 0.00001 0.00007 D142 3.14014 0.00000 0.00009 -0.00006 0.00003 3.14017 D143 -3.13972 -0.00000 -0.00007 0.00003 -0.00003 -3.13976 D144 0.00036 -0.00000 -0.00007 0.00005 -0.00002 0.00035 D145 0.00063 0.00000 0.00001 0.00004 0.00005 0.00068 D146 -3.14090 0.00000 0.00001 0.00005 0.00006 -3.14084 D147 -3.13947 0.00000 0.00002 0.00002 0.00004 -3.13943 D148 0.00219 0.00000 0.00001 0.00003 0.00005 0.00224 D149 3.06107 0.00000 0.00008 0.00011 0.00019 3.06126 D150 -0.07996 0.00000 0.00011 0.00009 0.00020 -0.07976 D151 0.01190 -0.00001 -0.00004 -0.00032 -0.00037 0.01154 D152 -3.12913 -0.00001 -0.00001 -0.00035 -0.00036 -3.12948 D153 -3.09491 -0.00000 -0.00007 -0.00016 -0.00023 -3.09514 D154 0.03805 0.00000 -0.00001 -0.00010 -0.00011 0.03794 D155 -0.04522 0.00001 0.00005 0.00028 0.00033 -0.04489 D156 3.08774 0.00001 0.00011 0.00034 0.00045 3.08819 D157 0.02337 0.00000 0.00000 0.00015 0.00016 0.02353 D158 -3.12541 0.00000 0.00000 0.00009 0.00010 -3.12531 D159 -3.11878 0.00000 -0.00003 0.00018 0.00015 -3.11863 D160 0.01562 0.00000 -0.00003 0.00011 0.00009 0.01571 D161 -0.02581 0.00000 0.00003 0.00007 0.00010 -0.02571 D162 3.12660 -0.00000 0.00002 -0.00006 -0.00004 3.12656 D163 3.12303 0.00000 0.00003 0.00013 0.00016 3.12319 D164 -0.00775 0.00000 0.00002 0.00001 0.00002 -0.00773 D165 -0.00714 -0.00000 -0.00002 -0.00012 -0.00014 -0.00728 D166 -3.13168 -0.00000 -0.00002 -0.00016 -0.00018 -3.13186 D167 3.12365 -0.00000 -0.00001 0.00001 -0.00000 3.12365 D168 -0.00089 -0.00000 -0.00001 -0.00003 -0.00004 -0.00093 D169 0.04338 -0.00000 -0.00002 -0.00006 -0.00008 0.04329 D170 -3.08973 -0.00001 -0.00008 -0.00012 -0.00020 -3.08993 D171 -3.11519 -0.00000 -0.00002 -0.00002 -0.00004 -3.11523 D172 0.03489 -0.00001 -0.00008 -0.00008 -0.00016 0.03473 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.011322 0.001800 NO RMS Displacement 0.001585 0.001200 NO Predicted change in Energy=-8.538850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.225190 -0.132565 0.015292 2 8 0 -0.050553 -0.342378 -1.072230 3 6 0 -0.528898 -1.673470 -0.724793 4 6 0 0.429744 -1.917218 0.455042 5 6 0 1.240786 -3.204934 0.485510 6 1 0 0.589169 -4.083826 0.551099 7 1 0 1.876217 -3.329880 -0.391420 8 1 0 1.895288 -3.234165 1.359624 9 1 0 -0.118637 -1.821588 1.392323 10 6 0 -0.360293 -2.578326 -1.947534 11 1 0 -0.958798 -2.191134 -2.774168 12 1 0 0.681907 -2.618284 -2.263738 13 1 0 -0.696045 -3.594530 -1.733542 14 6 0 -1.998707 -1.611990 -0.324822 15 6 0 -2.608463 -2.723012 0.263743 16 6 0 -3.951350 -2.692029 0.615222 17 6 0 -4.717901 -1.552619 0.387106 18 6 0 -4.105116 -0.456382 -0.197696 19 6 0 -2.764023 -0.470105 -0.555821 20 1 0 -2.307734 0.398353 -1.006480 21 35 0 -5.139131 1.131175 -0.522948 22 1 0 -5.763596 -1.521485 0.660684 23 1 0 -4.410758 -3.559203 1.074728 24 1 0 -2.030052 -3.618870 0.457036 25 6 0 2.901689 -0.742015 -0.496727 26 6 0 3.112670 -0.934148 -1.865119 27 6 0 4.322344 -1.432512 -2.334754 28 6 0 5.348126 -1.732883 -1.443974 29 6 0 5.152517 -1.531115 -0.082803 30 6 0 3.935554 -1.045715 0.389203 31 1 0 3.812150 -0.889037 1.452557 32 1 0 5.949241 -1.749009 0.619004 33 1 0 6.294330 -2.114051 -1.809071 34 1 0 4.466599 -1.575394 -3.399322 35 1 0 2.331965 -0.676887 -2.571507 36 6 0 1.492059 1.616407 -0.738645 37 6 0 0.577829 2.275222 -1.565996 38 6 0 0.837886 3.554252 -2.057531 39 6 0 2.020750 4.204788 -1.732767 40 6 0 2.943613 3.565113 -0.909935 41 6 0 2.677529 2.291422 -0.423497 42 1 0 3.414745 1.819228 0.215442 43 1 0 3.872807 4.058043 -0.647499 44 1 0 2.224534 5.197823 -2.116165 45 1 0 0.109063 4.038172 -2.697954 46 1 0 -0.346316 1.787958 -1.837907 47 6 0 1.204682 0.473564 1.788723 48 6 0 0.691588 1.730652 2.117321 49 6 0 0.590899 2.138532 3.444761 50 6 0 1.027518 1.307731 4.468291 51 6 0 1.538414 0.050776 4.157897 52 6 0 1.601206 -0.368678 2.835205 53 1 0 1.957384 -1.368483 2.626271 54 1 0 1.874219 -0.611008 4.947784 55 1 0 0.962212 1.630361 5.500651 56 1 0 0.175206 3.112706 3.673628 57 1 0 0.365115 2.402725 1.335943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671309 0.0812470 0.0760562 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.7571991538 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.88D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000423 -0.000081 -0.000068 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805769 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000053110 0.000035958 0.000015422 2 8 -0.000032448 -0.000082557 0.000004735 3 6 0.000085781 0.000022173 -0.000006458 4 6 0.000033940 0.000022497 0.000014189 5 6 -0.000007389 0.000006540 -0.000006239 6 1 0.000004062 0.000000516 -0.000002231 7 1 0.000001633 0.000003823 -0.000003496 8 1 0.000005704 -0.000001413 0.000002142 9 1 -0.000005675 0.000012142 -0.000009570 10 6 -0.000024568 -0.000025952 0.000000644 11 1 0.000002303 -0.000004132 0.000001785 12 1 0.000005201 0.000003701 0.000009638 13 1 0.000000436 -0.000000439 -0.000001351 14 6 -0.000142496 0.000008411 -0.000015432 15 6 0.000126392 0.000120541 0.000085995 16 6 0.000011661 -0.000149048 -0.000097688 17 6 -0.000146600 0.000024748 0.000019148 18 6 0.000106594 0.000112657 0.000085769 19 6 -0.000004922 -0.000127711 -0.000109454 20 1 0.000011605 0.000020476 0.000025402 21 35 -0.000008326 -0.000012703 -0.000010323 22 1 0.000025486 -0.000005022 -0.000004042 23 1 -0.000004220 0.000015131 0.000006702 24 1 -0.000010150 -0.000025077 -0.000007120 25 6 0.000001062 0.000017277 0.000034201 26 6 -0.000011378 -0.000005795 -0.000000398 27 6 0.000001800 0.000000501 -0.000003059 28 6 0.000000659 0.000001533 0.000000605 29 6 -0.000001530 0.000000472 -0.000000335 30 6 -0.000005452 -0.000000616 -0.000008927 31 1 -0.000005802 -0.000006929 0.000002592 32 1 -0.000000035 -0.000000016 -0.000000333 33 1 -0.000000186 0.000000164 -0.000000851 34 1 -0.000000971 -0.000000546 -0.000001852 35 1 0.000001500 0.000001740 -0.000003233 36 6 0.000020525 0.000046048 -0.000006658 37 6 -0.000005357 -0.000001807 0.000016446 38 6 0.000000802 -0.000005005 0.000000609 39 6 0.000001424 0.000000983 -0.000000094 40 6 0.000002380 -0.000006124 0.000000178 41 6 0.000003145 -0.000016957 0.000007108 42 1 0.000008379 -0.000005252 -0.000004395 43 1 0.000000651 -0.000000661 0.000000241 44 1 0.000000196 0.000003152 -0.000001195 45 1 0.000000820 0.000001434 -0.000001027 46 1 -0.000002054 -0.000000946 -0.000004712 47 6 -0.000012372 -0.000024301 -0.000051775 48 6 0.000011999 0.000008261 0.000007755 49 6 0.000000684 0.000000547 -0.000000475 50 6 -0.000003375 0.000000658 -0.000002508 51 6 -0.000000206 0.000000343 0.000001907 52 6 0.000008699 0.000005138 0.000011368 53 1 0.000000798 0.000005206 0.000005681 54 1 -0.000000298 0.000000440 -0.000000389 55 1 0.000000869 0.000001264 0.000001768 56 1 -0.000000349 0.000000171 0.000001322 57 1 0.000002082 0.000004363 0.000002269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149048 RMS 0.000034979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111507 RMS 0.000014664 Search for a local minimum. Step number 6 out of a maximum of 342 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 1 2 3 4 5 6 DE= -7.85D-07 DEPred=-8.54D-07 R= 9.20D-01 Trust test= 9.20D-01 RLast= 8.38D-03 DXMaxT set to 3.92D-01 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00305 0.00363 0.00384 0.00434 0.00459 Eigenvalues --- 0.00473 0.00759 0.00870 0.01312 0.01323 Eigenvalues --- 0.01393 0.01579 0.02003 0.02103 0.02131 Eigenvalues --- 0.02138 0.02143 0.02159 0.02166 0.02172 Eigenvalues --- 0.02175 0.02176 0.02183 0.02191 0.02193 Eigenvalues --- 0.02198 0.02200 0.02203 0.02208 0.02210 Eigenvalues --- 0.02211 0.02211 0.02212 0.02215 0.02215 Eigenvalues --- 0.02216 0.02216 0.02219 0.02224 0.02225 Eigenvalues --- 0.02237 0.02258 0.02270 0.02299 0.02533 Eigenvalues --- 0.03466 0.04085 0.04935 0.05325 0.05508 Eigenvalues --- 0.05582 0.05671 0.05710 0.05915 0.07192 Eigenvalues --- 0.09610 0.09846 0.10214 0.13092 0.14136 Eigenvalues --- 0.14432 0.15240 0.15530 0.15860 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16063 Eigenvalues --- 0.16137 0.16350 0.17201 0.18185 0.18786 Eigenvalues --- 0.21273 0.21821 0.21993 0.21999 0.22000 Eigenvalues --- 0.22000 0.22006 0.22048 0.22148 0.22709 Eigenvalues --- 0.23419 0.23483 0.23550 0.23607 0.24043 Eigenvalues --- 0.24487 0.24966 0.25614 0.28161 0.29015 Eigenvalues --- 0.29418 0.30189 0.30953 0.33371 0.34136 Eigenvalues --- 0.34539 0.34634 0.34665 0.34806 0.34822 Eigenvalues --- 0.34937 0.35026 0.35480 0.35506 0.35531 Eigenvalues --- 0.35537 0.35538 0.35543 0.35544 0.35547 Eigenvalues --- 0.35556 0.35557 0.35568 0.35580 0.35788 Eigenvalues --- 0.35831 0.35832 0.35882 0.36094 0.36156 Eigenvalues --- 0.36387 0.37969 0.42215 0.42287 0.42395 Eigenvalues --- 0.42440 0.42588 0.42741 0.42992 0.43916 Eigenvalues --- 0.45998 0.46126 0.46370 0.46568 0.46654 Eigenvalues --- 0.46696 0.46785 0.46981 0.47052 0.47141 Eigenvalues --- 0.47263 0.47265 0.47404 0.47408 0.47706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.00781406D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09565 0.38394 -0.26246 -0.16490 -0.05238 RFO-DIIS coefs: 0.00015 Iteration 1 RMS(Cart)= 0.00149090 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19260 -0.00001 0.00002 -0.00007 -0.00006 3.19254 R2 3.78469 0.00003 0.00045 -0.00008 0.00037 3.78506 R3 3.50708 -0.00002 -0.00011 -0.00006 -0.00017 3.50691 R4 3.63425 -0.00003 0.00016 -0.00049 -0.00034 3.63391 R5 3.54185 0.00002 0.00011 -0.00005 0.00006 3.54191 R6 2.75235 0.00003 0.00052 -0.00018 0.00034 2.75268 R7 2.90945 -0.00000 -0.00036 0.00033 -0.00003 2.90943 R8 2.89214 0.00002 -0.00011 0.00019 0.00008 2.89222 R9 2.88088 -0.00003 0.00016 -0.00026 -0.00009 2.88079 R10 2.87644 -0.00000 -0.00010 0.00010 -0.00000 2.87644 R11 2.06003 0.00001 -0.00001 0.00004 0.00003 2.06006 R12 2.07126 0.00000 -0.00001 0.00002 0.00001 2.07127 R13 2.06005 -0.00000 0.00004 -0.00005 -0.00001 2.06004 R14 2.06431 -0.00000 -0.00001 0.00000 -0.00001 2.06430 R15 2.06270 0.00000 -0.00004 0.00003 -0.00001 2.06270 R16 2.05951 -0.00001 0.00005 -0.00008 -0.00003 2.05948 R17 2.06248 0.00000 -0.00003 0.00001 -0.00002 2.06246 R18 2.64061 0.00008 0.00041 0.00000 0.00041 2.64102 R19 2.63410 -0.00005 -0.00038 0.00004 -0.00033 2.63376 R20 2.62382 -0.00011 -0.00004 -0.00033 -0.00037 2.62345 R21 2.04796 0.00001 -0.00036 0.00029 -0.00007 2.04790 R22 2.63065 0.00007 0.00038 -0.00000 0.00038 2.63103 R23 2.04771 0.00000 -0.00001 0.00000 -0.00001 2.04770 R24 2.61796 -0.00008 -0.00042 0.00001 -0.00040 2.61756 R25 2.04343 -0.00000 0.00001 -0.00000 0.00000 2.04343 R26 2.62323 0.00010 0.00013 0.00022 0.00035 2.62358 R27 3.63266 -0.00000 0.00013 -0.00011 0.00002 3.63268 R28 2.04013 -0.00002 0.00027 -0.00027 -0.00000 2.04012 R29 2.64151 0.00001 0.00000 0.00001 0.00001 2.64153 R30 2.63614 0.00000 -0.00001 0.00001 -0.00000 2.63614 R31 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R32 2.04812 -0.00000 -0.00000 -0.00001 -0.00001 2.04811 R33 2.62933 -0.00000 0.00000 -0.00001 -0.00000 2.62933 R34 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R35 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R36 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R37 2.63168 0.00000 -0.00001 0.00001 -0.00000 2.63168 R38 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R39 2.04449 -0.00001 -0.00000 -0.00000 -0.00000 2.04449 R40 2.64181 0.00001 0.00005 -0.00004 0.00001 2.64182 R41 2.64582 -0.00001 -0.00001 -0.00003 -0.00004 2.64578 R42 2.63558 -0.00000 0.00003 -0.00004 -0.00001 2.63557 R43 2.04003 -0.00001 -0.00005 0.00005 0.00000 2.04004 R44 2.62382 0.00000 -0.00001 0.00003 0.00002 2.62383 R45 2.04885 -0.00000 0.00001 -0.00001 -0.00000 2.04885 R46 2.63067 0.00000 -0.00002 0.00003 0.00000 2.63067 R47 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R48 2.62509 -0.00001 0.00002 -0.00002 -0.00001 2.62509 R49 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R50 2.04815 0.00001 0.00001 0.00001 0.00002 2.04817 R51 2.63988 0.00000 0.00002 -0.00002 0.00000 2.63988 R52 2.64678 -0.00000 0.00000 -0.00001 -0.00001 2.64677 R53 2.63114 0.00000 0.00001 -0.00001 0.00001 2.63114 R54 2.04302 -0.00000 -0.00002 0.00002 0.00001 2.04302 R55 2.62426 -0.00000 -0.00001 0.00000 -0.00000 2.62425 R56 2.04771 -0.00000 0.00001 -0.00000 0.00000 2.04771 R57 2.63025 -0.00000 -0.00001 0.00002 0.00001 2.63026 R58 2.04765 -0.00000 -0.00000 0.00000 -0.00000 2.04765 R59 2.62488 0.00000 -0.00001 -0.00000 -0.00001 2.62487 R60 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R61 2.04416 -0.00000 -0.00000 0.00000 -0.00000 2.04416 A1 1.29819 0.00001 -0.00022 0.00028 0.00007 1.29826 A2 2.05303 -0.00003 -0.00034 -0.00025 -0.00058 2.05245 A3 1.53616 0.00000 0.00043 -0.00047 -0.00005 1.53611 A4 2.26657 0.00002 0.00031 0.00036 0.00067 2.26724 A5 1.69788 0.00001 -0.00006 0.00026 0.00019 1.69807 A6 2.82911 0.00001 0.00017 -0.00026 -0.00009 2.82902 A7 1.64694 -0.00001 -0.00022 0.00004 -0.00018 1.64676 A8 1.63598 -0.00002 0.00005 0.00013 0.00018 1.63616 A9 1.95750 0.00000 -0.00003 -0.00005 -0.00008 1.95741 A10 1.64923 0.00001 0.00004 -0.00014 -0.00010 1.64913 A11 1.78027 -0.00001 0.00017 -0.00024 -0.00008 1.78019 A12 1.69410 0.00001 -0.00020 0.00030 0.00010 1.69420 A13 1.88975 -0.00001 -0.00003 -0.00019 -0.00022 1.88952 A14 1.92024 -0.00001 0.00075 -0.00076 -0.00001 1.92023 A15 2.03761 0.00001 -0.00055 0.00063 0.00007 2.03769 A16 1.98848 -0.00002 0.00014 -0.00018 -0.00004 1.98844 A17 1.91736 0.00002 -0.00001 0.00009 0.00008 1.91744 A18 1.50872 -0.00001 0.00024 -0.00033 -0.00009 1.50863 A19 2.14912 0.00001 -0.00007 0.00016 0.00009 2.14921 A20 1.88642 -0.00000 0.00005 -0.00025 -0.00020 1.88623 A21 2.07263 -0.00000 -0.00034 0.00042 0.00007 2.07271 A22 1.90897 0.00001 -0.00006 0.00013 0.00007 1.90904 A23 1.90185 -0.00001 0.00017 -0.00015 0.00003 1.90188 A24 1.94206 0.00000 0.00002 0.00002 0.00004 1.94210 A25 1.97300 0.00000 -0.00006 0.00005 -0.00001 1.97299 A26 1.93681 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D138 3.13918 0.00000 -0.00011 0.00016 0.00004 3.13923 D139 -3.14061 0.00000 0.00025 -0.00017 0.00008 -3.14053 D140 -0.00079 0.00000 0.00007 -0.00004 0.00003 -0.00076 D141 0.00007 -0.00000 -0.00012 -0.00004 -0.00016 -0.00009 D142 3.14017 -0.00000 -0.00011 -0.00001 -0.00012 3.14004 D143 -3.13976 -0.00000 0.00006 -0.00017 -0.00011 -3.13987 D144 0.00035 -0.00000 0.00007 -0.00014 -0.00008 0.00027 D145 0.00068 0.00000 -0.00003 0.00005 0.00003 0.00071 D146 -3.14084 -0.00000 -0.00003 -0.00001 -0.00004 -3.14088 D147 -3.13943 -0.00000 -0.00003 0.00002 -0.00001 -3.13943 D148 0.00224 -0.00000 -0.00003 -0.00005 -0.00008 0.00216 D149 3.06126 -0.00000 -0.00005 -0.00011 -0.00017 3.06110 D150 -0.07976 -0.00000 -0.00012 -0.00007 -0.00019 -0.07994 D151 0.01154 0.00001 0.00002 0.00012 0.00014 0.01168 D152 -3.12948 0.00001 -0.00004 0.00016 0.00012 -3.12936 D153 -3.09514 0.00000 0.00005 0.00009 0.00014 -3.09500 D154 0.03794 0.00000 0.00000 0.00015 0.00015 0.03809 D155 -0.04489 -0.00001 -0.00001 -0.00014 -0.00016 -0.04505 D156 3.08819 -0.00001 -0.00007 -0.00008 -0.00015 3.08804 D157 0.02353 -0.00000 -0.00001 -0.00003 -0.00004 0.02349 D158 -3.12531 -0.00000 -0.00004 0.00001 -0.00003 -3.12534 D159 -3.11863 -0.00000 0.00005 -0.00007 -0.00002 -3.11865 D160 0.01571 -0.00000 0.00003 -0.00003 -0.00001 0.01570 D161 -0.02571 -0.00000 0.00000 -0.00005 -0.00005 -0.02576 D162 3.12656 0.00000 0.00001 0.00002 0.00003 3.12659 D163 3.12319 -0.00000 0.00002 -0.00009 -0.00006 3.12313 D164 -0.00773 0.00000 0.00003 -0.00002 0.00001 -0.00772 D165 -0.00728 0.00000 0.00000 0.00003 0.00003 -0.00725 D166 -3.13186 0.00000 0.00003 0.00003 0.00005 -3.13180 D167 3.12365 -0.00000 -0.00000 -0.00004 -0.00004 3.12361 D168 -0.00093 -0.00000 0.00002 -0.00004 -0.00002 -0.00095 D169 0.04329 0.00000 0.00000 0.00007 0.00007 0.04337 D170 -3.08993 0.00000 0.00005 0.00001 0.00007 -3.08986 D171 -3.11523 0.00000 -0.00002 0.00007 0.00005 -3.11518 D172 0.03473 0.00000 0.00003 0.00001 0.00004 0.03477 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008118 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-4.542590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224926 -0.132565 0.015439 2 8 0 -0.050107 -0.343669 -1.072619 3 6 0 -0.528477 -1.674628 -0.723958 4 6 0 0.429434 -1.917034 0.456729 5 6 0 1.240569 -3.204641 0.489206 6 1 0 0.589016 -4.083546 0.555340 7 1 0 1.876615 -3.330508 -0.387138 8 1 0 1.894478 -3.232893 1.363790 9 1 0 -0.119448 -1.820260 1.393620 10 6 0 -0.358909 -2.580546 -1.945833 11 1 0 -0.957080 -2.194320 -2.773157 12 1 0 0.683456 -2.620488 -2.261436 13 1 0 -0.694441 -3.596652 -1.731079 14 6 0 -1.998488 -1.612959 -0.324950 15 6 0 -2.609127 -2.724565 0.262111 16 6 0 -3.952003 -2.693308 0.612820 17 6 0 -4.718066 -1.553165 0.385518 18 6 0 -4.104663 -0.456820 -0.197927 19 6 0 -2.763198 -0.470767 -0.555370 20 1 0 -2.306601 0.397977 -1.005161 21 35 0 -5.137445 1.131725 -0.522344 22 1 0 -5.763921 -1.522133 0.658497 23 1 0 -4.412278 -3.560634 1.071163 24 1 0 -2.030994 -3.620755 0.454497 25 6 0 2.901454 -0.742049 -0.496120 26 6 0 3.112643 -0.934623 -1.864425 27 6 0 4.322499 -1.432863 -2.333724 28 6 0 5.348248 -1.732648 -1.442711 29 6 0 5.152474 -1.530307 -0.081650 30 6 0 3.935360 -1.044966 0.390027 31 1 0 3.811842 -0.887737 1.453286 32 1 0 5.949197 -1.747671 0.620321 33 1 0 6.294579 -2.113744 -1.807554 34 1 0 4.466926 -1.576108 -3.398221 35 1 0 2.331950 -0.677806 -2.570978 36 6 0 1.491223 1.615913 -0.739393 37 6 0 0.576002 2.274671 -1.565699 38 6 0 0.835713 3.553482 -2.057967 39 6 0 2.019252 4.203750 -1.735098 40 6 0 2.943187 3.564002 -0.913526 41 6 0 2.677417 2.290561 -0.426273 42 1 0 3.415465 1.818241 0.211626 43 1 0 3.872958 4.056686 -0.652679 44 1 0 2.222752 5.196634 -2.119035 45 1 0 0.106093 4.037443 -2.697450 46 1 0 -0.348623 1.787527 -1.836196 47 6 0 1.204435 0.474701 1.788515 48 6 0 0.691487 1.732049 2.116342 49 6 0 0.590640 2.140667 3.443547 50 6 0 1.026909 1.310334 4.467603 51 6 0 1.537559 0.053085 4.157974 52 6 0 1.600486 -0.367100 2.835525 53 1 0 1.956397 -1.367121 2.627180 54 1 0 1.873045 -0.608365 4.948277 55 1 0 0.961460 1.633519 5.499780 56 1 0 0.175086 3.115044 3.671808 57 1 0 0.365263 2.403773 1.334555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671240 0.0812729 0.0760710 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.8931705061 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.88D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000227 0.000023 -0.000028 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805822 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000013074 0.000048590 0.000008883 2 8 0.000080510 -0.000055563 -0.000000236 3 6 0.000011469 -0.000026714 0.000017748 4 6 -0.000018577 0.000025179 0.000003507 5 6 -0.000009461 -0.000000031 0.000005697 6 1 0.000000649 0.000002412 0.000000388 7 1 -0.000003244 -0.000003181 0.000000079 8 1 0.000003297 0.000001687 0.000000639 9 1 -0.000003923 0.000001266 0.000007496 10 6 -0.000007030 -0.000003465 -0.000011776 11 1 0.000000121 0.000001301 -0.000000700 12 1 0.000003318 0.000001175 -0.000001131 13 1 0.000005518 -0.000006248 0.000003571 14 6 -0.000019715 -0.000019073 0.000011509 15 6 -0.000035868 0.000030389 0.000008171 16 6 -0.000013339 -0.000008888 -0.000010211 17 6 0.000012943 -0.000015651 0.000023941 18 6 -0.000017664 0.000022287 -0.000000984 19 6 -0.000040803 -0.000004161 -0.000029708 20 1 0.000021469 0.000011002 0.000010840 21 35 0.000008317 -0.000008701 -0.000001136 22 1 0.000016214 0.000001476 -0.000010778 23 1 0.000005486 0.000000534 -0.000001632 24 1 0.000026772 -0.000012835 -0.000009756 25 6 -0.000004145 0.000001003 0.000028362 26 6 0.000004482 -0.000008113 -0.000003186 27 6 0.000002697 0.000001829 0.000001186 28 6 -0.000003084 0.000001769 -0.000002308 29 6 -0.000001985 0.000001287 -0.000002396 30 6 0.000009944 -0.000002221 -0.000003754 31 1 -0.000001701 -0.000004894 0.000002171 32 1 -0.000000247 0.000000227 -0.000000901 33 1 0.000000538 0.000000242 -0.000000856 34 1 -0.000000618 -0.000000008 -0.000001152 35 1 0.000003785 0.000001648 -0.000000465 36 6 0.000000919 0.000001618 0.000003982 37 6 -0.000007438 0.000003302 -0.000001190 38 6 0.000002424 0.000001499 0.000000588 39 6 0.000000372 -0.000003729 -0.000002369 40 6 -0.000004662 0.000003818 0.000000132 41 6 -0.000008310 -0.000000068 -0.000000237 42 1 -0.000002741 0.000003014 0.000002963 43 1 -0.000002071 -0.000000547 0.000000729 44 1 -0.000000737 0.000000629 0.000000247 45 1 -0.000000709 -0.000000460 -0.000001101 46 1 -0.000003822 0.000000053 -0.000003710 47 6 -0.000006035 -0.000011931 -0.000031610 48 6 0.000004031 0.000005448 -0.000003204 49 6 0.000000709 0.000000869 -0.000002948 50 6 -0.000001454 0.000001189 0.000001337 51 6 0.000000518 0.000000039 -0.000000539 52 6 0.000004515 0.000004973 -0.000003177 53 1 -0.000004046 0.000007737 -0.000000242 54 1 -0.000000057 0.000001615 -0.000000835 55 1 0.000000099 0.000000897 0.000000700 56 1 0.000000160 0.000000427 0.000000720 57 1 0.000005282 0.000004048 -0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080510 RMS 0.000012758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044970 RMS 0.000008875 Search for a local minimum. Step number 7 out of a maximum of 342 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 1 2 3 4 5 6 7 DE= -5.37D-07 DEPred=-4.54D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.30D-03 DXMaxT set to 3.92D-01 ITU= 0 0 1 0 0 1 0 Eigenvalues --- 0.00305 0.00342 0.00365 0.00435 0.00458 Eigenvalues --- 0.00473 0.00759 0.00876 0.01314 0.01336 Eigenvalues --- 0.01471 0.01595 0.02041 0.02104 0.02131 Eigenvalues --- 0.02138 0.02148 0.02161 0.02166 0.02172 Eigenvalues --- 0.02174 0.02177 0.02185 0.02191 0.02192 Eigenvalues --- 0.02198 0.02200 0.02203 0.02209 0.02210 Eigenvalues --- 0.02211 0.02211 0.02213 0.02215 0.02215 Eigenvalues --- 0.02216 0.02217 0.02221 0.02225 0.02227 Eigenvalues --- 0.02245 0.02262 0.02270 0.02329 0.02574 Eigenvalues --- 0.03324 0.04055 0.04658 0.05325 0.05481 Eigenvalues --- 0.05518 0.05594 0.05695 0.05946 0.06976 Eigenvalues --- 0.09346 0.09988 0.10189 0.13007 0.14024 Eigenvalues --- 0.15041 0.15287 0.15621 0.15955 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16063 0.16107 Eigenvalues --- 0.16211 0.16498 0.17226 0.18182 0.19172 Eigenvalues --- 0.21277 0.21931 0.21995 0.22000 0.22000 Eigenvalues --- 0.22000 0.22006 0.22045 0.22128 0.22495 Eigenvalues --- 0.23435 0.23508 0.23571 0.23823 0.24017 Eigenvalues --- 0.24969 0.25062 0.26016 0.28009 0.29012 Eigenvalues --- 0.29471 0.30254 0.31574 0.34134 0.34539 Eigenvalues --- 0.34634 0.34663 0.34795 0.34820 0.34874 Eigenvalues --- 0.35029 0.35289 0.35481 0.35506 0.35532 Eigenvalues --- 0.35536 0.35538 0.35543 0.35544 0.35556 Eigenvalues --- 0.35557 0.35568 0.35580 0.35583 0.35783 Eigenvalues --- 0.35831 0.35852 0.36000 0.36156 0.36264 Eigenvalues --- 0.36428 0.40652 0.42249 0.42311 0.42396 Eigenvalues --- 0.42446 0.42684 0.42834 0.43023 0.44270 Eigenvalues --- 0.46012 0.46129 0.46375 0.46568 0.46655 Eigenvalues --- 0.46763 0.46808 0.46984 0.47052 0.47145 Eigenvalues --- 0.47264 0.47357 0.47407 0.47501 0.47706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.28239841D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28537 -0.02974 -0.06954 -0.07832 -0.05853 RFO-DIIS coefs: -0.04358 -0.00567 Iteration 1 RMS(Cart)= 0.00081999 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19254 0.00000 -0.00000 -0.00001 -0.00001 3.19253 R2 3.78506 -0.00001 0.00037 -0.00021 0.00016 3.78522 R3 3.50691 -0.00000 -0.00012 0.00004 -0.00008 3.50683 R4 3.63391 0.00003 -0.00015 0.00012 -0.00003 3.63388 R5 3.54191 0.00004 0.00006 0.00010 0.00016 3.54207 R6 2.75268 -0.00004 0.00033 -0.00027 0.00006 2.75274 R7 2.90943 -0.00001 -0.00012 0.00006 -0.00006 2.90936 R8 2.89222 0.00000 -0.00000 0.00003 0.00003 2.89225 R9 2.88079 -0.00001 -0.00008 0.00002 -0.00007 2.88072 R10 2.87644 -0.00001 -0.00003 0.00000 -0.00002 2.87641 R11 2.06006 -0.00000 0.00001 0.00000 0.00001 2.06007 R12 2.07127 0.00000 0.00000 0.00000 0.00001 2.07128 R13 2.06004 0.00000 0.00001 -0.00000 0.00001 2.06005 R14 2.06430 -0.00000 -0.00001 0.00000 -0.00000 2.06429 R15 2.06270 -0.00000 -0.00002 0.00001 -0.00000 2.06269 R16 2.05948 -0.00000 0.00000 -0.00002 -0.00001 2.05946 R17 2.06246 0.00001 -0.00003 0.00003 0.00000 2.06247 R18 2.64102 -0.00001 0.00045 -0.00027 0.00018 2.64120 R19 2.63376 0.00002 -0.00045 0.00031 -0.00014 2.63363 R20 2.62345 -0.00003 -0.00025 0.00004 -0.00021 2.62324 R21 2.04790 0.00003 -0.00014 0.00017 0.00003 2.04792 R22 2.63103 -0.00002 0.00041 -0.00026 0.00015 2.63118 R23 2.04770 0.00001 -0.00001 0.00002 0.00001 2.04771 R24 2.61756 0.00002 -0.00042 0.00026 -0.00015 2.61740 R25 2.04343 -0.00000 0.00000 -0.00000 -0.00000 2.04343 R26 2.62358 0.00002 0.00026 -0.00006 0.00020 2.62378 R27 3.63268 -0.00001 0.00008 -0.00011 -0.00003 3.63265 R28 2.04012 -0.00002 0.00011 -0.00016 -0.00005 2.04008 R29 2.64153 0.00000 0.00001 0.00000 0.00001 2.64153 R30 2.63614 0.00001 -0.00001 0.00002 0.00001 2.63614 R31 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R32 2.04811 -0.00000 -0.00001 -0.00000 -0.00001 2.04811 R33 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62932 R34 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04801 R35 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62648 R36 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R37 2.63168 -0.00000 -0.00000 0.00000 -0.00000 2.63168 R38 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R39 2.04449 -0.00001 0.00001 -0.00002 -0.00001 2.04448 R40 2.64182 0.00001 0.00001 0.00000 0.00001 2.64183 R41 2.64578 0.00001 -0.00002 0.00002 0.00000 2.64579 R42 2.63557 0.00000 0.00000 -0.00001 -0.00001 2.63556 R43 2.04004 -0.00001 -0.00000 -0.00000 -0.00001 2.04003 R44 2.62383 -0.00000 0.00000 -0.00000 0.00000 2.62384 R45 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R46 2.63067 -0.00001 -0.00001 -0.00001 -0.00001 2.63066 R47 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R48 2.62509 0.00000 0.00001 0.00000 0.00001 2.62510 R49 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R50 2.04817 -0.00000 0.00000 -0.00001 -0.00001 2.04816 R51 2.63988 0.00000 0.00001 -0.00000 0.00001 2.63989 R52 2.64677 0.00001 -0.00000 0.00002 0.00001 2.64679 R53 2.63114 0.00000 0.00001 -0.00000 0.00001 2.63115 R54 2.04302 -0.00001 -0.00000 -0.00001 -0.00001 2.04302 R55 2.62425 -0.00000 -0.00001 -0.00000 -0.00001 2.62424 R56 2.04771 -0.00000 0.00000 -0.00000 0.00000 2.04772 R57 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R58 2.04765 0.00000 -0.00000 0.00000 0.00000 2.04765 R59 2.62487 0.00000 -0.00001 0.00001 -0.00000 2.62487 R60 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04811 R61 2.04416 -0.00001 -0.00000 -0.00002 -0.00002 2.04414 A1 1.29826 -0.00002 -0.00003 -0.00003 -0.00006 1.29820 A2 2.05245 -0.00003 -0.00040 -0.00015 -0.00055 2.05190 A3 1.53611 0.00001 0.00006 -0.00000 0.00005 1.53617 A4 2.26724 0.00003 0.00044 0.00016 0.00060 2.26784 A5 1.69807 -0.00001 0.00002 -0.00001 0.00002 1.69809 A6 2.82902 -0.00001 -0.00004 -0.00004 -0.00008 2.82894 A7 1.64676 0.00001 -0.00011 0.00004 -0.00008 1.64668 A8 1.63616 0.00001 0.00018 0.00002 0.00020 1.63635 A9 1.95741 -0.00000 -0.00006 -0.00001 -0.00007 1.95734 A10 1.64913 -0.00001 -0.00004 -0.00000 -0.00005 1.64908 A11 1.78019 0.00002 0.00001 0.00005 0.00006 1.78025 A12 1.69420 -0.00000 0.00000 -0.00004 -0.00003 1.69417 A13 1.88952 -0.00000 -0.00011 0.00004 -0.00006 1.88946 A14 1.92023 -0.00000 0.00004 -0.00008 -0.00004 1.92019 A15 2.03769 0.00000 -0.00011 0.00016 0.00005 2.03773 A16 1.98844 -0.00001 0.00013 -0.00023 -0.00010 1.98834 A17 1.91744 0.00002 0.00004 0.00012 0.00015 1.91759 A18 1.50863 0.00001 0.00002 0.00001 0.00003 1.50866 A19 2.14921 0.00000 0.00003 -0.00000 0.00003 2.14924 A20 1.88623 -0.00000 -0.00010 0.00004 -0.00006 1.88617 A21 2.07271 -0.00002 -0.00007 0.00000 -0.00006 2.07265 A22 1.90904 0.00001 0.00001 -0.00002 -0.00001 1.90903 A23 1.90188 0.00000 0.00008 -0.00002 0.00006 1.90194 A24 1.94210 -0.00000 0.00003 -0.00004 -0.00000 1.94210 A25 1.97299 -0.00000 -0.00003 0.00002 -0.00001 1.97298 A26 1.93687 0.00000 0.00003 0.00001 0.00004 1.93691 A27 1.87838 0.00000 -0.00002 0.00002 0.00001 1.87838 A28 1.86167 -0.00000 -0.00002 -0.00001 -0.00004 1.86164 A29 1.86645 0.00000 0.00001 0.00000 0.00001 1.86646 A30 1.91235 -0.00000 -0.00002 0.00001 -0.00001 1.91234 A31 1.93784 -0.00000 -0.00013 0.00011 -0.00001 1.93782 A32 1.93898 0.00001 0.00007 -0.00003 0.00004 1.93902 A33 1.89401 0.00000 0.00002 -0.00002 0.00001 1.89402 A34 1.88608 -0.00000 0.00005 -0.00005 0.00000 1.88609 A35 1.89326 -0.00000 0.00000 -0.00003 -0.00003 1.89323 A36 2.09335 -0.00004 -0.00003 -0.00015 -0.00019 2.09317 A37 2.11644 0.00004 0.00004 0.00017 0.00020 2.11664 A38 2.07322 -0.00000 0.00001 -0.00002 -0.00000 2.07321 A39 2.10697 0.00001 -0.00009 0.00009 0.00000 2.10697 A40 2.09352 -0.00000 -0.00016 0.00007 -0.00009 2.09343 A41 2.08267 -0.00001 0.00025 -0.00016 0.00009 2.08276 A42 2.10531 0.00000 0.00001 0.00002 0.00002 2.10534 A43 2.09406 -0.00000 0.00022 -0.00013 0.00009 2.09415 A44 2.08381 -0.00000 -0.00023 0.00011 -0.00012 2.08369 A45 2.06379 -0.00000 -0.00000 -0.00001 -0.00001 2.06378 A46 2.11117 -0.00002 -0.00005 -0.00010 -0.00015 2.11102 A47 2.10823 0.00002 0.00005 0.00010 0.00015 2.10838 A48 2.12749 -0.00000 0.00000 -0.00000 -0.00000 2.12749 A49 2.07971 0.00000 0.00022 -0.00011 0.00011 2.07983 A50 2.07598 0.00000 -0.00023 0.00011 -0.00011 2.07587 A51 2.08958 -0.00002 0.00008 -0.00009 -0.00001 2.08957 A52 2.09012 0.00002 -0.00001 0.00013 0.00012 2.09024 A53 2.10347 -0.00000 -0.00007 -0.00004 -0.00011 2.10336 A54 2.03932 0.00000 -0.00002 0.00002 0.00001 2.03933 A55 2.17218 0.00000 -0.00000 0.00000 0.00000 2.17218 A56 2.07137 -0.00001 0.00002 -0.00003 -0.00001 2.07136 A57 2.10756 0.00000 -0.00002 0.00002 0.00000 2.10756 A58 2.09055 -0.00000 -0.00001 -0.00001 -0.00002 2.09053 A59 2.08493 0.00000 0.00003 -0.00001 0.00002 2.08495 A60 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A61 2.08861 -0.00000 -0.00000 0.00000 0.00000 2.08861 A62 2.09703 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A63 2.08506 -0.00000 0.00001 -0.00001 0.00000 2.08506 A64 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-3.14053 -0.00000 0.00009 -0.00013 -0.00004 -3.14056 D140 -0.00076 0.00000 0.00003 -0.00001 0.00001 -0.00074 D141 -0.00009 0.00000 -0.00008 0.00008 0.00001 -0.00009 D142 3.14004 0.00000 -0.00006 0.00007 0.00001 3.14005 D143 -3.13987 -0.00000 -0.00001 -0.00003 -0.00004 -3.13991 D144 0.00027 -0.00000 0.00000 -0.00004 -0.00004 0.00023 D145 0.00071 -0.00000 0.00002 0.00002 0.00003 0.00074 D146 -3.14088 0.00000 -0.00000 0.00004 0.00004 -3.14084 D147 -3.13943 0.00000 0.00000 0.00003 0.00004 -3.13940 D148 0.00216 0.00000 -0.00001 0.00005 0.00004 0.00220 D149 3.06110 0.00000 -0.00003 0.00001 -0.00001 3.06108 D150 -0.07994 0.00000 -0.00006 0.00005 -0.00001 -0.07995 D151 0.01168 0.00000 -0.00004 0.00009 0.00006 0.01173 D152 -3.12936 0.00000 -0.00006 0.00013 0.00006 -3.12930 D153 -3.09500 -0.00000 0.00001 -0.00001 0.00000 -3.09499 D154 0.03809 -0.00000 0.00002 0.00000 0.00002 0.03811 D155 -0.04505 -0.00000 0.00002 -0.00009 -0.00006 -0.04511 D156 3.08804 -0.00000 0.00003 -0.00007 -0.00005 3.08799 D157 0.02349 -0.00000 0.00002 -0.00004 -0.00002 0.02347 D158 -3.12534 -0.00000 0.00001 -0.00001 -0.00000 -3.12535 D159 -3.11865 -0.00000 0.00005 -0.00008 -0.00003 -3.11868 D160 0.01570 -0.00000 0.00003 -0.00005 -0.00001 0.01569 D161 -0.02576 -0.00000 0.00001 -0.00002 -0.00001 -0.02577 D162 3.12659 0.00000 -0.00001 0.00002 0.00001 3.12660 D163 3.12313 -0.00000 0.00002 -0.00005 -0.00003 3.12310 D164 -0.00772 -0.00000 0.00001 -0.00001 -0.00000 -0.00772 D165 -0.00725 0.00000 -0.00002 0.00002 0.00000 -0.00724 D166 -3.13180 0.00000 -0.00002 0.00003 0.00001 -3.13179 D167 3.12361 -0.00000 -0.00001 -0.00001 -0.00002 3.12359 D168 -0.00095 -0.00000 -0.00001 -0.00001 -0.00001 -0.00096 D169 0.04337 0.00000 0.00001 0.00003 0.00004 0.04340 D170 -3.08986 0.00000 0.00000 0.00002 0.00002 -3.08984 D171 -3.11518 0.00000 0.00000 0.00002 0.00003 -3.11515 D172 0.03477 0.00000 0.00000 0.00001 0.00001 0.03478 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003843 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-1.489861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224750 -0.132386 0.015458 2 8 0 -0.049806 -0.344894 -1.072877 3 6 0 -0.528169 -1.675572 -0.723007 4 6 0 0.429167 -1.916498 0.458405 5 6 0 1.240352 -3.204012 0.492712 6 1 0 0.588808 -4.082886 0.559413 7 1 0 1.876895 -3.330766 -0.383146 8 1 0 1.893760 -3.231344 1.367696 9 1 0 -0.120186 -1.818640 1.394913 10 6 0 -0.357817 -2.582724 -1.943876 11 1 0 -0.955605 -2.197427 -2.771906 12 1 0 0.684718 -2.622825 -2.258871 13 1 0 -0.693286 -3.598679 -1.728294 14 6 0 -1.998306 -1.613604 -0.324649 15 6 0 -2.609196 -2.725234 0.262331 16 6 0 -3.952010 -2.693836 0.612830 17 6 0 -4.717975 -1.553537 0.385484 18 6 0 -4.104385 -0.457245 -0.197668 19 6 0 -2.762771 -0.471315 -0.554955 20 1 0 -2.306133 0.397445 -1.004615 21 35 0 -5.136744 1.131548 -0.522117 22 1 0 -5.763844 -1.522556 0.658415 23 1 0 -4.412533 -3.561076 1.071093 24 1 0 -2.031113 -3.621475 0.454709 25 6 0 2.901183 -0.742362 -0.495676 26 6 0 3.112199 -0.936373 -1.863808 27 6 0 4.322016 -1.435048 -2.332746 28 6 0 5.347898 -1.733853 -1.441559 29 6 0 5.152287 -1.530134 -0.080681 30 6 0 3.935208 -1.044370 0.390649 31 1 0 3.811823 -0.886041 1.453755 32 1 0 5.949105 -1.746754 0.621411 33 1 0 6.294195 -2.115293 -1.806131 34 1 0 4.466314 -1.579386 -3.397112 35 1 0 2.331381 -0.680355 -2.570507 36 6 0 1.490745 1.615548 -0.740696 37 6 0 0.575144 2.273730 -1.567048 38 6 0 0.834509 3.552296 -2.060127 39 6 0 2.018080 4.202901 -1.738052 40 6 0 2.942378 3.563751 -0.916432 41 6 0 2.676939 2.290554 -0.428349 42 1 0 3.415249 1.818714 0.209597 43 1 0 3.872175 4.056709 -0.656195 44 1 0 2.221304 5.195605 -2.122605 45 1 0 0.104595 4.035810 -2.699611 46 1 0 -0.349507 1.786315 -1.836953 47 6 0 1.204505 0.476290 1.788141 48 6 0 0.691537 1.733853 2.115133 49 6 0 0.590879 2.143464 3.442052 50 6 0 1.027335 1.313925 4.466664 51 6 0 1.537974 0.056461 4.157891 52 6 0 1.600703 -0.364709 2.835748 53 1 0 1.956593 -1.364875 2.628110 54 1 0 1.873599 -0.604390 4.948637 55 1 0 0.962022 1.637873 5.498611 56 1 0 0.175307 3.117990 3.669642 57 1 0 0.365135 2.404985 1.332919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671047 0.0812880 0.0760776 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.9374546431 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.88D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000347 -0.000021 -0.000025 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805846 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000021286 0.000040450 0.000003948 2 8 0.000061746 -0.000046783 0.000012789 3 6 -0.000042901 -0.000035886 0.000018574 4 6 -0.000019583 0.000025255 -0.000015557 5 6 -0.000002742 -0.000003055 0.000001529 6 1 -0.000000557 0.000001979 0.000000536 7 1 -0.000001930 -0.000001287 0.000000961 8 1 0.000003224 0.000001293 0.000000094 9 1 0.000000213 -0.000001638 0.000004936 10 6 0.000001609 0.000007760 -0.000011709 11 1 -0.000000697 0.000002246 -0.000000074 12 1 0.000003109 0.000001826 -0.000002116 13 1 0.000003503 -0.000004852 0.000003586 14 6 0.000056622 -0.000012827 -0.000000374 15 6 -0.000083425 -0.000030143 -0.000023910 16 6 -0.000018529 0.000057039 0.000037107 17 6 0.000074765 -0.000020130 0.000005770 18 6 -0.000063714 -0.000032141 -0.000032426 19 6 -0.000029659 0.000045832 0.000021769 20 1 0.000010117 0.000001874 0.000001970 21 35 0.000010434 -0.000001865 0.000003317 22 1 0.000003167 0.000002487 -0.000006530 23 1 0.000006293 -0.000006703 -0.000004178 24 1 0.000023628 -0.000002376 -0.000002541 25 6 -0.000003351 -0.000003207 0.000021774 26 6 0.000000454 -0.000003254 -0.000004126 27 6 -0.000000215 0.000001354 -0.000000251 28 6 -0.000000209 0.000000268 -0.000001258 29 6 -0.000000016 0.000002010 -0.000000702 30 6 -0.000000292 -0.000001666 -0.000005278 31 1 -0.000000773 -0.000002998 0.000000665 32 1 0.000000100 0.000000710 -0.000000651 33 1 -0.000000337 0.000000393 -0.000001043 34 1 -0.000000094 0.000000208 -0.000000627 35 1 0.000001590 0.000000890 -0.000000432 36 6 -0.000003446 0.000012284 0.000005074 37 6 -0.000001072 -0.000000978 -0.000003711 38 6 0.000002057 0.000001159 0.000001098 39 6 -0.000000310 -0.000000220 -0.000001565 40 6 -0.000002052 0.000000856 0.000000259 41 6 -0.000002460 -0.000003958 -0.000000020 42 1 -0.000001336 0.000001809 0.000000807 43 1 -0.000000754 -0.000000032 0.000000430 44 1 -0.000000367 -0.000000460 0.000000866 45 1 -0.000000207 -0.000000715 -0.000000176 46 1 -0.000000461 0.000000031 0.000000460 47 6 -0.000006817 -0.000007408 -0.000026807 48 6 0.000003038 0.000002122 -0.000003196 49 6 -0.000000265 0.000000489 -0.000000203 50 6 -0.000000261 0.000001242 0.000000896 51 6 0.000000515 0.000001043 0.000000641 52 6 0.000002675 0.000000746 -0.000000835 53 1 -0.000002231 0.000005096 -0.000000976 54 1 0.000000041 0.000000908 0.000000084 55 1 -0.000000594 0.000000555 0.000000291 56 1 -0.000000292 0.000000196 0.000000876 57 1 0.000001763 0.000002175 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083425 RMS 0.000016832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051848 RMS 0.000008030 Search for a local minimum. Step number 8 out of a maximum of 342 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 1 2 3 4 5 6 7 8 DE= -2.38D-07 DEPred=-1.49D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 4.69D-03 DXMaxT set to 3.92D-01 ITU= 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00244 0.00333 0.00366 0.00434 0.00457 Eigenvalues --- 0.00473 0.00756 0.00855 0.01316 0.01331 Eigenvalues --- 0.01502 0.01646 0.02042 0.02106 0.02131 Eigenvalues --- 0.02138 0.02149 0.02161 0.02167 0.02172 Eigenvalues --- 0.02175 0.02178 0.02186 0.02191 0.02193 Eigenvalues --- 0.02199 0.02202 0.02203 0.02209 0.02211 Eigenvalues --- 0.02211 0.02211 0.02214 0.02215 0.02216 Eigenvalues --- 0.02216 0.02217 0.02223 0.02225 0.02229 Eigenvalues --- 0.02244 0.02260 0.02271 0.02323 0.02539 Eigenvalues --- 0.03134 0.03977 0.04593 0.05326 0.05413 Eigenvalues --- 0.05512 0.05591 0.05695 0.06102 0.06869 Eigenvalues --- 0.09158 0.10071 0.10200 0.13251 0.14724 Eigenvalues --- 0.15198 0.15557 0.15568 0.15965 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16025 0.16069 0.16077 Eigenvalues --- 0.16273 0.16489 0.17211 0.18198 0.19309 Eigenvalues --- 0.21262 0.21912 0.21994 0.22000 0.22000 Eigenvalues --- 0.22001 0.22009 0.22054 0.22237 0.23092 Eigenvalues --- 0.23429 0.23556 0.23577 0.23895 0.24186 Eigenvalues --- 0.24965 0.25203 0.26200 0.28313 0.29043 Eigenvalues --- 0.29518 0.30317 0.31663 0.34135 0.34539 Eigenvalues --- 0.34634 0.34659 0.34806 0.34821 0.34873 Eigenvalues --- 0.35017 0.35287 0.35480 0.35506 0.35532 Eigenvalues --- 0.35536 0.35538 0.35543 0.35544 0.35555 Eigenvalues --- 0.35557 0.35568 0.35580 0.35580 0.35788 Eigenvalues --- 0.35831 0.35857 0.36012 0.36088 0.36183 Eigenvalues --- 0.36448 0.42239 0.42283 0.42396 0.42444 Eigenvalues --- 0.42531 0.42770 0.42850 0.43292 0.46003 Eigenvalues --- 0.46125 0.46293 0.46399 0.46574 0.46656 Eigenvalues --- 0.46784 0.46985 0.47049 0.47141 0.47180 Eigenvalues --- 0.47264 0.47405 0.47412 0.47704 0.50609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.08066337D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.82467 -0.59748 -0.20520 -0.01963 -0.00002 RFO-DIIS coefs: 0.00110 -0.00343 0.00000 Iteration 1 RMS(Cart)= 0.00097350 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19253 0.00001 -0.00002 0.00003 0.00001 3.19254 R2 3.78522 -0.00002 0.00022 -0.00015 0.00007 3.78529 R3 3.50683 0.00000 -0.00011 0.00002 -0.00008 3.50675 R4 3.63388 0.00001 -0.00011 0.00005 -0.00006 3.63381 R5 3.54207 0.00002 0.00014 0.00005 0.00019 3.54226 R6 2.75274 -0.00005 0.00013 -0.00016 -0.00003 2.75272 R7 2.90936 0.00001 -0.00006 0.00006 0.00001 2.90937 R8 2.89225 -0.00001 0.00004 -0.00005 -0.00001 2.89224 R9 2.88072 0.00000 -0.00009 0.00006 -0.00003 2.88069 R10 2.87641 -0.00000 -0.00002 0.00001 -0.00001 2.87640 R11 2.06007 -0.00000 0.00001 -0.00001 0.00000 2.06008 R12 2.07128 0.00000 0.00001 -0.00000 0.00001 2.07129 R13 2.06005 0.00000 0.00000 0.00000 0.00000 2.06005 R14 2.06429 0.00000 -0.00001 0.00000 -0.00000 2.06429 R15 2.06269 0.00000 -0.00001 0.00000 -0.00000 2.06269 R16 2.05946 -0.00000 -0.00002 0.00000 -0.00002 2.05944 R17 2.06247 0.00000 -0.00000 0.00001 0.00001 2.06248 R18 2.64120 -0.00005 0.00026 -0.00018 0.00008 2.64127 R19 2.63363 0.00004 -0.00021 0.00016 -0.00005 2.63357 R20 2.62324 0.00003 -0.00027 0.00015 -0.00012 2.62312 R21 2.04792 0.00002 0.00000 0.00004 0.00004 2.04797 R22 2.63118 -0.00005 0.00023 -0.00017 0.00006 2.63124 R23 2.04771 0.00000 0.00000 0.00001 0.00001 2.04772 R24 2.61740 0.00005 -0.00023 0.00018 -0.00006 2.61735 R25 2.04343 -0.00000 -0.00000 -0.00000 -0.00000 2.04343 R26 2.62378 -0.00002 0.00025 -0.00013 0.00012 2.62390 R27 3.63265 -0.00001 -0.00002 -0.00003 -0.00004 3.63261 R28 2.04008 -0.00001 -0.00003 -0.00001 -0.00005 2.04003 R29 2.64153 -0.00000 0.00001 -0.00001 0.00000 2.64154 R30 2.63614 0.00000 0.00001 0.00001 0.00001 2.63616 R31 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R32 2.04811 -0.00000 -0.00001 0.00000 -0.00001 2.04810 R33 2.62932 -0.00000 -0.00000 0.00000 -0.00000 2.62932 R34 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R35 2.62648 -0.00000 -0.00000 0.00000 -0.00000 2.62648 R36 2.04744 0.00000 0.00000 0.00000 0.00000 2.04745 R37 2.63168 -0.00000 -0.00000 -0.00000 -0.00000 2.63167 R38 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R39 2.04448 -0.00000 -0.00001 -0.00000 -0.00001 2.04447 R40 2.64183 -0.00000 0.00001 -0.00001 -0.00000 2.64182 R41 2.64579 0.00000 -0.00001 0.00001 -0.00000 2.64579 R42 2.63556 -0.00000 -0.00001 -0.00000 -0.00001 2.63555 R43 2.04003 0.00000 -0.00000 0.00001 0.00000 2.04004 R44 2.62384 0.00000 0.00001 -0.00000 0.00001 2.62384 R45 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R46 2.63066 -0.00000 -0.00001 0.00000 -0.00001 2.63065 R47 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R48 2.62510 0.00000 0.00001 0.00000 0.00001 2.62510 R49 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R50 2.04816 -0.00000 -0.00000 -0.00000 -0.00001 2.04816 R51 2.63989 0.00000 0.00001 0.00000 0.00001 2.63990 R52 2.64679 0.00000 0.00001 0.00001 0.00001 2.64680 R53 2.63115 0.00000 0.00001 -0.00000 0.00001 2.63116 R54 2.04302 -0.00000 -0.00001 -0.00000 -0.00001 2.04301 R55 2.62424 -0.00000 -0.00001 -0.00000 -0.00001 2.62423 R56 2.04772 -0.00000 0.00000 -0.00000 0.00000 2.04772 R57 2.63026 -0.00000 0.00000 -0.00000 0.00000 2.63026 R58 2.04765 0.00000 -0.00000 0.00000 0.00000 2.04765 R59 2.62487 0.00000 -0.00000 0.00000 -0.00000 2.62487 R60 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R61 2.04414 -0.00000 -0.00002 -0.00001 -0.00002 2.04412 A1 1.29820 -0.00001 -0.00003 -0.00000 -0.00004 1.29816 A2 2.05190 -0.00002 -0.00060 -0.00011 -0.00070 2.05120 A3 1.53617 0.00000 0.00003 -0.00005 -0.00002 1.53615 A4 2.26784 0.00002 0.00066 0.00015 0.00081 2.26865 A5 1.69809 0.00000 0.00006 0.00006 0.00012 1.69821 A6 2.82894 -0.00001 -0.00009 -0.00006 -0.00015 2.82879 A7 1.64668 0.00001 -0.00010 0.00006 -0.00004 1.64664 A8 1.63635 0.00000 0.00022 -0.00002 0.00020 1.63655 A9 1.95734 -0.00000 -0.00008 -0.00003 -0.00011 1.95723 A10 1.64908 -0.00000 -0.00007 -0.00003 -0.00009 1.64899 A11 1.78025 0.00001 0.00003 0.00002 0.00005 1.78030 A12 1.69417 -0.00000 -0.00000 -0.00002 -0.00002 1.69415 A13 1.88946 0.00000 -0.00011 0.00010 -0.00001 1.88945 A14 1.92019 -0.00000 -0.00006 0.00006 -0.00000 1.92019 A15 2.03773 -0.00000 0.00006 -0.00003 0.00004 2.03777 A16 1.98834 -0.00001 -0.00008 -0.00008 -0.00016 1.98818 A17 1.91759 0.00001 0.00015 -0.00001 0.00014 1.91773 A18 1.50866 0.00000 -0.00000 0.00001 0.00001 1.50866 A19 2.14924 0.00001 0.00005 0.00001 0.00005 2.14929 A20 1.88617 -0.00000 -0.00010 0.00007 -0.00003 1.88614 A21 2.07265 -0.00001 -0.00003 -0.00007 -0.00010 2.07255 A22 1.90903 0.00001 0.00001 -0.00002 -0.00001 1.90902 A23 1.90194 0.00000 0.00006 0.00000 0.00006 1.90200 A24 1.94210 -0.00000 0.00001 -0.00003 -0.00002 1.94207 A25 1.97298 -0.00000 -0.00001 -0.00001 -0.00002 1.97296 A26 1.93691 0.00000 0.00005 0.00002 0.00006 1.93697 A27 1.87838 0.00000 0.00000 0.00000 0.00000 1.87839 A28 1.86164 -0.00000 -0.00005 0.00000 -0.00005 1.86159 A29 1.86646 0.00000 0.00000 0.00002 0.00002 1.86648 A30 1.91234 -0.00000 0.00000 -0.00003 -0.00003 1.91231 A31 1.93782 -0.00000 -0.00001 -0.00001 -0.00002 1.93780 A32 1.93902 0.00001 0.00003 0.00004 0.00006 1.93908 A33 1.89402 0.00000 0.00001 0.00002 0.00003 1.89405 A34 1.88609 -0.00000 0.00000 -0.00001 -0.00001 1.88608 A35 1.89323 -0.00000 -0.00003 -0.00001 -0.00004 1.89319 A36 2.09317 -0.00002 -0.00018 0.00002 -0.00016 2.09301 A37 2.11664 0.00002 0.00019 0.00001 0.00019 2.11683 A38 2.07321 -0.00000 0.00000 -0.00003 -0.00002 2.07319 A39 2.10697 0.00001 -0.00002 0.00006 0.00003 2.10701 A40 2.09343 0.00001 -0.00014 0.00009 -0.00005 2.09338 A41 2.08276 -0.00002 0.00016 -0.00014 0.00001 2.08277 A42 2.10534 -0.00000 0.00004 -0.00003 0.00001 2.10535 A43 2.09415 -0.00001 0.00013 -0.00009 0.00004 2.09419 A44 2.08369 0.00001 -0.00017 0.00011 -0.00005 2.08364 A45 2.06378 -0.00000 -0.00001 -0.00000 -0.00001 2.06377 A46 2.11102 -0.00000 -0.00016 0.00004 -0.00012 2.11090 A47 2.10838 0.00000 0.00017 -0.00004 0.00013 2.10851 A48 2.12749 0.00000 -0.00001 0.00001 0.00000 2.12750 A49 2.07983 -0.00001 0.00016 -0.00011 0.00005 2.07988 A50 2.07587 0.00001 -0.00016 0.00010 -0.00006 2.07581 A51 2.08957 -0.00001 0.00000 -0.00001 -0.00001 2.08956 A52 2.09024 0.00000 0.00014 -0.00002 0.00012 2.09036 A53 2.10336 0.00000 -0.00014 0.00004 -0.00010 2.10326 A54 2.03933 -0.00000 0.00001 0.00001 0.00001 2.03934 A55 2.17218 0.00000 0.00000 0.00000 0.00001 2.17219 A56 2.07136 -0.00000 -0.00001 -0.00001 -0.00001 2.07134 A57 2.10756 0.00000 -0.00000 0.00001 0.00001 2.10757 A58 2.09053 -0.00000 -0.00002 -0.00000 -0.00002 2.09051 A59 2.08495 -0.00000 0.00002 -0.00000 0.00002 2.08497 A60 2.09749 0.00000 0.00000 0.00000 0.00000 2.09750 A61 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A62 2.09702 0.00000 -0.00001 0.00000 -0.00000 2.09702 A63 2.08506 -0.00000 0.00000 -0.00000 -0.00000 2.08506 A64 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A65 2.09901 0.00000 -0.00000 0.00000 0.00000 2.09901 A66 2.10077 0.00000 -0.00000 0.00000 -0.00000 2.10077 A67 2.09611 0.00000 -0.00000 0.00000 0.00000 2.09612 A68 2.08630 -0.00000 0.00000 -0.00000 0.00000 2.08630 A69 2.10399 0.00000 0.00001 0.00000 0.00001 2.10400 A70 2.10379 0.00000 -0.00001 0.00001 -0.00001 2.10378 A71 2.07520 -0.00000 0.00000 -0.00001 -0.00000 2.07520 A72 2.17705 -0.00000 -0.00004 -0.00002 -0.00006 2.17699 A73 2.05749 0.00000 0.00003 0.00002 0.00005 2.05754 A74 2.04853 -0.00000 0.00001 -0.00000 0.00000 2.04853 A75 2.11623 0.00000 -0.00000 0.00001 0.00000 2.11624 A76 2.09000 -0.00000 -0.00000 -0.00000 -0.00000 2.09000 A77 2.07694 -0.00000 0.00000 -0.00001 -0.00000 2.07694 A78 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10143 A79 2.08537 -0.00000 0.00000 0.00000 0.00001 2.08537 A80 2.09639 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A81 2.08031 -0.00000 0.00001 -0.00000 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-0.00000 -0.00124 0.00000 -0.00124 1.24833 D67 -1.87217 -0.00001 -0.00160 -0.00006 -0.00166 -1.87383 D68 -2.94606 0.00000 0.00010 0.00010 0.00021 -2.94585 D69 -0.82994 0.00000 0.00010 0.00008 0.00018 -0.82976 D70 1.26699 0.00000 0.00013 0.00011 0.00024 1.26723 D71 -1.09804 -0.00000 0.00011 0.00006 0.00017 -1.09787 D72 1.01807 -0.00000 0.00011 0.00004 0.00015 1.01822 D73 3.11501 -0.00000 0.00014 0.00007 0.00021 3.11521 D74 1.10243 -0.00000 0.00015 -0.00002 0.00013 1.10256 D75 -3.06464 -0.00000 0.00015 -0.00004 0.00011 -3.06453 D76 -0.96771 0.00000 0.00018 -0.00001 0.00017 -0.96754 D77 -3.12437 -0.00000 -0.00028 -0.00007 -0.00035 -3.12472 D78 0.02503 -0.00000 -0.00032 -0.00004 -0.00035 0.02468 D79 -0.00214 0.00000 0.00007 -0.00001 0.00006 -0.00208 D80 -3.13593 0.00000 0.00004 0.00003 0.00006 -3.13587 D81 3.12446 0.00000 0.00028 0.00006 0.00034 3.12480 D82 -0.02303 0.00000 0.00041 0.00004 0.00045 -0.02258 D83 0.00250 -0.00000 -0.00008 -0.00001 -0.00008 0.00242 D84 3.13820 -0.00000 0.00006 -0.00002 0.00003 3.13823 D85 0.00082 0.00000 -0.00001 0.00003 0.00001 0.00084 D86 -3.13709 0.00000 0.00001 0.00002 0.00003 -3.13705 D87 3.13466 -0.00000 0.00002 -0.00001 0.00001 3.13467 D88 -0.00325 -0.00000 0.00005 -0.00001 0.00003 -0.00322 D89 0.00014 -0.00000 -0.00004 -0.00003 -0.00007 0.00007 D90 -3.13922 0.00000 -0.00002 0.00011 0.00009 -3.13914 D91 3.13807 -0.00000 -0.00007 -0.00002 -0.00009 3.13798 D92 -0.00129 0.00000 -0.00004 0.00011 0.00007 -0.00123 D93 0.00025 0.00000 0.00004 0.00001 0.00005 0.00030 D94 -3.14066 0.00000 0.00004 -0.00004 -0.00000 -3.14066 D95 3.13962 -0.00000 0.00002 -0.00012 -0.00010 3.13952 D96 -0.00129 -0.00001 0.00002 -0.00018 -0.00016 -0.00145 D97 -0.00160 -0.00000 0.00002 0.00000 0.00002 -0.00158 D98 -3.13725 -0.00000 -0.00011 0.00002 -0.00009 -3.13734 D99 3.13931 0.00000 0.00002 0.00006 0.00008 3.13939 D100 0.00366 0.00000 -0.00011 0.00008 -0.00004 0.00363 D101 -3.10247 -0.00000 -0.00007 -0.00003 -0.00010 -3.10256 D102 0.05712 -0.00000 -0.00009 -0.00003 -0.00012 0.05700 D103 0.01303 -0.00000 -0.00001 0.00002 0.00001 0.01304 D104 -3.11057 -0.00000 -0.00003 0.00002 -0.00001 -3.11058 D105 3.11268 0.00000 0.00007 0.00001 0.00008 3.11276 D106 -0.05075 0.00000 0.00003 0.00005 0.00008 -0.05067 D107 -0.00067 0.00000 0.00001 -0.00004 -0.00004 -0.00071 D108 3.11908 0.00000 -0.00004 0.00000 -0.00004 3.11905 D109 -0.01303 0.00000 0.00001 0.00001 0.00002 -0.01301 D110 3.14065 0.00000 0.00002 -0.00001 0.00001 3.14067 D111 3.11063 0.00000 0.00002 0.00001 0.00004 3.11067 D112 -0.01888 0.00000 0.00004 -0.00001 0.00003 -0.01885 D113 0.00046 0.00000 0.00000 -0.00002 -0.00002 0.00045 D114 -3.13322 0.00000 -0.00002 -0.00000 -0.00002 -3.13324 D115 3.12991 0.00000 -0.00001 0.00000 -0.00001 3.12990 D116 -0.00377 0.00000 -0.00003 0.00002 -0.00001 -0.00379 D117 0.01185 -0.00000 -0.00001 -0.00001 -0.00002 0.01183 D118 -3.12715 -0.00000 -0.00001 0.00000 -0.00000 -3.12716 D119 -3.13765 -0.00000 0.00001 -0.00002 -0.00001 -3.13767 D120 0.00653 -0.00000 0.00001 -0.00001 -0.00000 0.00653 D121 -0.01178 0.00000 0.00000 0.00004 0.00004 -0.01174 D122 -3.13189 0.00000 0.00004 -0.00000 0.00004 -3.13185 D123 3.12723 0.00000 0.00000 0.00003 0.00003 3.12726 D124 0.00713 0.00000 0.00004 -0.00001 0.00003 0.00716 D125 3.12442 0.00000 -0.00021 0.00008 -0.00013 3.12429 D126 -0.02339 0.00000 -0.00023 0.00007 -0.00015 -0.02354 D127 0.00004 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 D128 3.13542 -0.00000 -0.00003 -0.00002 -0.00005 3.13537 D129 -3.12630 -0.00000 0.00017 -0.00008 0.00009 -3.12621 D130 0.01529 -0.00000 0.00018 -0.00009 0.00009 0.01537 D131 -0.00071 -0.00000 -0.00001 0.00001 -0.00000 -0.00071 D132 3.14088 -0.00000 -0.00000 -0.00001 -0.00001 3.14087 D133 0.00060 0.00000 0.00003 0.00001 0.00004 0.00064 D134 3.14060 -0.00000 0.00003 -0.00002 0.00001 3.14061 D135 -3.13483 0.00000 0.00004 0.00002 0.00006 -3.13476 D136 0.00517 -0.00000 0.00005 -0.00001 0.00004 0.00521 D137 -0.00057 -0.00000 -0.00000 -0.00001 -0.00001 -0.00059 D138 3.13925 -0.00000 0.00003 -0.00004 -0.00001 3.13923 D139 -3.14056 0.00000 -0.00001 0.00002 0.00001 -3.14055 D140 -0.00074 -0.00000 0.00002 -0.00001 0.00001 -0.00073 D141 -0.00009 0.00000 -0.00003 0.00001 -0.00002 -0.00010 D142 3.14005 -0.00000 -0.00002 -0.00000 -0.00002 3.14002 D143 -3.13991 0.00000 -0.00006 0.00004 -0.00002 -3.13992 D144 0.00023 0.00000 -0.00005 0.00003 -0.00003 0.00020 D145 0.00074 0.00000 0.00004 -0.00001 0.00002 0.00077 D146 -3.14084 0.00000 0.00003 0.00001 0.00003 -3.14081 D147 -3.13940 0.00000 0.00003 0.00000 0.00003 -3.13936 D148 0.00220 0.00000 0.00002 0.00002 0.00004 0.00224 D149 3.06108 0.00000 -0.00005 0.00004 -0.00001 3.06107 D150 -0.07995 0.00000 -0.00005 0.00005 0.00001 -0.07995 D151 0.01173 0.00000 0.00007 -0.00004 0.00004 0.01177 D152 -3.12930 0.00000 0.00007 -0.00002 0.00005 -3.12925 D153 -3.09499 -0.00000 0.00003 -0.00002 0.00001 -3.09498 D154 0.03811 -0.00000 0.00005 -0.00002 0.00003 0.03813 D155 -0.04511 -0.00000 -0.00008 0.00005 -0.00003 -0.04514 D156 3.08799 -0.00000 -0.00007 0.00005 -0.00001 3.08798 D157 0.02347 -0.00000 -0.00002 0.00000 -0.00002 0.02345 D158 -3.12535 -0.00000 -0.00001 0.00000 -0.00001 -3.12535 D159 -3.11868 -0.00000 -0.00002 -0.00001 -0.00003 -3.11871 D160 0.01569 -0.00000 -0.00001 -0.00001 -0.00002 0.01567 D161 -0.02577 -0.00000 -0.00002 0.00001 -0.00000 -0.02577 D162 3.12660 -0.00000 0.00002 -0.00002 0.00000 3.12660 D163 3.12310 -0.00000 -0.00003 0.00002 -0.00002 3.12308 D164 -0.00772 -0.00000 0.00000 -0.00001 -0.00001 -0.00773 D165 -0.00724 0.00000 0.00001 0.00000 0.00001 -0.00723 D166 -3.13179 0.00000 0.00002 -0.00002 0.00000 -3.13179 D167 3.12359 0.00000 -0.00003 0.00003 0.00001 3.12359 D168 -0.00096 0.00000 -0.00002 0.00001 -0.00000 -0.00097 D169 0.04340 -0.00000 0.00004 -0.00004 0.00001 0.04341 D170 -3.08984 0.00000 0.00003 -0.00004 -0.00001 -3.08985 D171 -3.11515 0.00000 0.00003 -0.00002 0.00002 -3.11514 D172 0.03478 0.00000 0.00002 -0.00002 0.00000 0.03479 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004728 0.001800 NO RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-1.008267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224523 -0.132323 0.015547 2 8 0 -0.049377 -0.346355 -1.073262 3 6 0 -0.527768 -1.676670 -0.722107 4 6 0 0.428903 -1.916046 0.460163 5 6 0 1.240142 -3.203463 0.496392 6 1 0 0.588586 -4.082296 0.563574 7 1 0 1.877273 -3.331098 -0.378914 8 1 0 1.892946 -3.229903 1.371852 9 1 0 -0.121022 -1.817108 1.396224 10 6 0 -0.356602 -2.585222 -1.941813 11 1 0 -0.953828 -2.200839 -2.770672 12 1 0 0.686143 -2.625689 -2.256033 13 1 0 -0.692208 -3.600950 -1.725355 14 6 0 -1.998065 -1.614379 -0.324451 15 6 0 -2.609305 -2.726021 0.262241 16 6 0 -3.952098 -2.694438 0.612558 17 6 0 -4.717845 -1.553932 0.385336 18 6 0 -4.103961 -0.457638 -0.197434 19 6 0 -2.762236 -0.471884 -0.554549 20 1 0 -2.305492 0.396906 -1.003982 21 35 0 -5.135878 1.131442 -0.521747 22 1 0 -5.763714 -1.522910 0.658259 23 1 0 -4.412882 -3.561655 1.070615 24 1 0 -2.031394 -3.622425 0.454506 25 6 0 2.900913 -0.742592 -0.495220 26 6 0 3.111809 -0.937803 -1.863203 27 6 0 4.321661 -1.436678 -2.331834 28 6 0 5.347698 -1.734512 -1.440501 29 6 0 5.152212 -1.529606 -0.079784 30 6 0 3.935114 -1.043606 0.391247 31 1 0 3.811842 -0.884310 1.454216 32 1 0 5.949147 -1.745467 0.622409 33 1 0 6.294015 -2.116124 -1.804843 34 1 0 4.465861 -1.581938 -3.396088 35 1 0 2.330844 -0.682576 -2.570020 36 6 0 1.489997 1.615087 -0.741916 37 6 0 0.573811 2.272643 -1.568116 38 6 0 0.832694 3.550944 -2.062117 39 6 0 2.016385 4.201895 -1.741171 40 6 0 2.941275 3.563364 -0.919742 41 6 0 2.676296 2.290433 -0.430705 42 1 0 3.415046 1.819083 0.207089 43 1 0 3.871179 4.056592 -0.660403 44 1 0 2.219239 5.194393 -2.126451 45 1 0 0.102327 4.033977 -2.701446 46 1 0 -0.350923 1.784923 -1.837197 47 6 0 1.204595 0.477825 1.787837 48 6 0 0.691728 1.735657 2.113963 49 6 0 0.591314 2.146314 3.440581 50 6 0 1.027897 1.317563 4.465770 51 6 0 1.538412 0.059831 4.157883 52 6 0 1.600903 -0.362368 2.836058 53 1 0 1.956708 -1.362706 2.629163 54 1 0 1.874138 -0.600423 4.949086 55 1 0 0.962776 1.642320 5.497475 56 1 0 0.175820 3.121037 3.667471 57 1 0 0.365193 2.406203 1.331306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670873 0.0813052 0.0760869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3765.0032443139 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.88D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000344 -0.000028 -0.000038 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805866 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000039572 0.000030055 -0.000010584 2 8 0.000050298 -0.000034897 0.000028706 3 6 -0.000068054 -0.000028736 0.000016790 4 6 -0.000024776 0.000022571 -0.000021741 5 6 0.000001550 -0.000005564 -0.000003667 6 1 -0.000002169 0.000001488 0.000000592 7 1 -0.000000841 0.000000305 0.000000286 8 1 0.000001224 0.000001055 -0.000000412 9 1 0.000003810 -0.000002833 0.000001048 10 6 0.000008066 0.000011759 -0.000006923 11 1 -0.000000897 0.000000989 0.000000457 12 1 0.000000041 -0.000000559 -0.000001897 13 1 -0.000001240 -0.000002637 0.000001521 14 6 0.000089432 -0.000005080 -0.000002666 15 6 -0.000089000 -0.000067521 -0.000044943 16 6 -0.000015688 0.000087511 0.000059158 17 6 0.000096402 -0.000018615 -0.000008665 18 6 -0.000075288 -0.000065109 -0.000047952 19 6 -0.000009448 0.000074269 0.000053864 20 1 -0.000001147 -0.000008027 -0.000007376 21 35 0.000008005 0.000004575 0.000006490 22 1 -0.000009995 0.000002450 -0.000000267 23 1 0.000004047 -0.000011184 -0.000005311 24 1 0.000014029 0.000008383 0.000004334 25 6 -0.000003925 -0.000006602 0.000010187 26 6 0.000000536 0.000000492 -0.000001830 27 6 -0.000000574 0.000000598 -0.000000952 28 6 0.000000149 -0.000000180 -0.000000773 29 6 -0.000000186 0.000001482 -0.000000725 30 6 -0.000001190 -0.000000114 -0.000001504 31 1 0.000000360 -0.000000118 -0.000000506 32 1 0.000000117 0.000000953 -0.000000626 33 1 -0.000000344 0.000000512 -0.000001060 34 1 0.000000027 0.000000441 -0.000000504 35 1 0.000001086 0.000000277 -0.000000067 36 6 -0.000009245 0.000007615 0.000003610 37 6 0.000002910 -0.000000695 -0.000003595 38 6 -0.000000084 0.000000542 0.000000707 39 6 -0.000000852 0.000000827 -0.000000244 40 6 -0.000000367 -0.000000145 0.000000685 41 6 -0.000000876 -0.000000972 0.000000863 42 1 -0.000000748 0.000001483 -0.000000044 43 1 -0.000000212 0.000000401 0.000000116 44 1 -0.000000147 -0.000000787 0.000000891 45 1 -0.000000079 -0.000000504 0.000000392 46 1 -0.000000903 -0.000000184 0.000000590 47 6 -0.000005110 -0.000005769 -0.000021147 48 6 0.000001466 0.000000630 -0.000001231 49 6 -0.000000681 0.000000274 0.000000787 50 6 0.000000619 0.000000690 0.000000326 51 6 -0.000000062 0.000001469 0.000000027 52 6 0.000000242 -0.000000339 0.000003243 53 1 0.000000651 0.000000733 -0.000000715 54 1 0.000000054 0.000000619 0.000000581 55 1 -0.000000549 0.000000535 0.000000418 56 1 -0.000000476 0.000000161 0.000000814 57 1 0.000000463 0.000001028 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096402 RMS 0.000021752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058624 RMS 0.000008738 Search for a local minimum. Step number 9 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 DE= -2.02D-07 DEPred=-1.01D-07 R= 2.00D+00 Trust test= 2.00D+00 RLast= 5.69D-03 DXMaxT set to 3.92D-01 ITU= 0 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00195 0.00334 0.00365 0.00435 0.00456 Eigenvalues --- 0.00472 0.00757 0.00838 0.01313 0.01322 Eigenvalues --- 0.01518 0.01646 0.02021 0.02105 0.02131 Eigenvalues --- 0.02139 0.02151 0.02161 0.02167 0.02172 Eigenvalues --- 0.02175 0.02177 0.02185 0.02191 0.02192 Eigenvalues --- 0.02200 0.02202 0.02203 0.02209 0.02210 Eigenvalues --- 0.02211 0.02211 0.02214 0.02215 0.02216 Eigenvalues --- 0.02217 0.02219 0.02222 0.02225 0.02230 Eigenvalues --- 0.02238 0.02249 0.02273 0.02322 0.02501 Eigenvalues --- 0.02947 0.03910 0.04522 0.05328 0.05465 Eigenvalues --- 0.05512 0.05594 0.05695 0.06068 0.06800 Eigenvalues --- 0.09157 0.10070 0.10204 0.13241 0.14709 Eigenvalues --- 0.15180 0.15592 0.15804 0.15908 0.15986 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16023 0.16067 0.16110 Eigenvalues --- 0.16381 0.16656 0.17219 0.18228 0.19413 Eigenvalues --- 0.21264 0.21932 0.21994 0.22000 0.22000 Eigenvalues --- 0.22001 0.22009 0.22054 0.22227 0.23425 Eigenvalues --- 0.23463 0.23547 0.23667 0.23889 0.24480 Eigenvalues --- 0.24916 0.25277 0.26342 0.28447 0.29061 Eigenvalues --- 0.29561 0.30388 0.31528 0.34024 0.34137 Eigenvalues --- 0.34539 0.34634 0.34688 0.34808 0.34830 Eigenvalues --- 0.34920 0.35210 0.35480 0.35506 0.35532 Eigenvalues --- 0.35536 0.35538 0.35543 0.35544 0.35556 Eigenvalues --- 0.35557 0.35568 0.35580 0.35586 0.35802 Eigenvalues --- 0.35831 0.35860 0.35884 0.36157 0.36193 Eigenvalues --- 0.36744 0.40163 0.42247 0.42294 0.42396 Eigenvalues --- 0.42454 0.42677 0.42781 0.43129 0.46007 Eigenvalues --- 0.46126 0.46370 0.46535 0.46592 0.46656 Eigenvalues --- 0.46785 0.46985 0.47051 0.47142 0.47263 Eigenvalues --- 0.47280 0.47408 0.47417 0.47717 0.52307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.61223640D-07. