Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379423/Gau-14161.inp" -scrdir="/scratch/webmo-13362/379423/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14162. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Jun-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; --------------------------- C21H25O3N2Cl (R)-cetirizine --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 Cl 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 1 D20 0 N 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 N 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 24 B28 1 A27 2 D26 0 H 29 B29 24 A28 1 D27 0 H 29 B30 24 A29 1 D28 0 H 28 B31 29 A30 24 D29 0 H 28 B32 29 A31 24 D30 0 C 27 B33 28 A32 29 D31 0 C 34 B34 27 A33 28 D32 0 O 35 B35 34 A34 27 D33 0 C 36 B36 35 A35 34 D34 0 C 37 B37 36 A36 35 D35 0 O 38 B38 37 A37 36 D36 0 H 39 B39 38 A38 37 D37 0 O 38 B40 37 A39 36 D38 0 H 37 B41 38 A40 39 D39 0 H 37 B42 38 A41 39 D40 0 H 35 B43 34 A42 27 D41 0 H 35 B44 34 A43 27 D42 0 H 34 B45 35 A44 36 D43 0 H 34 B46 35 A45 36 D44 0 H 26 B47 27 A46 28 D45 0 H 26 B48 27 A47 28 D46 0 H 25 B49 24 A48 1 D47 0 H 25 B50 24 A49 1 D48 0 H 1 B51 2 A50 3 D49 0 Variables: B1 1.53266 B2 1.4008 B3 1.39492 B4 1.39433 B5 1.39577 B6 1.39417 B7 1.08506 B8 1.08513 B9 1.75126 B10 1.08507 B11 1.08777 B12 1.53962 B13 1.3987 B14 1.39876 B15 1.39259 B16 1.3977 B17 1.39316 B18 1.08456 B19 1.08722 B20 1.08407 B21 1.08701 B22 1.08505 B23 1.47604 B24 1.46155 B25 1.52937 B26 1.4681 B27 1.46558 B28 1.45982 B29 1.10504 B30 1.09698 B31 1.09671 B32 1.10759 B33 1.46291 B34 1.53475 B35 1.42435 B36 1.40564 B37 1.51891 B38 1.3467 B39 0.97662 B40 1.2125 B41 1.10036 B42 1.10349 B43 1.09363 B44 1.10049 B45 1.09695 B46 1.10674 B47 1.09443 B48 1.10785 B49 1.09369 B50 1.10478 B51 1.10023 A1 119.67936 A2 121.82067 A3 119.03189 A4 120.66642 A5 119.32084 A6 118.67341 A7 119.95097 A8 119.70737 A9 120.89491 A10 119.3645 A11 114.83782 A12 122.28677 A13 120.86335 A14 120.40835 A15 119.28643 A16 120.26468 A17 120.50734 A18 120.00958 A19 120.36985 A20 119.42127 A21 119.93021 A22 113.98112 A23 117.23948 A24 109.82059 A25 110.45431 A26 109.50195 A27 114.38591 A28 112.40067 A29 108.85985 A30 109.20595 A31 108.86332 A32 111.69297 A33 112.38397 A34 112.14874 A35 114.46197 A36 111.65541 A37 113.67607 A38 105.50266 A39 122.63552 A40 107.1287 A41 106.21532 A42 111.20489 A43 109.37789 A44 108.34995 A45 108.96679 A46 109.44062 A47 111.19136 A48 109.22509 A49 112.17357 A50 105.73073 D1 177.09382 D2 -0.18186 D3 0.27635 D4 -0.09606 D5 178.31073 D6 179.61163 D7 179.9941 D8 179.73319 D9 -2.85197 D10 129.01511 D11 -21.09983 D12 -175.14123 D13 0.36819 D14 0.44592 D15 -0.34319 D16 179.66482 D17 179.29678 D18 -179.87497 D19 -179.63762 D20 4.82456 D21 -99.86925 D22 -62.32326 D23 -167.96414 D24 -58.81541 D25 58.05195 D26 68.91069 D27 -71.74706 D28 47.33395 D29 177.85101 D30 -64.71329 D31 176.25173 D32 -160.4359 D33 179.21495 D34 -78.4813 D35 -172.60115 D36 -19.80186 D37 -176.74864 D38 162.94393 D39 -142.79781 D40 103.29613 D41 -63.46115 D42 55.65106 D43 60.69122 D44 -55.24861 D45 177.63351 D46 -63.57113 D47 -47.99026 D48 71.82152 D49 13.58146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 estimate D2E/DX2 ! ! R2 R(1,13) 1.5396 estimate D2E/DX2 ! ! R3 R(1,24) 1.476 estimate D2E/DX2 ! ! R4 R(1,52) 1.1002 estimate D2E/DX2 ! ! R5 R(2,3) 1.4008 estimate D2E/DX2 ! ! R6 R(2,7) 1.404 estimate D2E/DX2 ! ! R7 R(3,4) 1.3949 estimate D2E/DX2 ! ! R8 R(3,12) 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.3943 estimate D2E/DX2 ! ! R10 R(4,11) 1.0851 estimate D2E/DX2 ! ! R11 R(5,6) 1.3958 estimate D2E/DX2 ! ! R12 R(5,10) 1.7513 estimate D2E/DX2 ! ! R13 R(6,7) 1.3942 estimate D2E/DX2 ! ! R14 R(6,9) 1.0851 estimate D2E/DX2 ! ! R15 R(7,8) 1.0851 estimate D2E/DX2 ! ! R16 R(13,14) 1.3987 estimate D2E/DX2 ! ! R17 R(13,18) 1.4062 estimate D2E/DX2 ! ! R18 R(14,15) 1.3988 estimate D2E/DX2 ! ! R19 R(14,23) 1.085 estimate D2E/DX2 ! ! R20 R(15,16) 1.3926 estimate D2E/DX2 ! ! R21 R(15,22) 1.087 estimate D2E/DX2 ! ! R22 R(16,17) 1.3977 estimate D2E/DX2 ! ! R23 R(16,21) 1.0841 estimate D2E/DX2 ! ! R24 R(17,18) 1.3932 estimate D2E/DX2 ! ! R25 R(17,20) 1.0872 estimate D2E/DX2 ! ! R26 R(18,19) 1.0846 estimate D2E/DX2 ! ! R27 R(24,25) 1.4616 estimate D2E/DX2 ! ! R28 R(24,29) 1.4598 estimate D2E/DX2 ! ! R29 R(25,26) 1.5294 estimate D2E/DX2 ! ! R30 R(25,50) 1.0937 estimate D2E/DX2 ! ! R31 R(25,51) 1.1048 estimate D2E/DX2 ! ! R32 R(26,27) 1.4681 estimate D2E/DX2 ! ! R33 R(26,48) 1.0944 estimate D2E/DX2 ! ! R34 R(26,49) 1.1078 estimate D2E/DX2 ! ! R35 R(27,28) 1.4656 estimate D2E/DX2 ! ! R36 R(27,34) 1.4629 estimate D2E/DX2 ! ! R37 R(28,29) 1.5287 estimate D2E/DX2 ! ! R38 R(28,32) 1.0967 estimate D2E/DX2 ! ! R39 R(28,33) 1.1076 estimate D2E/DX2 ! ! R40 R(29,30) 1.105 estimate D2E/DX2 ! ! R41 R(29,31) 1.097 estimate D2E/DX2 ! ! R42 R(34,35) 1.5347 estimate D2E/DX2 ! ! R43 R(34,46) 1.0969 estimate D2E/DX2 ! ! R44 R(34,47) 1.1067 estimate D2E/DX2 ! ! R45 R(35,36) 1.4243 estimate D2E/DX2 ! ! R46 R(35,44) 1.0936 estimate D2E/DX2 ! ! R47 R(35,45) 1.1005 estimate D2E/DX2 ! ! R48 R(36,37) 1.4056 estimate D2E/DX2 ! ! R49 R(37,38) 1.5189 estimate D2E/DX2 ! ! R50 R(37,42) 1.1004 estimate D2E/DX2 ! ! R51 R(37,43) 1.1035 estimate D2E/DX2 ! ! R52 R(38,39) 1.3467 estimate D2E/DX2 ! ! R53 R(38,41) 1.2125 estimate D2E/DX2 ! ! R54 R(39,40) 0.9766 estimate D2E/DX2 ! ! A1 A(2,1,13) 114.8378 estimate D2E/DX2 ! ! A2 A(2,1,24) 113.9811 estimate D2E/DX2 ! ! A3 A(2,1,52) 105.7307 estimate D2E/DX2 ! ! A4 A(13,1,24) 111.9946 estimate D2E/DX2 ! ! A5 A(13,1,52) 105.1449 estimate D2E/DX2 ! ! A6 A(24,1,52) 103.8746 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.6794 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.5496 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.7079 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.8207 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.3645 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.8148 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.0319 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.8949 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0731 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.6664 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.7074 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.6256 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.3208 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.951 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.7275 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.4514 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.8582 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.6734 estimate D2E/DX2 ! ! A25 A(1,13,14) 122.2868 estimate D2E/DX2 ! ! A26 A(1,13,18) 119.2381 estimate D2E/DX2 ! ! A27 A(14,13,18) 118.1967 estimate D2E/DX2 ! ! A28 A(13,14,15) 120.8633 estimate D2E/DX2 ! ! A29 A(13,14,23) 119.9302 estimate D2E/DX2 ! ! A30 A(15,14,23) 119.2064 estimate D2E/DX2 ! ! A31 A(14,15,16) 120.4084 estimate D2E/DX2 ! ! A32 A(14,15,22) 119.4213 estimate D2E/DX2 ! ! A33 A(16,15,22) 120.1704 estimate D2E/DX2 ! ! A34 A(15,16,17) 119.2864 estimate D2E/DX2 ! ! A35 A(15,16,21) 120.3698 estimate D2E/DX2 ! ! A36 A(17,16,21) 120.3429 estimate D2E/DX2 ! ! A37 A(16,17,18) 120.2647 estimate D2E/DX2 ! ! A38 A(16,17,20) 120.0096 estimate D2E/DX2 ! ! A39 A(18,17,20) 119.7248 estimate D2E/DX2 ! ! A40 A(13,18,17) 120.9661 estimate D2E/DX2 ! ! A41 A(13,18,19) 118.5262 estimate D2E/DX2 ! ! A42 A(17,18,19) 120.5073 estimate D2E/DX2 ! ! A43 A(1,24,25) 117.2395 estimate D2E/DX2 ! ! A44 A(1,24,29) 114.3859 estimate D2E/DX2 ! ! A45 A(25,24,29) 110.1681 estimate D2E/DX2 ! ! A46 A(24,25,26) 109.8206 estimate D2E/DX2 ! ! A47 A(24,25,50) 109.2251 estimate D2E/DX2 ! ! A48 A(24,25,51) 112.1736 estimate D2E/DX2 ! ! A49 A(26,25,50) 109.3991 estimate D2E/DX2 ! ! A50 A(26,25,51) 108.0857 estimate D2E/DX2 ! ! A51 A(50,25,51) 108.0855 estimate D2E/DX2 ! ! A52 A(25,26,27) 110.4543 estimate D2E/DX2 ! ! A53 A(25,26,48) 108.6542 estimate D2E/DX2 ! ! A54 A(25,26,49) 109.3736 estimate D2E/DX2 ! ! A55 A(27,26,48) 109.4406 estimate D2E/DX2 ! ! A56 A(27,26,49) 111.1914 estimate D2E/DX2 ! ! A57 A(48,26,49) 107.6495 estimate D2E/DX2 ! ! A58 A(26,27,28) 109.502 estimate D2E/DX2 ! ! A59 A(26,27,34) 112.9986 estimate D2E/DX2 ! ! A60 A(28,27,34) 111.693 estimate D2E/DX2 ! ! A61 A(27,28,29) 110.6683 estimate D2E/DX2 ! ! A62 A(27,28,32) 108.6091 estimate D2E/DX2 ! ! A63 A(27,28,33) 111.6421 estimate D2E/DX2 ! ! A64 A(29,28,32) 109.2059 estimate D2E/DX2 ! ! A65 A(29,28,33) 108.8633 estimate D2E/DX2 ! ! A66 A(32,28,33) 107.7811 estimate D2E/DX2 ! ! A67 A(24,29,28) 109.9931 estimate D2E/DX2 ! ! A68 A(24,29,30) 112.4007 estimate D2E/DX2 ! ! A69 A(24,29,31) 108.8599 estimate D2E/DX2 ! ! A70 A(28,29,30) 108.8502 estimate D2E/DX2 ! ! A71 A(28,29,31) 109.0795 estimate D2E/DX2 ! ! A72 A(30,29,31) 107.5812 estimate D2E/DX2 ! ! A73 A(27,34,35) 112.384 estimate D2E/DX2 ! ! A74 A(27,34,46) 107.4098 estimate D2E/DX2 ! ! A75 A(27,34,47) 112.6113 estimate D2E/DX2 ! ! A76 A(35,34,46) 108.3499 estimate D2E/DX2 ! ! A77 A(35,34,47) 108.9668 estimate D2E/DX2 ! ! A78 A(46,34,47) 106.8771 estimate D2E/DX2 ! ! A79 A(34,35,36) 112.1487 estimate D2E/DX2 ! ! A80 A(34,35,44) 111.2049 estimate D2E/DX2 ! ! A81 A(34,35,45) 109.3779 