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 2.01248 -1.01248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103438 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19254 0.00002 0.00001 0.00007 0.00007 3.19261 R2 3.78529 -0.00003 0.00007 -0.00018 -0.00011 3.78518 R3 3.50675 0.00000 -0.00008 0.00001 -0.00008 3.50667 R4 3.63381 0.00001 -0.00006 0.00006 0.00000 3.63382 R5 3.54226 0.00001 0.00020 0.00000 0.00020 3.54246 R6 2.75272 -0.00005 -0.00003 -0.00012 -0.00015 2.75257 R7 2.90937 0.00002 0.00001 0.00009 0.00009 2.90946 R8 2.89224 -0.00001 -0.00001 -0.00002 -0.00003 2.89221 R9 2.88069 0.00001 -0.00003 0.00005 0.00002 2.88071 R10 2.87640 0.00000 -0.00001 0.00002 0.00000 2.87640 R11 2.06008 -0.00000 0.00000 -0.00000 0.00000 2.06008 R12 2.07129 -0.00000 0.00001 -0.00000 0.00000 2.07129 R13 2.06005 0.00000 0.00000 -0.00000 0.00000 2.06005 R14 2.06429 0.00000 -0.00000 0.00000 -0.00000 2.06429 R15 2.06269 0.00000 -0.00000 0.00001 0.00000 2.06269 R16 2.05944 0.00000 -0.00002 0.00001 -0.00001 2.05943 R17 2.06248 -0.00000 0.00001 -0.00001 0.00000 2.06248 R18 2.64127 -0.00006 0.00008 -0.00014 -0.00006 2.64122 R19 2.63357 0.00004 -0.00005 0.00011 0.00006 2.63363 R20 2.62312 0.00006 -0.00012 0.00014 0.00002 2.62315 R21 2.04797 0.00000 0.00004 -0.00001 0.00004 2.04800 R22 2.63124 -0.00005 0.00006 -0.00012 -0.00006 2.63118 R23 2.04772 0.00000 0.00001 -0.00000 0.00001 2.04773 R24 2.61735 0.00006 -0.00006 0.00012 0.00007 2.61741 R25 2.04343 -0.00000 -0.00000 0.00000 -0.00000 2.04343 R26 2.62390 -0.00005 0.00013 -0.00014 -0.00001 2.62389 R27 3.63261 -0.00000 -0.00005 0.00001 -0.00003 3.63257 R28 2.04003 0.00000 -0.00005 0.00002 -0.00003 2.04000 R29 2.64154 -0.00000 0.00000 -0.00001 -0.00000 2.64154 R30 2.63616 0.00000 0.00001 -0.00000 0.00001 2.63616 R31 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R32 2.04810 0.00000 -0.00001 0.00000 -0.00001 2.04809 R33 2.62932 0.00000 -0.00000 0.00000 0.00000 2.62932 R34 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R35 2.62648 0.00000 -0.00000 0.00000 0.00000 2.62648 R36 2.04745 -0.00000 0.00000 -0.00000 0.00000 2.04745 R37 2.63167 -0.00000 -0.00000 -0.00000 -0.00000 2.63167 R38 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R39 2.04447 -0.00000 -0.00001 0.00000 -0.00001 2.04446 R40 2.64182 -0.00000 -0.00000 -0.00000 -0.00001 2.64182 R41 2.64579 0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.63555 0.00000 -0.00001 0.00000 -0.00001 2.63554 R43 2.04004 -0.00000 0.00000 -0.00000 0.00000 2.04004 R44 2.62384 -0.00000 0.00001 -0.00000 0.00000 2.62385 R45 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R46 2.63065 -0.00000 -0.00001 0.00000 -0.00001 2.63065 R47 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R48 2.62510 0.00000 0.00001 -0.00000 0.00001 2.62511 R49 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R50 2.04816 -0.00000 -0.00001 0.00000 -0.00000 2.04815 R51 2.63990 -0.00000 0.00001 -0.00000 0.00000 2.63990 R52 2.64680 0.00000 0.00001 -0.00000 0.00001 2.64681 R53 2.63116 -0.00000 0.00001 -0.00000 0.00001 2.63116 R54 2.04301 -0.00000 -0.00001 -0.00000 -0.00001 2.04301 R55 2.62423 0.00000 -0.00001 0.00000 -0.00001 2.62423 R56 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R57 2.63026 -0.00000 0.00000 -0.00000 0.00000 2.63026 R58 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R59 2.62487 0.00000 -0.00000 0.00000 -0.00000 2.62487 R60 2.04811 0.00000 0.00000 -0.00000 0.00000 2.04811 R61 2.04412 0.00000 -0.00002 0.00001 -0.00001 2.04411 A1 1.29816 -0.00000 -0.00004 0.00002 -0.00002 1.29814 A2 2.05120 -0.00001 -0.00071 -0.00007 -0.00078 2.05042 A3 1.53615 -0.00000 -0.00002 -0.00002 -0.00004 1.53611 A4 2.26865 0.00002 0.00082 0.00012 0.00093 2.26958 A5 1.69821 0.00000 0.00012 0.00003 0.00015 1.69836 A6 2.82879 -0.00001 -0.00016 -0.00001 -0.00017 2.82862 A7 1.64664 0.00001 -0.00004 -0.00002 -0.00006 1.64658 A8 1.63655 0.00000 0.00020 -0.00000 0.00019 1.63674 A9 1.95723 -0.00001 -0.00011 -0.00005 -0.00016 1.95707 A10 1.64899 -0.00000 -0.00009 0.00001 -0.00008 1.64891 A11 1.78030 0.00001 0.00005 -0.00002 0.00003 1.78033 A12 1.69415 -0.00000 -0.00002 -0.00001 -0.00003 1.69412 A13 1.88945 0.00000 -0.00001 0.00002 0.00002 1.88947 A14 1.92019 0.00000 -0.00000 0.00003 0.00002 1.92021 A15 2.03777 -0.00000 0.00004 0.00002 0.00006 2.03783 A16 1.98818 -0.00000 -0.00016 -0.00002 -0.00018 1.98800 A17 1.91773 -0.00000 0.00014 -0.00003 0.00011 1.91783 A18 1.50866 0.00000 0.00001 0.00001 0.00002 1.50868 A19 2.14929 0.00000 0.00006 -0.00004 0.00001 2.14931 A20 1.88614 0.00000 -0.00003 0.00005 0.00002 1.88615 A21 2.07255 -0.00001 -0.00010 0.00002 -0.00008 2.07247 A22 1.90902 0.00001 -0.00001 0.00003 0.00002 1.90904 A23 1.90200 -0.00000 0.00006 -0.00004 0.00002 1.90202 A24 1.94207 -0.00000 -0.00002 -0.00002 -0.00005 1.94203 A25 1.97296 -0.00000 -0.00002 0.00000 -0.00001 1.97295 A26 1.93697 0.00000 0.00006 -0.00000 0.00006 1.93704 A27 1.87839 0.00000 0.00000 0.00001 0.00001 1.87840 A28 1.86159 0.00000 -0.00005 0.00001 -0.00004 1.86155 A29 1.86648 0.00000 0.00002 0.00000 0.00003 1.86650 A30 1.91231 -0.00000 -0.00003 -0.00001 -0.00004 1.91228 A31 1.93780 -0.00000 -0.00002 0.00002 0.00000 1.93780 A32 1.93908 0.00001 0.00007 0.00000 0.00007 1.93915 A33 1.89405 0.00000 0.00003 -0.00001 0.00001 1.89406 A34 1.88608 -0.00000 -0.00001 -0.00001 -0.00002 1.88606 A35 1.89319 -0.00000 -0.00004 0.00001 -0.00003 1.89316 A36 2.09301 0.00001 -0.00016 0.00010 -0.00006 2.09295 A37 2.11683 -0.00001 0.00019 -0.00010 0.00009 2.11693 A38 2.07319 -0.00000 -0.00003 -0.00001 -0.00003 2.07316 A39 2.10701 0.00001 0.00003 0.00001 0.00004 2.10705 A40 2.09338 0.00001 -0.00005 0.00008 0.00003 2.09341 A41 2.08277 -0.00002 0.00001 -0.00009 -0.00007 2.08270 A42 2.10535 -0.00001 0.00001 -0.00001 -0.00000 2.10534 A43 2.09419 -0.00001 0.00004 -0.00008 -0.00004 2.09416 A44 2.08364 0.00002 -0.00005 0.00009 0.00004 2.08368 A45 2.06377 -0.00000 -0.00001 0.00000 -0.00001 2.06376 A46 2.11090 0.00001 -0.00012 0.00009 -0.00003 2.11087 A47 2.10851 -0.00001 0.00013 -0.00009 0.00004 2.10855 A48 2.12750 0.00000 0.00000 -0.00000 0.00000 2.12750 A49 2.07988 -0.00002 0.00006 -0.00009 -0.00003 2.07985 A50 2.07581 0.00002 -0.00006 0.00009 0.00003 2.07584 A51 2.08956 0.00000 -0.00001 0.00001 -0.00000 2.08955 A52 2.09036 -0.00001 0.00012 -0.00006 0.00005 2.09041 A53 2.10326 0.00001 -0.00011 0.00006 -0.00005 2.10321 A54 2.03934 -0.00000 0.00001 0.00000 0.00002 2.03935 A55 2.17219 0.00000 0.00001 -0.00001 -0.00001 2.17218 A56 2.07134 -0.00000 -0.00001 0.00001 -0.00001 2.07133 A57 2.10757 0.00000 0.00001 -0.00000 0.00000 2.10757 A58 2.09051 -0.00000 -0.00003 0.00000 -0.00002 2.09048 A59 2.08497 0.00000 0.00002 0.00000 0.00002 2.08499 A60 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A61 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A62 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A63 2.08506 -0.00000 -0.00000 0.00000 -0.00000 2.08506 A64 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A65 2.09901 0.00000 0.00000 -0.00000 0.00000 2.09902 A66 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A67 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A68 2.08630 -0.00000 0.00000 -0.00000 0.00000 2.08630 A69 2.10400 0.00000 0.00001 -0.00000 0.00001 2.10401 A70 2.10378 0.00000 -0.00001 0.00000 -0.00000 2.10378 A71 2.07520 -0.00000 -0.00000 0.00000 -0.00000 2.07520 A72 2.17699 -0.00000 -0.00006 0.00000 -0.00005 2.17694 A73 2.05754 0.00000 0.00005 0.00000 0.00005 2.05759 A74 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 A75 2.11624 0.00000 0.00000 0.00000 0.00001 2.11624 A76 2.09000 0.00000 -0.00000 0.00001 0.00000 2.09000 A77 2.07694 -0.00000 -0.00000 -0.00001 -0.00001 2.07692 A78 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10142 A79 2.08537 0.00000 0.00001 0.00000 0.00001 2.08538 A80 2.09638 -0.00000 -0.00000 0.00000 -0.00000 2.09638 A81 2.08031 -0.00000 0.00000 -0.00000 -0.00000 2.08031 A82 2.10217 0.00000 -0.00000 0.00000 -0.00000 2.10216 A83 2.10070 0.00000 0.00000 0.00000 0.00000 2.10071 A84 2.09591 0.00000 0.00000 0.00000 0.00000 2.09591 A85 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A86 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A87 2.12395 0.00000 -0.00001 0.00000 -0.00000 2.12395 A88 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A89 2.06650 -0.00000 0.00001 -0.00000 0.00000 2.06651 A90 2.11497 0.00001 0.00005 0.00003 0.00008 2.11504 A91 2.10520 -0.00000 -0.00001 -0.00004 -0.00005 2.10515 A92 2.05928 -0.00000 -0.00004 0.00001 -0.00004 2.05924 A93 2.11119 0.00000 0.00002 -0.00000 0.00002 2.11121 A94 2.09479 0.00000 0.00001 0.00000 0.00001 2.09480 A95 2.07721 -0.00000 -0.00003 0.00000 -0.00003 2.07718 A96 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A97 2.08571 -0.00000 -0.00001 -0.00000 -0.00001 2.08570 A98 2.09762 0.00000 0.00000 0.00000 0.00000 2.09763 A99 2.08436 -0.00000 -0.00001 0.00000 -0.00001 2.08435 A100 2.10035 0.00000 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0.00007 3.13830 D85 0.00084 0.00000 0.00001 0.00003 0.00004 0.00087 D86 -3.13705 -0.00000 0.00003 -0.00000 0.00003 -3.13702 D87 3.13467 -0.00000 0.00001 0.00002 0.00003 3.13470 D88 -0.00322 -0.00000 0.00003 -0.00001 0.00002 -0.00320 D89 0.00007 -0.00000 -0.00007 0.00005 -0.00003 0.00005 D90 -3.13914 0.00000 0.00009 0.00000 0.00009 -3.13905 D91 3.13798 0.00000 -0.00009 0.00007 -0.00002 3.13796 D92 -0.00123 0.00000 0.00007 0.00003 0.00010 -0.00113 D93 0.00030 0.00000 0.00005 -0.00006 -0.00001 0.00029 D94 -3.14066 -0.00000 -0.00000 -0.00005 -0.00005 -3.14071 D95 3.13952 -0.00000 -0.00010 -0.00002 -0.00013 3.13939 D96 -0.00145 -0.00000 -0.00016 -0.00001 -0.00017 -0.00162 D97 -0.00158 0.00000 0.00002 0.00001 0.00003 -0.00154 D98 -3.13734 0.00000 -0.00009 0.00004 -0.00006 -3.13740 D99 3.13939 0.00000 0.00008 -0.00001 0.00008 3.13947 D100 0.00363 0.00000 -0.00004 0.00002 -0.00001 0.00361 D101 -3.10256 -0.00000 -0.00010 -0.00001 -0.00011 -3.10267 D102 0.05700 -0.00000 -0.00012 -0.00001 -0.00012 0.05688 D103 0.01304 -0.00000 0.00001 -0.00003 -0.00003 0.01301 D104 -3.11058 -0.00000 -0.00001 -0.00003 -0.00005 -3.11063 D105 3.11276 0.00000 0.00008 0.00001 0.00008 3.11284 D106 -0.05067 0.00000 0.00008 0.00001 0.00009 -0.05058 D107 -0.00071 0.00000 -0.00004 0.00003 -0.00000 -0.00071 D108 3.11905 0.00000 -0.00004 0.00004 0.00000 3.11905 D109 -0.01301 0.00000 0.00002 0.00001 0.00003 -0.01298 D110 3.14067 -0.00000 0.00001 0.00001 0.00002 3.14069 D111 3.11067 0.00000 0.00004 0.00001 0.00005 3.11072 D112 -0.01885 0.00000 0.00003 0.00001 0.00004 -0.01881 D113 0.00045 0.00000 -0.00002 0.00001 -0.00001 0.00044 D114 -3.13324 -0.00000 -0.00002 -0.00000 -0.00002 -3.13326 D115 3.12990 0.00000 -0.00001 0.00001 0.00000 3.12991 D116 -0.00379 0.00000 -0.00001 0.00000 -0.00001 -0.00379 D117 0.01183 -0.00000 -0.00002 -0.00001 -0.00002 0.01181 D118 -3.12716 -0.00000 -0.00000 -0.00002 -0.00002 -3.12718 D119 -3.13767 -0.00000 -0.00001 0.00000 -0.00001 -3.13768 D120 0.00653 -0.00000 -0.00000 -0.00001 -0.00001 0.00652 D121 -0.01174 0.00000 0.00004 -0.00001 0.00003 -0.01171 D122 -3.13185 -0.00000 0.00004 -0.00002 0.00002 -3.13182 D123 3.12726 0.00000 0.00003 -0.00001 0.00003 3.12729 D124 0.00716 -0.00000 0.00003 -0.00001 0.00002 0.00718 D125 3.12429 0.00000 -0.00013 0.00004 -0.00009 3.12420 D126 -0.02354 0.00000 -0.00016 0.00004 -0.00011 -0.02365 D127 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 D128 3.13537 -0.00000 -0.00005 0.00003 -0.00003 3.13534 D129 -3.12621 -0.00000 0.00009 -0.00004 0.00005 -3.12616 D130 0.01537 -0.00000 0.00009 -0.00004 0.00004 0.01542 D131 -0.00071 -0.00000 -0.00000 -0.00003 -0.00003 -0.00074 D132 3.14087 -0.00000 -0.00001 -0.00003 -0.00004 3.14083 D133 0.00064 0.00000 0.00004 -0.00001 0.00003 0.00066 D134 3.14061 -0.00000 0.00001 -0.00001 0.00001 3.14062 D135 -3.13476 0.00000 0.00006 -0.00001 0.00005 -3.13471 D136 0.00521 -0.00000 0.00004 -0.00001 0.00003 0.00524 D137 -0.00059 -0.00000 -0.00001 -0.00001 -0.00002 -0.00061 D138 3.13923 -0.00000 -0.00001 -0.00001 -0.00002 3.13921 D139 -3.14055 0.00000 0.00001 -0.00001 -0.00000 -3.14056 D140 -0.00073 -0.00000 0.00001 -0.00001 0.00000 -0.00073 D141 -0.00010 0.00000 -0.00002 0.00001 -0.00001 -0.00011 D142 3.14002 0.00000 -0.00002 0.00002 -0.00001 3.14002 D143 -3.13992 0.00000 -0.00002 0.00001 -0.00001 -3.13994 D144 0.00020 0.00000 -0.00003 0.00001 -0.00001 0.00019 D145 0.00077 0.00000 0.00003 0.00001 0.00004 0.00080 D146 -3.14081 0.00000 0.00003 0.00001 0.00004 -3.14077 D147 -3.13936 0.00000 0.00003 0.00001 0.00004 -3.13933 D148 0.00224 0.00000 0.00004 0.00000 0.00004 0.00228 D149 3.06107 -0.00000 -0.00001 -0.00001 -0.00002 3.06106 D150 -0.07995 -0.00000 0.00001 -0.00001 -0.00001 -0.07995 D151 0.01177 0.00000 0.00004 0.00004 0.00008 0.01185 D152 -3.12925 0.00000 0.00005 0.00004 0.00009 -3.12916 D153 -3.09498 -0.00000 0.00001 0.00001 0.00002 -3.09496 D154 0.03813 -0.00000 0.00003 0.00003 0.00005 0.03819 D155 -0.04514 -0.00000 -0.00003 -0.00004 -0.00006 -0.04521 D156 3.08798 -0.00000 -0.00001 -0.00002 -0.00003 3.08794 D157 0.02345 -0.00000 -0.00002 -0.00002 -0.00004 0.02340 D158 -3.12535 -0.00000 -0.00001 -0.00002 -0.00003 -3.12538 D159 -3.11871 -0.00000 -0.00003 -0.00002 -0.00005 -3.11876 D160 0.01567 -0.00000 -0.00002 -0.00001 -0.00004 0.01564 D161 -0.02577 -0.00000 -0.00000 -0.00001 -0.00001 -0.02578 D162 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12661 D163 3.12308 -0.00000 -0.00002 -0.00001 -0.00003 3.12306 D164 -0.00773 -0.00000 -0.00001 0.00000 -0.00001 -0.00774 D165 -0.00723 0.00000 0.00001 0.00001 0.00002 -0.00721 D166 -3.13179 0.00000 0.00000 0.00002 0.00002 -3.13177 D167 3.12359 0.00000 0.00001 0.00000 0.00001 3.12360 D168 -0.00097 0.00000 -0.00000 0.00001 0.00000 -0.00096 D169 0.04341 -0.00000 0.00001 0.00001 0.00001 0.04342 D170 -3.08985 -0.00000 -0.00001 -0.00001 -0.00002 -3.08987 D171 -3.11514 -0.00000 0.00002 0.00001 0.00002 -3.11512 D172 0.03479 -0.00000 0.00000 -0.00001 -0.00001 0.03478 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004733 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-8.061299D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224282 -0.132268 0.015638 2 8 0 -0.049089 -0.347639 -1.073586 3 6 0 -0.527445 -1.677590 -0.721330 4 6 0 0.428701 -1.915582 0.461707 5 6 0 1.240061 -3.202877 0.499591 6 1 0 0.588518 -4.081694 0.567125 7 1 0 1.877742 -3.331212 -0.375211 8 1 0 1.892299 -3.228553 1.375495 9 1 0 -0.121694 -1.815762 1.397399 10 6 0 -0.355611 -2.587359 -1.940014 11 1 0 -0.952409 -2.203790 -2.769560 12 1 0 0.687295 -2.628121 -2.253634 13 1 0 -0.691303 -3.602895 -1.722783 14 6 0 -1.997886 -1.615086 -0.324199 15 6 0 -2.609440 -2.726690 0.262164 16 6 0 -3.952264 -2.694915 0.612391 17 6 0 -4.717748 -1.554236 0.385353 18 6 0 -4.103565 -0.457914 -0.197130 19 6 0 -2.761810 -0.472350 -0.554103 20 1 0 -2.304913 0.396442 -1.003338 21 35 0 -5.135182 1.131378 -0.521254 22 1 0 -5.763609 -1.523063 0.658289 23 1 0 -4.413222 -3.562161 1.070227 24 1 0 -2.031781 -3.623308 0.454298 25 6 0 2.900547 -0.742715 -0.495180 26 6 0 3.111074 -0.938897 -1.863079 27 6 0 4.320889 -1.437864 -2.331704 28 6 0 5.347248 -1.734858 -1.440460 29 6 0 5.152121 -1.529013 -0.079833 30 6 0 3.935076 -1.042887 0.391199 31 1 0 3.812091 -0.882830 1.454084 32 1 0 5.949295 -1.744230 0.622285 33 1 0 6.293529 -2.116557 -1.804806 34 1 0 4.464802 -1.583864 -3.395896 35 1 0 2.329826 -0.684370 -2.569830 36 6 0 1.489095 1.614803 -0.742838 37 6 0 0.572180 2.271894 -1.568595 38 6 0 0.830505 3.550012 -2.063345 39 6 0 2.014383 4.201238 -1.743637 40 6 0 2.940001 3.563174 -0.922670 41 6 0 2.675553 2.290429 -0.432848 42 1 0 3.414849 1.819460 0.204591 43 1 0 3.870060 4.056617 -0.664302 44 1 0 2.216812 5.193589 -2.129518 45 1 0 0.099573 4.032683 -2.702299 46 1 0 -0.352695 1.783938 -1.836764 47 6 0 1.205064 0.478958 1.787676 48 6 0 0.692497 1.737032 2.113351 49 6 0 0.592627 2.148407 3.439790 50 6 0 1.029418 1.320122 4.465263 51 6 0 1.539583 0.062133 4.157847 52 6 0 1.601542 -0.360761 2.836220 53 1 0 1.957097 -1.361267 2.629740 54 1 0 1.875455 -0.597779 4.949274 55 1 0 0.964719 1.645430 5.496821 56 1 0 0.177376 3.123320 3.666307 57 1 0 0.365755 2.407228 1.330485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670669 0.0813193 0.0760957 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3765.0566802609 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.89D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000250 -0.000072 -0.000036 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805881 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000040299 0.000016953 -0.000027539 2 8 0.000016394 -0.000021687 0.000035660 3 6 -0.000056722 -0.000008625 0.000005896 4 6 -0.000022923 0.000011193 -0.000012018 5 6 0.000005281 -0.000006588 -0.000003322 6 1 -0.000002393 0.000000557 0.000000237 7 1 0.000000202 0.000000930 0.000000629 8 1 -0.000000162 -0.000000047 0.000000661 9 1 0.000004452 -0.000002553 0.000001692 10 6 0.000015017 0.000009861 -0.000000137 11 1 -0.000000856 -0.000000180 -0.000000106 12 1 -0.000001939 -0.000001427 -0.000002460 13 1 -0.000003090 -0.000000804 -0.000000386 14 6 0.000066183 0.000000199 0.000003035 15 6 -0.000051095 -0.000065252 -0.000042321 16 6 -0.000005134 0.000069286 0.000047181 17 6 0.000068433 -0.000010169 -0.000013080 18 6 -0.000046536 -0.000059650 -0.000040027 19 6 0.000009322 0.000064243 0.000054164 20 1 -0.000007759 -0.000014177 -0.000013175 21 35 0.000002691 0.000006860 0.000006448 22 1 -0.000015886 0.000000991 0.000005045 23 1 0.000000718 -0.000009562 -0.000003745 24 1 0.000001850 0.000013811 0.000006922 25 6 -0.000001739 -0.000006224 0.000001047 26 6 -0.000001323 0.000002925 0.000000014 27 6 -0.000000857 -0.000000367 -0.000001889 28 6 0.000000684 -0.000000008 -0.000000156 29 6 0.000000345 0.000000535 -0.000000540 30 6 -0.000003766 0.000001653 0.000000386 31 1 0.000000482 0.000001530 -0.000000998 32 1 0.000000016 0.000000917 -0.000000506 33 1 -0.000000440 0.000000555 -0.000001087 34 1 0.000000184 0.000000263 -0.000000572 35 1 0.000000148 -0.000000157 -0.000000522 36 6 -0.000008507 0.000005496 0.000001224 37 6 0.000006882 -0.000000245 -0.000002404 38 6 -0.000001535 0.000000232 0.000000398 39 6 -0.000000586 0.000001381 0.000000318 40 6 0.000000151 -0.000000412 0.000001010 41 6 0.000002349 0.000000793 0.000000897 42 1 -0.000000020 0.000000589 -0.000000491 43 1 0.000000242 0.000000671 -0.000000059 44 1 0.000000103 -0.000000912 0.000000648 45 1 0.000000325 -0.000000294 0.000000858 46 1 -0.000000298 -0.000000875 0.000001443 47 6 -0.000005751 -0.000002550 -0.000011023 48 6 -0.000000257 -0.000001762 -0.000001470 49 6 -0.000000313 0.000000866 0.000000791 50 6 0.000000459 0.000000835 0.000000713 51 6 -0.000000225 0.000000897 0.000000176 52 6 -0.000000791 -0.000001461 0.000001517 53 1 -0.000000235 0.000000139 -0.000001700 54 1 -0.000000094 0.000000614 0.000000757 55 1 -0.000000569 0.000000502 0.000000510 56 1 -0.000000395 0.000000442 0.000000682 57 1 -0.000001014 -0.000000730 0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069286 RMS 0.000017168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053986 RMS 0.000006985 Search for a local minimum. Step number 10 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 10 DE= -1.47D-07 DEPred=-8.06D-08 R= 1.82D+00 Trust test= 1.82D+00 RLast= 5.84D-03 DXMaxT set to 3.92D-01 ITU= 0 0 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00179 0.00337 0.00366 0.00435 0.00454 Eigenvalues --- 0.00473 0.00753 0.00804 0.01303 0.01327 Eigenvalues --- 0.01521 0.01662 0.02019 0.02104 0.02130 Eigenvalues --- 0.02139 0.02149 0.02161 0.02167 0.02172 Eigenvalues --- 0.02174 0.02178 0.02184 0.02191 0.02192 Eigenvalues --- 0.02200 0.02201 0.02203 0.02209 0.02210 Eigenvalues --- 0.02211 0.02211 0.02213 0.02214 0.02216 Eigenvalues --- 0.02217 0.02218 0.02221 0.02225 0.02231 Eigenvalues --- 0.02233 0.02251 0.02276 0.02325 0.02442 Eigenvalues --- 0.02887 0.03849 0.04555 0.05330 0.05416 Eigenvalues --- 0.05510 0.05594 0.05696 0.06141 0.06701 Eigenvalues --- 0.09183 0.10071 0.10248 0.13322 0.14628 Eigenvalues --- 0.15014 0.15304 0.15619 0.15863 0.15987 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16025 0.16072 0.16128 Eigenvalues --- 0.16382 0.16697 0.17289 0.18450 0.19309 Eigenvalues --- 0.21231 0.21947 0.21993 0.22000 0.22000 Eigenvalues --- 0.22001 0.22009 0.22050 0.22156 0.23057 Eigenvalues --- 0.23446 0.23502 0.23635 0.23788 0.24326 Eigenvalues --- 0.24807 0.25063 0.26360 0.28655 0.29061 Eigenvalues --- 0.29500 0.29875 0.30581 0.32545 0.34136 Eigenvalues --- 0.34540 0.34635 0.34672 0.34807 0.34831 Eigenvalues --- 0.34919 0.35361 0.35481 0.35506 0.35532 Eigenvalues --- 0.35536 0.35538 0.35543 0.35544 0.35557 Eigenvalues --- 0.35563 0.35568 0.35580 0.35598 0.35796 Eigenvalues --- 0.35831 0.35854 0.35900 0.36170 0.36238 Eigenvalues --- 0.37287 0.37838 0.42252 0.42295 0.42397 Eigenvalues --- 0.42452 0.42666 0.42779 0.43117 0.46007 Eigenvalues --- 0.46127 0.46368 0.46554 0.46643 0.46656 Eigenvalues --- 0.46785 0.46985 0.47053 0.47142 0.47264 Eigenvalues --- 0.47289 0.47406 0.47415 0.47720 0.50824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.06096526D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66051 -0.66051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075918 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19261 0.00003 0.00005 0.00009 0.00014 3.19276 R2 3.78518 -0.00002 -0.00007 -0.00010 -0.00018 3.78501 R3 3.50667 0.00000 -0.00005 0.00000 -0.00005 3.50663 R4 3.63382 0.00000 0.00000 0.00001 0.00001 3.63382 R5 3.54246 0.00000 0.00013 0.00003 0.00016 3.54262 R6 2.75257 -0.00002 -0.00010 -0.00007 -0.00017 2.75241 R7 2.90946 0.00002 0.00006 0.00003 0.00009 2.90955 R8 2.89221 -0.00001 -0.00002 -0.00001 -0.00002 2.89218 R9 2.88071 0.00001 0.00001 0.00003 0.00004 2.88075 R10 2.87640 0.00001 0.00000 0.00002 0.00002 2.87642 R11 2.06008 -0.00000 0.00000 -0.00000 0.00000 2.06008 R12 2.07129 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R13 2.06005 -0.00000 0.00000 -0.00000 -0.00000 2.06005 R14 2.06429 -0.00000 -0.00000 -0.00000 -0.00001 2.06428 R15 2.06269 0.00000 0.00000 0.00000 0.00000 2.06270 R16 2.05943 0.00000 -0.00001 0.00000 -0.00000 2.05943 R17 2.06248 -0.00000 0.00000 -0.00000 -0.00000 2.06248 R18 2.64122 -0.00003 -0.00004 -0.00008 -0.00012 2.64109 R19 2.63363 0.00002 0.00004 0.00006 0.00010 2.63373 R20 2.62315 0.00005 0.00002 0.00010 0.00011 2.62326 R21 2.04800 -0.00001 0.00002 -0.00001 0.00001 2.04802 R22 2.63118 -0.00003 -0.00004 -0.00007 -0.00012 2.63106 R23 2.04773 -0.00000 0.00000 -0.00000 0.00000 2.04773 R24 2.61741 0.00003 0.00004 0.00007 0.00012 2.61753 R25 2.04343 0.00000 -0.00000 0.00000 -0.00000 2.04343 R26 2.62389 -0.00005 -0.00001 -0.00010 -0.00011 2.62379 R27 3.63257 0.00000 -0.00002 0.00002 -0.00001 3.63257 R28 2.04000 0.00001 -0.00002 0.00002 -0.00000 2.03999 R29 2.64154 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R30 2.63616 -0.00000 0.00001 -0.00000 0.00000 2.63617 R31 2.62681 0.00000 -0.00000 0.00000 -0.00000 2.62681 R32 2.04809 -0.00000 -0.00000 -0.00000 -0.00001 2.04809 R33 2.62932 0.00000 0.00000 -0.00000 -0.00000 2.62932 R34 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04801 R35 2.62648 0.00000 0.00000 0.00000 0.00000 2.62648 R36 2.04745 -0.00000 0.00000 0.00000 0.00000 2.04745 R37 2.63167 -0.00000 -0.00000 0.00000 -0.00000 2.63167 R38 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R39 2.04446 0.00000 -0.00000 0.00000 -0.00000 2.04446 R40 2.64182 -0.00000 -0.00000 -0.00001 -0.00001 2.64181 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00001 2.64578 R42 2.63554 0.00000 -0.00001 0.00000 -0.00000 2.63553 R43 2.04004 0.00000 0.00000 -0.00000 0.00000 2.04004 R44 2.62385 0.00000 0.00000 0.00000 0.00000 2.62385 R45 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R46 2.63065 0.00000 -0.00000 0.00000 -0.00000 2.63064 R47 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R48 2.62511 0.00000 0.00000 -0.00000 0.00000 2.62512 R49 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 R50 2.04815 0.00000 -0.00000 0.00000 -0.00000 2.04815 R51 2.63990 -0.00000 0.00000 -0.00000 0.00000 2.63990 R52 2.64681 -0.00000 0.00001 0.00000 0.00001 2.64682 R53 2.63116 0.00000 0.00000 0.00000 0.00001 2.63117 R54 2.04301 0.00000 -0.00000 0.00000 -0.00000 2.04300 R55 2.62423 0.00000 -0.00000 -0.00000 -0.00000 2.62422 R56 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R57 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R58 2.04765 -0.00000 0.00000 -0.00000 0.00000 2.04765 R59 2.62487 0.00000 -0.00000 0.00000 0.00000 2.62487 R60 2.04811 -0.00000 0.00000 -0.00000 0.00000 2.04811 R61 2.04411 0.00000 -0.00001 -0.00000 -0.00001 2.04410 A1 1.29814 -0.00000 -0.00001 -0.00000 -0.00001 1.29813 A2 2.05042 -0.00001 -0.00052 -0.00009 -0.00060 2.04981 A3 1.53611 -0.00000 -0.00003 -0.00004 -0.00007 1.53604 A4 2.26958 0.00001 0.00062 0.00015 0.00077 2.27035 A5 1.69836 0.00000 0.00010 0.00008 0.00018 1.69853 A6 2.82862 -0.00001 -0.00011 -0.00006 -0.00017 2.82845 A7 1.64658 0.00001 -0.00004 0.00007 0.00003 1.64661 A8 1.63674 0.00000 0.00013 -0.00001 0.00012 1.63686 A9 1.95707 -0.00001 -0.00010 -0.00005 -0.00015 1.95692 A10 1.64891 -0.00000 -0.00005 -0.00007 -0.00012 1.64879 A11 1.78033 -0.00000 0.00002 -0.00002 0.00000 1.78033 A12 1.69412 -0.00000 -0.00002 0.00000 -0.00002 1.69410 A13 1.88947 0.00000 0.00001 0.00006 0.00007 1.88954 A14 1.92021 0.00000 0.00001 0.00005 0.00006 1.92027 A15 2.03783 -0.00000 0.00004 -0.00004 0.00000 2.03783 A16 1.98800 0.00001 -0.00012 -0.00001 -0.00013 1.98787 A17 1.91783 -0.00001 0.00007 -0.00004 0.00003 1.91786 A18 1.50868 0.00001 0.00001 0.00002 0.00004 1.50871 A19 2.14931 -0.00000 0.00001 -0.00000 0.00001 2.14931 A20 1.88615 0.00000 0.00001 0.00005 0.00006 1.88622 A21 2.07247 -0.00001 -0.00005 -0.00005 -0.00011 2.07236 A22 1.90904 0.00000 0.00001 -0.00001 0.00001 1.90904 A23 1.90202 0.00000 0.00001 -0.00001 0.00001 1.90203 A24 1.94203 -0.00000 -0.00003 -0.00002 -0.00005 1.94197 A25 1.97295 -0.00000 -0.00001 -0.00000 -0.00001 1.97293 A26 1.93704 0.00000 0.00004 0.00001 0.00006 1.93709 A27 1.87840 0.00000 0.00001 -0.00000 0.00000 1.87840 A28 1.86155 0.00000 -0.00002 0.00000 -0.00002 1.86153 A29 1.86650 0.00000 0.00002 0.00001 0.00002 1.86653 A30 1.91228 -0.00000 -0.00002 -0.00000 -0.00003 1.91225 A31 1.93780 -0.00000 0.00000 -0.00000 -0.00000 1.93780 A32 1.93915 0.00000 0.00005 0.00001 0.00005 1.93921 A33 1.89406 0.00000 0.00001 -0.00001 -0.00000 1.89406 A34 1.88606 -0.00000 -0.00001 -0.00000 -0.00001 1.88605 A35 1.89316 0.00000 -0.00002 0.00001 -0.00001 1.89315 A36 2.09295 0.00002 -0.00004 0.00007 0.00003 2.09298 A37 2.11693 -0.00002 0.00006 -0.00008 -0.00001 2.11691 A38 2.07316 0.00000 -0.00002 0.00000 -0.00002 2.07314 A39 2.10705 -0.00000 0.00003 -0.00000 0.00003 2.10708 A40 2.09341 0.00001 0.00002 0.00006 0.00008 2.09349 A41 2.08270 -0.00001 -0.00005 -0.00006 -0.00011 2.08259 A42 2.10534 -0.00001 -0.00000 -0.00001 -0.00001 2.10533 A43 2.09416 -0.00001 -0.00002 -0.00005 -0.00008 2.09408 A44 2.08368 0.00001 0.00003 0.00006 0.00009 2.08377 A45 2.06376 -0.00000 -0.00001 0.00000 -0.00001 2.06375 A46 2.11087 0.00002 -0.00002 0.00008 0.00006 2.11093 A47 2.10855 -0.00002 0.00003 -0.00009 -0.00006 2.10849 A48 2.12750 0.00000 0.00000 0.00000 0.00001 2.12750 A49 2.07985 -0.00002 -0.00002 -0.00006 -0.00008 2.07977 A50 2.07584 0.00001 0.00002 0.00006 0.00008 2.07591 A51 2.08955 0.00001 -0.00000 0.00000 0.00000 2.08956 A52 2.09041 -0.00002 0.00004 -0.00008 -0.00004 2.09037 A53 2.10321 0.00001 -0.00003 0.00007 0.00004 2.10325 A54 2.03935 -0.00000 0.00001 0.00000 0.00001 2.03937 A55 2.17218 -0.00000 -0.00000 -0.00000 -0.00001 2.17217 A56 2.07133 0.00000 -0.00000 0.00000 -0.00000 2.07133 A57 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A58 2.09048 0.00000 -0.00001 0.00000 -0.00001 2.09047 A59 2.08499 0.00000 0.00001 0.00000 0.00002 2.08501 A60 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A61 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A62 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A63 2.08506 -0.00000 -0.00000 0.00000 -0.00000 2.08506 A64 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A65 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A66 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10076 A67 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A68 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A69 2.10401 -0.00000 0.00000 -0.00000 0.00000 2.10401 A70 2.10378 0.00000 -0.00000 0.00000 -0.00000 2.10378 A71 2.07520 0.00000 -0.00000 -0.00000 -0.00000 2.07520 A72 2.17694 -0.00001 -0.00004 -0.00001 -0.00004 2.17689 A73 2.05759 0.00000 0.00004 -0.00000 0.00004 2.05763 A74 2.04853 0.00000 -0.00000 0.00001 0.00001 2.04854 A75 2.11624 -0.00000 0.00001 -0.00000 0.00000 2.11625 A76 2.09000 0.00000 0.00000 0.00001 0.00001 2.09001 A77 2.07692 -0.00000 -0.00001 -0.00000 -0.00001 2.07691 A78 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A79 2.08538 -0.00000 0.00000 -0.00000 0.00000 2.08538 A80 2.09638 0.00000 -0.00000 0.00000 0.00000 2.09638 A81 2.08031 -0.00000 -0.00000 0.00000 0.00000 2.08031 A82 2.10216 0.00000 -0.00000 -0.00000 -0.00000 2.10216 A83 2.10071 0.00000 0.00000 -0.00000 0.00000 2.10071 A84 2.09591 0.00000 0.00000 0.00000 0.00000 2.09592 A85 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A86 2.09014 -0.00000 -0.00000 -0.00000 -0.00000 2.09014 A87 2.12395 -0.00000 -0.00000 -0.00001 -0.00001 2.12394 A88 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A89 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A90 2.11504 -0.00000 0.00005 -0.00000 0.00005 2.11510 A91 2.10515 0.00000 -0.00003 0.00001 -0.00002 2.10513 A92 2.05924 0.00000 -0.00002 -0.00000 -0.00003 2.05922 A93 2.11121 0.00000 0.00001 0.00000 0.00002 2.11122 A94 2.09480 -0.00000 0.00001 -0.00001 0.00000 2.09480 A95 2.07718 0.00000 -0.00002 0.00000 -0.00002 2.07716 A96 2.09984 -0.00000 0.00000 -0.00000 0.00000 2.09984 A97 2.08570 0.00000 -0.00000 0.00000 -0.00000 2.08570 A98 2.09763 0.00000 0.00000 -0.00000 0.00000 2.09763 A99 2.08435 -0.00000 -0.00001 -0.00000 -0.00001 2.08434 A100 2.10036 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0.00652 -0.00000 -0.00001 -0.00000 -0.00001 0.00651 D121 -0.01171 0.00000 0.00002 0.00002 0.00004 -0.01167 D122 -3.13182 0.00000 0.00002 0.00001 0.00003 -3.13179 D123 3.12729 0.00000 0.00002 0.00002 0.00003 3.12732 D124 0.00718 -0.00000 0.00001 0.00000 0.00002 0.00720 D125 3.12420 0.00000 -0.00006 0.00002 -0.00004 3.12417 D126 -0.02365 -0.00000 -0.00007 0.00002 -0.00006 -0.02371 D127 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D128 3.13534 -0.00000 -0.00002 -0.00000 -0.00002 3.13532 D129 -3.12616 -0.00000 0.00003 -0.00002 0.00001 -3.12615 D130 0.01542 -0.00000 0.00003 -0.00002 0.00001 0.01543 D131 -0.00074 -0.00000 -0.00002 -0.00001 -0.00003 -0.00077 D132 3.14083 -0.00000 -0.00002 -0.00000 -0.00003 3.14080 D133 0.00066 -0.00000 0.00002 0.00000 0.00002 0.00069 D134 3.14062 -0.00000 0.00000 -0.00000 0.00000 3.14062 D135 -3.13471 0.00000 0.00004 0.00001 0.00004 -3.13467 D136 0.00524 0.00000 0.00002 0.00001 0.00003 0.00527 D137 -0.00061 -0.00000 -0.00002 -0.00000 -0.00002 -0.00063 D138 3.13921 -0.00000 -0.00001 -0.00001 -0.00003 3.13919 D139 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D140 -0.00073 -0.00000 0.00000 -0.00001 -0.00001 -0.00074 D141 -0.00011 -0.00000 -0.00001 -0.00000 -0.00001 -0.00012 D142 3.14002 0.00000 -0.00001 0.00000 -0.00000 3.14001 D143 -3.13994 0.00000 -0.00001 0.00001 0.00000 -3.13993 D144 0.00019 0.00000 -0.00001 0.00001 0.00001 0.00020 D145 0.00080 0.00000 0.00002 0.00001 0.00003 0.00083 D146 -3.14077 0.00000 0.00003 0.00000 0.00003 -3.14074 D147 -3.13933 0.00000 0.00002 0.00000 0.00003 -3.13930 D148 0.00228 0.00000 0.00003 -0.00000 0.00003 0.00231 D149 3.06106 0.00000 -0.00001 0.00002 0.00001 3.06107 D150 -0.07995 0.00000 -0.00000 0.00003 0.00002 -0.07993 D151 0.01185 -0.00000 0.00005 -0.00004 0.00002 0.01187 D152 -3.12916 -0.00000 0.00006 -0.00003 0.00003 -3.12913 D153 -3.09496 -0.00000 0.00001 -0.00002 -0.00000 -3.09497 D154 0.03819 0.00000 0.00004 -0.00000 0.00003 0.03822 D155 -0.04521 0.00000 -0.00004 0.00004 -0.00000 -0.04521 D156 3.08794 0.00000 -0.00002 0.00005 0.00003 3.08797 D157 0.02340 0.00000 -0.00003 0.00001 -0.00002 0.02339 D158 -3.12538 -0.00000 -0.00002 0.00001 -0.00001 -3.12539 D159 -3.11876 0.00000 -0.00003 0.00000 -0.00003 -3.11879 D160 0.01564 0.00000 -0.00002 0.00000 -0.00002 0.01561 D161 -0.02578 0.00000 -0.00001 0.00001 0.00001 -0.02577 D162 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D163 3.12306 0.00000 -0.00002 0.00002 0.00000 3.12306 D164 -0.00774 -0.00000 -0.00001 -0.00000 -0.00001 -0.00775 D165 -0.00721 -0.00000 0.00002 -0.00001 0.00000 -0.00720 D166 -3.13177 -0.00000 0.00001 -0.00002 -0.00000 -3.13178 D167 3.12360 0.00000 0.00001 0.00001 0.00001 3.12362 D168 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D169 0.04342 -0.00000 0.00001 -0.00002 -0.00001 0.04342 D170 -3.08987 -0.00000 -0.00001 -0.00003 -0.00004 -3.08991 D171 -3.11512 -0.00000 0.00001 -0.00001 0.00000 -3.11511 D172 0.03478 -0.00000 -0.00001 -0.00002 -0.00003 0.03474 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003342 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-5.304750D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224117 -0.132348 0.015713 2 8 0 -0.049019 -0.348507 -1.073749 3 6 0 -0.527379 -1.678167 -0.720765 4 6 0 0.428584 -1.915365 0.462642 5 6 0 1.239982 -3.202625 0.501327 6 1 0 0.588404 -4.081397 0.569065 7 1 0 1.877880 -3.331335 -0.373261 8 1 0 1.891975 -3.227955 1.377420 9 1 0 -0.122016 -1.815097 1.398166 10 6 0 -0.355349 -2.588773 -1.938780 11 1 0 -0.951965 -2.205715 -2.768695 12 1 0 0.687614 -2.629795 -2.252168 13 1 0 -0.691130 -3.604155 -1.720976 14 6 0 -1.997870 -1.615514 -0.323764 15 6 0 -2.609548 -2.726911 0.262711 16 6 0 -3.952407 -2.694918 0.613020 17 6 0 -4.717708 -1.554209 0.385893 18 6 0 -4.103357 -0.457987 -0.196751 19 6 0 -2.761669 -0.472644 -0.553745 20 1 0 -2.304632 0.396011 -1.003097 21 35 0 -5.134894 1.131326 -0.521008 22 1 0 -5.763548 -1.522780 0.658879 23 1 0 -4.413388 -3.562101 1.070954 24 1 0 -2.032092 -3.623643 0.454955 25 6 0 2.900233 -0.742782 -0.495521 26 6 0 3.110285 -0.939411 -1.863428 27 6 0 4.320029 -1.438288 -2.332329 28 6 0 5.346783 -1.734762 -1.441367 29 6 0 5.152129 -1.528465 -0.080741 30 6 0 3.935171 -1.042397 0.390572 31 1 0 3.812565 -0.881958 1.453441 32 1 0 5.949610 -1.743274 0.621155 33 1 0 6.293004 -2.116399 -1.805934 34 1 0 4.463570 -1.584635 -3.396524 35 1 0 2.328702 -0.685315 -2.569959 36 6 0 1.488311 1.614605 -0.743261 37 6 0 0.570719 2.271481 -1.568427 38 6 0 0.828560 3.549537 -2.063583 39 6 0 2.012640 4.200902 -1.744899 40 6 0 2.938932 3.563046 -0.924532 41 6 0 2.674948 2.290370 -0.434275 42 1 0 3.414751 1.819574 0.202701 43 1 0 3.869157 4.056598 -0.666967 44 1 0 2.214704 5.193196 -2.131116 45 1 0 0.097103 4.032044 -2.702060 46 1 0 -0.354313 1.783405 -1.835837 47 6 0 1.205782 0.479479 1.787642 48 6 0 0.693599 1.737739 2.113204 49 6 0 0.594416 2.149527 3.439570 50 6 0 1.031507 1.321460 4.465087 51 6 0 1.541285 0.063282 4.157799 52 6 0 1.602569 -0.360003 2.836265 53 1 0 1.957872 -1.360622 2.629935 54 1 0 1.877392 -0.596468 4.949262 55 1 0 0.967346 1.647082 5.496580 56 1 0 0.179457 3.124588 3.665985 57 1 0 0.366604 2.407771 1.330305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670530 0.0813253 0.0761006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3765.0779572825 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.89D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 -0.000098 -0.000022 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805887 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000024333 0.000006014 -0.000033369 2 8 -0.000008176 -0.000011024 0.000035309 3 6 -0.000024148 0.000007038 -0.000005254 4 6 -0.000015049 0.000002485 0.000000473 5 6 0.000003873 -0.000004229 -0.000006745 6 1 -0.000002127 -0.000000013 -0.000000063 7 1 0.000000206 0.000001116 -0.000000042 8 1 -0.000001429 -0.000000077 -0.000000389 9 1 0.000003343 -0.000000748 -0.000002282 10 6 0.000010435 0.000003559 0.000005949 11 1 -0.000000274 -0.000001192 -0.000000371 12 1 -0.000003237 -0.000001718 -0.000001612 13 1 -0.000003222 0.000001357 -0.000001863 14 6 0.000015921 0.000006012 0.000003514 15 6 -0.000003084 -0.000034718 -0.000020058 16 6 0.000005293 0.000024560 0.000018117 17 6 0.000018144 0.000000707 -0.000010487 18 6 -0.000005506 -0.000029343 -0.000015366 19 6 0.000018093 0.000027171 0.000031909 20 1 -0.000008350 -0.000012432 -0.000011732 21 35 -0.000001938 0.000004899 0.000003685 22 1 -0.000012274 -0.000000980 0.000006517 23 1 -0.000001398 -0.000004085 -0.000000706 24 1 -0.000006373 0.000011182 0.000005139 25 6 0.000001368 -0.000003412 -0.000004569 26 6 -0.000000092 0.000002509 0.000002236 27 6 -0.000000969 -0.000000356 -0.000001834 28 6 0.000000283 0.000000537 -0.000000437 29 6 0.000000190 -0.000000414 -0.000000799 30 6 -0.000001920 0.000002110 0.000002246 31 1 0.000001039 0.000002560 -0.000001045 32 1 -0.000000115 0.000000892 -0.000000485 33 1 -0.000000094 0.000000539 -0.000000981 34 1 0.000000114 0.000000217 -0.000000714 35 1 0.000000102 -0.000000209 -0.000000290 36 6 -0.000006312 -0.000000682 0.000002205 37 6 0.000006115 0.000000024 -0.000001281 38 6 -0.000002343 0.000000312 -0.000000209 39 6 -0.000000282 0.000001245 0.000000901 40 6 0.000000337 0.000000052 0.000000970 41 6 0.000001557 0.000001181 0.000000550 42 1 -0.000000499 0.000000311 0.000000104 43 1 0.000000206 0.000000679 -0.000000027 44 1 0.000000170 -0.000000644 0.000000398 45 1 0.000000337 -0.000000240 0.000000863 46 1 -0.000000104 -0.000001408 0.000000959 47 6 -0.000000284 -0.000002348 -0.000005785 48 6 -0.000000918 0.000000540 0.000000906 49 6 -0.000000265 0.000000349 0.000000892 50 6 0.000000211 0.000000324 0.000000383 51 6 0.000000076 0.000000744 0.000000004 52 6 -0.000001488 0.000000047 0.000002890 53 1 0.000001636 -0.000002472 -0.000000435 54 1 -0.000000252 0.000000508 0.000000615 55 1 -0.000000263 0.000000592 0.000000714 56 1 -0.000000364 0.000000384 0.000000748 57 1 -0.000000237 -0.000000013 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035309 RMS 0.000008358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031667 RMS 0.000004269 Search for a local minimum. Step number 11 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 10 11 DE= -5.58D-08 DEPred=-5.30D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.01D-03 DXMaxT set to 3.92D-01 ITU= 0 0 0 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00178 0.00337 0.00367 0.00435 0.00447 Eigenvalues --- 0.00473 0.00744 0.00776 0.01283 0.01331 Eigenvalues --- 0.01539 0.01680 0.01996 0.02111 0.02126 Eigenvalues --- 0.02141 0.02145 0.02160 0.02167 0.02170 Eigenvalues --- 0.02173 0.02177 0.02183 0.02190 0.02191 Eigenvalues --- 0.02199 0.02202 0.02203 0.02207 0.02209 Eigenvalues --- 0.02211 0.02211 0.02212 0.02214 0.02215 Eigenvalues --- 0.02217 0.02217 0.02220 0.02225 0.02228 Eigenvalues --- 0.02232 0.02265 0.02279 0.02348 0.02415 Eigenvalues --- 0.02796 0.03799 0.04525 0.05329 0.05486 Eigenvalues --- 0.05513 0.05602 0.05698 0.06130 0.06567 Eigenvalues --- 0.09360 0.10101 0.10279 0.13261 0.13401 Eigenvalues --- 0.14785 0.15260 0.15669 0.15945 0.15989 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16015 0.16025 0.16074 0.16224 Eigenvalues --- 0.16360 0.16604 0.17306 0.18318 0.19107 Eigenvalues --- 0.21252 0.21731 0.21988 0.21997 0.22000 Eigenvalues --- 0.22001 0.22002 0.22013 0.22063 0.22366 Eigenvalues --- 0.23451 0.23512 0.23587 0.23818 0.24074 Eigenvalues --- 0.24874 0.25132 0.26412 0.28583 0.29009 Eigenvalues --- 0.29565 0.29819 0.30904 0.32475 0.34136 Eigenvalues --- 0.34541 0.34635 0.34672 0.34808 0.34831 Eigenvalues --- 0.34917 0.35479 0.35506 0.35510 0.35532 Eigenvalues --- 0.35536 0.35538 0.35543 0.35544 0.35557 Eigenvalues --- 0.35568 0.35580 0.35581 0.35604 0.35804 Eigenvalues --- 0.35831 0.35860 0.36008 0.36187 0.36297 Eigenvalues --- 0.36878 0.39460 0.42255 0.42298 0.42397 Eigenvalues --- 0.42452 0.42665 0.42783 0.43115 0.46009 Eigenvalues --- 0.46127 0.46365 0.46560 0.46656 0.46709 Eigenvalues --- 0.46783 0.46985 0.47054 0.47142 0.47252 Eigenvalues --- 0.47264 0.47403 0.47413 0.47724 0.50417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.20009677D-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 DidBck=F Rises=F RFO-DIIS coefs: 1.28753 -0.28753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045884 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19276 0.00003 0.00004 0.00010 0.00014 3.19290 R2 3.78501 -0.00002 -0.00005 -0.00013 -0.00018 3.78483 R3 3.50663 -0.00000 -0.00001 -0.00000 -0.00001 3.50662 R4 3.63382 0.00000 0.00000 0.00003 0.00003 3.63386 R5 3.54262 -0.00000 0.00005 0.00001 0.00006 3.54268 R6 2.75241 0.00000 -0.00005 -0.00004 -0.00009 2.75232 R7 2.90955 0.00001 0.00003 0.00003 0.00005 2.90961 R8 2.89218 -0.00000 -0.00001 0.00000 -0.00001 2.89218 R9 2.88075 0.00001 0.00001 0.00002 0.00003 2.88078 R10 2.87642 0.00000 0.00001 0.00001 0.00002 2.87644 R11 2.06008 0.00000 0.00000 0.00000 0.00000 2.06008 R12 2.07128 -0.00000 -0.00000 -0.00000 -0.00001 2.07128 R13 2.06005 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R14 2.06428 -0.00000 -0.00000 -0.00000 -0.00000 2.06428 R15 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R16 2.05943 0.00000 -0.00000 0.00001 0.00000 2.05943 R17 2.06248 -0.00000 -0.00000 -0.00001 -0.00001 2.06247 R18 2.64109 -0.00000 -0.00003 -0.00004 -0.00007 2.64102 R19 2.63373 -0.00000 0.00003 0.00003 0.00005 2.63379 R20 2.62326 0.00003 0.00003 0.00006 0.00010 2.62335 R21 2.04802 -0.00001 0.00000 -0.00002 -0.00001 2.04800 R22 2.63106 -0.00000 -0.00003 -0.00004 -0.00007 2.63099 R23 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04772 R24 2.61753 0.00000 0.00003 0.00004 0.00007 2.61760 R25 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R26 2.62379 -0.00003 -0.00003 -0.00007 -0.00010 2.62369 R27 3.63257 0.00001 -0.00000 0.00002 0.00002 3.63258 R28 2.03999 0.00001 -0.00000 0.00002 0.00002 2.04001 R29 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R30 2.63617 -0.00000 0.00000 -0.00000 -0.00000 2.63617 R31 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R32 2.04809 0.00000 -0.00000 0.00000 -0.00000 2.04808 R33 2.62932 0.00000 -0.00000 0.00000 0.00000 2.62932 R34 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R35 2.62648 0.00000 0.00000 0.00000 0.00000 2.62648 R36 2.04745 -0.00000 0.00000 -0.00000 0.00000 2.04745 R37 2.63167 0.00000 -0.00000 0.00000 0.00000 2.63167 R38 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R39 2.04446 0.00000 -0.00000 0.00000 0.00000 2.04446 R40 2.64181 -0.00000 -0.00000 -0.00000 -0.00001 2.64180 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R42 2.63553 0.00000 -0.00000 0.00000 0.00000 2.63554 R43 2.04004 0.00000 0.00000 -0.00000 -0.00000 2.04004 R44 2.62385 -0.00000 0.00000 -0.00000 -0.00000 2.62385 R45 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R46 2.63064 0.00000 -0.00000 0.00000 0.00000 2.63064 R47 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R48 2.62512 0.00000 0.00000 0.00000 0.00000 2.62512 R49 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R50 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R51 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R52 2.64682 -0.00000 0.00000 -0.00000 0.00000 2.64682 R53 2.63117 -0.00000 0.00000 0.00000 0.00000 2.63117 R54 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 R55 2.62422 0.00000 -0.00000 0.00000 0.00000 2.62422 R56 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R57 2.63026 0.00000 -0.00000 -0.00000 -0.00000 2.63026 R58 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R59 2.62487 -0.00000 0.00000 0.00000 0.00000 2.62487 R60 2.04811 -0.00000 0.00000 -0.00000 0.00000 2.04811 R61 2.04410 0.00000 -0.00000 0.00001 0.00000 2.04410 A1 1.29813 0.00000 -0.00000 0.00001 0.00000 1.29813 A2 2.04981 -0.00000 -0.00017 -0.00008 -0.00025 2.04956 A3 1.53604 -0.00001 -0.00002 -0.00003 -0.00005 1.53599 A4 2.27035 0.00001 0.00022 0.00012 0.00034 2.27069 A5 1.69853 -0.00000 0.00005 0.00002 0.00007 1.69860 A6 2.82845 -0.00000 -0.00005 -0.00003 -0.00008 2.82837 A7 1.64661 0.00000 0.00001 -0.00003 -0.00002 1.64658 A8 1.63686 0.00000 0.00003 0.00003 0.00006 1.63692 A9 1.95692 -0.00000 -0.00004 -0.00005 -0.00009 1.95683 A10 1.64879 0.00000 -0.00004 0.00004 0.00000 1.64879 A11 1.78033 -0.00001 0.00000 -0.00004 -0.00003 1.78030 A12 1.69410 0.00000 -0.00001 -0.00000 -0.00001 1.69410 A13 1.88954 0.00000 0.00002 0.00002 0.00004 1.88958 A14 1.92027 0.00000 0.00002 0.00003 0.00004 1.92031 A15 2.03783 -0.00000 0.00000 -0.00001 -0.00001 2.03782 A16 1.98787 0.00001 -0.00004 0.00003 -0.00000 1.98787 A17 1.91786 -0.00001 0.00001 -0.00006 -0.00005 1.91781 A18 1.50871 0.00001 0.00001 0.00003 0.00004 1.50875 A19 2.14931 -0.00001 0.00000 -0.00006 -0.00006 2.14926 A20 1.88622 0.00000 0.00002 0.00002 0.00004 1.88625 A21 2.07236 -0.00000 -0.00003 0.00001 -0.00002 2.07234 A22 1.90904 0.00000 0.00000 0.00003 0.00003 1.90907 A23 1.90203 0.00000 0.00000 -0.00002 -0.00002 1.90201 A24 1.94197 -0.00000 -0.00002 -0.00001 -0.00003 1.94194 A25 1.97293 -0.00000 -0.00000 -0.00000 -0.00001 1.97293 A26 1.93709 -0.00000 0.00002 0.00000 0.00002 1.93711 A27 1.87840 0.00000 0.00000 0.00000 0.00000 1.87840 A28 1.86153 0.00000 -0.00001 0.00001 0.00001 1.86154 A29 1.86653 0.00000 0.00001 0.00000 0.00001 1.86654 A30 1.91225 0.00000 -0.00001 0.00000 -0.00001 1.91224 A31 1.93780 -0.00000 -0.00000 -0.00000 -0.00000 1.93780 A32 1.93921 -0.00000 0.00002 -0.00001 0.00001 1.93921 A33 1.89406 -0.00000 -0.00000 -0.00001 -0.00001 1.89405 A34 1.88605 0.00000 -0.00000 0.00000 -0.00000 1.88605 A35 1.89315 0.00000 -0.00000 0.00002 0.00001 1.89316 A36 2.09298 0.00002 0.00001 0.00005 0.00006 2.09304 A37 2.11691 -0.00002 -0.00000 -0.00006 -0.00006 2.11685 A38 2.07314 0.00000 -0.00000 0.00001 0.00000 2.07314 A39 2.10708 -0.00001 0.00001 -0.00001 -0.00000 2.10708 A40 2.09349 0.00001 0.00002 0.00004 0.00007 2.09356 A41 2.08259 -0.00000 -0.00003 -0.00004 -0.00007 2.08252 A42 2.10533 -0.00001 -0.00000 -0.00001 -0.00001 2.10532 A43 2.09408 -0.00000 -0.00002 -0.00003 -0.00005 2.09403 A44 2.08377 0.00001 0.00003 0.00004 0.00006 2.08383 A45 2.06375 0.00000 -0.00000 0.00000 0.00000 2.06375 A46 2.11093 0.00001 0.00002 0.00007 0.00008 2.11102 A47 2.10849 -0.00001 -0.00002 -0.00007 -0.00009 2.10841 A48 2.12750 0.00000 0.00000 0.00000 0.00001 2.12751 A49 2.07977 -0.00001 -0.00002 -0.00004 -0.00006 2.07971 A50 2.07591 0.00000 0.00002 0.00003 0.00005 2.07597 A51 2.08956 0.00001 0.00000 0.00001 0.00001 2.08956 A52 2.09037 -0.00002 -0.00001 -0.00008 -0.00009 2.09028 A53 2.10325 0.00001 0.00001 0.00007 0.00008 2.10333 A54 2.03937 -0.00000 0.00000 -0.00000 -0.00000 2.03937 A55 2.17217 -0.00000 -0.00000 -0.00000 -0.00001 2.17217 A56 2.07133 0.00000 -0.00000 0.00001 0.00001 2.07134 A57 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A58 2.09047 0.00000 -0.00000 0.00000 -0.00000 2.09047 A59 2.08501 0.00000 0.00000 0.00000 0.00001 2.08501 A60 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A61 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08859 A62 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A63 2.08506 0.00000 -0.00000 0.00000 0.00000 2.08506 A64 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A65 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09901 A66 2.10076 -0.00000 -0.00000 -0.00000 -0.00000 2.10076 A67 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A68 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A69 2.10401 -0.00000 0.00000 -0.00000 -0.00000 2.10401 A70 2.10378 0.00000 -0.00000 0.00000 0.00000 2.10378 A71 2.07520 0.00000 -0.00000 0.00000 0.00000 2.07520 A72 2.17689 -0.00001 -0.00001 -0.00002 -0.00003 2.17686 A73 2.05763 0.00001 0.00001 0.00002 0.00003 2.05765 A74 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 A75 2.11625 0.00000 0.00000 0.00000 0.00000 2.11625 A76 2.09001 0.00000 0.00000 0.00000 0.00001 2.09002 A77 2.07691 -0.00000 -0.00000 -0.00001 -0.00001 2.07690 A78 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A79 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A80 2.09638 0.00000 0.00000 0.00000 0.00000 2.09639 A81 2.08031 -0.00000 0.00000 -0.00000 -0.00000 2.08031 A82 2.10216 0.00000 -0.00000 0.00000 0.00000 2.10216 A83 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A84 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A85 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A86 2.09014 -0.00000 -0.00000 -0.00000 -0.00000 2.09013 A87 2.12394 -0.00000 -0.00000 -0.00000 -0.00000 2.12394 A88 2.09273 0.00000 0.00000 0.00000 0.00000 2.09274 A89 2.06651 0.00000 0.00000 -0.00000 -0.00000 2.06651 A90 2.11510 0.00000 0.00001 0.00003 0.00004 2.11514 A91 2.10513 -0.00001 -0.00001 -0.00004 -0.00004 2.10508 A92 2.05922 0.00000 -0.00001 -0.00000 -0.00001 2.05921 A93 2.11122 -0.00000 0.00001 -0.00000 0.00000 2.11123 A94 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A95 2.07716 0.00000 -0.00001 -0.00000 -0.00001 2.07715 A96 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A97 2.08570 0.00000 -0.00000 -0.00000 -0.00000 2.08569 A98 2.09763 0.00000 0.00000 -0.00000 0.00000 2.09763 A99 2.08434 0.00000 -0.00000 0.00000 -0.00000 2.08433 A100 2.10037 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0.00651 -0.00000 -0.00000 -0.00000 -0.00000 0.00651 D121 -0.01167 0.00000 0.00001 -0.00000 0.00001 -0.01166 D122 -3.13179 -0.00000 0.00001 -0.00001 -0.00000 -3.13180 D123 3.12732 0.00000 0.00001 0.00000 0.00001 3.12734 D124 0.00720 -0.00000 0.00001 -0.00001 -0.00000 0.00720 D125 3.12417 -0.00000 -0.00001 -0.00002 -0.00003 3.12414 D126 -0.02371 -0.00000 -0.00002 -0.00002 -0.00004 -0.02375 D127 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D128 3.13532 -0.00000 -0.00001 -0.00001 -0.00001 3.13531 D129 -3.12615 0.00000 0.00000 0.00001 0.00002 -3.12613 D130 0.01543 0.00000 0.00000 0.00001 0.00001 0.01543 D131 -0.00077 0.00000 -0.00001 0.00000 -0.00001 -0.00078 D132 3.14080 -0.00000 -0.00001 -0.00001 -0.00002 3.14079 D133 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D134 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D135 -3.13467 0.00000 0.00001 0.00001 0.00002 -3.13465 D136 0.00527 0.00000 0.00001 0.00000 0.00001 0.00528 D137 -0.00063 0.00000 -0.00001 -0.00000 -0.00001 -0.00064 D138 3.13919 -0.00000 -0.00001 -0.00001 -0.00002 3.13917 D139 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14055 D140 -0.00074 -0.00000 -0.00000 -0.00001 -0.00001 -0.00075 D141 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D142 3.14001 0.00000 -0.00000 0.00000 0.00000 3.14002 D143 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13992 D144 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D145 0.00083 0.00000 0.00001 0.00000 0.00001 0.00084 D146 -3.14074 0.00000 0.00001 0.00001 0.00002 -3.14072 D147 -3.13930 -0.00000 0.00001 -0.00000 0.00000 -3.13930 D148 0.00231 0.00000 0.00001 0.00001 0.00001 0.00232 D149 3.06107 -0.00000 0.00000 -0.00002 -0.00002 3.06105 D150 -0.07993 -0.00000 0.00001 -0.00003 -0.00002 -0.07995 D151 0.01187 0.00000 0.00000 0.00005 0.00005 0.01192 D152 -3.12913 -0.00000 0.00001 0.00004 0.00005 -3.12909 D153 -3.09497 -0.00000 -0.00000 0.00002 0.00002 -3.09494 D154 0.03822 0.00000 0.00001 0.00004 0.00004 0.03826 D155 -0.04521 0.00000 -0.00000 -0.00004 -0.00004 -0.04525 D156 3.08797 0.00000 0.00001 -0.00003 -0.00002 3.08795 D157 0.02339 -0.00000 -0.00001 -0.00002 -0.00003 0.02336 D158 -3.12539 -0.00000 -0.00000 -0.00002 -0.00002 -3.12541 D159 -3.11879 0.00000 -0.00001 -0.00002 -0.00002 -3.11882 D160 0.01561 0.00000 -0.00001 -0.00001 -0.00002 0.01560 D161 -0.02577 0.00000 0.00000 -0.00001 -0.00001 -0.02578 D162 3.12661 -0.00000 -0.00000 0.00001 0.00000 3.12661 D163 3.12306 0.00000 0.00000 -0.00001 -0.00001 3.12304 D164 -0.00775 0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D165 -0.00720 -0.00000 0.00000 0.00001 0.00002 -0.00719 D166 -3.13178 -0.00000 -0.00000 0.00001 0.00001 -3.13177 D167 3.12362 0.00000 0.00000 0.00000 0.00001 3.12362 D168 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D169 0.04342 -0.00000 -0.00000 0.00001 0.00001 0.04343 D170 -3.08991 -0.00000 -0.00001 -0.00000 -0.00001 -3.08992 D171 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D172 0.03474 -0.00000 -0.00001 -0.00000 -0.00001 0.03473 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002694 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.100078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224118 -0.132328 0.015710 2 8 0 -0.049209 -0.348325 -1.073676 3 6 0 -0.527535 -1.677961 -0.720755 4 6 0 0.428627 -1.915292 0.462501 5 6 0 1.240061 -3.202550 0.500876 6 1 0 0.588486 -4.081325 0.568553 7 1 0 1.877833 -3.331109 -0.373824 8 1 0 1.892171 -3.228025 1.376877 9 1 0 -0.121811 -1.815178 1.398139 10 6 0 -0.355744 -2.588501 -1.938849 11 1 0 -0.952532 -2.205399 -2.768623 12 1 0 0.687156 -2.629486 -2.252461 13 1 0 -0.691473 -3.603896 -1.721040 14 6 0 -1.997983 -1.615373 -0.323515 15 6 0 -2.609541 -2.726679 0.263164 16 6 0 -3.952415 -2.694684 0.613619 17 6 0 -4.717749 -1.554059 0.386400 18 6 0 -4.103473 -0.457884 -0.196497 19 6 0 -2.761868 -0.472548 -0.553607 20 1 0 -2.304820 0.396023 -1.003131 21 35 0 -5.135188 1.131301 -0.520869 22 1 0 -5.763576 -1.522543 0.659423 23 1 0 -4.413273 -3.561847 1.071707 24 1 0 -2.032092 -3.623383 0.455520 25 6 0 2.900022 -0.742675 -0.496298 26 6 0 3.109551 -0.938993 -1.864328 27 6 0 4.319128 -1.437738 -2.333802 28 6 0 5.346219 -1.734415 -1.443296 29 6 0 5.152075 -1.528447 -0.082547 30 6 0 3.935292 -1.042491 0.389336 31 1 0 3.813081 -0.882309 1.452291 32 1 0 5.949816 -1.743425 0.618999 33 1 0 6.292304 -2.115960 -1.808309 34 1 0 4.462267 -1.583836 -3.398085 35 1 0 2.327689 -0.684755 -2.570499 36 6 0 1.487975 1.614854 -0.742900 37 6 0 0.569977 2.271941 -1.567439 38 6 0 0.827543 3.550150 -2.062349 39 6 0 2.011759 4.201452 -1.744045 40 6 0 2.938456 3.563382 -0.924303 41 6 0 2.674739 2.290560 -0.434279 42 1 0 3.414850 1.819608 0.202221 43 1 0 3.868792 4.056882 -0.667039 44 1 0 2.213620 5.193857 -2.130084 45 1 0 0.095767 4.032818 -2.700339 46 1 0 -0.355164 1.783916 -1.834565 47 6 0 1.206616 0.479006 1.787851 48 6 0 0.694748 1.737231 2.114050 49 6 0 0.596188 2.148596 3.440594 50 6 0 1.033568 1.320118 4.465656 51 6 0 1.543001 0.061955 4.157738 52 6 0 1.603672 -0.360896 2.836036 53 1 0 1.958729 -1.361506 2.629231 54 1 0 1.879317 -0.598120 4.948841 55 1 0 0.969888 1.645408 5.497284 56 1 0 0.181480 3.123649 3.667505 57 1 0 0.367516 2.407572 1.331517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670438 0.0813205 0.0760997 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3765.0508542325 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.89D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000114 -0.000096 -0.000000 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805883 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000009964 0.000000421 -0.000027071 2 8 -0.000016752 -0.000005904 0.000023609 3 6 0.000001615 0.000012143 -0.000010679 4 6 -0.000007017 -0.000002113 0.000010885 5 6 0.000002905 -0.000002677 -0.000002981 6 1 -0.000000604 -0.000000504 -0.000000426 7 1 0.000000780 0.000000980 -0.000000094 8 1 -0.000000817 -0.000000835 0.000000715 9 1 0.000001137 -0.000000398 0.000000266 10 6 0.000005554 -0.000001742 0.000006015 11 1 0.000000229 -0.000001181 -0.000000638 12 1 -0.000001739 -0.000001049 -0.000000755 13 1 -0.000001032 0.000001568 -0.000001589 14 6 -0.000010078 0.000004420 0.000002650 15 6 0.000018538 -0.000004030 -0.000001638 16 6 0.000007070 -0.000006939 -0.000002892 17 6 -0.000011741 0.000004117 -0.000003771 18 6 0.000014392 -0.000002759 0.000002630 19 6 0.000012071 -0.000002225 0.000007789 20 1 -0.000004410 -0.000005597 -0.000005598 21 35 -0.000002966 0.000001349 0.000001088 22 1 -0.000004612 -0.000001653 0.000004184 23 1 -0.000001598 0.000000013 0.000001056 24 1 -0.000006781 0.000004194 0.000001292 25 6 0.000001125 0.000000296 -0.000003578 26 6 -0.000001896 0.000001149 0.000001034 27 6 -0.000000185 -0.000000214 -0.000001259 28 6 0.000000387 0.000000628 -0.000000445 29 6 0.000000129 -0.000000363 -0.000000587 30 6 -0.000002770 0.000001687 0.000000916 31 1 0.000000161 0.000001718 -0.000000816 32 1 -0.000000128 0.000000762 -0.000000529 33 1 -0.000000214 0.000000469 -0.000000994 34 1 0.000000080 0.000000046 -0.000000885 35 1 -0.000000089 -0.000000156 -0.000000772 36 6 0.000000020 0.000001840 -0.000000349 37 6 0.000003506 0.000001290 0.000001213 38 6 -0.000000848 -0.000000458 -0.000000104 39 6 0.000000206 0.000000469 0.000000533 40 6 -0.000000184 -0.000000146 0.000000647 41 6 0.000002542 0.000001527 0.000000143 42 1 0.000000521 -0.000000296 -0.000000402 43 1 0.000000188 0.000000456 0.000000007 44 1 0.000000112 -0.000000049 0.000000113 45 1 0.000000487 -0.000000233 0.000000618 46 1 -0.000000090 -0.000000962 0.000000010 47 6 -0.000002228 0.000000527 -0.000000119 48 6 -0.000001153 -0.000001840 -0.000000751 49 6 0.000000133 0.000000866 0.000000427 50 6 -0.000000524 0.000001168 0.000001083 51 6 -0.000000060 -0.000000083 0.000000623 52 6 -0.000000471 -0.000000595 -0.000001173 53 1 -0.000000939 0.000000236 -0.000001465 54 1 -0.000000249 0.000000601 0.000000513 55 1 -0.000000354 0.000000617 0.000000685 56 1 -0.000000203 0.000000506 0.000000746 57 1 -0.000001120 -0.000001062 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027071 RMS 0.000004687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023001 RMS 0.000002713 Search for a local minimum. Step number 12 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= 3.94D-08 DEPred=-2.10D-08 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.70D-03 DXMaxT set to 1.96D-01 ITU= -1 0 0 0 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00175 0.00333 0.00363 0.00371 0.00440 Eigenvalues --- 0.00473 0.00699 0.00782 0.01294 0.01361 Eigenvalues --- 0.01536 0.01660 0.02010 0.02087 0.02117 Eigenvalues --- 0.02138 0.02145 0.02158 0.02166 0.02169 Eigenvalues --- 0.02173 0.02177 0.02181 0.02189 0.02191 Eigenvalues --- 0.02199 0.02202 0.02202 0.02204 0.02209 Eigenvalues --- 0.02211 0.02211 0.02212 0.02214 0.02216 Eigenvalues --- 0.02217 0.02218 0.02220 0.02225 0.02226 Eigenvalues --- 0.02233 0.02261 0.02277 0.02351 0.02371 Eigenvalues --- 0.02786 0.03754 0.04534 0.05327 0.05405 Eigenvalues --- 0.05511 0.05592 0.05697 0.06043 0.06605 Eigenvalues --- 0.09332 0.09976 0.10186 0.13105 0.13878 Eigenvalues --- 0.14892 0.15426 0.15704 0.15963 0.15988 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16014 0.16025 0.16039 0.16115 0.16206 Eigenvalues --- 0.16253 0.16610 0.17239 0.18240 0.19342 Eigenvalues --- 0.21267 0.21896 0.21995 0.22000 0.22001 Eigenvalues --- 0.22002 0.22016 0.22055 0.22222 0.22328 Eigenvalues --- 0.23458 0.23517 0.23586 0.23852 0.24047 Eigenvalues --- 0.25121 0.25248 0.26702 0.28603 0.29538 Eigenvalues --- 0.29672 0.30050 0.31269 0.32354 0.34136 Eigenvalues --- 0.34545 0.34635 0.34679 0.34809 0.34839 Eigenvalues --- 0.34913 0.35479 0.35486 0.35506 0.35532 Eigenvalues --- 0.35536 0.35538 0.35543 0.35544 0.35557 Eigenvalues --- 0.35563 0.35568 0.35580 0.35604 0.35831 Eigenvalues --- 0.35838 0.35861 0.36118 0.36184 0.36284 Eigenvalues --- 0.36607 0.42236 0.42301 0.42397 0.42436 Eigenvalues --- 0.42535 0.42770 0.43115 0.43799 0.45997 Eigenvalues --- 0.46137 0.46322 0.46515 0.46627 0.46685 Eigenvalues --- 0.46816 0.46951 0.46988 0.47061 0.47145 Eigenvalues --- 0.47264 0.47391 0.47413 0.47680 0.48190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.38188819D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.23023 -1.38413 0.15389 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054326 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19290 0.00002 0.00015 0.00001 0.00016 3.19306 R2 3.78483 0.00000 -0.00019 0.00009 -0.00011 3.78472 R3 3.50662 -0.00000 -0.00001 -0.00000 -0.00001 3.50660 