estimate D2E/DX2 ! ! A82 A(36,35,44) 105.0698 estimate D2E/DX2 ! ! A83 A(36,35,45) 110.9756 estimate D2E/DX2 ! ! A84 A(44,35,45) 107.9311 estimate D2E/DX2 ! ! A85 A(35,36,37) 114.462 estimate D2E/DX2 ! ! A86 A(36,37,38) 111.6554 estimate D2E/DX2 ! ! A87 A(36,37,42) 112.0249 estimate D2E/DX2 ! ! A88 A(36,37,43) 112.5998 estimate D2E/DX2 ! ! A89 A(38,37,42) 107.1287 estimate D2E/DX2 ! ! A90 A(38,37,43) 106.2153 estimate D2E/DX2 ! ! A91 A(42,37,43) 106.8349 estimate D2E/DX2 ! ! A92 A(37,38,39) 113.6761 estimate D2E/DX2 ! ! A93 A(37,38,41) 122.6355 estimate D2E/DX2 ! ! A94 A(39,38,41) 123.6275 estimate D2E/DX2 ! ! A95 A(38,39,40) 105.5027 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 129.0151 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -53.9427 estimate D2E/DX2 ! ! D3 D(24,1,2,3) -99.8692 estimate D2E/DX2 ! ! D4 D(24,1,2,7) 77.173 estimate D2E/DX2 ! ! D5 D(52,1,2,3) 13.5815 estimate D2E/DX2 ! ! D6 D(52,1,2,7) -169.3763 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -21.0998 estimate D2E/DX2 ! ! D8 D(2,1,13,18) 165.073 estimate D2E/DX2 ! ! D9 D(24,1,13,14) -153.1651 estimate D2E/DX2 ! ! D10 D(24,1,13,18) 33.0077 estimate D2E/DX2 ! ! D11 D(52,1,13,14) 94.6715 estimate D2E/DX2 ! ! D12 D(52,1,13,18) -79.1557 estimate D2E/DX2 ! ! D13 D(2,1,24,25) -62.3233 estimate D2E/DX2 ! ! D14 D(2,1,24,29) 68.9107 estimate D2E/DX2 ! ! D15 D(13,1,24,25) 70.1696 estimate D2E/DX2 ! ! D16 D(13,1,24,29) -158.5965 estimate D2E/DX2 ! ! D17 D(52,1,24,25) -176.8756 estimate D2E/DX2 ! ! D18 D(52,1,24,29) -45.6417 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 177.0938 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -2.852 estimate D2E/DX2 ! ! D21 D(7,2,3,4) -0.0902 estimate D2E/DX2 ! ! D22 D(7,2,3,12) 179.964 estimate D2E/DX2 ! ! D23 D(1,2,7,6) -176.8207 estimate D2E/DX2 ! ! D24 D(1,2,7,8) 4.6989 estimate D2E/DX2 ! ! D25 D(3,2,7,6) 0.2768 estimate D2E/DX2 ! ! D26 D(3,2,7,8) -178.2037 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -0.1819 estimate D2E/DX2 ! ! D28 D(2,3,4,11) 179.7332 estimate D2E/DX2 ! ! D29 D(12,3,4,5) 179.7642 estimate D2E/DX2 ! ! D30 D(12,3,4,11) -0.3207 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 0.2764 estimate D2E/DX2 ! ! D32 D(3,4,5,10) 179.9941 estimate D2E/DX2 ! ! D33 D(11,4,5,6) -179.6394 estimate D2E/DX2 ! ! D34 D(11,4,5,10) 0.0783 estimate D2E/DX2 ! ! D35 D(4,5,6,7) -0.0961 estimate D2E/DX2 ! ! D36 D(4,5,6,9) 179.6116 estimate D2E/DX2 ! ! D37 D(10,5,6,7) -179.814 estimate D2E/DX2 ! ! D38 D(10,5,6,9) -0.1064 estimate D2E/DX2 ! ! D39 D(5,6,7,2) -0.1872 estimate D2E/DX2 ! ! D40 D(5,6,7,8) 178.3107 estimate D2E/DX2 ! ! D41 D(9,6,7,2) -179.8926 estimate D2E/DX2 ! ! D42 D(9,6,7,8) -1.3946 estimate D2E/DX2 ! ! D43 D(1,13,14,15) -175.1412 estimate D2E/DX2 ! ! D44 D(1,13,14,23) 4.8246 estimate D2E/DX2 ! ! D45 D(18,13,14,15) -1.2526 estimate D2E/DX2 ! ! D46 D(18,13,14,23) 178.7132 estimate D2E/DX2 ! ! D47 D(1,13,18,17) 175.4367 estimate D2E/DX2 ! ! D48 D(1,13,18,19) -4.7965 estimate D2E/DX2 ! ! D49 D(14,13,18,17) 1.3568 estimate D2E/DX2 ! ! D50 D(14,13,18,19) -178.8764 estimate D2E/DX2 ! ! D51 D(13,14,15,16) 0.3682 estimate D2E/DX2 ! ! D52 D(13,14,15,22) -179.6376 estimate D2E/DX2 ! ! D53 D(23,14,15,16) -179.5978 estimate D2E/DX2 ! ! D54 D(23,14,15,22) 0.3964 estimate D2E/DX2 ! ! D55 D(14,15,16,17) 0.4459 estimate D2E/DX2 ! ! D56 D(14,15,16,21) -179.875 estimate D2E/DX2 ! ! D57 D(22,15,16,17) -179.5482 estimate D2E/DX2 ! ! D58 D(22,15,16,21) 0.1309 estimate D2E/DX2 ! ! D59 D(15,16,17,18) -0.3432 estimate D2E/DX2 ! ! D60 D(15,16,17,20) 179.2968 estimate D2E/DX2 ! ! D61 D(21,16,17,18) 179.9776 estimate D2E/DX2 ! ! D62 D(21,16,17,20) -0.3824 estimate D2E/DX2 ! ! D63 D(16,17,18,13) -0.573 estimate D2E/DX2 ! ! D64 D(16,17,18,19) 179.6648 estimate D2E/DX2 ! ! D65 D(20,17,18,13) 179.786 estimate D2E/DX2 ! ! D66 D(20,17,18,19) 0.0238 estimate D2E/DX2 ! ! D67 D(1,24,25,26) -167.9641 estimate D2E/DX2 ! ! D68 D(1,24,25,50) -47.9903 estimate D2E/DX2 ! ! D69 D(1,24,25,51) 71.8215 estimate D2E/DX2 ! ! D70 D(29,24,25,26) 58.8948 estimate D2E/DX2 ! ! D71 D(29,24,25,50) 178.8687 estimate D2E/DX2 ! ! D72 D(29,24,25,51) -61.3195 estimate D2E/DX2 ! ! D73 D(1,24,29,28) 166.797 estimate D2E/DX2 ! ! D74 D(1,24,29,30) -71.7471 estimate D2E/DX2 ! ! D75 D(1,24,29,31) 47.334 estimate D2E/DX2 ! ! D76 D(25,24,29,28) -58.6254 estimate D2E/DX2 ! ! D77 D(25,24,29,30) 62.8306 estimate D2E/DX2 ! ! D78 D(25,24,29,31) -178.0884 estimate D2E/DX2 ! ! D79 D(24,25,26,27) -58.8154 estimate D2E/DX2 ! ! D80 D(24,25,26,48) -178.8707 estimate D2E/DX2 ! ! D81 D(24,25,26,49) 63.8763 estimate D2E/DX2 ! ! D82 D(50,25,26,27) -178.6834 estimate D2E/DX2 ! ! D83 D(50,25,26,48) 61.2613 estimate D2E/DX2 ! ! D84 D(50,25,26,49) -55.9917 estimate D2E/DX2 ! ! D85 D(51,25,26,27) 63.8504 estimate D2E/DX2 ! ! D86 D(51,25,26,48) -56.2049 estimate D2E/DX2 ! ! D87 D(51,25,26,49) -173.4579 estimate D2E/DX2 ! ! D88 D(25,26,27,28) 58.052 estimate D2E/DX2 ! ! D89 D(25,26,27,34) -176.7566 estimate D2E/DX2 ! ! D90 D(48,26,27,28) 177.6335 estimate D2E/DX2 ! ! D91 D(48,26,27,34) -57.1751 estimate D2E/DX2 ! ! D92 D(49,26,27,28) -63.5711 estimate D2E/DX2 ! ! D93 D(49,26,27,34) 61.6203 estimate D2E/DX2 ! ! D94 D(26,27,28,29) -57.8063 estimate D2E/DX2 ! ! D95 D(26,27,28,32) -177.6747 estimate D2E/DX2 ! ! D96 D(26,27,28,33) 63.6224 estimate D2E/DX2 ! ! D97 D(34,27,28,29) 176.2517 estimate D2E/DX2 ! ! D98 D(34,27,28,32) 56.3833 estimate D2E/DX2 ! ! D99 D(34,27,28,33) -62.3196 estimate D2E/DX2 ! ! D100 D(26,27,34,35) 75.5667 estimate D2E/DX2 ! ! D101 D(26,27,34,46) -165.3579 estimate D2E/DX2 ! ! D102 D(26,27,34,47) -47.9584 estimate D2E/DX2 ! ! D103 D(28,27,34,35) -160.4359 estimate D2E/DX2 ! ! D104 D(28,27,34,46) -41.3605 estimate D2E/DX2 ! ! D105 D(28,27,34,47) 76.039 estimate D2E/DX2 ! ! D106 D(27,28,29,24) 58.3412 estimate D2E/DX2 ! ! D107 D(27,28,29,30) -65.2125 estimate D2E/DX2 ! ! D108 D(27,28,29,31) 177.6701 estimate D2E/DX2 ! ! D109 D(32,28,29,24) 177.851 estimate D2E/DX2 ! ! D110 D(32,28,29,30) 54.2974 estimate D2E/DX2 ! ! D111 D(32,28,29,31) -62.82 estimate D2E/DX2 ! ! D112 D(33,28,29,24) -64.7133 estimate D2E/DX2 ! ! D113 D(33,28,29,30) 171.7331 estimate D2E/DX2 ! ! D114 D(33,28,29,31) 54.6157 estimate D2E/DX2 ! ! D115 D(27,34,35,36) 179.2149 estimate D2E/DX2 ! ! D116 D(27,34,35,44) -63.4612 estimate D2E/DX2 ! ! D117 D(27,34,35,45) 55.6511 estimate D2E/DX2 ! ! D118 D(46,34,35,36) 60.6912 estimate D2E/DX2 ! ! D119 D(46,34,35,44) 178.0151 estimate D2E/DX2 ! ! D120 D(46,34,35,45) -62.8727 estimate D2E/DX2 ! ! D121 D(47,34,35,36) -55.2486 estimate D2E/DX2 ! ! D122 D(47,34,35,44) 62.0753 estimate D2E/DX2 ! ! D123 D(47,34,35,45) -178.8125 estimate D2E/DX2 ! ! D124 D(34,35,36,37) -78.4813 estimate D2E/DX2 ! ! D125 D(44,35,36,37) 160.5861 estimate D2E/DX2 ! ! D126 D(45,35,36,37) 44.1824 estimate D2E/DX2 ! ! D127 D(35,36,37,38) -172.6011 estimate D2E/DX2 ! ! D128 D(35,36,37,42) -52.439 estimate D2E/DX2 ! ! D129 D(35,36,37,43) 68.0111 estimate D2E/DX2 ! ! D130 D(36,37,38,39) -19.8019 estimate D2E/DX2 ! ! D131 D(36,37,38,41) 162.9439 estimate D2E/DX2 ! ! D132 D(42,37,38,39) -142.7978 estimate D2E/DX2 ! ! D133 D(42,37,38,41) 39.948 estimate D2E/DX2 ! ! D134 D(43,37,38,39) 103.2961 estimate D2E/DX2 ! ! D135 D(43,37,38,41) -73.9581 estimate D2E/DX2 ! ! D136 D(37,38,39,40) -176.7486 estimate D2E/DX2 ! ! D137 D(41,38,39,40) 0.4743 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 296 maximum allowed number of steps= 312. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224462 -0.834746 0.852566 2 6 0 -2.859941 0.499808 0.447388 3 6 0 -3.234429 1.418341 1.436480 4 6 0 -3.761104 2.669763 1.116557 5 6 0 -3.915081 3.016184 -0.225246 6 6 0 -3.554190 2.124534 -1.236626 7 6 0 -3.033355 0.877612 -0.893670 8 1 0 -2.782245 0.182005 -1.687671 9 1 0 -3.684855 2.403721 -2.277049 10 17 0 -4.574679 4.582709 -0.646962 11 1 0 -4.050263 3.368117 1.895054 12 1 0 -3.112216 1.153262 2.484352 13 6 0 -2.878350 -2.079353 0.225025 14 6 0 -4.183261 -2.064218 -0.278304 15 6 0 -4.784023 -3.236006 -0.750036 16 6 0 -4.092464 -4.444355 -0.719261 17 6 0 -2.794001 -4.476042 -0.202980 18 6 0 -2.197217 -3.308845 0.268603 19 1 0 -1.191897 -3.329897 0.675009 20 1 0 -2.247581 -5.415113 -0.162771 21 1 0 -4.557934 -5.351769 -1.086893 22 1 0 -5.797241 -3.196266 -1.141693 23 1 0 -4.742322 -1.134679 -0.305388 24 7 0 -0.753870 -0.861065 0.728686 25 6 0 -0.191750 -0.678131 -0.607988 26 6 0 1.296856 -1.028689 -0.596971 27 7 0 2.016013 -0.182914 0.363655 28 6 0 1.436983 -0.357549 1.698630 29 6 0 -0.052815 -0.014820 1.689650 30 1 0 -0.170289 1.061261 1.467449 31 1 0 -0.468024 -0.194046 2.689073 32 1 0 1.956744 0.310803 2.395710 33 1 0 1.563647 -1.394602 2.066357 34 6 0 3.459592 -0.419933 0.365143 35 6 0 4.155392 0.202938 -0.852786 36 8 0 5.562813 -0.015429 -0.837092 37 6 0 6.274286 0.835594 0.026269 38 6 0 7.775503 0.673671 -0.138664 39 8 0 8.133530 -0.486615 -0.721025 40 1 0 9.110148 -0.489162 -0.719177 41 8 0 8.570236 1.494483 0.267313 42 1 0 6.040873 1.895623 -0.154432 43 1 0 6.058028 0.637576 1.090084 44 1 0 3.807193 -0.253507 -1.783617 45 1 0 3.923985 1.277978 -0.895315 46 1 0 3.867580 0.044881 1.271114 47 1 0 3.714091 -1.495929 0.413540 48 1 0 1.702251 -0.865947 -1.600435 49 1 0 1.419675 -2.102839 -0.355219 50 1 0 -0.714020 -1.333188 -1.311047 51 1 0 -0.296543 0.361893 -0.965637 52 1 0 -2.399895 -0.932426 1.934320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2146113 0.0664455 0.0538176 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2473.1887723482 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.29D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.62990693 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0077 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54959 -19.20071 -19.16011 -19.14121 -14.33386 Alpha occ. eigenvalues -- -14.33226 -10.32583 -10.25493 -10.25455 -10.23737 Alpha occ. eigenvalues -- -10.23350 -10.21361 -10.21284 -10.21261 -10.21220 Alpha occ. eigenvalues -- -10.21050 -10.20673 -10.20666 -10.20513 -10.20420 Alpha occ. eigenvalues -- -10.20317 -10.19837 -10.18962 -10.18923 -10.18851 Alpha occ. eigenvalues -- -10.18762 -10.18478 -9.46600 -7.22991 -7.22029 Alpha occ. eigenvalues -- -7.21996 -1.11067 -1.04396 -1.01801 -0.95010 Alpha occ. eigenvalues -- -0.91317 -0.89191 -0.85251 -0.83975 -0.78461 Alpha occ. eigenvalues -- -0.76917 -0.76703 -0.76064 -0.74251 -0.73651 Alpha occ. eigenvalues -- -0.72864 -0.68835 -0.65416 -0.64187 -0.62399 Alpha occ. eigenvalues -- -0.61906 -0.60782 -0.60238 -0.59604 -0.57772 Alpha occ. eigenvalues -- -0.55679 -0.52071 -0.51777 -0.51178 -0.50651 Alpha occ. eigenvalues -- -0.49266 -0.49110 -0.48295 -0.47379 -0.47101 Alpha occ. eigenvalues -- -0.46659 -0.46332 -0.46109 -0.45179 -0.44826 Alpha occ. eigenvalues -- -0.43895 -0.43668 -0.43369 -0.42756 -0.41964 Alpha occ. eigenvalues -- -0.41630 -0.40706 -0.40299 -0.39953 -0.39444 Alpha occ. eigenvalues -- -0.38898 -0.37845 -0.37530 -0.36480 -0.36452 Alpha occ. eigenvalues -- -0.35575 -0.35466 -0.34663 -0.34309 -0.33774 Alpha occ. eigenvalues -- -0.33364 -0.32670 -0.32162 -0.31914 -0.31331 Alpha occ. eigenvalues -- -0.28106 -0.26527 -0.26400 -0.24928 -0.24808 Alpha occ. eigenvalues -- -0.24248 -0.22354 -0.21821 Alpha virt. eigenvalues -- -0.01943 -0.01557 -0.00424 0.00189 0.00542 Alpha virt. eigenvalues -- 0.03085 0.06748 0.07614 0.09144 0.09370 Alpha virt. eigenvalues -- 0.09899 0.10322 0.11501 0.11694 0.12439 Alpha virt. eigenvalues -- 0.12969 0.13151 0.13965 0.14579 0.14878 Alpha virt. eigenvalues -- 0.15190 0.15428 0.15804 0.16381 0.16513 Alpha virt. eigenvalues -- 0.16936 0.17512 0.18006 0.18045 0.18413 Alpha virt. eigenvalues -- 0.19049 0.20071 0.20349 0.20854 0.20933 Alpha virt. eigenvalues -- 0.21442 0.22451 0.22892 0.23778 0.24421 Alpha virt. eigenvalues -- 0.25365 0.26001 0.26669 0.27089 0.27882 Alpha virt. eigenvalues -- 0.28581 0.28782 0.28818 0.29003 0.30685 Alpha virt. eigenvalues -- 0.30763 0.32611 0.32843 0.33100 0.36140 Alpha virt. eigenvalues -- 0.36547 0.36812 0.40350 0.41675 0.42511 Alpha virt. eigenvalues -- 0.44352 0.45966 0.46645 0.49026 0.49900 Alpha virt. eigenvalues -- 0.50401 0.51877 0.52481 0.52811 0.53450 Alpha virt. eigenvalues -- 0.53731 0.53843 0.54653 0.55411 0.55783 Alpha virt. eigenvalues -- 0.55897 0.56125 0.56521 0.57403 0.57647 Alpha virt. eigenvalues -- 0.58011 0.58406 0.58424 0.59215 0.59790 Alpha virt. eigenvalues -- 0.60006 0.60254 0.60572 0.60745 0.61190 Alpha virt. eigenvalues -- 0.61648 0.61911 0.62422 0.62796 0.63389 Alpha virt. eigenvalues -- 0.63841 0.64707 0.65520 0.66198 0.67125 Alpha virt. eigenvalues -- 0.67891 0.69154 0.71042 0.71963 0.72797 Alpha virt. eigenvalues -- 0.73787 0.74499 0.75020 0.75149 0.75860 Alpha virt. eigenvalues -- 0.77720 0.77888 0.78768 0.79474 0.80499 Alpha virt. eigenvalues -- 0.80936 0.81781 0.82090 0.82473 0.83243 Alpha virt. eigenvalues -- 0.83554 0.83773 0.84048 0.84322 0.84651 Alpha virt. eigenvalues -- 0.85450 0.86257 0.86817 0.87093 0.87357 Alpha virt. eigenvalues -- 0.87842 0.88267 0.89170 0.89480 0.90191 Alpha virt. eigenvalues -- 0.90320 0.91331 0.91716 0.92056 0.92772 Alpha virt. eigenvalues -- 0.92829 0.93227 0.93446 0.94260 0.94334 Alpha virt. eigenvalues -- 0.95420 0.95444 0.96281 0.96428 0.97997 Alpha virt. eigenvalues -- 0.98369 0.99668 1.00103 1.00736 1.01575 Alpha virt. eigenvalues -- 1.01971 1.02556 1.04369 1.04801 1.06087 Alpha virt. eigenvalues -- 1.07883 1.08125 1.09146 1.09850 1.11027 Alpha virt. eigenvalues -- 1.12542 1.13109 1.14549 1.15374 1.15767 Alpha virt. eigenvalues -- 1.16944 1.17753 1.19748 1.21047 1.23747 Alpha virt. eigenvalues -- 1.24143 1.24811 1.26515 1.27178 1.28049 Alpha virt. eigenvalues -- 1.29909 1.31190 1.34168 1.34633 1.34979 Alpha virt. eigenvalues -- 1.37287 1.38939 1.40400 1.41215 1.41886 Alpha virt. eigenvalues -- 1.42320 1.43387 1.44040 1.44382 1.45132 Alpha virt. eigenvalues -- 1.46629 1.47798 1.48362 1.48694 1.49588 Alpha virt. eigenvalues -- 1.50347 1.51241 1.51653 