R4 3.63386 -0.00001 0.00004 -0.00005 -0.00001 3.63385 R5 3.54268 -0.00000 0.00005 -0.00000 0.00005 3.54273 R6 2.75232 0.00001 -0.00008 0.00005 -0.00004 2.75228 R7 2.90961 -0.00000 0.00005 -0.00005 0.00000 2.90961 R8 2.89218 0.00000 -0.00000 0.00002 0.00001 2.89219 R9 2.88078 0.00000 0.00003 -0.00002 0.00002 2.88080 R10 2.87644 0.00000 0.00002 0.00000 0.00002 2.87646 R11 2.06008 -0.00000 0.00000 -0.00000 0.00000 2.06008 R12 2.07128 -0.00000 -0.00001 0.00000 -0.00000 2.07127 R13 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R14 2.06428 -0.00000 -0.00000 -0.00000 -0.00001 2.06428 R15 2.06270 -0.00000 0.00000 -0.00000 0.00000 2.06270 R16 2.05943 0.00000 0.00001 -0.00000 0.00001 2.05944 R17 2.06247 -0.00000 -0.00001 0.00000 -0.00000 2.06247 R18 2.64102 0.00001 -0.00007 0.00004 -0.00003 2.64099 R19 2.63379 -0.00001 0.00005 -0.00003 0.00002 2.63380 R20 2.62335 0.00000 0.00010 -0.00005 0.00005 2.62341 R21 2.04800 -0.00001 -0.00002 -0.00000 -0.00002 2.04798 R22 2.63099 0.00001 -0.00007 0.00004 -0.00002 2.63097 R23 2.04772 -0.00000 -0.00000 0.00000 -0.00000 2.04772 R24 2.61760 -0.00001 0.00007 -0.00004 0.00002 2.61762 R25 2.04343 0.00000 0.00000 0.00000 0.00000 2.04343 R26 2.62369 -0.00000 -0.00010 0.00004 -0.00006 2.62363 R27 3.63258 0.00000 0.00002 0.00000 0.00002 3.63261 R28 2.04001 0.00001 0.00002 -0.00000 0.00002 2.04003 R29 2.64153 0.00000 -0.00000 0.00000 -0.00000 2.64153 R30 2.63617 -0.00000 -0.00000 -0.00000 -0.00000 2.63616 R31 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 R32 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R33 2.62932 0.00000 0.00000 -0.00000 -0.00000 2.62932 R34 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04800 R35 2.62648 0.00000 0.00000 -0.00000 -0.00000 2.62648 R36 2.04745 0.00000 0.00000 0.00000 0.00000 2.04745 R37 2.63167 0.00000 0.00000 0.00000 0.00000 2.63167 R38 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R39 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R40 2.64180 -0.00000 -0.00001 0.00000 -0.00001 2.64179 R41 2.64577 -0.00000 -0.00000 -0.00000 -0.00001 2.64577 R42 2.63554 0.00000 0.00000 -0.00000 0.00000 2.63554 R43 2.04004 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R44 2.62385 0.00000 -0.00000 0.00000 0.00000 2.62385 R45 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R46 2.63064 0.00000 0.00000 -0.00000 0.00000 2.63065 R47 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R48 2.62512 -0.00000 0.00000 -0.00000 0.00000 2.62512 R49 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R50 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 R51 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R52 2.64682 0.00000 0.00000 0.00000 0.00000 2.64682 R53 2.63117 0.00000 0.00000 0.00000 0.00000 2.63117 R54 2.04300 0.00000 -0.00000 0.00001 0.00000 2.04300 R55 2.62422 -0.00000 0.00000 -0.00000 -0.00000 2.62422 R56 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R57 2.63026 0.00000 -0.00000 0.00000 0.00000 2.63026 R58 2.04765 -0.00000 -0.00000 0.00000 -0.00000 2.04765 R59 2.62487 -0.00000 0.00000 -0.00000 0.00000 2.62487 R60 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R61 2.04410 -0.00000 0.00001 -0.00001 -0.00000 2.04409 A1 1.29813 -0.00000 0.00001 -0.00002 -0.00001 1.29812 A2 2.04956 -0.00000 -0.00021 0.00004 -0.00018 2.04938 A3 1.53599 -0.00000 -0.00005 0.00001 -0.00004 1.53595 A4 2.27069 0.00000 0.00030 -0.00004 0.00026 2.27095 A5 1.69860 0.00000 0.00006 0.00004 0.00010 1.69870 A6 2.82837 -0.00000 -0.00007 -0.00001 -0.00008 2.82830 A7 1.64658 0.00001 -0.00003 0.00009 0.00006 1.64664 A8 1.63692 0.00000 0.00005 -0.00002 0.00003 1.63695 A9 1.95683 -0.00000 -0.00009 0.00001 -0.00007 1.95676 A10 1.64879 -0.00000 0.00002 -0.00011 -0.00009 1.64870 A11 1.78030 -0.00001 -0.00004 0.00001 -0.00004 1.78026 A12 1.69410 0.00000 -0.00001 0.00001 0.00000 1.69410 A13 1.88958 0.00000 0.00004 0.00001 0.00004 1.88963 A14 1.92031 0.00000 0.00005 -0.00001 0.00004 1.92035 A15 2.03782 -0.00000 -0.00001 -0.00002 -0.00003 2.03779 A16 1.98787 0.00001 0.00002 0.00002 0.00004 1.98790 A17 1.91781 -0.00001 -0.00006 -0.00001 -0.00008 1.91774 A18 1.50875 0.00001 0.00004 0.00001 0.00005 1.50880 A19 2.14926 -0.00000 -0.00007 0.00003 -0.00004 2.14922 A20 1.88625 -0.00000 0.00004 -0.00000 0.00004 1.88629 A21 2.07234 -0.00000 -0.00000 -0.00004 -0.00004 2.07230 A22 1.90907 -0.00000 0.00004 -0.00003 0.00001 1.90909 A23 1.90201 0.00000 -0.00002 0.00002 -0.00001 1.90200 A24 1.94194 0.00000 -0.00003 0.00001 -0.00002 1.94192 A25 1.97293 0.00000 -0.00001 0.00000 -0.00001 1.97292 A26 1.93711 0.00000 0.00001 0.00001 0.00002 1.93713 A27 1.87840 -0.00000 0.00000 -0.00001 -0.00000 1.87840 A28 1.86154 0.00000 0.00001 -0.00001 0.00001 1.86154 A29 1.86654 -0.00000 0.00001 -0.00000 0.00000 1.86654 A30 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A31 1.93780 -0.00000 -0.00000 0.00000 0.00000 1.93781 A32 1.93921 -0.00000 0.00000 -0.00001 -0.00001 1.93920 A33 1.89405 -0.00000 -0.00001 0.00000 -0.00001 1.89404 A34 1.88605 0.00000 -0.00000 0.00000 0.00000 1.88605 A35 1.89316 0.00000 0.00002 0.00000 0.00002 1.89318 A36 2.09304 0.00001 0.00007 -0.00002 0.00005 2.09310 A37 2.11685 -0.00001 -0.00008 0.00001 -0.00007 2.11678 A38 2.07314 0.00000 0.00000 0.00001 0.00001 2.07315 A39 2.10708 -0.00001 -0.00001 -0.00001 -0.00001 2.10706 A40 2.09356 0.00000 0.00007 -0.00003 0.00004 2.09360 A41 2.08252 0.00000 -0.00007 0.00004 -0.00002 2.08250 A42 2.10532 -0.00000 -0.00001 0.00001 -0.00001 2.10531 A43 2.09403 0.00000 -0.00005 0.00003 -0.00002 2.09401 A44 2.08383 -0.00000 0.00006 -0.00003 0.00003 2.08385 A45 2.06375 0.00000 0.00000 0.00000 0.00000 2.06376 A46 2.11102 0.00000 0.00009 -0.00003 0.00006 2.11108 A47 2.10841 -0.00001 -0.00010 0.00003 -0.00007 2.10834 A48 2.12751 0.00000 0.00001 -0.00000 0.00000 2.12751 A49 2.07971 0.00000 -0.00006 0.00003 -0.00003 2.07968 A50 2.07597 -0.00000 0.00006 -0.00003 0.00003 2.07599 A51 2.08956 0.00000 0.00001 -0.00000 0.00001 2.08957 A52 2.09028 -0.00001 -0.00010 0.00002 -0.00008 2.09020 A53 2.10333 0.00000 0.00009 -0.00002 0.00007 2.10340 A54 2.03937 -0.00000 -0.00000 -0.00000 -0.00000 2.03936 A55 2.17217 -0.00000 -0.00001 0.00001 0.00000 2.17217 A56 2.07134 0.00000 0.00001 -0.00000 0.00001 2.07134 A57 2.10757 -0.00000 -0.00001 0.00000 -0.00000 2.10756 A58 2.09047 0.00000 -0.00000 -0.00000 -0.00000 2.09047 A59 2.08501 0.00000 0.00001 -0.00000 0.00001 2.08502 A60 2.09750 -0.00000 0.00000 -0.00000 0.00000 2.09750 A61 2.08859 0.00000 -0.00000 0.00000 -0.00000 2.08859 A62 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09703 A63 2.08506 0.00000 0.00000 -0.00000 0.00000 2.08506 A64 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A65 2.09901 -0.00000 -0.00000 0.00000 -0.00000 2.09901 A66 2.10076 -0.00000 -0.00000 0.00000 -0.00000 2.10076 A67 2.09612 0.00000 0.00000 -0.00000 0.00000 2.09612 A68 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A69 2.10401 -0.00000 -0.00000 0.00000 -0.00000 2.10401 A70 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A71 2.07520 0.00000 0.00000 -0.00000 0.00000 2.07520 A72 2.17686 -0.00000 -0.00003 0.00001 -0.00001 2.17685 A73 2.05765 -0.00000 0.00003 -0.00002 0.00000 2.05766 A74 2.04854 0.00000 0.00000 0.00001 0.00001 2.04855 A75 2.11625 -0.00000 0.00000 -0.00001 -0.00000 2.11624 A76 2.09002 0.00000 0.00000 0.00000 0.00001 2.09002 A77 2.07690 0.00000 -0.00001 0.00001 -0.00000 2.07690 A78 2.10141 -0.00000 -0.00000 0.00000 -0.00000 2.10141 A79 2.08538 -0.00000 -0.00000 -0.00000 -0.00000 2.08538 A80 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A81 2.08031 0.00000 -0.00000 0.00000 0.00000 2.08031 A82 2.10216 -0.00000 0.00000 -0.00000 0.00000 2.10216 A83 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A84 2.09592 0.00000 0.00000 -0.00000 0.00000 2.09592 A85 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A86 2.09013 -0.00000 -0.00000 0.00000 -0.00000 2.09013 A87 2.12394 -0.00000 -0.00000 -0.00000 -0.00001 2.12393 A88 2.09274 0.00000 0.00000 -0.00000 0.00000 2.09274 A89 2.06651 0.00000 -0.00000 0.00001 0.00000 2.06651 A90 2.11514 -0.00000 0.00005 -0.00005 0.00000 2.11514 A91 2.10508 0.00000 -0.00005 0.00006 0.00001 2.10510 A92 2.05921 0.00000 -0.00001 0.00000 -0.00000 2.05920 A93 2.11123 0.00000 0.00000 0.00000 0.00001 2.11123 A94 2.09481 -0.00000 0.00000 -0.00001 -0.00001 2.09480 A95 2.07715 0.00000 -0.00001 0.00001 0.00000 2.07716 A96 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A97 2.08569 0.00000 -0.00000 0.00000 0.00000 2.08569 A98 2.09763 0.00000 -0.00000 0.00000 0.00000 2.09763 A99 2.08433 0.00000 -0.00000 -0.00000 -0.00000 2.08433 A100 2.10037 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1.24676 0.00000 0.00029 0.00021 0.00051 1.24727 D67 -1.87582 0.00000 0.00041 0.00022 0.00063 -1.87518 D68 -2.94536 -0.00000 0.00001 -0.00003 -0.00001 -2.94537 D69 -0.82937 -0.00000 -0.00001 -0.00003 -0.00004 -0.82940 D70 1.26778 -0.00000 0.00001 -0.00003 -0.00002 1.26776 D71 -1.09745 0.00000 0.00002 -0.00002 -0.00000 -1.09746 D72 1.01854 0.00000 -0.00000 -0.00003 -0.00003 1.01851 D73 3.11569 0.00000 0.00002 -0.00003 -0.00001 3.11567 D74 1.10289 0.00000 0.00005 -0.00007 -0.00003 1.10287 D75 -3.06430 -0.00000 0.00003 -0.00008 -0.00005 -3.06435 D76 -0.96715 -0.00000 0.00004 -0.00008 -0.00004 -0.96719 D77 -3.12516 0.00000 0.00009 0.00004 0.00013 -3.12504 D78 0.02428 0.00000 0.00011 0.00003 0.00014 0.02441 D79 -0.00211 -0.00000 -0.00003 0.00003 0.00000 -0.00211 D80 -3.13586 -0.00000 -0.00000 0.00001 0.00001 -3.13584 D81 3.12518 -0.00000 -0.00009 -0.00003 -0.00012 3.12506 D82 -0.02209 -0.00000 -0.00013 -0.00003 -0.00015 -0.02225 D83 0.00239 0.00000 0.00002 -0.00002 0.00000 0.00239 D84 3.13830 -0.00000 -0.00001 -0.00002 -0.00003 3.13827 D85 0.00090 -0.00000 0.00001 -0.00001 -0.00001 0.00090 D86 -3.13704 -0.00000 -0.00002 -0.00000 -0.00002 -3.13707 D87 3.13470 -0.00000 -0.00002 -0.00000 -0.00002 3.13468 D88 -0.00325 -0.00000 -0.00004 0.00001 -0.00003 -0.00328 D89 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00004 D90 -3.13905 -0.00000 -0.00005 -0.00000 -0.00005 -3.13910 D91 3.13800 0.00000 0.00004 -0.00002 0.00002 3.13802 D92 -0.00108 -0.00000 -0.00002 -0.00001 -0.00004 -0.00112 D93 0.00028 -0.00000 -0.00002 0.00002 -0.00000 0.00028 D94 -3.14076 0.00000 -0.00001 0.00002 0.00001 -3.14074 D95 3.13937 0.00000 0.00005 0.00001 0.00006 3.13943 D96 -0.00167 0.00000 0.00006 0.00002 0.00007 -0.00160 D97 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D98 -3.13738 0.00000 0.00003 -0.00001 0.00003 -3.13735 D99 3.13952 -0.00000 -0.00001 -0.00001 -0.00002 3.13951 D100 0.00366 -0.00000 0.00003 -0.00001 0.00001 0.00367 D101 -3.10282 -0.00000 -0.00004 -0.00001 -0.00004 -3.10286 D102 0.05671 -0.00000 -0.00003 -0.00002 -0.00005 0.05666 D103 0.01300 0.00000 -0.00003 0.00006 0.00003 0.01303 D104 -3.11065 0.00000 -0.00003 0.00004 0.00001 -3.11064 D105 3.11296 -0.00000 0.00002 0.00002 0.00004 3.11300 D106 -0.05044 0.00000 0.00003 0.00002 0.00005 -0.05039 D107 -0.00075 -0.00000 0.00002 -0.00005 -0.00004 -0.00079 D108 3.11904 -0.00000 0.00003 -0.00005 -0.00002 3.11901 D109 -0.01294 -0.00000 0.00003 -0.00003 -0.00000 -0.01294 D110 3.14070 -0.00000 0.00001 -0.00002 -0.00001 3.14069 D111 3.11077 0.00000 0.00002 -0.00001 0.00001 3.11078 D112 -0.01878 -0.00000 0.00001 -0.00000 0.00001 -0.01877 D113 0.00042 -0.00000 -0.00000 -0.00001 -0.00001 0.00040 D114 -3.13328 -0.00000 -0.00001 0.00001 -0.00000 -3.13328 D115 3.12991 -0.00000 0.00001 -0.00002 -0.00001 3.12990 D116 -0.00379 0.00000 0.00000 -0.00000 0.00000 -0.00379 D117 0.01179 0.00000 -0.00001 0.00002 0.00000 0.01179 D118 -3.12719 0.00000 -0.00001 0.00002 0.00001 -3.12718 D119 -3.13770 -0.00000 -0.00000 -0.00000 -0.00001 -3.13771 D120 0.00651 -0.00000 -0.00000 0.00000 -0.00000 0.00650 D121 -0.01166 0.00000 0.00001 0.00002 0.00002 -0.01163 D122 -3.13180 0.00000 -0.00001 0.00002 0.00001 -3.13179 D123 3.12734 0.00000 0.00001 0.00001 0.00002 3.12735 D124 0.00720 -0.00000 -0.00000 0.00001 0.00001 0.00720 D125 3.12414 -0.00000 -0.00003 -0.00000 -0.00003 3.12411 D126 -0.02375 -0.00000 -0.00004 -0.00001 -0.00005 -0.02379 D127 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00003 D128 3.13531 -0.00000 -0.00001 0.00002 0.00000 3.13531 D129 -3.12613 0.00000 0.00002 0.00000 0.00002 -3.12611 D130 0.01543 0.00000 0.00001 0.00003 0.00004 0.01547 D131 -0.00078 -0.00000 -0.00000 -0.00002 -0.00002 -0.00080 D132 3.14079 0.00000 -0.00001 0.00000 -0.00001 3.14078 D133 0.00070 -0.00000 0.00001 -0.00001 -0.00000 0.00069 D134 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D135 -3.13465 0.00000 0.00002 -0.00001 0.00001 -3.13464 D136 0.00528 0.00000 0.00001 0.00000 0.00001 0.00529 D137 -0.00064 0.00000 -0.00001 0.00000 -0.00000 -0.00064 D138 3.13917 0.00000 -0.00002 0.00001 -0.00001 3.13916 D139 -3.14055 0.00000 0.00000 -0.00001 -0.00000 -3.14056 D140 -0.00075 -0.00000 -0.00001 0.00000 -0.00001 -0.00075 D141 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D142 3.14002 -0.00000 0.00000 -0.00000 0.00000 3.14002 D143 -3.13992 -0.00000 0.00001 -0.00001 -0.00000 -3.13993 D144 0.00021 0.00000 0.00002 -0.00001 0.00001 0.00022 D145 0.00084 0.00000 0.00001 0.00001 0.00002 0.00086 D146 -3.14072 -0.00000 0.00002 -0.00001 0.00001 -3.14072 D147 -3.13930 0.00000 0.00000 0.00001 0.00001 -3.13928 D148 0.00232 -0.00000 0.00001 -0.00001 -0.00000 0.00232 D149 3.06105 0.00000 -0.00002 0.00005 0.00003 3.06108 D150 -0.07995 0.00000 -0.00003 0.00007 0.00004 -0.07991 D151 0.01192 -0.00000 0.00006 -0.00011 -0.00005 0.01187 D152 -3.12909 -0.00000 0.00005 -0.00010 -0.00005 -3.12913 D153 -3.09494 0.00000 0.00003 -0.00005 -0.00003 -3.09497 D154 0.03826 0.00000 0.00005 -0.00005 -0.00000 0.03826 D155 -0.04525 0.00000 -0.00005 0.00011 0.00006 -0.04520 D156 3.08795 0.00000 -0.00003 0.00011 0.00008 3.08803 D157 0.02336 0.00000 -0.00003 0.00005 0.00001 0.02337 D158 -3.12541 0.00000 -0.00002 0.00003 0.00001 -3.12540 D159 -3.11882 0.00000 -0.00002 0.00003 0.00001 -3.11881 D160 0.01560 0.00000 -0.00002 0.00002 0.00000 0.01560 D161 -0.02578 0.00000 -0.00001 0.00003 0.00002 -0.02575 D162 3.12661 -0.00000 0.00001 -0.00001 -0.00001 3.12660 D163 3.12304 0.00000 -0.00002 0.00004 0.00003 3.12307 D164 -0.00775 0.00000 -0.00000 0.00000 -0.00000 -0.00776 D165 -0.00719 -0.00000 0.00002 -0.00004 -0.00002 -0.00721 D166 -3.13177 -0.00000 0.00002 -0.00004 -0.00003 -3.13180 D167 3.12362 0.00000 0.00000 0.00001 0.00001 3.12363 D168 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D169 0.04343 -0.00000 0.00001 -0.00003 -0.00002 0.04341 D170 -3.08992 -0.00000 -0.00001 -0.00003 -0.00004 -3.08997 D171 -3.11510 -0.00000 0.00001 -0.00003 -0.00001 -3.11511 D172 0.03473 -0.00000 -0.00001 -0.00002 -0.00003 0.03470 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003914 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-1.167605D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224152 -0.132423 0.015700 2 8 0 -0.049497 -0.348175 -1.073489 3 6 0 -0.527855 -1.677780 -0.720567 4 6 0 0.428656 -1.915353 0.462361 5 6 0 1.240035 -3.202677 0.500213 6 1 0 0.588415 -4.081414 0.567921 7 1 0 1.877494 -3.331101 -0.374732 8 1 0 1.892438 -3.228383 1.375985 9 1 0 -0.121494 -1.815418 1.398188 10 6 0 -0.356558 -2.588267 -1.938779 11 1 0 -0.953618 -2.205079 -2.768318 12 1 0 0.686227 -2.629294 -2.252775 13 1 0 -0.692282 -3.603644 -1.720895 14 6 0 -1.998199 -1.615143 -0.322916 15 6 0 -2.609555 -2.726201 0.264407 16 6 0 -3.952398 -2.694130 0.615082 17 6 0 -4.717836 -1.553674 0.387441 18 6 0 -4.103727 -0.457734 -0.196105 19 6 0 -2.762215 -0.472481 -0.553435 20 1 0 -2.305225 0.395882 -1.003447 21 35 0 -5.135650 1.131219 -0.521031 22 1 0 -5.763635 -1.522043 0.660556 23 1 0 -4.413101 -3.561117 1.073655 24 1 0 -2.032032 -3.622769 0.457121 25 6 0 2.899821 -0.742671 -0.497169 26 6 0 3.108751 -0.938676 -1.865335 27 6 0 4.318137 -1.437283 -2.335450 28 6 0 5.345627 -1.734125 -1.445461 29 6 0 5.152082 -1.528450 -0.084583 30 6 0 3.935497 -1.042623 0.387943 31 1 0 3.813755 -0.882659 1.450985 32 1 0 5.950141 -1.743554 0.616565 33 1 0 6.291563 -2.115564 -1.810974 34 1 0 4.460811 -1.583145 -3.399827 35 1 0 2.326565 -0.684313 -2.571100 36 6 0 1.487685 1.614972 -0.742516 37 6 0 0.569197 2.272407 -1.566226 38 6 0 0.826537 3.550766 -2.060866 39 6 0 2.011012 4.201867 -1.743112 40 6 0 2.938195 3.563446 -0.924192 41 6 0 2.674695 2.290480 -0.434423 42 1 0 3.415181 1.819253 0.201439 43 1 0 3.868736 4.056786 -0.667364 44 1 0 2.212702 5.194386 -2.128947 45 1 0 0.094381 4.033706 -2.698212 46 1 0 -0.356152 1.784546 -1.832922 47 6 0 1.207574 0.478547 1.788003 48 6 0 0.696077 1.736792 2.114704 49 6 0 0.598232 2.147914 3.441377 50 6 0 1.035988 1.319168 4.466062 51 6 0 1.545099 0.060998 4.157642 52 6 0 1.605060 -0.361604 2.835828 53 1 0 1.959920 -1.362206 2.628661 54 1 0 1.881728 -0.599275 4.948447 55 1 0 0.972870 1.644268 5.497784 56 1 0 0.183789 3.122988 3.668683 57 1 0 0.368570 2.407338 1.332461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670390 0.0813126 0.0760965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3765.0097659439 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.89D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000114 0.000009 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805876 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002667 -0.000000265 -0.000011664 2 8 -0.000015571 -0.000001772 0.000009887 3 6 0.000013380 0.000008006 -0.000011480 4 6 0.000000163 -0.000002358 0.000010436 5 6 -0.000000700 0.000000252 -0.000004248 6 1 0.000000022 -0.000000447 -0.000000413 7 1 0.000000113 0.000000295 -0.000000594 8 1 -0.000000877 0.000000221 -0.000000765 9 1 -0.000000152 0.000001199 -0.000002831 10 6 -0.000002095 -0.000004053 0.000004529 11 1 0.000000551 -0.000000965 -0.000000431 12 1 -0.000000641 -0.000000505 0.000000186 13 1 0.000000715 0.000001431 -0.000000956 14 6 -0.000018922 0.000003078 -0.000000445 15 6 0.000020436 0.000014969 0.000009974 16 6 0.000005021 -0.000021279 -0.000012214 17 6 -0.000022528 0.000003740 0.000001418 18 6 0.000018019 0.000013147 0.000012271 19 6 0.000003137 -0.000019775 -0.000007795 20 1 -0.000000062 0.000001051 0.000000592 21 35 -0.000001872 -0.000001790 -0.000000673 22 1 0.000002257 -0.000001653 0.000001029 23 1 -0.000000909 0.000002126 0.000001712 24 1 -0.000003656 -0.000002051 -0.000001776 25 6 0.000002700 0.000002179 -0.000001632 26 6 0.000000632 -0.000000376 0.000000981 27 6 -0.000000466 0.000000365 -0.000000844 28 6 -0.000000061 0.000000727 -0.000001092 29 6 -0.000000120 -0.000000262 -0.000000616 30 6 0.000000258 0.000000659 0.000000658 31 1 0.000000130 0.000000863 -0.000000289 32 1 -0.000000220 0.000000729 -0.000000589 33 1 0.000000056 0.000000446 -0.000000904 34 1 -0.000000057 0.000000019 -0.000000939 35 1 0.000000121 0.000000020 -0.000000396 36 6 0.000000483 -0.000002990 0.000002713 37 6 0.000000254 -0.000000769 -0.000000018 38 6 0.000000078 0.000000473 0.000000293 39 6 0.000000098 0.000000072 0.000000162 40 6 -0.000000123 0.000000842 0.000000375 41 6 -0.000000158 -0.000000563 -0.000000268 42 1 -0.000000914 0.000000354 0.000000635 43 1 -0.000000030 0.000000392 0.000000140 44 1 0.000000043 0.000000011 0.000000278 45 1 0.000000116 -0.000000299 0.000000364 46 1 0.000000816 -0.000000726 0.000000340 47 6 0.000001688 -0.000002008 -0.000002735 48 6 0.000000184 0.000002605 0.000001981 49 6 -0.000000000 0.000000048 0.000000551 50 6 -0.000000480 0.000000162 0.000000051 51 6 -0.000000008 0.000000674 0.000000208 52 6 -0.000000085 0.000001921 0.000002475 53 1 0.000001216 -0.000001021 0.000000723 54 1 -0.000000281 0.000000633 0.000000208 55 1 0.000000033 0.000000789 0.000000866 56 1 -0.000000234 0.000000349 0.000000766 57 1 0.000001171 0.000001084 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022528 RMS 0.000005164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013149 RMS 0.000002317 Search for a local minimum. Step number 13 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 6.44D-08 DEPred=-1.17D-08 R=-5.52D+00 Trust test=-5.52D+00 RLast= 2.08D-03 DXMaxT set to 9.80D-02 ITU= -1 -1 0 0 0 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00171 0.00227 0.00347 0.00368 0.00441 Eigenvalues --- 0.00472 0.00694 0.00778 0.01277 0.01373 Eigenvalues --- 0.01528 0.01643 0.01971 0.02058 0.02122 Eigenvalues --- 0.02144 0.02145 0.02158 0.02168 0.02173 Eigenvalues --- 0.02174 0.02178 0.02180 0.02190 0.02192 Eigenvalues --- 0.02199 0.02202 0.02203 0.02206 0.02209 Eigenvalues --- 0.02211 0.02211 0.02213 0.02214 0.02215 Eigenvalues --- 0.02217 0.02218 0.02221 0.02225 0.02225 Eigenvalues --- 0.02234 0.02249 0.02279 0.02342 0.02396 Eigenvalues --- 0.02722 0.03771 0.04536 0.05332 0.05474 Eigenvalues --- 0.05513 0.05592 0.05697 0.06487 0.06741 Eigenvalues --- 0.09266 0.09925 0.10352 0.13160 0.14412 Eigenvalues --- 0.14991 0.15487 0.15772 0.15906 0.15985 Eigenvalues --- 0.15991 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16022 0.16026 0.16104 0.16155 Eigenvalues --- 0.16605 0.16847 0.17270 0.18700 0.19445 Eigenvalues --- 0.21274 0.21949 0.21995 0.22000 0.22001 Eigenvalues --- 0.22003 0.22025 0.22057 0.22248 0.22983 Eigenvalues --- 0.23481 0.23513 0.23588 0.23872 0.24049 Eigenvalues --- 0.24953 0.25818 0.26704 0.28661 0.29618 Eigenvalues --- 0.29963 0.30264 0.31668 0.32582 0.34134 Eigenvalues --- 0.34211 0.34552 0.34635 0.34695 0.34813 Eigenvalues --- 0.34846 0.34928 0.35480 0.35506 0.35532 Eigenvalues --- 0.35536 0.35538 0.35543 0.35544 0.35557 Eigenvalues --- 0.35559 0.35568 0.35580 0.35609 0.35831 Eigenvalues --- 0.35854 0.35881 0.35943 0.36180 0.36335 Eigenvalues --- 0.36726 0.40267 0.42267 0.42308 0.42397 Eigenvalues --- 0.42462 0.42756 0.42824 0.43126 0.46006 Eigenvalues --- 0.46156 0.46359 0.46419 0.46570 0.46662 Eigenvalues --- 0.46788 0.46987 0.47048 0.47144 0.47258 Eigenvalues --- 0.47293 0.47413 0.47428 0.47733 0.49056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.67430795D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72418 -0.72418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043494 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19306 0.00001 0.00012 -0.00002 0.00009 3.19315 R2 3.78472 -0.00000 -0.00008 0.00001 -0.00007 3.78465 R3 3.50660 -0.00000 -0.00001 -0.00000 -0.00001 3.50659 R4 3.63385 -0.00000 -0.00001 0.00000 -0.00000 3.63384 R5 3.54273 0.00000 0.00004 -0.00001 0.00002 3.54275 R6 2.75228 0.00001 -0.00003 0.00004 0.00001 2.75229 R7 2.90961 -0.00000 0.00000 -0.00002 -0.00002 2.90959 R8 2.89219 0.00000 0.00001 0.00001 0.00001 2.89220 R9 2.88080 -0.00000 0.00001 -0.00001 0.00000 2.88081 R10 2.87646 0.00000 0.00002 -0.00001 0.00001 2.87648 R11 2.06008 0.00000 0.00000 0.00000 0.00000 2.06009 R12 2.07127 -0.00000 -0.00000 0.00000 -0.00000 2.07127 R13 2.06004 -0.00000 -0.00000 0.00000 -0.00000 2.06004 R14 2.06428 0.00000 -0.00000 0.00000 -0.00000 2.06427 R15 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 R16 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R17 2.06247 0.00000 -0.00000 0.00000 -0.00000 2.06246 R18 2.64099 0.00001 -0.00002 0.00003 0.00001 2.64100 R19 2.63380 -0.00001 0.00001 -0.00003 -0.00002 2.63379 R20 2.62341 -0.00001 0.00004 -0.00003 0.00000 2.62341 R21 2.04798 -0.00000 -0.00001 0.00000 -0.00001 2.04797 R22 2.63097 0.00001 -0.00002 0.00003 0.00001 2.63098 R23 2.04772 -0.00000 -0.00000 0.00000 -0.00000 2.04772 R24 2.61762 -0.00001 0.00002 -0.00003 -0.00001 2.61761 R25 2.04343 0.00000 0.00000 -0.00000 0.00000 2.04343 R26 2.62363 0.00001 -0.00004 0.00003 -0.00001 2.62362 R27 3.63261 0.00000 0.00002 -0.00000 0.00001 3.63262 R28 2.04003 -0.00000 0.00001 -0.00000 0.00001 2.04004 R29 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R30 2.63616 -0.00000 -0.00000 -0.00000 -0.00000 2.63616 R31 2.62681 -0.00000 0.00000 -0.00000 0.00000 2.62681 R32 2.04808 0.00000 -0.00000 0.00000 -0.00000 2.04808 R33 2.62932 0.00000 -0.00000 0.00000 0.00000 2.62932 R34 2.04800 0.00000 -0.00000 0.00000 -0.00000 2.04800 R35 2.62648 -0.00000 -0.00000 -0.00000 -0.00000 2.62648 R36 2.04745 0.00000 0.00000 -0.00000 0.00000 2.04745 R37 2.63167 0.00000 0.00000 0.00000 0.00000 2.63167 R38 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R39 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R40 2.64179 -0.00000 -0.00000 0.00000 -0.00000 2.64179 R41 2.64577 0.00000 -0.00000 0.00000 -0.00000 2.64577 R42 2.63554 -0.00000 0.00000 -0.00000 0.00000 2.63554 R43 2.04003 0.00000 -0.00000 0.00000 -0.00000 2.04003 R44 2.62385 -0.00000 0.00000 -0.00000 -0.00000 2.62385 R45 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R46 2.63065 0.00000 0.00000 -0.00000 0.00000 2.63065 R47 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R48 2.62512 0.00000 0.00000 0.00000 0.00000 2.62512 R49 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R50 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R51 2.63990 0.00000 -0.00000 0.00000 0.00000 2.63990 R52 2.64682 -0.00000 0.00000 -0.00000 0.00000 2.64682 R53 2.63117 0.00000 0.00000 -0.00000 0.00000 2.63117 R54 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 R55 2.62422 0.00000 -0.00000 0.00000 -0.00000 2.62422 R56 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 R57 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R58 2.04765 0.00000 -0.00000 0.00000 0.00000 2.04765 R59 2.62487 -0.00000 0.00000 -0.00000 -0.00000 2.62487 R60 2.04811 0.00000 -0.00000 0.00000 -0.00000 2.04811 R61 2.04409 0.00000 -0.00000 0.00001 0.00000 2.04410 A1 1.29812 0.00000 -0.00001 0.00001 0.00000 1.29813 A2 2.04938 0.00000 -0.00013 0.00005 -0.00008 2.04931 A3 1.53595 -0.00000 -0.00003 -0.00001 -0.00003 1.53592 A4 2.27095 -0.00000 0.00019 -0.00008 0.00011 2.27106 A5 1.69870 -0.00000 0.00007 -0.00005 0.00002 1.69872 A6 2.82830 -0.00000 -0.00006 0.00002 -0.00004 2.82826 A7 1.64664 -0.00001 0.00004 -0.00007 -0.00002 1.64662 A8 1.63695 0.00000 0.00002 0.00001 0.00003 1.63698 A9 1.95676 -0.00000 -0.00005 0.00002 -0.00004 1.95672 A10 1.64870 0.00001 -0.00006 0.00009 0.00002 1.64872 A11 1.78026 -0.00001 -0.00003 -0.00001 -0.00004 1.78022 A12 1.69410 0.00000 0.00000 0.00001 0.00001 1.69411 A13 1.88963 -0.00000 0.00003 -0.00002 0.00001 1.88964 A14 1.92035 0.00000 0.00003 -0.00002 0.00001 1.92037 A15 2.03779 0.00000 -0.00002 0.00001 -0.00001 2.03778 A16 1.98790 0.00000 0.00003 0.00002 0.00005 1.98795 A17 1.91774 -0.00000 -0.00005 -0.00001 -0.00007 1.91767 A18 1.50880 0.00000 0.00004 -0.00001 0.00003 1.50883 A19 2.14922 -0.00000 -0.00003 -0.00002 -0.00005 2.14917 A20 1.88629 0.00000 0.00003 -0.00003 0.00000 1.88629 A21 2.07230 0.00000 -0.00003 0.00004 0.00001 2.07231 A22 1.90909 -0.00000 0.00001 0.00002 0.00003 1.90911 A23 1.90200 0.00000 -0.00000 -0.00000 -0.00001 1.90200 A24 1.94192 0.00000 -0.00001 0.00001 -0.00000 1.94192 A25 1.97292 -0.00000 -0.00000 -0.00000 -0.00000 1.97292 A26 1.93713 -0.00000 0.00001 -0.00001 0.00000 1.93713 A27 1.87840 -0.00000 -0.00000 0.00000 -0.00000 1.87839 A28 1.86154 0.00000 0.00000 0.00000 0.00001 1.86155 A29 1.86654 0.00000 0.00000 -0.00000 0.00000 1.86654 A30 1.91224 0.00000 0.00000 0.00000 0.00000 1.91225 A31 1.93781 0.00000 0.00000 0.00000 0.00000 1.93781 A32 1.93920 -0.00000 -0.00001 -0.00001 -0.00002 1.93918 A33 1.89404 -0.00000 -0.00001 0.00000 -0.00001 1.89403 A34 1.88605 0.00000 0.00000 0.00000 0.00000 1.88605 A35 1.89318 0.00000 0.00001 0.00000 0.00002 1.89320 A36 2.09310 0.00000 0.00004 -0.00002 0.00002 2.09312 A37 2.11678 -0.00000 -0.00005 0.00001 -0.00003 2.11675 A38 2.07315 0.00000 0.00001 0.00000 0.00001 2.07316 A39 2.10706 -0.00000 -0.00001 -0.00000 -0.00001 2.10705 A40 2.09360 -0.00000 0.00003 -0.00003 -0.00000 2.09360 A41 2.08250 0.00001 -0.00002 0.00003 0.00001 2.08251 A42 2.10531 0.00000 -0.00001 0.00000 -0.00000 2.10531 A43 2.09401 0.00000 -0.00001 0.00002 0.00001 2.09402 A44 2.08385 -0.00000 0.00002 -0.00003 -0.00001 2.08385 A45 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 A46 2.11108 -0.00000 0.00005 -0.00003 0.00002 2.11110 A47 2.10834 0.00000 -0.00005 0.00003 -0.00002 2.10832 A48 2.12751 -0.00000 0.00000 -0.00000 -0.00000 2.12751 A49 2.07968 0.00000 -0.00002 0.00002 0.00000 2.07968 A50 2.07599 -0.00000 0.00002 -0.00002 -0.00000 2.07599 A51 2.08957 0.00000 0.00000 -0.00000 0.00000 2.08957 A52 2.09020 0.00000 -0.00006 0.00002 -0.00003 2.09017 A53 2.10340 -0.00000 0.00005 -0.00002 0.00003 2.10343 A54 2.03936 -0.00000 -0.00000 -0.00001 -0.00001 2.03935 A55 2.17217 0.00000 0.00000 0.00000 0.00001 2.17217 A56 2.07134 0.00000 0.00000 -0.00000 0.00000 2.07135 A57 2.10756 -0.00000 -0.00000 0.00000 -0.00000 2.10756 A58 2.09047 0.00000 -0.00000 0.00000 -0.00000 2.09046 A59 2.08502 0.00000 0.00000 -0.00000 0.00000 2.08502 A60 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A61 2.08859 0.00000 -0.00000 0.00000 -0.00000 2.08859 A62 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A63 2.08506 0.00000 0.00000 -0.00000 0.00000 2.08506 A64 2.09908 -0.00000 -0.00000 0.00000 -0.00000 2.09908 A65 2.09901 -0.00000 -0.00000 0.00000 -0.00000 2.09901 A66 2.10076 -0.00000 -0.00000 0.00000 -0.00000 2.10076 A67 2.09612 0.00000 0.00000 -0.00000 0.00000 2.09612 A68 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A69 2.10401 -0.00000 -0.00000 0.00000 -0.00000 2.10400 A70 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A71 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.17685 -0.00000 -0.00001 -0.00001 -0.00002 2.17683 A73 2.05766 0.00000 0.00000 0.00002 0.00002 2.05768 A74 2.04855 0.00000 0.00001 -0.00000 0.00000 2.04856 A75 2.11624 0.00000 -0.00000 0.00000 0.00000 2.11625 A76 2.09002 -0.00000 0.00001 -0.00001 -0.00000 2.09002 A77 2.07690 0.00000 -0.00000 0.00000 0.00000 2.07690 A78 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A79 2.08538 0.00000 -0.00000 0.00000 -0.00000 2.08538 A80 2.09639 0.00000 0.00000 -0.00000 0.00000 2.09639 A81 2.08031 0.00000 0.00000 -0.00000 -0.00000 2.08031 A82 2.10216 -0.00000 0.00000 -0.00000 0.00000 2.10216 A83 2.10071 -0.00000 -0.00000 0.00000 -0.00000 2.10071 A84 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A85 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A86 2.09013 -0.00000 -0.00000 -0.00000 -0.00000 2.09013 A87 2.12393 -0.00000 -0.00000 0.00000 -0.00000 2.12393 A88 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A89 2.06651 -0.00000 0.00000 -0.00000 0.00000 2.06651 A90 2.11514 0.00001 0.00000 0.00002 0.00002 2.11516 A91 2.10510 -0.00001 0.00001 -0.00003 -0.00002 2.10507 A92 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 A93 2.11123 -0.00000 0.00000 -0.00000 0.00000 2.11123 A94 2.09480 0.00000 -0.00001 0.00001 0.00000 2.09480 A95 2.07716 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A96 2.09984 0.00000 -0.00000 0.00000 0.00000 2.09984 A97 2.08569 -0.00000 0.00000 -0.00000 -0.00000 2.08569 A98 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A99 2.08433 0.00000 -0.00000 -0.00000 -0.00000 2.08433 A100 2.10037 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0.05666 0.00000 -0.00004 0.00002 -0.00001 0.05664 D103 0.01303 -0.00000 0.00002 -0.00003 -0.00001 0.01302 D104 -3.11064 -0.00000 0.00001 -0.00001 -0.00000 -3.11064 D105 3.11300 -0.00000 0.00003 -0.00002 0.00001 3.11301 D106 -0.05039 0.00000 0.00004 -0.00002 0.00001 -0.05037 D107 -0.00079 0.00000 -0.00003 0.00002 -0.00000 -0.00079 D108 3.11901 0.00000 -0.00002 0.00002 0.00000 3.11902 D109 -0.01294 0.00000 -0.00000 0.00002 0.00001 -0.01292 D110 3.14069 0.00000 -0.00000 0.00001 0.00001 3.14070 D111 3.11078 0.00000 0.00001 0.00000 0.00001 3.11079 D112 -0.01877 -0.00000 0.00000 -0.00000 0.00000 -0.01877 D113 0.00040 -0.00000 -0.00001 0.00000 -0.00001 0.00040 D114 -3.13328 -0.00000 -0.00000 -0.00001 -0.00001 -3.13329 D115 3.12990 0.00000 -0.00001 0.00001 0.00000 3.12990 D116 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D117 0.01179 -0.00000 0.00000 -0.00001 -0.00000 0.01179 D118 -3.12718 -0.00000 0.00000 -0.00001 -0.00000 -3.12718 D119 -3.13771 0.00000 -0.00001 0.00000 -0.00000 -3.13771 D120 0.00650 0.00000 -0.00000 0.00000 -0.00000 0.00650 D121 -0.01163 0.00000 0.00002 -0.00001 0.00001 -0.01162 D122 -3.13179 -0.00000 0.00001 -0.00000 0.00000 -3.13178 D123 3.12735 -0.00000 0.00001 -0.00001 0.00001 3.12736 D124 0.00720 -0.00000 0.00000 -0.00000 -0.00000 0.00720 D125 3.12411 -0.00000 -0.00002 -0.00003 -0.00005 3.12405 D126 -0.02379 -0.00000 -0.00003 -0.00002 -0.00005 -0.02384 D127 0.00003 -0.00000 0.00001 -0.00003 -0.00001 0.00001 D128 3.13531 -0.00000 0.00000 -0.00001 -0.00001 3.13530 D129 -3.12611 0.00000 0.00002 0.00003 0.00005 -3.12606 D130 0.01547 0.00000 0.00003 0.00001 0.00004 0.01551 D131 -0.00080 0.00000 -0.00002 0.00003 0.00001 -0.00079 D132 3.14078 0.00000 -0.00001 0.00001 0.00000 3.14078 D133 0.00069 0.00000 -0.00000 0.00001 0.00001 0.00070 D134 3.14062 0.00000 -0.00000 0.00001 0.00001 3.14063 D135 -3.13464 -0.00000 0.00001 -0.00000 0.00000 -3.13463 D136 0.00529 -0.00000 0.00001 -0.00001 0.00000 0.00529 D137 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D138 3.13916 -0.00000 -0.00000 -0.00000 -0.00001 3.13915 D139 -3.14056 0.00000 -0.00000 0.00001 0.00000 -3.14055 D140 -0.00075 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D141 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D142 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D143 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13992 D144 0.00022 0.00000 0.00000 0.00000 0.00001 0.00022 D145 0.00086 -0.00000 0.00001 -0.00001 -0.00000 0.00086 D146 -3.14072 0.00000 0.00000 0.00000 0.00001 -3.14071 D147 -3.13928 -0.00000 0.00001 -0.00001 -0.00000 -3.13929 D148 0.00232 0.00000 -0.00000 0.00001 0.00001 0.00233 D149 3.06108 -0.00000 0.00002 -0.00004 -0.00002 3.06106 D150 -0.07991 -0.00000 0.00003 -0.00005 -0.00002 -0.07994 D151 0.01187 0.00000 -0.00004 0.00008 0.00004 0.01191 D152 -3.12913 0.00000 -0.00003 0.00007 0.00004 -3.12909 D153 -3.09497 -0.00000 -0.00002 0.00004 0.00002 -3.09495 D154 0.03826 0.00000 -0.00000 0.00004 0.00003 0.03829 D155 -0.04520 -0.00000 0.00004 -0.00008 -0.00004 -0.04523 D156 3.08803 -0.00000 0.00006 -0.00008 -0.00002 3.08801 D157 0.02337 -0.00000 0.00001 -0.00003 -0.00002 0.02335 D158 -3.12540 -0.00000 0.00001 -0.00002 -0.00002 -3.12542 D159 -3.11881 -0.00000 0.00001 -0.00002 -0.00001 -3.11882 D160 0.01560 -0.00000 0.00000 -0.00001 -0.00001 0.01559 D161 -0.02575 -0.00000 0.00002 -0.00002 -0.00001 -0.02576 D162 3.12660 0.00000 -0.00000 0.00001 0.00001 3.12661 D163 3.12307 -0.00000 0.00002 -0.00003 -0.00001 3.12306 D164 -0.00776 0.00000 -0.00000 0.00000 0.00000 -0.00775 D165 -0.00721 0.00000 -0.00001 0.00003 0.00001 -0.00719 D166 -3.13180 0.00000 -0.00002 0.00003 0.00001 -3.13178 D167 3.12363 -0.00000 0.00001 -0.00001 -0.00000 3.12363 D168 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D169 0.04341 0.00000 -0.00002 0.00003 0.00001 0.04342 D170 -3.08997 0.00000 -0.00003 0.00003 -0.00000 -3.08997 D171 -3.11511 0.00000 -0.00001 0.00002 0.00001 -3.11510 D172 0.03470 0.00000 -0.00002 0.00002 -0.00000 0.03470 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003564 0.001800 NO RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-6.918746D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224238 -0.132385 0.015664 2 8 0 -0.049732 -0.347639 -1.073325 3 6 0 -0.528080 -1.677338 -0.720724 4 6 0 0.428749 -1.915401 0.461838 5 6 0 1.240117 -3.202759 0.498971 6 1 0 0.588499 -4.081506 0.566556 7 1 0 1.877299 -3.330875 -0.376220 8 1 0 1.892794 -3.228796 1.374528 9 1 0 -0.121108 -1.815801 1.397874 10 6 0 -0.357208 -2.587435 -1.939295 11 1 0 -0.954526 -2.203962 -2.768516 12 1 0 0.685474 -2.628391 -2.253650 13 1 0 -0.692903 -3.602866 -1.721616 14 6 0 -1.998331 -1.614770 -0.322706 15 6 0 -2.609457 -2.725766 0.264990 16 6 0 -3.952260 -2.693770 0.615838 17 6 0 -4.717869 -1.553459 0.388009 18 6 0 -4.103981 -0.457600 -0.195907 19 6 0 -2.762522 -0.472276 -0.553424 20 1 0 -2.305668 0.396020 -1.003717 21 35 0 -5.136138 1.131159 -0.521079 22 1 0 -5.763645 -1.521875 0.661221 23 1 0 -4.412803 -3.560693 1.074690 24 1 0 -2.031788 -3.622198 0.457856 25 6 0 2.899693 -0.742528 -0.498009 26 6 0 3.108149 -0.937969 -1.866328 27 6 0 4.317352 -1.436437 -2.337059 28 6 0 5.345122 -1.733719 -1.447539 29 6 0 5.152044 -1.528613 -0.086509 30 6 0 3.935646 -1.042911 0.386630 31 1 0 3.814269 -0.883392 1.449781 32 1 0 5.950323 -1.744064 0.614280 33 1 0 6.290913 -2.115058 -1.813530 34 1 0 4.459664 -1.581855 -3.401546 35 1 0 2.325738 -0.683267 -2.571721 36 6 0 1.487576 1.615320 -0.741901 37 6 0 0.568776 2.273145 -1.564947 38 6 0 0.825941 3.551728 -2.059102 39 6 0 2.010555 4.202660 -1.741521 40 6 0 2.938052 3.563842 -0.923266 41 6 0 2.674725 2.290657 -0.433974 42 1 0 3.415452 1.819128 0.201382 43 1 0 3.868705 4.057047 -0.666583 44 1 0 2.212113 5.195350 -2.126982 45 1 0 0.093539 4.034971 -2.695936 46 1 0 -0.356684 1.785420 -1.831501 47 6 0 1.208334 0.477789 1.788260 48 6 0 0.697048 1.735917 2.115741 49 6 0 0.599696 2.146413 3.442645 50 6 0 1.037722 1.317137 4.466784 51 6 0 1.546598 0.059061 4.157589 52 6 0 1.606070 -0.362910 2.835552 53 1 0 1.960758 -1.363451 2.627786 54 1 0 1.883424 -0.601627 4.947963 55 1 0 0.974983 1.641746 5.498684 56 1 0 0.185420 3.121417 3.670559 57 1 0 0.369325 2.406865 1.333936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670340 0.0813044 0.0760935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.9686564754 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.89D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000182 -0.000083 0.000006 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805869 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000007081 -0.000001422 -0.000000685 2 8 -0.000004657 0.000000129 -0.000000924 3 6 0.000015452 0.000003084 -0.000007892 4 6 0.000002768 -0.000001441 0.000009649 5 6 -0.000001270 0.000000808 -0.000001174 6 1 0.000000636 -0.000000460 -0.000000422 7 1 0.000000308 0.000000144 -0.000000768 8 1 -0.000000114 -0.000000071 -0.000000248 9 1 -0.000000918 0.000000298 -0.000000557 10 6 -0.000004801 -0.000004149 0.000001684 11 1 0.000000627 -0.000000766 -0.000000201 12 1 0.000000496 -0.000000401 0.000000597 13 1 0.000001677 0.000000854 -0.000000352 14 6 -0.000011611 0.000000597 -0.000002019 15 6 0.000010757 0.000018324 0.000010792 16 6 0.000001033 -0.000018916 -0.000010709 17 6 -0.000016616 0.000000919 0.000003688 18 6 0.000010411 0.000014656 0.000011816 19 6 -0.000004236 -0.000020501 -0.000011521 20 1 0.000002359 0.000004364 0.000003567 21 35 -0.000000252 -0.000002948 -0.000000975 22 1 0.000005048 -0.000001129 -0.000000982 23 1 -0.000000005 0.000001951 0.000001294 24 1 -0.000000104 -0.000004838 -0.000003011 25 6 0.000000648 0.000003001 0.000000035 26 6 -0.000000042 -0.000001100 -0.000000445 27 6 0.000000210 0.000000563 -0.000000267 28 6 -0.000000127 0.000000573 -0.000001146 29 6 -0.000000308 0.000000242 -0.000000587 30 6 0.000000099 0.000000128 -0.000000394 31 1 -0.000000210 0.000000349 -0.000000196 32 1 -0.000000164 0.000000682 -0.000000672 33 1 -0.000000023 0.000000421 -0.000000931 34 1 -0.000000051 -0.000000004 -0.000000953 35 1 0.000000218 -0.000000021 -0.000000537 36 6 0.000002907 -0.000000015 -0.000000446 37 6 -0.000001925 0.000000676 0.000001484 38 6 0.000001117 -0.000000389 0.000000451 39 6 0.000000158 -0.000000499 -0.000000283 40 6 -0.000000571 0.000000397 0.000000181 41 6 0.000000029 0.000000592 -0.000000121 42 1 -0.000000070 0.000000164 0.000000063 43 1 -0.000000157 0.000000229 0.000000141 44 1 -0.000000069 0.000000329 0.000000154 45 1 0.000000086 -0.000000373 0.000000147 46 1 0.000000079 -0.000000154 -0.000000730 47 6 0.000000032 0.000000933 0.000000999 48 6 -0.000000167 -0.000000187 0.000000064 49 6 -0.000000011 0.000000331 0.000000452 50 6 -0.000000569 0.000000907 0.000000802 51 6 -0.000000093 0.000000213 0.000000558 52 6 0.000000208 0.000000439 -0.000000734 53 1 -0.000000509 0.000000796 -0.000000243 54 1 -0.000000187 0.000000682 0.000000244 55 1 -0.000000215 0.000000696 0.000000721 56 1 -0.000000159 0.000000348 0.000000827 57 1 -0.000000070 -0.000000036 0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020501 RMS 0.000004330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014201 RMS 0.000001705 Search for a local minimum. Step number 14 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 6.98D-08 DEPred=-6.92D-09 R=-1.01D+01 Trust test=-1.01D+01 RLast= 1.71D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00147 0.00176 0.00350 0.00368 0.00444 Eigenvalues --- 0.00472 0.00697 0.00782 0.01300 0.01407 Eigenvalues --- 0.01520 0.01642 0.02010 0.02069 0.02120 Eigenvalues --- 0.02143 0.02147 0.02160 0.02169 0.02174 Eigenvalues --- 0.02175 0.02178 0.02181 0.02190 0.02192 Eigenvalues --- 0.02199 0.02202 0.02203 0.02205 0.02210 Eigenvalues --- 0.02211 0.02211 0.02213 0.02214 0.02216 Eigenvalues --- 0.02217 0.02219 0.02221 0.02225 0.02226 Eigenvalues --- 0.02235 0.02257 0.02285 0.02344 0.02389 Eigenvalues --- 0.02745 0.03783 0.04531 0.05332 0.05484 Eigenvalues --- 0.05510 0.05592 0.05699 0.06582 0.06780 Eigenvalues --- 0.09264 0.09852 0.10286 0.13301 0.14625 Eigenvalues --- 0.15022 0.15461 0.15673 0.15870 0.15986 Eigenvalues --- 0.15991 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16014 0.16024 0.16038 0.16120 0.16269 Eigenvalues --- 0.16809 0.16911 0.17622 0.18845 0.19358 Eigenvalues --- 0.21270 0.21959 0.21994 0.22000 0.22001 Eigenvalues --- 0.22004 0.22035 0.22054 0.22120 0.22624 Eigenvalues --- 0.23451 0.23502 0.23603 0.23806 0.24154 Eigenvalues --- 0.24400 0.25860 0.26789 0.28741 0.29395 Eigenvalues --- 0.29686 0.30362 0.31502 0.32467 0.33801 Eigenvalues --- 0.34138 0.34557 0.34636 0.34706 0.34814 Eigenvalues --- 0.34868 0.34938 0.35480 0.35506 0.35532 Eigenvalues --- 0.35536 0.35538 0.35543 0.35544 0.35557 Eigenvalues --- 0.35562 0.35568 0.35580 0.35615 0.35831 Eigenvalues --- 0.35844 0.35891 0.35944 0.36207 0.36359 Eigenvalues --- 0.37171 0.37935 0.42272 0.42309 0.42397 Eigenvalues --- 0.42470 0.42685 0.42831 0.43127 0.46022 Eigenvalues --- 0.46157 0.46369 0.46563 0.46629 0.46663 Eigenvalues --- 0.46787 0.46987 0.47052 0.47144 0.47262 Eigenvalues --- 0.47291 0.47415 0.47427 0.47751 0.52918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.27093569D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97050 -0.97050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039827 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19315 -0.00000 0.00009 -0.00004 0.00005 3.19320 R2 3.78465 0.00000 -0.00007 0.00006 -0.00001 3.78465 R3 3.50659 -0.00000 -0.00001 -0.00000 -0.00001 3.50658 R4 3.63384 -0.00000 -0.00000 -0.00001 -0.00001 3.63383 R5 3.54275 0.00000 0.00002 -0.00002 0.00001 3.54276 R6 2.75229 0.00001 0.00001 0.00002 0.00003 2.75232 R7 2.90959 -0.00001 -0.00001 -0.00002 -0.00003 2.90956 R8 2.89220 0.00000 0.00001 0.00000 0.00002 2.89222 R9 2.88081 -0.00000 0.00000 -0.00001 -0.00001 2.88080 R10 2.87648 -0.00000 0.00001 -0.00000 0.00001 2.87648 R11 2.06009 0.00000 0.00000 -0.00000 0.00000 2.06009 R12 2.07127 0.00000 -0.00000 0.00000 -0.00000 2.07127 R13 2.06004 -0.00000 -0.00000 0.00000 -0.00000 2.06004 R14 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R15 2.06270 -0.00000 -0.00000 -0.00000 -0.00000 2.06270 R16 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R17 2.06246 0.00000 -0.00000 0.00000 0.00000 2.06247 R18 2.64100 0.00001 0.00001 0.00001 0.00003 2.64103 R19 2.63379 -0.00000 -0.00002 -0.00001 -0.00003 2.63376 R20 2.62341 -0.00001 0.00000 -0.00003 -0.00002 2.62339 R21 2.04797 0.00000 -0.00001 0.00001 -0.00000 2.04797 R22 2.63098 0.00001 0.00001 0.00002 0.00003 2.63101 R23 2.04772 0.00000 -0.00000 0.00000 -0.00000 2.04772 R24 2.61761 -0.00001 -0.00001 -0.00002 -0.00003 2.61758 R25 2.04343 -0.00000 0.00000 -0.00000 0.00000 2.04343 R26 2.62362 0.00001 -0.00001 0.00003 0.00002 2.62364 R27 3.63262 -0.00000 0.00001 -0.00001 0.00000 3.63262 R28 2.04004 -0.00000 0.00001 -0.00001 0.00000 2.04005 R29 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R30 2.63616 0.00000 -0.00000 0.00000 -0.00000 2.63616 R31 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R32 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R33 2.62932 0.00000 0.00000 0.00000 0.00000 2.62932 R34 2.04800 0.00000 -0.00000 0.00000 -0.00000 2.04800 R35 2.62648 -0.00000 -0.00000 0.00000 -0.00000 2.62648 R36 2.04745 0.00000 0.00000 0.00000 0.00000 2.04745 R37 2.63167 0.00000 0.00000 -0.00000 0.00000 2.63167 R38 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R39 2.04446 -0.00000 0.00000 0.00000 0.00000 2.04446 R40 2.64179 0.00000 -0.00000 0.00000 0.00000 2.64179 R41 2.64577 0.00000 -0.00000 0.00000 -0.00000 2.64577 R42 2.63554 -0.00000 0.00000 -0.00000 -0.00000 2.63554 R43 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R44 2.62385 0.00000 -0.00000 0.00000 0.00000 2.62385 R45 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R46 2.63065 -0.00000 0.00000 -0.00000 -0.00000 2.63064 R47 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R48 2.62512 0.00000 0.00000 -0.00000 0.00000 2.62512 R49 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R50 2.04815 0.00000 -0.00000 0.00000 -0.00000 2.04815 R51 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R52 2.64682 0.00000 0.00000 0.00000 0.00000 2.64682 R53 2.63117 -0.00000 0.00000 -0.00000 0.00000 2.63117 R54 2.04300 0.00000 -0.00000 0.00000 0.00000 2.04300 R55 2.62422 -0.00000 -0.00000 -0.00000 -0.00000 2.62422 R56 2.04772 -0.00000 0.00000 -0.00000 0.00000 2.04772 R57 2.63026 0.00000 -0.00000 0.00000 0.00000 2.63026 R58 2.04765 0.00000 0.00000 -0.00000 0.00000 2.04765 R59 2.62487 -0.00000 -0.00000 -0.00000 -0.00000 2.62487 R60 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04811 R61 2.04410 -0.00000 0.00000 -0.00000 0.00000 2.04410 A1 1.29813 -0.00000 0.00000 -0.00001 -0.00000 1.29813 A2 2.04931 -0.00000 -0.00008 0.00005 -0.00003 2.04928 A3 1.53592 0.00000 -0.00003 0.00003 -0.00000 1.53592 A4 2.27106 0.00000 0.00011 -0.00006 0.00005 2.27111 A5 1.69872 -0.00000 0.00002 -0.00001 0.00001 1.69873 A6 2.82826 0.00000 -0.00004 0.00002 -0.00001 2.82824 A7 1.64662 0.00000 -0.00002 0.00003 0.00000 1.64662 A8 1.63698 0.00000 0.00003 -0.00001 0.00002 1.63701 A9 1.95672 0.00000 -0.00003 0.00002 -0.00002 1.95670 A10 1.64872 -0.00000 0.00002 -0.00004 -0.00002 1.64871 A11 1.78022 -0.00000 -0.00004 0.00002 -0.00002 1.78020 A12 1.69411 0.00000 0.00001 -0.00000 0.00001 1.69412 A13 1.88964 -0.00000 0.00001 -0.00001 0.00000 1.88964 A14 1.92037 -0.00000 0.00001 -0.00002 -0.00001 1.92036 A15 2.03778 0.00000 -0.00001 0.00001 0.00000 2.03778 A16 1.98795 0.00000 0.00005 0.00000 0.00005 1.98801 A17 1.91767 -0.00000 -0.00006 0.00001 -0.00005 1.91762 A18 1.50883 0.00000 0.00003 -0.00001 0.00002 1.50885 A19 2.14917 -0.00000 -0.00005 0.00001 -0.00004 2.14913 A20 1.88629 -0.00000 0.00000 -0.00001 -0.00001 1.88628 A21 2.07231 -0.00000 0.00001 0.00000 0.00001 2.07233 A22 1.90911 -0.00000 0.00003 -0.00001 0.00002 1.90913 A23 1.90200 0.00000 -0.00001 0.00001 -0.00000 1.90200 A24 1.94192 0.00000 -0.00000 0.00001 0.00001 1.94193 A25 1.97292 0.00000 -0.00000 0.00000 -0.00000 1.97291 A26 1.93713 0.00000 0.00000 -0.00000 0.00000 1.93713 A27 1.87839 -0.00000 -0.00000 -0.00000 -0.00001 1.87839 A28 1.86155 -0.00000 0.00001 -0.00000 0.00001 1.86156 A29 1.86654 -0.00000 0.00000 -0.00000 -0.00000 1.86654 A30 1.91225 0.00000 0.00000 0.00000 0.00000 1.91225 A31 1.93781 0.00000 0.00000 0.00001 0.00001 1.93782 A32 1.93918 -0.00000 -0.00002 -0.00001 -0.00003 1.93915 A33 1.89403 -0.00000 -0.00001 0.00000 -0.00000 1.89403 A34 1.88605 0.00000 0.00000 -0.00000 0.00000 1.88605 A35 1.89320 0.00000 0.00002 -0.00000 0.00001 1.89321 A36 2.09312 -0.00000 0.00002 -0.00002 0.00001 2.09313 A37 2.11675 0.00000 -0.00003 0.00002 -0.00002 2.11673 A38 2.07316 0.00000 0.00001 -0.00000 0.00001 2.07317 A39 2.10705 0.00000 -0.00001 0.00000 -0.00001 2.10704 A40 2.09360 -0.00000 -0.00000 -0.00002 -0.00002 2.09358 A41 2.08251 0.00000 0.00001 0.00002 0.00003 2.08254 A42 2.10531 0.00000 -0.00000 0.00000 0.00000 2.10531 A43 2.09402 0.00000 0.00001 0.00001 0.00002 2.09404 A44 2.08385 -0.00000 -0.00001 -0.00002 -0.00002 2.08383 A45 2.06376 0.00000 0.00000 0.00000 0.00000 2.06377 A46 2.11110 -0.00001 0.00002 -0.00003 -0.00001 2.11109 A47 2.10832 0.00000 -0.00002 0.00003 0.00001 2.10833 A48 2.12751 -0.00000 -0.00000 -0.00000 -0.00000 2.12751 A49 2.07968 0.00001 0.00000 0.00002 0.00002 2.07971 A50 2.07599 -0.00000 -0.00000 -0.00001 -0.00002 2.07597 A51 2.08957 -0.00000 0.00000 -0.00000 0.00000 2.08957 A52 2.09017 0.00001 -0.00003 0.00004 0.00000 2.09017 A53 2.10343 -0.00000 0.00003 -0.00003 -0.00000 2.10343 A54 2.03935 -0.00000 -0.00001 0.00000 -0.00001 2.03934 A55 2.17217 0.00000 0.00001 0.00000 0.00001 2.17218 A56 2.07135 -0.00000 0.00000 -0.00000 0.00000 2.07135 A57 2.10756 0.00000 -0.00000 0.00000 -0.00000 2.10756 A58 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A59 2.08502 -0.00000 0.00000 -0.00000 0.00000 2.08503 A60 2.09750 0.00000 0.00000 -0.00000 0.00000 2.09750 A61 2.08859 0.00000 -0.00000 0.00000 0.00000 2.08859 A62 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A63 2.08506 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0.00000 0.00000 2.08031 A82 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10217 A83 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A84 2.09592 -0.00000 0.00000 -0.00000 0.00000 2.09592 A85 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A86 2.09013 0.00000 -0.00000 0.00000 -0.00000 2.09013 A87 2.12393 0.00000 -0.00000 0.00000 -0.00000 2.12392 A88 2.09274 -0.00000 0.00000 -0.00000 0.00000 2.09275 A89 2.06651 -0.00000 0.00000 0.00000 0.00000 2.06652 A90 2.11516 -0.00000 0.00002 -0.00002 -0.00000 2.11516 A91 2.10507 0.00000 -0.00002 0.00002 0.00000 2.10508 A92 2.05920 -0.00000 -0.00000 0.00001 0.00000 2.05920 A93 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A94 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A95 2.07715 0.00000 -0.00000 0.00000 0.00000 2.07715 A96 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A97 2.08569 -0.00000 -0.00000 0.00000 -0.00000 2.08569 A98 2.09763 0.00000 -0.00000 0.00000 0.00000 2.09763 A99 2.08433 -0.00000 -0.00000 0.00000 0.00000 2.08433 A100 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0.05664 -0.00000 -0.00001 0.00001 -0.00001 0.05663 D103 0.01302 -0.00000 -0.00001 0.00001 -0.00000 0.01302 D104 -3.11064 -0.00000 -0.00000 0.00000 -0.00000 -3.11065 D105 3.11301 0.00000 0.00001 -0.00000 0.00000 3.11301 D106 -0.05037 -0.00000 0.00001 -0.00001 0.00001 -0.05037 D107 -0.00079 0.00000 -0.00000 0.00000 -0.00000 -0.00079 D108 3.11902 0.00000 0.00000 -0.00000 0.00000 3.11902 D109 -0.01292 -0.00000 0.00001 -0.00001 0.00000 -0.01292 D110 3.14070 0.00000 0.00001 -0.00000 0.00000 3.14070 D111 3.11079 -0.00000 0.00001 -0.00000 0.00000 3.11080 D112 -0.01877 0.00000 0.00000 0.00000 0.00000 -0.01876 D113 0.00040 0.00000 -0.00001 0.00001 -0.00000 0.00039 D114 -3.13329 0.00000 -0.00001 0.00000 -0.00000 -3.13329 D115 3.12990 -0.00000 0.00000 -0.00000 -0.00000 3.12990 D116 -0.00379 -0.00000 -0.00000 -0.00000 -0.00000 -0.00379 D117 0.01179 -0.00000 -0.00000 0.00000 -0.00000 0.01178 D118 -3.12718 -0.00000 -0.00000 -0.00000 -0.00000 -3.12718 D119 -3.13771 0.00000 -0.00000 0.00000 0.00000 -3.13771 D120 0.00650 0.00000 -0.00000 0.00000 0.00000 0.00650 D121 -0.01162 -0.00000 0.00001 -0.00001 0.00000 -0.01162 D122 -3.13178 0.00000 0.00000 -0.00000 0.00000 -3.13178 D123 3.12736 -0.00000 0.00001 -0.00000 0.00000 3.12736 D124 0.00720 0.00000 -0.00000 0.00000 -0.00000 0.00720 D125 3.12405 -0.00000 -0.00005 0.00001 -0.00005 3.12401 D126 -0.02384 0.00000 -0.00005 0.00001 -0.00004 -0.02388 D127 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 D128 3.13530 0.00000 -0.00001 0.00002 0.00001 3.13532 D129 -3.12606 0.00000 0.00005 -0.00001 0.00004 -3.12602 D130 0.01551 0.00000 0.00004 0.00001 0.00005 0.01555 D131 -0.00079 -0.00000 0.00001 -0.00002 -0.00001 -0.00080 D132 3.14078 0.00000 0.00000 -0.00001 -0.00001 3.14077 D133 0.00070 -0.00000 0.00001 -0.00001 -0.00000 0.00070 D134 3.14063 0.00000 0.00000 -0.00001 -0.00000 3.14063 D135 -3.13463 -0.00000 0.00000 -0.00001 -0.00001 -3.13464 D136 0.00529 -0.00000 0.00000 -0.00001 -0.00000 0.00528 D137 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D138 3.13915 0.00000 -0.00001 0.00001 0.00000 3.13916 D139 -3.14055 -0.00000 0.00000 -0.00001 -0.00000 -3.14056 D140 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 D141 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D142 3.14002 -0.00000 -0.00000 0.00000 0.00000 3.14002 D143 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D144 0.00022 -0.00000 0.00001 -0.00001 -0.00000 0.00022 D145 0.00086 0.00000 -0.00000 0.00001 0.00001 0.00087 D146 -3.14071 -0.00000 0.00001 -0.00001 0.00000 -3.14071 D147 -3.13929 0.00000 -0.00000 0.00001 0.00000 -3.13928 D148 0.00233 -0.00000 0.00001 -0.00001 -0.00000 0.00232 D149 3.06106 0.00000 -0.00002 0.00003 0.00001 3.06108 D150 -0.07994 0.00000 -0.00002 0.00004 0.00001 -0.07993 D151 0.01191 -0.00000 0.00004 -0.00006 -0.00002 0.01189 D152 -3.12909 -0.00000 0.00004 -0.00005 -0.00002 -3.12911 D153 -3.09495 -0.00000 0.00002 -0.00003 -0.00001 -3.09496 D154 0.03829 0.00000 0.00003 -0.00004 -0.00000 0.03829 D155 -0.04523 0.00000 -0.00004 0.00006 0.00002 -0.04522 D156 3.08801 0.00000 -0.00002 0.00005 0.00003 3.08803 D157 0.02335 0.00000 -0.00002 0.00002 0.00000 0.02336 D158 -3.12542 0.00000 -0.00001 0.00002 0.00000 -3.12542 D159 -3.11882 -0.00000 -0.00001 0.00002 0.00000 -3.11882 D160 0.01559 -0.00000 -0.00001 0.00001 0.00000 0.01559 D161 -0.02576 0.00000 -0.00001 0.00002 0.00001 -0.02576 D162 3.12661 -0.00000 0.00001 -0.00001 -0.00000 3.12661 D163 3.12306 0.00000 -0.00001 0.00002 0.00001 3.12307 D164 -0.00775 -0.00000 0.00000 -0.00000 0.00000 -0.00775 D165 -0.00719 -0.00000 0.00001 -0.00002 -0.00001 -0.00720 D166 -3.13178 -0.00000 0.00001 -0.00002 -0.00001 -3.13179 D167 3.12363 -0.00000 -0.00000 0.00000 0.00000 3.12363 D168 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D169 0.04342 -0.00000 0.00001 -0.00002 -0.00001 0.04341 D170 -3.08997 -0.00000 -0.00000 -0.00001 -0.00001 -3.08998 D171 -3.11510 -0.00000 0.00001 -0.00001 -0.00000 -3.11510 D172 0.03470 -0.00000 -0.00000 -0.00001 -0.00001 0.03469 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003301 0.001800 NO RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-4.229691D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224314 -0.132384 0.015622 2 8 0 -0.049958 -0.347233 -1.073137 3 6 0 -0.528311 -1.677008 -0.720767 4 6 0 0.428823 -1.915485 0.461441 5 6 0 1.240166 -3.202881 0.497956 6 1 0 0.588546 -4.081631 0.565475 7 1 0 1.877079 -3.330759 -0.377463 8 1 0 1.893109 -3.229191 1.373305 9 1 0 -0.120752 -1.816143 1.397672 10 6 0 -0.357868 -2.586781 -1.939652 11 1 0 -0.955425 -2.203050 -2.768581 12 1 0 0.684711 -2.627718 -2.254351 13 1 0 -0.693569 -3.602243 -1.722124 14 6 0 -1.998463 -1.614438 -0.322397 15 6 0 -2.609372 -2.725322 0.265767 16 6 0 -3.952120 -2.693369 0.616780 17 6 0 -4.717901 -1.553209 0.388676 18 6 0 -4.104237 -0.457486 -0.195694 19 6 0 -2.762818 -0.472128 -0.553405 20 1 0 -2.306131 0.396075 -1.004050 21 35 0 -5.136594 1.131068 -0.521242 22 1 0 -5.763644 -1.521672 0.662020 23 1 0 -4.412517 -3.560177 1.075993 24 1 0 -2.031545 -3.621605 0.458841 25 6 0 2.899586 -0.742460 -0.498703 26 6 0 3.107637 -0.937500 -1.867143 27 6 0 4.316681 -1.435883 -2.338372 28 6 0 5.344692 -1.733484 -1.449237 29 6 0 5.152016 -1.528780 -0.088090 30 6 0 3.935779 -1.043160 0.385546 31 1 0 3.814717 -0.883956 1.448781 32 1 0 5.950487 -1.744483 0.612404 33 1 0 6.290358 -2.114760 -1.815616 34 1 0 4.458679 -1.580986 -3.402944 35 1 0 2.325032 -0.682551 -2.572231 36 6 0 1.487514 1.615559 -0.741422 37 6 0 0.568429 2.273771 -1.563841 38 6 0 0.825488 3.552526 -2.057603 39 6 0 2.010277 4.203249 -1.740245 40 6 0 2.938056 3.564048 -0.922609 41 6 0 2.674832 2.290692 -0.433703 42 1 0 3.415778 1.818865 0.201174 43 1 0 3.868847 4.057086 -0.666108 44 1 0 2.211751 5.196075 -2.125399 45 1 0 0.092864 4.036070 -2.693953 46 1 0 -0.357175 1.786217 -1.830203 47 6 0 1.208965 0.477217 1.788423 48 6 0 0.697869 1.735278 2.116456 49 6 0 0.600940 2.145358 3.443520 50 6 0 1.039211 1.315725 4.467265 51 6 0 1.547915 0.057715 4.157517 52 6 0 1.606966 -0.363839 2.835328 53 1 0 1.961543 -1.364332 2.627140 54 1 0 1.884938 -0.603245 4.947580 55 1 0 0.976802 1.640010 5.499286 56 1 0 0.186802 3.120320 3.671867 57 1 0 0.369966 2.406498 1.334960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670315 0.0812969 0.0760901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.9321980756 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.89D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000129 -0.000071 0.000009 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805863 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000006250 0.000000318 0.000008412 2 8 0.000000390 0.000000204 -0.000008617 3 6 0.000007882 -0.000002036 -0.000003538 4 6 0.000003594 -0.000000153 0.000003777 5 6 -0.000001512 0.000001079 0.000000394 6 1 0.000000692 -0.000000314 -0.000000342 7 1 0.000000088 -0.000000269 -0.000000604 8 1 0.000000218 0.000000311 -0.000000324 9 1 -0.000000833 0.000000259 0.000000141 10 6 -0.000004174 -0.000002060 -0.000000835 11 1 0.000000459 -0.000000416 -0.000000184 12 1 0.000001034 -0.000000202 0.000000181 13 1 0.000001916 -0.000000076 0.000000151 14 6 0.000001278 -0.000001840 -0.000001587 15 6 -0.000002102 0.000011398 0.000005576 16 6 -0.000002262 -0.000007486 -0.000003687 17 6 -0.000003474 -0.000002225 0.000003693 18 6 -0.000000629 0.000008045 0.000005643 19 6 -0.000007412 -0.000011401 -0.000007788 20 1 0.000002939 0.000004393 0.000004043 21 35 0.000001169 -0.000002768 -0.000000344 22 1 0.000004622 -0.000000578 -0.000001663 23 1 0.000000675 0.000000574 0.000000500 24 1 0.000002378 -0.000004612 -0.000002602 25 6 0.000000118 0.000002265 0.000001777 26 6 0.000000104 -0.000001059 -0.000001186 27 6 0.000000236 0.000000436 -0.000000356 28 6 -0.000000121 0.000000398 -0.000001037 29 6 -0.000000224 0.000000611 -0.000000496 30 6 0.000000326 -0.000000202 -0.000001200 31 1 -0.000000508 -0.000000279 -0.000000019 32 1 -0.000000165 0.000000674 -0.000000685 33 1 -0.000000076 0.000000451 -0.000000939 34 1 -0.000000009 -0.000000005 -0.000000928 35 1 0.000000189 -0.000000018 -0.000000464 36 6 0.000001945 -0.000000341 0.000000012 37 6 -0.000002060 -0.000000440 0.000000454 38 6 0.000001362 0.000000022 0.000000749 39 6 0.000000048 -0.000000488 -0.000000466 40 6 -0.000000567 0.000000563 0.000000129 41 6 -0.000000389 -0.000000294 -0.000000103 42 1 -0.000000310 0.000000437 0.000000138 43 1 -0.000000173 0.000000258 0.000000152 44 1 -0.000000059 0.000000165 0.000000304 45 1 -0.000000011 -0.000000420 0.000000108 46 1 0.000000511 -0.000000023 -0.000000053 47 6 -0.000000576 0.000000155 -0.000000300 48 6 0.000000406 0.000000814 0.000000320 49 6 -0.000000012 0.000000367 0.000000404 50 6 -0.000000495 0.000000587 0.000000543 51 6 -0.000000253 0.000000611 0.000000352 52 6 0.000000624 0.000000972 -0.000000016 53 1 -0.000000480 0.000001346 0.000000176 54 1 -0.000000214 0.000000780 0.000000191 55 1 -0.000000179 0.000000739 0.000000770 56 1 -0.000000142 0.000000377 0.000000765 57 1 0.000000468 0.000000391 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011401 RMS 0.000002535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008176 RMS 0.000001246 Search for a local minimum. Step number 15 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= 6.15D-08 DEPred=-4.23D-09 R=-1.45D+01 Trust test=-1.45D+01 RLast= 1.71D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00118 0.00188 0.00350 0.00370 0.00445 Eigenvalues --- 0.00474 0.00696 0.00779 0.01294 0.01404 Eigenvalues --- 0.01540 0.01648 0.02004 0.02066 0.02117 Eigenvalues --- 0.02144 0.02149 0.02159 0.02169 0.02173 Eigenvalues --- 0.02177 0.02178 0.02181 0.02191 0.02192 Eigenvalues --- 0.02199 0.02202 0.02203 0.02205 0.02210 Eigenvalues --- 0.02211 0.02211 0.02212 0.02214 0.02216 Eigenvalues --- 0.02217 0.02219 0.02221 0.02225 0.02226 Eigenvalues --- 0.02235 0.02267 0.02285 0.02379 0.02404 Eigenvalues --- 0.02753 0.03770 0.04514 0.05331 0.05486 Eigenvalues --- 0.05517 0.05595 0.05697 0.06431 0.06758 Eigenvalues --- 0.09426 0.09787 0.10256 0.13191 0.13412 Eigenvalues --- 0.14866 0.15421 0.15719 0.15920 0.15987 Eigenvalues --- 0.15991 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16015 0.16028 0.16049 0.16152 0.16269 Eigenvalues --- 0.16584 0.16849 0.17365 0.18956 0.19441 Eigenvalues --- 0.21325 0.21719 0.21996 0.22000 0.22001 Eigenvalues --- 0.22003 0.22026 0.22040 0.22079 0.22384 Eigenvalues --- 0.23448 0.23546 0.23599 0.23872 0.24104 Eigenvalues --- 0.24637 0.25874 0.26933 0.28695 0.29306 Eigenvalues --- 0.29717 0.30479 0.31645 0.32465 0.34136 Eigenvalues --- 0.34554 0.34609 0.34644 0.34810 0.34832 Eigenvalues --- 0.34943 0.35041 0.35480 0.35506 0.35532 Eigenvalues --- 0.35537 0.35538 0.35543 0.35544 0.35557 Eigenvalues --- 0.35563 0.35568 0.35580 0.35617 0.35831 Eigenvalues --- 0.35855 0.35923 0.36003 0.36259 0.36435 Eigenvalues --- 0.36841 0.39949 0.42280 0.42321 0.42398 Eigenvalues --- 0.42480 0.42674 0.42843 0.43143 0.46024 Eigenvalues --- 0.46169 0.46368 0.46568 0.46662 0.46707 Eigenvalues --- 0.46787 0.46988 0.47054 0.47143 0.47262 Eigenvalues --- 0.47275 0.47406 0.47429 0.47761 0.54063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.65487533D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 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)= 0.00021318 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19320 -0.00001 0.00000 -0.00000 -0.00000 3.19320 R2 3.78465 0.00000 0.00000 0.00002 0.00002 3.78467 R3 3.50658 -0.00000 0.00000 -0.00001 -0.00001 3.50657 R4 3.63383 -0.00000 0.00000 -0.00001 -0.00001 3.63381 R5 3.54276 0.00000 0.00000 0.00001 0.00001 3.54277 R6 2.75232 0.00000 0.00000 0.00002 0.00002 2.75234 R7 2.90956 -0.00000 0.00000 -0.00002 -0.00002 2.90954 R8 2.89222 0.00000 0.00000 0.00001 0.00001 2.89223 R9 2.88080 -0.00000 0.00000 -0.00001 -0.00001 2.88080 R10 2.87648 -0.00000 0.00000 0.00000 0.00000 2.87648 R11 2.06009 -0.00000 0.00000 0.00000 0.00000 2.06009 R12 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R13 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R14 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R15 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 R16 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R17 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 R18 2.64103 -0.00000 0.00000 0.00001 0.00001 2.64104 R19 2.63376 0.00000 0.00000 -0.00001 -0.00001 2.63375 R20 2.62339 -0.00001 0.00000 -0.00002 -0.00002 2.62337 R21 2.04797 0.00001 0.00000 0.00001 0.00001 2.04797 R22 2.63101 -0.00000 0.00000 0.00001 0.00001 2.63102 R23 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R24 2.61758 0.00000 0.00000 -0.00001 -0.00001 2.61757 R25 2.04343 -0.00000 0.00000 0.00000 0.00000 2.04343 R26 2.62364 0.00001 0.00000 0.00002 0.00002 2.62367 R27 3.63262 -0.00000 0.00000 -0.00001 -0.00001 3.63262 R28 2.04005 -0.00000 0.00000 -0.00001 -0.00001 2.04004 R29 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R30 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R31 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R32 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R33 2.62932 -0.00000 0.00000 -0.00000 -0.00000 2.62932 R34 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R35 2.62648 -0.00000 0.00000 -0.00000 -0.00000 2.62648 R36 2.04745 0.00000 0.00000 0.00000 0.00000 2.04745 R37 2.63167 -0.00000 0.00000 0.00000 0.00000 2.63167 R38 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R39 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R40 2.64179 0.00000 0.00000 -0.00000 -0.00000 2.64179 R41 2.64577 0.00000 0.00000 -0.00000 -0.00000 2.64576 R42 2.63554 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R43 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R44 2.62385 0.00000 0.00000 0.00000 0.00000 2.62385 R45 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R46 2.63064 -0.00000 0.00000 -0.00000 -0.00000 2.63064 R47 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R48 2.62512 0.00000 0.00000 0.00000 0.00000 2.62512 R49 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R50 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R51 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R52 2.64682 0.00000 0.00000 0.00000 0.00000 2.64683 R53 2.63117 0.00000 0.00000 0.00000 0.00000 2.63117 R54 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 R55 2.62422 -0.00000 0.00000 -0.00000 -0.00000 2.62422 R56 2.04772 -0.00000 0.00000 0.00000 0.00000 2.04772 R57 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R58 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R59 2.62487 0.00000 0.00000 -0.00000 -0.00000 2.62487 R60 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R61 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 A1 1.29813 -0.00000 0.00000 -0.00000 -0.00000 1.29813 A2 2.04928 -0.00000 0.00000 -0.00003 -0.00003 2.04925 A3 1.53592 0.00000 0.00000 -0.00001 -0.00001 1.53591 A4 2.27111 -0.00000 0.00000 0.00002 0.00002 2.27113 A5 1.69873 -0.00000 0.00000 0.00000 0.00000 1.69873 A6 2.82824 0.00000 0.00000 -0.00001 -0.00001 2.82823 A7 1.64662 -0.00000 0.00000 -0.00000 -0.00000 1.64662 A8 1.63701 -0.00000 0.00000 0.00001 0.00001 1.63702 A9 1.95670 0.00000 0.00000 0.00000 0.00000 1.95670 A10 1.64871 0.00000 0.00000 0.00000 0.00000 1.64871 A11 1.78020 0.00000 0.00000 -0.00001 -0.00001 1.78020 A12 1.69412 0.00000 0.00000 0.00001 0.00001 1.69413 A13 1.88964 0.00000 0.00000 0.00000 0.00000 1.88965 A14 1.92036 -0.00000 0.00000 -0.00001 -0.00001 1.92034 A15 2.03778 0.00000 0.00000 0.00001 0.00001 2.03779 A16 1.98801 -0.00000 0.00000 0.00002 0.00002 1.98803 A17 1.91762 0.00000 0.00000 -0.00002 -0.00002 1.91760 A18 1.50885 -0.00000 0.00000 -0.00000 -0.00000 1.50885 A19 2.14913 0.00000 0.00000 -0.00001 -0.00001 2.14912 A20 1.88628 -0.00000 0.00000 -0.00001 -0.00001 1.88628 A21 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A22 1.90913 0.00000 0.00000 0.00001 0.00001 1.90914 A23 1.90200 -0.00000 0.00000 0.00001 0.00001 1.90200 A24 1.94193 0.00000 0.00000 0.00001 0.00001 1.94193 A25 1.97291 0.00000 0.00000 -0.00000 -0.00000 1.97291 A26 1.93713 0.00000 0.00000 0.00000 0.00000 1.93713 A27 1.87839 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A28 1.86156 -0.00000 0.00000 -0.00000 -0.00000 1.86156 A29 1.86654 -0.00000 0.00000 -0.00000 -0.00000 1.86654 A30 1.91225 -0.00000 0.00000 0.00000 0.00000 1.91225 A31 1.93782 0.00000 0.00000 0.00001 0.00001 1.93783 A32 1.93915 -0.00000 0.00000 -0.00002 -0.00002 1.93914 A33 1.89403 -0.00000 0.00000 0.00000 0.00000 1.89403 A34 1.88605 0.00000 0.00000 -0.00000 -0.00000 1.88605 A35 1.89321 -0.00000 0.00000 0.00000 0.00000 1.89322 A36 2.09313 -0.00000 0.00000 -0.00001 -0.00001 2.09312 A37 2.11673 0.00000 0.00000 0.00000 0.00000 2.11673 A38 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A39 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A40 2.09358 -0.00000 0.00000 -0.00002 -0.00002 2.09355 A41 2.08254 0.00000 0.00000 0.00002 0.00002 2.08256 A42 2.10531 0.00000 0.00000 0.00000 0.00000 2.10531 A43 2.09404 0.00000 0.00000 0.00001 0.00001 2.09405 A44 2.08383 -0.00000 0.00000 -0.00002 -0.00002 2.08381 A45 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A46 2.11109 -0.00000 0.00000 -0.00003 -0.00003 2.11106 A47 2.10833 0.00000 0.00000 0.00002 0.00002 2.10835 A48 2.12751 -0.00000 0.00000 -0.00000 -0.00000 2.12750 A49 2.07971 0.00000 0.00000 0.00002 0.00002 2.07972 A50 2.07597 -0.00000 0.00000 -0.00001 -0.00001 2.07596 A51 2.08957 -0.00000 0.00000 -0.00000 -0.00000 2.08957 A52 2.09017 0.00001 0.00000 0.00003 0.00003 2.09020 A53 2.10343 -0.00000 0.00000 -0.00003 -0.00003 2.10340 A54 2.03934 -0.00000 0.00000 -0.00000 -0.00000 2.03934 A55 2.17218 0.00000 0.00000 0.00001 0.00001 2.17219 A56 2.07135 -0.00000 0.00000 -0.00000 -0.00000 2.07135 A57 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A58 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A59 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A60 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A61 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A62 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A63 2.08506 -0.00000 0.00000 -0.00000 -0.00000 2.08506 A64 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A65 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A66 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A67 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A68 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A69 2.10400 0.00000 0.00000 0.00000 0.00000 2.10400 A70 2.10378 0.00000 0.00000 0.00000 0.00000 2.10379 A71 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.17682 0.00000 0.00000 -0.00001 -0.00001 2.17681 A73 2.05768 0.00000 0.00000 0.00001 0.00001 2.05769 A74 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 A75 2.11625 0.00000 0.00000 0.00000 0.00000 2.11625 A76 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A77 2.07690 0.00000 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D154 0.03829 -0.00000 0.00000 0.00000 0.00000 0.03830 D155 -0.04522 -0.00000 0.00000 -0.00001 -0.00001 -0.04523 D156 3.08803 -0.00000 0.00000 -0.00001 -0.00001 3.08803 D157 0.02336 -0.00000 0.00000 -0.00000 -0.00000 0.02335 D158 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D159 -3.11882 -0.00000 0.00000 -0.00001 -0.00001 -3.11883 D160 0.01559 -0.00000 0.00000 -0.00000 -0.00000 0.01559 D161 -0.02576 -0.00000 0.00000 -0.00000 -0.00000 -0.02576 D162 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D163 3.12307 -0.00000 0.00000 -0.00000 -0.00000 3.12306 D164 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D165 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00720 D166 -3.13179 0.00000 0.00000 0.00000 0.00000 -3.13179 D167 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D168 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D169 0.04341 0.00000 0.00000 0.00001 0.00001 0.04342 D170 -3.08998 0.00000 0.00000 0.00000 0.00000 -3.08998 D171 -3.11510 0.00000 0.00000 0.00000 0.00000 -3.11510 D172 0.03469 0.00000 0.00000 0.00000 0.00000 0.03469 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001687 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.609382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6898 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0028 -DE/DX = 0.0 ! ! R3 R(1,25) 1.8556 -DE/DX = 0.0 ! ! R4 R(1,36) 1.9229 -DE/DX = 0.0 ! ! R5 R(1,47) 1.8747 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4565 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,14) 1.5245 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5222 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0902 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0924 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0915 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0898 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0914 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3976 -DE/DX = 0.0 ! ! R19 R(14,19) 1.3937 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3882 -DE/DX = 0.0 ! ! R21 R(15,24) 1.0837 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3923 -DE/DX = 0.0 ! ! R23 R(16,23) 1.0836 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3852 -DE/DX = 0.0 ! ! R25 R(17,22) 1.0813 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3884 -DE/DX = 0.0 ! ! R27 R(18,21) 1.9223 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0795 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3978 -DE/DX = 0.0 ! ! R30 R(25,30) 1.395 -DE/DX = 0.0 ! ! R31 R(26,27) 1.39 -DE/DX = 0.0 ! ! R32 R(26,35) 1.0838 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3914 -DE/DX = 0.0 ! ! R34 R(27,34) 1.0838 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3899 -DE/DX = 0.0 ! ! R36 R(28,33) 1.0835 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3926 -DE/DX = 0.0 ! ! R38 R(29,32) 1.0839 -DE/DX = 0.0 ! ! R39 R(30,31) 1.0819 -DE/DX = 0.0 ! ! R40 R(36,37) 1.398 -DE/DX = 0.0 ! ! R41 R(36,41) 1.4001 -DE/DX = 0.0 ! ! R42 R(37,38) 1.3947 -DE/DX = 0.0 ! ! R43 R(37,46) 1.0795 -DE/DX = 0.0 ! ! R44 R(38,39) 1.3885 -DE/DX = 0.0 ! ! R45 R(38,45) 1.0842 -DE/DX = 0.0 ! ! R46 R(39,40) 1.3921 -DE/DX = 0.0 ! ! R47 R(39,44) 1.0838 -DE/DX = 0.0 ! ! R48 R(40,41) 1.3892 -DE/DX = 0.0 ! ! R49 R(40,43) 1.0841 -DE/DX = 0.0 ! ! R50 R(41,42) 1.0838 -DE/DX = 0.0 ! ! R51 R(47,48) 1.397 -DE/DX = 0.0 ! ! R52 R(47,52) 1.4006 -DE/DX = 0.0 ! ! R53 R(48,49) 1.3924 -DE/DX = 0.0 ! ! R54 R(48,57) 1.0811 -DE/DX = 0.0 ! ! R55 R(49,50) 1.3887 -DE/DX = 0.0 ! ! R56 R(49,56) 1.0836 -DE/DX = 0.0 ! ! R57 R(50,51) 1.3919 -DE/DX = 0.0 ! ! R58 R(50,55) 1.0836 -DE/DX = 0.0 ! ! R59 R(51,52) 1.389 -DE/DX = 0.0 ! ! R60 R(51,54) 1.0838 -DE/DX = 0.0 ! ! R61 R(52,53) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,4) 74.3771 -DE/DX = 0.0 ! ! A2 A(2,1,25) 117.4149 -DE/DX = 0.0 ! ! A3 A(2,1,36) 88.0017 -DE/DX = 0.0 ! ! A4 A(2,1,47) 130.1249 -DE/DX = 0.0 ! ! A5 A(4,1,25) 97.3298 -DE/DX = 0.0 ! ! A6 A(4,1,36) 162.0463 -DE/DX = 0.0 ! ! A7 A(4,1,47) 94.3444 -DE/DX = 0.0 ! ! A8 A(25,1,36) 93.7936 -DE/DX = 0.0 ! ! A9 A(25,1,47) 112.1108 -DE/DX = 0.0 ! ! A10 A(36,1,47) 94.4639 -DE/DX = 0.0 ! ! A11 A(1,2,3) 101.998 -DE/DX = 0.0 ! ! A12 A(2,3,4) 97.0659 -DE/DX = 0.0 ! ! A13 A(2,3,10) 108.2686 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.0283 -DE/DX = 0.0 ! ! A15 A(4,3,10) 116.7565 -DE/DX = 0.0 ! ! A16 A(4,3,14) 113.9044 -DE/DX = 0.0 ! ! A17 A(10,3,14) 109.8714 -DE/DX = 0.0 ! ! A18 A(1,4,3) 86.4508 -DE/DX = 0.0 ! ! A19 A(1,4,5) 123.1363 -DE/DX = 0.0 ! ! A20 A(1,4,9) 108.0761 -DE/DX = 0.0 ! ! A21 A(3,4,5) 118.7355 -DE/DX = 0.0 ! ! A22 A(3,4,9) 109.3851 -DE/DX = 0.0 ! ! A23 A(5,4,9) 108.9764 -DE/DX = 0.0 ! ! A24 A(4,5,6) 111.2642 -DE/DX = 0.0 ! ! A25 A(4,5,7) 113.0396 -DE/DX = 0.0 ! ! A26 A(4,5,8) 110.9894 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.6238 -DE/DX = 0.0 ! ! A28 A(6,5,8) 106.6595 -DE/DX = 0.0 ! ! A29 A(7,5,8) 106.9449 -DE/DX = 0.0 ! ! A30 A(3,10,11) 109.5639 -DE/DX = 0.0 ! ! A31 A(3,10,12) 111.0289 -DE/DX = 0.0 ! ! A32 A(3,10,13) 111.1053 -DE/DX = 0.0 ! ! A33 A(11,10,12) 108.5199 -DE/DX = 0.0 ! ! A34 A(11,10,13) 108.0629 -DE/DX = 0.0 ! ! A35 A(12,10,13) 108.4731 -DE/DX = 0.0 ! ! A36 A(3,14,15) 119.9274 -DE/DX = 0.0 ! ! A37 A(3,14,19) 121.2797 -DE/DX = 0.0 ! ! A38 A(15,14,19) 118.7838 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.7246 -DE/DX = 0.0 ! ! A40 A(14,15,24) 119.953 -DE/DX = 0.0 ! ! A41 A(16,15,24) 119.3208 -DE/DX = 0.0 ! ! A42 A(15,16,17) 120.6255 -DE/DX = 0.0 ! ! A43 A(15,16,23) 119.9797 -DE/DX = 0.0 ! ! A44 A(17,16,23) 119.3945 -DE/DX = 0.0 ! ! A45 A(16,17,18) 118.2451 -DE/DX = 0.0 ! ! A46 A(16,17,22) 120.9565 -DE/DX = 0.0 ! ! A47 A(18,17,22) 120.7982 -DE/DX = 0.0 ! ! A48 A(17,18,19) 121.8972 -DE/DX = 0.0 ! ! A49 A(17,18,21) 119.1583 -DE/DX = 0.0 ! ! A50 A(19,18,21) 118.9444 -DE/DX = 0.0 ! ! A51 A(14,19,18) 119.7236 -DE/DX = 0.0 ! ! A52 A(14,19,20) 119.7581 -DE/DX = 0.0 ! ! A53 A(18,19,20) 120.5174 -DE/DX = 0.0 ! ! A54 A(1,25,26) 116.8459 -DE/DX = 0.0 ! ! A55 A(1,25,30) 124.4567 -DE/DX = 0.0 ! ! A56 A(26,25,30) 118.6795 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.7542 -DE/DX = 0.0 ! ! A58 A(25,26,35) 119.7748 -DE/DX = 0.0 ! ! A59 A(27,26,35) 119.4632 -DE/DX = 0.0 ! ! A60 A(26,27,28) 120.1781 -DE/DX = 0.0 ! ! A61 A(26,27,34) 119.6676 -DE/DX = 0.0 ! ! A62 A(28,27,34) 120.1507 -DE/DX = 0.0 ! ! A63 A(27,28,29) 119.4654 -DE/DX = 0.0 ! ! A64 A(27,28,33) 120.2685 -DE/DX = 0.0 ! ! A65 A(29,28,33) 120.2646 -DE/DX = 0.0 ! ! A66 A(28,29,30) 120.3648 -DE/DX = 0.0 ! ! A67 A(28,29,32) 120.099 -DE/DX = 0.0 ! ! A68 A(30,29,32) 119.536 -DE/DX = 0.0 ! ! A69 A(25,30,29) 120.5505 -DE/DX = 0.0 ! ! A70 A(25,30,31) 120.538 -DE/DX = 0.0 ! ! A71 A(29,30,31) 118.9 -DE/DX = 0.0 ! ! A72 A(1,36,37) 124.7226 -DE/DX = 0.0 ! ! A73 A(1,36,41) 117.8964 -DE/DX = 0.0 ! ! A74 A(37,36,41) 117.3737 -DE/DX = 0.0 ! ! A75 A(36,37,38) 121.2519 -DE/DX = 0.0 ! ! A76 A(36,37,46) 119.7493 -DE/DX = 0.0 ! ! A77 A(38,37,46) 118.9979 -DE/DX = 0.0 ! ! A78 A(37,38,39) 120.402 -DE/DX = 0.0 ! ! A79 A(37,38,45) 119.4834 -DE/DX = 0.0 ! ! A80 A(39,38,45) 120.1146 -DE/DX = 0.0 ! ! A81 A(38,39,40) 119.1929 -DE/DX = 0.0 ! ! A82 A(38,39,44) 120.4452 -DE/DX = 0.0 ! ! A83 A(40,39,44) 120.3618 -DE/DX = 0.0 ! ! A84 A(39,40,41) 120.0876 -DE/DX = 0.0 ! ! A85 A(39,40,43) 120.1568 -DE/DX = 0.0 ! ! A86 A(41,40,43) 119.7556 -DE/DX = 0.0 ! ! A87 A(36,41,40) 121.6919 -DE/DX = 0.0 ! ! A88 A(36,41,42) 119.9055 -DE/DX = 0.0 ! ! A89 A(40,41,42) 118.4026 -DE/DX = 0.0 ! ! A90 A(1,47,48) 121.1897 -DE/DX = 0.0 ! ! A91 A(1,47,52) 120.612 -DE/DX = 0.0 ! ! A92 A(48,47,52) 117.9835 -DE/DX = 0.0 ! ! A93 A(47,48,49) 120.9647 -DE/DX = 0.0 ! ! A94 A(47,48,57) 120.0231 -DE/DX = 0.0 ! ! A95 A(49,48,57) 119.0122 -DE/DX = 0.0 ! ! A96 A(48,49,50) 120.3121 -DE/DX = 0.0 ! ! A97 A(48,49,56) 119.5014 -DE/DX = 0.0 ! ! A98 A(50,49,56) 120.1851 -DE/DX = 0.0 ! ! A99 A(49,50,51) 119.4233 -DE/DX = 0.0 ! ! A100 A(49,50,55) 120.3423 -DE/DX = 0.0 ! ! A101 A(51,50,55) 120.2315 -DE/DX = 0.0 ! ! A102 A(50,51,52) 120.1107 -DE/DX = 0.0 ! ! A103 A(50,51,54) 120.1736 -DE/DX = 0.0 ! ! A104 A(52,51,54) 119.7086 -DE/DX = 0.0 ! ! A105 A(47,52,51) 121.1423 -DE/DX = 0.0 ! ! A106 A(47,52,53) 120.311 -DE/DX = 0.0 ! ! A107 A(51,52,53) 118.5451 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -2.3731 -DE/DX = 0.0 ! ! D2 D(25,1,2,3) 87.8671 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) -178.8951 -DE/DX = 0.0 ! ! D4 D(47,1,2,3) -84.7409 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 2.2 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 124.5271 -DE/DX = 0.0 ! ! D7 D(2,1,4,9) -107.0429 -DE/DX = 0.0 ! ! D8 D(25,1,4,3) -114.2914 -DE/DX = 0.0 ! ! D9 D(25,1,4,5) 8.0357 -DE/DX = 0.0 ! ! D10 D(25,1,4,9) 136.4657 -DE/DX = 0.0 ! ! D11 D(36,1,4,3) 13.5434 -DE/DX = 0.0 ! ! D12 D(36,1,4,5) 135.8705 -DE/DX = 0.0 ! ! D13 D(36,1,4,9) -95.6995 -DE/DX = 0.0 ! ! D14 D(47,1,4,3) 132.7313 -DE/DX = 0.0 ! ! D15 D(47,1,4,5) -104.9416 -DE/DX = 0.0 ! ! D16 D(47,1,4,9) 23.4883 -DE/DX = 0.0 ! ! D17 D(2,1,25,26) 20.0124 -DE/DX = 0.0 ! ! D18 D(2,1,25,30) -158.4217 -DE/DX = 0.0 ! ! D19 D(4,1,25,26) 96.1757 -DE/DX = 0.0 ! ! D20 D(4,1,25,30) -82.2584 -DE/DX = 0.0 ! ! D21 D(36,1,25,26) -69.7025 -DE/DX = 0.0 ! ! D22 D(36,1,25,30) 111.8634 -DE/DX = 0.0 ! ! D23 D(47,1,25,26) -166.0831 -DE/DX = 0.0 ! ! D24 D(47,1,25,30) 15.4828 -DE/DX = 0.0 ! ! D25 D(2,1,36,37) 14.5416 -DE/DX = 0.0 ! ! D26 D(2,1,36,41) -166.4721 -DE/DX = 0.0 ! ! D27 D(4,1,36,37) 3.6157 -DE/DX = 0.0 ! ! D28 D(4,1,36,41) -177.3979 -DE/DX = 0.0 ! ! D29 D(25,1,36,37) 131.8906 -DE/DX = 0.0 ! ! D30 D(25,1,36,41) -49.1231 -DE/DX = 0.0 ! ! D31 D(47,1,36,37) -115.5557 -DE/DX = 0.0 ! ! D32 D(47,1,36,41) 63.4307 -DE/DX = 0.0 ! ! D33 D(2,1,47,48) -58.2874 -DE/DX = 0.0 ! ! D34 D(2,1,47,52) 116.2795 -DE/DX = 0.0 ! ! D35 D(4,1,47,48) -131.4784 -DE/DX = 0.0 ! ! D36 D(4,1,47,52) 43.0885 -DE/DX = 0.0 ! ! D37 D(25,1,47,48) 128.7937 -DE/DX = 0.0 ! ! D38 D(25,1,47,52) -56.6394 -DE/DX = 0.0 ! ! D39 D(36,1,47,48) 32.8617 -DE/DX = 0.0 ! ! D40 D(36,1,47,52) -152.5714 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) 2.9961 -DE/DX = 0.0 ! ! D42 D(1,2,3,10) -118.245 -DE/DX = 0.0 ! ! D43 D(1,2,3,14) 121.6671 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) -2.4771 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -128.6764 -DE/DX = 0.0 ! ! D46 D(2,3,4,9) 105.4457 -DE/DX = 0.0 ! ! D47 D(10,3,4,1) 112.1205 -DE/DX = 0.0 ! ! D48 D(10,3,4,5) -14.0789 -DE/DX = 0.0 ! ! D49 D(10,3,4,9) -139.9567 -DE/DX = 0.0 ! ! D50 D(14,3,4,1) -118.0985 -DE/DX = 0.0 ! ! D51 D(14,3,4,5) 115.7021 -DE/DX = 0.0 ! ! D52 D(14,3,4,9) -10.1757 -DE/DX = 0.0 ! ! D53 D(2,3,10,11) -61.287 -DE/DX = 0.0 ! ! D54 D(2,3,10,12) 58.5655 -DE/DX = 0.0 ! ! D55 D(2,3,10,13) 179.3801 -DE/DX = 0.0 ! ! D56 D(4,3,10,11) -169.4371 -DE/DX = 0.0 ! ! D57 D(4,3,10,12) -49.5846 -DE/DX = 0.0 ! ! D58 D(4,3,10,13) 71.2299 -DE/DX = 0.0 ! ! D59 D(14,3,10,11) 58.899 -DE/DX = 0.0 ! ! D60 D(14,3,10,12) 178.7515 -DE/DX = 0.0 ! ! D61 D(14,3,10,13) -60.4339 -DE/DX = 0.0 ! ! D62 D(2,3,14,15) -169.3588 -DE/DX = 0.0 ! ! D63 D(2,3,14,19) 11.755 -DE/DX = 0.0 ! ! D64 D(4,3,14,15) -61.6137 -DE/DX = 0.0 ! ! D65 D(4,3,14,19) 119.5002 -DE/DX = 0.0 ! ! D66 D(10,3,14,15) 71.5287 -DE/DX = 0.0 ! ! D67 D(10,3,14,19) -107.3575 -DE/DX = 0.0 ! ! D68 D(1,4,5,6) -168.7629 -DE/DX = 0.0 ! ! D69 D(1,4,5,7) -47.5277 -DE/DX = 0.0 ! ! D70 D(1,4,5,8) 72.6304 -DE/DX = 0.0 ! ! D71 D(3,4,5,6) -62.8837 -DE/DX = 0.0 ! ! D72 D(3,4,5,7) 58.3515 -DE/DX = 0.0 ! ! D73 D(3,4,5,8) 178.5096 -DE/DX = 0.0 ! ! D74 D(9,4,5,6) 63.19 -DE/DX = 0.0 ! ! D75 D(9,4,5,7) -175.5748 -DE/DX = 0.0 ! ! D76 D(9,4,5,8) -55.4167 -DE/DX = 0.0 ! ! D77 D(3,14,15,16) -179.0352 -DE/DX = 0.0 ! ! D78 D(3,14,15,24) 1.4146 -DE/DX = 0.0 ! ! D79 D(19,14,15,16) -0.1213 -DE/DX = 0.0 ! ! D80 D(19,14,15,24) -179.6715 -DE/DX = 0.0 ! ! D81 D(3,14,19,18) 179.0378 -DE/DX = 0.0 ! ! D82 D(3,14,19,20) -1.2929 -DE/DX = 0.0 ! ! D83 D(15,14,19,18) 0.1392 -DE/DX = 0.0 ! ! D84 D(15,14,19,20) 179.8086 -DE/DX = 0.0 ! ! D85 D(14,15,16,17) 0.05 -DE/DX = 0.0 ! ! D86 D(14,15,16,23) -179.741 -DE/DX = 0.0 ! ! D87 D(24,15,16,17) 179.603 -DE/DX = 0.0 ! ! D88 D(24,15,16,23) -0.188 -DE/DX = 0.0 ! ! D89 D(15,16,17,18) 0.0039 -DE/DX = 0.0 ! ! D90 D(15,16,17,22) -179.8595 -DE/DX = 0.0 ! ! D91 D(23,16,17,18) 179.7962 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0672 -DE/DX = 0.0 ! ! D93 D(16,17,18,19) 0.0157 -DE/DX = 0.0 ! ! D94 D(16,17,18,21) -179.9499 -DE/DX = 0.0 ! ! D95 D(22,17,18,19) 179.8794 -DE/DX = 0.0 ! ! D96 D(22,17,18,21) -0.0863 -DE/DX = 0.0 ! ! D97 D(17,18,19,14) -0.0887 -DE/DX = 0.0 ! ! D98 D(17,18,19,20) -179.7556 -DE/DX = 0.0 ! ! D99 D(21,18,19,14) 179.877 -DE/DX = 0.0 ! ! D100 D(21,18,19,20) 0.2101 -DE/DX = 0.0 ! ! D101 D(1,25,26,27) -177.7825 -DE/DX = 0.0 ! ! D102 D(1,25,26,35) 3.2448 -DE/DX = 0.0 ! ! D103 D(30,25,26,27) 0.7458 -DE/DX = 0.0 ! ! D104 D(30,25,26,35) -178.2269 -DE/DX = 0.0 ! ! D105 D(1,25,30,29) 178.3623 -DE/DX = 0.0 ! ! D106 D(1,25,30,31) -2.8858 -DE/DX = 0.0 ! ! D107 D(26,25,30,29) -0.0452 -DE/DX = 0.0 ! ! D108 D(26,25,30,31) 178.7067 -DE/DX = 0.0 ! ! D109 D(25,26,27,28) -0.7403 -DE/DX = 0.0 ! ! D110 D(25,26,27,34) 179.949 -DE/DX = 0.0 ! ! D111 D(35,26,27,28) 178.2356 -DE/DX = 0.0 ! ! D112 D(35,26,27,34) -1.0751 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 0.0226 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -179.5246 -DE/DX = 0.0 ! ! D115 D(34,27,28,29) 179.3299 -DE/DX = 0.0 ! ! D116 D(34,27,28,33) -0.2172 -DE/DX = 0.0 ! ! D117 D(27,28,29,30) 0.6752 -DE/DX = 0.0 ! ! D118 D(27,28,29,32) -179.1745 -DE/DX = 0.0 ! ! D119 D(33,28,29,30) -179.7777 -DE/DX = 0.0 ! ! D120 D(33,28,29,32) 0.3727 -DE/DX = 0.0 ! ! D121 D(28,29,30,25) -0.6658 -DE/DX = 0.0 ! ! D122 D(28,29,30,31) -179.4379 -DE/DX = 0.0 ! ! D123 D(32,29,30,25) 179.1847 -DE/DX = 0.0 ! ! D124 D(32,29,30,31) 0.4126 -DE/DX = 0.0 ! ! D125 D(1,36,37,38) 178.9924 -DE/DX = 0.0 ! ! D126 D(1,36,37,46) -1.3685 -DE/DX = 0.0 ! ! D127 D(41,36,37,38) 0.0012 -DE/DX = 0.0 ! ! D128 D(41,36,37,46) 179.6403 -DE/DX = 0.0 ! ! D129 D(1,36,41,40) -179.1079 -DE/DX = 0.0 ! ! D130 D(1,36,41,42) 0.8912 -DE/DX = 0.0 ! ! D131 D(37,36,41,40) -0.0461 -DE/DX = 0.0 ! ! D132 D(37,36,41,42) 179.953 -DE/DX = 0.0 ! ! D133 D(36,37,38,39) 0.0401 -DE/DX = 0.0 ! ! D134 D(36,37,38,45) 179.9446 -DE/DX = 0.0 ! ! D135 D(46,37,38,39) -179.6017 -DE/DX = 0.0 ! ! D136 D(46,37,38,45) 0.3028 -DE/DX = 0.0 ! ! D137 D(37,38,39,40) -0.0367 -DE/DX = 0.0 ! ! D138 D(37,38,39,44) 179.8605 -DE/DX = 0.0 ! ! D139 D(45,38,39,40) -179.9406 -DE/DX = 0.0 ! ! D140 D(45,38,39,44) -0.0434 -DE/DX = 0.0 ! ! D141 D(38,39,40,41) -0.0074 -DE/DX = 0.0 ! ! D142 D(38,39,40,43) 179.9098 -DE/DX = 0.0 ! ! D143 D(44,39,40,41) -179.9047 -DE/DX = 0.0 ! ! D144 D(44,39,40,43) 0.0125 -DE/DX = 0.0 ! ! D145 D(39,40,41,36) 0.0499 -DE/DX = 0.0 ! ! D146 D(39,40,41,42) -179.9492 -DE/DX = 0.0 ! ! D147 D(43,40,41,36) -179.8677 -DE/DX = 0.0 ! ! D148 D(43,40,41,42) 0.1332 -DE/DX = 0.0 ! ! D149 D(1,47,48,49) 175.3867 -DE/DX = 0.0 ! ! D150 D(1,47,48,57) -4.5794 -DE/DX = 0.0 ! ! D151 D(52,47,48,49) 0.6813 -DE/DX = 0.0 ! ! D152 D(52,47,48,57) -179.2848 -DE/DX = 0.0 ! ! D153 D(1,47,52,51) -177.328 -DE/DX = 0.0 ! ! D154 D(1,47,52,53) 2.194 -DE/DX = 0.0 ! ! D155 D(48,47,52,51) -2.5907 -DE/DX = 0.0 ! ! D156 D(48,47,52,53) 176.9314 -DE/DX = 0.0 ! ! D157 D(47,48,49,50) 1.3382 -DE/DX = 0.0 ! ! D158 D(47,48,49,56) -179.0732 -DE/DX = 0.0 ! ! D159 D(57,48,49,50) -178.6953 -DE/DX = 0.0 ! ! D160 D(57,48,49,56) 0.8933 -DE/DX = 0.0 ! ! D161 D(48,49,50,51) -1.4757 -DE/DX = 0.0 ! ! D162 D(48,49,50,55) 179.1415 -DE/DX = 0.0 ! ! D163 D(56,49,50,51) 178.9385 -DE/DX = 0.0 ! ! D164 D(56,49,50,55) -0.4443 -DE/DX = 0.0 ! ! D165 D(49,50,51,52) -0.4125 -DE/DX = 0.0 ! ! D166 D(49,50,51,54) -179.4386 -DE/DX = 0.0 ! ! D167 D(55,50,51,52) 178.971 -DE/DX = 0.0 ! ! D168 D(55,50,51,54) -0.0552 -DE/DX = 0.0 ! ! D169 D(50,51,52,47) 2.4872 -DE/DX = 0.0 ! ! D170 D(50,51,52,53) -177.0431 -DE/DX = 0.0 ! ! D171 D(54,51,52,47) -178.4821 -DE/DX = 0.0 ! ! D172 D(54,51,52,53) 1.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224314 -0.132384 0.015622 2 8 0 -0.049958 -0.347233 -1.073137 3 6 0 -0.528311 -1.677008 -0.720767 4 6 0 0.428823 -1.915485 0.461441 5 6 0 1.240166 -3.202881 0.497956 6 1 0 0.588546 -4.081631 0.565475 7 1 0 1.877079 -3.330759 -0.377463 8 1 0 1.893109 -3.229191 1.373305 9 1 0 -0.120752 -1.816143 1.397672 10 6 0 -0.357868 -2.586781 -1.939652 11 1 0 -0.955425 -2.203050 -2.768581 12 1 0 0.684711 -2.627718 -2.254351 13 1 0 -0.693569 -3.602243 -1.722124 14 6 0 -1.998463 -1.614438 -0.322397 15 6 0 -2.609372 -2.725322 0.265767 16 6 0 -3.952120 -2.693369 0.616780 17 6 0 -4.717901 -1.553209 0.388676 18 6 0 -4.104237 -0.457486 -0.195694 19 6 0 -2.762818 -0.472128 -0.553405 20 1 0 -2.306131 0.396075 -1.004050 21 35 0 -5.136594 1.131068 -0.521242 22 1 0 -5.763644 -1.521672 0.662020 23 1 0 -4.412517 -3.560177 1.075993 24 1 0 -2.031545 -3.621605 0.458841 25 6 0 2.899586 -0.742460 -0.498703 26 6 0 3.107637 -0.937500 -1.867143 27 6 0 4.316681 -1.435883 -2.338372 28 6 0 5.344692 -1.733484 -1.449237 29 6 0 5.152016 -1.528780 -0.088090 30 6 0 3.935779 -1.043160 0.385546 31 1 0 3.814717 -0.883956 1.448781 32 1 0 5.950487 -1.744483 0.612404 33 1 0 6.290358 -2.114760 -1.815616 34 1 0 4.458679 -1.580986 -3.402944 35 1 0 2.325032 -0.682551 -2.572231 36 6 0 1.487514 1.615559 -0.741422 37 6 0 0.568429 2.273771 -1.563841 38 6 0 0.825488 3.552526 -2.057603 39 6 0 2.010277 4.203249 -1.740245 40 6 0 2.938056 3.564048 -0.922609 41 6 0 2.674832 2.290692 -0.433703 42 1 0 3.415778 1.818865 0.201174 43 1 0 3.868847 4.057086 -0.666108 44 1 0 2.211751 5.196075 -2.125399 45 1 0 0.092864 4.036070 -2.693953 46 1 0 -0.357175 1.786217 -1.830203 47 6 0 1.208965 0.477217 1.788423 48 6 0 0.697869 1.735278 2.116456 49 6 0 0.600940 2.145358 3.443520 50 6 0 1.039211 1.315725 4.467265 51 6 0 1.547915 0.057715 4.157517 52 6 0 1.606966 -0.363839 2.835328 53 1 0 1.961543 -1.364332 2.627140 54 1 0 1.884938 -0.603245 4.947580 55 1 0 0.976802 1.640010 5.499286 56 1 0 0.186802 3.120320 3.671867 57 1 0 0.369966 2.406498 1.334960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670315 0.0812969 0.0760901 ********************************************************************** 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) (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) (A) (A) (A) (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 -- -482.81365 -77.13344 -62.46786 -56.28768 -56.28383 Alpha occ. eigenvalues -- -56.28373 -19.12887 -10.23895 -10.23125 -10.19125 Alpha occ. eigenvalues -- -10.18988 -10.18882 -10.18648 -10.18585 -10.18479 Alpha occ. eigenvalues -- -10.18466 -10.18414 -10.18363 -10.18351 -10.18346 Alpha occ. eigenvalues -- -10.18293 -10.18242 -10.18196 -10.18185 -10.18131 Alpha occ. eigenvalues -- -10.18100 -10.16942 -10.16857 -10.16751 -10.16709 Alpha occ. eigenvalues -- -10.16534 -10.16531 -10.16479 -10.16424 -10.16289 Alpha occ. eigenvalues -- -8.68621 -6.61414 -6.51717 -6.50482 -6.50455 Alpha occ. eigenvalues -- -4.77723 -4.77650 -4.77330 -2.62757 -2.62395 Alpha occ. eigenvalues -- -2.62381 -2.61394 -2.61392 -1.03776 -0.88126 Alpha occ. eigenvalues -- -0.87215 -0.86738 -0.85175 -0.81531 -0.79039 Alpha occ. eigenvalues -- -0.78436 -0.76127 -0.75984 -0.75747 -0.75648 Alpha occ. eigenvalues -- -0.74205 -0.74003 -0.73333 -0.72353 -0.66709 Alpha occ. eigenvalues -- -0.65954 -0.62192 -0.61724 -0.61488 -0.61221 Alpha occ. eigenvalues -- -0.60886 -0.60023 -0.59685 -0.57598 -0.54256 Alpha occ. eigenvalues -- -0.53355 -0.52952 -0.51529 -0.50938 -0.49018 Alpha occ. eigenvalues -- -0.48215 -0.47013 -0.46765 -0.46379 -0.46208 Alpha occ. eigenvalues -- -0.45755 -0.45023 -0.44716 -0.44556 -0.44404 Alpha occ. eigenvalues -- -0.43461 -0.43180 -0.42527 -0.42122 -0.41978 Alpha occ. eigenvalues -- -0.41689 -0.41115 -0.40284 -0.39292 -0.38999 Alpha occ. eigenvalues -- -0.38588 -0.38392 -0.37814 -0.37618 -0.36729 Alpha occ. eigenvalues -- -0.36406 -0.35954 -0.35709 -0.35530 -0.34910 Alpha occ. eigenvalues -- -0.34504 -0.33866 -0.32479 -0.31637 -0.31014 Alpha occ. eigenvalues -- -0.29818 -0.28846 -0.27386 -0.26875 -0.26645 Alpha occ. eigenvalues -- -0.26575 -0.26310 -0.25098 -0.24723 -0.24182 Alpha occ. eigenvalues -- -0.22853 Alpha virt. eigenvalues -- -0.04127 -0.03312 -0.02691 -0.02626 -0.02374 Alpha virt. eigenvalues -- -0.02106 -0.01509 -0.01336 -0.00778 -0.00343 Alpha virt. eigenvalues -- 0.00342 0.00386 0.00541 0.01575 0.01622 Alpha virt. eigenvalues -- 0.02128 0.02664 0.02875 0.03214 0.03294 Alpha virt. eigenvalues -- 0.03645 0.03987 0.04531 0.04702 0.04781 Alpha virt. eigenvalues -- 0.05134 0.05579 0.05911 0.05968 0.06132 Alpha virt. eigenvalues -- 0.06700 0.06944 0.07299 0.07464 0.07635 Alpha virt. eigenvalues -- 0.07953 0.08032 0.08305 0.08511 0.08884 Alpha virt. eigenvalues -- 0.09033 0.09194 0.09567 0.09861 0.09922 Alpha virt. eigenvalues -- 0.10051 0.10285 0.10941 0.11221 0.11489 Alpha virt. eigenvalues -- 0.11588 0.11747 0.11898 0.12128 0.12391 Alpha virt. eigenvalues -- 0.12521 0.12615 0.12940 0.13337 0.13465 Alpha virt. eigenvalues -- 0.13622 0.13877 0.14323 0.14450 0.14666 Alpha virt. eigenvalues -- 0.14957 0.15246 0.15562 0.15703 0.16043 Alpha virt. eigenvalues -- 0.16127 0.16188 0.16508 0.16624 0.16911 Alpha virt. eigenvalues -- 0.17122 0.17387 0.17603 0.17658 0.17783 Alpha virt. eigenvalues -- 0.18083 0.18222 0.18389 0.18549 0.18671 Alpha virt. eigenvalues -- 0.18817 0.19004 0.19226 0.19390 0.19522 Alpha virt. eigenvalues -- 0.19740 0.19919 0.19987 0.20261 0.20505 Alpha virt. eigenvalues -- 0.20627 0.20685 0.20982 0.21148 0.21441 Alpha virt. eigenvalues -- 0.21688 0.21748 0.22053 0.22184 0.22552 Alpha virt. eigenvalues -- 0.22712 0.22917 0.23211 0.23304 0.23559 Alpha virt. eigenvalues -- 0.23614 0.23758 0.24213 0.24510 0.24561 Alpha virt. eigenvalues -- 0.24848 0.25194 0.25226 0.25319 0.25569 Alpha virt. eigenvalues -- 0.25751 0.26164 0.26327 0.26619 0.26876 Alpha virt. eigenvalues -- 0.26977 0.27078 0.27378 0.27543 0.27780 Alpha virt. eigenvalues -- 0.27944 0.28427 0.28508 0.28663 0.28810 Alpha virt. eigenvalues -- 0.29119 0.29464 0.29537 0.29822 0.30153 Alpha virt. eigenvalues -- 0.30357 0.30533 0.30775 0.31158 0.31299 Alpha virt. eigenvalues -- 0.31585 0.31981 0.32191 0.32356 0.32716 Alpha virt. eigenvalues -- 0.33025 0.33131 0.33247 0.33722 0.34082 Alpha virt. eigenvalues -- 0.34569 0.34770 0.34974 0.35359 0.35542 Alpha virt. eigenvalues -- 0.35821 0.36058 0.36805 0.37067 0.37299 Alpha virt. eigenvalues -- 0.37650 0.37719 0.38028 0.38547 0.38982 Alpha virt. eigenvalues -- 0.39215 0.40141 0.40758 0.41208 0.41448 Alpha virt. eigenvalues -- 0.41563 0.42278 0.42690 0.43302 0.43688 Alpha virt. eigenvalues -- 0.44047 0.44356 0.44871 0.45299 0.46118 Alpha virt. eigenvalues -- 0.46795 0.46959 0.47703 0.47961 0.48339 Alpha virt. eigenvalues -- 0.48971 0.49466 0.49892 0.50004 0.50420 Alpha virt. eigenvalues -- 0.50853 0.51094 0.51246 0.51703 0.51851 Alpha virt. eigenvalues -- 0.51918 0.52421 0.52551 0.52855 0.52965 Alpha virt. eigenvalues -- 0.53388 0.53596 0.53860 0.54277 0.54570 Alpha virt. eigenvalues -- 0.54959 0.55197 0.55579 0.55978 0.56438 Alpha virt. eigenvalues -- 0.56806 0.57066 0.57434 0.57790 0.57887 Alpha virt. eigenvalues -- 0.58281 0.58927 0.59261 0.59753 0.59868 Alpha virt. eigenvalues -- 0.60369 0.60482 0.60895 0.61044 0.61367 Alpha virt. eigenvalues -- 0.61839 0.62039 0.62241 0.62503 0.62619 Alpha virt. eigenvalues -- 0.63038 0.63782 0.64082 0.64327 0.64614 Alpha virt. eigenvalues -- 0.64699 0.64879 0.65098 0.65454 0.65632 Alpha virt. eigenvalues -- 0.65993 0.66139 0.66511 0.66813 0.66924 Alpha virt. eigenvalues -- 0.67195 0.67363 0.67673 0.67824 0.68114 Alpha virt. eigenvalues -- 0.68519 0.68649 0.68973 0.69184 0.69498 Alpha virt. eigenvalues -- 0.69879 0.69981 0.70659 0.70824 0.71347 Alpha virt. eigenvalues -- 0.71588 0.71740 0.71950 0.72012 0.72795 Alpha virt. eigenvalues -- 0.72933 0.73228 0.73637 0.73853 0.74137 Alpha virt. eigenvalues -- 0.74238 0.74633 0.75292 0.75389 0.75726 Alpha virt. eigenvalues -- 0.76049 0.76391 0.77150 0.77244 0.77510 Alpha virt. eigenvalues -- 0.77628 0.78020 0.78472 0.78642 0.79008 Alpha virt. eigenvalues -- 0.79457 0.79684 0.79917 0.80074 0.80248 Alpha virt. eigenvalues -- 0.80567 0.80717 0.80847 0.81164 0.81405 Alpha virt. eigenvalues -- 0.81555 0.81892 0.82205 0.82345 0.82614 Alpha virt. eigenvalues -- 0.82790 0.83357 0.83644 0.83887 0.84273 Alpha virt. eigenvalues -- 0.84382 0.84513 0.84807 0.84987 0.85106 Alpha virt. eigenvalues -- 0.85681 0.86191 0.86405 0.86648 0.87112 Alpha virt. eigenvalues -- 0.87285 0.87545 0.87962 0.88519 0.89226 Alpha virt. eigenvalues -- 0.89754 0.90119 0.90476 0.90792 0.91170 Alpha virt. eigenvalues -- 0.91577 0.92947 0.93423 0.94092 0.94189 Alpha virt. eigenvalues -- 0.94613 0.94934 0.95660 0.96026 0.96970 Alpha virt. eigenvalues -- 0.97437 0.97971 0.98854 0.99306 0.99880 Alpha virt. eigenvalues -- 1.00649 1.01422 1.02241 1.02587 1.02926 Alpha virt. eigenvalues -- 1.03525 1.04135 1.04768 1.05419 1.05770 Alpha virt. eigenvalues -- 1.05828 1.06485 1.08045 1.08076 1.08243 Alpha virt. eigenvalues -- 1.09786 1.09956 1.10203 1.10695 1.11972 Alpha virt. eigenvalues -- 1.12755 1.13405 1.14530 1.14906 1.15366 Alpha virt. eigenvalues -- 1.15970 1.16842 1.17366 1.17487 1.17819 Alpha virt. eigenvalues -- 1.18289 1.18927 1.19191 1.19619 1.20644 Alpha virt. eigenvalues -- 1.21009 1.21311 1.22716 1.22778 1.23518 Alpha virt. eigenvalues -- 1.24051 1.24564 1.25110 1.25370 1.25893 Alpha virt. eigenvalues -- 1.25978 1.26235 1.27284 1.27959 1.28982 Alpha virt. eigenvalues -- 1.29427 1.29462 1.30600 1.30791 1.31228 Alpha virt. eigenvalues -- 1.31675 1.32171 1.32469 1.32589 1.33031 Alpha virt. eigenvalues -- 1.33275 1.33710 1.33909 1.34761 1.34925 Alpha virt. eigenvalues -- 1.35386 1.35638 1.35807 1.36073 1.36382 Alpha virt. eigenvalues -- 1.36843 1.37419 1.37445 1.37976 1.38306 Alpha virt. eigenvalues -- 1.38859 1.39439 1.39612 1.40119 1.40323 Alpha virt. eigenvalues -- 1.40940 1.41646 1.42023 1.42602 1.42764 Alpha virt. eigenvalues -- 1.43773 1.44461 1.44947 1.46681 1.47165 Alpha virt. eigenvalues -- 1.47805 1.48519 1.49283 1.49963 1.50104 Alpha virt. eigenvalues -- 1.50697 1.51298 1.52432 1.52639 1.53655 Alpha virt. eigenvalues -- 1.54063 1.54882 1.55482 1.56014 1.56126 Alpha virt. eigenvalues -- 1.56687 1.57244 1.57364 1.57477 1.57881 Alpha virt. eigenvalues -- 1.58645 1.58883 1.59740 1.60305 1.60823 Alpha virt. eigenvalues -- 1.61341 1.61514 1.61795 1.62507 1.63973 Alpha virt. eigenvalues -- 1.64193 1.64638 1.65180 1.65734 1.67076 Alpha virt. eigenvalues -- 1.67448 1.68037 1.68778 1.69507 1.69754 Alpha virt. eigenvalues -- 1.70857 1.72040 1.73321 1.73499 1.74056 Alpha virt. eigenvalues -- 1.75700 1.76112 1.78691 1.79363 1.80053 Alpha virt. eigenvalues -- 1.80281 1.81201 1.81969 1.82463 1.83450 Alpha virt. eigenvalues -- 1.84889 1.86283 1.86371 1.86893 1.88126 Alpha virt. eigenvalues -- 1.88781 1.89564 1.89854 1.91010 1.91757 Alpha virt. eigenvalues -- 1.92497 1.93376 1.94165 1.95762 1.96227 Alpha virt. eigenvalues -- 1.96933 1.99473 2.00085 2.00320 2.01121 Alpha virt. eigenvalues -- 2.01550 2.02034 2.03212 2.03608 2.04513 Alpha virt. eigenvalues -- 2.05551 2.05934 2.08785 2.10166 2.11591 Alpha virt. eigenvalues -- 2.13222 2.13700 2.13933 2.15458 2.16407 Alpha virt. eigenvalues -- 2.17442 2.18825 2.19426 2.22046 2.23450 Alpha virt. eigenvalues -- 2.25131 2.25759 2.26257 2.26925 2.27992 Alpha virt. eigenvalues -- 2.28642 2.29508 2.30979 2.31655 2.33558 Alpha virt. eigenvalues -- 2.33874 2.34668 2.35493 2.35791 2.37058 Alpha virt. eigenvalues -- 2.38569 2.38891 2.39338 2.40487 2.40915 Alpha virt. eigenvalues -- 2.42787 2.44755 2.46149 2.46172 2.47515 Alpha virt. eigenvalues -- 2.48109 2.48883 2.50835 2.52234 2.52601 Alpha virt. eigenvalues -- 2.54014 2.54918 2.55920 2.57500 2.58295 Alpha virt. eigenvalues -- 2.59187 2.60238 2.61357 2.62904 2.65401 Alpha virt. eigenvalues -- 2.65996 2.66620 2.66658 2.67652 2.67686 Alpha virt. eigenvalues -- 2.69412 2.69780 2.70969 2.72127 2.73112 Alpha virt. eigenvalues -- 2.73204 2.73349 2.74392 2.75259 2.75576 Alpha virt. eigenvalues -- 2.75946 2.76330 2.77032 2.77257 2.77735 Alpha virt. eigenvalues -- 2.78013 2.79053 2.79430 2.80317 2.80757 Alpha virt. eigenvalues -- 2.81258 2.82419 2.84326 2.84765 2.85178 Alpha virt. eigenvalues -- 2.85393 2.85695 2.85772 2.86245 2.86724 Alpha virt. eigenvalues -- 2.87300 2.88086 2.89550 2.90158 2.90603 Alpha virt. eigenvalues -- 2.91405 2.92260 2.92974 2.93293 2.93722 Alpha virt. eigenvalues -- 2.94544 2.95187 2.95340 2.95459 2.96321 Alpha virt. eigenvalues -- 2.97075 2.98427 2.99122 2.99552 3.00496 Alpha virt. eigenvalues -- 3.01958 3.02165 3.02887 3.04176 3.06199 Alpha virt. eigenvalues -- 3.06475 3.08339 3.09075 3.10593 3.12291 Alpha virt. eigenvalues -- 3.13026 3.13260 3.13471 3.14172 3.14323 Alpha virt. eigenvalues -- 3.14560 3.15275 3.16090 3.16334 3.17237 Alpha virt. eigenvalues -- 3.18525 3.18653 3.20266 3.21028 3.21525 Alpha virt. eigenvalues -- 3.22312 3.22832 3.23309 3.24135 3.24345 Alpha virt. eigenvalues -- 3.25117 3.25845 3.26053 3.26786 3.28396 Alpha virt. eigenvalues -- 3.29210 3.29566 3.30321 3.30379 3.31252 Alpha virt. eigenvalues -- 3.31536 3.32562 3.32964 3.33406 3.33784 Alpha virt. eigenvalues -- 3.34487 3.34697 3.35160 3.35906 3.36292 Alpha virt. eigenvalues -- 3.36447 3.37565 3.37926 3.38061 3.38399 Alpha virt. eigenvalues -- 3.39110 3.39258 3.39957 3.40425 3.41093 Alpha virt. eigenvalues -- 3.41568 3.42224 3.42761 3.43495 3.44376 Alpha virt. eigenvalues -- 3.45527 3.46232 3.47031 3.47486 3.48261 Alpha virt. eigenvalues -- 3.49293 3.49620 3.50388 3.50979 3.51295 Alpha virt. eigenvalues -- 3.52129 3.52596 3.52715 3.53374 3.54147 Alpha virt. eigenvalues -- 3.55055 3.55281 3.55905 3.56330 3.57202 Alpha virt. eigenvalues -- 3.57622 3.58275 3.58433 3.59112 3.59596 Alpha virt. eigenvalues -- 3.60048 3.60219 3.60744 3.60755 3.60889 Alpha virt. eigenvalues -- 3.61814 3.62404 3.62722 3.63182 3.63776 Alpha virt. eigenvalues -- 3.64096 3.64909 3.65349 3.65526 3.66738 Alpha virt. eigenvalues -- 3.67125 3.67519 3.67833 3.68779 3.69184 Alpha virt. eigenvalues -- 3.70677 3.70737 3.71461 3.72209 3.72731 Alpha virt. eigenvalues -- 3.73039 3.73390 3.73822 3.75053 3.75472 Alpha virt. eigenvalues -- 3.76018 3.76395 3.76605 3.77722 3.77867 Alpha virt. eigenvalues -- 3.78317 3.78770 3.79138 3.79449 3.79705 Alpha virt. eigenvalues -- 3.80694 3.81122 3.82287 3.83287 3.83627 Alpha virt. eigenvalues -- 3.84336 3.84603 3.85658 3.87816 3.88420 Alpha virt. eigenvalues -- 3.88648 3.88889 3.90144 3.90733 3.91092 Alpha virt. eigenvalues -- 3.91512 3.92088 3.92230 3.92995 3.93723 Alpha virt. eigenvalues -- 3.93967 3.94206 3.95165 3.95656 3.96437 Alpha virt. eigenvalues -- 3.96675 3.97221 3.97630 3.97942 3.98563 Alpha virt. eigenvalues -- 3.98887 3.99395 4.00049 4.01624 4.01962 Alpha virt. eigenvalues -- 4.02211 4.03526 4.04782 4.05523 4.05921 Alpha virt. eigenvalues -- 4.09652 4.10492 4.13342 4.13502 4.15465 Alpha virt. eigenvalues -- 4.16686 4.18712 4.22405 4.23441 4.25617 Alpha virt. eigenvalues -- 4.26695 4.28151 4.31118 4.33513 4.37247 Alpha virt. eigenvalues -- 4.44711 4.47639 4.47904 4.48532 4.51248 Alpha virt. eigenvalues -- 4.53820 4.54532 4.55263 4.58190 4.64339 Alpha virt. eigenvalues -- 4.64896 4.65457 4.67023 4.68261 4.79669 Alpha virt. eigenvalues -- 4.82325 4.83718 4.84867 4.85488 4.85971 Alpha virt. eigenvalues -- 4.86975 4.88540 5.27648 5.28174 5.28573 Alpha virt. eigenvalues -- 5.29487 5.32791 5.48622 5.75434 6.22875 Alpha virt. eigenvalues -- 6.26519 6.27356 6.42777 6.45111 7.00087 Alpha virt. eigenvalues -- 7.04846 7.12846 7.18713 7.20880 7.48609 Alpha virt. eigenvalues -- 7.58534 7.70435 7.83559 7.89616 14.48157 Alpha virt. eigenvalues -- 14.56052 14.62071 23.66718 23.71087 23.74678 Alpha virt. eigenvalues -- 23.76173 23.90024 24.00079 24.00465 24.00686 Alpha virt. eigenvalues -- 24.01443 24.01668 24.02172 24.02602 24.03265 Alpha virt. eigenvalues -- 24.04515 24.05999 24.07273 24.09479 24.10594 Alpha virt. eigenvalues -- 24.11038 24.11191 24.11659 24.12866 24.13024 Alpha virt. eigenvalues -- 24.13833 24.14150 24.15103 24.16289 24.20282 Alpha virt. eigenvalues -- 48.14076 50.15871 164.00233 289.79243 289.91383 Alpha virt. eigenvalues -- 290.119131020.98474 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.710130 2 O -0.239728 3 C 0.381309 4 C 0.012338 5 C -0.574968 6 H 0.121804 7 H 0.145272 8 H 0.130444 9 H 0.136969 10 C -0.648542 11 H 0.150350 12 H 0.141712 13 H 0.141041 14 C 0.464818 15 C -0.529585 16 C -0.191423 17 C -0.388911 18 C 0.457192 19 C -0.269946 20 H 0.141465 21 Br -0.065514 22 H 0.114074 23 H 0.087533 24 H 0.092280 25 C 1.010908 26 C -0.474838 27 C -0.525011 28 C -0.073658 29 C -0.373548 30 C -0.322043 31 H 0.124516 32 H 0.085395 33 H 0.086327 34 H 0.087919 35 H 0.140770 36 C 0.696589 37 C -0.279227 38 C -0.537632 39 C -0.066393 40 C -0.260575 41 C -0.313688 42 H 0.111525 43 H 0.080253 44 H 0.081080 45 H 0.082369 46 H 0.114630 47 C 0.424275 48 C -0.156068 49 C -0.121907 50 C 0.041681 51 C -0.375077 52 C -0.314888 53 H 0.112238 54 H 0.084990 55 H 0.086556 56 H 0.088220 57 H 0.134196 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.710130 2 O -0.239728 3 C 0.381309 4 C 0.149307 5 C -0.177448 10 C -0.215439 14 C 0.464818 15 C -0.437305 16 C -0.103889 17 C -0.274837 18 C 0.457192 19 C -0.128481 21 Br -0.065514 25 C 1.010908 26 C -0.334068 27 C -0.437091 28 C 0.012669 29 C -0.288153 30 C -0.197528 36 C 0.696589 37 C -0.164597 38 C -0.455263 39 C 0.014687 40 C -0.180322 41 C -0.202164 47 C 0.424275 48 C -0.021872 49 C -0.033687 50 C 0.128238 51 C -0.290087 52 C -0.202650 Electronic spatial extent (au): = 15181.9320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4690 Y= -2.2058 Z= 1.5833 Tot= 3.6699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.0393 YY= -193.9822 ZZ= -194.8925 XY= 1.1046 XZ= -0.9625 YZ= -0.5772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0680 YY= 2.9891 ZZ= 2.0788 XY= 1.1046 XZ= -0.9625 YZ= -0.5772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -92.4085 YYY= 50.1089 ZZZ= 14.1198 XYY= -68.8893 XXY= -39.1672 XXZ= 6.0053 XZZ= -31.1466 YZZ= 14.1009 YYZ= -5.7711 XYZ= 11.2870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10687.3470 YYYY= -4820.3204 ZZZZ= -3542.2474 XXXY= -234.0306 XXXZ= -68.9089 YYYX= -68.0913 YYYZ= -114.2510 ZZZX= 129.6189 ZZZY= 63.3469 XXYY= -2549.1770 XXZZ= -2466.0772 YYZZ= -1402.7073 XXYZ= -40.3703 YYXZ= -16.5331 ZZXY= -147.1959 N-N= 3.764932198076D+03 E-N=-1.718453998830D+04 KE= 4.065223896926D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-311+G(2d,p)\C28H26Br1O1P1\ANZOVINO \23-Sep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C28H26BrOP E isomer o xaphosphetane conf 2\\0,1\P,-0.0132296772,0.0075545774,-0.008273803\O, -0.0181979495,0.007785002,1.6814890704\C,1.4055095127,0.0189502801,1.9 884414002\C,1.9115982462,0.1025378378,0.536725021\C,2.9593325226,-0.89 73580248,0.0682596766\H,3.8936448782,-0.786957304,0.6306128681\H,2.634 845821,-1.9333304406,0.1674577231\H,3.2068325341,-0.740632439,-0.98409 19361\H,2.2704929377,1.1122009497,0.3362150065\C,1.7395340802,-1.25866 448,2.7620991608\H,1.1754552226,-1.2782436052,3.6963788322\H,1.4813448 449,-2.1451812311,2.1832130452\H,2.8021041306,-1.3031412746,3.00733995 44\C,1.7478871542,1.2408106956,2.8333054567\C,3.0847452298,1.579275115 ,3.0601614981\C,3.4154667967,2.6767547668,3.8433371057\C,2.4209265645, 3.4622483075,4.4197962182\C,1.0988339802,3.1185553811,4.1903913794\C,0 .7500451474,2.0243214785,3.4102778642\H,-0.2878300227,1.7789650677,3.2 428393572\Br,-0.2956027671,4.1858861409,4.9724381158\H,2.6724378325,4. 3195880905,5.0288945516\H,4.4559632668,2.9307062252,4.0078824465\H,3.8 758658616,0.9862572075,2.6163783132\C,0.0634368667,-1.6381016962,-0.86 22054028\C,-0.3156311292,-2.7560289568,-0.1135407496\C,-0.2456026497,- 4.0331251657,-0.6579223466\C,0.1906475603,-4.2125217293,-1.9669056164\ C,0.555562569,-3.1053657586,-2.7237348515\C,0.4992657165,-1.8271587928 ,-2.173816137\H,0.7799894465,-0.9812760455,-2.787124473\H,0.8841286712 ,-3.232023729,-3.7488088314\H,0.2384943178,-5.2065768378,-2.3952224315 \H,-0.5431797906,-4.8875948846,-0.0613826795\H,-0.6842980594,-2.626953 4824,0.8974202151\C,-1.9350612,0.0296173086,0.0531269734\C,-2.69207150 15,0.3269400027,1.1901707003\C,-4.0860113071,0.3420560233,1.1477722944 \C,-4.7561385744,0.0588066228,-0.0348435406\C,-4.0196980846,-0.2396840 192,-1.177838428\C,-2.6314791373,-0.2519776459,-1.1283662908\H,-2.0853 795078,-0.4870867993,-2.0345618514\H,-4.5268973225,-0.4646378801,-2.10 91795523\H,-5.8393981557,0.0681484484,-0.0680339078\H,-4.6447248858,0. 5755442929,2.047115182\H,-2.1944879838,0.5442253076,2.1232292131\C,0.1 105678794,1.4358463728,-1.2163015337\C,-0.8221523809,2.4757739282,-1.2 050816353\C,-0.6730531817,3.5808415831,-2.0389006474\C,0.3974438299,3. 6543644264,-2.9204088298\C,1.337486497,2.6281174887,-2.9415940174\C,1. 2070517244,1.5457727658,-2.0808409667\H,1.9776185215,0.7866502924,-2.0 845111246\H,2.1826521202,2.6774311868,-3.6182882803\H,0.5063225863,4.5 076456924,-3.5793324372\H,-1.4027014699,4.3810271604,-1.9999420512\H,- 1.6749169894,2.4304243316,-0.5421112701\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-4073.6680586\RMSD=6.414e-09\RMSF=2.535e-06\Dipole=0.8627632, -0.5459324,-1.0209474\Quadrupole=2.594782,-0.5213693,-2.0734127,0.0552 875,-0.1152511,-2.5425754\PG=C01 [X(C28H26Br1O1P1)]\\@ The archive entry for this job was punched. THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 5 days 11 hours 1 minutes 31.1 seconds. Elapsed time: 0 days 8 hours 14 minutes 14.9 seconds. File lengths (MBytes): RWF= 622 Int= 0 D2E= 0 Chk= 76 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 23 20:01:08 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" ----------------------------------------- C28H26BrOP E isomer oxaphosphetane conf 2 ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,-0.0132296772,0.0075545774,-0.008273803 O,0,-0.0181979495,0.007785002,1.6814890704 C,0,1.4055095127,0.0189502801,1.9884414002 C,0,1.9115982462,0.1025378378,0.536725021 C,0,2.9593325226,-0.8973580248,0.0682596766 H,0,3.8936448782,-0.786957304,0.6306128681 H,0,2.634845821,-1.9333304406,0.1674577231 H,0,3.2068325341,-0.740632439,-0.9840919361 H,0,2.2704929377,1.1122009497,0.3362150065 C,0,1.7395340802,-1.25866448,2.7620991608 H,0,1.1754552226,-1.2782436052,3.6963788322 H,0,1.4813448449,-2.1451812311,2.1832130452 H,0,2.8021041306,-1.3031412746,3.0073399544 C,0,1.7478871542,1.2408106956,2.8333054567 C,0,3.0847452298,1.579275115,3.0601614981 C,0,3.4154667967,2.6767547668,3.8433371057 C,0,2.4209265645,3.4622483075,4.4197962182 C,0,1.0988339802,3.1185553811,4.1903913794 C,0,0.7500451474,2.0243214785,3.4102778642 H,0,-0.2878300227,1.7789650677,3.2428393572 Br,0,-0.2956027671,4.1858861409,4.9724381158 H,0,2.6724378325,4.3195880905,5.0288945516 H,0,4.4559632668,2.9307062252,4.0078824465 H,0,3.8758658616,0.9862572075,2.6163783132 C,0,0.0634368667,-1.6381016962,-0.8622054028 C,0,-0.3156311292,-2.7560289568,-0.1135407496 C,0,-0.2456026497,-4.0331251657,-0.6579223466 C,0,0.1906475603,-4.2125217293,-1.9669056164 C,0,0.555562569,-3.1053657586,-2.7237348515 C,0,0.4992657165,-1.8271587928,-2.173816137 H,0,0.7799894465,-0.9812760455,-2.787124473 H,0,0.8841286712,-3.232023729,-3.7488088314 H,0,0.2384943178,-5.2065768378,-2.3952224315 H,0,-0.5431797906,-4.8875948846,-0.0613826795 H,0,-0.6842980594,-2.6269534824,0.8974202151 C,0,-1.9350612,0.0296173086,0.0531269734 C,0,-2.6920715015,0.3269400027,1.1901707003 C,0,-4.0860113071,0.3420560233,1.1477722944 C,0,-4.7561385744,0.0588066228,-0.0348435406 C,0,-4.0196980846,-0.2396840192,-1.177838428 C,0,-2.6314791373,-0.2519776459,-1.1283662908 H,0,-2.0853795078,-0.4870867993,-2.0345618514 H,0,-4.5268973225,-0.4646378801,-2.1091795523 H,0,-5.8393981557,0.0681484484,-0.0680339078 H,0,-4.6447248858,0.5755442929,2.047115182 H,0,-2.1944879838,0.5442253076,2.1232292131 C,0,0.1105678794,1.4358463728,-1.2163015337 C,0,-0.8221523809,2.4757739282,-1.2050816353 C,0,-0.6730531817,3.5808415831,-2.0389006474 C,0,0.3974438299,3.6543644264,-2.9204088298 C,0,1.337486497,2.6281174887,-2.9415940174 C,0,1.2070517244,1.5457727658,-2.0808409667 H,0,1.9776185215,0.7866502924,-2.0845111246 H,0,2.1826521202,2.6774311868,-3.6182882803 H,0,0.5063225863,4.5076456924,-3.5793324372 H,0,-1.4027014699,4.3810271604,-1.9999420512 H,0,-1.6749169894,2.4304243316,-0.5421112701 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6898 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.0028 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.8556 calculate D2E/DX2 analytically ! ! R4 R(1,36) 1.9229 calculate D2E/DX2 analytically ! ! R5 R(1,47) 1.8747 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4565 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5397 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5305 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.5245 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5222 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0901 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0924 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0898 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0914 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3976 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.3937 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3882 calculate D2E/DX2 analytically ! ! R21 R(15,24) 1.0837 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3923 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.0836 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3852 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.0813 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.3884 calculate D2E/DX2 analytically ! ! R27 R(18,21) 1.9223 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.0795 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3978 calculate D2E/DX2 analytically ! ! R30 R(25,30) 1.395 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.39 calculate D2E/DX2 analytically ! ! R32 R(26,35) 1.0838 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.3914 calculate D2E/DX2 analytically ! ! R34 R(27,34) 1.0838 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.3899 calculate D2E/DX2 analytically ! ! R36 R(28,33) 1.0835 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.3926 calculate D2E/DX2 analytically ! ! R38 R(29,32) 1.0839 calculate D2E/DX2 analytically ! ! R39 R(30,31) 1.0819 calculate D2E/DX2 analytically ! ! R40 R(36,37) 1.398 calculate D2E/DX2 analytically ! ! R41 R(36,41) 1.4001 calculate D2E/DX2 analytically ! ! R42 R(37,38) 1.3947 calculate D2E/DX2 analytically ! ! R43 R(37,46) 1.0795 calculate D2E/DX2 analytically ! ! R44 R(38,39) 1.3885 calculate D2E/DX2 analytically ! ! R45 R(38,45) 1.0842 calculate D2E/DX2 analytically ! ! R46 R(39,40) 1.3921 calculate D2E/DX2 analytically ! ! R47 R(39,44) 1.0838 calculate D2E/DX2 analytically ! ! R48 R(40,41) 1.3892 calculate D2E/DX2 analytically ! ! R49 R(40,43) 1.0841 calculate D2E/DX2 analytically ! ! R50 R(41,42) 1.0838 calculate D2E/DX2 analytically ! ! R51 R(47,48) 1.397 calculate D2E/DX2 analytically ! ! R52 R(47,52) 1.4006 calculate D2E/DX2 analytically ! ! R53 R(48,49) 1.3924 calculate D2E/DX2 analytically ! ! R54 R(48,57) 1.0811 calculate D2E/DX2 analytically ! ! R55 R(49,50) 1.3887 calculate D2E/DX2 analytically ! ! R56 R(49,56) 1.0836 calculate D2E/DX2 analytically ! ! R57 R(50,51) 1.3919 calculate D2E/DX2 analytically ! ! R58 R(50,55) 1.0836 calculate D2E/DX2 analytically ! ! R59 R(51,52) 1.389 calculate D2E/DX2 analytically ! ! R60 R(51,54) 1.0838 calculate D2E/DX2 analytically ! ! R61 R(52,53) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 74.3771 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 117.4149 calculate D2E/DX2 analytically ! ! A3 A(2,1,36) 88.0017 calculate D2E/DX2 analytically ! ! A4 A(2,1,47) 130.1249 calculate D2E/DX2 analytically ! ! A5 A(4,1,25) 97.3298 calculate D2E/DX2 analytically ! ! A6 A(4,1,36) 162.0463 calculate D2E/DX2 analytically ! ! A7 A(4,1,47) 94.3444 calculate D2E/DX2 analytically ! ! A8 A(25,1,36) 93.7936 calculate D2E/DX2 analytically ! ! A9 A(25,1,47) 112.1108 calculate D2E/DX2 analytically ! ! A10 A(36,1,47) 94.4639 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 101.998 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 97.0659 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 108.2686 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 110.0283 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 116.7565 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 113.9044 calculate D2E/DX2 analytically ! ! A17 A(10,3,14) 109.8714 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 86.4508 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 123.1363 calculate D2E/DX2 analytically ! ! A20 A(1,4,9) 108.0761 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 118.7355 calculate D2E/DX2 analytically ! ! A22 A(3,4,9) 109.3851 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 108.9764 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 111.2642 calculate D2E/DX2 analytically ! ! A25 A(4,5,7) 113.0396 calculate D2E/DX2 analytically ! ! A26 A(4,5,8) 110.9894 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 107.6238 calculate D2E/DX2 analytically ! ! A28 A(6,5,8) 106.6595 calculate D2E/DX2 analytically ! ! A29 A(7,5,8) 106.9449 calculate D2E/DX2 analytically ! ! A30 A(3,10,11) 109.5639 calculate D2E/DX2 analytically ! ! A31 A(3,10,12) 111.0289 calculate D2E/DX2 analytically ! ! A32 A(3,10,13) 111.1053 calculate D2E/DX2 analytically ! ! A33 A(11,10,12) 108.5199 calculate D2E/DX2 analytically ! ! A34 A(11,10,13) 108.0629 calculate D2E/DX2 analytically ! ! A35 A(12,10,13) 108.4731 calculate D2E/DX2 analytically ! ! A36 A(3,14,15) 119.9274 calculate D2E/DX2 analytically ! ! A37 A(3,14,19) 121.2797 calculate D2E/DX2 analytically ! ! A38 A(15,14,19) 118.7838 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 120.7246 calculate D2E/DX2 analytically ! ! A40 A(14,15,24) 119.953 calculate D2E/DX2 analytically ! ! A41 A(16,15,24) 119.3208 calculate D2E/DX2 analytically ! ! A42 A(15,16,17) 120.6255 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 119.9797 calculate D2E/DX2 analytically ! ! A44 A(17,16,23) 119.3945 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 118.2451 calculate D2E/DX2 analytically ! ! A46 A(16,17,22) 120.9565 calculate D2E/DX2 analytically ! ! A47 A(18,17,22) 120.7982 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 121.8972 calculate D2E/DX2 analytically ! ! A49 A(17,18,21) 119.1583 calculate D2E/DX2 analytically ! ! A50 A(19,18,21) 118.9444 calculate D2E/DX2 analytically ! ! A51 A(14,19,18) 119.7236 calculate D2E/DX2 analytically ! ! A52 A(14,19,20) 119.7581 calculate D2E/DX2 analytically ! ! A53 A(18,19,20) 120.5174 calculate D2E/DX2 analytically ! ! A54 A(1,25,26) 116.8459 calculate D2E/DX2 analytically ! ! A55 A(1,25,30) 124.4567 calculate D2E/DX2 analytically ! ! A56 A(26,25,30) 118.6795 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 120.7542 calculate D2E/DX2 analytically ! ! A58 A(25,26,35) 119.7748 calculate D2E/DX2 analytically ! ! A59 A(27,26,35) 119.4632 calculate D2E/DX2 analytically ! ! A60 A(26,27,28) 120.1781 calculate D2E/DX2 analytically ! ! A61 A(26,27,34) 119.6676 calculate D2E/DX2 analytically ! ! A62 A(28,27,34) 120.1507 calculate D2E/DX2 analytically ! ! A63 A(27,28,29) 119.4654 calculate D2E/DX2 analytically ! ! A64 A(27,28,33) 120.2685 calculate D2E/DX2 analytically ! ! A65 A(29,28,33) 120.2646 calculate D2E/DX2 analytically ! ! A66 A(28,29,30) 120.3648 calculate D2E/DX2 analytically ! ! A67 A(28,29,32) 120.099 calculate D2E/DX2 analytically ! ! A68 A(30,29,32) 119.536 calculate D2E/DX2 analytically ! ! A69 A(25,30,29) 120.5505 calculate D2E/DX2 analytically ! ! A70 A(25,30,31) 120.538 calculate D2E/DX2 analytically ! ! A71 A(29,30,31) 118.9 calculate D2E/DX2 analytically ! ! A72 A(1,36,37) 124.7226 calculate D2E/DX2 analytically ! ! A73 A(1,36,41) 117.8964 calculate D2E/DX2 analytically ! ! A74 A(37,36,41) 117.3737 calculate D2E/DX2 analytically ! ! A75 A(36,37,38) 121.2519 calculate D2E/DX2 analytically ! ! A76 A(36,37,46) 119.7493 calculate D2E/DX2 analytically ! ! A77 A(38,37,46) 118.9979 calculate D2E/DX2 analytically ! ! A78 A(37,38,39) 120.402 calculate D2E/DX2 analytically ! ! A79 A(37,38,45) 119.4834 calculate D2E/DX2 analytically ! ! A80 A(39,38,45) 120.1146 calculate D2E/DX2 analytically ! ! A81 A(38,39,40) 119.1929 calculate D2E/DX2 analytically ! ! A82 A(38,39,44) 120.4452 calculate D2E/DX2 analytically ! ! A83 A(40,39,44) 120.3618 calculate D2E/DX2 analytically ! ! A84 A(39,40,41) 120.0876 calculate D2E/DX2 analytically ! ! A85 A(39,40,43) 120.1568 calculate D2E/DX2 analytically ! ! A86 A(41,40,43) 119.7556 calculate D2E/DX2 analytically ! ! A87 A(36,41,40) 121.6919 calculate D2E/DX2 analytically ! ! A88 A(36,41,42) 119.9055 calculate D2E/DX2 analytically ! ! A89 A(40,41,42) 118.4026 calculate D2E/DX2 analytically ! ! A90 A(1,47,48) 121.1897 calculate D2E/DX2 analytically ! ! A91 A(1,47,52) 120.612 calculate D2E/DX2 analytically ! ! A92 A(48,47,52) 117.9835 calculate D2E/DX2 analytically ! ! A93 A(47,48,49) 120.9647 calculate D2E/DX2 analytically ! ! A94 A(47,48,57) 120.0231 calculate D2E/DX2 analytically ! ! A95 A(49,48,57) 119.0122 calculate D2E/DX2 analytically ! ! A96 A(48,49,50) 120.3121 calculate D2E/DX2 analytically ! ! A97 A(48,49,56) 119.5014 calculate D2E/DX2 analytically ! ! A98 A(50,49,56) 120.1851 calculate D2E/DX2 analytically ! ! A99 A(49,50,51) 119.4233 calculate D2E/DX2 analytically ! ! A100 A(49,50,55) 120.3423 calculate D2E/DX2 analytically ! ! A101 A(51,50,55) 120.2315 calculate D2E/DX2 analytically ! ! A102 A(50,51,52) 120.1107 calculate D2E/DX2 analytically ! ! A103 A(50,51,54) 120.1736 calculate D2E/DX2 analytically ! ! A104 A(52,51,54) 119.7086 calculate D2E/DX2 analytically ! ! A105 A(47,52,51) 121.1423 calculate D2E/DX2 analytically ! ! A106 A(47,52,53) 120.311 calculate D2E/DX2 analytically ! ! A107 A(51,52,53) 118.5451 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -2.3731 calculate D2E/DX2 analytically ! ! D2 D(25,1,2,3) 87.8671 calculate D2E/DX2 analytically ! ! D3 D(36,1,2,3) -178.8951 calculate D2E/DX2 analytically ! ! D4 D(47,1,2,3) -84.7409 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 2.2 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,5) 124.5271 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,9) -107.0429 calculate D2E/DX2 analytically ! ! D8 D(25,1,4,3) -114.2914 calculate D2E/DX2 analytically ! ! D9 D(25,1,4,5) 8.0357 calculate D2E/DX2 analytically ! ! D10 D(25,1,4,9) 136.4657 calculate D2E/DX2 analytically ! ! D11 D(36,1,4,3) 13.5434 calculate D2E/DX2 analytically ! ! D12 D(36,1,4,5) 135.8705 calculate D2E/DX2 analytically ! ! D13 D(36,1,4,9) -95.6995 calculate D2E/DX2 analytically ! ! D14 D(47,1,4,3) 132.7313 calculate D2E/DX2 analytically ! ! D15 D(47,1,4,5) -104.9416 calculate D2E/DX2 analytically ! ! D16 D(47,1,4,9) 23.4883 calculate D2E/DX2 analytically ! ! D17 D(2,1,25,26) 20.0124 calculate D2E/DX2 analytically ! ! D18 