1.52016 1.53509 Alpha virt. eigenvalues -- 1.55486 1.59634 1.60769 1.63315 1.64285 Alpha virt. eigenvalues -- 1.67473 1.67979 1.69580 1.71887 1.74181 Alpha virt. eigenvalues -- 1.74769 1.75112 1.76715 1.78217 1.78633 Alpha virt. eigenvalues -- 1.79252 1.80926 1.81867 1.82627 1.83212 Alpha virt. eigenvalues -- 1.83770 1.84086 1.85469 1.85666 1.87084 Alpha virt. eigenvalues -- 1.88007 1.89201 1.90001 1.90751 1.91396 Alpha virt. eigenvalues -- 1.92366 1.93540 1.93891 1.94181 1.95511 Alpha virt. eigenvalues -- 1.96155 1.97557 1.98410 1.98635 2.00404 Alpha virt. eigenvalues -- 2.02166 2.02820 2.03718 2.04543 2.05210 Alpha virt. eigenvalues -- 2.05620 2.06571 2.06989 2.08519 2.09443 Alpha virt. eigenvalues -- 2.10149 2.11054 2.11663 2.12987 2.13566 Alpha virt. eigenvalues -- 2.14311 2.14927 2.15037 2.15361 2.16574 Alpha virt. eigenvalues -- 2.17454 2.18451 2.20554 2.22957 2.23231 Alpha virt. eigenvalues -- 2.25140 2.27095 2.27308 2.28900 2.29706 Alpha virt. eigenvalues -- 2.30699 2.31091 2.31309 2.32188 2.33774 Alpha virt. eigenvalues -- 2.34722 2.35948 2.38441 2.39292 2.40366 Alpha virt. eigenvalues -- 2.42602 2.44061 2.44551 2.50141 2.51200 Alpha virt. eigenvalues -- 2.52992 2.55171 2.57614 2.58229 2.58849 Alpha virt. eigenvalues -- 2.59518 2.60791 2.61958 2.63453 2.64969 Alpha virt. eigenvalues -- 2.65355 2.66141 2.67337 2.68255 2.69693 Alpha virt. eigenvalues -- 2.71951 2.72999 2.74899 2.75640 2.76429 Alpha virt. eigenvalues -- 2.76936 2.77643 2.78652 2.79033 2.80069 Alpha virt. eigenvalues -- 2.82862 2.86104 2.87190 2.89710 2.91319 Alpha virt. eigenvalues -- 2.93279 2.95576 2.99406 3.03587 3.04117 Alpha virt. eigenvalues -- 3.12554 3.13697 3.36646 3.41370 3.80801 Alpha virt. eigenvalues -- 3.97167 4.05035 4.07322 4.08950 4.09614 Alpha virt. eigenvalues -- 4.11235 4.11752 4.12484 4.16242 4.16529 Alpha virt. eigenvalues -- 4.17371 4.23362 4.25835 4.28217 4.34022 Alpha virt. eigenvalues -- 4.34045 4.34955 4.37423 4.42386 4.46150 Alpha virt. eigenvalues -- 4.50192 4.54002 4.55526 4.56877 4.68818 Alpha virt. eigenvalues -- 4.73237 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.114305 2 C 0.167609 3 C -0.192132 4 C -0.127909 5 C -0.067878 6 C -0.133535 7 C -0.175370 8 H 0.147744 9 H 0.155539 10 Cl -0.022148 11 H 0.154777 12 H 0.135549 13 C 0.118800 14 C -0.185237 15 C -0.136943 16 C -0.125651 17 C -0.132924 18 C -0.169829 19 H 0.142049 20 H 0.128879 21 H 0.128625 22 H 0.129813 23 H 0.138068 24 N -0.401852 25 C -0.136598 26 C -0.129331 27 N -0.408758 28 C -0.119778 29 C -0.126878 30 H 0.134236 31 H 0.133529 32 H 0.138123 33 H 0.119431 34 C -0.131396 35 C -0.027609 36 O -0.465418 37 C -0.088985 38 C 0.553478 39 O -0.537608 40 H 0.410198 41 O -0.461698 42 H 0.164228 43 H 0.162205 44 H 0.152695 45 H 0.136380 46 H 0.135453 47 H 0.130492 48 H 0.141732 49 H 0.122168 50 H 0.149145 51 H 0.134266 52 H 0.154560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040255 2 C 0.167609 3 C -0.056583 4 C 0.026868 5 C -0.067878 6 C 0.022004 7 C -0.027625 10 Cl -0.022148 13 C 0.118800 14 C -0.047169 15 C -0.007130 16 C 0.002973 17 C -0.004046 18 C -0.027780 24 N -0.401852 25 C 0.146813 26 C 0.134570 27 N -0.408758 28 C 0.137777 29 C 0.140887 34 C 0.134550 35 C 0.261466 36 O -0.465418 37 C 0.237448 38 C 0.553478 39 O -0.127411 41 O -0.461698 Electronic spatial extent (au): = 18542.2157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8409 Y= -2.1897 Z= 0.7052 Tot= 2.4494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.4640 YY= -173.0067 ZZ= -158.2245 XY= -4.0371 XZ= -0.7663 YZ= 2.8194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5656 YY= -2.1083 ZZ= 12.6739 XY= -4.0371 XZ= -0.7663 YZ= 2.8194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0887 YYY= -48.2954 ZZZ= 2.6217 XYY= 23.6794 XXY= -146.6059 XXZ= -38.9047 XZZ= 20.1842 YZZ= 21.9824 YYZ= -5.7284 XYZ= -31.4170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17881.2581 YYYY= -5277.1083 ZZZZ= -930.9242 XXXY= -1054.4157 XXXZ= -420.7901 YYYX= 130.0869 YYYZ= 71.8232 ZZZX= -33.9824 ZZZY= -10.8954 XXYY= -4153.0168 XXZZ= -3041.7321 YYZZ= -1058.3964 XXYZ= 11.4409 YYXZ= -6.3432 ZZXY= -63.8122 N-N= 2.473188772348D+03 E-N=-8.713895110595D+03 KE= 1.598396031586D+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 6 0.000846392 -0.001994269 0.001623669 2 6 -0.000578856 -0.000075474 0.000097870 3 6 0.000178833 0.000455850 -0.000603227 4 6 -0.000995369 0.000247759 0.001250965 5 6 0.000171542 -0.000211332 -0.004525606 6 6 0.000739558 0.000062962 0.000571210 7 6 0.000173603 -0.000098445 0.000206518 8 1 -0.000396252 0.000143804 -0.000353966 9 1 -0.000037297 -0.000068193 -0.000173976 10 17 0.000091758 0.000136012 0.003238732 11 1 0.000051512 -0.000001206 -0.000201460 12 1 0.000008755 -0.000393778 0.000129363 13 6 0.000636793 0.002923066 -0.003151162 14 6 -0.001026993 -0.001055361 0.000650596 15 6 0.000637946 0.000434583 0.001320370 16 6 0.001022122 0.001884839 -0.000147848 17 6 -0.000209881 -0.000729932 0.000100159 18 6 -0.000159832 0.000743292 0.002444821 19 1 0.000080660 0.000484431 -0.000239835 20 1 -0.000026238 0.000186869 0.000060745 21 1 -0.000961384 -0.001349619 -0.000864859 22 1 0.000035937 -0.000017451 0.000005105 23 1 0.000136728 -0.000189143 -0.000003158 24 7 -0.000857419 -0.000859310 -0.001932769 25 6 0.000344273 0.000604575 0.000980087 26 6 0.000902604 0.000726572 -0.000375352 27 7 -0.000041425 -0.000558767 -0.001108515 28 6 -0.000624192 0.000168227 0.000410141 29 6 0.001114140 0.000329622 0.000108556 30 1 -0.000130155 -0.000001680 0.000074902 31 1 -0.000150296 0.000071842 -0.000245528 32 1 -0.000092384 -0.000150520 0.000100729 33 1 0.000008236 -0.000022401 -0.000043847 34 6 -0.000276671 -0.000600292 0.000418402 35 6 0.000862410 0.000343358 0.000030328 36 8 -0.000386906 -0.000392434 0.000139505 37 6 -0.000421327 -0.000142891 0.000427069 38 6 0.000981023 0.001118069 -0.000106815 39 8 0.000787499 0.000356043 -0.000055723 40 1 -0.000601300 -0.000012397 0.000464470 41 8 -0.000792555 -0.001572400 -0.000606359 42 1 -0.000126590 0.000141778 0.000030150 43 1 -0.000178505 0.000117977 0.000101215 44 1 0.000015051 0.000178554 -0.000214862 45 1 -0.000186652 0.000138073 0.000181145 46 1 -0.000083664 -0.000606625 -0.000281164 47 1 0.000123184 0.000109751 0.000057319 48 1 -0.000122953 0.000208264 0.000127032 49 1 -0.000080825 -0.000109461 0.000113904 50 1 -0.000292912 -0.000737467 -0.000670438 51 1 0.000025236 -0.000782818 0.000126985 52 1 -0.000136964 0.000417495 0.000314406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004525606 RMS 0.000827320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003386394 RMS 0.000541776 Search for a local minimum. Step number 1 out of a maximum of 296 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 --- 0.00242 0.00306 0.00334 0.00516 0.00686 Eigenvalues --- 0.00715 0.00860 0.00994 0.01002 0.01234 Eigenvalues --- 0.01337 0.01354 0.01370 0.01617 0.01658 Eigenvalues --- 0.02057 0.02067 0.02097 0.02101 0.02106 Eigenvalues --- 0.02117 0.02125 0.02139 0.02139 0.02149 Eigenvalues --- 0.02152 0.02154 0.02156 0.02158 0.02160 Eigenvalues --- 0.02165 0.02397 0.02444 0.02877 0.03785 Eigenvalues --- 0.04129 0.04434 0.04670 0.04808 0.04889 Eigenvalues --- 0.05479 0.05530 0.05686 0.05771 0.06119 Eigenvalues --- 0.06188 0.06228 0.06229 0.06791 0.07648 Eigenvalues --- 0.07740 0.08833 0.08954 0.09033 0.09068 Eigenvalues --- 0.09087 0.09344 0.09629 0.11455 0.11685 Eigenvalues --- 0.12650 0.12850 0.13941 0.14076 0.14386 Eigenvalues --- 0.15986 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16472 0.18806 0.19649 0.20016 Eigenvalues --- 0.20557 0.21947 0.21998 0.22000 0.22000 Eigenvalues --- 0.22031 0.22065 0.22967 0.23422 0.23992 Eigenvalues --- 0.24850 0.24965 0.24983 0.25000 0.25000 Eigenvalues --- 0.25000 0.28081 0.28553 0.28989 0.29179 Eigenvalues --- 0.29512 0.30366 0.30472 0.32829 0.32857 Eigenvalues --- 0.32947 0.33130 0.33159 0.33296 0.33300 Eigenvalues --- 0.33628 0.33642 0.33657 0.34018 0.34022 Eigenvalues --- 0.34049 0.34119 0.34306 0.34390 0.34396 Eigenvalues --- 0.35028 0.35072 0.35136 0.35161 0.35382 Eigenvalues --- 0.35389 0.35389 0.35391 0.35449 0.35507 Eigenvalues --- 0.36538 0.36560 0.36603 0.41579 0.41812 Eigenvalues --- 0.41844 0.41854 0.41986 0.44698 0.45301 Eigenvalues --- 0.45488 0.45922 0.45929 0.46261 0.46470 Eigenvalues --- 0.46551 0.46685 0.52046 0.55730 0.98786 RFO step: Lambda=-1.03168230D-03 EMin= 2.41876296D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08581090 RMS(Int)= 0.00227920 Iteration 2 RMS(Cart)= 0.00420517 RMS(Int)= 0.00003353 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00003326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89630 -0.00035 0.00000 -0.00121 -0.00121 2.89510 R2 2.90946 -0.00250 0.00000 -0.00874 -0.00874 2.90072 R3 2.78930 -0.00099 0.00000 -0.00282 -0.00282 2.78648 R4 2.07914 -0.00031 0.00000 -0.00091 -0.00091 2.07822 R5 2.64713 -0.00010 0.00000 -0.00012 -0.00012 2.64701 R6 2.65319 -0.00014 0.00000 -0.00024 -0.00024 2.65296 R7 2.63601 0.00031 0.00000 0.00069 0.00069 2.63670 R8 2.05558 -0.00004 0.00000 -0.00013 -0.00013 2.05546 R9 2.63490 -0.00102 0.00000 -0.00226 -0.00227 2.63263 R10 2.05048 -0.00005 0.00000 -0.00015 -0.00015 2.05033 R11 2.63762 -0.00068 0.00000 -0.00157 -0.00157 2.63605 R12 3.30940 0.00324 0.00000 0.01065 0.01065 3.32005 R13 