D(2,1,25,30) -158.4217 calculate D2E/DX2 analytically ! ! D19 D(4,1,25,26) 96.1757 calculate D2E/DX2 analytically ! ! D20 D(4,1,25,30) -82.2584 calculate D2E/DX2 analytically ! ! D21 D(36,1,25,26) -69.7025 calculate D2E/DX2 analytically ! ! D22 D(36,1,25,30) 111.8634 calculate D2E/DX2 analytically ! ! D23 D(47,1,25,26) -166.0831 calculate D2E/DX2 analytically ! ! D24 D(47,1,25,30) 15.4828 calculate D2E/DX2 analytically ! ! D25 D(2,1,36,37) 14.5416 calculate D2E/DX2 analytically ! ! D26 D(2,1,36,41) -166.4721 calculate D2E/DX2 analytically ! ! D27 D(4,1,36,37) 3.6157 calculate D2E/DX2 analytically ! ! D28 D(4,1,36,41) -177.3979 calculate D2E/DX2 analytically ! ! D29 D(25,1,36,37) 131.8906 calculate D2E/DX2 analytically ! ! D30 D(25,1,36,41) -49.1231 calculate D2E/DX2 analytically ! ! D31 D(47,1,36,37) -115.5557 calculate D2E/DX2 analytically ! ! D32 D(47,1,36,41) 63.4307 calculate D2E/DX2 analytically ! ! D33 D(2,1,47,48) -58.2874 calculate D2E/DX2 analytically ! ! D34 D(2,1,47,52) 116.2795 calculate D2E/DX2 analytically ! ! D35 D(4,1,47,48) -131.4784 calculate D2E/DX2 analytically ! ! D36 D(4,1,47,52) 43.0885 calculate D2E/DX2 analytically ! ! D37 D(25,1,47,48) 128.7937 calculate D2E/DX2 analytically ! ! D38 D(25,1,47,52) -56.6394 calculate D2E/DX2 analytically ! ! D39 D(36,1,47,48) 32.8617 calculate D2E/DX2 analytically ! ! D40 D(36,1,47,52) -152.5714 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,4) 2.9961 calculate D2E/DX2 analytically ! ! D42 D(1,2,3,10) -118.245 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,14) 121.6671 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,1) -2.4771 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,5) -128.6764 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,9) 105.4457 calculate D2E/DX2 analytically ! ! D47 D(10,3,4,1) 112.1205 calculate D2E/DX2 analytically ! ! D48 D(10,3,4,5) -14.0789 calculate D2E/DX2 analytically ! ! D49 D(10,3,4,9) -139.9567 calculate D2E/DX2 analytically ! ! D50 D(14,3,4,1) -118.0985 calculate D2E/DX2 analytically ! ! D51 D(14,3,4,5) 115.7021 calculate D2E/DX2 analytically ! ! D52 D(14,3,4,9) -10.1757 calculate D2E/DX2 analytically ! ! D53 D(2,3,10,11) -61.287 calculate D2E/DX2 analytically ! ! D54 D(2,3,10,12) 58.5655 calculate D2E/DX2 analytically ! ! D55 D(2,3,10,13) 179.3801 calculate D2E/DX2 analytically ! ! D56 D(4,3,10,11) -169.4371 calculate D2E/DX2 analytically ! ! D57 D(4,3,10,12) -49.5846 calculate D2E/DX2 analytically ! ! D58 D(4,3,10,13) 71.2299 calculate D2E/DX2 analytically ! ! D59 D(14,3,10,11) 58.899 calculate D2E/DX2 analytically ! ! D60 D(14,3,10,12) 178.7515 calculate D2E/DX2 analytically ! ! D61 D(14,3,10,13) -60.4339 calculate D2E/DX2 analytically ! ! D62 D(2,3,14,15) -169.3588 calculate D2E/DX2 analytically ! ! D63 D(2,3,14,19) 11.755 calculate D2E/DX2 analytically ! ! D64 D(4,3,14,15) -61.6137 calculate D2E/DX2 analytically ! ! D65 D(4,3,14,19) 119.5002 calculate D2E/DX2 analytically ! ! D66 D(10,3,14,15) 71.5287 calculate D2E/DX2 analytically ! ! D67 D(10,3,14,19) -107.3575 calculate D2E/DX2 analytically ! ! D68 D(1,4,5,6) -168.7629 calculate D2E/DX2 analytically ! ! D69 D(1,4,5,7) -47.5277 calculate D2E/DX2 analytically ! ! D70 D(1,4,5,8) 72.6304 calculate D2E/DX2 analytically ! ! D71 D(3,4,5,6) -62.8837 calculate D2E/DX2 analytically ! ! D72 D(3,4,5,7) 58.3515 calculate D2E/DX2 analytically ! ! D73 D(3,4,5,8) 178.5096 calculate D2E/DX2 analytically ! ! D74 D(9,4,5,6) 63.19 calculate D2E/DX2 analytically ! ! D75 D(9,4,5,7) -175.5748 calculate D2E/DX2 analytically ! ! D76 D(9,4,5,8) -55.4167 calculate D2E/DX2 analytically ! ! D77 D(3,14,15,16) -179.0352 calculate D2E/DX2 analytically ! ! D78 D(3,14,15,24) 1.4146 calculate D2E/DX2 analytically ! ! D79 D(19,14,15,16) -0.1213 calculate D2E/DX2 analytically ! ! D80 D(19,14,15,24) -179.6715 calculate D2E/DX2 analytically ! ! D81 D(3,14,19,18) 179.0378 calculate D2E/DX2 analytically ! ! D82 D(3,14,19,20) -1.2929 calculate D2E/DX2 analytically ! ! D83 D(15,14,19,18) 0.1392 calculate D2E/DX2 analytically ! ! D84 D(15,14,19,20) 179.8086 calculate D2E/DX2 analytically ! ! D85 D(14,15,16,17) 0.05 calculate D2E/DX2 analytically ! ! D86 D(14,15,16,23) -179.741 calculate D2E/DX2 analytically ! ! D87 D(24,15,16,17) 179.603 calculate D2E/DX2 analytically ! ! D88 D(24,15,16,23) -0.188 calculate D2E/DX2 analytically ! ! D89 D(15,16,17,18) 0.0039 calculate D2E/DX2 analytically ! ! D90 D(15,16,17,22) -179.8595 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,18) 179.7962 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0672 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,19) 0.0157 calculate D2E/DX2 analytically ! ! D94 D(16,17,18,21) -179.9499 calculate D2E/DX2 analytically ! ! D95 D(22,17,18,19) 179.8794 calculate D2E/DX2 analytically ! ! D96 D(22,17,18,21) -0.0863 calculate D2E/DX2 analytically ! ! D97 D(17,18,19,14) -0.0887 calculate D2E/DX2 analytically ! ! D98 D(17,18,19,20) -179.7556 calculate D2E/DX2 analytically ! ! D99 D(21,18,19,14) 179.877 calculate D2E/DX2 analytically ! ! D100 D(21,18,19,20) 0.2101 calculate D2E/DX2 analytically ! ! D101 D(1,25,26,27) -177.7825 calculate D2E/DX2 analytically ! ! D102 D(1,25,26,35) 3.2448 calculate D2E/DX2 analytically ! ! D103 D(30,25,26,27) 0.7458 calculate D2E/DX2 analytically ! ! D104 D(30,25,26,35) -178.2269 calculate D2E/DX2 analytically ! ! D105 D(1,25,30,29) 178.3623 calculate D2E/DX2 analytically ! ! D106 D(1,25,30,31) -2.8858 calculate D2E/DX2 analytically ! ! D107 D(26,25,30,29) -0.0452 calculate D2E/DX2 analytically ! ! D108 D(26,25,30,31) 178.7067 calculate D2E/DX2 analytically ! ! D109 D(25,26,27,28) -0.7403 calculate D2E/DX2 analytically ! ! D110 D(25,26,27,34) 179.949 calculate D2E/DX2 analytically ! ! D111 D(35,26,27,28) 178.2356 calculate D2E/DX2 analytically ! ! D112 D(35,26,27,34) -1.0751 calculate D2E/DX2 analytically ! ! D113 D(26,27,28,29) 0.0226 calculate D2E/DX2 analytically ! ! D114 D(26,27,28,33) -179.5246 calculate D2E/DX2 analytically ! ! D115 D(34,27,28,29) 179.3299 calculate D2E/DX2 analytically ! ! D116 D(34,27,28,33) -0.2172 calculate D2E/DX2 analytically ! ! D117 D(27,28,29,30) 0.6752 calculate D2E/DX2 analytically ! ! D118 D(27,28,29,32) -179.1745 calculate D2E/DX2 analytically ! ! D119 D(33,28,29,30) -179.7777 calculate D2E/DX2 analytically ! ! D120 D(33,28,29,32) 0.3727 calculate D2E/DX2 analytically ! ! D121 D(28,29,30,25) -0.6658 calculate D2E/DX2 analytically ! ! D122 D(28,29,30,31) -179.4379 calculate D2E/DX2 analytically ! ! D123 D(32,29,30,25) 179.1847 calculate D2E/DX2 analytically ! ! D124 D(32,29,30,31) 0.4126 calculate D2E/DX2 analytically ! ! D125 D(1,36,37,38) 178.9924 calculate D2E/DX2 analytically ! ! D126 D(1,36,37,46) -1.3685 calculate D2E/DX2 analytically ! ! D127 D(41,36,37,38) 0.0012 calculate D2E/DX2 analytically ! ! D128 D(41,36,37,46) 179.6403 calculate D2E/DX2 analytically ! ! D129 D(1,36,41,40) -179.1079 calculate D2E/DX2 analytically ! ! D130 D(1,36,41,42) 0.8912 calculate D2E/DX2 analytically ! ! D131 D(37,36,41,40) -0.0461 calculate D2E/DX2 analytically ! ! D132 D(37,36,41,42) 179.953 calculate D2E/DX2 analytically ! ! D133 D(36,37,38,39) 0.0401 calculate D2E/DX2 analytically ! ! D134 D(36,37,38,45) 179.9446 calculate D2E/DX2 analytically ! ! D135 D(46,37,38,39) -179.6017 calculate D2E/DX2 analytically ! ! D136 D(46,37,38,45) 0.3028 calculate D2E/DX2 analytically ! ! D137 D(37,38,39,40) -0.0367 calculate D2E/DX2 analytically ! ! D138 D(37,38,39,44) 179.8605 calculate D2E/DX2 analytically ! ! D139 D(45,38,39,40) -179.9406 calculate D2E/DX2 analytically ! ! D140 D(45,38,39,44) -0.0434 calculate D2E/DX2 analytically ! ! D141 D(38,39,40,41) -0.0074 calculate D2E/DX2 analytically ! ! D142 D(38,39,40,43) 179.9098 calculate D2E/DX2 analytically ! ! D143 D(44,39,40,41) -179.9047 calculate D2E/DX2 analytically ! ! D144 D(44,39,40,43) 0.0125 calculate D2E/DX2 analytically ! ! D145 D(39,40,41,36) 0.0499 calculate D2E/DX2 analytically ! ! D146 D(39,40,41,42) -179.9492 calculate D2E/DX2 analytically ! ! D147 D(43,40,41,36) -179.8677 calculate D2E/DX2 analytically ! ! D148 D(43,40,41,42) 0.1332 calculate D2E/DX2 analytically ! ! D149 D(1,47,48,49) 175.3867 calculate D2E/DX2 analytically ! ! D150 D(1,47,48,57) -4.5794 calculate D2E/DX2 analytically ! ! D151 D(52,47,48,49) 0.6813 calculate D2E/DX2 analytically ! ! D152 D(52,47,48,57) -179.2848 calculate D2E/DX2 analytically ! ! D153 D(1,47,52,51) -177.328 calculate D2E/DX2 analytically ! ! D154 D(1,47,52,53) 2.194 calculate D2E/DX2 analytically ! ! D155 D(48,47,52,51) -2.5907 calculate D2E/DX2 analytically ! ! D156 D(48,47,52,53) 176.9314 calculate D2E/DX2 analytically ! ! D157 D(47,48,49,50) 1.3382 calculate D2E/DX2 analytically ! ! D158 D(47,48,49,56) -179.0732 calculate D2E/DX2 analytically ! ! D159 D(57,48,49,50) -178.6953 calculate D2E/DX2 analytically ! ! D160 D(57,48,49,56) 0.8933 calculate D2E/DX2 analytically ! ! D161 D(48,49,50,51) -1.4757 calculate D2E/DX2 analytically ! ! D162 D(48,49,50,55) 179.1415 calculate D2E/DX2 analytically ! ! D163 D(56,49,50,51) 178.9385 calculate D2E/DX2 analytically ! ! D164 D(56,49,50,55) -0.4443 calculate D2E/DX2 analytically ! ! D165 D(49,50,51,52) -0.4125 calculate D2E/DX2 analytically ! ! D166 D(49,50,51,54) -179.4386 calculate D2E/DX2 analytically ! ! D167 D(55,50,51,52) 178.971 calculate D2E/DX2 analytically ! ! D168 D(55,50,51,54) -0.0552 calculate D2E/DX2 analytically ! ! D169 D(50,51,52,47) 2.4872 calculate D2E/DX2 analytically ! ! D170 D(50,51,52,53) -177.0431 calculate D2E/DX2 analytically ! ! D171 D(54,51,52,47) -178.4821 calculate D2E/DX2 analytically ! ! D172 D(54,51,52,53) 1.9876 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 C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.224314 -0.132384 0.015622 2 8 0 -0.049958 -0.347233 -1.073137 3 6 0 -0.528311 -1.677008 -0.720767 4 6 0 0.428823 -1.915485 0.461441 5 6 0 1.240166 -3.202881 0.497956 6 1 0 0.588546 -4.081631 0.565475 7 1 0 1.877079 -3.330759 -0.377463 8 1 0 1.893109 -3.229191 1.373305 9 1 0 -0.120752 -1.816143 1.397672 10 6 0 -0.357868 -2.586781 -1.939652 11 1 0 -0.955425 -2.203050 -2.768581 12 1 0 0.684711 -2.627718 -2.254351 13 1 0 -0.693569 -3.602243 -1.722124 14 6 0 -1.998463 -1.614438 -0.322397 15 6 0 -2.609372 -2.725322 0.265767 16 6 0 -3.952120 -2.693369 0.616780 17 6 0 -4.717901 -1.553209 0.388676 18 6 0 -4.104237 -0.457486 -0.195694 19 6 0 -2.762818 -0.472128 -0.553405 20 1 0 -2.306131 0.396075 -1.004050 21 35 0 -5.136594 1.131068 -0.521242 22 1 0 -5.763644 -1.521672 0.662020 23 1 0 -4.412517 -3.560177 1.075993 24 1 0 -2.031545 -3.621605 0.458841 25 6 0 2.899586 -0.742460 -0.498703 26 6 0 3.107637 -0.937500 -1.867143 27 6 0 4.316681 -1.435883 -2.338372 28 6 0 5.344692 -1.733484 -1.449237 29 6 0 5.152016 -1.528780 -0.088090 30 6 0 3.935779 -1.043160 0.385546 31 1 0 3.814717 -0.883956 1.448781 32 1 0 5.950487 -1.744483 0.612404 33 1 0 6.290358 -2.114760 -1.815616 34 1 0 4.458679 -1.580986 -3.402944 35 1 0 2.325032 -0.682551 -2.572231 36 6 0 1.487514 1.615559 -0.741422 37 6 0 0.568429 2.273771 -1.563841 38 6 0 0.825488 3.552526 -2.057603 39 6 0 2.010277 4.203249 -1.740245 40 6 0 2.938056 3.564048 -0.922609 41 6 0 2.674832 2.290692 -0.433703 42 1 0 3.415778 1.818865 0.201174 43 1 0 3.868847 4.057086 -0.666108 44 1 0 2.211751 5.196075 -2.125399 45 1 0 0.092864 4.036070 -2.693953 46 1 0 -0.357175 1.786217 -1.830203 47 6 0 1.208965 0.477217 1.788423 48 6 0 0.697869 1.735278 2.116456 49 6 0 0.600940 2.145358 3.443520 50 6 0 1.039211 1.315725 4.467265 51 6 0 1.547915 0.057715 4.157517 52 6 0 1.606966 -0.363839 2.835328 53 1 0 1.961543 -1.364332 2.627140 54 1 0 1.884938 -0.603245 4.947580 55 1 0 0.976802 1.640010 5.499286 56 1 0 0.186802 3.120320 3.671867 57 1 0 0.369966 2.406498 1.334960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670315 0.0812969 0.0760901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.9321980756 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.89D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408798/Gau-73702.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66805863 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1018 NBasis= 1027 NAE= 126 NBE= 126 NFC= 0 NFV= 0 NROrb= 1018 NOA= 126 NOB= 126 NVA= 892 NVB= 892 **** Warning!!: The largest alpha MO coefficient is 0.12963854D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 58 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.12D-13 1.00D-09 XBig12= 4.21D+02 5.59D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.12D-13 1.00D-09 XBig12= 1.00D+02 1.73D+00. 171 vectors produced by pass 2 Test12= 1.12D-13 1.00D-09 XBig12= 1.01D+00 8.00D-02. 171 vectors produced by pass 3 Test12= 1.12D-13 1.00D-09 XBig12= 8.01D-03 6.44D-03. 171 vectors produced by pass 4 Test12= 1.12D-13 1.00D-09 XBig12= 3.10D-05 3.02D-04. 166 vectors produced by pass 5 Test12= 1.12D-13 1.00D-09 XBig12= 6.47D-08 1.44D-05. 55 vectors produced by pass 6 Test12= 1.12D-13 1.00D-09 XBig12= 1.06D-10 5.50D-07. 3 vectors produced by pass 7 Test12= 1.12D-13 1.00D-09 XBig12= 1.52D-13 2.16D-08. 1 vectors produced by pass 8 Test12= 1.12D-13 1.00D-09 XBig12= 2.63D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 1080 with 174 vectors. Isotropic polarizability for W= 0.000000 375.05 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) (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) (A) (A) (A) (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 -- -482.81365 -77.13344 -62.46786 -56.28768 -56.28383 Alpha occ. eigenvalues -- -56.28373 -19.12887 -10.23895 -10.23125 -10.19125 Alpha occ. eigenvalues -- -10.18988 -10.18883 -10.18648 -10.18585 -10.18479 Alpha occ. eigenvalues -- -10.18466 -10.18414 -10.18363 -10.18351 -10.18346 Alpha occ. eigenvalues -- -10.18293 -10.18242 -10.18196 -10.18185 -10.18131 Alpha occ. eigenvalues -- -10.18100 -10.16942 -10.16857 -10.16751 -10.16709 Alpha occ. eigenvalues -- -10.16534 -10.16531 -10.16479 -10.16424 -10.16289 Alpha occ. eigenvalues -- -8.68621 -6.61414 -6.51717 -6.50482 -6.50455 Alpha occ. eigenvalues -- -4.77723 -4.77650 -4.77330 -2.62757 -2.62395 Alpha occ. eigenvalues -- -2.62381 -2.61394 -2.61392 -1.03776 -0.88126 Alpha occ. eigenvalues -- -0.87215 -0.86738 -0.85175 -0.81531 -0.79039 Alpha occ. eigenvalues -- -0.78436 -0.76127 -0.75984 -0.75747 -0.75648 Alpha occ. eigenvalues -- -0.74205 -0.74003 -0.73333 -0.72353 -0.66709 Alpha occ. eigenvalues -- -0.65954 -0.62192 -0.61724 -0.61488 -0.61221 Alpha occ. eigenvalues -- -0.60886 -0.60023 -0.59685 -0.57598 -0.54256 Alpha occ. eigenvalues -- -0.53355 -0.52952 -0.51529 -0.50938 -0.49018 Alpha occ. eigenvalues -- -0.48215 -0.47013 -0.46765 -0.46379 -0.46208 Alpha occ. eigenvalues -- -0.45755 -0.45023 -0.44716 -0.44556 -0.44404 Alpha occ. eigenvalues -- -0.43461 -0.43180 -0.42527 -0.42122 -0.41978 Alpha occ. eigenvalues -- -0.41689 -0.41115 -0.40284 -0.39292 -0.38999 Alpha occ. eigenvalues -- -0.38588 -0.38392 -0.37814 -0.37618 -0.36729 Alpha occ. eigenvalues -- -0.36406 -0.35954 -0.35709 -0.35530 -0.34910 Alpha occ. eigenvalues -- -0.34504 -0.33866 -0.32479 -0.31637 -0.31014 Alpha occ. eigenvalues -- -0.29818 -0.28846 -0.27386 -0.26875 -0.26645 Alpha occ. eigenvalues -- -0.26575 -0.26310 -0.25098 -0.24723 -0.24182 Alpha occ. eigenvalues -- -0.22853 Alpha virt. eigenvalues -- -0.04127 -0.03312 -0.02691 -0.02626 -0.02374 Alpha virt. eigenvalues -- -0.02106 -0.01509 -0.01336 -0.00778 -0.00343 Alpha virt. eigenvalues -- 0.00342 0.00386 0.00541 0.01575 0.01622 Alpha virt. eigenvalues -- 0.02128 0.02664 0.02875 0.03214 0.03294 Alpha virt. eigenvalues -- 0.03645 0.03987 0.04531 0.04702 0.04781 Alpha virt. eigenvalues -- 0.05134 0.05579 0.05911 0.05968 0.06132 Alpha virt. eigenvalues -- 0.06700 0.06944 0.07299 0.07464 0.07635 Alpha virt. eigenvalues -- 0.07953 0.08032 0.08305 0.08511 0.08884 Alpha virt. eigenvalues -- 0.09033 0.09194 0.09567 0.09861 0.09922 Alpha virt. eigenvalues -- 0.10051 0.10285 0.10941 0.11221 0.11489 Alpha virt. eigenvalues -- 0.11588 0.11747 0.11898 0.12128 0.12391 Alpha virt. eigenvalues -- 0.12521 0.12615 0.12940 0.13337 0.13465 Alpha virt. eigenvalues -- 0.13622 0.13877 0.14323 0.14450 0.14666 Alpha virt. eigenvalues -- 0.14957 0.15246 0.15562 0.15703 0.16043 Alpha virt. eigenvalues -- 0.16127 0.16188 0.16508 0.16624 0.16911 Alpha virt. eigenvalues -- 0.17122 0.17387 0.17603 0.17658 0.17783 Alpha virt. eigenvalues -- 0.18083 0.18222 0.18389 0.18549 0.18671 Alpha virt. eigenvalues -- 0.18817 0.19004 0.19226 0.19390 0.19522 Alpha virt. eigenvalues -- 0.19740 0.19919 0.19987 0.20261 0.20505 Alpha virt. eigenvalues -- 0.20627 0.20685 0.20982 0.21148 0.21441 Alpha virt. eigenvalues -- 0.21688 0.21748 0.22053 0.22184 0.22552 Alpha virt. eigenvalues -- 0.22712 0.22917 0.23211 0.23304 0.23559 Alpha virt. eigenvalues -- 0.23614 0.23758 0.24213 0.24510 0.24561 Alpha virt. eigenvalues -- 0.24848 0.25194 0.25226 0.25319 0.25569 Alpha virt. eigenvalues -- 0.25751 0.26164 0.26327 0.26619 0.26876 Alpha virt. eigenvalues -- 0.26977 0.27078 0.27378 0.27543 0.27780 Alpha virt. eigenvalues -- 0.27944 0.28427 0.28508 0.28663 0.28810 Alpha virt. eigenvalues -- 0.29119 0.29464 0.29537 0.29822 0.30153 Alpha virt. eigenvalues -- 0.30357 0.30533 0.30775 0.31158 0.31299 Alpha virt. eigenvalues -- 0.31585 0.31981 0.32191 0.32356 0.32716 Alpha virt. eigenvalues -- 0.33025 0.33131 0.33247 0.33722 0.34082 Alpha virt. eigenvalues -- 0.34569 0.34770 0.34974 0.35359 0.35542 Alpha virt. eigenvalues -- 0.35821 0.36058 0.36805 0.37067 0.37299 Alpha virt. eigenvalues -- 0.37650 0.37719 0.38028 0.38547 0.38982 Alpha virt. eigenvalues -- 0.39215 0.40141 0.40758 0.41208 0.41448 Alpha virt. eigenvalues -- 0.41563 0.42278 0.42690 0.43302 0.43688 Alpha virt. eigenvalues -- 0.44047 0.44356 0.44871 0.45299 0.46118 Alpha virt. eigenvalues -- 0.46795 0.46959 0.47703 0.47961 0.48339 Alpha virt. eigenvalues -- 0.48971 0.49466 0.49892 0.50004 0.50420 Alpha virt. eigenvalues -- 0.50853 0.51094 0.51246 0.51703 0.51851 Alpha virt. eigenvalues -- 0.51918 0.52421 0.52551 0.52855 0.52965 Alpha virt. eigenvalues -- 0.53388 0.53596 0.53860 0.54277 0.54570 Alpha virt. eigenvalues -- 0.54959 0.55197 0.55579 0.55978 0.56438 Alpha virt. eigenvalues -- 0.56806 0.57066 0.57434 0.57790 0.57887 Alpha virt. eigenvalues -- 0.58281 0.58927 0.59261 0.59753 0.59868 Alpha virt. eigenvalues -- 0.60369 0.60482 0.60895 0.61044 0.61367 Alpha virt. eigenvalues -- 0.61839 0.62039 0.62241 0.62503 0.62619 Alpha virt. eigenvalues -- 0.63038 0.63782 0.64082 0.64327 0.64614 Alpha virt. eigenvalues -- 0.64699 0.64879 0.65098 0.65454 0.65632 Alpha virt. eigenvalues -- 0.65993 0.66139 0.66511 0.66813 0.66924 Alpha virt. eigenvalues -- 0.67195 0.67363 0.67673 0.67824 0.68114 Alpha virt. eigenvalues -- 0.68519 0.68649 0.68973 0.69184 0.69498 Alpha virt. eigenvalues -- 0.69879 0.69981 0.70659 0.70824 0.71347 Alpha virt. eigenvalues -- 0.71588 0.71740 0.71950 0.72012 0.72795 Alpha virt. eigenvalues -- 0.72933 0.73228 0.73637 0.73853 0.74137 Alpha virt. eigenvalues -- 0.74238 0.74633 0.75292 0.75389 0.75726 Alpha virt. eigenvalues -- 0.76049 0.76391 0.77150 0.77244 0.77510 Alpha virt. eigenvalues -- 0.77628 0.78020 0.78472 0.78642 0.79008 Alpha virt. eigenvalues -- 0.79457 0.79684 0.79917 0.80074 0.80248 Alpha virt. eigenvalues -- 0.80567 0.80717 0.80847 0.81164 0.81405 Alpha virt. eigenvalues -- 0.81555 0.81892 0.82205 0.82345 0.82614 Alpha virt. eigenvalues -- 0.82790 0.83357 0.83644 0.83887 0.84273 Alpha virt. eigenvalues -- 0.84382 0.84513 0.84807 0.84987 0.85106 Alpha virt. eigenvalues -- 0.85681 0.86191 0.86405 0.86648 0.87112 Alpha virt. eigenvalues -- 0.87285 0.87545 0.87962 0.88519 0.89226 Alpha virt. eigenvalues -- 0.89754 0.90119 0.90476 0.90792 0.91170 Alpha virt. eigenvalues -- 0.91577 0.92947 0.93423 0.94092 0.94189 Alpha virt. eigenvalues -- 0.94613 0.94934 0.95660 0.96026 0.96970 Alpha virt. eigenvalues -- 0.97437 0.97971 0.98854 0.99306 0.99880 Alpha virt. eigenvalues -- 1.00649 1.01422 1.02241 1.02587 1.02926 Alpha virt. eigenvalues -- 1.03525 1.04135 1.04768 1.05419 1.05770 Alpha virt. eigenvalues -- 1.05828 1.06485 1.08045 1.08076 1.08243 Alpha virt. eigenvalues -- 1.09786 1.09956 1.10203 1.10695 1.11972 Alpha virt. eigenvalues -- 1.12755 1.13405 1.14530 1.14906 1.15366 Alpha virt. eigenvalues -- 1.15970 1.16842 1.17366 1.17487 1.17819 Alpha virt. eigenvalues -- 1.18289 1.18927 1.19191 1.19619 1.20644 Alpha virt. eigenvalues -- 1.21009 1.21311 1.22716 1.22778 1.23518 Alpha virt. eigenvalues -- 1.24051 1.24564 1.25110 1.25370 1.25893 Alpha virt. eigenvalues -- 1.25978 1.26235 1.27284 1.27959 1.28982 Alpha virt. eigenvalues -- 1.29427 1.29462 1.30600 1.30791 1.31228 Alpha virt. eigenvalues -- 1.31675 1.32171 1.32469 1.32589 1.33031 Alpha virt. eigenvalues -- 1.33275 1.33710 1.33909 1.34761 1.34925 Alpha virt. eigenvalues -- 1.35386 1.35638 1.35807 1.36073 1.36382 Alpha virt. eigenvalues -- 1.36843 1.37419 1.37445 1.37976 1.38306 Alpha virt. eigenvalues -- 1.38859 1.39439 1.39612 1.40119 1.40323 Alpha virt. eigenvalues -- 1.40940 1.41646 1.42023 1.42602 1.42764 Alpha virt. eigenvalues -- 1.43773 1.44461 1.44947 1.46681 1.47165 Alpha virt. eigenvalues -- 1.47805 1.48519 1.49283 1.49963 1.50104 Alpha virt. eigenvalues -- 1.50697 1.51298 1.52432 1.52638 1.53655 Alpha virt. eigenvalues -- 1.54063 1.54882 1.55482 1.56014 1.56126 Alpha virt. eigenvalues -- 1.56687 1.57244 1.57364 1.57477 1.57881 Alpha virt. eigenvalues -- 1.58645 1.58883 1.59740 1.60305 1.60823 Alpha virt. eigenvalues -- 1.61341 1.61514 1.61795 1.62507 1.63973 Alpha virt. eigenvalues -- 1.64193 1.64638 1.65180 1.65734 1.67076 Alpha virt. eigenvalues -- 1.67448 1.68037 1.68778 1.69507 1.69754 Alpha virt. eigenvalues -- 1.70857 1.72040 1.73321 1.73499 1.74056 Alpha virt. eigenvalues -- 1.75700 1.76112 1.78691 1.79363 1.80053 Alpha virt. eigenvalues -- 1.80281 1.81201 1.81969 1.82463 1.83450 Alpha virt. eigenvalues -- 1.84889 1.86283 1.86371 1.86893 1.88126 Alpha virt. eigenvalues -- 1.88781 1.89564 1.89854 1.91010 1.91757 Alpha virt. eigenvalues -- 1.92497 1.93376 1.94165 1.95762 1.96227 Alpha virt. eigenvalues -- 1.96933 1.99473 2.00085 2.00320 2.01121 Alpha virt. eigenvalues -- 2.01550 2.02034 2.03212 2.03608 2.04513 Alpha virt. eigenvalues -- 2.05551 2.05934 2.08785 2.10166 2.11591 Alpha virt. eigenvalues -- 2.13222 2.13700 2.13933 2.15458 2.16407 Alpha virt. eigenvalues -- 2.17442 2.18825 2.19426 2.22046 2.23450 Alpha virt. eigenvalues -- 2.25131 2.25759 2.26257 2.26925 2.27992 Alpha virt. eigenvalues -- 2.28642 2.29508 2.30979 2.31655 2.33558 Alpha virt. eigenvalues -- 2.33874 2.34668 2.35493 2.35791 2.37058 Alpha virt. eigenvalues -- 2.38569 2.38891 2.39338 2.40487 2.40915 Alpha virt. eigenvalues -- 2.42787 2.44755 2.46149 2.46172 2.47515 Alpha virt. eigenvalues -- 2.48109 2.48883 2.50835 2.52234 2.52601 Alpha virt. eigenvalues -- 2.54014 2.54918 2.55920 2.57500 2.58295 Alpha virt. eigenvalues -- 2.59187 2.60238 2.61357 2.62904 2.65401 Alpha virt. eigenvalues -- 2.65996 2.66620 2.66658 2.67652 2.67686 Alpha virt. eigenvalues -- 2.69412 2.69780 2.70969 2.72127 2.73112 Alpha virt. eigenvalues -- 2.73204 2.73349 2.74392 2.75259 2.75576 Alpha virt. eigenvalues -- 2.75946 2.76330 2.77032 2.77257 2.77735 Alpha virt. eigenvalues -- 2.78013 2.79053 2.79430 2.80317 2.80757 Alpha virt. eigenvalues -- 2.81258 2.82419 2.84326 2.84765 2.85178 Alpha virt. eigenvalues -- 2.85393 2.85695 2.85772 2.86245 2.86724 Alpha virt. eigenvalues -- 2.87300 2.88086 2.89550 2.90158 2.90603 Alpha virt. eigenvalues -- 2.91405 2.92260 2.92974 2.93293 2.93722 Alpha virt. eigenvalues -- 2.94544 2.95187 2.95340 2.95459 2.96321 Alpha virt. eigenvalues -- 2.97075 2.98427 2.99122 2.99552 3.00496 Alpha virt. eigenvalues -- 3.01958 3.02165 3.02887 3.04176 3.06199 Alpha virt. eigenvalues -- 3.06475 3.08339 3.09075 3.10593 3.12291 Alpha virt. eigenvalues -- 3.13026 3.13260 3.13471 3.14172 3.14323 Alpha virt. eigenvalues -- 3.14560 3.15275 3.16090 3.16334 3.17237 Alpha virt. eigenvalues -- 3.18525 3.18653 3.20266 3.21028 3.21525 Alpha virt. eigenvalues -- 3.22312 3.22832 3.23309 3.24135 3.24345 Alpha virt. eigenvalues -- 3.25117 3.25845 3.26053 3.26786 3.28396 Alpha virt. eigenvalues -- 3.29210 3.29566 3.30321 3.30379 3.31252 Alpha virt. eigenvalues -- 3.31536 3.32562 3.32964 3.33406 3.33784 Alpha virt. eigenvalues -- 3.34487 3.34697 3.35160 3.35906 3.36292 Alpha virt. eigenvalues -- 3.36447 3.37565 3.37926 3.38061 3.38399 Alpha virt. eigenvalues -- 3.39110 3.39258 3.39957 3.40425 3.41093 Alpha virt. eigenvalues -- 3.41568 3.42224 3.42761 3.43495 3.44376 Alpha virt. eigenvalues -- 3.45527 3.46232 3.47031 3.47486 3.48261 Alpha virt. eigenvalues -- 3.49293 3.49620 3.50388 3.50979 3.51295 Alpha virt. eigenvalues -- 3.52129 3.52596 3.52715 3.53374 3.54147 Alpha virt. eigenvalues -- 3.55055 3.55281 3.55905 3.56330 3.57202 Alpha virt. eigenvalues -- 3.57622 3.58275 3.58433 3.59112 3.59596 Alpha virt. eigenvalues -- 3.60048 3.60219 3.60744 3.60755 3.60889 Alpha virt. eigenvalues -- 3.61814 3.62404 3.62722 3.63182 3.63776 Alpha virt. eigenvalues -- 3.64096 3.64909 3.65349 3.65526 3.66738 Alpha virt. eigenvalues -- 3.67125 3.67519 3.67833 3.68779 3.69184 Alpha virt. eigenvalues -- 3.70677 3.70737 3.71461 3.72209 3.72731 Alpha virt. eigenvalues -- 3.73039 3.73390 3.73822 3.75053 3.75472 Alpha virt. eigenvalues -- 3.76018 3.76395 3.76605 3.77722 3.77867 Alpha virt. eigenvalues -- 3.78317 3.78770 3.79138 3.79449 3.79705 Alpha virt. eigenvalues -- 3.80694 3.81122 3.82287 3.83287 3.83627 Alpha virt. eigenvalues -- 3.84336 3.84603 3.85658 3.87816 3.88420 Alpha virt. eigenvalues -- 3.88648 3.88889 3.90144 3.90733 3.91092 Alpha virt. eigenvalues -- 3.91512 3.92088 3.92230 3.92995 3.93723 Alpha virt. eigenvalues -- 3.93967 3.94206 3.95165 3.95656 3.96437 Alpha virt. eigenvalues -- 3.96675 3.97221 3.97630 3.97942 3.98563 Alpha virt. eigenvalues -- 3.98887 3.99395 4.00049 4.01624 4.01962 Alpha virt. eigenvalues -- 4.02211 4.03526 4.04782 4.05523 4.05921 Alpha virt. eigenvalues -- 4.09652 4.10492 4.13342 4.13502 4.15465 Alpha virt. eigenvalues -- 4.16686 4.18712 4.22405 4.23441 4.25617 Alpha virt. eigenvalues -- 4.26695 4.28151 4.31118 4.33513 4.37247 Alpha virt. eigenvalues -- 4.44711 4.47639 4.47904 4.48532 4.51248 Alpha virt. eigenvalues -- 4.53820 4.54532 4.55263 4.58190 4.64339 Alpha virt. eigenvalues -- 4.64896 4.65457 4.67023 4.68261 4.79669 Alpha virt. eigenvalues -- 4.82325 4.83718 4.84867 4.85488 4.85971 Alpha virt. eigenvalues -- 4.86975 4.88540 5.27648 5.28174 5.28573 Alpha virt. eigenvalues -- 5.29487 5.32791 5.48622 5.75434 6.22875 Alpha virt. eigenvalues -- 6.26519 6.27356 6.42777 6.45111 7.00087 Alpha virt. eigenvalues -- 7.04846 7.12846 7.18713 7.20880 7.48609 Alpha virt. eigenvalues -- 7.58534 7.70435 7.83559 7.89616 14.48157 Alpha virt. eigenvalues -- 14.56052 14.62071 23.66718 23.71087 23.74678 Alpha virt. eigenvalues -- 23.76173 23.90024 24.00079 24.00465 24.00686 Alpha virt. eigenvalues -- 24.01443 24.01668 24.02172 24.02602 24.03265 Alpha virt. eigenvalues -- 24.04515 24.05999 24.07273 24.09479 24.10594 Alpha virt. eigenvalues -- 24.11038 24.11191 24.11659 24.12866 24.13024 Alpha virt. eigenvalues -- 24.13833 24.14150 24.15103 24.16289 24.20282 Alpha virt. eigenvalues -- 48.14076 50.15871 164.00233 289.79243 289.91383 Alpha virt. eigenvalues -- 290.119131020.98474 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.710130 2 O -0.239727 3 C 0.381309 4 C 0.012338 5 C -0.574968 6 H 0.121804 7 H 0.145272 8 H 0.130444 9 H 0.136969 10 C -0.648542 11 H 0.150350 12 H 0.141712 13 H 0.141041 14 C 0.464818 15 C -0.529585 16 C -0.191423 17 C -0.388911 18 C 0.457193 19 C -0.269946 20 H 0.141465 21 Br -0.065514 22 H 0.114074 23 H 0.087533 24 H 0.092280 25 C 1.010908 26 C -0.474838 27 C -0.525011 28 C -0.073658 29 C -0.373548 30 C -0.322043 31 H 0.124516 32 H 0.085395 33 H 0.086327 34 H 0.087919 35 H 0.140770 36 C 0.696588 37 C -0.279228 38 C -0.537632 39 C -0.066393 40 C -0.260575 41 C -0.313689 42 H 0.111525 43 H 0.080253 44 H 0.081080 45 H 0.082369 46 H 0.114630 47 C 0.424275 48 C -0.156068 49 C -0.121907 50 C 0.041681 51 C -0.375077 52 C -0.314888 53 H 0.112238 54 H 0.084991 55 H 0.086556 56 H 0.088220 57 H 0.134196 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.710130 2 O -0.239727 3 C 0.381309 4 C 0.149308 5 C -0.177448 10 C -0.215439 14 C 0.464818 15 C -0.437306 16 C -0.103889 17 C -0.274837 18 C 0.457193 19 C -0.128481 21 Br -0.065514 25 C 1.010908 26 C -0.334068 27 C -0.437091 28 C 0.012669 29 C -0.288153 30 C -0.197528 36 C 0.696588 37 C -0.164598 38 C -0.455263 39 C 0.014687 40 C -0.180322 41 C -0.202164 47 C 0.424275 48 C -0.021872 49 C -0.033687 50 C 0.128238 51 C -0.290086 52 C -0.202650 APT charges: 1 1 P 2.020797 2 O -0.948793 3 C 0.449929 4 C -0.251388 5 C 0.022713 6 H -0.044676 7 H -0.004367 8 H -0.007915 9 H -0.031416 10 C -0.053538 11 H 0.005555 12 H -0.011583 13 H -0.001371 14 C 0.059885 15 C -0.123734 16 C 0.042036 17 C -0.184229 18 C 0.409540 19 C -0.214729 20 H 0.097099 21 Br -0.267268 22 H 0.057892 23 H 0.017222 24 H 0.044318 25 C -0.276588 26 C -0.100049 27 C 0.004693 28 C -0.042969 29 C -0.001944 30 C -0.073730 31 H 0.048104 32 H 0.019867 33 H 0.025507 34 H 0.021038 35 H 0.059015 36 C -0.325548 37 C -0.050642 38 C -0.023912 39 C -0.037258 40 C -0.017081 41 C -0.089592 42 H 0.041559 43 H 0.013999 44 H 0.019689 45 H 0.015856 46 H 0.054677 47 C -0.352433 48 C -0.063577 49 C -0.019797 50 C -0.025071 51 C -0.033738 52 C -0.049103 53 H 0.045502 54 H 0.020826 55 H 0.026275 56 H 0.023791 57 H 0.060653 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.020797 2 O -0.948793 3 C 0.449929 4 C -0.282804 5 C -0.034245 10 C -0.060937 14 C 0.059885 15 C -0.079416 16 C 0.059258 17 C -0.126337 18 C 0.409540 19 C -0.117630 21 Br -0.267268 25 C -0.276588 26 C -0.041034 27 C 0.025731 28 C -0.017462 29 C 0.017923 30 C -0.025625 36 C -0.325548 37 C 0.004034 38 C -0.008056 39 C -0.017568 40 C -0.003082 41 C -0.048034 47 C -0.352433 48 C -0.002924 49 C 0.003995 50 C 0.001204 51 C -0.012912 52 C -0.003600 Electronic spatial extent (au): = 15181.9319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4690 Y= -2.2058 Z= 1.5833 Tot= 3.6699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.0392 YY= -193.9821 ZZ= -194.8925 XY= 1.1046 XZ= -0.9625 YZ= -0.5772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0679 YY= 2.9891 ZZ= 2.0788 XY= 1.1046 XZ= -0.9625 YZ= -0.5772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -92.4082 YYY= 50.1091 ZZZ= 14.1199 XYY= -68.8891 XXY= -39.1673 XXZ= 6.0052 XZZ= -31.1465 YZZ= 14.1010 YYZ= -5.7712 XYZ= 11.2870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10687.3444 YYYY= -4820.3194 ZZZZ= -3542.2465 XXXY= -234.0306 XXXZ= -68.9093 YYYX= -68.0909 YYYZ= -114.2512 ZZZX= 129.6190 ZZZY= 63.3471 XXYY= -2549.1766 XXZZ= -2466.0770 YYZZ= -1402.7070 XXYZ= -40.3702 YYXZ= -16.5332 ZZXY= -147.1958 N-N= 3.764932198076D+03 E-N=-1.718454000763D+04 KE= 4.065223897461D+03 Exact polarizability: 406.161 -25.156 376.484 -8.332 -12.709 342.512 Approx polarizability: 598.804 -52.757 607.767 12.335 -36.987 565.642 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5229 -0.0047 0.0050 0.0083 2.1112 4.3087 Low frequencies --- 8.6197 22.6325 25.5716 Diagonal vibrational polarizability: 36.8290117 30.5274657 34.6992793 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 -- 8.5152 22.6306 25.5671 Red. masses -- 8.7949 4.9301 7.0823 Frc consts -- 0.0004 0.0015 0.0027 IR Inten -- 0.0488 0.1236 0.0099 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 -0.04 0.01 -0.03 -0.02 -0.02 -0.04 0.00 2 8 0.01 -0.02 -0.06 0.01 -0.03 -0.02 0.03 -0.11 -0.05 3 6 0.01 -0.03 -0.06 -0.01 -0.02 -0.00 0.02 -0.09 0.00 4 6 -0.00 -0.02 -0.05 0.04 -0.05 -0.04 -0.01 -0.04 0.03 5 6 0.01 -0.01 -0.03 0.06 -0.03 -0.11 0.02 -0.02 0.07 6 1 0.01 -0.01 -0.03 0.08 -0.05 -0.11 0.03 -0.03 0.07 7 1 0.02 -0.01 -0.02 0.03 0.00 -0.14 0.04 -0.03 0.09 8 1 -0.00 0.00 -0.02 0.10 -0.04 -0.14 -0.00 0.00 0.09 9 1 -0.02 -0.02 -0.06 0.07 -0.09 -0.02 -0.03 -0.03 0.02 10 6 0.04 -0.02 -0.06 -0.08 -0.02 -0.01 0.02 -0.14 0.05 11 1 0.05 -0.03 -0.07 -0.11 -0.01 0.02 0.04 -0.18 0.02 12 1 0.05 -0.01 -0.05 -0.10 -0.04 -0.06 0.03 -0.16 0.06 13 1 0.05 -0.03 -0.07 -0.09 -0.01 0.00 0.02 -0.13 0.09 14 6 0.01 -0.04 -0.08 0.01 0.02 0.06 0.01 -0.05 -0.02 15 6 -0.01 -0.08 -0.18 0.03 0.07 0.17 -0.04 -0.03 -0.03 16 6 -0.01 -0.08 -0.17 0.04 0.11 0.23 -0.04 0.03 -0.04 17 6 0.01 -0.05 -0.06 0.04 0.09 0.17 0.01 0.06 -0.04 18 6 0.03 -0.00 0.04 0.03 0.04 0.05 0.05 0.04 -0.03 19 6 0.03 0.00 0.03 0.01 0.00 -0.00 0.06 -0.02 -0.02 20 1 0.05 0.03 0.12 -0.00 -0.03 -0.09 0.09 -0.03 -0.01 21 35 0.07 0.05 0.20 0.02 0.02 -0.03 0.13 0.09 -0.03 22 1 0.01 -0.05 -0.06 0.06 0.12 0.21 0.00 0.10 -0.05 23 1 -0.03 -0.12 -0.26 0.06 0.15 0.31 -0.08 0.04 -0.05 24 1 -0.03 -0.11 -0.27 0.03 0.08 0.22 -0.08 -0.05 -0.03 25 6 0.01 0.00 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.01 26 6 0.06 -0.01 0.03 0.02 -0.01 -0.02 -0.02 -0.05 0.01 27 6 0.08 -0.01 0.07 0.03 0.02 -0.01 -0.01 -0.02 0.02 28 6 0.05 0.01 0.11 0.05 0.07 -0.01 0.02 0.06 0.02 29 6 0.01 0.03 0.10 0.05 0.09 -0.02 0.03 0.11 0.01 30 6 -0.01 0.02 0.06 0.04 0.05 -0.02 0.01 0.08 0.01 31 1 -0.05 0.03 0.05 0.04 0.07 -0.02 0.02 0.12 0.00 32 1 -0.02 0.04 0.13 0.06 0.12 -0.02 0.05 0.17 0.01 33 1 0.07 0.02 0.15 0.06 0.09 -0.01 0.03 0.09 0.02 34 1 0.11 -0.02 0.08 0.03 0.01 -0.01 -0.02 -0.06 0.02 35 1 0.08 -0.03 -0.00 0.01 -0.05 -0.02 -0.05 -0.12 0.02 36 6 0.00 -0.02 -0.06 -0.00 -0.02 -0.01 -0.10 -0.03 -0.00 37 6 0.04 -0.05 -0.12 0.03 -0.04 -0.07 -0.18 -0.04 0.09 38 6 0.06 -0.05 -0.14 0.04 -0.04 -0.06 -0.26 -0.01 0.10 39 6 0.03 -0.03 -0.09 -0.00 -0.01 0.01 -0.26 0.01 0.03 40 6 -0.01 -0.01 -0.02 -0.04 0.02 0.07 -0.17 0.02 -0.06 41 6 -0.02 0.00 -0.01 -0.04 0.01 0.06 -0.09 -0.00 -0.07 42 1 -0.05 0.02 0.04 -0.07 0.03 0.11 -0.03 0.00 -0.14 43 1 -0.03 0.01 0.02 -0.07 0.04 0.13 -0.17 0.04 -0.12 44 1 0.04 -0.04 -0.10 0.00 -0.01 0.02 -0.32 0.03 0.04 45 1 0.09 -0.08 -0.19 0.06 -0.06 -0.11 -0.33 -0.02 0.18 46 1 0.06 -0.06 -0.17 0.06 -0.07 -0.12 -0.18 -0.06 0.14 47 6 -0.08 0.01 -0.05 -0.04 -0.04 -0.02 -0.00 -0.03 0.01 48 6 -0.12 0.01 -0.09 -0.12 -0.08 -0.02 0.01 -0.03 0.02 49 6 -0.17 0.02 -0.09 -0.18 -0.10 -0.02 0.04 -0.02 0.02 50 6 -0.19 0.04 -0.07 -0.15 -0.08 -0.02 0.05 -0.03 0.01 51 6 -0.16 0.05 -0.03 -0.06 -0.05 -0.02 0.04 -0.03 0.00 52 6 -0.10 0.03 -0.03 -0.01 -0.03 -0.02 0.02 -0.03 -0.00 53 1 -0.08 0.04 -0.00 0.06 -0.01 -0.03 0.01 -0.03 -0.01 54 1 -0.18 0.06 -0.01 -0.04 -0.03 -0.02 0.06 -0.03 -0.01 55 1 -0.24 0.05 -0.07 -0.19 -0.10 -0.02 0.08 -0.03 0.01 56 1 -0.20 0.02 -0.12 -0.24 -0.13 -0.02 0.05 -0.02 0.03 57 1 -0.10 -0.01 -0.11 -0.15 -0.09 -0.02 -0.00 -0.02 0.02 4 5 6 A A A Frequencies -- 35.0519 45.0305 53.8105 Red. masses -- 4.2866 4.9750 4.0318 Frc consts -- 0.0031 0.0059 0.0069 IR Inten -- 0.0883 0.0228 0.0235 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.04 -0.03 -0.01 0.02 -0.01 -0.02 0.02 2 8 -0.00 0.02 -0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.02 3 6 -0.01 0.02 -0.05 -0.04 -0.00 0.00 -0.00 -0.03 0.02 4 6 0.01 -0.02 -0.08 -0.04 -0.02 -0.00 -0.00 -0.02 0.02 5 6 0.02 -0.02 -0.14 -0.03 -0.01 -0.03 0.00 -0.02 0.01 6 1 0.02 -0.02 -0.15 -0.02 -0.02 -0.04 0.00 -0.03 -0.01 7 1 -0.00 0.02 -0.16 -0.03 0.01 -0.03 0.01 -0.01 0.02 8 1 0.04 -0.04 -0.16 -0.02 -0.03 -0.03 -0.01 -0.04 0.02 9 1 0.03 -0.06 -0.07 -0.03 -0.03 0.00 -0.00 -0.03 0.02 10 6 -0.05 0.04 -0.08 -0.05 0.00 -0.01 0.01 -0.02 0.02 11 1 -0.07 0.07 -0.05 -0.05 0.01 -0.00 -0.00 -0.03 0.02 12 1 -0.06 0.04 -0.11 -0.05 0.00 -0.01 0.01 0.01 0.01 13 1 -0.05 0.04 -0.09 -0.05 0.00 -0.01 0.03 -0.03 0.02 14 6 0.00 0.02 -0.01 -0.04 0.00 -0.00 -0.00 -0.02 0.02 15 6 0.03 0.03 0.04 -0.05 -0.00 -0.02 -0.01 -0.01 0.03 16 6 0.04 0.03 0.09 -0.06 -0.00 -0.04 -0.01 0.01 0.03 17 6 0.02 0.02 0.08 -0.05 0.00 -0.04 0.00 0.01 0.02 18 6 -0.00 0.01 0.02 -0.04 0.01 -0.01 0.01 -0.00 0.01 19 6 -0.02 0.01 -0.02 -0.03 0.01 0.01 0.01 -0.02 0.01 20 1 -0.04 -0.00 -0.06 -0.02 0.01 0.03 0.02 -0.03 -0.00 21 35 -0.03 -0.01 0.01 -0.03 0.02 -0.00 0.04 0.01 -0.01 22 1 0.03 0.02 0.11 -0.05 0.00 -0.05 0.00 0.03 0.03 23 1 0.06 0.04 0.13 -0.07 -0.01 -0.06 -0.02 0.02 0.05 24 1 0.04 0.04 0.05 -0.06 -0.01 -0.03 -0.02 -0.01 0.04 25 6 0.02 0.00 0.02 -0.01 0.02 0.03 -0.01 0.00 0.00 26 6 0.08 -0.02 0.04 0.00 -0.01 0.04 0.05 0.23 -0.02 27 6 0.10 -0.03 0.10 0.04 0.07 0.05 0.06 0.28 -0.05 28 6 0.06 -0.02 0.15 0.07 0.19 0.06 0.01 0.11 -0.05 29 6 0.00 -0.00 0.14 0.05 0.21 0.06 -0.05 -0.13 -0.02 30 6 -0.02 0.01 0.08 0.01 0.12 0.04 -0.06 -0.18 0.00 31 1 -0.07 0.03 0.07 -0.01 0.15 0.04 -0.11 -0.36 0.02 32 1 -0.03 0.00 0.18 0.06 0.29 0.06 -0.09 -0.28 -0.02 33 1 0.08 -0.03 0.20 0.10 0.26 0.07 0.02 0.15 -0.07 34 1 0.15 -0.05 0.11 0.06 0.05 0.06 0.11 0.46 -0.07 35 1 0.12 -0.03 -0.00 -0.02 -0.09 0.03 0.09 0.36 -0.01 36 6 0.01 0.00 -0.04 -0.03 -0.02 0.01 -0.02 -0.02 0.01 37 6 -0.06 0.05 0.08 0.03 -0.07 -0.10 -0.02 -0.03 0.00 38 6 -0.09 0.06 0.09 0.08 -0.10 -0.18 -0.01 -0.05 -0.04 39 6 -0.04 0.02 -0.01 0.05 -0.09 -0.14 -0.00 -0.05 -0.07 40 6 0.03 -0.02 -0.12 -0.01 -0.03 -0.02 -0.00 -0.04 -0.06 41 6 0.05 -0.03 -0.13 -0.05 0.01 0.05 -0.01 -0.02 -0.02 42 1 0.10 -0.07 -0.22 -0.09 0.05 0.13 -0.01 -0.02 -0.02 43 1 0.06 -0.05 -0.20 -0.03 -0.01 0.02 0.01 -0.04 -0.08 44 1 -0.06 0.03 0.01 0.09 -0.12 -0.20 0.01 -0.07 -0.10 45 1 -0.14 0.10 0.18 0.12 -0.15 -0.27 -0.01 -0.06 -0.04 46 1 -0.10 0.08 0.15 0.05 -0.08 -0.14 -0.03 -0.03 0.02 47 6 -0.02 -0.01 -0.03 0.01 -0.04 0.03 -0.02 -0.01 0.02 48 6 0.10 0.04 -0.03 0.09 -0.02 0.06 0.04 0.02 0.01 49 6 0.12 0.03 -0.02 0.16 -0.03 0.07 0.04 0.04 0.00 50 6 0.02 -0.02 -0.03 0.16 -0.07 0.04 -0.02 0.02 0.01 51 6 -0.10 -0.07 -0.03 0.08 -0.09 0.01 -0.08 -0.01 0.03 52 6 -0.12 -0.06 -0.03 0.00 -0.08 -0.00 -0.08 -0.02 0.03 53 1 -0.20 -0.09 -0.04 -0.05 -0.09 -0.03 -0.13 -0.04 0.05 54 1 -0.18 -0.11 -0.03 0.07 -0.13 -0.02 -0.13 -0.02 0.04 55 1 0.03 -0.03 -0.02 0.22 -0.08 0.05 -0.02 0.03 0.01 56 1 0.21 0.07 -0.02 0.23 -0.01 0.10 0.09 0.06 -0.01 57 1 0.18 0.07 -0.02 0.09 0.01 0.09 0.08 0.03 -0.00 7 8 9 A A A Frequencies -- 64.2635 67.3677 83.1240 Red. masses -- 4.2616 5.0820 4.4516 Frc consts -- 0.0104 0.0136 0.0181 IR Inten -- 0.0553 0.0449 0.2383 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.01 -0.03 -0.01 -0.07 -0.03 0.04 0.00 0.00 2 8 -0.00 -0.01 -0.04 -0.02 -0.05 -0.02 0.00 0.03 0.04 3 6 0.00 -0.01 -0.04 -0.04 -0.04 -0.00 -0.01 0.03 0.03 4 6 0.01 -0.01 -0.04 -0.04 -0.04 -0.01 0.02 0.00 -0.00 5 6 0.02 -0.00 -0.06 -0.06 -0.05 0.01 0.00 -0.01 -0.04 6 1 0.02 -0.01 -0.07 -0.07 -0.04 0.02 -0.01 -0.00 -0.04 7 1 0.02 0.01 -0.06 -0.06 -0.08 0.01 -0.02 -0.01 -0.05 8 1 0.02 -0.01 -0.06 -0.06 -0.05 0.01 0.02 -0.03 -0.05 9 1 0.01 -0.03 -0.04 -0.03 -0.02 -0.00 0.05 0.01 0.02 10 6 -0.01 -0.01 -0.04 -0.06 -0.05 0.01 -0.03 0.06 0.01 11 1 -0.02 -0.01 -0.03 -0.06 -0.06 0.00 -0.05 0.07 0.03 12 1 -0.01 0.00 -0.05 -0.06 -0.07 0.00 -0.04 0.07 -0.01 13 1 0.00 -0.01 -0.04 -0.07 -0.05 0.02 -0.03 0.05 -0.01 14 6 0.00 -0.01 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.03 15 6 0.01 -0.00 0.01 -0.06 -0.01 -0.00 -0.02 0.03 -0.01 16 6 0.02 0.01 0.03 -0.06 -0.00 -0.00 -0.03 0.01 -0.05 17 6 0.02 0.01 0.03 -0.05 0.01 -0.00 -0.03 0.01 -0.06 18 6 0.01 -0.00 0.00 -0.04 0.00 0.00 -0.02 0.03 -0.00 19 6 0.00 -0.01 -0.02 -0.04 -0.01 0.00 -0.01 0.05 0.04 20 1 -0.00 -0.02 -0.04 -0.03 -0.01 0.00 -0.00 0.06 0.08 21 35 0.01 -0.00 -0.00 -0.03 0.01 0.01 -0.05 0.02 -0.00 22 1 0.03 0.02 0.05 -0.05 0.01 -0.01 -0.05 -0.01 -0.10 23 1 0.03 0.02 0.06 -0.06 0.00 -0.01 -0.04 -0.01 -0.09 24 1 0.02 0.00 0.01 -0.06 -0.02 -0.00 -0.02 0.02 -0.02 25 6 -0.00 0.01 0.01 0.01 -0.07 -0.01 0.05 0.00 0.02 26 6 0.04 0.04 0.01 0.05 -0.02 -0.01 0.11 0.06 0.02 27 6 0.02 -0.03 0.04 0.10 0.10 -0.00 0.11 0.04 0.05 28 6 -0.03 -0.12 0.07 0.11 0.16 0.01 0.06 -0.06 0.08 29 6 -0.07 -0.14 0.07 0.06 0.09 0.01 0.01 -0.11 0.08 30 6 -0.05 -0.07 0.04 0.01 -0.03 0.00 0.01 -0.08 0.05 31 1 -0.08 -0.09 0.03 -0.02 -0.07 0.00 -0.01 -0.11 0.05 32 1 -0.11 -0.21 0.10 0.06 0.13 0.02 -0.03 -0.18 0.10 33 1 -0.04 -0.18 0.10 0.15 0.26 0.01 0.06 -0.09 0.10 34 1 0.06 -0.01 0.04 0.14 0.15 -0.01 0.15 0.08 0.05 35 1 0.08 0.10 -0.01 0.05 -0.05 -0.02 0.15 0.12 -0.00 36 6 -0.03 0.01 -0.02 0.04 -0.08 -0.02 0.00 0.01 -0.01 37 6 0.02 -0.05 -0.13 0.03 -0.01 0.04 -0.04 -0.02 0.01 38 6 -0.00 -0.02 -0.08 0.03 0.03 0.15 -0.08 -0.03 -0.03 39 6 -0.09 0.06 0.09 0.03 0.01 0.20 -0.07 -0.01 -0.09 40 6 -0.15 0.11 0.19 0.04 -0.07 0.12 -0.03 0.02 -0.11 41 6 -0.11 0.08 0.13 0.05 -0.11 0.01 0.00 0.03 -0.06 42 1 -0.16 0.12 0.21 0.05 -0.16 -0.03 0.03 0.05 -0.08 43 1 -0.22 0.18 0.32 0.05 -0.09 0.15 -0.03 0.04 -0.16 44 1 -0.12 0.09 0.14 0.02 0.05 0.29 -0.09 -0.02 -0.13 45 1 0.04 -0.07 -0.17 0.02 0.09 0.20 -0.11 -0.05 -0.01 46 1 0.09 -0.11 -0.25 0.03 0.01 0.01 -0.04 -0.04 0.06 47 6 -0.02 0.01 -0.03 -0.02 -0.02 -0.05 0.04 -0.02 -0.00 48 6 0.02 0.02 -0.02 -0.05 -0.02 -0.11 -0.12 -0.09 0.02 49 6 0.11 0.05 -0.02 -0.00 0.06 -0.13 -0.14 -0.12 0.02 50 6 0.15 0.05 -0.03 0.09 0.15 -0.10 0.03 -0.05 0.00 51 6 0.08 0.03 -0.04 0.10 0.14 -0.04 0.20 0.02 -0.02 52 6 -0.01 0.01 -0.03 0.05 0.05 -0.02 0.20 0.03 -0.02 53 1 -0.05 -0.01 -0.03 0.06 0.05 0.03 0.30 0.07 -0.03 54 1 0.10 0.03 -0.04 0.16 0.20 -0.02 0.33 0.07 -0.03 55 1 0.23 0.08 -0.03 0.14 0.22 -0.12 0.03 -0.06 0.01 56 1 0.16 0.07 -0.01 -0.02 0.06 -0.17 -0.28 -0.18 0.05 57 1 0.00 0.02 -0.01 -0.11 -0.08 -0.13 -0.24 -0.14 0.03 10 11 12 A A A Frequencies -- 95.4968 97.3347 126.8959 Red. masses -- 4.7633 3.9501 5.9281 Frc consts -- 0.0256 0.0220 0.0562 IR Inten -- 0.0047 0.1007 0.0632 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 0.01 0.03 -0.04 0.01 -0.02 -0.04 0.05 -0.08 2 8 -0.05 0.02 0.02 0.03 -0.02 -0.11 -0.12 0.03 0.04 3 6 -0.01 -0.02 -0.04 0.01 -0.01 -0.09 -0.05 -0.00 0.08 4 6 0.01 -0.05 -0.06 -0.08 0.06 -0.00 -0.01 0.06 0.04 5 6 0.08 -0.02 -0.18 -0.12 0.04 0.17 -0.03 0.05 0.10 6 1 0.13 -0.05 -0.22 -0.16 0.07 0.15 -0.04 0.07 0.17 7 1 0.05 0.08 -0.22 -0.03 -0.03 0.26 -0.06 -0.01 0.09 8 1 0.12 -0.04 -0.21 -0.23 0.07 0.25 -0.00 0.09 0.08 9 1 0.02 -0.16 -0.05 -0.16 0.14 -0.06 0.02 0.12 0.06 10 6 -0.02 0.06 -0.10 0.12 -0.07 -0.03 -0.05 -0.02 0.10 11 1 -0.05 0.10 -0.06 0.20 -0.12 -0.11 -0.11 -0.08 0.11 12 1 -0.03 0.09 -0.13 0.15 -0.09 0.07 -0.06 0.04 0.06 13 1 -0.01 0.04 -0.15 0.10 -0.06 -0.01 0.03 -0.04 0.14 14 6 -0.00 -0.05 -0.01 0.00 -0.01 -0.15 -0.04 -0.06 0.12 15 6 0.01 -0.05 0.01 0.05 0.02 -0.03 -0.07 -0.08 0.07 16 6 0.01 -0.03 0.03 0.08 0.05 0.10 -0.08 -0.08 0.02 17 6 0.01 -0.03 0.03 0.07 0.05 0.11 -0.08 -0.07 0.01 18 6 0.01 -0.04 0.00 0.02 0.00 -0.03 -0.04 -0.06 0.07 19 6 0.00 -0.06 -0.02 -0.02 -0.03 -0.17 -0.03 -0.06 0.14 20 1 0.00 -0.07 -0.03 -0.05 -0.06 -0.26 -0.01 -0.05 0.17 21 35 0.08 -0.01 -0.01 -0.01 -0.01 0.02 0.09 -0.02 -0.03 22 1 0.02 -0.01 0.05 0.11 0.08 0.24 -0.09 -0.08 -0.05 23 1 0.01 -0.02 0.04 0.12 0.08 0.20 -0.11 -0.09 -0.03 24 1 0.00 -0.05 0.01 0.06 0.04 -0.02 -0.08 -0.09 0.06 25 6 -0.06 0.05 0.04 -0.04 -0.00 0.00 -0.04 0.04 -0.07 26 6 -0.08 0.03 0.04 -0.01 0.02 0.01 0.03 0.03 -0.05 27 6 -0.10 0.00 0.03 0.01 0.04 0.02 0.06 0.01 0.02 28 6 -0.09 -0.01 0.03 -0.01 0.03 0.04 0.00 -0.00 0.09 29 6 -0.07 0.02 0.02 -0.04 -0.00 0.04 -0.08 0.01 0.07 30 6 -0.06 0.05 0.03 -0.06 -0.01 0.02 -0.09 0.03 -0.01 31 1 -0.04 0.06 0.03 -0.08 -0.02 0.02 -0.15 0.05 -0.02 32 1 -0.07 0.02 0.02 -0.06 -0.01 0.06 -0.12 0.01 0.12 33 1 -0.11 -0.03 0.02 -0.00 0.04 0.06 0.02 -0.02 0.14 34 1 -0.11 -0.01 0.03 0.03 0.06 0.02 0.12 0.01 0.03 35 1 -0.09 0.04 0.05 0.01 0.03 -0.01 0.08 0.04 -0.10 36 6 -0.05 0.02 0.06 -0.02 0.02 0.00 -0.02 0.05 -0.09 37 6 -0.04 0.06 0.08 -0.01 0.04 0.01 0.02 0.12 -0.07 38 6 0.04 0.03 0.02 0.03 0.03 -0.00 0.07 0.14 0.00 39 6 0.10 -0.06 -0.05 0.05 -0.01 -0.02 0.08 0.09 0.05 40 6 0.08 -0.09 -0.05 0.04 -0.03 -0.02 0.06 0.01 0.02 41 6 -0.00 -0.04 0.01 -0.00 -0.02 -0.00 0.01 -0.01 -0.06 42 1 -0.02 -0.07 0.00 -0.02 -0.03 -0.00 -0.01 -0.06 -0.08 43 1 0.12 -0.15 -0.10 0.06 -0.06 -0.03 0.08 -0.04 0.05 44 1 0.17 -0.09 -0.11 0.09 -0.02 -0.04 0.11 0.11 0.11 45 1 0.05 0.06 0.03 0.04 0.05 0.00 0.09 0.20 0.02 46 1 -0.08 0.12 0.12 -0.03 0.07 0.02 0.00 0.16 -0.11 47 6 -0.11 -0.01 0.03 -0.01 -0.00 -0.01 0.02 0.04 -0.09 48 6 -0.15 -0.03 0.03 -0.06 -0.03 0.03 0.01 0.02 -0.02 49 6 -0.03 0.03 0.02 -0.03 -0.06 0.04 -0.01 -0.07 0.01 50 6 0.12 0.09 0.01 0.04 -0.05 0.01 -0.01 -0.13 -0.04 51 6 0.13 0.10 0.01 0.08 -0.03 -0.03 0.03 -0.10 -0.11 52 6 0.00 0.04 0.02 0.05 -0.00 -0.04 0.03 -0.01 -0.14 53 1 0.01 0.04 0.03 0.07 0.01 -0.06 0.04 0.01 -0.20 54 1 0.24 0.15 0.01 0.14 -0.03 -0.05 0.03 -0.15 -0.16 55 1 0.24 0.14 -0.00 0.06 -0.07 0.02 -0.03 -0.20 -0.02 56 1 -0.05 0.02 0.02 -0.07 -0.08 0.07 -0.02 -0.09 0.08 57 1 -0.24 -0.07 0.03 -0.10 -0.03 0.05 0.00 0.06 0.02 13 14 15 A A A Frequencies -- 143.2348 165.9186 189.5756 Red. masses -- 4.0143 5.0700 3.7375 Frc consts -- 0.0485 0.0822 0.0791 IR Inten -- 0.0162 0.1264 0.4332 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.01 0.02 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 2 8 -0.09 0.11 0.14 0.03 -0.01 -0.04 -0.06 0.01 -0.01 3 6 -0.03 0.05 -0.01 0.01 0.01 -0.03 -0.02 -0.00 -0.03 4 6 -0.05 -0.01 -0.01 -0.02 0.00 -0.01 -0.00 0.04 -0.02 5 6 -0.20 -0.09 0.04 -0.07 -0.03 0.03 0.12 0.12 -0.03 6 1 -0.30 -0.02 -0.01 -0.12 -0.00 -0.02 0.21 0.07 0.21 7 1 -0.16 -0.16 0.08 -0.02 -0.05 0.07 -0.05 0.08 -0.14 8 1 -0.26 -0.17 0.08 -0.13 -0.07 0.07 0.30 0.29 -0.17 9 1 -0.07 0.06 -0.02 -0.05 0.02 -0.03 0.01 0.02 -0.01 10 6 0.06 0.23 -0.12 0.00 0.01 -0.04 0.04 0.01 -0.04 11 1 0.14 0.38 -0.11 0.04 0.05 -0.05 -0.01 -0.05 -0.03 12 1 0.08 0.25 -0.04 0.01 -0.03 -0.01 0.04 0.11 -0.06 13 1 0.01 0.20 -0.31 -0.04 0.02 -0.06 0.15 -0.02 -0.03 14 6 -0.04 -0.04 -0.03 0.03 0.03 0.01 -0.04 -0.05 -0.05 15 6 -0.01 -0.04 -0.00 -0.02 -0.06 -0.22 -0.06 -0.05 -0.08 16 6 0.00 -0.02 0.06 0.03 -0.01 -0.05 -0.04 -0.01 0.01 17 6 -0.01 -0.02 0.07 0.09 0.08 0.21 -0.01 0.03 0.10 18 6 -0.03 -0.05 0.01 0.10 0.11 0.27 -0.02 0.00 0.04 19 6 -0.05 -0.06 -0.05 0.10 0.13 0.28 -0.04 -0.03 -0.02 20 1 -0.07 -0.07 -0.07 0.12 0.17 0.39 -0.03 -0.04 -0.03 21 35 0.06 -0.01 -0.01 -0.01 -0.03 -0.06 -0.01 0.01 -0.01 22 1 0.01 -0.01 0.13 0.10 0.08 0.24 0.01 0.06 0.18 23 1 0.02 -0.01 0.10 0.01 -0.06 -0.17 -0.04 0.00 0.03 24 1 -0.00 -0.03 0.00 -0.08 -0.16 -0.50 -0.09 -0.08 -0.14 25 6 0.01 -0.05 -0.00 -0.01 -0.01 0.01 -0.02 -0.00 -0.10 26 6 0.01 -0.06 -0.00 -0.02 -0.01 0.01 0.05 -0.02 -0.09 27 6 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.08 -0.03 -0.02 28 6 0.04 0.03 -0.01 -0.01 0.02 -0.00 0.03 -0.02 0.04 29 6 0.04 0.02 -0.01 -0.01 0.01 -0.00 -0.04 0.01 0.03 30 6 0.02 -0.02 -0.01 -0.01 -0.01 0.01 -0.06 0.02 -0.06 31 1 0.02 -0.02 -0.01 -0.01 -0.01 0.01 -0.11 0.04 -0.07 32 1 0.05 0.06 -0.01 -0.00 0.01 -0.01 -0.08 0.02 0.08 33 1 0.05 0.07 -0.01 -0.01 0.03 -0.01 0.05 -0.03 0.10 34 1 0.02 -0.03 -0.01 -0.02 0.01 0.00 0.14 -0.04 -0.01 35 1 0.00 -0.08 -0.01 -0.03 -0.01 0.02 0.09 -0.03 -0.14 36 6 0.04 -0.01 -0.01 -0.00 -0.00 0.01 -0.07 -0.01 0.04 37 6 0.02 -0.04 -0.02 -0.01 -0.00 0.01 -0.05 -0.00 0.03 38 6 -0.04 -0.04 -0.02 -0.01 -0.01 0.00 -0.00 -0.02 0.01 39 6 -0.07 0.02 -0.01 -0.00 -0.01 -0.01 0.02 -0.06 -0.00 40 6 -0.04 0.05 -0.01 -0.00 -0.00 -0.01 -0.01 -0.06 0.04 41 6 0.02 0.03 -0.02 -0.00 0.00 0.00 -0.06 -0.04 0.06 42 1 0.04 0.06 -0.02 -0.00 0.00 0.00 -0.09 -0.05 0.08 43 1 -0.07 0.09 -0.01 -0.00 -0.00 -0.01 -0.00 -0.08 0.04 44 1 -0.11 0.03 0.00 -0.00 -0.01 -0.02 0.06 -0.08 -0.03 45 1 -0.06 -0.07 -0.02 -0.01 -0.01 0.00 0.02 -0.01 -0.01 46 1 0.03 -0.07 -0.01 -0.00 -0.00 0.01 -0.06 0.02 0.04 47 6 0.04 -0.02 0.01 -0.03 -0.01 -0.00 0.16 -0.01 0.04 48 6 0.03 -0.01 -0.02 -0.03 -0.01 -0.00 0.13 -0.01 0.01 49 6 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.01 50 6 -0.03 0.02 -0.01 0.02 0.01 -0.01 -0.10 0.03 0.04 51 6 -0.01 0.02 0.02 0.00 -0.00 -0.01 -0.01 0.05 0.09 52 6 0.02 0.00 0.03 -0.03 -0.01 -0.01 0.13 0.03 0.10 53 1 0.03 -0.00 0.05 -0.04 -0.01 -0.01 0.18 0.04 0.16 54 1 -0.03 0.04 0.04 0.02 0.00 -0.01 -0.06 0.07 0.13 55 1 -0.05 0.03 -0.01 0.05 0.02 -0.01 -0.23 0.02 0.04 56 1 -0.01 0.01 -0.05 0.01 0.00 -0.00 -0.04 0.00 -0.07 57 1 0.04 -0.03 -0.04 -0.04 -0.01 -0.00 0.16 -0.03 -0.02 16 17 18 A A A Frequencies -- 202.3024 208.2840 214.1572 Red. masses -- 4.1015 1.8316 2.1560 Frc consts -- 0.0989 0.0468 0.0583 IR Inten -- 0.3434 0.3737 0.4151 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 2 8 -0.07 0.01 0.10 0.01 0.01 -0.04 -0.01 0.01 0.01 3 6 0.01 -0.04 0.03 -0.01 0.03 -0.02 -0.00 -0.00 0.00 4 6 0.04 -0.02 0.03 -0.02 0.05 -0.01 0.01 0.00 -0.01 5 6 0.16 0.05 0.00 0.01 0.08 0.01 -0.03 -0.02 0.09 6 1 0.26 -0.03 0.02 0.06 0.08 0.51 -0.04 0.03 0.58 7 1 0.16 0.11 -0.01 -0.34 -0.14 -0.21 -0.34 -0.29 -0.10 8 1 0.19 0.12 -0.02 0.38 0.32 -0.26 0.29 0.22 -0.14 9 1 0.05 -0.06 0.04 -0.03 0.04 -0.01 0.02 0.07 -0.01 10 6 0.20 0.03 0.01 -0.07 0.03 -0.03 0.00 0.01 -0.01 11 1 0.24 -0.01 -0.03 -0.16 -0.00 0.02 -0.07 -0.04 0.02 12 1 0.23 0.15 0.11 -0.09 0.08 -0.13 -0.01 0.10 -0.07 13 1 0.30 -0.02 -0.05 0.00 0.01 -0.00 0.10 -0.02 0.01 14 6 -0.04 -0.09 -0.05 0.01 0.03 -0.01 -0.00 -0.01 0.01 15 6 -0.10 -0.08 -0.08 0.03 0.02 -0.01 -0.01 -0.01 0.01 16 6 -0.08 0.01 0.02 0.03 -0.01 -0.01 -0.01 -0.00 0.00 17 6 -0.02 0.07 0.11 0.02 -0.02 -0.01 -0.01 -0.00 0.00 18 6 -0.02 0.02 0.02 0.00 -0.01 -0.00 -0.01 -0.00 0.00 19 6 -0.03 -0.07 -0.05 -0.00 0.02 -0.00 -0.01 -0.01 0.00 20 1 -0.01 -0.09 -0.07 -0.01 0.03 -0.00 -0.00 -0.01 0.00 21 35 -0.04 0.03 -0.01 0.02 -0.01 -0.00 -0.00 0.01 -0.00 22 1 0.00 0.13 0.21 0.01 -0.03 -0.01 -0.01 0.00 -0.00 23 1 -0.10 0.04 0.05 0.05 -0.02 -0.01 -0.01 -0.00 0.00 24 1 -0.15 -0.12 -0.12 0.05 0.03 -0.01 -0.01 -0.01 0.01 25 6 0.05 0.03 0.08 -0.02 -0.05 0.06 0.06 0.04 -0.03 26 6 0.00 0.04 0.08 -0.05 -0.04 0.06 0.07 0.03 -0.03 27 6 -0.04 0.01 0.01 -0.05 0.02 0.02 0.06 -0.02 -0.02 28 6 -0.01 -0.03 -0.04 -0.01 0.06 -0.01 0.04 -0.07 -0.02 29 6 0.06 -0.01 -0.03 -0.00 -0.01 0.00 0.06 -0.01 -0.03 30 6 0.09 0.01 0.04 -0.01 -0.06 0.04 0.07 0.04 -0.03 31 1 0.15 0.01 0.04 0.01 -0.08 0.05 0.08 0.06 -0.03 32 1 0.09 -0.03 -0.07 0.02 -0.00 -0.02 0.05 -0.02 -0.02 33 1 -0.04 -0.07 -0.08 0.00 0.12 -0.04 0.02 -0.13 -0.02 34 1 -0.10 0.01 0.00 -0.06 0.06 0.01 0.05 -0.04 -0.02 35 1 -0.02 0.08 0.11 -0.07 -0.04 0.08 0.09 0.05 -0.04 36 6 0.04 -0.05 -0.07 0.04 -0.04 -0.04 -0.03 0.03 0.06 37 6 0.04 -0.04 -0.07 0.03 -0.05 -0.04 -0.03 0.04 0.06 38 6 0.00 -0.01 0.00 -0.01 -0.03 -0.00 -0.00 0.01 0.01 39 6 -0.03 0.02 0.06 -0.04 0.00 0.04 0.03 -0.02 -0.05 40 6 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 41 6 0.04 -0.05 -0.08 0.04 -0.03 -0.05 -0.03 0.04 0.06 42 1 0.06 -0.07 -0.12 0.05 -0.03 -0.07 -0.05 0.05 0.09 43 1 -0.00 -0.01 0.01 -0.02 0.01 0.00 0.01 -0.00 -0.02 44 1 -0.07 0.06 0.14 -0.08 0.03 0.09 0.07 -0.06 -0.12 45 1 -0.01 0.01 0.03 -0.02 -0.03 0.01 0.01 0.00 -0.01 46 1 0.05 -0.06 -0.09 0.05 -0.07 -0.06 -0.05 0.05 0.09 47 6 -0.07 0.04 -0.03 -0.00 0.03 0.00 -0.09 -0.04 -0.00 48 6 -0.05 0.03 0.00 -0.00 0.02 0.02 -0.08 -0.04 -0.01 49 6 0.00 -0.01 0.02 -0.01 -0.01 0.03 0.01 0.00 -0.02 50 6 0.03 -0.04 -0.02 -0.00 -0.02 0.02 0.07 0.03 -0.02 51 6 0.01 -0.04 -0.06 0.01 -0.01 -0.00 -0.03 -0.01 -0.01 52 6 -0.05 0.00 -0.07 0.01 0.02 -0.01 -0.10 -0.05 -0.00 53 1 -0.06 0.01 -0.12 0.02 0.02 -0.02 -0.13 -0.06 0.00 54 1 0.03 -0.06 -0.09 0.03 -0.02 -0.02 -0.02 -0.01 -0.01 55 1 0.07 -0.07 -0.01 -0.01 -0.04 0.02 0.16 0.07 -0.03 56 1 0.02 -0.01 0.07 -0.02 -0.01 0.05 0.06 0.02 -0.02 57 1 -0.06 0.06 0.02 -0.00 0.03 0.03 -0.10 -0.05 -0.01 19 20 21 A A A Frequencies -- 222.7102 230.9724 235.6258 Red. masses -- 4.5702 3.8956 4.3482 Frc consts -- 0.1336 0.1224 0.1422 IR Inten -- 0.0284 0.4474 0.4603 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.02 -0.00 0.02 -0.02 0.02 0.02 -0.01 0.02 2 8 0.01 -0.03 -0.12 0.03 -0.04 0.01 0.02 -0.03 0.01 3 6 -0.06 0.01 -0.06 -0.00 -0.05 0.01 0.00 -0.02 -0.00 4 6 -0.07 0.05 -0.05 -0.00 -0.07 0.00 -0.00 -0.04 -0.01 5 6 -0.10 0.04 -0.07 -0.02 -0.10 -0.08 -0.08 -0.09 0.01 6 1 -0.14 0.05 -0.27 -0.03 -0.08 0.11 -0.13 -0.03 0.22 7 1 0.02 0.12 0.01 -0.21 -0.17 -0.20 -0.23 -0.23 -0.08 8 1 -0.24 -0.09 0.03 0.16 -0.06 -0.22 0.07 -0.04 -0.10 9 1 -0.07 0.06 -0.05 0.02 -0.11 0.02 0.00 -0.01 -0.00 10 6 -0.16 -0.09 -0.01 0.01 -0.12 0.05 -0.03 -0.01 -0.02 11 1 -0.23 -0.16 0.02 -0.15 -0.31 0.08 -0.08 -0.02 0.01 12 1 -0.19 -0.14 -0.10 -0.02 0.01 -0.06 -0.04 0.02 -0.07 13 1 -0.16 -0.07 0.11 0.20 -0.15 0.20 0.00 -0.02 -0.01 14 6 -0.07 -0.02 -0.04 -0.03 -0.06 -0.04 0.00 -0.01 -0.01 15 6 -0.07 -0.04 -0.05 -0.06 -0.05 -0.05 -0.01 -0.00 -0.01 16 6 -0.05 -0.04 0.02 -0.05 -0.00 0.01 -0.00 0.00 -0.00 17 6 -0.06 -0.03 0.09 -0.02 0.03 0.07 0.00 0.01 0.00 18 6 -0.08 -0.05 0.03 -0.01 -0.01 0.00 0.01 0.00 -0.01 19 6 -0.09 -0.05 -0.03 -0.02 -0.05 -0.05 0.01 -0.00 -0.01 20 1 -0.12 -0.05 -0.05 -0.01 -0.07 -0.07 0.01 -0.01 -0.02 21 35 0.04 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.04 -0.02 0.15 0.00 0.08 0.13 0.01 0.02 0.01 23 1 -0.02 -0.05 0.03 -0.06 0.01 0.02 -0.01 0.01 0.00 24 1 -0.07 -0.05 -0.10 -0.10 -0.08 -0.08 -0.01 -0.01 -0.01 25 6 0.12 0.04 0.08 -0.03 -0.05 0.01 0.03 0.13 0.12 26 6 0.08 0.05 0.07 -0.04 -0.05 0.01 -0.04 0.18 0.11 27 6 0.03 -0.00 -0.01 -0.02 0.00 0.01 -0.12 0.08 0.05 28 6 0.06 -0.08 -0.07 -0.01 0.05 0.01 -0.13 -0.06 0.02 29 6 0.14 -0.05 -0.06 -0.02 -0.00 0.01 -0.01 0.02 0.02 30 6 0.18 0.02 0.01 -0.04 -0.05 0.02 0.06 0.14 0.09 31 1 0.26 0.02 0.02 -0.05 -0.07 0.02 0.13 0.19 0.09 32 1 0.17 -0.08 -0.10 -0.02 0.01 0.01 0.02 -0.03 -0.03 33 1 0.01 -0.15 -0.12 0.02 0.12 0.00 -0.21 -0.21 -0.03 34 1 -0.04 0.00 -0.02 -0.01 0.02 0.01 -0.18 0.07 0.05 35 1 0.06 0.08 0.10 -0.06 -0.07 0.02 -0.06 0.26 0.17 36 6 -0.01 0.00 -0.02 0.07 0.10 -0.00 -0.03 -0.00 0.01 37 6 -0.01 0.01 -0.01 0.08 0.10 -0.02 -0.02 0.01 0.01 38 6 0.01 0.02 -0.00 0.04 0.11 -0.04 0.01 0.00 0.01 39 6 0.01 0.01 0.00 0.01 0.16 -0.06 0.02 -0.02 0.01 40 6 0.01 -0.01 0.00 0.03 0.17 -0.07 0.00 -0.03 0.02 41 6 -0.01 -0.01 -0.01 0.07 0.16 -0.05 -0.03 -0.02 0.02 42 1 -0.01 -0.01 -0.01 0.10 0.20 -0.06 -0.05 -0.03 0.03 43 1 0.01 -0.01 0.01 0.02 0.19 -0.08 0.01 -0.05 0.03 44 1 0.02 0.01 0.01 -0.02 0.16 -0.07 0.05 -0.03 -0.01 45 1 0.01 0.03 -0.00 0.01 0.07 -0.04 0.02 0.02 0.00 46 1 -0.01 0.02 -0.02 0.08 0.09 -0.01 -0.03 0.03 0.01 47 6 -0.00 0.08 0.04 0.03 -0.06 0.04 0.14 -0.04 -0.05 48 6 0.01 0.08 0.09 0.02 -0.06 0.00 0.14 -0.04 -0.12 49 6 -0.01 0.04 0.11 -0.00 -0.01 -0.02 0.03 -0.02 -0.14 50 6 -0.03 0.00 0.09 -0.00 0.03 0.02 -0.08 -0.03 -0.11 51 6 -0.00 0.03 0.04 0.00 0.02 0.07 0.00 -0.01 -0.05 52 6 0.02 0.08 0.02 0.02 -0.03 0.08 0.13 -0.02 -0.03 53 1 0.05 0.09 -0.00 0.02 -0.04 0.12 0.17 -0.02 -0.01 54 1 0.01 0.00 0.02 -0.00 0.05 0.09 -0.05 0.01 -0.01 55 1 -0.06 -0.04 0.10 -0.01 0.07 0.01 -0.22 -0.04 -0.11 56 1 -0.01 0.03 0.13 -0.02 -0.01 -0.06 0.00 -0.02 -0.18 57 1 0.01 0.12 0.11 0.02 -0.09 -0.02 0.18 -0.06 -0.15 22 23 24 A A A Frequencies -- 249.3177 253.9542 265.8994 Red. masses -- 1.9654 1.9788 3.9713 Frc consts -- 0.0720 0.0752 0.1654 IR Inten -- 0.4093 0.2642 0.1423 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 2 8 -0.01 0.00 0.03 -0.02 0.05 -0.01 -0.01 0.02 -0.03 3 6 0.02 -0.00 0.02 -0.02 0.06 -0.00 -0.01 0.02 -0.03 4 6 0.01 -0.03 0.01 -0.03 0.07 -0.00 -0.01 0.04 -0.03 5 6 -0.10 -0.11 -0.07 -0.00 0.09 -0.04 -0.00 0.05 0.06 6 1 -0.19 -0.04 -0.02 0.01 0.07 -0.24 0.01 0.04 -0.04 7 1 -0.21 -0.17 -0.14 0.12 0.21 0.04 0.12 0.07 0.14 8 1 -0.01 -0.19 -0.14 -0.13 0.00 0.06 -0.12 0.06 0.15 9 1 0.03 -0.03 0.02 -0.02 0.06 -0.00 -0.02 0.08 -0.04 10 6 0.07 -0.01 0.03 0.03 -0.01 0.06 -0.04 -0.01 -0.01 11 1 -0.26 -0.31 0.13 -0.29 -0.36 0.13 -0.16 -0.12 0.03 12 1 0.02 0.36 -0.18 -0.02 0.33 -0.15 -0.06 0.10 -0.10 13 1 0.51 -0.13 0.18 0.47 -0.11 0.27 0.10 -0.04 0.08 14 6 0.03 0.01 0.00 -0.01 0.03 -0.01 -0.01 0.02 -0.00 15 6 0.03 0.01 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 16 6 0.02 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 17 6 0.04 0.02 -0.02 -0.01 -0.03 0.02 -0.01 -0.02 -0.00 18 6 0.04 0.02 -0.02 -0.03 -0.02 0.02 -0.02 -0.01 0.01 19 6 0.04 0.02 -0.01 -0.04 0.01 0.01 -0.02 0.01 0.01 20 1 0.05 0.01 -0.00 -0.06 0.02 0.01 -0.03 0.02 0.02 21 35 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 22 1 0.03 0.03 -0.03 -0.01 -0.05 0.03 -0.01 -0.04 -0.01 23 1 0.01 0.02 -0.01 0.04 -0.03 0.00 0.03 -0.02 -0.00 24 1 0.02 0.01 0.01 0.03 0.02 -0.02 0.03 0.02 0.00 25 6 -0.01 0.02 -0.04 -0.00 -0.02 0.03 -0.01 0.09 -0.07 26 6 0.02 0.01 -0.04 -0.02 -0.02 0.03 0.03 0.14 -0.07 27 6 0.02 -0.01 -0.01 -0.02 -0.00 0.01 -0.00 0.02 -0.02 28 6 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.07 -0.09 0.03 29 6 -0.01 0.02 0.00 0.01 -0.00 -0.00 -0.06 0.05 0.01 30 6 -0.02 0.03 -0.02 0.01 -0.03 0.02 -0.03 0.16 -0.04 31 1 -0.03 0.04 -0.03 0.01 -0.04 0.02 -0.06 0.22 -0.05 32 1 -0.02 0.03 0.02 0.02 0.00 -0.01 -0.08 0.05 0.04 33 1 0.00 -0.03 0.03 0.01 0.05 -0.02 -0.12 -0.24 0.08 34 1 0.03 -0.03 -0.01 -0.03 0.00 0.01 0.03 -0.01 -0.01 35 1 0.03 0.02 -0.05 -0.03 -0.03 0.04 0.06 0.20 -0.09 36 6 -0.03 -0.03 -0.03 0.04 0.00 0.07 0.10 -0.05 -0.05 37 6 -0.02 -0.02 -0.04 0.01 -0.03 0.08 0.10 -0.10 -0.08 38 6 -0.00 -0.01 -0.00 -0.02 -0.06 0.02 0.01 -0.05 -0.00 39 6 -0.00 -0.02 0.04 -0.01 -0.04 -0.03 -0.07 0.04 0.09 40 6 -0.00 -0.05 0.01 -0.01 0.02 0.01 0.02 0.00 -0.04 41 6 -0.02 -0.06 -0.02 0.02 0.03 0.06 0.12 -0.05 -0.12 42 1 -0.03 -0.09 -0.03 0.03 0.07 0.08 0.17 -0.05 -0.19 43 1 0.00 -0.07 0.03 -0.02 0.05 -0.02 0.01 0.04 -0.04 44 1 0.00 -0.01 0.07 -0.02 -0.06 -0.09 -0.17 0.11 0.21 45 1 0.01 0.02 0.00 -0.03 -0.09 0.02 -0.02 -0.07 0.02 46 1 -0.02 -0.01 -0.06 0.01 -0.06 0.12 0.13 -0.14 -0.12 47 6 -0.01 0.06 0.01 0.00 -0.03 -0.03 -0.02 -0.11 0.06 48 6 -0.00 0.06 0.05 -0.00 -0.03 -0.06 -0.05 -0.12 0.03 49 6 -0.01 0.02 0.06 0.01 -0.01 -0.07 -0.01 -0.03 0.00 50 6 -0.01 -0.01 0.05 0.01 -0.01 -0.07 0.05 0.06 0.05 51 6 0.01 0.01 0.00 -0.01 -0.02 -0.04 -0.01 0.01 0.11 52 6 0.01 0.05 -0.01 -0.01 -0.04 -0.03 -0.05 -0.08 0.13 53 1 0.01 0.06 -0.04 -0.02 -0.04 -0.03 -0.05 -0.09 0.19 54 1 0.02 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 0.06 0.14 55 1 -0.03 -0.04 0.06 0.03 0.01 -0.07 0.13 0.15 0.02 56 1 -0.02 0.01 0.09 0.01 -0.01 -0.07 0.00 -0.01 -0.06 57 1 0.00 0.09 0.07 -0.01 -0.05 -0.07 -0.07 -0.16 -0.01 25 26 27 A A A Frequencies -- 278.6632 298.3667 303.0260 Red. masses -- 3.3170 2.8885 4.0895 Frc consts -- 0.1518 0.1515 0.2212 IR Inten -- 0.3543 0.4065 0.7925 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 0.02 -0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 2 8 0.04 -0.01 -0.00 0.02 0.01 -0.05 0.05 -0.06 -0.05 3 6 0.00 -0.00 0.03 0.00 0.04 -0.01 0.04 -0.07 -0.06 4 6 0.01 -0.01 0.02 -0.01 0.04 -0.01 0.04 -0.07 -0.04 5 6 -0.03 -0.04 -0.06 -0.07 -0.00 -0.12 0.06 -0.07 0.13 6 1 -0.06 -0.02 0.08 -0.12 0.04 0.01 0.07 -0.07 0.08 7 1 -0.19 -0.10 -0.17 -0.23 -0.06 -0.22 0.21 -0.10 0.24 8 1 0.13 -0.04 -0.18 0.09 -0.03 -0.24 -0.09 -0.01 0.25 9 1 0.03 -0.03 0.03 0.02 0.02 0.01 -0.01 -0.04 -0.07 10 6 -0.01 -0.05 0.05 0.16 -0.05 0.08 -0.05 0.03 -0.17 11 1 0.20 0.10 -0.03 0.47 0.02 -0.11 -0.32 -0.03 -0.00 12 1 0.02 -0.31 0.20 0.24 -0.25 0.38 -0.11 0.29 -0.40 13 1 -0.30 0.04 0.01 -0.07 0.02 0.04 0.22 -0.06 -0.18 14 6 -0.02 -0.01 -0.02 0.00 0.02 0.01 0.03 -0.08 0.03 15 6 -0.03 -0.02 -0.04 0.08 -0.01 0.04 0.07 -0.09 0.06 16 6 -0.02 -0.01 -0.00 0.08 -0.09 0.03 0.06 -0.11 0.03 17 6 -0.02 0.01 0.05 -0.02 -0.14 0.01 0.00 -0.13 0.01 18 6 -0.02 -0.02 -0.00 -0.08 -0.06 0.06 -0.05 -0.06 0.05 19 6 -0.03 -0.03 -0.04 -0.07 -0.01 0.08 -0.02 -0.08 0.08 20 1 -0.05 -0.03 -0.06 -0.11 0.03 0.11 -0.02 -0.08 0.09 21 35 0.00 -0.00 -0.00 -0.01 0.06 -0.02 -0.05 0.10 -0.02 22 1 -0.00 0.03 0.10 -0.03 -0.25 -0.02 -0.01 -0.21 -0.01 23 1 -0.02 -0.01 0.00 0.14 -0.12 0.03 0.07 -0.11 0.03 24 1 -0.04 -0.03 -0.06 0.14 0.03 0.04 0.09 -0.08 0.07 25 6 -0.03 0.03 -0.07 0.01 0.00 0.01 -0.01 -0.00 -0.01 26 6 0.00 0.05 -0.07 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 27 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 28 6 -0.04 -0.02 0.04 -0.00 0.00 -0.00 -0.02 0.02 0.01 29 6 -0.07 0.03 0.02 0.01 -0.00 -0.00 -0.02 0.01 0.01 30 6 -0.07 0.07 -0.04 0.01 -0.00 0.01 -0.03 -0.00 0.00 31 1 -0.11 0.11 -0.05 0.02 -0.01 0.01 -0.04 -0.00 0.00 32 1 -0.09 0.03 0.05 0.01 -0.00 -0.01 -0.02 0.01 0.01 33 1 -0.05 -0.08 0.08 -0.00 0.01 -0.01 -0.01 0.03 0.01 34 1 0.06 -0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 35 1 0.03 0.06 -0.10 -0.01 -0.00 0.02 -0.02 -0.01 -0.00 36 6 0.14 -0.02 0.09 -0.03 -0.00 -0.02 0.04 0.01 0.02 37 6 0.08 -0.11 0.12 -0.02 0.00 -0.03 0.02 -0.01 0.04 38 6 -0.02 -0.13 0.06 -0.00 0.01 -0.01 0.00 -0.01 0.01 39 6 -0.04 -0.06 -0.02 -0.00 -0.00 0.02 0.00 0.00 -0.02 40 6 0.02 0.04 0.00 -0.01 -0.03 0.00 0.01 0.03 -0.00 41 6 0.12 0.05 0.07 -0.02 -0.03 -0.02 0.03 0.04 0.02 42 1 0.16 0.11 0.07 -0.03 -0.05 -0.02 0.04 0.06 0.03 43 1 -0.01 0.12 -0.05 -0.00 -0.04 0.01 0.00 0.05 -0.01 44 1 -0.10 -0.07 -0.08 0.01 0.00 0.04 -0.01 -0.01 -0.05 45 1 -0.06 -0.20 0.06 0.01 0.03 -0.01 -0.01 -0.03 0.01 46 1 0.10 -0.17 0.18 -0.02 0.01 -0.05 0.02 -0.02 0.06 47 6 -0.02 0.09 -0.03 0.01 -0.03 0.01 -0.01 0.05 -0.01 48 6 -0.01 0.10 0.01 -0.00 -0.03 0.00 0.02 0.06 0.02 49 6 -0.01 0.02 0.03 -0.00 -0.01 -0.01 0.00 0.02 0.04 50 6 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.03 -0.02 0.02 51 6 0.02 -0.00 -0.07 -0.01 0.00 0.03 0.01 0.01 -0.01 52 6 -0.01 0.06 -0.08 -0.01 -0.02 0.03 0.02 0.05 -0.03 53 1 -0.02 0.07 -0.14 -0.01 -0.03 0.05 0.03 0.06 -0.05 54 1 0.04 -0.04 -0.10 -0.01 0.02 0.04 0.03 -0.01 -0.04 55 1 -0.02 -0.09 0.01 0.02 0.04 -0.00 -0.06 -0.06 0.03 56 1 -0.02 0.00 0.09 -0.00 -0.00 -0.03 -0.00 0.01 0.06 57 1 0.00 0.14 0.04 -0.01 -0.05 -0.01 0.03 0.09 0.04 28 29 30 A A A Frequencies -- 321.7596 370.0101 387.6603 Red. masses -- 4.1086 5.5392 4.9255 Frc consts -- 0.2506 0.4468 0.4361 IR Inten -- 0.9030 1.4592 12.2354 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 -0.04 0.06 -0.02 0.04 0.14 0.12 -0.08 2 8 0.03 -0.04 -0.15 0.25 -0.09 -0.04 0.10 0.01 -0.09 3 6 -0.00 -0.04 -0.10 0.03 0.03 0.04 0.09 0.04 0.04 4 6 -0.03 0.02 -0.07 0.00 -0.10 0.09 0.18 0.13 -0.03 5 6 -0.04 0.02 -0.03 0.09 -0.08 0.05 -0.04 -0.01 -0.01 6 1 -0.05 0.04 0.03 0.17 -0.14 0.05 -0.25 0.15 -0.04 7 1 -0.05 -0.03 -0.03 0.10 -0.02 0.04 -0.06 -0.14 -0.00 8 1 -0.02 0.06 -0.03 0.11 -0.03 0.04 -0.08 -0.17 0.01 9 1 -0.05 0.03 -0.09 -0.00 -0.16 0.09 0.23 0.21 -0.01 10 6 0.19 0.01 -0.12 0.05 0.11 -0.01 -0.03 0.06 0.02 11 1 0.26 -0.00 -0.18 -0.05 0.09 0.06 -0.08 0.13 0.09 12 1 0.24 0.18 0.01 0.04 0.34 -0.06 -0.06 0.02 -0.08 13 1 0.31 -0.05 -0.23 0.24 0.03 -0.09 -0.07 0.07 -0.00 14 6 -0.02 -0.04 0.03 -0.05 0.18 -0.04 0.04 -0.08 0.08 15 6 -0.11 0.05 0.16 -0.05 0.17 -0.07 -0.08 -0.09 0.01 16 6 -0.15 0.09 0.07 -0.05 0.02 -0.02 -0.10 -0.01 -0.03 17 6 -0.13 0.05 -0.11 -0.16 -0.04 0.10 -0.03 0.06 0.06 18 6 0.01 0.04 0.04 -0.18 -0.05 0.05 0.01 -0.01 -0.02 19 6 0.04 0.02 0.15 -0.19 0.08 -0.03 0.01 -0.12 -0.05 20 1 0.08 0.03 0.21 -0.35 0.16 -0.05 0.03 -0.17 -0.13 21 35 0.01 -0.04 0.01 0.04 -0.03 0.00 -0.01 0.01 0.00 22 1 -0.19 0.07 -0.31 -0.14 -0.08 0.17 -0.01 0.14 0.12 23 1 -0.19 0.11 0.08 0.09 -0.07 -0.04 -0.17 -0.01 -0.08 24 1 -0.17 0.02 0.25 -0.00 0.19 -0.11 -0.17 -0.14 0.01 25 6 0.00 -0.01 0.02 -0.01 -0.01 -0.04 0.04 0.07 0.00 26 6 -0.01 0.01 0.02 -0.01 0.00 -0.04 -0.06 -0.03 0.01 27 6 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.07 -0.04 0.01 28 6 -0.01 -0.00 -0.00 -0.02 0.00 0.02 -0.03 0.11 0.01 29 6 0.00 0.00 -0.00 -0.03 0.01 0.01 -0.04 -0.02 0.03 30 6 0.01 0.00 0.01 -0.04 0.01 -0.01 -0.04 -0.06 0.04 31 1 0.02 0.00 0.01 -0.07 0.03 -0.02 -0.09 -0.12 0.05 32 1 0.01 0.00 -0.01 -0.04 0.02 0.02 -0.04 -0.06 0.01 33 1 -0.02 -0.01 -0.01 -0.02 -0.00 0.04 0.01 0.22 -0.01 34 1 -0.02 0.01 0.00 0.03 -0.00 -0.01 -0.09 -0.10 0.02 35 1 -0.01 0.02 0.03 -0.01 0.00 -0.04 -0.10 -0.08 0.05 36 6 0.05 0.00 0.02 -0.06 -0.00 -0.03 -0.02 0.01 -0.03 37 6 0.03 -0.02 0.04 -0.04 0.02 -0.05 -0.05 -0.02 -0.02 38 6 -0.00 -0.02 0.01 0.00 0.04 -0.01 -0.02 -0.03 0.01 39 6 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.00 -0.07 0.03 40 6 0.01 0.03 -0.01 -0.01 -0.03 0.00 -0.00 -0.06 0.03 41 6 0.04 0.03 0.02 -0.06 -0.03 -0.02 -0.02 -0.05 0.01 42 1 0.05 0.06 0.02 -0.07 -0.05 -0.02 -0.06 -0.09 0.02 43 1 -0.00 0.06 -0.02 0.01 -0.07 0.02 -0.00 -0.06 0.03 44 1 -0.02 -0.01 -0.04 0.04 0.01 0.04 0.02 -0.07 0.03 45 1 -0.02 -0.05 0.02 0.03 0.07 -0.02 0.00 0.01 0.01 46 1 0.04 -0.04 0.05 -0.04 0.05 -0.07 -0.05 -0.03 -0.01 47 6 0.00 0.01 0.00 -0.00 0.02 -0.00 0.08 -0.01 -0.00 48 6 0.02 0.01 0.02 -0.01 0.02 -0.01 -0.06 -0.07 0.01 49 6 0.00 0.01 0.02 -0.02 -0.00 0.00 -0.02 -0.02 0.00 50 6 -0.02 0.00 0.03 0.02 -0.01 -0.01 0.08 0.05 0.01 51 6 0.01 0.02 0.02 0.01 -0.01 -0.02 -0.06 -0.02 0.03 52 6 0.02 0.02 0.01 -0.03 0.00 -0.02 -0.04 -0.03 0.04 53 1 0.04 0.03 0.02 -0.06 -0.01 -0.04 -0.08 -0.06 0.07 54 1 0.02 0.02 0.01 0.01 -0.02 -0.03 -0.13 -0.04 0.05 55 1 -0.05 -0.01 0.03 0.04 -0.01 -0.01 0.19 0.11 -0.00 56 1 0.00 0.01 0.02 -0.03 -0.01 0.02 -0.05 -0.03 -0.03 57 1 0.03 0.03 0.03 -0.01 0.03 -0.00 -0.13 -0.11 0.01 31 32 33 A A A Frequencies -- 400.5355 407.3989 409.0606 Red. masses -- 3.9528 2.8450 2.8293 Frc consts -- 0.3736 0.2782 0.2789 IR Inten -- 2.1639 0.0248 0.0811 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.03 0.08 -0.00 -0.01 0.00 0.00 0.01 -0.00 2 8 0.15 -0.12 -0.07 0.01 -0.01 -0.01 0.00 0.01 -0.00 3 6 0.00 -0.03 0.09 -0.00 -0.00 0.01 0.00 0.00 -0.00 4 6 -0.14 0.07 0.18 -0.02 0.01 0.02 0.01 0.00 -0.01 5 6 -0.09 0.15 -0.08 -0.01 0.02 -0.00 0.00 -0.00 0.00 6 1 -0.04 0.10 -0.19 0.00 0.01 -0.01 -0.01 0.00 0.00 7 1 -0.22 0.37 -0.20 -0.03 0.04 -0.02 0.01 -0.01 0.01 8 1 0.04 -0.02 -0.19 0.01 0.01 -0.02 -0.01 -0.01 0.01 9 1 -0.18 -0.01 0.17 -0.02 0.00 0.02 0.01 0.00 -0.01 10 6 -0.00 0.12 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.06 0.29 0.12 -0.00 0.04 0.01 -0.00 -0.01 0.00 12 1 -0.03 0.26 -0.09 -0.01 0.01 0.00 0.00 0.00 -0.00 13 1 0.04 0.06 -0.22 -0.02 0.01 -0.02 0.01 0.00 0.01 14 6 0.01 -0.08 0.05 0.00 -0.01 0.01 0.00 -0.00 0.00 15 6 -0.00 -0.10 0.04 0.00 -0.01 0.00 -0.00 -0.00 0.00 16 6 -0.01 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.06 0.02 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 18 6 0.06 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 19 6 0.06 -0.07 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 20 1 0.13 -0.12 -0.05 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 21 35 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.06 0.06 0.01 0.01 0.01 0.00 -0.00 0.01 0.00 23 1 -0.08 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 24 1 -0.03 -0.11 0.04 0.00 -0.01 0.00 -0.01 -0.00 0.00 25 6 -0.03 -0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 26 6 0.02 -0.01 -0.03 0.06 0.17 -0.02 -0.03 -0.08 0.01 27 6 0.05 0.04 -0.01 -0.06 -0.16 0.01 0.03 0.08 -0.01 28 6 0.01 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 -0.01 -0.01 0.06 0.16 -0.01 -0.03 -0.08 0.01 30 6 0.01 0.06 -0.04 -0.06 -0.16 0.01 0.03 0.08 -0.01 31 1 0.03 0.13 -0.04 -0.14 -0.37 0.04 0.07 0.19 -0.02 32 1 -0.02 -0.01 0.01 0.13 0.36 -0.03 -0.06 -0.18 0.01 33 1 -0.01 -0.12 0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 34 1 0.08 0.11 -0.02 -0.13 -0.37 0.03 0.06 0.18 -0.02 35 1 0.03 -0.02 -0.04 0.14 0.37 -0.03 -0.07 -0.19 0.02 36 6 -0.02 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 37 6 0.01 0.01 -0.03 -0.03 0.03 0.05 -0.08 0.07 0.14 38 6 0.01 0.03 0.00 0.03 -0.02 -0.05 0.07 -0.07 -0.13 39 6 0.00 0.03 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.00 40 6 0.01 -0.00 -0.03 -0.03 0.03 0.05 -0.08 0.06 0.14 41 6 -0.02 0.01 -0.01 0.02 -0.02 -0.05 0.07 -0.07 -0.14 42 1 -0.02 0.02 0.00 0.05 -0.05 -0.11 0.17 -0.17 -0.32 43 1 0.03 -0.03 -0.05 -0.06 0.06 0.12 -0.16 0.14 0.31 44 1 -0.00 0.04 0.04 0.02 -0.00 -0.02 0.01 -0.01 -0.01 45 1 0.00 0.03 0.01 0.06 -0.04 -0.10 0.16 -0.14 -0.30 46 1 0.03 0.00 -0.07 -0.07 0.07 0.12 -0.18 0.16 0.32 47 6 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 48 6 0.00 0.01 -0.03 0.08 0.03 -0.01 0.06 0.02 -0.00 49 6 -0.03 -0.01 -0.03 -0.07 -0.03 0.00 -0.06 -0.02 0.00 50 6 0.02 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 51 6 0.01 -0.02 -0.02 0.07 0.03 -0.01 0.06 0.02 -0.00 52 6 -0.03 -0.03 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 0.01 53 1 -0.08 -0.05 -0.03 -0.17 -0.07 0.02 -0.12 -0.05 0.01 54 1 0.01 -0.00 -0.02 0.16 0.07 -0.01 0.13 0.06 -0.00 55 1 0.05 0.01 -0.05 -0.01 -0.01 -0.00 0.00 0.00 -0.00 56 1 -0.06 -0.03 -0.01 -0.16 -0.07 0.01 -0.12 -0.05 0.00 57 1 0.01 -0.01 -0.04 0.17 0.07 -0.01 0.14 0.05 -0.01 34 35 36 A A A Frequencies -- 416.8880 447.2351 456.3694 Red. masses -- 2.9026 3.4231 4.6204 Frc consts -- 0.2972 0.4034 0.5670 IR Inten -- 0.6504 8.6727 4.4018 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.02 -0.00 0.03 0.06 0.07 -0.08 0.13 0.11 2 8 -0.02 0.02 0.01 0.04 0.01 0.04 0.02 0.02 -0.01 3 6 0.01 0.01 -0.02 0.03 -0.00 -0.03 0.03 -0.01 -0.05 4 6 0.02 0.00 -0.03 -0.01 -0.00 0.02 0.00 -0.03 -0.03 5 6 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.04 0.01 6 1 -0.01 -0.00 0.03 0.00 0.00 -0.01 -0.01 -0.03 0.06 7 1 0.02 -0.05 0.03 -0.03 0.03 -0.02 -0.00 -0.09 0.02 8 1 -0.01 -0.00 0.03 0.02 -0.01 -0.02 0.00 -0.01 0.01 9 1 0.01 0.01 -0.03 -0.06 -0.03 -0.00 -0.06 -0.09 -0.05 10 6 -0.00 -0.02 -0.00 -0.03 -0.04 -0.03 0.00 -0.05 -0.05 11 1 -0.00 -0.04 -0.02 -0.08 -0.06 -0.01 0.00 -0.09 -0.06 12 1 -0.00 -0.05 -0.00 -0.06 -0.10 -0.10 0.00 -0.10 -0.06 13 1 -0.01 -0.01 0.04 -0.06 -0.02 0.03 -0.02 -0.03 0.02 14 6 0.00 -0.00 -0.01 -0.02 -0.05 -0.10 0.02 0.00 0.02 15 6 -0.01 0.00 -0.00 -0.05 -0.06 -0.13 0.01 0.04 0.09 16 6 -0.00 0.01 0.01 0.04 0.08 0.21 -0.05 -0.03 -0.10 17 6 -0.01 0.00 -0.00 -0.04 -0.03 -0.09 -0.02 0.01 0.04 18 6 -0.00 -0.00 -0.00 -0.05 -0.07 -0.16 0.02 0.03 0.12 19 6 -0.00 -0.00 0.01 0.04 0.04 0.14 -0.02 -0.04 -0.05 20 1 -0.00 0.01 0.02 0.12 0.16 0.45 -0.08 -0.09 -0.20 21 35 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 22 1 -0.01 0.00 -0.01 -0.04 -0.03 -0.09 -0.04 0.00 -0.01 23 1 0.00 0.01 0.02 0.14 0.21 0.55 -0.09 -0.10 -0.27 24 1 -0.01 -0.00 -0.00 -0.08 -0.09 -0.19 0.00 0.05 0.16 25 6 0.01 0.02 0.00 0.01 0.04 -0.02 -0.01 0.11 -0.01 26 6 -0.02 -0.05 0.01 0.00 -0.01 -0.02 0.03 -0.02 -0.00 27 6 0.01 0.03 -0.01 0.01 -0.03 0.00 0.03 -0.07 0.02 28 6 0.00 0.01 -0.01 0.02 0.02 -0.00 0.10 0.04 -0.02 29 6 -0.01 -0.05 0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.03 30 6 0.02 0.04 0.00 -0.01 -0.01 -0.02 -0.01 -0.04 -0.05 31 1 0.03 0.07 -0.00 -0.03 -0.05 -0.01 -0.00 -0.13 -0.04 32 1 -0.03 -0.11 0.00 -0.03 -0.03 0.02 -0.04 -0.09 0.02 33 1 0.01 0.02 -0.01 0.04 0.05 0.00 0.13 0.10 -0.02 34 1 0.02 0.07 -0.01 -0.00 -0.07 0.01 -0.02 -0.16 0.02 35 1 -0.05 -0.11 0.02 0.00 -0.03 -0.03 0.04 -0.09 -0.05 36 6 -0.01 0.01 0.01 -0.04 0.03 0.05 -0.09 0.10 0.19 37 6 0.03 -0.04 -0.08 -0.01 -0.00 -0.01 0.02 -0.03 -0.03 38 6 -0.04 0.03 0.07 0.01 -0.02 -0.03 0.04 -0.07 -0.08 39 6 -0.00 -0.01 0.01 -0.02 0.01 0.05 -0.08 0.04 0.14 40 6 0.04 -0.04 -0.07 0.01 -0.02 -0.01 0.05 -0.05 -0.07 41 6 -0.04 0.03 0.07 0.01 -0.02 -0.02 0.04 -0.03 -0.04 42 1 -0.09 0.07 0.17 0.03 -0.06 -0.08 0.12 -0.11 -0.19 43 1 0.09 -0.08 -0.16 0.03 -0.04 -0.04 0.12 -0.10 -0.22 44 1 -0.01 -0.00 0.02 -0.04 0.03 0.10 -0.16 0.11 0.28 45 1 -0.08 0.07 0.15 0.05 -0.03 -0.09 0.12 -0.13 -0.23 46 1 0.09 -0.09 -0.17 0.01 -0.02 -0.04 0.08 -0.10 -0.12 47 6 0.00 -0.01 0.01 0.05 0.03 0.01 -0.04 -0.02 0.04 48 6 0.17 0.06 -0.01 -0.03 0.00 -0.02 0.01 -0.00 -0.03 49 6 -0.15 -0.07 0.00 -0.02 -0.00 -0.02 0.03 0.03 -0.06 50 6 -0.00 0.01 -0.01 0.04 0.00 -0.04 -0.04 -0.03 -0.08 51 6 0.15 0.07 -0.01 -0.02 -0.03 -0.02 0.02 -0.02 -0.03 52 6 -0.17 -0.08 0.02 -0.00 -0.02 -0.01 0.05 -0.04 -0.01 53 1 -0.37 -0.15 0.04 -0.04 -0.02 -0.04 0.08 -0.02 -0.05 54 1 0.34 0.15 -0.02 -0.08 -0.04 -0.00 0.04 0.03 0.00 55 1 -0.01 0.01 -0.01 0.08 0.02 -0.04 -0.09 -0.05 -0.07 56 1 -0.35 -0.15 0.01 -0.05 -0.02 -0.00 0.08 0.04 -0.05 57 1 0.38 0.14 -0.03 -0.06 -0.03 -0.03 0.03 -0.03 -0.07 37 38 39 A A A Frequencies -- 481.5865 502.7262 523.5366 Red. masses -- 3.8502 5.8774 3.7022 Frc consts -- 0.5261 0.8752 0.5979 IR Inten -- 0.4541 33.7304 3.3673 Atom AN X Y Z X Y Z X Y Z 1 15 0.06 0.01 0.06 -0.13 0.16 -0.14 0.05 -0.02 0.02 2 8 -0.03 0.02 0.09 -0.09 -0.13 -0.09 0.01 -0.04 0.08 3 6 -0.01 -0.02 -0.08 -0.08 -0.09 0.12 -0.02 -0.04 -0.01 4 6 -0.09 -0.05 -0.01 -0.11 -0.14 0.12 -0.10 -0.02 0.05 5 6 -0.01 0.02 -0.01 0.04 -0.10 0.02 -0.04 0.07 -0.01 6 1 0.09 -0.06 0.00 0.18 -0.21 -0.00 0.08 -0.02 -0.04 7 1 -0.01 0.08 -0.02 0.02 0.05 -0.02 -0.08 0.21 -0.06 8 1 0.02 0.09 -0.02 0.10 -0.05 -0.02 0.02 0.09 -0.06 9 1 -0.17 -0.08 -0.05 -0.06 -0.18 0.16 -0.12 0.01 0.04 10 6 -0.00 -0.10 -0.09 0.01 0.08 0.04 -0.00 -0.04 -0.04 11 1 0.00 -0.17 -0.13 0.04 0.22 0.09 -0.01 -0.03 -0.03 12 1 -0.00 -0.17 -0.09 0.03 0.29 0.10 -0.01 -0.02 -0.06 13 1 -0.03 -0.07 0.01 0.12 -0.01 -0.22 0.01 -0.05 -0.06 14 6 -0.01 -0.02 -0.06 -0.04 0.06 0.02 -0.03 -0.02 -0.06 15 6 0.02 0.04 0.09 0.02 0.02 -0.04 0.01 0.02 0.03 16 6 -0.02 -0.02 -0.06 0.06 -0.02 0.01 0.01 -0.01 -0.00 17 6 -0.01 -0.01 -0.01 0.06 -0.02 -0.00 0.01 -0.02 -0.03 18 6 0.03 0.05 0.13 -0.01 0.00 -0.05 0.02 0.03 0.07 19 6 -0.01 -0.01 -0.02 -0.00 0.07 -0.01 -0.00 0.01 -0.01 20 1 -0.04 -0.04 -0.10 -0.00 0.08 0.01 -0.00 0.01 -0.01 21 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.04 -0.05 -0.12 0.07 -0.02 0.05 -0.01 -0.05 -0.10 23 1 -0.04 -0.06 -0.16 0.07 -0.01 0.04 0.01 -0.01 -0.01 24 1 0.05 0.08 0.18 0.09 0.05 -0.10 0.05 0.05 0.09 25 6 -0.01 -0.04 -0.01 -0.00 0.11 0.04 0.11 0.26 -0.04 26 6 -0.00 0.01 -0.01 0.03 -0.00 0.07 -0.01 0.01 -0.03 27 6 0.00 0.02 -0.01 0.00 -0.04 0.02 -0.04 -0.10 -0.00 28 6 -0.02 -0.02 0.01 0.07 0.03 -0.04 0.04 0.17 -0.00 29 6 0.00 0.02 0.01 0.02 -0.05 -0.04 -0.06 -0.11 0.03 30 6 -0.00 0.01 0.00 0.03 -0.01 0.00 -0.00 0.03 -0.01 31 1 -0.01 0.04 -0.00 0.07 -0.09 0.02 -0.10 -0.16 0.01 32 1 0.02 0.06 0.00 -0.02 -0.13 -0.02 -0.15 -0.38 0.05 33 1 -0.03 -0.05 0.01 0.08 0.07 -0.06 0.07 0.26 -0.00 34 1 0.03 0.05 -0.01 -0.09 -0.10 0.02 -0.11 -0.38 0.03 35 1 0.01 0.05 -0.01 0.02 -0.08 0.05 -0.09 -0.20 -0.02 36 6 0.00 -0.01 -0.03 0.06 0.04 -0.02 0.06 -0.06 -0.11 37 6 -0.01 0.01 -0.00 0.02 -0.03 0.03 0.00 -0.01 -0.01 38 6 -0.00 0.01 0.01 -0.02 -0.04 0.02 -0.02 0.02 0.06 39 6 0.01 -0.01 -0.02 -0.01 -0.05 0.00 0.04 -0.03 -0.06 40 6 -0.01 0.00 0.02 0.03 0.02 0.02 -0.02 0.02 0.04 41 6 -0.01 -0.00 -0.00 0.08 0.02 0.03 -0.00 -0.00 -0.01 42 1 -0.03 0.00 0.01 0.07 0.01 0.04 -0.05 0.05 0.08 43 1 -0.02 0.01 0.05 0.00 0.08 -0.00 -0.08 0.07 0.16 44 1 0.03 -0.02 -0.03 -0.04 -0.05 -0.03 0.06 -0.05 -0.11 45 1 -0.01 0.03 0.03 -0.03 -0.04 0.03 -0.08 0.08 0.17 46 1 -0.03 0.02 0.02 0.03 -0.08 0.08 -0.04 0.03 0.06 47 6 0.25 0.13 -0.01 0.16 0.01 -0.03 -0.08 -0.03 0.01 48 6 -0.04 0.02 -0.00 0.03 -0.06 0.02 -0.01 -0.01 -0.01 49 6 -0.12 -0.04 0.01 -0.05 -0.04 0.01 0.04 0.01 -0.01 50 6 0.17 0.06 -0.02 0.07 0.07 0.03 -0.04 -0.02 0.00 51 6 -0.11 -0.05 -0.01 -0.06 0.00 0.03 0.03 0.01 0.01 52 6 -0.04 0.01 -0.02 0.00 -0.03 0.03 0.01 -0.00 0.01 53 1 -0.24 -0.06 -0.04 -0.10 -0.07 0.08 0.06 0.02 0.00 54 1 -0.32 -0.15 -0.00 -0.19 -0.04 0.05 0.10 0.04 0.00 55 1 0.33 0.11 -0.03 0.13 0.11 0.02 -0.08 -0.03 0.00 56 1 -0.32 -0.14 0.06 -0.19 -0.08 -0.04 0.12 0.04 -0.01 57 1 -0.21 -0.04 0.01 -0.07 -0.10 0.03 0.05 0.01 -0.02 40 41 42 A A A Frequencies -- 537.8876 567.2050 585.3461 Red. masses -- 4.8119 5.0085 3.5604 Frc consts -- 0.8202 0.9494 0.7187 IR Inten -- 72.8377 95.5302 12.2195 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.20 0.05 0.15 0.07 -0.14 -0.01 0.01 -0.05 2 8 0.07 0.05 0.02 0.05 0.03 0.07 -0.09 -0.11 0.10 3 6 0.07 0.00 -0.03 -0.05 -0.01 0.02 0.08 -0.15 0.06 4 6 -0.03 -0.04 0.04 -0.20 -0.12 0.06 0.16 0.14 0.14 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.00 -0.03 0.07 -0.01 6 1 0.05 -0.07 0.01 0.30 -0.22 -0.02 -0.26 0.23 -0.17 7 1 -0.01 0.00 -0.01 0.02 0.25 -0.02 -0.18 0.10 -0.12 8 1 0.04 -0.03 -0.01 0.04 0.20 -0.04 0.06 -0.30 -0.09 9 1 -0.13 -0.14 -0.00 -0.19 -0.07 0.05 0.17 0.22 0.14 10 6 -0.01 -0.04 -0.04 -0.02 0.01 0.03 0.00 -0.09 -0.12 11 1 -0.07 -0.08 -0.02 -0.03 -0.04 0.01 -0.10 0.15 0.06 12 1 -0.04 -0.15 -0.12 -0.02 -0.00 0.03 -0.05 -0.06 -0.31 13 1 -0.07 0.00 0.07 -0.01 0.02 0.07 -0.04 -0.12 -0.32 14 6 0.03 -0.03 -0.04 -0.07 -0.06 -0.11 0.03 0.01 -0.11 15 6 -0.01 0.00 0.01 -0.00 -0.03 0.03 0.02 0.10 -0.04 16 6 -0.02 0.02 0.00 0.00 -0.02 0.03 0.03 0.05 -0.01 17 6 -0.05 0.00 -0.01 0.03 -0.02 -0.06 -0.07 -0.03 -0.01 18 6 0.00 -0.00 0.04 0.06 0.05 0.11 -0.02 0.01 0.10 19 6 0.00 -0.04 0.01 0.01 -0.00 -0.02 -0.03 0.02 -0.02 20 1 -0.01 -0.03 0.02 0.06 -0.01 0.01 -0.12 0.08 -0.00 21 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.06 -0.01 -0.05 -0.01 -0.05 -0.19 -0.09 -0.11 -0.09 23 1 -0.01 0.02 0.01 -0.02 0.02 0.08 0.12 0.01 0.02 24 1 -0.04 -0.00 0.07 0.06 0.03 0.16 0.04 0.13 0.04 25 6 -0.10 -0.12 0.02 0.05 -0.10 -0.00 -0.01 -0.04 0.01 26 6 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.02 27 6 0.05 0.05 0.01 -0.02 0.04 -0.04 0.00 0.02 -0.00 28 6 0.02 -0.11 -0.01 -0.09 -0.02 0.02 -0.01 -0.02 -0.00 29 6 0.02 0.06 -0.04 0.01 0.04 0.03 0.01 0.02 -0.00 30 6 -0.02 -0.02 -0.04 0.02 -0.02 0.07 0.00 -0.01 0.02 31 1 0.06 0.09 -0.05 -0.01 0.07 0.05 0.02 0.02 0.01 32 1 0.05 0.23 -0.02 0.09 0.12 -0.03 0.03 0.07 -0.02 33 1 0.01 -0.14 0.00 -0.09 -0.03 0.02 -0.01 -0.03 -0.00 34 1 0.08 0.21 -0.01 0.05 0.12 -0.04 0.02 0.08 -0.01 35 1 0.09 0.10 -0.03 -0.03 0.08 0.03 0.01 0.02 0.02 36 6 0.10 -0.04 -0.21 -0.06 0.11 0.09 -0.01 0.02 0.03 37 6 -0.03 -0.01 -0.05 -0.06 0.02 0.00 -0.00 -0.00 0.02 38 6 -0.08 0.03 0.07 0.00 -0.04 -0.07 0.01 -0.01 -0.01 39 6 0.05 -0.11 -0.09 -0.05 -0.01 0.10 -0.01 0.01 0.02 40 6 -0.03 0.01 0.10 0.05 -0.04 -0.03 0.02 0.01 -0.01 41 6 0.02 -0.02 0.00 -0.00 0.01 0.03 0.01 0.02 0.01 42 1 -0.09 0.01 0.16 0.02 -0.09 -0.07 0.03 -0.00 -0.02 43 1 -0.14 0.14 0.27 0.12 -0.10 -0.20 0.04 -0.00 -0.06 44 1 0.09 -0.14 -0.14 -0.05 -0.01 0.12 -0.02 0.01 0.01 45 1 -0.16 0.17 0.27 0.12 -0.07 -0.23 0.03 -0.03 -0.05 46 1 -0.09 0.02 0.11 0.01 -0.07 -0.08 0.01 -0.03 -0.00 47 6 -0.09 -0.06 0.07 -0.09 -0.07 -0.05 -0.02 -0.02 -0.02 48 6 -0.01 -0.04 -0.01 0.00 -0.05 0.02 0.01 -0.02 0.00 49 6 0.04 0.03 -0.04 0.05 0.01 0.02 0.01 -0.01 0.00 50 6 -0.06 -0.02 -0.04 -0.07 0.00 0.06 -0.02 0.00 0.02 51 6 0.05 -0.00 0.01 0.03 0.06 -0.01 0.01 0.01 0.00 52 6 0.03 -0.07 0.04 -0.03 0.01 -0.01 -0.01 -0.00 0.00 53 1 0.12 -0.04 0.02 0.06 0.03 0.04 0.01 -0.00 0.02 54 1 0.14 0.09 0.05 0.16 0.08 -0.04 0.04 0.02 -0.01 55 1 -0.10 -0.02 -0.05 -0.09 -0.02 0.07 -0.02 0.01 0.01 56 1 0.16 0.08 -0.05 0.17 0.07 -0.04 0.04 0.01 -0.02 57 1 0.09 -0.05 -0.06 0.08 0.03 0.06 0.02 -0.01 0.01 43 44 45 A A A Frequencies -- 613.2813 634.3097 634.9796 Red. masses -- 4.7375 6.3737 6.3815 Frc consts -- 1.0498 1.5109 1.5160 IR Inten -- 18.8937 0.9545 7.4762 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 -0.04 0.02 -0.01 0.00 -0.01 0.02 0.02 0.02 2 8 0.04 0.02 -0.09 0.02 0.02 0.01 -0.05 -0.04 -0.04 3 6 -0.02 0.08 0.03 0.02 0.01 -0.01 -0.04 -0.00 0.01 4 6 0.11 0.04 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.02 5 6 0.06 -0.08 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 6 1 -0.07 0.03 0.03 0.02 -0.02 -0.00 -0.01 0.00 0.02 7 1 0.07 -0.20 0.04 -0.01 0.03 -0.01 0.03 -0.06 0.02 8 1 0.01 -0.13 0.05 0.00 0.01 -0.01 -0.02 0.00 0.02 9 1 0.17 0.02 0.03 -0.03 -0.02 0.00 0.05 0.00 -0.00 10 6 -0.05 0.14 0.16 0.00 -0.01 -0.01 -0.00 0.01 0.01 11 1 -0.09 0.13 0.19 -0.01 -0.02 -0.01 0.03 0.02 -0.01 12 1 -0.07 0.10 0.11 -0.01 -0.04 -0.03 0.02 0.08 0.07 13 1 -0.08 0.16 0.21 -0.02 0.01 0.03 0.04 -0.01 -0.05 14 6 -0.10 -0.11 -0.24 0.02 -0.01 0.01 -0.04 0.01 -0.00 15 6 -0.02 -0.05 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.00 16 6 0.02 0.02 0.10 0.00 0.02 -0.01 -0.00 -0.03 0.02 17 6 -0.01 -0.05 -0.15 -0.02 0.01 0.01 0.03 -0.01 -0.01 18 6 0.09 0.12 0.27 -0.01 -0.01 -0.01 0.01 0.02 0.00 19 6 -0.02 -0.03 -0.08 0.00 -0.02 0.01 -0.00 0.03 -0.02 20 1 0.02 -0.04 -0.06 -0.01 -0.01 0.01 0.01 0.02 -0.02 21 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 -0.10 -0.16 -0.47 -0.01 0.01 0.02 0.03 -0.00 -0.03 23 1 0.03 0.09 0.26 0.00 0.01 -0.02 -0.02 -0.02 0.02 24 1 0.05 0.05 0.20 -0.02 -0.01 0.01 0.03 0.02 -0.02 25 6 -0.03 0.02 0.01 0.02 0.01 0.10 -0.01 -0.02 -0.04 26 6 0.00 0.01 0.02 0.19 -0.06 0.10 -0.07 0.01 -0.04 27 6 0.01 -0.01 0.02 0.09 -0.06 -0.19 -0.03 0.03 0.06 28 6 0.03 -0.00 -0.01 -0.01 -0.00 -0.10 -0.00 -0.02 0.04 29 6 -0.00 -0.01 -0.02 -0.20 0.06 -0.11 0.08 -0.01 0.04 30 6 -0.01 0.01 -0.02 -0.09 0.05 0.17 0.03 -0.03 -0.06 31 1 0.01 -0.02 -0.02 0.03 0.00 0.20 -0.02 0.00 -0.07 32 1 -0.03 -0.02 0.01 -0.15 0.03 -0.18 0.07 0.04 0.06 33 1 0.03 -0.01 -0.01 0.08 -0.01 0.16 -0.04 -0.01 -0.05 34 1 -0.03 -0.02 0.02 -0.04 -0.01 -0.21 0.04 0.05 0.07 35 1 0.02 -0.02 -0.00 0.14 -0.04 0.16 -0.05 0.01 -0.06 36 6 0.01 -0.03 0.00 0.01 0.01 0.01 -0.11 0.01 -0.06 37 6 0.03 0.00 0.00 0.02 0.03 0.00 -0.21 -0.18 -0.02 38 6 -0.00 0.02 0.00 -0.02 0.02 -0.03 0.14 -0.20 0.17 39 6 0.00 0.02 -0.02 -0.02 -0.01 0.00 0.11 -0.01 0.06 40 6 -0.03 -0.01 -0.00 -0.02 -0.03 -0.00 0.23 0.20 0.02 41 6 -0.00 -0.02 -0.00 0.02 -0.02 0.03 -0.12 0.19 -0.16 42 1 0.01 0.02 0.01 0.03 -0.01 0.03 -0.22 0.06 -0.14 43 1 -0.04 -0.00 0.03 -0.02 -0.01 -0.03 0.26 0.09 0.11 44 1 0.02 0.02 -0.01 0.02 -0.01 0.03 -0.21 -0.01 -0.12 45 1 -0.04 0.00 0.03 -0.02 0.01 -0.04 0.23 -0.07 0.16 46 1 0.02 0.03 0.02 0.02 0.00 0.02 -0.24 -0.07 -0.10 47 6 0.02 0.02 0.01 -0.04 0.09 -0.04 -0.03 0.05 0.02 48 6 0.01 0.02 -0.01 -0.05 0.08 -0.21 -0.04 0.06 -0.11 49 6 -0.01 -0.01 -0.01 0.09 -0.21 -0.13 0.04 -0.09 -0.07 50 6 0.02 -0.00 -0.01 0.04 -0.09 0.03 0.01 -0.06 -0.01 51 6 -0.01 -0.02 0.01 0.07 -0.09 0.23 0.05 -0.06 0.12 52 6 0.01 0.01 0.01 -0.07 0.19 0.11 -0.04 0.07 0.07 53 1 -0.02 0.00 -0.01 -0.13 0.20 -0.00 -0.04 0.09 -0.02 54 1 -0.05 -0.04 0.02 0.06 -0.19 0.14 0.07 -0.08 0.10 55 1 0.02 0.01 -0.02 -0.13 0.16 -0.06 -0.05 0.08 -0.06 56 1 -0.06 -0.04 0.01 0.09 -0.24 -0.01 0.07 -0.10 0.02 57 1 -0.02 0.00 -0.02 -0.10 0.16 -0.12 -0.04 0.09 -0.08 46 47 48 A A A Frequencies -- 636.3249 651.5450 672.6721 Red. masses -- 6.4018 6.0154 7.0185 Frc consts -- 1.5272 1.5045 1.8711 IR Inten -- 0.6647 41.1612 18.5574 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.02 -0.01 -0.09 -0.05 -0.07 0.03 0.02 0.01 2 8 -0.01 -0.01 -0.00 0.11 0.12 0.06 -0.14 -0.07 -0.10 3 6 -0.01 -0.02 0.01 0.13 0.05 -0.02 -0.03 0.01 0.02 4 6 -0.01 -0.01 0.01 -0.07 -0.04 0.06 -0.03 -0.03 0.03 5 6 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.02 -0.03 0.01 6 1 0.01 -0.01 -0.02 0.09 -0.08 -0.03 0.06 -0.06 0.00 7 1 -0.01 0.02 -0.01 -0.05 0.14 -0.03 0.01 0.01 -0.00 8 1 0.01 -0.01 -0.01 0.04 0.03 -0.04 0.03 -0.02 -0.00 9 1 -0.00 0.00 0.02 -0.17 -0.06 0.00 -0.01 -0.03 0.04 10 6 0.00 -0.01 -0.02 -0.00 0.02 0.02 -0.01 0.03 0.04 11 1 0.00 0.01 -0.01 -0.11 -0.04 0.08 0.02 0.10 0.05 12 1 0.00 0.01 -0.02 -0.06 -0.20 -0.15 0.00 0.11 0.08 13 1 0.02 -0.02 -0.05 -0.13 0.11 0.24 0.02 -0.00 -0.07 14 6 -0.00 0.01 0.01 0.16 -0.08 -0.01 0.04 -0.08 0.02 15 6 -0.00 0.01 0.00 0.10 -0.02 -0.02 0.18 -0.07 -0.03 16 6 -0.00 -0.01 -0.00 0.07 0.21 -0.10 0.18 0.27 -0.14 17 6 0.01 -0.00 0.01 -0.14 0.09 0.01 -0.06 0.13 -0.05 18 6 -0.00 -0.01 -0.01 -0.09 -0.00 0.02 -0.16 0.12 0.02 19 6 0.00 0.01 0.00 -0.04 -0.20 0.09 -0.14 -0.17 0.09 20 1 0.00 0.01 0.00 -0.08 -0.17 0.11 -0.09 -0.21 0.07 21 35 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.02 0.00 22 1 0.01 0.01 0.02 -0.13 -0.05 0.07 -0.05 -0.16 0.02 23 1 -0.00 -0.01 -0.01 0.11 0.20 -0.09 0.13 0.30 -0.13 24 1 0.01 0.01 -0.01 -0.10 -0.12 0.10 0.02 -0.16 0.03 25 6 -0.02 -0.01 -0.10 -0.07 0.05 0.01 0.12 -0.05 -0.04 26 6 -0.20 0.06 -0.10 -0.02 0.04 0.05 -0.00 -0.01 -0.10 27 6 -0.10 0.06 0.20 -0.02 -0.01 0.10 -0.02 -0.00 -0.11 28 6 0.02 -0.01 0.10 0.08 -0.00 -0.01 -0.12 0.05 0.04 29 6 0.22 -0.06 0.11 0.03 -0.03 -0.03 0.04 -0.00 0.09 30 6 0.10 -0.05 -0.18 0.01 0.02 -0.08 0.05 -0.02 0.10 31 1 -0.04 -0.03 -0.20 0.03 -0.05 -0.07 -0.04 0.04 0.08 32 1 0.16 -0.04 0.18 -0.06 -0.09 0.05 0.14 -0.03 -0.03 33 1 -0.09 -0.01 -0.18 0.05 -0.02 -0.08 -0.11 0.05 0.06 34 1 0.03 0.02 0.23 -0.10 -0.06 0.10 0.12 -0.04 -0.09 35 1 -0.14 0.02 -0.16 0.02 -0.03 -0.02 -0.08 0.03 -0.01 36 6 0.06 0.03 0.02 -0.03 -0.03 0.00 0.01 0.00 0.00 37 6 0.08 0.10 0.00 -0.02 -0.04 0.02 0.01 0.01 0.00 38 6 -0.09 0.10 -0.10 0.05 -0.05 0.04 -0.00 0.01 -0.02 39 6 -0.07 -0.02 -0.01 0.02 0.02 0.01 -0.01 0.01 -0.00 40 6 -0.09 -0.10 -0.01 0.03 0.04 -0.01 -0.01 -0.01 -0.01 41 6 0.08 -0.09 0.10 -0.05 0.04 -0.04 0.01 -0.01 0.01 42 1 0.12 -0.05 0.09 -0.04 0.03 -0.04 0.01 0.00 0.02 43 1 -0.11 -0.03 -0.08 0.05 -0.01 0.00 -0.01 -0.01 -0.01 44 1 0.10 -0.02 0.07 -0.06 0.02 -0.03 0.01 0.02 0.02 45 1 -0.11 0.05 -0.11 0.05 -0.06 0.03 -0.01 0.01 -0.01 46 1 0.12 0.01 0.06 -0.04 0.02 -0.02 0.01 0.00 0.03 47 6 -0.04 0.06 -0.03 0.02 -0.04 -0.15 -0.01 0.05 0.15 48 6 -0.04 0.06 -0.16 0.06 -0.09 -0.00 -0.05 0.11 -0.00 49 6 0.06 -0.16 -0.10 0.03 -0.10 0.02 -0.04 0.11 -0.02 50 6 0.03 -0.07 0.03 0.01 0.05 0.14 0.00 -0.05 -0.15 51 6 0.05 -0.07 0.18 -0.05 0.08 -0.02 0.05 -0.09 0.05 52 6 -0.06 0.14 0.09 -0.03 0.10 -0.05 0.04 -0.10 0.06 53 1 -0.07 0.16 -0.01 -0.05 0.07 0.07 0.02 -0.08 -0.07 54 1 0.07 -0.14 0.11 -0.07 -0.05 -0.12 0.03 0.03 0.16 55 1 -0.08 0.14 -0.04 -0.01 0.05 0.14 0.00 -0.05 -0.15 56 1 0.08 -0.18 -0.01 -0.05 -0.11 -0.11 -0.00 0.09 0.14 57 1 -0.06 0.13 -0.09 -0.01 -0.01 0.09 -0.01 0.02 -0.10 49 50 51 A A A Frequencies -- 685.1284 705.6790 709.6957 Red. masses -- 6.6645 5.8913 3.0015 Frc consts -- 1.8432 1.7285 0.8907 IR Inten -- 28.5015 24.4342 19.7250 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.11 -0.04 0.14 0.02 0.01 -0.01 0.04 0.09 2 8 -0.02 0.02 -0.02 -0.01 -0.11 0.04 -0.03 -0.03 -0.03 3 6 0.03 0.00 0.00 -0.13 -0.04 0.02 -0.03 0.01 -0.01 4 6 -0.04 -0.03 0.04 0.03 0.02 -0.09 0.02 0.01 -0.01 5 6 0.00 -0.02 0.01 -0.02 0.04 -0.02 0.01 -0.01 0.00 6 1 0.06 -0.07 -0.02 -0.03 0.06 0.04 -0.05 0.03 0.02 7 1 -0.02 0.05 -0.02 0.05 -0.07 0.04 0.01 -0.07 0.01 8 1 0.04 -0.02 -0.02 -0.08 0.11 0.04 -0.01 -0.03 0.01 9 1 -0.06 -0.03 0.03 0.14 0.09 -0.03 0.00 -0.05 -0.01 10 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 -0.00 -0.01 -0.01 11 1 -0.02 0.01 0.01 0.11 -0.03 -0.11 0.04 -0.01 -0.04 12 1 -0.01 -0.04 -0.05 0.05 0.16 0.16 0.02 0.05 0.05 13 1 -0.02 0.00 -0.00 0.12 -0.11 -0.19 0.04 -0.03 -0.05 14 6 0.02 0.01 -0.01 -0.13 -0.01 0.06 -0.02 0.02 0.06 15 6 -0.02 0.03 0.00 0.07 -0.11 0.02 0.01 -0.03 -0.02 16 6 -0.03 -0.03 0.01 0.10 0.06 -0.03 0.03 0.02 0.04 17 6 -0.01 -0.02 0.02 0.09 0.06 -0.06 0.02 0.00 -0.03 18 6 0.03 -0.04 -0.00 -0.11 0.16 -0.02 -0.01 0.04 0.02 19 6 0.03 0.02 -0.01 -0.13 0.01 0.02 -0.03 -0.00 -0.02 20 1 0.01 0.03 0.00 -0.03 -0.07 -0.03 -0.04 -0.06 -0.15 21 35 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 22 1 -0.01 0.03 0.02 0.09 -0.11 -0.04 -0.02 -0.08 -0.15 23 1 0.00 -0.04 0.02 -0.06 0.13 -0.06 -0.03 0.01 -0.05 24 1 -0.01 0.04 0.01 0.09 -0.12 -0.07 -0.03 -0.09 -0.19 25 6 0.03 -0.01 -0.01 -0.15 0.09 0.06 0.06 0.00 -0.02 26 6 -0.01 -0.01 -0.02 -0.01 -0.02 0.16 -0.01 -0.03 -0.06 27 6 -0.01 0.01 -0.02 0.03 0.05 0.17 0.02 0.04 -0.07 28 6 -0.03 -0.00 0.01 0.16 -0.11 -0.06 -0.06 -0.00 0.02 29 6 0.02 0.00 0.02 -0.09 0.06 -0.15 0.04 0.04 0.04 30 6 0.01 -0.02 0.02 -0.12 -0.01 -0.14 0.02 -0.03 0.05 31 1 -0.00 0.03 0.01 0.02 -0.09 -0.11 -0.08 -0.15 0.05 32 1 0.06 0.05 -0.01 -0.22 0.18 0.04 0.05 -0.07 -0.01 33 1 -0.03 0.02 -0.00 0.15 -0.13 -0.05 -0.11 -0.16 0.06 34 1 0.05 0.04 -0.01 -0.16 0.17 0.13 0.07 -0.07 -0.05 35 1 -0.02 0.02 -0.01 0.08 -0.11 0.03 -0.09 -0.13 -0.00 36 6 -0.05 -0.28 0.11 -0.00 -0.03 0.01 -0.01 0.01 0.02 37 6 0.21 -0.06 0.14 0.03 0.01 0.02 0.02 -0.01 -0.03 38 6 0.21 -0.03 0.13 0.02 0.01 0.00 -0.02 0.02 0.03 39 6 0.06 0.29 -0.12 0.00 0.04 -0.01 0.02 -0.02 -0.03 40 6 -0.23 -0.05 -0.10 -0.04 -0.02 -0.01 -0.02 0.01 0.03 41 6 -0.22 -0.07 -0.08 -0.03 -0.02 0.00 0.02 -0.02 -0.03 42 1 -0.06 0.15 -0.11 0.01 0.01 -0.02 0.05 -0.04 -0.08 43 1 -0.14 -0.33 0.09 -0.01 -0.08 -0.03 -0.03 0.02 0.04 44 1 0.07 0.29 -0.11 0.05 0.03 -0.02 0.05 -0.04 -0.08 45 1 -0.01 -0.33 0.16 0.01 -0.05 -0.04 -0.03 0.03 0.04 46 1 0.14 0.16 0.00 0.04 -0.00 -0.01 0.04 -0.04 -0.06 47 6 0.00 0.01 0.01 0.01 0.00 -0.01 0.08 -0.00 -0.10 48 6 -0.02 -0.00 -0.02 -0.03 -0.02 0.00 -0.02 -0.11 0.00 49 6 0.02 -0.01 -0.02 0.02 -0.00 0.00 0.13 -0.04 -0.00 50 6 -0.02 -0.01 -0.01 -0.03 -0.01 0.02 -0.06 0.01 0.11 51 6 0.02 -0.01 0.03 0.01 0.02 -0.01 0.06 0.12 -0.06 52 6 -0.02 -0.01 0.02 -0.04 -0.00 -0.01 -0.09 0.05 -0.05 53 1 -0.01 -0.00 0.00 0.04 0.03 -0.00 -0.36 -0.07 0.06 54 1 0.06 0.02 0.03 0.15 0.06 -0.04 -0.11 -0.07 -0.14 55 1 -0.03 0.02 -0.02 0.05 0.02 0.01 -0.41 -0.15 0.14 56 1 0.06 0.01 -0.01 0.14 0.05 -0.02 -0.08 -0.11 -0.12 57 1 -0.02 0.01 -0.01 0.03 0.02 0.01 -0.32 -0.17 0.08 52 53 54 A A A Frequencies -- 713.7695 715.1729 717.3065 Red. masses -- 1.7292 1.7898 2.1203 Frc consts -- 0.5191 0.5394 0.6428 IR Inten -- 6.3411 48.1510 119.5435 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 0.02 0.02 -0.00 0.03 0.06 2 8 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.03 -0.02 3 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.00 4 6 0.02 0.01 0.01 -0.00 -0.00 -0.02 0.03 0.02 -0.00 5 6 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 6 1 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.05 0.04 0.00 7 1 -0.00 -0.02 -0.00 0.01 -0.01 0.01 0.01 -0.07 0.01 8 1 0.01 -0.04 -0.00 -0.03 0.03 0.01 -0.00 -0.05 0.01 9 1 0.03 0.02 0.02 0.00 -0.02 -0.01 0.05 -0.01 0.01 10 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.00 11 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 0.01 0.00 -0.01 12 1 -0.01 0.00 -0.01 0.01 0.02 0.02 0.00 0.04 0.03 13 1 -0.02 0.02 0.03 0.02 -0.03 -0.04 0.01 -0.01 -0.03 14 6 -0.04 -0.04 -0.11 0.01 0.03 0.08 -0.07 -0.03 -0.07 15 6 0.02 0.01 0.05 -0.00 -0.02 -0.03 0.02 -0.02 0.04 16 6 -0.02 -0.03 -0.09 0.02 0.03 0.06 0.00 -0.02 -0.07 17 6 0.02 0.02 0.04 -0.00 -0.01 -0.03 0.04 0.03 0.01 18 6 -0.02 -0.01 -0.05 0.00 0.02 0.03 -0.04 0.03 -0.04 19 6 0.00 0.02 0.05 -0.02 -0.01 -0.03 -0.03 0.03 0.04 20 1 0.08 0.11 0.30 -0.06 -0.07 -0.19 0.06 0.07 0.20 21 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.09 0.11 0.29 -0.05 -0.09 -0.20 0.10 0.06 0.21 23 1 0.01 0.05 0.09 -0.02 -0.02 -0.07 -0.01 0.06 0.06 24 1 0.11 0.13 0.38 -0.06 -0.11 -0.26 0.11 0.08 0.27 25 6 0.00 0.01 -0.00 0.01 -0.04 -0.00 0.02 -0.05 -0.01 26 6 -0.00 -0.01 0.00 0.01 0.02 -0.02 0.01 0.02 -0.04 27 6 0.00 0.01 -0.00 -0.02 -0.05 -0.02 -0.02 -0.06 -0.04 28 6 -0.00 -0.00 0.00 -0.01 0.02 0.01 -0.02 0.03 0.01 29 6 0.00 0.01 -0.00 -0.01 -0.05 0.02 -0.01 -0.06 0.03 30 6 -0.00 -0.01 0.00 0.01 0.01 0.01 0.02 0.02 0.02 31 1 -0.02 -0.04 0.01 0.06 0.19 -0.01 0.07 0.23 -0.00 32 1 -0.00 -0.02 0.00 0.06 0.10 -0.02 0.08 0.12 -0.02 33 1 -0.02 -0.05 0.01 0.07 0.23 -0.01 0.08 0.29 -0.00 34 1 -0.01 -0.02 -0.00 0.06 0.08 -0.03 0.09 0.10 -0.04 35 1 -0.02 -0.04 0.00 0.06 0.18 -0.02 0.07 0.23 -0.03 36 6 -0.03 0.02 0.05 -0.02 0.02 0.04 0.01 -0.01 -0.02 37 6 0.02 -0.02 -0.04 0.02 -0.02 -0.03 -0.00 0.01 0.01 38 6 -0.04 0.04 0.08 -0.03 0.03 0.06 0.02 -0.02 -0.05 39 6 0.02 -0.02 -0.03 0.01 -0.01 -0.03 -0.00 0.01 0.00 40 6 -0.04 0.04 0.08 -0.04 0.03 0.06 0.02 -0.03 -0.05 41 6 0.02 -0.02 -0.03 0.01 -0.02 -0.03 -0.01 0.00 0.01 42 1 0.16 -0.14 -0.29 0.12 -0.11 -0.23 -0.11 0.10 0.21 43 1 0.08 -0.07 -0.14 0.05 -0.06 -0.10 -0.09 0.07 0.16 44 1 0.20 -0.18 -0.36 0.15 -0.13 -0.28 -0.14 0.14 0.27 45 1 0.07 -0.07 -0.14 0.05 -0.05 -0.09 -0.08 0.07 0.15 46 1 0.16 -0.14 -0.28 0.12 -0.11 -0.21 -0.10 0.10 0.20 47 6 0.00 0.00 -0.00 -0.05 -0.03 -0.02 -0.02 -0.03 -0.06 48 6 -0.00 -0.00 -0.00 0.05 -0.00 -0.01 0.04 -0.05 -0.01 49 6 0.00 0.00 -0.00 -0.06 -0.06 0.00 -0.01 -0.08 0.00 50 6 -0.00 -0.00 -0.00 0.03 0.02 0.03 0.00 0.02 0.07 51 6 0.00 0.00 -0.00 -0.08 -0.01 -0.00 -0.06 0.03 -0.03 52 6 -0.00 0.00 -0.00 0.03 0.04 -0.01 -0.01 0.05 -0.04 53 1 -0.02 -0.01 0.00 0.25 0.11 -0.01 0.14 0.09 0.01 54 1 -0.01 -0.01 -0.00 0.10 0.04 -0.04 0.09 0.02 -0.10 55 1 -0.02 -0.01 0.00 0.30 0.15 0.00 0.17 0.10 0.05 56 1 -0.01 -0.01 -0.00 0.11 0.02 -0.05 0.10 -0.01 -0.10 57 1 -0.02 -0.01 0.00 0.24 0.10 0.00 0.14 0.04 0.03 55 56 57 A A A Frequencies -- 717.9355 749.7870 759.8061 Red. masses -- 1.7588 3.6489 2.3266 Frc consts -- 0.5341 1.2086 0.7914 IR Inten -- 7.6878 200.2582 32.1006 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 -0.02 -0.09 0.01 -0.07 0.03 -0.00 0.01 2 8 -0.00 0.00 0.00 0.19 0.03 0.14 -0.04 -0.07 0.01 3 6 0.00 0.00 -0.00 -0.03 -0.04 0.01 0.01 -0.03 0.02 4 6 -0.00 -0.00 0.00 0.05 0.03 -0.04 -0.03 -0.03 -0.08 5 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.04 0.04 -0.02 6 1 0.01 -0.01 -0.01 -0.06 0.07 0.01 0.03 -0.01 0.05 7 1 0.00 0.01 0.00 0.01 -0.03 0.02 0.04 0.00 0.04 8 1 0.00 -0.00 -0.00 -0.05 0.04 0.01 -0.09 0.19 0.03 9 1 -0.01 0.01 -0.00 0.08 0.05 -0.02 0.00 0.01 -0.07 10 6 -0.00 -0.00 -0.00 0.00 -0.04 -0.05 -0.01 0.04 0.06 11 1 -0.00 0.00 0.00 0.02 -0.11 -0.10 -0.01 0.09 0.09 12 1 -0.00 -0.01 -0.00 0.02 -0.05 -0.00 -0.01 0.08 0.06 13 1 -0.01 0.00 0.00 0.03 -0.05 -0.02 0.00 0.02 0.00 14 6 0.01 0.00 0.00 -0.10 0.00 0.03 0.06 -0.01 -0.02 15 6 -0.00 0.00 -0.00 0.01 -0.10 0.03 0.00 0.06 -0.02 16 6 -0.00 0.00 0.00 0.01 -0.03 0.01 -0.00 0.03 -0.02 17 6 -0.00 -0.00 0.00 0.09 0.02 -0.04 -0.06 -0.01 0.02 18 6 0.00 -0.00 0.00 -0.07 0.11 -0.02 0.04 -0.06 0.02 19 6 0.00 -0.00 -0.00 -0.08 0.05 0.00 0.05 -0.03 -0.00 20 1 -0.00 -0.00 -0.01 -0.02 0.01 -0.02 0.01 -0.00 0.03 21 35 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 22 1 -0.01 -0.00 -0.01 0.09 -0.04 -0.02 -0.05 0.02 0.05 23 1 0.00 -0.01 -0.00 -0.12 0.04 0.02 0.10 -0.00 0.03 24 1 -0.01 -0.00 -0.02 0.06 -0.07 -0.01 -0.02 0.06 0.05 25 6 -0.05 -0.06 0.01 0.03 0.01 -0.01 0.04 0.13 -0.01 26 6 0.02 0.06 0.01 -0.01 -0.02 -0.03 -0.03 -0.07 0.01 27 6 -0.04 -0.10 0.04 -0.00 0.00 -0.04 0.01 0.01 0.01 28 6 0.04 0.03 -0.01 -0.04 -0.00 0.01 -0.02 -0.09 0.01 29 6 -0.04 -0.10 -0.01 0.04 -0.00 0.03 -0.01 0.02 -0.01 30 6 0.01 0.06 -0.02 0.02 -0.02 0.03 -0.03 -0.07 -0.00 31 1 0.13 0.37 -0.05 -0.01 0.00 0.03 0.02 0.06 -0.02 32 1 0.03 0.17 -0.01 0.09 0.03 -0.02 0.12 0.41 -0.04 33 1 0.19 0.45 -0.06 -0.03 0.05 -0.00 0.12 0.28 -0.03 34 1 0.03 0.17 0.01 0.07 0.04 -0.03 0.13 0.39 -0.02 35 1 0.15 0.36 -0.03 -0.01 0.02 -0.01 0.02 0.04 -0.01 36 6 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.04 0.07 37 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.03 -0.02 -0.04 38 6 -0.01 0.00 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 39 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.03 -0.02 -0.05 40 6 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 41 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 -0.02 -0.04 42 1 0.03 -0.03 -0.05 -0.02 0.01 0.01 0.00 0.01 0.02 43 1 0.03 -0.02 -0.05 -0.03 0.02 0.06 -0.12 0.11 0.21 44 1 0.04 -0.04 -0.07 -0.04 0.03 0.03 -0.07 0.07 0.15 45 1 0.03 -0.02 -0.05 -0.02 -0.01 0.06 -0.12 0.11 0.20 46 1 0.03 -0.03 -0.05 -0.00 0.01 0.01 0.00 -0.00 0.02 47 6 0.06 0.03 0.02 -0.10 -0.04 0.03 -0.07 -0.03 0.00 48 6 -0.05 0.00 0.00 0.06 0.05 -0.00 0.04 0.02 -0.00 49 6 0.06 0.05 -0.00 -0.02 0.02 -0.00 -0.00 -0.01 -0.00 50 6 -0.03 -0.02 -0.02 0.09 0.03 -0.04 0.05 0.02 0.00 51 6 0.08 0.02 0.00 0.01 -0.03 0.03 -0.01 0.00 -0.00 52 6 -0.04 -0.03 0.01 0.09 0.00 0.02 0.04 0.02 -0.01 53 1 -0.24 -0.10 0.01 -0.13 -0.08 0.01 -0.04 -0.01 0.00 54 1 -0.09 -0.03 0.04 -0.47 -0.18 0.11 -0.23 -0.09 0.01 55 1 -0.31 -0.15 0.01 -0.34 -0.14 -0.01 -0.17 -0.07 0.02 56 1 -0.11 -0.03 0.04 -0.45 -0.18 0.06 -0.22 -0.10 0.01 57 1 -0.26 -0.10 0.00 -0.11 -0.05 -0.01 -0.04 -0.01 0.01 58 59 60 A A A Frequencies -- 768.9499 772.1261 776.3070 Red. masses -- 2.3819 2.5338 2.8893 Frc consts -- 0.8298 0.8900 1.0259 IR Inten -- 16.4851 10.2085 6.6686 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 -0.03 -0.05 0.07 -0.00 0.00 0.01 -0.04 0.00 2 8 0.06 0.04 0.04 -0.07 0.03 -0.07 -0.05 0.12 -0.10 3 6 0.00 -0.01 -0.00 0.00 0.02 -0.00 0.01 0.08 -0.04 4 6 0.01 0.00 0.02 -0.01 0.01 0.08 -0.01 0.02 0.20 5 6 0.00 -0.00 0.00 0.03 -0.04 0.02 0.06 -0.09 0.06 6 1 -0.01 0.00 -0.01 0.05 -0.06 -0.06 0.06 -0.10 -0.13 7 1 -0.01 0.02 -0.01 -0.04 0.08 -0.05 -0.12 0.16 -0.12 8 1 0.01 -0.03 -0.01 0.10 -0.14 -0.04 0.25 -0.37 -0.09 9 1 0.01 0.03 0.01 -0.02 0.03 0.07 -0.06 0.06 0.17 10 6 0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.02 -0.04 -0.08 11 1 -0.01 -0.04 -0.03 0.00 0.00 -0.02 -0.01 -0.10 -0.09 12 1 0.00 -0.05 -0.03 -0.00 -0.02 -0.05 -0.00 -0.13 -0.13 13 1 -0.01 -0.00 0.02 -0.00 -0.02 -0.05 -0.03 -0.00 0.02 14 6 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.04 0.00 0.01 15 6 -0.00 -0.03 0.01 0.00 -0.00 0.01 -0.00 -0.04 0.04 16 6 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.01 -0.02 0.03 17 6 0.02 0.01 -0.01 0.01 0.00 0.00 0.04 0.02 0.00 18 6 -0.02 0.03 -0.01 -0.00 0.00 -0.01 -0.02 0.04 -0.03 19 6 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.03 0.02 0.00 20 1 -0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 21 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.02 -0.01 -0.02 -0.00 -0.01 -0.03 0.01 -0.03 -0.12 23 1 -0.04 0.00 -0.00 -0.02 -0.02 -0.04 -0.12 -0.05 -0.13 24 1 0.00 -0.03 -0.01 -0.00 -0.01 -0.04 -0.02 -0.08 -0.11 25 6 0.01 0.03 -0.00 -0.06 -0.12 0.02 0.05 0.15 -0.01 26 6 -0.00 -0.01 0.00 0.02 0.06 0.02 -0.02 -0.06 0.01 27 6 -0.00 0.00 -0.00 -0.01 -0.01 0.03 0.01 0.01 0.01 28 6 -0.02 -0.01 0.00 0.05 0.06 -0.02 -0.02 -0.09 0.00 29 6 0.02 -0.00 0.01 -0.03 -0.01 -0.02 -0.01 0.01 -0.01 30 6 0.01 -0.02 0.01 0.00 0.06 -0.02 -0.03 -0.06 -0.00 31 1 0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 32 1 0.05 0.06 -0.01 -0.16 -0.29 0.04 0.11 0.36 -0.03 33 1 0.00 0.05 -0.02 -0.06 -0.24 0.01 0.12 0.28 -0.03 34 1 0.03 0.07 -0.01 -0.15 -0.28 0.05 0.11 0.35 -0.02 35 1 -0.00 0.01 0.01 0.01 -0.01 0.02 0.00 -0.01 0.00 36 6 -0.07 0.07 0.13 -0.06 0.06 0.12 0.01 -0.01 -0.02 37 6 0.04 -0.03 -0.06 0.02 -0.03 -0.06 -0.01 0.01 0.00 38 6 -0.01 0.00 0.02 -0.01 0.01 0.01 -0.01 -0.00 -0.00 39 6 0.04 -0.05 -0.08 0.04 -0.03 -0.07 -0.01 -0.00 0.02 40 6 -0.00 0.01 0.02 -0.02 0.00 0.01 0.01 -0.00 0.00 41 6 0.04 -0.03 -0.07 0.02 -0.03 -0.06 -0.00 0.01 0.01 42 1 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 43 1 -0.18 0.18 0.34 -0.16 0.13 0.30 0.04 -0.02 -0.06 44 1 -0.14 0.12 0.24 -0.10 0.11 0.22 0.03 -0.04 -0.05 45 1 -0.19 0.16 0.35 -0.16 0.15 0.29 0.04 -0.02 -0.07 46 1 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.02 47 6 0.13 0.06 0.00 -0.10 -0.04 0.01 -0.03 -0.01 0.00 48 6 -0.07 0.00 0.00 0.05 0.02 -0.00 0.01 -0.00 0.00 49 6 0.00 0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 50 6 -0.08 -0.05 -0.02 0.06 0.03 -0.00 0.01 0.01 0.00 51 6 0.02 -0.02 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 52 6 -0.07 -0.03 0.02 0.05 0.03 -0.01 0.01 0.00 -0.00 53 1 0.04 0.01 -0.02 -0.03 -0.00 -0.00 -0.01 -0.01 0.00 54 1 0.38 0.15 0.00 -0.27 -0.11 0.01 -0.06 -0.02 0.00 55 1 0.27 0.10 -0.04 -0.19 -0.08 0.02 -0.03 -0.02 0.00 56 1 0.34 0.17 0.02 -0.25 -0.11 0.01 -0.04 -0.02 0.00 57 1 0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.00 -0.00 61 62 63 A A A Frequencies -- 799.4594 860.7956 862.0606 Red. masses -- 1.5850 1.2476 1.2516 Frc consts -- 0.5969 0.5446 0.5480 IR Inten -- 22.3352 0.4862 0.2580 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -0.01 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 6 1 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.02 0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.01 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 10 6 0.01 -0.03 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.03 -0.04 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.02 -0.03 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.03 -0.04 -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 16 6 -0.02 -0.02 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.02 -0.04 -0.10 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.02 0.03 0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.01 20 1 -0.05 -0.07 -0.18 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 21 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.13 0.18 0.45 0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.17 0.25 0.65 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.09 0.12 0.32 -0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 -0.01 -0.03 0.00 0.01 0.02 -0.00 27 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.02 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.01 0.03 -0.00 -0.01 -0.02 0.00 30 6 -0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.01 -0.02 0.00 31 1 -0.00 -0.00 -0.00 -0.08 -0.20 0.02 0.05 0.14 -0.01 32 1 0.00 0.02 -0.00 -0.07 -0.18 0.02 0.05 0.14 -0.01 33 1 0.01 0.01 -0.00 0.01 0.03 -0.01 -0.00 -0.01 0.00 34 1 0.00 0.01 0.00 0.08 0.21 -0.02 -0.06 -0.15 0.01 35 1 -0.00 -0.00 0.00 0.07 0.18 -0.01 -0.05 -0.13 0.01 36 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 37 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.02 -0.02 -0.04 38 6 -0.00 0.00 -0.00 0.01 -0.01 -0.03 0.03 -0.03 -0.06 39 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 6 0.00 0.00 0.00 -0.01 0.01 0.03 -0.03 0.03 0.06 41 6 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.03 0.03 0.06 42 1 0.00 -0.00 -0.00 0.08 -0.08 -0.15 0.19 -0.17 -0.35 43 1 0.00 -0.00 -0.01 0.09 -0.08 -0.17 0.20 -0.19 -0.38 44 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 0.01 0.03 45 1 0.00 0.00 -0.00 -0.09 0.09 0.17 -0.21 0.20 0.39 46 1 -0.00 0.00 0.00 -0.08 0.07 0.14 -0.17 0.16 0.31 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 -0.05 -0.02 0.01 0.02 0.01 -0.00 49 6 -0.00 0.00 0.00 -0.06 -0.02 0.00 0.02 0.01 -0.00 50 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 51 6 -0.00 0.00 -0.00 0.06 0.02 -0.00 -0.02 -0.01 0.00 52 6 0.00 0.00 -0.00 0.05 0.02 -0.00 -0.02 -0.01 0.00 53 1 -0.00 0.00 -0.00 -0.37 -0.13 0.03 0.14 0.05 -0.01 54 1 -0.00 -0.00 -0.00 -0.38 -0.16 0.03 0.13 0.05 -0.01 55 1 -0.00 -0.00 0.00 0.03 0.02 -0.01 -0.02 -0.01 0.00 56 1 -0.00 -0.00 0.00 0.39 0.18 -0.03 -0.14 -0.06 0.01 57 1 -0.00 -0.00 -0.00 0.33 0.13 -0.02 -0.12 -0.05 0.01 64 65 66 A A A Frequencies -- 866.1956 895.2871 910.1969 Red. masses -- 1.2459 2.5523 2.0795 Frc consts -- 0.5508 1.2053 1.0150 IR Inten -- 0.5033 18.8390 28.7015 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 2 8 0.00 0.00 -0.00 -0.08 -0.04 -0.02 0.01 0.16 -0.07 3 6 -0.00 -0.00 0.00 0.23 -0.01 -0.00 0.01 -0.10 0.12 4 6 -0.00 -0.00 0.00 -0.02 -0.06 -0.05 -0.02 -0.03 -0.04 5 6 0.00 -0.00 -0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.03 6 1 0.00 -0.00 0.00 0.05 -0.04 0.03 0.04 -0.04 0.06 7 1 -0.00 -0.00 -0.00 0.01 0.06 0.02 0.07 -0.04 0.05 8 1 -0.00 0.00 0.00 -0.08 0.18 0.01 -0.10 0.18 0.04 9 1 0.01 0.00 0.01 -0.12 -0.07 -0.11 0.11 0.01 0.03 10 6 -0.00 -0.00 -0.00 0.10 0.04 0.06 0.01 -0.10 0.01 11 1 0.00 0.00 -0.00 -0.24 0.24 0.39 -0.02 0.29 0.22 12 1 0.00 0.01 0.00 -0.08 -0.31 -0.49 -0.02 0.12 -0.11 13 1 -0.00 -0.00 -0.01 -0.22 0.17 0.17 0.02 -0.20 -0.43 14 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.04 15 6 0.00 0.00 -0.00 -0.01 -0.05 0.02 -0.01 -0.01 -0.06 16 6 0.00 0.00 -0.00 -0.04 -0.07 0.04 0.01 0.01 0.00 17 6 -0.00 0.00 0.00 0.07 0.00 -0.03 0.01 0.02 0.05 18 6 0.00 -0.00 -0.00 -0.09 0.11 -0.02 -0.01 0.01 0.01 19 6 0.00 -0.00 0.00 -0.07 0.07 0.01 -0.02 -0.02 -0.08 20 1 -0.00 -0.00 -0.01 -0.12 0.06 -0.09 0.12 0.17 0.43 21 35 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.08 -0.01 0.05 -0.08 -0.15 -0.30 23 1 0.00 -0.00 -0.00 -0.16 -0.00 0.06 0.02 -0.01 -0.03 24 1 0.00 0.00 0.00 0.01 -0.05 -0.03 0.09 0.13 0.29 25 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.02 -0.06 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.02 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.02 0.06 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.02 0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.13 -0.37 0.04 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 32 1 -0.15 -0.41 0.04 -0.01 -0.01 0.00 0.00 0.02 0.00 33 1 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.02 0.01 34 1 0.16 0.41 -0.04 0.00 0.02 0.00 0.00 -0.01 -0.00 35 1 0.15 0.38 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.01 36 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 37 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 38 6 0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 40 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 41 6 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 42 1 0.03 -0.02 -0.05 0.01 0.00 0.00 -0.02 0.01 0.01 43 1 0.03 -0.03 -0.05 0.00 0.01 0.00 0.01 -0.02 -0.01 44 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.02 45 1 -0.03 0.03 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 46 1 -0.03 0.02 0.04 -0.00 -0.00 0.00 -0.02 0.03 0.01 47 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 48 6 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 49 6 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 50 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 51 6 -0.04 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 52 6 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 53 1 0.21 0.08 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 54 1 0.25 0.10 -0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.01 55 1 -0.00 -0.01 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 56 1 -0.25 -0.11 0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 57 1 -0.21 -0.09 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 916.9340 927.2593 935.7865 Red. masses -- 1.4428 1.6498 1.3762 Frc consts -- 0.7147 0.8358 0.7100 IR Inten -- 6.4667 24.8594 0.2020 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 2 8 0.01 0.05 -0.02 -0.02 -0.08 0.02 0.00 0.00 0.00 3 6 -0.01 -0.04 0.03 0.02 0.07 -0.04 -0.00 -0.01 0.00 4 6 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 5 6 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.00 6 1 -0.00 0.00 0.02 -0.02 0.02 -0.01 -0.02 0.02 0.01 7 1 0.02 -0.03 0.01 -0.03 0.02 -0.01 0.01 -0.04 0.01 8 1 -0.03 0.03 0.01 0.02 -0.04 -0.01 -0.01 0.00 0.01 9 1 0.03 -0.01 0.01 -0.06 -0.05 -0.02 -0.01 -0.04 -0.00 10 6 -0.00 -0.02 0.02 0.00 0.03 -0.04 -0.00 -0.00 0.00 11 1 -0.01 0.10 0.08 0.03 -0.17 -0.14 -0.00 0.01 0.01 12 1 -0.01 0.05 -0.02 0.02 -0.09 0.04 -0.00 0.01 0.00 13 1 0.01 -0.06 -0.13 0.00 0.08 0.20 0.01 -0.01 -0.02 14 6 -0.01 -0.01 -0.03 0.03 0.03 0.07 -0.00 -0.00 -0.01 15 6 0.03 0.05 0.10 -0.01 -0.02 -0.02 0.00 0.00 0.00 16 6 0.01 0.01 0.01 -0.01 -0.00 0.02 0.00 0.00 -0.00 17 6 -0.03 -0.04 -0.10 0.01 0.00 0.00 -0.00 -0.00 0.00 18 6 0.01 0.01 0.04 0.01 0.02 0.04 -0.00 -0.00 -0.00 19 6 -0.01 -0.01 -0.04 -0.04 -0.06 -0.14 0.00 0.00 0.01 20 1 0.08 0.09 0.26 0.21 0.29 0.78 -0.02 -0.02 -0.06 21 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.16 0.22 0.60 -0.01 0.00 -0.05 -0.00 -0.00 0.00 23 1 -0.01 -0.04 -0.10 -0.04 -0.02 -0.05 0.01 0.00 0.00 24 1 -0.15 -0.22 -0.57 0.01 0.02 0.07 -0.00 -0.00 -0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.05 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.08 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.09 0.01 29 6 -0.00 -0.00 -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 0.03 0.09 -0.01 31 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.17 -0.48 0.05 32 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.02 0.05 -0.01 33 1 0.00 0.01 0.00 0.00 0.01 -0.00 0.18 0.51 -0.05 34 1 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 35 1 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.17 -0.45 0.03 36 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.01 37 6 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.02 0.01 0.02 38 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 39 6 -0.00 -0.00 0.00 0.01 -0.00 -0.03 0.02 -0.01 -0.03 40 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 6 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.01 0.01 0.02 42 1 -0.00 -0.00 -0.00 0.07 -0.05 -0.10 0.07 -0.06 -0.12 43 1 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 0.00 0.02 44 1 0.00 -0.00 0.00 -0.07 0.07 0.13 -0.07 0.07 0.15 45 1 -0.00 0.00 0.01 -0.01 0.01 0.02 0.01 -0.00 -0.01 46 1 -0.00 0.01 -0.00 0.06 -0.06 -0.11 0.07 -0.06 -0.13 47 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 49 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 51 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 52 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 -0.00 53 1 0.00 0.00 0.00 0.02 0.00 -0.00 -0.15 -0.05 0.01 54 1 0.00 -0.00 -0.00 0.01 0.01 0.01 0.06 0.03 -0.00 55 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.15 0.06 -0.01 56 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 57 1 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.14 -0.06 0.01 70 71 72 A A A Frequencies -- 939.7284 944.2090 986.5053 Red. masses -- 1.4010 1.3506 1.3141 Frc consts -- 0.7290 0.7094 0.7535 IR Inten -- 1.2898 1.3011 2.9846 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 2 8 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.01 3 6 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.01 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.04 -0.03 6 1 0.00 -0.00 0.00 0.03 -0.03 -0.02 -0.19 0.20 0.09 7 1 0.01 -0.01 0.00 -0.01 0.05 -0.01 0.06 -0.24 0.04 8 1 -0.01 0.01 0.00 0.03 -0.01 -0.02 -0.12 0.01 0.08 9 1 0.01 0.01 0.01 -0.01 0.05 -0.02 -0.04 -0.35 0.06 10 6 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 11 1 -0.01 0.05 0.04 0.01 -0.00 -0.01 -0.00 -0.02 -0.02 12 1 -0.01 0.02 -0.01 0.00 0.01 0.02 -0.00 -0.02 -0.02 13 1 -0.00 -0.02 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.03 0.07 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.04 -0.10 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.05 18 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.01 0.01 0.03 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 20 1 -0.04 -0.05 -0.15 0.01 0.01 0.04 0.02 0.01 0.05 21 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.12 -0.32 23 1 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.15 0.21 0.55 24 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.11 -0.15 -0.37 25 6 0.01 0.02 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 26 6 -0.01 -0.03 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 28 6 0.01 0.03 -0.00 0.02 0.02 -0.01 0.00 0.00 -0.00 29 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 30 6 -0.01 -0.03 0.00 -0.01 -0.02 0.01 -0.00 -0.01 0.00 31 1 0.06 0.17 -0.02 0.03 0.14 -0.01 0.01 0.04 -0.00 32 1 -0.01 -0.01 0.00 0.01 0.03 -0.00 -0.01 -0.01 -0.00 33 1 -0.06 -0.18 0.02 -0.05 -0.16 0.01 -0.01 -0.02 -0.00 34 1 0.01 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.03 0.00 35 1 0.06 0.15 -0.01 0.05 0.14 -0.01 -0.00 -0.01 0.00 36 6 0.03 -0.02 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 37 6 -0.04 0.04 0.07 0.00 -0.00 -0.01 0.00 0.00 0.00 38 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 6 0.04 -0.04 -0.08 -0.00 0.00 0.01 -0.00 -0.00 0.00 40 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 41 6 -0.04 0.04 0.07 0.00 -0.00 -0.01 0.00 -0.00 -0.01 42 1 0.21 -0.19 -0.39 -0.02 0.02 0.03 -0.01 0.01 0.02 43 1 -0.02 0.02 0.04 0.00 -0.00 -0.00 0.01 -0.01 -0.01 44 1 -0.25 0.23 0.47 0.03 -0.02 -0.05 0.00 -0.01 -0.01 45 1 0.03 -0.02 -0.05 -0.00 0.01 0.01 -0.01 0.01 0.02 46 1 0.22 -0.21 -0.40 -0.02 0.02 0.04 0.01 -0.00 -0.01 47 6 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.01 -0.00 -0.00 48 6 0.00 0.00 -0.00 0.08 0.03 -0.00 0.00 0.00 0.00 49 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 50 6 -0.00 0.00 0.00 -0.09 -0.04 0.01 -0.01 -0.00 -0.00 51 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 52 6 0.00 -0.00 -0.00 0.08 0.03 -0.01 0.00 0.00 0.00 53 1 -0.00 -0.00 0.00 -0.49 -0.18 0.02 -0.00 -0.00 0.00 54 1 -0.02 -0.01 0.00 0.04 0.02 0.01 -0.02 -0.01 0.01 55 1 0.01 0.01 0.00 0.53 0.24 -0.04 0.03 0.01 -0.01 56 1 0.02 0.01 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 57 1 -0.01 -0.00 0.00 -0.47 -0.20 0.03 -0.02 -0.01 0.00 73 74 75 A A A Frequencies -- 988.5524 990.0738 992.3639 Red. masses -- 1.3086 1.3653 1.3895 Frc consts -- 0.7534 0.7885 0.8062 IR Inten -- 3.7742 1.2749 0.1154 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 8 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.03 -0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 4 6 0.01 0.03 -0.06 -0.01 -0.01 0.02 -0.00 0.00 -0.00 5 6 -0.03 -0.05 0.05 0.02 0.03 -0.02 0.00 -0.00 0.00 6 1 0.25 -0.27 -0.13 -0.12 0.13 0.06 0.01 -0.01 -0.00 7 1 -0.10 0.34 -0.07 0.04 -0.15 0.03 -0.00 0.01 -0.00 8 1 0.18 -0.04 -0.11 -0.07 -0.00 0.05 0.01 -0.00 -0.00 9 1 0.03 0.48 -0.10 -0.04 -0.22 0.03 -0.00 0.01 -0.01 10 6 -0.00 0.01 0.03 0.00 -0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.04 0.04 -0.00 -0.01 -0.01 -0.00 0.01 0.01 12 1 -0.00 0.04 0.03 0.00 -0.01 -0.01 -0.00 0.00 -0.00 13 1 0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.01 0.02 0.04 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 16 6 -0.02 -0.02 -0.06 0.00 0.01 0.02 0.00 0.00 0.00 17 6 0.01 0.01 0.03 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.02 0.00 -0.00 0.01 0.00 0.01 0.00 20 1 0.02 0.03 0.07 -0.01 -0.01 -0.03 -0.01 -0.00 -0.03 21 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.05 -0.08 -0.19 0.02 0.02 0.06 -0.00 0.00 0.01 23 1 0.09 0.13 0.34 -0.03 -0.04 -0.10 -0.01 -0.01 -0.02 24 1 -0.06 -0.09 -0.24 0.02 0.03 0.08 0.00 0.00 0.02 25 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 26 6 -0.01 -0.02 0.00 -0.03 -0.07 0.00 0.00 -0.00 0.00 27 6 0.01 0.02 -0.01 0.02 0.06 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.01 0.02 -0.01 -0.00 0.00 0.00 29 6 -0.01 -0.03 0.01 -0.03 -0.08 0.01 -0.00 -0.00 0.00 30 6 0.01 0.03 -0.01 0.02 0.07 -0.00 0.00 0.00 -0.00 31 1 -0.05 -0.15 0.01 -0.14 -0.37 0.04 -0.00 -0.01 -0.00 32 1 0.05 0.13 -0.01 0.15 0.42 -0.04 0.00 0.01 -0.00 33 1 0.00 0.01 0.01 -0.03 -0.12 0.01 -0.00 -0.00 0.00 34 1 -0.04 -0.14 0.01 -0.11 -0.28 0.03 -0.00 -0.01 0.00 35 1 0.05 0.12 -0.01 0.14 0.39 -0.02 0.01 0.01 0.00 36 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 37 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.04 0.07 38 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.03 -0.06 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 40 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.04 0.08 41 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.04 -0.08 42 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.23 0.21 0.44 43 1 0.00 0.00 0.00 -0.00 0.00 0.01 0.23 -0.21 -0.42 44 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.04 0.04 0.08 45 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.16 0.14 0.29 46 1 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.22 -0.21 -0.40 47 6 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 48 6 -0.02 -0.01 -0.00 -0.04 -0.02 0.00 -0.00 -0.00 -0.00 49 6 0.01 -0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 50 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 51 6 -0.03 -0.00 -0.00 -0.04 -0.02 0.01 -0.00 -0.00 -0.00 52 6 0.01 0.00 -0.00 0.04 0.02 -0.00 0.00 -0.00 -0.00 53 1 -0.08 -0.03 0.00 -0.21 -0.07 0.01 -0.01 -0.01 -0.00 54 1 0.13 0.06 -0.02 0.23 0.10 -0.01 0.01 0.00 -0.00 55 1 -0.07 -0.03 0.01 -0.07 -0.03 0.00 0.00 0.00 0.00 56 1 -0.04 -0.03 -0.00 -0.14 -0.06 0.01 -0.01 -0.01 -0.00 57 1 0.11 0.04 -0.01 0.20 0.08 -0.01 0.01 0.00 -0.01 76 77 78 A A A Frequencies -- 994.6680 1005.2488 1006.9775 Red. masses -- 1.3831 1.3098 1.3223 Frc consts -- 0.8062 0.7798 0.7900 IR Inten -- 1.2018 0.0674 0.2013 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 0.03 -0.03 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 7 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 8 1 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 9 1 0.04 0.03 0.02 -0.00 0.00 -0.00 0.00 0.03 -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 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 12 1 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.01 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 -0.01 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 0.01 -0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 0.00 21 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 23 1 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 24 1 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 6 -0.01 -0.05 0.01 0.00 0.00 -0.00 0.04 0.04 0.01 27 6 0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.03 -0.09 0.01 28 6 -0.01 0.00 0.01 0.00 0.01 -0.00 0.01 0.09 -0.00 29 6 -0.02 -0.04 0.00 -0.00 -0.01 0.00 -0.02 -0.07 0.01 30 6 0.02 0.04 -0.01 0.00 0.00 -0.00 0.01 0.03 -0.02 31 1 -0.07 -0.26 0.02 -0.01 -0.01 0.00 -0.08 -0.22 0.00 32 1 0.07 0.20 -0.02 0.01 0.04 -0.00 0.15 0.41 -0.04 33 1 -0.00 0.02 0.01 -0.02 -0.05 0.01 -0.20 -0.49 0.05 34 1 -0.07 -0.23 0.02 0.02 0.05 -0.01 0.18 0.50 -0.05 35 1 0.09 0.24 -0.01 -0.01 -0.03 0.00 -0.10 -0.33 0.03 36 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 37 6 -0.00 0.00 0.00 -0.04 0.02 0.04 0.00 -0.00 -0.01 38 6 0.00 -0.00 -0.00 0.04 -0.04 -0.08 -0.00 0.00 0.01 39 6 -0.00 0.00 0.00 -0.04 0.05 0.07 0.00 -0.00 -0.01 40 6 -0.00 -0.00 -0.00 0.03 -0.03 -0.06 -0.00 0.00 0.01 41 6 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.00 -0.00 42 1 0.00 0.00 0.00 0.11 -0.09 -0.18 -0.01 0.01 0.02 43 1 -0.00 0.00 0.01 -0.19 0.17 0.35 0.02 -0.02 -0.04 44 1 0.01 -0.01 -0.01 0.23 -0.20 -0.42 -0.02 0.02 0.04 45 1 -0.01 0.01 0.02 -0.24 0.22 0.44 0.03 -0.02 -0.04 46 1 0.00 -0.01 -0.01 0.16 -0.16 -0.31 -0.02 0.02 0.03 47 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 48 6 0.08 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 6 -0.06 -0.02 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 50 6 -0.01 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.01 51 6 0.08 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 52 6 -0.08 -0.02 0.02 0.01 -0.00 -0.00 -0.01 0.01 0.00 53 1 0.44 0.17 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 54 1 -0.40 -0.17 0.03 0.05 0.02 -0.00 0.02 0.01 -0.00 55 1 0.07 0.01 -0.02 -0.06 -0.02 0.00 -0.06 -0.03 -0.00 56 1 0.30 0.13 -0.01 0.04 0.02 -0.01 0.09 0.04 -0.00 57 1 -0.39 -0.16 0.04 -0.02 -0.00 0.00 -0.07 -0.04 0.01 79 80 81 A A A Frequencies -- 1009.0149 1016.7636 1018.0398 Red. masses -- 1.3261 5.6461 5.9252 Frc consts -- 0.7955 3.4391 3.6181 IR Inten -- 0.0750 5.6156 1.9513 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 -0.00 0.00 -0.00 0.01 0.03 -0.00 -0.01 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.05 -0.02 0.00 -0.02 -0.01 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 5 6 0.00 0.01 0.00 0.02 0.01 0.02 0.02 0.02 0.01 6 1 -0.02 0.03 0.00 -0.08 0.08 -0.05 -0.07 0.08 -0.02 7 1 -0.00 -0.02 0.00 -0.07 0.02 -0.04 -0.04 -0.03 -0.02 8 1 -0.00 -0.02 0.00 0.06 -0.14 -0.02 0.02 -0.10 0.00 9 1 -0.02 -0.04 -0.01 -0.11 -0.03 -0.07 -0.08 -0.08 -0.04 10 6 -0.00 0.00 0.00 -0.02 0.01 0.02 -0.00 0.01 0.01 11 1 0.00 0.00 -0.00 0.03 0.00 -0.01 0.00 0.01 0.01 12 1 0.00 0.01 0.01 0.00 0.07 0.10 -0.00 0.02 0.02 13 1 0.00 -0.00 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.19 0.32 -0.08 0.04 -0.08 0.02 16 6 -0.00 -0.00 0.00 -0.02 -0.05 0.03 0.00 0.01 -0.00 17 6 0.00 -0.00 -0.00 0.31 -0.02 -0.08 -0.07 0.00 0.02 18 6 -0.00 0.00 -0.00 -0.03 0.07 -0.02 0.00 -0.01 0.00 19 6 -0.00 -0.00 0.00 -0.12 -0.30 0.15 0.03 0.07 -0.04 20 1 0.00 -0.00 0.01 0.01 -0.38 0.15 0.00 0.10 -0.02 21 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 0.32 -0.05 -0.06 -0.07 -0.00 0.02 23 1 0.00 -0.00 -0.00 0.08 -0.11 -0.00 -0.02 0.02 -0.01 24 1 -0.00 0.00 0.00 -0.13 0.38 -0.07 0.03 -0.08 0.04 25 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 -0.01 26 6 -0.01 0.00 -0.01 0.04 -0.02 0.04 0.18 -0.07 0.16 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 28 6 0.01 -0.02 -0.01 -0.05 0.02 0.02 -0.23 0.08 0.09 29 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.01 -0.01 0.02 0.01 -0.01 -0.06 0.04 -0.04 -0.24 31 1 0.01 0.07 0.01 0.01 -0.00 -0.06 0.04 -0.04 -0.25 32 1 -0.03 -0.08 0.01 -0.00 -0.00 -0.01 -0.00 -0.02 -0.03 33 1 0.04 0.06 -0.02 -0.05 0.03 0.02 -0.22 0.14 0.08 34 1 -0.02 -0.05 0.00 0.00 -0.01 0.01 -0.01 -0.09 0.03 35 1 -0.01 0.03 -0.01 0.05 -0.00 0.04 0.22 0.02 0.16 36 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 37 6 0.01 0.00 -0.00 -0.04 -0.02 -0.01 0.09 0.04 0.02 38 6 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 39 6 0.00 -0.01 -0.00 0.01 0.04 -0.01 -0.02 -0.08 0.03 40 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 6 -0.00 0.00 -0.01 0.03 -0.02 0.03 -0.07 0.04 -0.05 42 1 -0.02 0.02 0.02 0.04 -0.01 0.02 -0.07 0.02 -0.08 43 1 0.02 -0.02 -0.03 -0.01 0.00 0.01 -0.01 0.01 0.02 44 1 -0.02 0.01 0.04 0.03 0.03 -0.03 -0.01 -0.09 0.02 45 1 0.02 -0.02 -0.03 -0.02 0.02 0.04 -0.00 -0.01 0.00 46 1 -0.01 0.02 0.03 -0.02 -0.04 -0.05 0.08 0.05 0.06 47 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 48 6 0.05 0.03 -0.01 -0.02 0.04 -0.05 -0.08 0.16 -0.19 49 6 -0.09 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 50 6 0.08 0.04 0.00 -0.01 0.02 0.06 -0.02 0.08 0.24 51 6 -0.06 -0.03 0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 52 6 0.03 -0.00 -0.01 0.02 -0.06 -0.01 0.09 -0.24 -0.05 53 1 -0.21 -0.09 0.00 0.04 -0.06 -0.01 0.07 -0.27 -0.01 54 1 0.37 0.16 -0.02 -0.03 -0.01 0.00 -0.02 -0.01 0.01 55 1 -0.48 -0.20 0.04 0.01 0.03 0.06 -0.02 0.08 0.25 56 1 0.51 0.23 -0.04 -0.00 0.00 0.00 0.03 0.02 0.01 57 1 -0.35 -0.13 0.02 -0.02 0.05 -0.05 -0.11 0.19 -0.17 82 83 84 A A A Frequencies -- 1019.1162 1020.4524 1031.3254 Red. masses -- 5.5460 5.6794 1.8084 Frc consts -- 3.3937 3.4845 1.1333 IR Inten -- 1.1239 0.4850 25.6586 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 2 8 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.05 -0.00 3 6 -0.01 0.04 0.03 0.00 -0.00 -0.01 -0.02 0.15 0.08 4 6 -0.00 0.01 0.02 0.00 -0.00 0.00 0.02 0.03 0.05 5 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.06 -0.06 -0.07 6 1 0.05 -0.05 0.05 0.00 -0.01 -0.01 0.28 -0.29 0.17 7 1 0.07 -0.04 0.04 -0.00 0.01 -0.00 0.24 -0.02 0.14 8 1 -0.06 0.12 0.02 -0.00 0.02 0.00 -0.19 0.49 0.05 9 1 0.09 -0.00 0.07 -0.01 -0.01 -0.00 0.40 0.16 0.26 10 6 0.01 -0.02 -0.02 0.00 0.01 -0.00 0.04 -0.04 -0.08 11 1 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.05 -0.06 -0.03 12 1 -0.00 -0.02 -0.06 0.00 -0.01 0.00 -0.00 -0.16 -0.22 13 1 -0.01 -0.02 -0.05 -0.01 0.01 0.03 -0.05 0.00 -0.00 14 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.03 -0.00 -0.02 15 6 0.03 -0.04 0.01 -0.02 0.03 -0.01 -0.01 0.03 0.00 16 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.04 0.01 0.01 0.03 -0.00 -0.01 0.02 0.01 -0.01 18 6 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.03 -0.03 0.00 19 6 0.02 0.04 -0.01 -0.01 -0.03 0.01 -0.01 -0.05 0.03 20 1 -0.02 0.04 -0.03 0.01 -0.03 0.02 0.00 -0.08 -0.02 21 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.04 0.03 0.00 0.03 -0.01 -0.00 0.02 0.06 -0.03 23 1 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 24 1 0.02 -0.05 -0.00 -0.01 0.04 -0.00 -0.00 0.02 -0.07 25 6 0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 26 6 0.12 -0.04 0.11 0.15 -0.06 0.14 0.00 -0.00 0.00 27 6 0.00 0.01 0.01 0.01 0.01 0.01 0.00 -0.00 -0.01 28 6 -0.15 0.05 0.06 -0.20 0.06 0.07 -0.00 0.00 0.00 29 6 0.00 0.01 -0.00 0.01 0.02 -0.00 0.01 -0.00 0.01 30 6 0.02 -0.04 -0.16 0.03 -0.05 -0.20 0.00 0.00 -0.00 31 1 0.05 0.08 -0.18 0.05 0.10 -0.23 -0.00 -0.01 -0.00 32 1 -0.02 -0.08 -0.01 -0.03 -0.10 -0.02 0.01 -0.00 0.01 33 1 -0.14 0.12 0.05 -0.17 0.16 0.05 -0.00 0.00 -0.00 34 1 -0.01 -0.06 0.02 -0.02 -0.09 0.03 -0.00 -0.01 -0.01 35 1 0.15 -0.00 0.10 0.19 -0.00 0.13 0.01 0.01 0.00 36 6 -0.02 -0.05 0.02 0.01 0.02 -0.01 -0.01 -0.01 0.00 37 6 -0.27 -0.16 -0.09 0.14 0.08 0.04 0.03 0.01 0.01 38 6 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 39 6 0.06 0.28 -0.12 -0.03 -0.15 0.06 -0.01 -0.02 0.01 40 6 0.01 0.00 0.01 -0.00 0.00 -0.00 0.02 0.01 0.01 41 6 0.22 -0.14 0.18 -0.11 0.07 -0.09 -0.02 0.01 -0.01 42 1 0.25 -0.10 0.19 -0.12 0.05 -0.11 -0.03 0.00 -0.01 43 1 0.04 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 0.01 44 1 0.04 0.32 -0.08 -0.02 -0.17 0.04 -0.01 -0.02 0.00 45 1 0.02 -0.01 -0.08 -0.01 0.01 0.04 -0.02 -0.00 0.00 46 1 -0.34 -0.09 -0.02 0.17 0.05 0.01 0.04 -0.00 0.00 47 6 -0.00 -0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.01 48 6 0.02 -0.03 0.04 0.08 -0.16 0.19 -0.01 0.02 -0.02 49 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 50 6 0.02 -0.01 -0.05 0.02 -0.07 -0.24 0.00 0.01 0.02 51 6 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.01 0.01 -0.01 52 6 -0.01 0.06 0.01 -0.07 0.25 0.04 0.02 -0.02 -0.00 53 1 -0.14 0.02 -0.00 -0.25 0.20 -0.02 -0.06 -0.06 0.05 54 1 0.10 0.05 -0.01 0.14 0.06 -0.01 0.03 0.03 -0.01 55 1 -0.07 -0.05 -0.05 -0.06 -0.09 -0.25 -0.01 -0.01 0.02 56 1 0.06 0.02 -0.01 0.01 0.00 -0.03 0.01 -0.01 0.02 57 1 -0.03 -0.06 0.04 0.09 -0.20 0.17 0.00 0.03 -0.01 85 86 87 A A A Frequencies -- 1046.1765 1046.7936 1048.8451 Red. masses -- 3.4587 3.3471 2.9551 Frc consts -- 2.2303 2.1610 1.9154 IR Inten -- 1.6728 0.5333 2.1969 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.02 0.00 0.01 2 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 4 6 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 5 6 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 6 1 -0.04 0.05 -0.02 0.03 -0.03 0.00 0.04 -0.04 0.01 7 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.02 0.02 0.01 8 1 0.02 -0.06 -0.00 0.00 0.01 -0.00 -0.01 0.04 -0.00 9 1 -0.04 -0.03 -0.03 -0.01 0.02 -0.01 0.03 0.02 0.01 10 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 11 1 0.01 -0.00 -0.01 -0.00 0.02 0.02 -0.00 -0.00 -0.00 12 1 0.00 0.02 0.04 -0.00 0.01 -0.01 0.00 -0.01 -0.01 13 1 0.01 -0.00 0.00 0.00 -0.02 -0.04 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 -0.01 0.00 0.00 0.01 -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 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 25 6 0.03 -0.01 -0.01 0.00 -0.00 0.00 0.10 -0.04 -0.04 26 6 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 -0.10 27 6 0.00 0.00 0.06 0.00 -0.00 0.01 0.03 0.01 0.25 28 6 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.09 0.04 0.03 29 6 -0.03 0.01 -0.04 -0.01 0.00 -0.01 -0.14 0.03 -0.21 30 6 0.01 -0.00 0.02 0.01 -0.00 0.00 0.07 -0.02 0.08 31 1 0.05 -0.02 0.03 0.04 -0.03 0.01 0.34 -0.11 0.12 32 1 0.01 -0.01 -0.10 0.00 0.00 -0.03 0.06 -0.07 -0.49 33 1 -0.02 0.00 -0.01 -0.00 -0.00 0.02 -0.11 0.03 0.04 34 1 0.06 -0.01 0.07 0.04 -0.01 0.02 0.38 -0.10 0.32 35 1 0.03 -0.03 -0.06 0.00 -0.01 -0.02 0.16 -0.09 -0.31 36 6 -0.03 -0.13 0.05 -0.02 -0.08 0.03 0.01 0.02 -0.01 37 6 0.06 -0.03 0.05 0.04 -0.02 0.03 -0.01 0.01 -0.01 38 6 -0.19 0.07 -0.13 -0.12 0.04 -0.08 0.04 -0.01 0.03 39 6 0.01 0.07 -0.03 0.01 0.04 -0.02 -0.00 -0.02 0.01 40 6 0.22 0.06 0.09 0.13 0.04 0.05 -0.04 -0.01 -0.02 41 6 -0.07 -0.02 -0.03 -0.04 -0.01 -0.02 0.01 0.00 0.01 42 1 -0.19 -0.20 -0.00 -0.11 -0.12 -0.01 0.04 0.03 -0.01 43 1 0.30 -0.16 0.24 0.19 -0.10 0.16 -0.06 0.04 -0.05 44 1 0.01 0.08 -0.03 0.01 0.05 -0.02 -0.01 -0.02 0.00 45 1 -0.36 -0.15 -0.12 -0.22 -0.09 -0.07 0.07 0.03 0.03 46 1 0.12 -0.21 0.17 0.08 -0.14 0.10 -0.02 0.05 -0.05 47 6 -0.00 0.03 0.08 0.00 -0.04 -0.13 0.00 0.00 0.00 48 6 -0.02 0.04 0.01 0.03 -0.07 -0.01 0.00 -0.01 0.00 49 6 0.06 -0.14 -0.00 -0.09 0.21 -0.00 -0.00 0.01 -0.00 50 6 0.00 -0.02 -0.06 -0.01 0.04 0.09 -0.00 0.01 0.01 51 6 -0.05 0.11 -0.08 0.09 -0.18 0.13 0.00 -0.01 0.01 52 6 0.02 -0.03 0.03 -0.03 0.05 -0.05 -0.00 -0.00 -0.01 53 1 0.02 -0.06 0.17 -0.03 0.09 -0.31 -0.01 0.00 -0.04 54 1 -0.10 0.25 0.05 0.16 -0.40 -0.06 0.01 -0.02 -0.01 55 1 0.00 -0.02 -0.07 -0.02 0.05 0.10 -0.01 0.02 0.01 56 1 0.10 -0.17 0.17 -0.15 0.27 -0.30 -0.01 0.01 -0.04 57 1 -0.08 0.14 0.12 0.09 -0.22 -0.17 0.02 -0.01 -0.01 88 89 90 A A A Frequencies -- 1076.9759 1085.5015 1093.3454 Red. masses -- 2.7302 2.6151 2.0092 Frc consts -- 1.8658 1.8155 1.4151 IR Inten -- 4.5460 42.7903 20.1491 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 2 8 0.02 -0.06 0.07 0.01 0.01 -0.02 0.01 0.01 -0.00 3 6 -0.03 0.08 -0.04 -0.05 -0.07 0.02 -0.05 -0.05 0.01 4 6 -0.17 0.22 -0.05 -0.01 -0.02 -0.02 -0.03 0.02 -0.01 5 6 0.13 -0.13 -0.02 0.01 0.01 0.01 0.02 -0.01 -0.01 6 1 -0.03 0.00 0.03 -0.06 0.07 -0.04 -0.02 0.02 0.01 7 1 0.13 -0.35 0.01 -0.05 -0.01 -0.03 0.03 -0.08 0.01 8 1 0.05 -0.21 0.04 0.03 -0.09 -0.00 -0.01 -0.03 0.01 9 1 -0.37 0.03 -0.15 0.07 0.06 0.02 0.04 0.06 0.03 10 6 0.07 -0.07 0.05 0.08 0.05 -0.03 0.05 0.03 -0.02 11 1 -0.11 0.34 0.36 -0.15 -0.08 0.08 -0.10 -0.06 0.04 12 1 -0.04 0.02 -0.31 -0.01 -0.30 -0.26 -0.00 -0.19 -0.16 13 1 -0.11 -0.08 -0.29 -0.14 0.19 0.29 -0.09 0.12 0.18 14 6 -0.02 0.02 0.03 -0.11 -0.02 0.06 -0.05 -0.02 0.04 15 6 0.00 -0.01 -0.01 -0.09 0.00 0.02 -0.00 0.04 -0.02 16 6 0.00 0.01 -0.01 0.06 0.17 -0.08 0.03 -0.03 0.00 17 6 0.01 0.01 -0.00 0.11 -0.07 -0.00 -0.09 -0.01 0.03 18 6 0.03 -0.04 0.01 0.08 -0.17 0.04 -0.04 0.10 -0.03 19 6 -0.01 -0.03 0.00 -0.03 0.06 -0.02 0.07 -0.01 -0.02 20 1 -0.01 -0.01 0.04 -0.18 0.15 0.02 0.48 -0.23 -0.03 21 35 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 22 1 0.00 0.08 -0.03 0.14 -0.35 0.09 -0.09 -0.12 0.07 23 1 -0.02 0.03 -0.00 -0.07 0.27 -0.07 0.33 -0.20 -0.01 24 1 0.04 0.02 0.01 -0.36 -0.13 0.15 0.09 0.10 -0.06 25 6 0.01 0.00 -0.01 0.01 -0.00 0.01 0.02 -0.01 -0.00 26 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 27 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 28 6 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 30 6 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 31 1 -0.03 0.02 -0.00 0.04 -0.01 -0.01 0.02 -0.01 -0.01 32 1 0.00 -0.00 -0.00 -0.03 0.01 0.02 -0.04 0.02 0.04 33 1 -0.01 -0.00 -0.03 0.02 -0.00 0.06 0.03 -0.01 0.04 34 1 -0.03 0.01 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.01 35 1 0.01 0.00 -0.01 -0.04 0.02 0.04 -0.05 0.03 0.05 36 6 -0.01 0.00 -0.00 0.01 0.03 -0.01 -0.00 0.02 -0.01 37 6 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 38 6 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 39 6 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 40 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 41 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.01 42 1 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.03 -0.06 0.01 43 1 -0.00 0.02 -0.01 0.01 -0.06 0.03 0.01 -0.01 0.01 44 1 -0.03 -0.00 -0.01 0.05 0.01 0.02 -0.05 0.01 -0.03 45 1 0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.03 -0.06 0.01 46 1 -0.00 0.02 0.01 0.01 -0.06 0.05 -0.00 0.02 -0.00 47 6 -0.01 0.00 -0.02 -0.00 0.01 0.03 -0.01 0.06 0.16 48 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 -0.03 0.01 49 6 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.04 -0.05 50 6 -0.00 0.00 -0.02 -0.00 0.00 0.01 -0.01 0.03 0.06 51 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.04 52 6 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.04 53 1 0.03 -0.00 -0.01 -0.02 0.01 -0.05 -0.03 0.06 -0.31 54 1 -0.03 0.05 0.06 0.01 -0.03 -0.03 0.03 -0.13 -0.15 55 1 -0.02 0.05 -0.03 -0.00 0.00 0.01 -0.04 0.10 0.03 56 1 0.01 -0.02 0.02 -0.00 0.00 -0.05 -0.01 0.01 -0.29 57 1 -0.03 0.04 0.06 0.01 -0.03 -0.03 0.03 -0.15 -0.09 91 92 93 A A A Frequencies -- 1094.7284 1095.8460 1099.5924 Red. masses -- 2.1673 2.3986 1.7062 Frc consts -- 1.5303 1.6971 1.2155 IR Inten -- 24.7109 22.3168 0.9564 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.02 -0.00 -0.02 -0.00 0.00 -0.01 -0.01 2 8 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 3 6 0.04 0.04 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.00 4 6 0.02 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 5 6 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 6 1 0.02 -0.01 0.01 0.02 -0.02 0.01 0.00 0.00 0.01 7 1 -0.00 0.03 0.01 0.02 0.00 0.01 -0.00 0.01 0.00 8 1 -0.00 0.03 -0.01 -0.01 0.03 0.00 -0.01 0.01 0.00 9 1 -0.05 -0.06 -0.03 -0.02 -0.02 -0.01 -0.00 -0.01 0.00 10 6 -0.04 -0.03 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.01 11 1 0.08 0.06 -0.03 0.03 0.03 -0.01 0.03 0.02 -0.01 12 1 0.00 0.17 0.13 0.00 0.07 0.06 0.00 0.06 0.05 13 1 0.07 -0.10 -0.16 0.03 -0.04 -0.07 0.03 -0.04 -0.06 14 6 0.05 0.02 -0.03 0.03 0.01 -0.02 0.02 0.01 -0.01 15 6 0.01 -0.03 0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 16 6 -0.03 0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.01 17 6 0.06 0.02 -0.02 0.01 0.02 -0.01 0.01 0.01 -0.01 18 6 0.03 -0.07 0.02 0.01 -0.01 0.00 0.01 -0.02 0.00 19 6 -0.05 0.00 0.02 -0.02 -0.01 0.01 -0.02 -0.00 0.01 20 1 -0.37 0.17 0.03 -0.15 0.07 0.02 -0.12 0.05 0.01 21 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.06 0.13 -0.06 0.01 0.11 -0.04 0.01 0.08 -0.03 23 1 -0.26 0.14 0.01 -0.10 0.03 0.01 -0.08 0.03 0.01 24 1 -0.04 -0.06 0.03 0.03 -0.01 -0.00 0.02 -0.01 -0.00 25 6 0.00 -0.00 -0.02 -0.02 0.01 -0.01 0.01 -0.00 0.06 26 6 0.02 -0.01 0.01 0.02 -0.01 0.00 -0.10 0.04 -0.01 27 6 -0.01 0.01 0.02 -0.00 0.00 0.01 0.03 -0.02 -0.07 28 6 0.00 -0.00 -0.02 -0.01 0.00 -0.01 0.03 -0.00 0.08 29 6 0.02 -0.00 0.02 0.02 -0.01 0.01 -0.06 0.02 -0.03 30 6 -0.02 0.01 0.02 -0.01 0.00 0.02 0.07 -0.03 -0.08 31 1 -0.10 0.02 0.01 -0.04 0.02 0.01 0.37 -0.13 -0.03 32 1 0.03 -0.00 0.00 0.06 -0.03 -0.04 -0.19 0.08 0.13 33 1 -0.04 0.00 -0.13 -0.04 0.01 -0.10 0.18 -0.02 0.49 34 1 -0.10 0.04 0.00 -0.02 0.01 0.01 0.23 -0.08 -0.05 35 1 0.06 -0.03 -0.04 0.07 -0.02 -0.06 -0.28 0.11 0.21 36 6 -0.02 -0.07 0.03 0.06 0.26 -0.10 -0.01 0.03 -0.02 37 6 -0.00 0.01 -0.01 0.03 -0.02 0.03 0.02 0.02 -0.00 38 6 0.01 0.02 -0.01 -0.01 -0.08 0.04 0.01 -0.02 0.02 39 6 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.02 0.01 -0.02 40 6 0.01 0.03 -0.01 -0.03 -0.08 0.02 0.01 0.00 0.01 41 6 0.02 0.00 0.01 -0.05 -0.02 -0.02 0.00 -0.03 0.01 42 1 0.06 0.07 0.01 -0.24 -0.29 -0.01 -0.07 -0.13 0.03 43 1 -0.02 0.13 -0.08 0.07 -0.38 0.23 0.01 0.01 0.00 44 1 -0.05 -0.03 -0.01 0.03 0.10 -0.03 -0.13 0.01 -0.08 45 1 0.06 0.10 -0.01 -0.22 -0.37 0.06 -0.05 -0.11 0.03 46 1 -0.04 0.11 -0.08 0.14 -0.31 0.23 0.01 0.07 -0.03 47 6 -0.01 0.07 0.20 0.00 0.01 0.07 -0.01 0.03 -0.01 48 6 0.02 -0.03 0.02 0.00 -0.01 -0.02 0.00 -0.00 0.05 49 6 0.01 -0.05 -0.07 -0.00 0.00 -0.01 0.01 -0.03 -0.01 50 6 -0.01 0.04 0.07 0.01 -0.01 0.02 -0.01 0.03 -0.01 51 6 0.01 -0.01 -0.05 -0.00 0.01 -0.03 0.01 -0.01 0.03 52 6 -0.01 0.00 -0.05 -0.01 0.02 0.01 0.01 -0.03 -0.03 53 1 -0.01 0.08 -0.37 -0.01 0.03 -0.01 -0.02 -0.02 -0.17 54 1 0.02 -0.16 -0.18 0.02 -0.07 -0.11 -0.02 0.07 0.11 55 1 -0.05 0.13 0.04 0.04 -0.08 0.05 -0.09 0.20 -0.07 56 1 -0.01 0.01 -0.35 -0.00 0.01 -0.04 0.00 -0.02 -0.09 57 1 0.04 -0.17 -0.09 0.03 -0.10 -0.11 -0.03 0.09 0.14 94 95 96 A A A Frequencies -- 1101.7999 1107.2865 1110.3962 Red. masses -- 1.7179 1.7736 2.7759 Frc consts -- 1.2287 1.2812 2.0165 IR Inten -- 0.9107 9.6517 16.1888 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.04 0.01 0.01 2 8 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.00 4 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.03 0.01 5 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.01 6 1 0.00 -0.00 0.01 0.03 -0.02 0.01 0.06 -0.07 0.03 7 1 0.02 -0.03 0.01 -0.00 0.04 0.01 0.04 0.00 0.02 8 1 -0.01 0.00 0.00 -0.00 0.03 -0.01 -0.02 0.07 -0.00 9 1 -0.01 0.01 0.00 0.04 0.00 0.01 -0.03 -0.01 -0.01 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 11 1 0.00 -0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.03 -0.04 12 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.05 13 1 0.00 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 14 6 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.02 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 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 17 6 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 18 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 20 1 -0.03 0.01 0.01 0.04 -0.01 -0.01 -0.07 0.03 0.01 21 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.01 0.07 -0.02 0.00 -0.06 0.02 0.00 0.04 -0.01 23 1 -0.01 -0.02 0.01 0.03 -0.01 -0.01 -0.04 0.01 0.01 24 1 0.05 0.02 -0.02 -0.03 -0.01 0.01 0.01 -0.00 -0.00 25 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.29 -0.11 -0.11 26 6 -0.02 0.01 -0.01 0.04 -0.02 0.01 -0.01 0.01 0.06 27 6 0.02 -0.01 -0.02 -0.02 0.01 0.04 -0.06 0.03 0.06 28 6 -0.00 0.00 0.02 0.00 -0.00 -0.04 0.08 -0.03 -0.02 29 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.12 0.04 -0.01 30 6 0.02 -0.01 -0.01 -0.04 0.02 0.03 -0.01 -0.01 -0.05 31 1 0.13 -0.05 0.01 -0.22 0.06 0.00 -0.28 0.11 -0.11 32 1 -0.01 0.00 -0.00 0.04 -0.01 -0.01 -0.35 0.15 0.28 33 1 0.03 0.00 0.12 -0.07 0.00 -0.23 0.11 -0.04 0.07 34 1 0.10 -0.04 -0.01 -0.17 0.06 0.02 -0.36 0.15 0.01 35 1 -0.04 0.02 0.00 0.10 -0.04 -0.05 -0.27 0.12 0.39 36 6 0.06 -0.00 0.04 0.01 0.04 -0.01 0.01 0.01 0.00 37 6 -0.06 -0.10 0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.00 38 6 -0.04 0.06 -0.05 -0.00 -0.01 0.00 -0.01 0.01 -0.01 39 6 0.08 -0.01 0.05 0.01 0.01 -0.00 0.02 0.00 0.01 40 6 -0.07 -0.05 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 41 6 -0.02 0.10 -0.06 -0.01 -0.00 -0.00 -0.01 0.02 -0.01 42 1 0.16 0.37 -0.08 -0.03 -0.02 0.00 0.02 0.05 -0.02 43 1 -0.02 -0.21 0.09 0.01 -0.05 0.03 -0.01 -0.05 0.02 44 1 0.53 -0.00 0.29 0.02 0.01 0.01 0.10 0.00 0.05 45 1 0.11 0.26 -0.08 -0.02 -0.04 0.01 0.02 0.04 -0.01 46 1 0.02 -0.37 0.22 0.01 -0.05 0.04 0.01 -0.09 0.05 47 6 -0.00 0.02 0.02 -0.01 0.04 -0.08 0.01 -0.01 -0.00 48 6 0.00 -0.00 0.02 0.00 0.00 0.11 -0.00 -0.00 -0.03 49 6 0.01 -0.02 -0.01 0.03 -0.05 -0.02 -0.01 0.02 0.01 50 6 -0.01 0.01 0.00 -0.03 0.07 -0.04 0.01 -0.02 0.01 51 6 0.00 -0.00 0.00 0.02 -0.03 0.08 -0.00 0.00 -0.01 52 6 0.00 -0.01 -0.01 0.02 -0.08 -0.07 -0.00 0.01 0.02 53 1 -0.01 0.00 -0.09 0.03 -0.03 -0.30 0.02 0.00 0.11 54 1 -0.00 0.00 0.01 -0.06 0.15 0.28 0.01 -0.03 -0.05 55 1 -0.03 0.07 -0.02 -0.21 0.48 -0.18 0.05 -0.11 0.04 56 1 0.00 -0.01 -0.06 -0.00 -0.04 -0.16 -0.00 0.01 0.04 57 1 0.00 0.01 0.03 -0.08 0.27 0.38 0.03 -0.04 -0.08 97 98 99 A A A Frequencies -- 1122.1619 1143.7035 1177.6061 Red. masses -- 1.7502 2.4591 1.6383 Frc consts -- 1.2985 1.8952 1.3386 IR Inten -- 4.1977 13.5714 12.4567 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.01 0.01 -0.02 0.00 -0.01 -0.00 0.00 0.01 2 8 0.01 0.00 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.00 3 6 -0.06 0.01 0.02 0.02 0.25 0.02 -0.00 -0.00 0.05 4 6 -0.00 -0.10 -0.05 0.02 -0.15 -0.07 -0.14 -0.05 -0.02 5 6 0.02 0.06 0.05 0.00 0.07 0.08 0.09 0.02 -0.02 6 1 -0.14 0.16 -0.10 -0.13 0.15 -0.15 -0.18 0.21 0.01 7 1 -0.16 0.05 -0.08 -0.23 0.17 -0.11 0.01 -0.28 -0.03 8 1 0.07 -0.21 -0.01 0.12 -0.23 -0.03 -0.05 -0.19 0.07 9 1 0.20 0.11 0.05 0.13 -0.01 -0.02 0.43 0.61 0.23 10 6 0.06 0.00 -0.01 0.01 -0.11 0.02 -0.01 0.01 -0.03 11 1 -0.10 0.02 0.12 0.06 0.22 0.12 0.00 -0.08 -0.08 12 1 -0.01 -0.17 -0.23 -0.03 0.15 -0.14 0.01 -0.03 0.06 13 1 -0.10 0.07 0.05 0.01 -0.19 -0.39 0.01 0.03 0.10 14 6 -0.08 0.03 0.02 -0.04 0.00 -0.02 0.12 0.00 -0.04 15 6 0.08 -0.00 -0.02 -0.06 0.00 0.02 -0.00 -0.01 0.01 16 6 -0.01 -0.03 0.01 0.03 0.02 -0.02 -0.03 -0.03 0.02 17 6 -0.03 0.07 -0.02 -0.00 -0.04 0.01 0.01 -0.00 -0.00 18 6 0.07 -0.07 0.01 -0.02 0.02 -0.00 -0.04 0.04 -0.01 19 6 -0.05 -0.06 0.03 0.05 0.00 -0.01 0.01 0.01 -0.01 20 1 -0.09 -0.04 0.05 0.28 -0.14 -0.06 -0.17 0.11 0.00 21 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.06 0.55 -0.20 0.02 -0.30 0.11 0.02 -0.09 0.03 23 1 -0.03 -0.02 0.02 0.13 -0.04 -0.03 -0.09 0.01 0.02 24 1 0.42 0.18 -0.20 -0.25 -0.10 0.09 -0.16 -0.10 0.06 25 6 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 26 6 0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 30 6 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 31 1 -0.05 0.01 -0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.00 32 1 -0.00 0.00 0.00 -0.05 0.02 0.04 0.01 -0.00 -0.01 33 1 -0.01 0.00 -0.03 0.02 -0.00 0.04 -0.00 0.00 -0.01 34 1 -0.03 0.01 0.00 -0.03 0.01 -0.00 -0.01 0.00 0.00 35 1 0.00 -0.01 0.01 -0.04 0.00 0.04 0.01 -0.01 -0.01 36 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 37 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 38 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 39 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 40 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 41 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 42 1 -0.00 -0.01 0.00 0.01 0.04 -0.01 -0.01 -0.01 0.00 43 1 -0.00 0.01 -0.01 0.00 -0.04 0.02 -0.00 0.00 -0.00 44 1 -0.01 -0.00 -0.00 0.06 0.00 0.03 -0.03 -0.00 -0.02 45 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.03 -0.00 46 1 0.00 0.01 -0.01 0.01 -0.04 0.03 0.01 -0.02 0.01 47 6 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 48 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 49 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 50 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 52 6 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 53 1 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.03 -0.01 -0.01 54 1 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 0.03 0.03 55 1 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.02 -0.05 0.02 56 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.06 57 1 -0.00 0.01 0.01 0.01 -0.02 -0.03 -0.01 0.02 0.02 100 101 102 A A A Frequencies -- 1182.6082 1184.5462 1185.4961 Red. masses -- 1.1365 1.1447 1.1360 Frc consts -- 0.9365 0.9463 0.9407 IR Inten -- 0.4525 0.1582 0.5175 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 6 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 7 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 8 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 9 1 0.01 0.01 0.00 -0.00 0.00 -0.00 0.03 0.05 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 -0.00 -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 0.01 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 21 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 23 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 24 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 25 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 27 6 -0.01 0.00 -0.00 -0.05 0.02 -0.01 0.01 -0.00 0.00 28 6 0.00 -0.00 0.01 0.02 -0.00 0.07 -0.00 0.00 -0.01 29 6 0.00 -0.00 -0.01 0.03 -0.02 -0.04 -0.01 0.00 0.01 30 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.00 -0.00 31 1 -0.02 0.01 -0.00 -0.16 0.05 -0.03 0.02 -0.00 0.00 32 1 0.04 -0.02 -0.05 0.28 -0.14 -0.37 -0.04 0.02 0.06 33 1 0.03 -0.00 0.08 0.22 -0.02 0.60 -0.04 0.00 -0.10 34 1 -0.07 0.02 -0.01 -0.46 0.16 -0.08 0.08 -0.03 0.01 35 1 0.02 -0.01 -0.02 0.10 -0.04 -0.13 -0.02 0.01 0.03 36 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 37 6 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 6 -0.03 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 39 6 0.06 0.00 0.03 -0.01 -0.00 -0.00 0.01 0.00 0.00 40 6 -0.01 0.04 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.00 41 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.09 -0.13 0.01 0.01 0.01 -0.00 -0.01 -0.02 0.00 43 1 -0.12 0.38 -0.25 0.01 -0.04 0.03 -0.02 0.06 -0.04 44 1 0.56 0.01 0.30 -0.07 -0.00 -0.04 0.09 0.00 0.05 45 1 -0.30 -0.41 0.04 0.04 0.05 -0.00 -0.05 -0.06 0.01 46 1 -0.05 0.15 -0.11 0.01 -0.02 0.01 -0.01 0.02 -0.02 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 0.01 -0.01 -0.01 49 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.05 50 6 0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.03 0.06 -0.02 51 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.04 52 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 53 1 0.00 0.00 -0.02 0.01 -0.01 0.04 0.01 -0.04 0.19 54 1 -0.01 0.04 0.04 0.02 -0.07 -0.07 0.13 -0.34 -0.35 55 1 0.03 -0.08 0.03 -0.05 0.10 -0.04 -0.25 0.55 -0.19 56 1 -0.01 0.01 -0.07 0.01 -0.01 0.07 0.07 -0.08 0.46 57 1 -0.01 0.02 0.02 0.01 -0.02 -0.02 0.03 -0.11 -0.11 103 104 105 A A A Frequencies -- 1194.8903 1211.8629 1213.9637 Red. masses -- 1.1463 1.1766 1.3379 Frc consts -- 0.9643 1.0181 1.1617 IR Inten -- 1.0296 3.8279 5.3331 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.03 0.05 0.01 0.10 4 6 0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.04 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 6 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 7 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.02 8 1 0.00 0.02 -0.00 -0.01 0.01 0.00 0.03 -0.04 -0.01 9 1 -0.01 -0.02 -0.00 0.03 -0.01 0.03 -0.13 0.00 -0.10 10 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.04 11 1 -0.01 0.01 0.01 -0.01 0.03 0.04 0.03 -0.10 -0.12 12 1 0.00 0.00 -0.01 -0.00 0.02 -0.02 0.01 -0.04 0.05 13 1 -0.01 0.01 0.01 -0.02 -0.00 -0.02 0.06 -0.01 0.04 14 6 0.01 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 15 6 -0.05 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.07 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.01 0.04 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 19 6 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 20 1 -0.18 0.11 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.02 21 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.02 0.43 -0.16 0.00 -0.01 0.00 -0.00 0.05 -0.02 23 1 0.60 -0.33 -0.04 -0.01 0.00 0.00 0.03 -0.01 -0.00 24 1 -0.41 -0.22 0.20 -0.01 -0.00 0.01 0.00 -0.00 -0.01 25 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.03 0.02 0.04 -0.01 0.01 0.02 27 6 0.00 -0.00 -0.00 0.04 -0.01 0.00 0.02 -0.01 0.00 28 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.02 -0.01 -0.03 0.01 -0.01 -0.01 30 6 -0.00 0.00 0.00 -0.04 0.01 -0.01 -0.02 0.01 -0.00 31 1 -0.00 0.00 -0.00 -0.35 0.12 -0.06 -0.16 0.05 -0.03 32 1 0.00 -0.00 -0.00 0.22 -0.11 -0.28 0.10 -0.05 -0.13 33 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.36 -0.12 0.06 0.15 -0.05 0.03 35 1 -0.00 0.00 0.00 -0.23 0.10 0.29 -0.10 0.05 0.13 36 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 37 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.03 38 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 39 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 0.02 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.05 -0.01 42 1 -0.01 -0.02 0.00 0.01 0.02 0.00 0.24 0.34 -0.03 43 1 -0.01 0.03 -0.02 0.01 -0.02 0.01 0.11 -0.34 0.23 44 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.23 -0.31 0.03 46 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.11 0.33 -0.23 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 -0.01 0.03 0.03 0.00 -0.01 -0.01 49 6 0.00 0.00 0.00 -0.00 0.00 -0.04 0.00 -0.00 0.02 50 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.01 0.01 52 6 -0.00 -0.00 -0.00 0.01 -0.01 0.04 -0.00 0.00 -0.02 53 1 0.00 0.00 -0.00 0.04 -0.05 0.30 -0.01 0.03 -0.17 54 1 -0.00 0.00 0.00 0.07 -0.20 -0.20 -0.04 0.11 0.11 55 1 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.01 -0.00 56 1 0.00 -0.00 0.00 -0.05 0.05 -0.34 0.03 -0.03 0.17 57 1 0.00 -0.00 -0.00 -0.07 0.21 0.21 0.04 -0.11 -0.11 106 107 108 A A A Frequencies -- 1214.8561 1216.3000 1254.9159 Red. masses -- 2.0148 1.2342 2.5676 Frc consts -- 1.7520 1.0757 2.3824 IR Inten -- 4.9238 3.0308 54.1825 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 2 8 -0.01 -0.00 -0.02 0.00 0.00 0.01 -0.02 0.00 0.01 3 6 0.09 0.04 0.23 -0.03 -0.01 -0.06 0.24 -0.02 -0.10 4 6 -0.04 0.04 -0.09 0.01 -0.01 0.02 -0.05 -0.05 0.07 5 6 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.03 0.01 -0.07 6 1 -0.01 0.00 -0.07 0.01 -0.01 0.02 -0.05 0.08 0.13 7 1 -0.06 0.03 -0.04 0.02 0.00 0.01 0.12 -0.23 0.03 8 1 0.07 -0.08 -0.02 -0.02 0.02 0.00 -0.16 0.05 0.07 9 1 -0.32 -0.07 -0.24 0.10 0.00 0.07 0.04 0.54 0.05 10 6 -0.03 0.00 -0.08 0.01 -0.00 0.02 -0.08 0.00 0.03 11 1 0.07 -0.20 -0.24 -0.02 0.06 0.07 0.16 0.05 -0.12 12 1 0.02 -0.10 0.10 -0.01 0.03 -0.04 -0.01 0.18 0.23 13 1 0.12 -0.02 0.07 -0.04 0.00 -0.03 0.18 -0.10 -0.05 14 6 -0.04 -0.03 -0.02 0.02 0.01 0.00 -0.18 0.01 0.05 15 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 16 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.05 0.05 -0.03 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.07 0.02 19 6 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.04 0.02 0.00 20 1 -0.02 -0.01 -0.04 -0.00 0.01 0.01 0.37 -0.21 -0.02 21 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.00 0.04 -0.01 0.00 -0.04 0.01 -0.01 0.17 -0.06 23 1 0.04 -0.01 -0.01 -0.03 0.01 0.00 0.14 0.00 -0.04 24 1 0.05 0.02 -0.05 -0.01 -0.00 0.01 0.14 0.09 -0.07 25 6 0.00 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 26 6 -0.01 0.00 0.01 -0.02 0.01 0.03 -0.00 0.00 0.00 27 6 0.01 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.01 -0.00 -0.01 0.02 -0.01 -0.02 -0.00 0.00 -0.00 30 6 -0.01 0.00 -0.00 -0.03 0.01 -0.01 0.00 0.00 -0.00 31 1 -0.10 0.04 -0.02 -0.27 0.08 -0.04 -0.02 0.00 -0.00 32 1 0.06 -0.03 -0.08 0.17 -0.08 -0.21 0.01 -0.00 -0.01 33 1 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 34 1 0.11 -0.04 0.02 0.24 -0.08 0.04 0.01 -0.00 0.00 35 1 -0.06 0.04 0.09 -0.17 0.07 0.22 -0.01 0.00 0.02 36 6 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 37 6 0.01 -0.03 0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 38 6 0.02 0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 39 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 -0.01 0.03 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 41 6 -0.03 -0.04 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 42 1 -0.23 -0.31 0.03 -0.10 -0.13 0.01 -0.02 -0.03 0.00 43 1 -0.10 0.30 -0.20 -0.05 0.14 -0.10 -0.00 0.01 -0.01 44 1 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 45 1 0.19 0.26 -0.02 0.08 0.11 -0.01 0.02 0.03 -0.00 46 1 0.09 -0.27 0.19 0.05 -0.13 0.09 0.01 -0.02 0.01 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 0.01 -0.03 -0.03 0.00 -0.00 -0.00 49 6 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.00 -0.00 0.00 50 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 51 6 0.00 0.00 -0.00 -0.01 0.02 0.03 -0.00 -0.00 -0.00 52 6 -0.00 0.00 -0.00 -0.01 0.00 -0.04 0.00 -0.00 -0.00 53 1 0.02 0.01 0.00 -0.03 0.06 -0.36 -0.01 -0.00 -0.00 54 1 0.00 -0.02 -0.02 -0.09 0.24 0.25 -0.00 0.01 0.01 55 1 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 56 1 -0.00 0.00 -0.00 0.05 -0.06 0.36 0.00 -0.00 0.01 57 1 -0.00 0.01 0.01 0.09 -0.25 -0.25 0.01 -0.02 -0.02 109 110 111 A A A Frequencies -- 1297.0619 1300.0575 1302.8708 Red. masses -- 2.8772 4.5173 4.6612 Frc consts -- 2.8520 4.4984 4.6618 IR Inten -- 0.2435 7.3645 3.8042 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.00 2 8 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.02 0.01 3 6 -0.02 -0.04 0.03 0.01 0.02 -0.02 0.00 0.02 -0.02 4 6 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 5 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 7 1 -0.00 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 9 1 -0.03 -0.06 -0.02 0.01 -0.00 0.01 0.03 0.01 0.02 10 6 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 11 1 -0.04 -0.02 0.01 0.02 0.02 0.00 0.01 0.02 0.01 12 1 0.01 -0.05 0.00 -0.01 0.03 -0.01 -0.00 0.03 -0.01 13 1 -0.00 0.03 0.05 -0.00 -0.01 -0.03 -0.01 -0.01 -0.02 14 6 0.02 0.22 -0.09 -0.01 -0.07 0.03 -0.01 -0.04 0.02 15 6 -0.06 -0.06 0.04 0.02 0.02 -0.01 0.01 0.01 -0.01 16 6 0.10 -0.06 -0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 17 6 0.03 0.08 -0.04 -0.01 -0.03 0.01 -0.01 -0.02 0.01 18 6 -0.17 -0.12 0.09 0.06 0.04 -0.03 0.04 0.02 -0.02 19 6 0.09 -0.05 -0.01 -0.03 0.02 0.00 -0.02 0.01 0.00 20 1 0.55 -0.31 -0.04 -0.17 0.09 0.01 -0.10 0.06 0.01 21 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.02 0.23 -0.09 -0.01 -0.08 0.03 -0.00 -0.05 0.02 23 1 -0.44 0.24 0.02 0.15 -0.08 -0.01 0.09 -0.05 -0.00 24 1 -0.20 -0.13 0.11 0.06 0.04 -0.03 0.03 0.02 -0.02 25 6 0.02 -0.00 0.04 0.12 -0.02 0.29 -0.06 0.02 -0.15 26 6 0.01 -0.01 -0.02 0.07 -0.04 -0.15 -0.04 0.02 0.08 27 6 -0.02 0.01 -0.01 -0.15 0.05 -0.04 0.07 -0.03 0.02 28 6 0.01 -0.00 0.02 0.05 -0.00 0.13 -0.02 0.00 -0.07 29 6 0.01 -0.01 -0.02 0.08 -0.04 -0.13 -0.04 0.02 0.07 30 6 -0.02 0.01 -0.01 -0.15 0.05 -0.07 0.07 -0.02 0.04 31 1 -0.03 0.01 -0.01 -0.25 0.09 -0.09 0.13 -0.04 0.05 32 1 -0.03 0.02 0.04 -0.24 0.12 0.27 0.13 -0.06 -0.14 33 1 -0.01 0.00 -0.04 -0.09 0.01 -0.23 0.05 -0.00 0.11 34 1 0.05 -0.02 0.01 0.33 -0.13 0.05 -0.15 0.06 -0.02 35 1 0.02 -0.01 -0.03 0.10 -0.05 -0.19 -0.06 0.03 0.11 36 6 0.06 -0.00 0.03 0.16 -0.00 0.10 0.22 -0.01 0.12 37 6 -0.02 0.02 -0.02 -0.05 0.07 -0.06 -0.06 0.10 -0.08 38 6 -0.02 -0.02 -0.00 -0.06 -0.07 -0.00 -0.09 -0.10 0.00 39 6 0.03 0.00 0.01 0.07 0.00 0.04 0.10 0.00 0.05 40 6 -0.01 0.03 -0.02 -0.03 0.07 -0.05 -0.04 0.10 -0.07 41 6 -0.03 -0.03 -0.00 -0.07 -0.07 -0.00 -0.10 -0.10 -0.00 42 1 -0.04 -0.05 0.00 -0.09 -0.10 0.00 -0.10 -0.11 -0.00 43 1 0.02 -0.06 0.04 0.05 -0.16 0.11 0.07 -0.22 0.14 44 1 -0.04 0.00 -0.02 -0.12 0.00 -0.06 -0.16 0.00 -0.09 45 1 0.05 0.08 -0.01 0.11 0.17 -0.02 0.15 0.23 -0.03 46 1 -0.03 0.04 -0.03 -0.07 0.11 -0.08 -0.08 0.14 -0.11 47 6 0.01 -0.03 0.01 0.00 0.01 0.00 0.09 -0.21 0.06 48 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.04 0.10 0.05 49 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.03 -0.11 50 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 0.03 51 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.03 0.08 0.07 52 6 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.03 0.04 -0.11 53 1 0.00 0.01 -0.03 0.01 0.00 0.00 -0.02 0.06 -0.20 54 1 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.05 -0.18 -0.18 55 1 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.06 0.13 -0.04 56 1 0.01 -0.00 0.04 0.00 -0.00 0.01 0.03 -0.03 0.28 57 1 -0.00 0.02 0.01 0.01 -0.02 -0.02 -0.06 0.19 0.14 112 113 114 A A A Frequencies -- 1310.7230 1334.6070 1356.6015 Red. masses -- 5.0976 1.8801 1.4353 Frc consts -- 5.1599 1.9730 1.5563 IR Inten -- 1.5309 2.5239 1.0488 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 4 6 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 6 1 -0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 0.01 7 1 -0.01 0.00 -0.01 -0.01 0.02 -0.00 0.01 -0.01 0.01 8 1 -0.00 0.01 0.00 0.02 0.01 -0.01 0.00 -0.01 -0.00 9 1 -0.01 0.02 -0.01 0.04 -0.05 0.03 0.01 0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 -0.00 13 1 -0.00 0.00 0.01 -0.03 0.01 0.02 -0.00 0.00 0.00 14 6 0.00 0.00 -0.00 0.05 -0.04 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.13 0.05 -0.05 -0.01 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.08 0.04 0.01 0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.03 -0.14 0.05 -0.00 0.01 -0.00 18 6 -0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.13 0.08 0.01 0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 0.53 -0.29 -0.04 -0.04 0.02 0.00 21 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 -0.01 0.46 -0.17 0.00 -0.03 0.01 23 1 -0.01 0.00 0.00 -0.19 0.10 0.01 0.01 -0.01 -0.00 24 1 -0.01 -0.01 0.00 -0.39 -0.23 0.20 0.02 0.01 -0.01 25 6 -0.05 0.01 -0.11 0.00 -0.00 0.00 -0.00 0.00 -0.01 26 6 -0.03 0.02 0.06 -0.00 0.00 0.00 0.01 -0.01 -0.01 27 6 0.06 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 6 -0.02 0.00 -0.05 0.00 -0.00 -0.00 0.01 -0.00 0.01 29 6 -0.03 0.02 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.06 -0.02 0.02 0.00 -0.00 -0.00 -0.02 0.01 0.00 31 1 0.08 -0.02 0.03 -0.00 0.00 -0.00 0.09 -0.03 0.02 32 1 0.09 -0.05 -0.10 -0.00 0.00 0.00 0.03 -0.01 -0.03 33 1 0.03 -0.00 0.08 0.00 -0.00 0.00 -0.02 0.00 -0.04 34 1 -0.12 0.05 -0.02 0.00 -0.00 0.00 -0.03 0.01 -0.00 35 1 -0.03 0.01 0.05 0.00 -0.00 -0.00 -0.06 0.03 0.08 36 6 0.17 -0.01 0.11 0.00 0.00 0.00 0.06 0.01 0.03 37 6 -0.05 0.07 -0.07 0.00 -0.01 0.00 0.01 -0.09 0.05 38 6 -0.08 -0.08 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.01 39 6 0.08 0.00 0.04 -0.01 0.00 -0.00 -0.08 -0.00 -0.04 40 6 -0.03 0.08 -0.06 -0.00 -0.00 0.00 -0.00 -0.03 0.01 41 6 -0.08 -0.08 0.00 0.00 0.01 -0.00 0.03 0.08 -0.02 42 1 -0.08 -0.09 -0.00 -0.03 -0.03 0.00 -0.35 -0.44 0.03 43 1 0.05 -0.16 0.11 0.00 -0.01 0.01 0.04 -0.16 0.10 44 1 -0.12 0.00 -0.07 0.02 0.00 0.01 0.22 0.00 0.12 45 1 0.13 0.19 -0.03 0.01 0.02 -0.00 0.13 0.20 -0.03 46 1 -0.07 0.12 -0.09 -0.01 0.03 -0.02 -0.18 0.46 -0.34 47 6 -0.11 0.28 -0.09 0.00 -0.00 0.00 0.01 -0.02 0.01 48 6 0.06 -0.14 -0.09 -0.00 0.00 -0.00 0.01 -0.02 -0.03 49 6 0.03 -0.05 0.16 -0.00 0.00 -0.00 0.00 0.00 0.01 50 6 -0.06 0.12 -0.04 0.00 -0.00 0.00 -0.01 0.03 -0.01 51 6 0.04 -0.12 -0.11 -0.00 0.00 0.00 0.00 -0.00 -0.01 52 6 0.04 -0.05 0.16 -0.00 0.00 -0.00 0.00 0.00 0.04 53 1 0.01 -0.07 0.21 -0.00 0.00 -0.00 -0.03 0.04 -0.19 54 1 -0.07 0.24 0.25 0.00 -0.00 -0.00 0.02 -0.05 -0.05 55 1 0.09 -0.18 0.06 0.00 -0.00 0.00 0.03 -0.08 0.03 56 1 -0.04 0.04 -0.35 0.00 -0.00 0.00 0.01 -0.01 0.06 57 1 0.05 -0.20 -0.14 -0.00 0.00 0.00 -0.05 0.15 0.14 115 116 117 A A A Frequencies -- 1357.6814 1363.4318 1376.6744 Red. masses -- 1.4624 1.4112 1.3842 Frc consts -- 1.5882 1.5457 1.5456 IR Inten -- 1.0414 1.1928 9.4192 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.08 -0.02 -0.03 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.08 -0.07 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.07 6 1 -0.01 0.00 -0.02 -0.02 0.01 -0.01 0.09 -0.11 -0.17 7 1 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.08 0.03 0.01 8 1 0.00 0.02 0.00 0.00 0.02 0.00 0.16 -0.09 -0.07 9 1 0.01 -0.03 0.01 -0.01 0.01 -0.01 0.60 -0.52 0.39 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.02 11 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 0.12 0.02 12 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.07 0.15 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.08 -0.00 0.14 14 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.01 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 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 -0.01 -0.01 0.01 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 20 1 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 21 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 23 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.01 24 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.06 0.04 -0.03 25 6 0.01 -0.00 0.02 -0.02 0.00 -0.05 -0.00 0.00 -0.00 26 6 -0.04 0.02 0.03 0.07 -0.03 -0.05 0.00 -0.00 -0.00 27 6 0.02 -0.01 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 28 6 -0.02 0.00 -0.04 0.03 -0.00 0.08 0.00 -0.00 0.00 29 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.00 -0.00 0.00 30 6 0.05 -0.02 -0.00 -0.08 0.03 0.01 -0.00 0.00 0.00 31 1 -0.25 0.09 -0.06 0.52 -0.17 0.11 0.02 -0.01 0.00 32 1 -0.07 0.03 0.07 0.13 -0.06 -0.15 0.01 -0.00 -0.01 33 1 0.04 -0.00 0.12 -0.09 0.01 -0.24 -0.00 0.00 -0.01 34 1 0.08 -0.03 0.01 -0.20 0.07 -0.02 -0.01 0.00 -0.00 35 1 0.15 -0.07 -0.22 -0.30 0.15 0.42 -0.01 0.01 0.02 36 6 0.03 0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 0.00 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 38 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 41 6 0.01 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.14 -0.18 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 43 1 0.02 -0.07 0.04 0.00 -0.01 0.01 -0.00 0.00 -0.00 44 1 0.09 0.00 0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 45 1 0.05 0.08 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 46 1 -0.07 0.18 -0.13 -0.00 0.01 -0.00 0.00 -0.01 0.01 47 6 -0.02 0.05 -0.02 -0.01 0.03 -0.01 -0.00 0.00 0.00 48 6 -0.01 0.04 0.07 -0.01 0.02 0.04 0.00 -0.00 -0.00 49 6 -0.00 -0.01 -0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 50 6 0.03 -0.07 0.03 0.02 -0.04 0.01 -0.00 0.00 -0.00 51 6 -0.00 0.01 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 52 6 -0.01 -0.01 -0.09 -0.00 -0.00 -0.05 0.00 0.00 0.00 53 1 0.09 -0.10 0.48 0.03 -0.06 0.28 -0.01 -0.00 -0.01 54 1 -0.04 0.12 0.14 -0.02 0.07 0.08 0.00 0.00 0.00 55 1 -0.09 0.20 -0.07 -0.05 0.11 -0.04 0.00 -0.00 0.00 56 1 -0.02 0.02 -0.17 -0.01 0.01 -0.11 0.00 0.00 -0.00 57 1 0.14 -0.37 -0.34 0.08 -0.21 -0.19 -0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1408.6323 1419.1559 1445.3484 Red. masses -- 1.2544 1.2079 2.8098 Frc consts -- 1.4665 1.4334 3.4583 IR Inten -- 8.1045 4.6778 17.8553 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 3 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.03 -0.05 0.01 4 6 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 5 6 -0.03 0.06 -0.02 0.06 -0.10 0.01 -0.01 0.01 0.00 6 1 0.20 -0.12 0.06 -0.44 0.29 -0.04 0.02 -0.02 -0.02 7 1 0.10 -0.21 0.10 -0.13 0.44 -0.19 0.04 -0.03 0.04 8 1 0.04 -0.24 -0.07 -0.11 0.49 0.12 0.05 -0.02 -0.04 9 1 -0.14 0.09 -0.10 0.00 0.01 0.01 0.04 -0.03 0.02 10 6 0.02 -0.08 -0.10 0.00 -0.04 -0.05 -0.01 0.02 0.01 11 1 -0.15 0.41 0.26 -0.04 0.21 0.11 0.01 -0.02 -0.02 12 1 0.15 0.30 0.33 0.07 0.17 0.15 -0.01 -0.10 -0.01 13 1 -0.12 0.11 0.50 -0.06 0.06 0.27 0.09 -0.02 -0.03 14 6 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.07 0.21 -0.06 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.03 -0.02 16 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 -0.06 0.04 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.07 0.09 -0.02 18 6 0.01 0.00 -0.00 0.01 0.00 -0.00 0.22 0.02 -0.07 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.11 -0.09 0.06 20 1 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.03 -0.19 0.06 21 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.00 -0.03 0.01 -0.00 -0.04 0.02 -0.03 -0.61 0.24 23 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.06 -0.15 0.04 24 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.39 -0.31 0.23 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 34 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 36 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 37 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 39 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 6 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 46 1 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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 51 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 1 0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.00 54 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 55 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 56 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 57 1 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 1467.0805 1467.5160 1470.8254 Red. masses -- 2.0171 2.0172 2.0478 Frc consts -- 2.5579 2.5595 2.6101 IR Inten -- 10.7184 10.6269 11.8015 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.02 -0.01 0.03 7 1 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 8 1 -0.00 -0.00 0.00 0.02 0.02 -0.01 -0.03 -0.03 0.02 9 1 -0.00 -0.01 -0.00 0.00 0.01 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 -0.01 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 12 1 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 13 1 0.02 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.01 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 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.01 -0.00 0.02 -0.03 0.00 -0.09 0.03 -0.00 0.09 26 6 -0.01 0.00 -0.01 0.06 -0.02 0.03 -0.05 0.02 -0.03 27 6 0.03 -0.01 -0.01 -0.10 0.04 0.02 0.09 -0.03 -0.02 28 6 0.01 -0.00 0.02 -0.02 0.00 -0.07 0.02 -0.00 0.06 29 6 -0.02 0.01 0.01 0.09 -0.04 -0.05 -0.08 0.03 0.04 30 6 0.01 -0.00 -0.02 -0.04 0.02 0.06 0.03 -0.02 -0.05 31 1 -0.02 0.00 -0.02 0.09 -0.02 0.09 -0.10 0.03 -0.08 32 1 0.04 -0.02 -0.07 -0.16 0.09 0.29 0.13 -0.07 -0.25 33 1 -0.04 0.00 -0.11 0.16 -0.02 0.43 -0.14 0.01 -0.38 34 1 -0.08 0.03 -0.03 0.33 -0.11 0.11 -0.28 0.10 -0.10 35 1 -0.01 -0.00 -0.02 0.02 0.00 0.10 -0.01 -0.00 -0.10 36 6 -0.10 -0.01 -0.05 -0.05 -0.01 -0.03 -0.03 -0.00 -0.02 37 6 0.06 0.06 -0.00 0.03 0.03 -0.00 0.02 0.02 -0.00 38 6 -0.03 -0.12 0.04 -0.02 -0.06 0.02 -0.01 -0.03 0.01 39 6 -0.08 0.00 -0.04 -0.04 -0.00 -0.02 -0.03 -0.00 -0.01 40 6 0.01 0.12 -0.05 0.00 0.06 -0.03 0.00 0.04 -0.02 41 6 0.04 -0.05 0.05 0.02 -0.02 0.02 0.01 -0.01 0.01 42 1 0.10 0.01 0.05 0.05 0.00 0.02 0.03 0.00 0.01 43 1 0.17 -0.31 0.24 0.08 -0.16 0.12 0.05 -0.09 0.07 44 1 0.48 0.00 0.26 0.24 0.00 0.13 0.14 -0.00 0.08 45 1 0.28 0.29 0.01 0.14 0.15 0.00 0.08 0.08 0.00 46 1 0.11 -0.06 0.09 0.06 -0.03 0.04 0.04 -0.03 0.03 47 6 -0.02 0.06 -0.02 0.02 -0.06 0.02 0.04 -0.09 0.03 48 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.07 49 6 0.00 -0.01 -0.07 -0.00 0.02 0.08 -0.00 0.02 0.11 50 6 -0.02 0.04 -0.01 0.02 -0.05 0.01 0.03 -0.07 0.02 51 6 -0.01 0.03 0.06 0.01 -0.03 -0.07 0.01 -0.04 -0.10 52 6 0.01 -0.04 -0.02 -0.01 0.04 0.02 -0.02 0.06 0.03 53 1 0.02 -0.05 0.03 -0.03 0.05 -0.03 -0.04 0.08 -0.06 54 1 0.06 -0.18 -0.13 -0.07 0.19 0.14 -0.10 0.27 0.19 55 1 0.12 -0.26 0.09 -0.13 0.28 -0.10 -0.18 0.39 -0.14 56 1 0.05 -0.07 0.22 -0.05 0.07 -0.23 -0.07 0.11 -0.32 57 1 0.03 -0.07 -0.00 -0.03 0.07 0.00 -0.04 0.11 0.01 124 125 126 A A A Frequencies -- 1483.9430 1486.8608 1500.3918 Red. masses -- 1.0577 1.0499 1.1748 Frc consts -- 1.3722 1.3675 1.5581 IR Inten -- 2.6121 1.9274 14.7634 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.03 0.01 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 4 6 0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.02 5 6 0.00 -0.01 -0.03 -0.03 -0.02 0.01 0.01 -0.01 -0.03 6 1 -0.02 0.04 0.35 -0.24 0.15 -0.14 0.05 0.00 0.49 7 1 0.09 0.26 0.01 0.35 -0.01 0.27 -0.01 0.36 -0.08 8 1 -0.07 -0.22 0.03 0.39 0.14 -0.30 -0.21 -0.33 0.14 9 1 0.01 -0.02 -0.01 -0.02 0.05 -0.00 0.07 -0.07 0.03 10 6 -0.04 0.01 -0.01 0.01 0.03 -0.02 0.02 0.01 -0.01 11 1 0.15 0.39 0.05 -0.34 -0.05 0.21 -0.31 -0.23 0.12 12 1 -0.06 -0.42 -0.07 0.09 -0.29 0.33 0.10 -0.01 0.27 13 1 0.56 -0.15 0.17 0.14 -0.07 -0.21 -0.17 0.02 -0.22 14 6 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.04 0.01 -0.01 15 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.03 0.02 16 6 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.05 0.03 0.00 17 6 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.03 0.02 -0.02 18 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 19 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.02 0.00 20 1 -0.04 0.03 0.00 0.01 0.00 -0.00 0.14 -0.07 -0.01 21 35 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.01 0.04 -0.01 0.00 0.01 -0.00 0.04 -0.09 0.02 23 1 -0.06 0.03 0.00 0.02 -0.01 -0.00 0.19 -0.11 -0.01 24 1 -0.04 -0.01 0.02 0.03 0.02 -0.01 0.13 0.04 -0.05 25 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 33 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 34 1 -0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 35 1 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 0.01 36 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 38 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 39 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 41 6 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 46 1 -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 -0.01 48 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 49 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 50 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 52 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 53 1 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 54 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.02 55 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 56 1 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.02 57 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.03 127 128 129 A A A Frequencies -- 1504.3066 1509.2243 1519.5459 Red. masses -- 1.1242 1.6278 1.9621 Frc consts -- 1.4989 2.1846 2.6694 IR Inten -- 3.5391 23.4596 5.8303 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.02 -0.01 0.01 0.03 0.01 -0.02 0.00 -0.00 0.00 4 6 -0.02 -0.00 -0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 5 6 -0.03 -0.02 -0.02 0.02 0.01 -0.00 -0.00 0.00 -0.00 6 1 -0.17 0.14 0.34 0.12 -0.07 0.08 0.00 0.00 0.05 7 1 0.40 0.30 0.24 -0.19 0.03 -0.15 0.01 0.03 0.01 8 1 0.23 -0.20 -0.20 -0.21 -0.06 0.16 -0.01 -0.04 0.00 9 1 0.05 -0.02 0.03 0.03 -0.03 0.02 0.00 -0.00 0.00 10 6 0.01 -0.02 0.02 0.02 0.02 -0.02 0.00 -0.00 0.00 11 1 0.19 -0.11 -0.16 -0.35 -0.16 0.17 -0.00 -0.01 -0.00 12 1 -0.05 0.33 -0.21 0.11 -0.09 0.34 0.00 0.01 0.00 13 1 -0.28 0.09 0.06 -0.07 -0.01 -0.22 -0.02 0.00 -0.01 14 6 -0.03 -0.00 0.01 -0.09 -0.01 0.03 -0.00 -0.00 0.00 15 6 0.01 0.02 -0.01 0.01 0.07 -0.03 0.00 0.00 -0.00 16 6 0.04 -0.02 -0.00 0.12 -0.06 -0.01 0.01 -0.01 -0.00 17 6 -0.02 -0.01 0.01 -0.06 -0.05 0.04 -0.00 -0.00 0.00 18 6 0.01 0.02 -0.01 0.03 0.07 -0.04 0.00 0.00 -0.00 19 6 0.02 -0.02 0.00 0.06 -0.05 0.00 0.00 -0.00 0.00 20 1 -0.09 0.05 0.01 -0.27 0.13 0.02 -0.02 0.01 0.00 21 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.03 0.06 -0.01 -0.09 0.18 -0.04 -0.01 0.01 -0.00 23 1 -0.13 0.07 0.01 -0.38 0.21 0.02 -0.02 0.01 0.00 24 1 -0.09 -0.03 0.03 -0.27 -0.08 0.11 -0.02 -0.00 0.01 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 30 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 31 1 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.03 0.01 -0.00 32 1 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.02 0.01 0.03 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 34 1 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.03 0.01 -0.00 35 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.01 0.03 36 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.09 -0.04 37 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.07 0.07 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.07 -0.01 39 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.07 -0.03 40 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.06 0.06 41 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 -0.08 -0.01 42 1 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.26 0.41 -0.06 43 1 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.06 0.33 -0.19 44 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.09 -0.03 45 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.20 0.34 -0.06 46 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.06 0.34 -0.21 47 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.05 48 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.02 -0.05 -0.03 49 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.03 -0.04 50 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 51 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.02 -0.05 -0.02 52 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 -0.05 53 1 0.00 0.00 -0.02 -0.00 -0.00 -0.01 0.02 -0.02 0.22 54 1 0.01 -0.02 -0.02 0.00 -0.00 -0.01 -0.04 0.12 0.15 55 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.04 56 1 -0.00 0.00 -0.03 -0.00 0.00 -0.01 0.02 -0.01 0.19 57 1 0.01 -0.02 -0.03 0.00 -0.00 -0.01 -0.05 0.14 0.16 130 131 132 A A A Frequencies -- 1521.1913 1522.2872 1600.0682 Red. masses -- 1.9517 1.9487 5.7451 Frc consts -- 2.6609 2.6607 8.6661 IR Inten -- 10.9024 4.6067 43.6914 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.03 -0.01 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 6 1 0.01 -0.00 0.07 -0.02 0.02 0.08 0.01 -0.00 -0.00 7 1 0.02 0.04 0.00 0.05 0.06 0.03 -0.00 -0.01 -0.00 8 1 -0.01 -0.06 0.00 0.02 -0.05 -0.02 -0.00 -0.00 0.00 9 1 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 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 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.01 12 1 0.00 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.02 13 1 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 14 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.29 0.09 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.18 -0.08 16 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.14 -0.22 0.05 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 0.34 -0.11 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.17 0.07 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.14 0.18 -0.03 20 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.31 -0.06 -0.06 21 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.46 0.18 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.33 0.03 0.08 24 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.30 0.00 0.08 25 6 -0.04 0.02 0.01 0.09 -0.03 -0.03 -0.00 -0.00 -0.00 26 6 0.02 -0.01 -0.05 -0.04 0.02 0.11 -0.00 0.00 0.01 27 6 0.04 -0.01 0.03 -0.09 0.03 -0.06 -0.00 0.00 -0.00 28 6 -0.03 0.01 0.01 0.07 -0.03 -0.02 0.00 -0.00 0.01 29 6 0.02 -0.01 -0.05 -0.04 0.03 0.11 0.00 -0.00 -0.01 30 6 0.04 -0.01 0.03 -0.09 0.03 -0.06 0.00 -0.00 0.00 31 1 -0.19 0.07 -0.01 0.41 -0.14 0.02 -0.01 0.00 0.00 32 1 -0.13 0.06 0.13 0.27 -0.13 -0.28 -0.01 0.00 0.00 33 1 -0.03 0.02 0.03 0.07 -0.03 -0.06 -0.01 0.00 -0.01 34 1 -0.17 0.06 -0.00 0.36 -0.13 0.01 0.00 -0.00 -0.00 35 1 -0.15 0.07 0.16 0.30 -0.14 -0.32 0.01 -0.00 -0.00 36 6 -0.00 -0.04 0.02 -0.00 -0.01 0.00 -0.02 0.00 -0.01 37 6 -0.03 0.03 -0.03 -0.01 0.01 -0.01 0.01 -0.01 0.01 38 6 0.04 0.04 0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 39 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 0.03 -0.00 0.02 40 6 -0.03 0.03 -0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.01 41 6 0.04 0.04 0.00 0.01 0.01 0.00 0.01 0.00 0.01 42 1 -0.12 -0.19 0.03 -0.03 -0.06 0.01 -0.01 -0.02 0.01 43 1 0.03 -0.16 0.09 0.01 -0.05 0.03 -0.00 -0.03 0.01 44 1 -0.02 -0.04 0.01 0.00 -0.01 0.01 -0.05 -0.00 -0.02 45 1 -0.10 -0.16 0.03 -0.03 -0.05 0.01 -0.01 0.01 -0.01 46 1 0.03 -0.16 0.10 0.01 -0.05 0.03 -0.00 0.02 -0.01 47 6 -0.00 0.03 0.08 -0.00 0.01 0.04 -0.00 0.00 -0.00 48 6 0.03 -0.09 -0.04 0.02 -0.04 -0.02 0.00 -0.00 -0.00 49 6 -0.03 0.05 -0.08 -0.01 0.02 -0.04 -0.00 0.00 -0.00 50 6 -0.01 0.03 0.06 -0.00 0.01 0.03 0.00 -0.01 0.00 51 6 0.04 -0.09 -0.04 0.02 -0.05 -0.02 -0.00 0.00 0.00 52 6 -0.03 0.05 -0.09 -0.01 0.02 -0.05 0.00 -0.00 0.00 53 1 0.05 -0.03 0.40 0.02 -0.02 0.22 0.00 -0.00 -0.01 54 1 -0.07 0.21 0.27 -0.03 0.11 0.14 -0.00 -0.00 -0.00 55 1 0.00 0.01 0.08 0.00 0.01 0.04 -0.00 0.01 -0.00 56 1 0.03 -0.02 0.35 0.02 -0.01 0.18 -0.00 0.00 0.00 57 1 -0.09 0.24 0.30 -0.04 0.12 0.15 -0.00 0.00 0.01 133 134 135 A A A Frequencies -- 1609.5203 1610.4225 1612.6732 Red. masses -- 4.9647 4.8468 4.8997 Frc consts -- 7.5776 7.4060 7.5077 IR Inten -- 0.1320 0.6243 1.3547 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 8 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -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 -0.01 0.00 -0.00 0.01 -0.00 13 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 15 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 -0.03 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 18 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 21 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 0.04 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 23 1 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 24 1 0.03 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.07 0.01 -0.17 0.05 -0.01 0.12 26 6 0.00 -0.00 0.00 -0.02 0.02 0.15 0.02 -0.02 -0.10 27 6 -0.00 0.00 -0.00 -0.10 0.03 -0.14 0.06 -0.02 0.09 28 6 0.00 -0.00 0.00 0.11 -0.01 0.28 -0.07 0.01 -0.19 29 6 -0.00 0.00 0.00 -0.02 -0.01 -0.17 0.01 0.01 0.12 30 6 0.00 -0.00 -0.00 0.14 -0.04 0.10 -0.09 0.02 -0.07 31 1 -0.00 -0.00 -0.00 -0.29 0.10 0.03 0.19 -0.06 -0.03 32 1 0.00 -0.00 -0.01 -0.18 0.07 0.00 0.13 -0.05 -0.01 33 1 0.00 -0.00 -0.00 -0.16 0.02 -0.43 0.11 -0.01 0.29 34 1 0.01 -0.00 0.00 0.14 -0.06 -0.11 -0.09 0.04 0.08 35 1 0.00 -0.00 -0.00 0.20 -0.08 -0.14 -0.14 0.06 0.10 36 6 -0.19 0.03 -0.12 -0.03 0.00 -0.02 -0.04 0.01 -0.03 37 6 0.12 -0.14 0.13 0.02 -0.02 0.02 0.03 -0.03 0.03 38 6 -0.15 0.00 -0.08 -0.02 -0.00 -0.01 -0.03 -0.00 -0.02 39 6 0.30 -0.03 0.18 0.04 -0.00 0.02 0.06 -0.00 0.04 40 6 -0.16 0.11 -0.14 -0.02 0.01 -0.02 -0.03 0.02 -0.03 41 6 0.13 0.04 0.05 0.02 0.01 0.01 0.03 0.01 0.01 42 1 -0.07 -0.25 0.08 -0.01 -0.03 0.01 -0.01 -0.04 0.01 43 1 -0.06 -0.26 0.10 -0.01 -0.03 0.01 -0.01 -0.05 0.02 44 1 -0.47 -0.03 -0.24 -0.06 -0.00 -0.03 -0.09 -0.01 -0.05 45 1 -0.08 0.13 -0.11 -0.01 0.03 -0.02 -0.01 0.03 -0.02 46 1 -0.03 0.31 -0.18 -0.00 0.05 -0.03 -0.00 0.07 -0.04 47 6 -0.02 0.05 -0.01 0.04 -0.11 0.03 0.07 -0.17 0.04 48 6 0.02 -0.05 -0.02 -0.04 0.10 0.04 -0.06 0.15 0.06 49 6 -0.02 0.04 -0.02 0.04 -0.09 0.05 0.06 -0.13 0.07 50 6 0.04 -0.08 0.02 -0.08 0.17 -0.06 -0.12 0.25 -0.08 51 6 -0.02 0.05 0.00 0.05 -0.11 -0.00 0.07 -0.16 -0.01 52 6 0.01 -0.03 0.03 -0.03 0.06 -0.07 -0.04 0.09 -0.09 53 1 -0.00 -0.01 -0.07 0.01 0.02 0.16 0.00 0.04 0.24 54 1 -0.00 -0.01 -0.06 0.01 0.01 0.13 0.01 0.03 0.19 55 1 -0.06 0.12 -0.04 0.12 -0.26 0.09 0.18 -0.38 0.14 56 1 -0.01 0.04 0.04 0.03 -0.07 -0.09 0.04 -0.11 -0.13 57 1 -0.02 0.05 0.08 0.03 -0.11 -0.17 0.05 -0.16 -0.26 136 137 138 A A A Frequencies -- 1624.9321 1625.6083 1627.2516 Red. masses -- 5.0971 5.0795 5.0644 Frc consts -- 7.9294 7.9086 7.9011 IR Inten -- 0.1707 0.6583 3.3535 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 8 1 -0.01 -0.01 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 -0.01 13 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 15 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 16 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 18 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 20 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 21 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 23 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 24 1 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 25 6 -0.03 0.01 0.01 -0.03 0.01 0.02 0.13 -0.05 -0.05 26 6 0.04 -0.02 -0.03 0.06 -0.02 -0.04 -0.21 0.09 0.15 27 6 -0.05 0.02 0.01 -0.07 0.03 0.01 0.26 -0.10 -0.02 28 6 0.03 -0.01 -0.01 0.03 -0.01 -0.02 -0.12 0.05 0.06 29 6 -0.04 0.02 0.04 -0.05 0.02 0.05 0.20 -0.09 -0.16 30 6 0.05 -0.02 -0.01 0.06 -0.02 -0.01 -0.24 0.09 0.03 31 1 -0.06 0.02 -0.03 -0.08 0.02 -0.04 0.30 -0.09 0.13 32 1 0.04 -0.02 -0.07 0.05 -0.03 -0.09 -0.17 0.09 0.32 33 1 0.03 -0.01 -0.00 0.04 -0.02 -0.00 -0.15 0.06 0.03 34 1 0.07 -0.02 0.03 0.09 -0.03 0.04 -0.33 0.11 -0.14 35 1 -0.04 0.02 0.07 -0.04 0.02 0.09 0.16 -0.09 -0.34 36 6 0.03 0.06 -0.01 -0.05 -0.12 0.03 -0.01 -0.02 0.00 37 6 -0.01 -0.09 0.04 0.02 0.18 -0.08 0.00 0.03 -0.01 38 6 0.08 0.12 -0.02 -0.14 -0.23 0.03 -0.02 -0.04 0.00 39 6 -0.05 -0.06 0.00 0.09 0.12 -0.01 0.02 0.02 -0.00 40 6 0.01 0.11 -0.05 -0.02 -0.22 0.10 -0.00 -0.03 0.01 41 6 -0.06 -0.12 0.03 0.12 0.24 -0.05 0.02 0.04 -0.01 42 1 0.14 0.15 0.00 -0.27 -0.28 -0.00 -0.05 -0.05 0.00 43 1 0.09 -0.11 0.10 -0.17 0.21 -0.20 -0.03 0.03 -0.03 44 1 0.04 -0.07 0.06 -0.07 0.14 -0.11 -0.02 0.02 -0.02 45 1 -0.12 -0.15 0.01 0.23 0.28 -0.01 0.04 0.04 -0.00 46 1 -0.07 0.06 -0.07 0.13 -0.13 0.14 0.02 -0.02 0.02 47 6 -0.00 0.03 0.12 -0.00 0.01 0.06 0.00 0.00 0.04 48 6 0.03 -0.10 -0.20 0.02 -0.05 -0.09 0.01 -0.03 -0.07 49 6 0.02 -0.00 0.26 0.01 0.00 0.12 0.01 -0.00 0.09 50 6 -0.00 -0.01 -0.14 -0.00 -0.01 -0.06 -0.00 0.00 -0.05 51 6 -0.03 0.12 0.22 -0.02 0.06 0.10 -0.01 0.04 0.07 52 6 -0.01 -0.02 -0.25 -0.01 -0.01 -0.11 -0.01 -0.00 -0.09 53 1 0.07 -0.12 0.31 0.03 -0.05 0.14 0.03 -0.04 0.11 54 1 0.10 -0.29 -0.18 0.04 -0.13 -0.08 0.03 -0.10 -0.05 55 1 0.03 -0.09 -0.13 0.01 -0.04 -0.06 0.01 -0.04 -0.04 56 1 -0.07 0.10 -0.34 -0.03 0.05 -0.15 -0.02 0.03 -0.11 57 1 -0.09 0.23 0.13 -0.05 0.12 0.07 -0.03 0.08 0.04 139 140 141 A A A Frequencies -- 1630.0565 3006.7264 3039.7975 Red. masses -- 5.7260 1.0489 1.0349 Frc consts -- 8.9642 5.5870 5.6340 IR Inten -- 29.9227 44.2018 18.2123 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.01 -0.06 0.01 -0.00 -0.00 0.00 6 1 0.01 -0.00 0.01 0.54 0.70 -0.05 0.03 0.04 -0.00 7 1 -0.00 0.00 -0.00 -0.17 0.02 0.24 0.02 -0.00 -0.02 8 1 -0.01 0.00 0.01 -0.21 -0.01 -0.28 -0.01 0.00 -0.01 9 1 0.00 0.01 0.01 -0.02 0.00 0.04 -0.02 0.00 0.03 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.04 11 1 -0.03 -0.01 0.01 -0.01 0.01 -0.01 0.34 -0.23 0.46 12 1 0.02 0.02 0.04 0.02 -0.00 -0.01 -0.49 0.01 0.13 13 1 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.18 0.55 -0.13 14 6 -0.21 -0.03 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.32 0.10 -0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.27 0.04 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 17 6 0.12 0.08 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.23 -0.09 0.10 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.26 -0.07 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 -0.26 0.23 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 21 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.15 -0.14 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.23 -0.26 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.38 -0.29 0.21 0.00 -0.00 0.00 0.00 -0.01 0.00 25 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 1 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 6 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 38 6 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 6 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.01 0.02 -0.01 -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 0.00 -0.00 -0.01 -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 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 53 1 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 56 1 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 57 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 142 143 144 A A A Frequencies -- 3065.0835 3069.1079 3101.9666 Red. masses -- 1.0863 1.0858 1.0999 Frc consts -- 6.0130 6.0259 6.2357 IR Inten -- 25.0345 9.8240 22.0625 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.01 -0.00 -0.02 0.04 -0.01 -0.07 0.01 -0.00 -0.02 5 6 -0.08 -0.02 -0.03 0.01 0.01 0.03 0.02 0.00 -0.07 6 1 0.24 0.32 -0.03 -0.06 -0.07 0.01 -0.06 -0.09 -0.01 7 1 0.20 -0.05 -0.32 0.10 -0.01 -0.13 -0.41 0.07 0.56 8 1 0.47 -0.02 0.65 -0.16 0.00 -0.22 0.20 -0.00 0.25 9 1 -0.10 0.02 0.17 -0.47 0.09 0.81 -0.11 0.02 0.18 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.04 -0.03 11 1 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.26 -0.16 0.35 12 1 -0.01 0.00 0.00 0.02 -0.00 -0.00 0.18 0.00 -0.06 13 1 -0.01 -0.04 0.01 -0.01 -0.02 0.01 -0.10 -0.27 0.06 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 38 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 -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 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 52 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 1 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 54 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 1 -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 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 -- 3103.6285 3117.2687 3153.2745 Red. masses -- 1.1006 1.1016 1.0848 Frc consts -- 6.2464 6.3067 6.3552 IR Inten -- 8.2655 33.6457 1.3268 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.00 -0.04 -0.01 -0.00 0.02 0.00 0.00 -0.00 6 1 -0.03 -0.04 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 7 1 -0.26 0.05 0.36 0.13 -0.02 -0.18 -0.00 0.00 0.00 8 1 0.14 -0.00 0.18 -0.05 0.00 -0.06 -0.00 0.00 -0.00 9 1 -0.07 0.02 0.13 0.03 -0.01 -0.05 0.00 -0.00 -0.00 10 6 0.00 -0.06 0.05 -0.09 -0.02 0.01 0.00 -0.00 0.00 11 1 -0.30 0.18 -0.40 0.16 -0.12 0.24 -0.00 0.00 -0.00 12 1 0.07 -0.02 -0.01 0.80 -0.03 -0.23 -0.00 0.00 0.00 13 1 0.21 0.60 -0.13 0.10 0.34 -0.08 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 36 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 39 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 -0.02 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 41 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 42 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.28 0.18 -0.24 43 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.53 0.28 0.15 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.47 0.18 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.29 0.19 -0.25 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.01 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 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 52 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 53 1 -0.00 0.01 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 1 -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 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 -- 3158.8319 3160.4511 3161.1281 Red. masses -- 1.0853 1.0856 1.0878 Frc consts -- 6.3807 6.3890 6.4043 IR Inten -- 0.6913 0.3832 5.0973 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 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 0.01 -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 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 -0.00 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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.01 -0.01 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.04 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 0.03 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 1 -0.02 0.02 0.14 0.00 -0.00 -0.02 -0.00 0.00 0.00 32 1 -0.36 0.10 -0.32 -0.01 0.00 -0.01 -0.00 0.00 -0.00 33 1 0.44 -0.18 -0.17 0.03 -0.01 -0.01 -0.00 0.00 0.00 34 1 -0.07 0.07 0.55 -0.01 0.01 0.05 0.00 -0.00 -0.00 35 1 -0.28 0.09 -0.26 -0.03 0.01 -0.03 0.01 -0.00 0.01 36 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 37 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 38 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.04 39 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 40 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 41 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 42 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.36 0.23 -0.30 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.33 0.17 0.09 44 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.05 0.26 -0.10 45 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.47 -0.31 0.41 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.04 -0.02 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 -0.01 0.03 0.01 0.00 -0.00 -0.00 50 6 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.00 0.00 0.00 51 6 -0.00 0.00 -0.00 0.02 -0.03 0.04 -0.00 0.00 -0.00 52 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 53 1 -0.01 0.03 0.01 0.06 -0.17 -0.03 -0.00 0.00 0.00 54 1 0.02 -0.03 0.04 -0.20 0.39 -0.47 0.00 -0.01 0.01 55 1 0.00 -0.01 -0.03 -0.03 0.18 0.56 0.00 -0.00 -0.01 56 1 -0.01 0.02 0.01 0.16 -0.38 -0.09 -0.00 0.00 0.00 57 1 0.00 -0.00 0.00 -0.03 0.06 -0.06 -0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3163.2004 3165.6567 3170.0652 Red. masses -- 1.0866 1.0878 1.0892 Frc consts -- 6.4055 6.4227 6.4490 IR Inten -- 5.8824 3.1186 8.8563 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 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 -0.01 -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 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.03 -0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.02 0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.01 -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 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 35 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.12 -0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.27 -0.52 0.27 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.40 0.62 -0.13 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.03 -0.01 0.03 -0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 -0.04 0.01 -0.04 0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 31 1 -0.00 0.00 0.00 0.02 -0.03 -0.20 0.00 -0.00 -0.03 32 1 -0.00 0.00 -0.00 0.48 -0.13 0.42 -0.03 0.01 -0.02 33 1 -0.00 0.00 0.00 -0.17 0.07 0.06 0.04 -0.01 -0.01 34 1 0.00 -0.00 -0.00 -0.05 0.05 0.41 0.00 -0.00 -0.01 35 1 0.00 -0.00 0.00 -0.40 0.13 -0.36 0.03 -0.01 0.03 36 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 38 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 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 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 44 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 46 1 -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 0.01 -0.01 49 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.06 -0.01 50 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.04 52 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 53 1 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.07 -0.20 -0.04 54 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.19 0.37 -0.44 55 1 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.01 -0.06 -0.18 56 1 -0.00 0.00 0.00 -0.02 0.04 0.01 -0.27 0.65 0.15 57 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.05 -0.10 0.11 154 155 156 A A A Frequencies -- 3170.8563 3174.9574 3178.8342 Red. masses -- 1.0917 1.0918 1.0928 Frc consts -- 6.4671 6.4847 6.5063 IR Inten -- 21.3320 11.4321 11.9881 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 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 -0.02 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 0.01 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.05 0.01 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.03 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 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 -0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 21 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.24 0.00 0.06 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.30 0.57 -0.30 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.35 0.54 -0.12 25 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 -0.04 0.01 -0.04 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.01 -0.01 -0.04 -0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 -0.03 0.01 0.02 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 31 1 -0.00 0.00 0.00 0.02 -0.03 -0.19 -0.00 0.00 0.00 32 1 -0.01 0.00 -0.00 0.27 -0.07 0.24 -0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 0.40 -0.16 -0.16 0.00 -0.00 -0.00 34 1 0.00 -0.00 -0.01 -0.06 0.06 0.41 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.47 -0.15 0.43 -0.00 0.00 -0.00 36 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 -0.03 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 6 0.01 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 6 -0.03 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 6 -0.04 0.03 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.46 -0.30 0.40 0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.36 0.19 0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 44 1 -0.08 -0.38 0.14 -0.00 -0.01 0.00 0.00 0.01 -0.00 45 1 0.29 -0.19 0.25 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 -0.05 -0.03 -0.02 -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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 6 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 0.01 -0.03 -0.01 0.00 -0.00 -0.00 54 1 0.00 -0.00 0.00 0.01 -0.02 0.02 -0.00 -0.00 -0.00 55 1 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 56 1 0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.00 0.00 0.00 57 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 157 158 159 A A A Frequencies -- 3181.2510 3182.7252 3184.6718 Red. masses -- 1.0966 1.0936 1.0950 Frc consts -- 6.5389 6.5270 6.5433 IR Inten -- 25.1382 30.0630 11.9574 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -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 -0.01 -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 0.01 -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 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.01 0.02 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.05 28 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.05 0.02 0.02 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.03 31 1 0.00 -0.00 -0.00 -0.02 0.03 0.17 0.04 -0.05 -0.36 32 1 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.12 -0.03 0.11 33 1 -0.01 0.00 0.00 -0.12 0.05 0.05 0.54 -0.22 -0.21 34 1 -0.00 0.00 0.01 -0.02 0.02 0.15 0.07 -0.07 -0.52 35 1 0.01 -0.00 0.01 0.07 -0.02 0.06 -0.21 0.07 -0.19 36 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 6 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 39 6 -0.01 -0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 6 -0.04 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.21 -0.14 0.18 0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.46 0.24 0.13 0.01 0.01 0.00 0.01 0.01 0.00 44 1 0.13 0.63 -0.25 0.00 0.01 -0.01 0.00 0.01 -0.01 45 1 -0.23 0.15 -0.20 -0.01 0.00 -0.00 -0.01 0.00 -0.00 46 1 0.07 0.04 0.02 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 -0.01 0.01 -0.01 -0.00 0.00 -0.00 49 6 -0.00 0.00 0.00 0.02 -0.04 -0.01 0.00 -0.01 -0.00 50 6 -0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.01 -0.02 51 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.01 52 6 -0.00 0.00 0.00 0.01 -0.03 -0.00 -0.00 0.00 0.00 53 1 0.00 -0.00 -0.00 -0.11 0.31 0.06 0.01 -0.02 -0.01 54 1 -0.00 0.01 -0.01 0.07 -0.14 0.17 0.04 -0.09 0.10 55 1 0.00 -0.01 -0.02 -0.04 0.21 0.68 -0.01 0.07 0.21 56 1 0.00 -0.01 -0.00 -0.17 0.40 0.09 -0.05 0.11 0.02 57 1 -0.00 0.00 -0.00 0.06 -0.12 0.14 0.02 -0.04 0.05 160 161 162 A A A Frequencies -- 3190.7968 3196.4509 3201.6592 Red. masses -- 1.0942 1.0915 1.0919 Frc consts -- 6.5635 6.5707 6.5947 IR Inten -- 4.2814 12.7694 4.4704 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 -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 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 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 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.00 0.00 -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 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.02 0.01 -0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 30 6 0.01 -0.01 -0.06 -0.01 0.01 0.05 -0.00 0.00 0.00 31 1 -0.08 0.10 0.64 0.07 -0.08 -0.54 0.00 -0.00 -0.01 32 1 0.26 -0.07 0.23 -0.13 0.04 -0.11 -0.00 0.00 -0.00 33 1 0.24 -0.10 -0.09 -0.07 0.03 0.03 -0.00 0.00 0.00 34 1 0.02 -0.02 -0.16 -0.01 0.01 0.05 -0.00 0.00 0.00 35 1 -0.05 0.02 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 36 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 38 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 41 6 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 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 0.01 -0.03 0.05 -0.06 49 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 50 6 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 51 6 0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.00 0.00 52 6 0.01 -0.04 -0.01 0.02 -0.06 -0.01 0.00 -0.00 -0.00 53 1 -0.16 0.45 0.10 -0.25 0.69 0.15 -0.02 0.04 0.01 54 1 -0.08 0.15 -0.18 -0.08 0.16 -0.19 -0.02 0.03 -0.04 55 1 0.01 -0.05 -0.16 0.01 -0.03 -0.10 0.00 -0.03 -0.09 56 1 0.03 -0.06 -0.01 0.01 -0.03 -0.01 0.10 -0.24 -0.06 57 1 -0.02 0.04 -0.04 -0.02 0.05 -0.06 0.29 -0.59 0.69 163 164 165 A A A Frequencies -- 3202.2002 3218.9861 3222.5751 Red. masses -- 1.0938 1.0904 1.0901 Frc consts -- 6.6083 6.6570 6.6698 IR Inten -- 2.8591 4.9832 2.7899 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 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 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.08 0.00 0.02 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 -0.01 -0.01 0.01 -0.04 -0.07 0.04 20 1 0.01 0.01 -0.01 0.07 0.13 -0.07 0.41 0.79 -0.41 21 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.93 -0.03 -0.24 -0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.11 0.21 -0.11 -0.00 -0.00 0.00 -0.01 -0.01 0.01 24 1 -0.04 0.06 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 -0.00 -0.00 0.00 -0.07 -0.04 -0.02 0.01 0.01 0.00 38 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 6 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 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 44 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 0.09 -0.07 0.08 -0.01 0.01 -0.01 46 1 0.00 0.00 0.00 0.83 0.44 0.24 -0.13 -0.07 -0.04 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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 6 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 1 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 35 and mass 78.91834 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Molecular mass: 488.09047 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10804.793689 22199.383482 23718.472558 X 0.999752 0.020291 -0.009203 Y -0.020164 0.999703 0.013668 Z 0.009477 -0.013479 0.999864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00802 0.00390 0.00365 Rotational constants (GHZ): 0.16703 0.08130 0.07609 Zero-point vibrational energy 1205195.7 (Joules/Mol) 288.04870 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.25 32.56 36.79 50.43 64.79 (Kelvin) 77.42 92.46 96.93 119.60 137.40 140.04 182.57 206.08 238.72 272.76 291.07 299.67 308.12 320.43 332.32 339.01 358.71 365.38 382.57 400.93 429.28 435.99 462.94 532.36 557.76 576.28 586.16 588.55 599.81 643.47 656.61 692.90 723.31 753.25 773.90 816.08 842.18 882.37 912.63 913.59 915.53 937.43 967.83 985.75 1015.31 1021.09 1026.96 1028.97 1032.04 1032.95 1078.78 1093.19 1106.35 1110.92 1116.93 1150.24 1238.49 1240.31 1246.26 1288.12 1309.57 1319.26 1334.12 1346.39 1352.06 1358.51 1419.36 1422.31 1424.50 1427.79 1431.11 1446.33 1448.82 1451.75 1462.90 1464.73 1466.28 1468.20 1483.85 1505.21 1506.10 1509.05 1549.53 1561.79 1573.08 1575.07 1576.68 1582.07 1585.24 1593.14 1597.61 1614.54 1645.53 1694.31 1701.51 1704.30 1705.66 1719.18 1743.60 1746.62 1747.91 1749.98 1805.54 1866.18 1870.49 1874.54 1885.84 1920.20 1951.85 1953.40 1961.67 1980.73 2026.71 2041.85 2079.53 2110.80 2111.43 2116.19 2135.06 2139.26 2158.73 2164.36 2171.44 2186.29 2188.66 2190.23 2302.14 2315.74 2317.04 2320.28 2337.91 2338.89 2341.25 2345.29 4326.01 4373.59 4409.97 4415.76 4463.04 4465.43 4485.05 4536.86 4544.85 4547.18 4548.16 4551.14 4554.67 4561.02 4562.16 4568.06 4573.63 4577.11 4579.23 4582.03 4590.84 4598.98 4606.47 4607.25 4631.40 4636.57 Zero-point correction= 0.459035 (Hartree/Particle) Thermal correction to Energy= 0.487246 Thermal correction to Enthalpy= 0.488190 Thermal correction to Gibbs Free Energy= 0.397451 Sum of electronic and zero-point Energies= -4073.209024 Sum of electronic and thermal Energies= -4073.180812 Sum of electronic and thermal Enthalpies= -4073.179868 Sum of electronic and thermal Free Energies= -4073.270608 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 305.752 110.788 190.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.444 Rotational 0.889 2.981 36.985 Vibrational 303.974 104.827 109.549 Vibration 1 0.593 1.987 8.330 Vibration 2 0.593 1.985 6.389 Vibration 3 0.593 1.985 6.147 Vibration 4 0.594 1.982 5.521 Vibration 5 0.595 1.979 5.025 Vibration 6 0.596 1.976 4.672 Vibration 7 0.597 1.971 4.322 Vibration 8 0.598 1.970 4.229 Vibration 9 0.600 1.961 3.816 Vibration 10 0.603 1.952 3.544 Vibration 11 0.603 1.951 3.507 Vibration 12 0.611 1.926 2.993 Vibration 13 0.616 1.910 2.760 Vibration 14 0.624 1.884 2.481 Vibration 15 0.633 1.854 2.232 Vibration 16 0.639 1.837 2.112 Vibration 17 0.642 1.828 2.059 Vibration 18 0.644 1.819 2.008 Vibration 19 0.648 1.806 1.937 Vibration 20 0.653 1.794 1.871 Vibration 21 0.655 1.786 1.836 Vibration 22 0.662 1.764 1.735 Vibration 23 0.665 1.756 1.703 Vibration 24 0.672 1.736 1.623 Vibration 25 0.679 1.713 1.542 Vibration 26 0.691 1.677 1.426 Vibration 27 0.694 1.668 1.400 Vibration 28 0.707 1.632 1.301 Vibration 29 0.742 1.534 1.080 Vibration 30 0.756 1.497 1.009 Vibration 31 0.766 1.469 0.961 Vibration 32 0.772 1.454 0.936 Vibration 33 0.773 1.451 0.930 Vibration 34 0.780 1.434 0.903 Vibration 35 0.806 1.367 0.804 Vibration 36 0.815 1.347 0.777 Vibration 37 0.838 1.291 0.706 Vibration 38 0.858 1.244 0.651 Vibration 39 0.878 1.198 0.602 Vibration 40 0.893 1.166 0.570 Vibration 41 0.923 1.102 0.510 Vibration 42 0.942 1.063 0.476 Vibration 43 0.973 1.004 0.427 Q Log10(Q) Ln(Q) Total Bot 0.153264-182 -182.814560 -420.946081 Total V=0 0.212134D+29 28.326611 65.224433 Vib (Bot) 0.133927-198 -198.873132 -457.922310 Vib (Bot) 1 0.243341D+02 1.386215 3.191879 Vib (Bot) 2 0.915230D+01 0.961530 2.214005 Vib (Bot) 3 0.809999D+01 0.908484 2.091862 Vib (Bot) 4 0.590490D+01 0.771212 1.775782 Vib (Bot) 5 0.459283D+01 0.662081 1.524497 Vib (Bot) 6 0.384021D+01 0.584355 1.345527 Vib (Bot) 7 0.321172D+01 0.506738 1.166807 Vib (Bot) 8 0.306252D+01 0.486079 1.119238 Vib (Bot) 9 0.247632D+01 0.393807 0.906775 Vib (Bot) 10 0.215088D+01 0.332617 0.765878 Vib (Bot) 11 0.210954D+01 0.324189 0.746472 Vib (Bot) 12 0.160779D+01 0.206229 0.474860 Vib (Bot) 13 0.141834D+01 0.151782 0.349490 Vib (Bot) 14 0.121621D+01 0.085007 0.195736 Vib (Bot) 15 0.105589D+01 0.023619 0.054384 Vib (Bot) 16 0.984757D+00 -0.006671 -0.015360 Vib (Bot) 17 0.954236D+00 -0.020344 -0.046844 Vib (Bot) 18 0.925872D+00 -0.033449 -0.077019 Vib (Bot) 19 0.887151D+00 -0.052002 -0.119740 Vib (Bot) 20 0.852371D+00 -0.069371 -0.159733 Vib (Bot) 21 0.833815D+00 -0.078930 -0.181744 Vib (Bot) 22 0.783075D+00 -0.106197 -0.244527 Vib (Bot) 23 0.767081D+00 -0.115159 -0.265163 Vib (Bot) 24 0.728331D+00 -0.137671 -0.317000 Vib (Bot) 25 0.690428D+00 -0.160882 -0.370444 Vib (Bot) 26 0.637977D+00 -0.195195 -0.449454 Vib (Bot) 27 0.626518D+00 -0.203066 -0.467577 Vib (Bot) 28 0.583616D+00 -0.233873 -0.538511 Vib (Bot) 29 0.492034D+00 -0.308005 -0.709207 Vib (Bot) 30 0.463888D+00 -0.333587 -0.768113 Vib (Bot) 31 0.444820D+00 -0.351816 -0.810086 Vib (Bot) 32 0.435115D+00 -0.361395 -0.832144 Vib (Bot) 33 0.432812D+00 -0.363701 -0.837453 Vib (Bot) 34 0.422190D+00 -0.374492 -0.862300 Vib (Bot) 35 0.384297D+00 -0.415333 -0.956339 Vib (Bot) 36 0.373815D+00 -0.427344 -0.983996 Vib (Bot) 37 0.346809D+00 -0.459909 -1.058981 Vib (Bot) 38 0.326131D+00 -0.486608 -1.120455 Vib (Bot) 39 0.307313D+00 -0.512419 -1.179889 Vib (Bot) 40 0.295138D+00 -0.529975 -1.220313 Vib (Bot) 41 0.272088D+00 -0.565290 -1.301629 Vib (Bot) 42 0.258933D+00 -0.586813 -1.351188 Vib (Bot) 43 0.240145D+00 -0.619527 -1.426513 Vib (V=0) 0.185370D+13 12.268039 28.248204 Vib (V=0) 1 0.248392D+02 1.395138 3.212425 Vib (V=0) 2 0.966594D+01 0.985244 2.268609 Vib (V=0) 3 0.861540D+01 0.935276 2.153552 Vib (V=0) 4 0.642603D+01 0.807943 1.860357 Vib (V=0) 5 0.511997D+01 0.709267 1.633149 Vib (V=0) 6 0.437262D+01 0.640742 1.475363 Vib (V=0) 7 0.375041D+01 0.574079 1.321865 Vib (V=0) 8 0.360307D+01 0.556672 1.281785 Vib (V=0) 9 0.302630D+01 0.480912 1.107340 Vib (V=0) 10 0.270823D+01 0.432686 0.996296 Vib (V=0) 11 0.266799D+01 0.426184 0.981325 Vib (V=0) 12 0.218374D+01 0.339201 0.781040 Vib (V=0) 13 0.200389D+01 0.301875 0.695093 Vib (V=0) 14 0.181497D+01 0.258870 0.596071 Vib (V=0) 15 0.166829D+01 0.222272 0.511800 Vib (V=0) 16 0.160442D+01 0.205318 0.472763 Vib (V=0) 17 0.157730D+01 0.197913 0.455712 Vib (V=0) 18 0.155225D+01 0.190963 0.439708 Vib (V=0) 19 0.151835D+01 0.181372 0.417624 Vib (V=0) 20 0.148820D+01 0.172661 0.397567 Vib (V=0) 21 0.147224D+01 0.167978 0.386784 Vib (V=0) 22 0.142909D+01 0.155059 0.357037 Vib (V=0) 23 0.141565D+01 0.150956 0.347588 Vib (V=0) 24 0.138344D+01 0.140960 0.324573 Vib (V=0) 25 0.135246D+01 0.131125 0.301926 Vib (V=0) 26 0.131056D+01 0.117458 0.270458 Vib (V=0) 27 0.130158D+01 0.114470 0.263576 Vib (V=0) 28 0.126851D+01 0.103294 0.237843 Vib (V=0) 29 0.120150D+01 0.079723 0.183568 Vib (V=0) 30 0.118205D+01 0.072636 0.167250 Vib (V=0) 31 0.116923D+01 0.067899 0.156343 Vib (V=0) 32 0.116282D+01 0.065511 0.150845 Vib (V=0) 33 0.116131D+01 0.064947 0.149545 Vib (V=0) 34 0.115440D+01 0.062358 0.143584 Vib (V=0) 35 0.113062D+01 0.053317 0.122768 Vib (V=0) 36 0.112429D+01 0.050878 0.117151 Vib (V=0) 37 0.110850D+01 0.044737 0.103011 Vib (V=0) 38 0.109696D+01 0.040191 0.092543 Vib (V=0) 39 0.108689D+01 0.036186 0.083321 Vib (V=0) 40 0.108061D+01 0.033668 0.077524 Vib (V=0) 41 0.106924D+01 0.029074 0.066946 Vib (V=0) 42 0.106307D+01 0.026561 0.061159 Vib (V=0) 43 0.105468D+01 0.023121 0.053237 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.423842D+09 8.627204 19.864872 Rotational 0.270002D+08 7.431368 17.111356 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000006016 0.000000314 0.000008588 2 8 0.000000340 0.000000209 -0.000008556 3 6 0.000007866 -0.000001972 -0.000003602 4 6 0.000003569 -0.000000271 0.000003754 5 6 -0.000001568 0.000001131 0.000000396 6 1 0.000000695 -0.000000314 -0.000000339 7 1 0.000000078 -0.000000298 -0.000000601 8 1 0.000000221 0.000000312 -0.000000340 9 1 -0.000000826 0.000000284 0.000000131 10 6 -0.000004151 -0.000002042 -0.000000810 11 1 0.000000449 -0.000000419 -0.000000171 12 1 0.000001023 -0.000000233 0.000000160 13 1 0.000001921 -0.000000078 0.000000151 14 6 0.000001281 -0.000001830 -0.000001583 15 6 -0.000002066 0.000011417 0.000005596 16 6 -0.000002290 -0.000007443 -0.000003669 17 6 -0.000003576 -0.000002215 0.000003705 18 6 -0.000000530 0.000008024 0.000005620 19 6 -0.000007379 -0.000011328 -0.000007734 20 1 0.000002909 0.000004377 0.000004034 21 35 0.000001175 -0.000002783 -0.000000355 22 1 0.000004619 -0.000000606 -0.000001681 23 1 0.000000676 0.000000569 0.000000499 24 1 0.000002393 -0.000004627 -0.000002610 25 6 0.000000106 0.000002333 0.000001702 26 6 0.000000043 -0.000001124 -0.000001080 27 6 0.000000289 0.000000283 -0.000000411 28 6 -0.000000110 0.000000408 -0.000001056 29 6 -0.000000237 0.000000536 -0.000000495 30 6 0.000000340 -0.000000242 -0.000001343 31 1 -0.000000501 -0.000000242 -0.000000025 32 1 -0.000000171 0.000000682 -0.000000662 33 1 -0.000000078 0.000000485 -0.000000922 34 1 -0.000000010 0.000000001 -0.000000924 35 1 0.000000169 0.000000000 -0.000000403 36 6 0.000002039 -0.000000392 -0.000000011 37 6 -0.000002069 -0.000000396 0.000000577 38 6 0.000001232 0.000000016 0.000000701 39 6 0.000000069 -0.000000488 -0.000000485 40 6 -0.000000638 0.000000556 0.000000188 41 6 -0.000000583 -0.000000257 -0.000000233 42 1 -0.000000271 0.000000429 0.000000099 43 1 -0.000000152 0.000000262 0.000000175 44 1 -0.000000012 0.000000165 0.000000307 45 1 -0.000000002 -0.000000420 0.000000108 46 1 0.000000550 -0.000000015 -0.000000016 47 6 -0.000000483 0.000000145 -0.000000318 48 6 0.000000314 0.000000900 0.000000322 49 6 -0.000000020 0.000000387 0.000000386 50 6 -0.000000502 0.000000594 0.000000541 51 6 -0.000000257 0.000000675 0.000000305 52 6 0.000000705 0.000000962 -0.000000080 53 1 -0.000000464 0.000001321 0.000000181 54 1 -0.000000212 0.000000777 0.000000191 55 1 -0.000000180 0.000000728 0.000000778 56 1 -0.000000145 0.000000376 0.000000767 57 1 0.000000424 0.000000379 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011417 RMS 0.000002530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008151 RMS 0.000001242 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 --- 0.00097 0.00163 0.00180 0.00216 0.00297 Eigenvalues --- 0.00314 0.00599 0.00673 0.01221 0.01269 Eigenvalues --- 0.01367 0.01606 0.01668 0.01676 0.01691 Eigenvalues --- 0.01699 0.01705 0.01706 0.01721 0.01790 Eigenvalues --- 0.01871 0.02049 0.02067 0.02100 0.02139 Eigenvalues --- 0.02304 0.02334 0.02350 0.02381 0.02418 Eigenvalues --- 0.02437 0.02456 0.02459 0.02500 0.02624 Eigenvalues --- 0.02660 0.02667 0.02698 0.02805 0.02814 Eigenvalues --- 0.02840 0.02868 0.02884 0.02887 0.02899 Eigenvalues --- 0.02959 0.03234 0.03989 0.04185 0.04385 Eigenvalues --- 0.04481 0.04510 0.04566 0.04963 0.05658 Eigenvalues --- 0.06134 0.07788 0.08330 0.10138 0.10873 Eigenvalues --- 0.10909 0.10938 0.10989 0.11145 0.11442 Eigenvalues --- 0.11534 0.11613 0.11625 0.11851 0.11916 Eigenvalues --- 0.11975 0.12045 0.12101 0.12196 0.12312 Eigenvalues --- 0.12355 0.12367 0.12389 0.12511 0.12907 Eigenvalues --- 0.12945 0.12979 0.13624 0.14206 0.14389 Eigenvalues --- 0.14723 0.14772 0.15180 0.15411 0.15619 Eigenvalues --- 0.16134 0.17162 0.17535 0.17833 0.18967 Eigenvalues --- 0.19059 0.19089 0.19209 0.19319 0.19563 Eigenvalues --- 0.19566 0.19582 0.19978 0.20840 0.21142 Eigenvalues --- 0.21501 0.22570 0.23059 0.23575 0.24024 Eigenvalues --- 0.24973 0.25992 0.26776 0.27203 0.27838 Eigenvalues --- 0.28620 0.28827 0.29429 0.31110 0.32317 Eigenvalues --- 0.33249 0.33475 0.33594 0.33763 0.34332 Eigenvalues --- 0.34553 0.35199 0.35232 0.35332 0.35365 Eigenvalues --- 0.35400 0.35426 0.35434 0.35537 0.35550 Eigenvalues --- 0.35664 0.35674 0.35698 0.35716 0.35980 Eigenvalues --- 0.36164 0.36416 0.36519 0.36937 0.37210 Eigenvalues --- 0.39878 0.40087 0.40414 0.40707 0.40791 Eigenvalues --- 0.40962 0.40966 0.41384 0.45345 0.45400 Eigenvalues --- 0.45615 0.45668 0.45752 0.45784 0.45870 Eigenvalues --- 0.46126 0.49989 0.50078 0.50185 0.50366 Angle between quadratic step and forces= 80.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037478 RMS(Int)= 0.00000007 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 3.19320 -0.00001 0.00000 -0.00006 -0.00006 3.19314 R2 3.78465 0.00000 0.00000 0.00006 0.00006 3.78471 R3 3.50658 -0.00000 0.00000 -0.00002 -0.00002 3.50656 R4 3.63383 -0.00000 0.00000 -0.00001 -0.00001 3.63382 R5 3.54276 0.00000 0.00000 0.00002 0.00002 3.54278 R6 2.75232 0.00000 0.00000 0.00003 0.00003 2.75235 R7 2.90956 -0.00000 0.00000 -0.00003 -0.00003 2.90953 R8 2.89222 0.00000 0.00000 0.00000 0.00000 2.89222 R9 2.88080 -0.00000 0.00000 -0.00000 -0.00000 2.88080 R10 2.87648 -0.00000 0.00000 -0.00000 -0.00000 2.87648 R11 2.06009 -0.00000 0.00000 -0.00000 -0.00000 2.06009 R12 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R13 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R14 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R15 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 R16 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R17 2.06247 0.00000 0.00000 0.00001 0.00001 2.06247 R18 2.64103 -0.00000 0.00000 -0.00000 -0.00000 2.64103 R19 2.63376 0.00000 0.00000 0.00000 0.00000 2.63376 R20 2.62339 -0.00001 0.00000 -0.00002 -0.00002 2.62337 R21 2.04797 0.00001 0.00000 0.00002 0.00002 2.04798 R22 2.63101 -0.00000 0.00000 0.00000 0.00000 2.63101 R23 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R24 2.61758 0.00000 0.00000 -0.00000 -0.00000 2.61758 R25 2.04343 -0.00000 0.00000 -0.00000 -0.00000 2.04343 R26 2.62364 0.00001 0.00000 0.00003 0.00003 2.62367 R27 3.63262 -0.00000 0.00000 -0.00002 -0.00002 3.63261 R28 2.04005 -0.00000 0.00000 -0.00001 -0.00001 2.04004 R29 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R30 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R31 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R32 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R33 2.62932 -0.00000 0.00000 -0.00000 -0.00000 2.62932 R34 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R35 2.62648 -0.00000 0.00000 -0.00000 -0.00000 2.62648 R36 2.04745 -0.00000 0.00000 -0.00000 -0.00000 2.04745 R37 2.63167 0.00000 0.00000 -0.00000 -0.00000 2.63167 R38 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R39 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R40 2.64179 0.00000 0.00000 0.00000 0.00000 2.64179 R41 2.64577 0.00000 0.00000 -0.00000 -0.00000 2.64577 R42 2.63554 -0.00000 0.00000 -0.00001 -0.00001 2.63553 R43 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R44 2.62385 0.00000 0.00000 0.00000 0.00000 2.62385 R45 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R46 2.63064 -0.00000 0.00000 -0.00000 -0.00000 2.63064 R47 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R48 2.62512 0.00000 0.00000 0.00000 0.00000 2.62512 R49 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R50 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R51 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R52 2.64682 0.00000 0.00000 0.00000 0.00000 2.64683 R53 2.63117 0.00000 0.00000 0.00000 0.00000 2.63118 R54 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 R55 2.62422 -0.00000 0.00000 -0.00000 -0.00000 2.62422 R56 2.04772 -0.00000 0.00000 0.00000 0.00000 2.04772 R57 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R58 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R59 2.62487 0.00000 0.00000 -0.00000 -0.00000 2.62487 R60 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R61 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 A1 1.29813 -0.00000 0.00000 -0.00000 -0.00000 1.29813 A2 2.04928 -0.00000 0.00000 -0.00008 -0.00008 2.04920 A3 1.53592 0.00000 0.00000 0.00001 0.00001 1.53593 A4 2.27111 -0.00000 0.00000 0.00008 0.00008 2.27118 A5 1.69873 -0.00000 0.00000 -0.00000 -0.00000 1.69872 A6 2.82824 0.00000 0.00000 -0.00000 -0.00000 2.82824 A7 1.64662 -0.00000 0.00000 -0.00001 -0.00001 1.64661 A8 1.63701 -0.00000 0.00000 0.00003 0.00003 1.63704 A9 1.95670 0.00000 0.00000 -0.00000 -0.00000 1.95670 A10 1.64871 0.00000 0.00000 -0.00001 -0.00001 1.64870 A11 1.78020 0.00000 0.00000 0.00001 0.00001 1.78021 A12 1.69412 0.00000 0.00000 0.00001 0.00001 1.69413 A13 1.88964 0.00000 0.00000 0.00000 0.00000 1.88965 A14 1.92036 -0.00000 0.00000 -0.00003 -0.00003 1.92032 A15 2.03778 0.00000 0.00000 0.00002 0.00002 2.03781 A16 1.98801 -0.00000 0.00000 0.00003 0.00003 1.98803 A17 1.91762 0.00000 0.00000 -0.00003 -0.00003 1.91759 A18 1.50885 -0.00000 0.00000 -0.00002 -0.00002 1.50884 A19 2.14913 0.00000 0.00000 -0.00001 -0.00001 2.14912 A20 1.88628 -0.00000 0.00000 -0.00000 -0.00000 1.88628 A21 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A22 1.90913 0.00000 0.00000 0.00001 0.00001 1.90914 A23 1.90200 -0.00000 0.00000 0.00001 0.00001 1.90201 A24 1.94193 0.00000 0.00000 0.00001 0.00001 1.94194 A25 1.97291 0.00000 0.00000 0.00000 0.00000 1.97291 A26 1.93713 0.00000 0.00000 0.00000 0.00000 1.93713 A27 1.87839 -0.00000 0.00000 -0.00001 -0.00001 1.87838 A28 1.86156 -0.00000 0.00000 -0.00000 -0.00000 1.86156 A29 1.86654 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.08931 A105 2.11433 0.00000 0.00000 0.00000 0.00000 2.11433 A106 2.09982 -0.00000 0.00000 -0.00000 -0.00000 2.09982 A107 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 D1 -0.04142 -0.00000 0.00000 0.00005 0.00005 -0.04137 D2 1.53357 -0.00000 0.00000 0.00006 0.00006 1.53363 D3 -3.12231 -0.00000 0.00000 0.00010 0.00010 -3.12221 D4 -1.47901 0.00000 0.00000 0.00010 0.00010 -1.47891 D5 0.03840 0.00000 0.00000 -0.00004 -0.00004 0.03836 D6 2.17341 -0.00000 0.00000 -0.00006 -0.00006 2.17335 D7 -1.86825 0.00000 0.00000 -0.00005 -0.00005 -1.86830 D8 -1.99476 0.00000 0.00000 0.00004 0.00004 -1.99472 D9 0.14025 0.00000 0.00000 0.00002 0.00002 0.14027 D10 2.38178 0.00000 0.00000 0.00003 0.00003 2.38180 D11 0.23638 0.00000 0.00000 0.00013 0.00013 0.23651 D12 2.37139 -0.00000 0.00000 0.00012 0.00012 2.37151 D13 -1.67027 0.00000 0.00000 0.00013 0.00013 -1.67015 D14 2.31660 -0.00000 0.00000 0.00004 0.00004 2.31664 D15 -1.83158 -0.00000 0.00000 0.00003 0.00003 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0.00000 0.00007 0.00007 -0.17753 D53 -1.06966 0.00000 0.00000 0.00006 0.00006 -1.06960 D54 1.02216 0.00000 0.00000 0.00008 0.00008 1.02224 D55 3.13077 0.00000 0.00000 0.00008 0.00008 3.13085 D56 -2.95724 -0.00000 0.00000 0.00003 0.00003 -2.95720 D57 -0.86542 0.00000 0.00000 0.00006 0.00006 -0.86536 D58 1.24320 0.00000 0.00000 0.00006 0.00006 1.24326 D59 1.02798 -0.00000 0.00000 0.00000 0.00000 1.02798 D60 3.11980 -0.00000 0.00000 0.00003 0.00003 3.11983 D61 -1.05477 -0.00000 0.00000 0.00003 0.00003 -1.05474 D62 -2.95587 0.00000 0.00000 0.00055 0.00055 -2.95532 D63 0.20516 0.00000 0.00000 0.00064 0.00064 0.20581 D64 -1.07536 0.00000 0.00000 0.00056 0.00056 -1.07480 D65 2.08567 -0.00000 0.00000 0.00065 0.00065 2.08632 D66 1.24841 0.00000 0.00000 0.00059 0.00059 1.24900 D67 -1.87374 0.00000 0.00000 0.00067 0.00067 -1.87307 D68 -2.94547 0.00000 0.00000 0.00006 0.00006 -2.94541 D69 -0.82951 0.00000 0.00000 0.00006 0.00006 -0.82946 D70 1.26764 0.00000 0.00000 0.00005 0.00005 1.26769 D71 -1.09753 -0.00000 0.00000 0.00003 0.00003 -1.09750 D72 1.01843 -0.00000 0.00000 0.00003 0.00003 1.01845 D73 3.11558 -0.00000 0.00000 0.00002 0.00002 3.11560 D74 1.10287 0.00000 0.00000 0.00006 0.00006 1.10293 D75 -3.06436 0.00000 0.00000 0.00006 0.00006 -3.06430 D76 -0.96720 0.00000 0.00000 0.00005 0.00005 -0.96715 D77 -3.12475 0.00000 0.00000 0.00009 0.00009 -3.12466 D78 0.02469 -0.00000 0.00000 0.00007 0.00007 0.02476 D79 -0.00212 0.00000 0.00000 0.00001 0.00001 -0.00211 D80 -3.13586 0.00000 0.00000 -0.00001 -0.00001 -3.13587 D81 3.12480 -0.00000 0.00000 -0.00008 -0.00008 3.12472 D82 -0.02256 0.00000 0.00000 -0.00009 -0.00009 -0.02266 D83 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D84 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D85 0.00087 -0.00000 0.00000 -0.00001 -0.00001 0.00086 D86 -3.13707 0.00000 0.00000 0.00001 0.00001 -3.13706 D87 3.13466 0.00000 0.00000 0.00001 0.00001 3.13467 D88 -0.00328 0.00000 0.00000 0.00003 0.00003 -0.00325 D89 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D90 -3.13914 0.00000 0.00000 0.00006 0.00006 -3.13908 D91 3.13804 -0.00000 0.00000 -0.00002 -0.00002 3.13801 D92 -0.00117 0.00000 0.00000 0.00003 0.00003 -0.00114 D93 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D94 -3.14072 0.00000 0.00000 0.00001 0.00001 -3.14071 D95 3.13949 -0.00000 0.00000 -0.00005 -0.00005 3.13944 D96 -0.00151 -0.00000 0.00000 -0.00005 -0.00005 -0.00156 D97 -0.00155 -0.00000 0.00000 -0.00001 -0.00001 -0.00156 D98 -3.13733 -0.00000 0.00000 -0.00000 -0.00000 -3.13733 D99 3.13945 0.00000 0.00000 -0.00001 -0.00001 3.13944 D100 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D101 -3.10289 0.00000 0.00000 -0.00001 -0.00001 -3.10290 D102 0.05663 -0.00000 0.00000 -0.00001 -0.00001 0.05662 D103 0.01302 0.00000 0.00000 -0.00000 -0.00000 0.01301 D104 -3.11065 -0.00000 0.00000 -0.00001 -0.00001 -3.11065 D105 3.11301 0.00000 0.00000 0.00001 0.00001 3.11302 D106 -0.05037 -0.00000 0.00000 0.00001 0.00001 -0.05036 D107 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D108 3.11902 -0.00000 0.00000 -0.00000 -0.00000 3.11902 D109 -0.01292 -0.00000 0.00000 0.00000 0.00000 -0.01292 D110 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14071 D111 3.11080 -0.00000 0.00000 0.00001 0.00001 3.11080 D112 -0.01876 0.00000 0.00000 0.00001 0.00001 -0.01876 D113 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D114 -3.13329 0.00000 0.00000 -0.00000 -0.00000 -3.13330 D115 3.12990 -0.00000 0.00000 -0.00000 -0.00000 3.12990 D116 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D117 0.01178 0.00000 0.00000 -0.00000 -0.00000 0.01178 D118 -3.12718 0.00000 0.00000 -0.00000 -0.00000 -3.12719 D119 -3.13771 0.00000 0.00000 -0.00000 -0.00000 -3.13771 D120 0.00650 0.00000 0.00000 -0.00000 -0.00000 0.00650 D121 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01162 D122 -3.13178 0.00000 0.00000 0.00001 0.00001 -3.13178 D123 3.12736 -0.00000 0.00000 0.00000 0.00000 3.12737 D124 0.00720 0.00000 0.00000 0.00000 0.00000 0.00721 D125 3.12401 -0.00000 0.00000 -0.00004 -0.00004 3.12396 D126 -0.02388 0.00000 0.00000 -0.00003 -0.00003 -0.02392 D127 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D128 3.13532 0.00000 0.00000 0.00002 0.00002 3.13533 D129 -3.12602 0.00000 0.00000 0.00004 0.00004 -3.12598 D130 0.01555 0.00000 0.00000 0.00004 0.00004 0.01559 D131 -0.00080 0.00000 0.00000 -0.00001 -0.00001 -0.00081 D132 3.14077 -0.00000 0.00000 -0.00001 -0.00001 3.14076 D133 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D134 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D135 -3.13464 -0.00000 0.00000 -0.00001 -0.00001 -3.13465 D136 0.00528 -0.00000 0.00000 -0.00001 -0.00001 0.00527 D137 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D138 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D139 -3.14056 -0.00000 0.00000 -0.00001 -0.00001 -3.14056 D140 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D141 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D142 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D143 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D144 0.00022 -0.00000 0.00000 -0.00001 -0.00001 0.00021 D145 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D146 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D147 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D148 0.00232 0.00000 0.00000 0.00001 0.00001 0.00233 D149 3.06108 0.00000 0.00000 0.00001 0.00001 3.06109 D150 -0.07993 0.00000 0.00000 0.00001 0.00001 -0.07991 D151 0.01189 0.00000 0.00000 0.00001 0.00001 0.01190 D152 -3.12911 0.00000 0.00000 0.00001 0.00001 -3.12910 D153 -3.09496 -0.00000 0.00000 -0.00001 -0.00001 -3.09497 D154 0.03829 -0.00000 0.00000 -0.00001 -0.00001 0.03828 D155 -0.04522 -0.00000 0.00000 -0.00001 -0.00001 -0.04523 D156 3.08803 -0.00000 0.00000 -0.00000 -0.00000 3.08803 D157 0.02336 -0.00000 0.00000 -0.00000 -0.00000 0.02335 D158 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D159 -3.11882 -0.00000 0.00000 -0.00000 -0.00000 -3.11883 D160 0.01559 -0.00000 0.00000 -0.00000 -0.00000 0.01559 D161 -0.02576 -0.00000 0.00000 -0.00000 -0.00000 -0.02576 D162 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D163 3.12307 -0.00000 0.00000 -0.00000 -0.00000 3.12306 D164 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D165 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00720 D166 -3.13179 0.00000 0.00000 0.00000 0.00000 -3.13179 D167 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D168 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D169 0.04341 0.00000 0.00000 0.00000 0.00000 0.04341 D170 -3.08998 0.00000 0.00000 0.00000 0.00000 -3.08998 D171 -3.11510 0.00000 0.00000 0.00001 0.00001 -3.11510 D172 0.03469 0.00000 0.00000 0.00000 0.00000 0.03469 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002850 0.001800 NO RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-3.166384D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6897 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0028 -DE/DX = 0.0 ! ! R3 R(1,25) 1.8556 -DE/DX = 0.0 ! ! R4 R(1,36) 1.9229 -DE/DX = 0.0 ! ! R5 R(1,47) 1.8748 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4565 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,14) 1.5245 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5222 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0902 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0924 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0915 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0898 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0914 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3976 -DE/DX = 0.0 ! ! R19 R(14,19) 1.3937 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3882 -DE/DX = 0.0 ! ! R21 R(15,24) 1.0837 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3923 -DE/DX = 0.0 ! ! R23 R(16,23) 1.0836 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3852 -DE/DX = 0.0 ! ! R25 R(17,22) 1.0813 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3884 -DE/DX = 0.0 ! ! R27 R(18,21) 1.9223 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0795 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3978 -DE/DX = 0.0 ! ! R30 R(25,30) 1.395 -DE/DX = 0.0 ! ! R31 R(26,27) 1.39 -DE/DX = 0.0 ! ! R32 R(26,35) 1.0838 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3914 -DE/DX = 0.0 ! ! R34 R(27,34) 1.0838 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3899 -DE/DX = 0.0 ! ! R36 R(28,33) 1.0835 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3926 -DE/DX = 0.0 ! ! R38 R(29,32) 1.0839 -DE/DX = 0.0 ! ! R39 R(30,31) 1.0819 -DE/DX = 0.0 ! ! R40 R(36,37) 1.398 -DE/DX = 0.0 ! ! R41 R(36,41) 1.4001 -DE/DX = 0.0 ! ! R42 R(37,38) 1.3947 -DE/DX = 0.0 ! ! R43 R(37,46) 1.0795 -DE/DX = 0.0 ! ! R44 R(38,39) 1.3885 -DE/DX = 0.0 ! ! R45 R(38,45) 1.0842 -DE/DX = 0.0 ! ! R46 R(39,40) 1.3921 -DE/DX = 0.0 ! ! R47 R(39,44) 1.0838 -DE/DX = 0.0 ! ! R48 R(40,41) 1.3892 -DE/DX = 0.0 ! ! R49 R(40,43) 1.0841 -DE/DX = 0.0 ! ! R50 R(41,42) 1.0838 -DE/DX = 0.0 ! ! R51 R(47,48) 1.397 -DE/DX = 0.0 ! ! R52 R(47,52) 1.4006 -DE/DX = 0.0 ! ! R53 R(48,49) 1.3924 -DE/DX = 0.0 ! ! R54 R(48,57) 1.0811 -DE/DX = 0.0 ! ! R55 R(49,50) 1.3887 -DE/DX = 0.0 ! ! R56 R(49,56) 1.0836 -DE/DX = 0.0 ! ! R57 R(50,51) 1.3919 -DE/DX = 0.0 ! ! R58 R(50,55) 1.0836 -DE/DX = 0.0 ! ! R59 R(51,52) 1.389 -DE/DX = 0.0 ! ! R60 R(51,54) 1.0838 -DE/DX = 0.0 ! ! R61 R(52,53) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,4) 74.3771 -DE/DX = 0.0 ! ! A2 A(2,1,25) 117.4106 -DE/DX = 0.0 ! ! A3 A(2,1,36) 88.0021 -DE/DX = 0.0 ! ! A4 A(2,1,47) 130.1292 -DE/DX = 0.0 ! ! A5 A(4,1,25) 97.3297 -DE/DX = 0.0 ! ! A6 A(4,1,36) 162.0461 -DE/DX = 0.0 ! ! A7 A(4,1,47) 94.3436 -DE/DX = 0.0 ! ! A8 A(25,1,36) 93.7952 -DE/DX = 0.0 ! ! A9 A(25,1,47) 112.1107 -DE/DX = 0.0 ! ! A10 A(36,1,47) 94.4633 -DE/DX = 0.0 ! ! A11 A(1,2,3) 101.9987 -DE/DX = 0.0 ! ! A12 A(2,3,4) 97.0663 -DE/DX = 0.0 ! ! A13 A(2,3,10) 108.2688 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.0264 -DE/DX = 0.0 ! ! A15 A(4,3,10) 116.7576 -DE/DX = 0.0 ! ! A16 A(4,3,14) 113.9059 -DE/DX = 0.0 ! ! A17 A(10,3,14) 109.8699 -DE/DX = 0.0 ! ! A18 A(1,4,3) 86.45 -DE/DX = 0.0 ! ! A19 A(1,4,5) 123.1356 -DE/DX = 0.0 ! ! A20 A(1,4,9) 108.076 -DE/DX = 0.0 ! ! A21 A(3,4,5) 118.7355 -DE/DX = 0.0 ! ! A22 A(3,4,9) 109.3857 -DE/DX = 0.0 ! ! A23 A(5,4,9) 108.9772 -DE/DX = 0.0 ! ! A24 A(4,5,6) 111.2649 -DE/DX = 0.0 ! ! A25 A(4,5,7) 113.0397 -DE/DX = 0.0 ! ! A26 A(4,5,8) 110.9895 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.6232 -DE/DX = 0.0 ! ! A28 A(6,5,8) 106.6593 -DE/DX = 0.0 ! ! A29 A(7,5,8) 106.9447 -DE/DX = 0.0 ! ! A30 A(3,10,11) 109.564 -DE/DX = 0.0 ! ! A31 A(3,10,12) 111.0301 -DE/DX = 0.0 ! ! A32 A(3,10,13) 111.1037 -DE/DX = 0.0 ! ! A33 A(11,10,12) 108.5203 -DE/DX = 0.0 ! ! A34 A(11,10,13) 108.0625 -DE/DX = 0.0 ! ! A35 A(12,10,13) 108.4734 -DE/DX = 0.0 ! ! A36 A(3,14,15) 119.9269 -DE/DX = 0.0 ! ! A37 A(3,14,19) 121.2801 -DE/DX = 0.0 ! ! A38 A(15,14,19) 118.7838 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.725 -DE/DX = 0.0 ! ! A40 A(14,15,24) 119.9513 -DE/DX = 0.0 ! ! A41 A(16,15,24) 119.3221 -DE/DX = 0.0 ! ! A42 A(15,16,17) 120.6256 -DE/DX = 0.0 ! ! A43 A(15,16,23) 119.9804 -DE/DX = 0.0 ! ! A44 A(17,16,23) 119.3937 -DE/DX = 0.0 ! ! A45 A(16,17,18) 118.2453 -DE/DX = 0.0 ! ! A46 A(16,17,22) 120.9541 -DE/DX = 0.0 ! ! A47 A(18,17,22) 120.8004 -DE/DX = 0.0 ! ! A48 A(17,18,19) 121.8968 -DE/DX = 0.0 ! ! A49 A(17,18,21) 119.1592 -DE/DX = 0.0 ! ! A50 A(19,18,21) 118.944 -DE/DX = 0.0 ! ! A51 A(14,19,18) 119.7233 -DE/DX = 0.0 ! ! A52 A(14,19,20) 119.7612 -DE/DX = 0.0 ! ! A53 A(18,19,20) 120.5146 -DE/DX = 0.0 ! ! A54 A(1,25,26) 116.8457 -DE/DX = 0.0 ! ! A55 A(1,25,30) 124.4572 -DE/DX = 0.0 ! ! A56 A(26,25,30) 118.6792 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.7543 -DE/DX = 0.0 ! ! A58 A(25,26,35) 119.7745 -DE/DX = 0.0 ! ! A59 A(27,26,35) 119.4633 -DE/DX = 0.0 ! ! A60 A(26,27,28) 120.1781 -DE/DX = 0.0 ! ! A61 A(26,27,34) 119.6676 -DE/DX = 0.0 ! ! A62 A(28,27,34) 120.1506 -DE/DX = 0.0 ! ! A63 A(27,28,29) 119.4653 -DE/DX = 0.0 ! ! A64 A(27,28,33) 120.2685 -DE/DX = 0.0 ! ! A65 A(29,28,33) 120.2646 -DE/DX = 0.0 ! ! A66 A(28,29,30) 120.3648 -DE/DX = 0.0 ! ! A67 A(28,29,32) 120.099 -DE/DX = 0.0 ! ! A68 A(30,29,32) 119.536 -DE/DX = 0.0 ! ! A69 A(25,30,29) 120.5506 -DE/DX = 0.0 ! ! A70 A(25,30,31) 120.5379 -DE/DX = 0.0 ! ! A71 A(29,30,31) 118.9 -DE/DX = 0.0 ! ! A72 A(1,36,37) 124.7216 -DE/DX = 0.0 ! ! A73 A(1,36,41) 117.8975 -DE/DX = 0.0 ! ! A74 A(37,36,41) 117.3735 -DE/DX = 0.0 ! ! A75 A(36,37,38) 121.2521 -DE/DX = 0.0 ! ! A76 A(36,37,46) 119.7489 -DE/DX = 0.0 ! ! A77 A(38,37,46) 118.9981 -DE/DX = 0.0 ! ! A78 A(37,38,39) 120.4019 -DE/DX = 0.0 ! ! A79 A(37,38,45) 119.4835 -DE/DX = 0.0 ! ! A80 A(39,38,45) 120.1145 -DE/DX = 0.0 ! ! A81 A(38,39,40) 119.1929 -DE/DX = 0.0 ! ! A82 A(38,39,44) 120.4451 -DE/DX = 0.0 ! ! A83 A(40,39,44) 120.3619 -DE/DX = 0.0 ! ! A84 A(39,40,41) 120.0876 -DE/DX = 0.0 ! ! A85 A(39,40,43) 120.1568 -DE/DX = 0.0 ! ! A86 A(41,40,43) 119.7555 -DE/DX = 0.0 ! ! A87 A(36,41,40) 121.6919 -DE/DX = 0.0 ! ! A88 A(36,41,42) 119.9056 -DE/DX = 0.0 ! ! A89 A(40,41,42) 118.4026 -DE/DX = 0.0 ! ! A90 A(1,47,48) 121.1901 -DE/DX = 0.0 ! ! A91 A(1,47,52) 120.6119 -DE/DX = 0.0 ! ! A92 A(48,47,52) 117.9832 -DE/DX = 0.0 ! ! A93 A(47,48,49) 120.9648 -DE/DX = 0.0 ! ! A94 A(47,48,57) 120.0231 -DE/DX = 0.0 ! ! A95 A(49,48,57) 119.012 -DE/DX = 0.0 ! ! A96 A(48,49,50) 120.3122 -DE/DX = 0.0 ! ! A97 A(48,49,56) 119.5014 -DE/DX = 0.0 ! ! A98 A(50,49,56) 120.1851 -DE/DX = 0.0 ! ! A99 A(49,50,51) 119.4232 -DE/DX = 0.0 ! ! A100 A(49,50,55) 120.3424 -DE/DX = 0.0 ! ! A101 A(51,50,55) 120.2315 -DE/DX = 0.0 ! ! A102 A(50,51,52) 120.1107 -DE/DX = 0.0 ! ! A103 A(50,51,54) 120.1735 -DE/DX = 0.0 ! ! A104 A(52,51,54) 119.7086 -DE/DX = 0.0 ! ! A105 A(47,52,51) 121.1424 -DE/DX = 0.0 ! ! A106 A(47,52,53) 120.3109 -DE/DX = 0.0 ! ! A107 A(51,52,53) 118.545 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -2.3705 -DE/DX = 0.0 ! ! D2 D(25,1,2,3) 87.8707 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) -178.8894 -DE/DX = 0.0 ! ! D4 D(47,1,2,3) -84.7354 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 2.1976 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 124.5238 -DE/DX = 0.0 ! ! D7 D(2,1,4,9) -107.0457 -DE/DX = 0.0 ! ! D8 D(25,1,4,3) -114.2893 -DE/DX = 0.0 ! ! D9 D(25,1,4,5) 8.0369 -DE/DX = 0.0 ! ! D10 D(25,1,4,9) 136.4674 -DE/DX = 0.0 ! ! D11 D(36,1,4,3) 13.5511 -DE/DX = 0.0 ! ! D12 D(36,1,4,5) 135.8773 -DE/DX = 0.0 ! ! D13 D(36,1,4,9) -95.6923 -DE/DX = 0.0 ! ! D14 D(47,1,4,3) 132.7337 -DE/DX = 0.0 ! ! D15 D(47,1,4,5) -104.9401 -DE/DX = 0.0 ! ! D16 D(47,1,4,9) 23.4903 -DE/DX = 0.0 ! ! D17 D(2,1,25,26) 20.0091 -DE/DX = 0.0 ! ! D18 D(2,1,25,30) -158.4255 -DE/DX = 0.0 ! ! D19 D(4,1,25,26) 96.1723 -DE/DX = 0.0 ! ! D20 D(4,1,25,30) -82.2623 -DE/DX = 0.0 ! ! D21 D(36,1,25,26) -69.7068 -DE/DX = 0.0 ! ! D22 D(36,1,25,30) 111.8586 -DE/DX = 0.0 ! ! D23 D(47,1,25,26) -166.0875 -DE/DX = 0.0 ! ! D24 D(47,1,25,30) 15.4779 -DE/DX = 0.0 ! ! D25 D(2,1,36,37) 14.5553 -DE/DX = 0.0 ! ! D26 D(2,1,36,41) -166.4611 -DE/DX = 0.0 ! ! D27 D(4,1,36,37) 3.6198 -DE/DX = 0.0 ! ! D28 D(4,1,36,41) -177.3966 -DE/DX = 0.0 ! ! D29 D(25,1,36,37) 131.9 -DE/DX = 0.0 ! ! D30 D(25,1,36,41) -49.1165 -DE/DX = 0.0 ! ! D31 D(47,1,36,37) -115.5463 -DE/DX = 0.0 ! ! D32 D(47,1,36,41) 63.4373 -DE/DX = 0.0 ! ! D33 D(2,1,47,48) -58.2895 -DE/DX = 0.0 ! ! D34 D(2,1,47,52) 116.2775 -DE/DX = 0.0 ! ! D35 D(4,1,47,48) -131.479 -DE/DX = 0.0 ! ! D36 D(4,1,47,52) 43.0881 -DE/DX = 0.0 ! ! D37 D(25,1,47,48) 128.7936 -DE/DX = 0.0 ! ! D38 D(25,1,47,52) -56.6393 -DE/DX = 0.0 ! ! D39 D(36,1,47,48) 32.8601 -DE/DX = 0.0 ! ! D40 D(36,1,47,52) -152.5729 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) 2.9929 -DE/DX = 0.0 ! ! D42 D(1,2,3,10) -118.2498 -DE/DX = 0.0 ! ! D43 D(1,2,3,14) 121.6652 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) -2.4743 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -128.6723 -DE/DX = 0.0 ! ! D46 D(2,3,4,9) 105.4481 -DE/DX = 0.0 ! ! D47 D(10,3,4,1) 112.1242 -DE/DX = 0.0 ! ! D48 D(10,3,4,5) -14.0738 -DE/DX = 0.0 ! ! D49 D(10,3,4,9) -139.9535 -DE/DX = 0.0 ! ! D50 D(14,3,4,1) -118.0943 -DE/DX = 0.0 ! ! D51 D(14,3,4,5) 115.7076 -DE/DX = 0.0 ! ! D52 D(14,3,4,9) -10.172 -DE/DX = 0.0 ! ! D53 D(2,3,10,11) -61.2837 -DE/DX = 0.0 ! ! D54 D(2,3,10,12) 58.5701 -DE/DX = 0.0 ! ! D55 D(2,3,10,13) 179.3848 -DE/DX = 0.0 ! ! D56 D(4,3,10,11) -169.4352 -DE/DX = 0.0 ! ! D57 D(4,3,10,12) -49.5814 -DE/DX = 0.0 ! ! D58 D(4,3,10,13) 71.2333 -DE/DX = 0.0 ! ! D59 D(14,3,10,11) 58.8991 -DE/DX = 0.0 ! ! D60 D(14,3,10,12) 178.753 -DE/DX = 0.0 ! ! D61 D(14,3,10,13) -60.4324 -DE/DX = 0.0 ! ! D62 D(2,3,14,15) -169.3271 -DE/DX = 0.0 ! ! D63 D(2,3,14,19) 11.7918 -DE/DX = 0.0 ! ! D64 D(4,3,14,15) -61.5817 -DE/DX = 0.0 ! ! D65 D(4,3,14,19) 119.5371 -DE/DX = 0.0 ! ! D66 D(10,3,14,15) 71.5623 -DE/DX = 0.0 ! ! D67 D(10,3,14,19) -107.3189 -DE/DX = 0.0 ! ! D68 D(1,4,5,6) -168.7595 -DE/DX = 0.0 ! ! D69 D(1,4,5,7) -47.5244 -DE/DX = 0.0 ! ! D70 D(1,4,5,8) 72.6335 -DE/DX = 0.0 ! ! D71 D(3,4,5,6) -62.882 -DE/DX = 0.0 ! ! D72 D(3,4,5,7) 58.353 -DE/DX = 0.0 ! ! D73 D(3,4,5,8) 178.511 -DE/DX = 0.0 ! ! D74 D(9,4,5,6) 63.1933 -DE/DX = 0.0 ! ! D75 D(9,4,5,7) -175.5716 -DE/DX = 0.0 ! ! D76 D(9,4,5,8) -55.4136 -DE/DX = 0.0 ! ! D77 D(3,14,15,16) -179.0299 -DE/DX = 0.0 ! ! D78 D(3,14,15,24) 1.4188 -DE/DX = 0.0 ! ! D79 D(19,14,15,16) -0.1209 -DE/DX = 0.0 ! ! D80 D(19,14,15,24) -179.6722 -DE/DX = 0.0 ! ! D81 D(3,14,19,18) 179.033 -DE/DX = 0.0 ! ! D82 D(3,14,19,20) -1.2981 -DE/DX = 0.0 ! ! D83 D(15,14,19,18) 0.1394 -DE/DX = 0.0 ! ! D84 D(15,14,19,20) 179.8083 -DE/DX = 0.0 ! ! D85 D(14,15,16,17) 0.0494 -DE/DX = 0.0 ! ! D86 D(14,15,16,23) -179.7403 -DE/DX = 0.0 ! ! D87 D(24,15,16,17) 179.6035 -DE/DX = 0.0 ! ! D88 D(24,15,16,23) -0.1862 -DE/DX = 0.0 ! ! D89 D(15,16,17,18) 0.0041 -DE/DX = 0.0 ! ! D90 D(15,16,17,22) -179.8561 -DE/DX = 0.0 ! ! D91 D(23,16,17,18) 179.795 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0652 -DE/DX = 0.0 ! ! D93 D(16,17,18,19) 0.0162 -DE/DX = 0.0 ! ! D94 D(16,17,18,21) -179.9496 -DE/DX = 0.0 ! ! D95 D(22,17,18,19) 179.8766 -DE/DX = 0.0 ! ! D96 D(22,17,18,21) -0.0891 -DE/DX = 0.0 ! ! D97 D(17,18,19,14) -0.0894 -DE/DX = 0.0 ! ! D98 D(17,18,19,20) -179.7558 -DE/DX = 0.0 ! ! D99 D(21,18,19,14) 179.8764 -DE/DX = 0.0 ! ! D100 D(21,18,19,20) 0.21 -DE/DX = 0.0 ! ! D101 D(1,25,26,27) -177.783 -DE/DX = 0.0 ! ! D102 D(1,25,26,35) 3.244 -DE/DX = 0.0 ! ! D103 D(30,25,26,27) 0.7457 -DE/DX = 0.0 ! ! D104 D(30,25,26,35) -178.2273 -DE/DX = 0.0 ! ! D105 D(1,25,30,29) 178.3627 -DE/DX = 0.0 ! ! D106 D(1,25,30,31) -2.8855 -DE/DX = 0.0 ! ! D107 D(26,25,30,29) -0.0452 -DE/DX = 0.0 ! ! D108 D(26,25,30,31) 178.7066 -DE/DX = 0.0 ! ! D109 D(25,26,27,28) -0.7402 -DE/DX = 0.0 ! ! D110 D(25,26,27,34) 179.9491 -DE/DX = 0.0 ! ! D111 D(35,26,27,28) 178.236 -DE/DX = 0.0 ! ! D112 D(35,26,27,34) -1.0747 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 0.0226 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -179.5246 -DE/DX = 0.0 ! ! D115 D(34,27,28,29) 179.3299 -DE/DX = 0.0 ! ! D116 D(34,27,28,33) -0.2173 -DE/DX = 0.0 ! ! D117 D(27,28,29,30) 0.675 -DE/DX = 0.0 ! ! D118 D(27,28,29,32) -179.1746 -DE/DX = 0.0 ! ! D119 D(33,28,29,30) -179.7778 -DE/DX = 0.0 ! ! D120 D(33,28,29,32) 0.3726 -DE/DX = 0.0 ! ! D121 D(28,29,30,25) -0.6656 -DE/DX = 0.0 ! ! D122 D(28,29,30,31) -179.4376 -DE/DX = 0.0 ! ! D123 D(32,29,30,25) 179.1849 -DE/DX = 0.0 ! ! D124 D(32,29,30,31) 0.4128 -DE/DX = 0.0 ! ! D125 D(1,36,37,38) 178.9898 -DE/DX = 0.0 ! ! D126 D(1,36,37,46) -1.3703 -DE/DX = 0.0 ! ! D127 D(41,36,37,38) 0.0014 -DE/DX = 0.0 ! ! D128 D(41,36,37,46) 179.6413 -DE/DX = 0.0 ! ! D129 D(1,36,41,40) -179.1056 -DE/DX = 0.0 ! ! D130 D(1,36,41,42) 0.8933 -DE/DX = 0.0 ! ! D131 D(37,36,41,40) -0.0464 -DE/DX = 0.0 ! ! D132 D(37,36,41,42) 179.9525 -DE/DX = 0.0 ! ! D133 D(36,37,38,39) 0.0402 -DE/DX = 0.0 ! ! D134 D(36,37,38,45) 179.9447 -DE/DX = 0.0 ! ! D135 D(46,37,38,39) -179.6024 -DE/DX = 0.0 ! ! D136 D(46,37,38,45) 0.3021 -DE/DX = 0.0 ! ! D137 D(37,38,39,40) -0.0369 -DE/DX = 0.0 ! ! D138 D(37,38,39,44) 179.8606 -DE/DX = 0.0 ! ! D139 D(45,38,39,40) -179.9409 -DE/DX = 0.0 ! ! D140 D(45,38,39,44) -0.0433 -DE/DX = 0.0 ! ! D141 D(38,39,40,41) -0.0073 -DE/DX = 0.0 ! ! D142 D(38,39,40,43) 179.9099 -DE/DX = 0.0 ! ! D143 D(44,39,40,41) -179.905 -DE/DX = 0.0 ! ! D144 D(44,39,40,43) 0.0122 -DE/DX = 0.0 ! ! D145 D(39,40,41,36) 0.0501 -DE/DX = 0.0 ! ! D146 D(39,40,41,42) -179.9489 -DE/DX = 0.0 ! ! D147 D(43,40,41,36) -179.8674 -DE/DX = 0.0 ! ! D148 D(43,40,41,42) 0.1336 -DE/DX = 0.0 ! ! D149 D(1,47,48,49) 175.3873 -DE/DX = 0.0 ! ! D150 D(1,47,48,57) -4.5787 -DE/DX = 0.0 ! ! D151 D(52,47,48,49) 0.6818 -DE/DX = 0.0 ! ! D152 D(52,47,48,57) -179.2842 -DE/DX = 0.0 ! ! D153 D(1,47,52,51) -177.3287 -DE/DX = 0.0 ! ! D154 D(1,47,52,53) 2.1936 -DE/DX = 0.0 ! ! D155 D(48,47,52,51) -2.5912 -DE/DX = 0.0 ! ! D156 D(48,47,52,53) 176.9311 -DE/DX = 0.0 ! ! D157 D(47,48,49,50) 1.3381 -DE/DX = 0.0 ! ! D158 D(47,48,49,56) -179.0733 -DE/DX = 0.0 ! ! D159 D(57,48,49,50) -178.6956 -DE/DX = 0.0 ! ! D160 D(57,48,49,56) 0.893 -DE/DX = 0.0 ! ! D161 D(48,49,50,51) -1.4759 -DE/DX = 0.0 ! ! D162 D(48,49,50,55) 179.1416 -DE/DX = 0.0 ! ! D163 D(56,49,50,51) 178.9384 -DE/DX = 0.0 ! ! D164 D(56,49,50,55) -0.4442 -DE/DX = 0.0 ! ! D165 D(49,50,51,52) -0.4124 -DE/DX = 0.0 ! ! D166 D(49,50,51,54) -179.4386 -DE/DX = 0.0 ! ! D167 D(55,50,51,52) 178.9709 -DE/DX = 0.0 ! ! D168 D(55,50,51,54) -0.0553 -DE/DX = 0.0 ! ! D169 D(50,51,52,47) 2.4875 -DE/DX = 0.0 ! ! D170 D(50,51,52,53) -177.043 -DE/DX = 0.0 ! ! D171 D(54,51,52,47) -178.4818 -DE/DX = 0.0 ! ! D172 D(54,51,52,53) 1.9877 -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 0.144386D+01 0.366993D+01 0.122416D+02 x 0.862762D+00 0.219292D+01 0.731480D+01 y -0.545933D+00 -0.138762D+01 -0.462861D+01 z -0.102095D+01 -0.259499D+01 -0.865596D+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 0.375052D+03 0.555770D+02 0.618378D+02 aniso 0.750614D+02 0.111229D+02 0.123759D+02 xx 0.374567D+03 0.555050D+02 0.617577D+02 yx -0.955482D+01 -0.141588D+01 -0.157538D+01 yy 0.386412D+03 0.572604D+02 0.637107D+02 zx -0.110211D+02 -0.163316D+01 -0.181713D+01 zy 0.392625D+02 0.581810D+01 0.647351D+01 zz 0.364178D+03 0.539656D+02 0.600448D+02 ---------------------------------------------------------------------- Dipole orientation: 15 -0.02722465 -0.01568348 -0.00928100 8 1.87345947 1.19252448 -2.27294574 6 4.35055405 1.03644028 -1.08345226 6 3.48854372 -0.27213960 1.36809800 6 4.27529676 0.86237847 3.89159571 1 6.33421551 0.83935918 4.11629617 1 3.64327131 2.80816467 4.13286067 1 3.49607976 -0.22281055 5.46525560 1 4.05101128 -2.25336679 1.31985918 6 5.40381071 3.71783907 -0.82717461 1 5.61088422 4.56037665 -2.69853367 1 4.14256357 4.90376377 0.28823134 1 7.25759415 3.70432516 0.07674588 6 6.12182720 -0.56113101 -2.69880712 6 8.46054283 -1.31943172 -1.73421726 6 10.11363062 -2.74280403 -3.19143263 6 9.47469670 -3.44223218 -5.64597354 6 7.15386202 -2.68039254 -6.58674885 6 5.47804257 -1.25593353 -5.15634549 1 3.67652968 -0.69116818 -5.92925092 35 6.21992691 -3.62090109 -9.96893327 1 10.75278163 -4.55438059 -6.78844277 1 11.91794372 -3.32517424 -2.41784268 1 8.99342529 -0.80759359 0.17581474 6 -1.28847813 2.20439297 2.39417698 6 -1.28920461 4.76978722 1.76453943 6 -2.11866168 6.57455299 3.48353338 6 -2.98964553 5.84077359 5.85340738 6 -3.02198360 3.29173545 6.48566954 6 -2.16547472 1.48556847 4.77398866 1 -2.22691870 -0.48747899 5.30609256 1 -3.72012312 2.69643113 8.31690141 1 -3.65040465 7.24394100 7.19002867 1 -2.10348725 8.55470212 2.96094102 1 -0.66632636 5.36085109 -0.09484292 6 -2.82450522 0.47064478 -2.27718938 6 -2.59754710 0.95760853 -4.86377189 6 -4.72485179 1.24977081 -6.39193214 6 -7.13257236 1.06281001 -5.36601044 6 -7.39728363 0.57876090 -2.79386845 6 -5.26983519 0.28819685 -1.28363678 1 -5.53576462 -0.08879311 0.71187309 1 -9.26319710 0.42965444 -1.96138191 1 -8.78661947 1.29384714 -6.55153406 1 -4.48591692 1.62782572 -8.39137067 1 -0.74598278 1.12362487 -5.70393182 6 -0.84907537 -3.38284237 0.72415755 6 -1.97024441 -4.94214910 -1.08709245 6 -2.41257189 -7.48860555 -0.59415863 6 -1.78973538 -8.51349586 1.73998132 6 -0.66545424 -6.98682840 3.56304041 6 -0.15913667 -4.46513917 3.03895650 1 0.79845333 -3.34608760 4.45637746 1 -0.15415252 -7.76710211 5.38636198 1 -2.15765516 -10.48896743 2.13370633 1 -3.25889302 -8.66377621 -2.04186841 1 -2.50740799 -4.17664453 -2.90348898 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.144386D+01 0.366993D+01 0.122416D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.144386D+01 0.366993D+01 0.122416D+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 0.375052D+03 0.555770D+02 0.618378D+02 aniso 0.750614D+02 0.111229D+02 0.123759D+02 xx 0.364858D+03 0.540664D+02 0.601570D+02 yx -0.186480D+02 -0.276334D+01 -0.307463D+01 yy 0.354607D+03 0.525474D+02 0.584668D+02 zx -0.441897D+01 -0.654824D+00 -0.728590D+00 zy 0.279371D+02 0.413985D+01 0.460621D+01 zz 0.405691D+03 0.601172D+02 0.668894D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-311+G(2d,p)\C28H26Br1O1P1\ANZOVINO \24-Sep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C28H26BrOP E isomer oxaphosphetane conf 2\\0,1\P, -0.0132296772,0.0075545774,-0.008273803\O,-0.0181979495,0.007785002,1. 6814890704\C,1.4055095127,0.0189502801,1.9884414002\C,1.9115982462,0.1 025378378,0.536725021\C,2.9593325226,-0.8973580248,0.0682596766\H,3.89 36448782,-0.786957304,0.6306128681\H,2.634845821,-1.9333304406,0.16745 77231\H,3.2068325341,-0.740632439,-0.9840919361\H,2.2704929377,1.11220 09497,0.3362150065\C,1.7395340802,-1.25866448,2.7620991608\H,1.1754552 226,-1.2782436052,3.6963788322\H,1.4813448449,-2.1451812311,2.18321304 52\H,2.8021041306,-1.3031412746,3.0073399544\C,1.7478871542,1.24081069 56,2.8333054567\C,3.0847452298,1.579275115,3.0601614981\C,3.4154667967 ,2.6767547668,3.8433371057\C,2.4209265645,3.4622483075,4.4197962182\C, 1.0988339802,3.1185553811,4.1903913794\C,0.7500451474,2.0243214785,3.4 102778642\H,-0.2878300227,1.7789650677,3.2428393572\Br,-0.2956027671,4 .1858861409,4.9724381158\H,2.6724378325,4.3195880905,5.0288945516\H,4. 4559632668,2.9307062252,4.0078824465\H,3.8758658616,0.9862572075,2.616 3783132\C,0.0634368667,-1.6381016962,-0.8622054028\C,-0.3156311292,-2. 7560289568,-0.1135407496\C,-0.2456026497,-4.0331251657,-0.6579223466\C ,0.1906475603,-4.2125217293,-1.9669056164\C,0.555562569,-3.1053657586, 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IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 5 days 14 hours 5 minutes 15.9 seconds. Elapsed time: 0 days 9 hours 44 minutes 7.2 seconds. File lengths (MBytes): RWF= 4918 Int= 0 D2E= 0 Chk= 84 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 05:45:17 2026.