2.63459 -0.00014 0.00000 -0.00032 -0.00032 2.63427 R14 2.05059 -0.00006 0.00000 -0.00017 -0.00017 2.05042 R15 2.05047 0.00051 0.00000 0.00144 0.00144 2.05192 R16 2.64316 0.00109 0.00000 0.00229 0.00230 2.64546 R17 2.65740 -0.00209 0.00000 -0.00485 -0.00484 2.65256 R18 2.64328 -0.00097 0.00000 -0.00203 -0.00203 2.64125 R19 2.05044 0.00005 0.00000 0.00014 0.00014 2.05058 R20 2.63161 0.00093 0.00000 0.00213 0.00212 2.63374 R21 2.05415 0.00001 0.00000 0.00002 0.00002 2.05417 R22 2.64126 -0.00033 0.00000 -0.00063 -0.00064 2.64062 R23 2.04860 0.00187 0.00000 0.00525 0.00525 2.05385 R24 2.63269 0.00020 0.00000 0.00034 0.00034 2.63303 R25 2.05455 -0.00004 0.00000 -0.00010 -0.00010 2.05444 R26 2.04953 0.00054 0.00000 0.00151 0.00151 2.05104 R27 2.76194 -0.00088 0.00000 -0.00129 -0.00130 2.76064 R28 2.75865 0.00036 0.00000 0.00158 0.00158 2.76023 R29 2.89008 -0.00009 0.00000 -0.00041 -0.00041 2.88967 R30 2.06677 0.00080 0.00000 0.00233 0.00233 2.06910 R31 2.08774 -0.00013 0.00000 -0.00040 -0.00040 2.08733 R32 2.77431 -0.00115 0.00000 -0.00381 -0.00381 2.77050 R33 2.06817 0.00023 0.00000 0.00066 0.00066 2.06882 R34 2.09353 -0.00007 0.00000 -0.00021 -0.00021 2.09332 R35 2.76955 -0.00024 0.00000 -0.00177 -0.00177 2.76778 R36 2.76450 -0.00097 0.00000 -0.00263 -0.00263 2.76186 R37 2.88890 -0.00019 0.00000 -0.00054 -0.00054 2.88836 R38 2.07248 -0.00015 0.00000 -0.00044 -0.00044 2.07204 R39 2.09303 0.00005 0.00000 0.00015 0.00015 2.09318 R40 2.08823 0.00006 0.00000 0.00019 0.00019 2.08842 R41 2.07299 -0.00011 0.00000 -0.00031 -0.00031 2.07268 R42 2.90026 0.00032 0.00000 0.00110 0.00110 2.90136 R43 2.07293 -0.00036 0.00000 -0.00106 -0.00106 2.07187 R44 2.09144 -0.00010 0.00000 -0.00032 -0.00032 2.09113 R45 2.69163 -0.00046 0.00000 -0.00110 -0.00110 2.69053 R46 2.06666 -0.00009 0.00000 -0.00026 -0.00026 2.06640 R47 2.07962 0.00016 0.00000 0.00047 0.00047 2.08009 R48 2.65628 -0.00019 0.00000 -0.00043 -0.00043 2.65584 R49 2.87032 -0.00003 0.00000 -0.00009 -0.00009 2.87023 R50 2.07938 0.00005 0.00000 0.00014 0.00014 2.07952 R51 2.08529 -0.00023 0.00000 -0.00067 -0.00067 2.08461 R52 2.54489 -0.00046 0.00000 -0.00083 -0.00083 2.54406 R53 2.29129 -0.00185 0.00000 -0.00187 -0.00187 2.28942 R54 1.84555 -0.00016 0.00000 -0.00031 -0.00031 1.84524 A1 2.00430 0.00119 0.00000 0.00032 0.00006 2.00436 A2 1.98935 0.00122 0.00000 -0.00152 -0.00173 1.98761 A3 1.84535 -0.00032 0.00000 0.01072 0.01065 1.85600 A4 1.95467 -0.00339 0.00000 -0.02497 -0.02504 1.92964 A5 1.83512 0.00102 0.00000 0.01513 0.01515 1.85028 A6 1.81295 0.00044 0.00000 0.00573 0.00584 1.81880 A7 2.08880 0.00036 0.00000 0.00112 0.00111 2.08990 A8 2.13889 -0.00047 0.00000 -0.00221 -0.00222 2.13667 A9 2.05439 0.00010 0.00000 0.00066 0.00066 2.05505 A10 2.12617 -0.00031 0.00000 -0.00108 -0.00108 2.12509 A11 2.08330 0.00027 0.00000 0.00122 0.00121 2.08452 A12 2.07371 0.00005 0.00000 -0.00014 -0.00015 2.07356 A13 2.07750 0.00002 0.00000 0.00006 0.00006 2.07756 A14 2.11001 -0.00022 0.00000 -0.00129 -0.00129 2.10872 A15 2.09567 0.00019 0.00000 0.00123 0.00122 2.09690 A16 2.10603 0.00033 0.00000 0.00106 0.00105 2.10708 A17 2.08929 -0.00017 0.00000 -0.00055 -0.00055 2.08874 A18 2.08786 -0.00016 0.00000 -0.00051 -0.00051 2.08735 A19 2.08254 0.00001 0.00000 -0.00014 -0.00014 2.08240 A20 2.09354 0.00017 0.00000 0.00116 0.00116 2.09470 A21 2.10709 -0.00018 0.00000 -0.00102 -0.00102 2.10608 A22 2.11973 -0.00016 0.00000 -0.00055 -0.00055 2.11918 A23 2.09192 -0.00004 0.00000 -0.00047 -0.00047 2.09145 A24 2.07124 0.00021 0.00000 0.00111 0.00111 2.07235 A25 2.13431 -0.00009 0.00000 0.00066 0.00053 2.13484 A26 2.08110 -0.00062 0.00000 -0.00145 -0.00159 2.07951 A27 2.06292 0.00075 0.00000 0.00342 0.00333 2.06625 A28 2.10946 -0.00037 0.00000 -0.00172 -0.00172 2.10775 A29 2.09318 0.00029 0.00000 0.00154 0.00152 2.09470 A30 2.08054 0.00007 0.00000 0.00018 0.00016 2.08070 A31 2.10152 -0.00028 0.00000 -0.00083 -0.00084 2.10069 A32 2.08429 0.00013 0.00000 0.00033 0.00033 2.08463 A33 2.09737 0.00016 0.00000 0.00050 0.00050 2.09787 A34 2.08194 0.00008 0.00000 0.00081 0.00079 2.08273 A35 2.10085 -0.00003 0.00000 -0.00036 -0.00036 2.10049 A36 2.10038 -0.00004 0.00000 -0.00042 -0.00042 2.09996 A37 2.09901 0.00003 0.00000 0.00008 0.00007 2.09908 A38 2.09456 0.00014 0.00000 0.00095 0.00095 2.09551 A39 2.08959 -0.00017 0.00000 -0.00101 -0.00100 2.08859 A40 2.11126 -0.00019 0.00000 -0.00144 -0.00142 2.10983 A41 2.06867 0.00009 0.00000 0.00066 0.00065 2.06932 A42 2.10325 0.00011 0.00000 0.00078 0.00077 2.10402 A43 2.04621 -0.00173 0.00000 -0.01380 -0.01380 2.03242 A44 1.99641 0.00100 0.00000 0.00205 0.00205 1.99846 A45 1.92280 0.00050 0.00000 0.00569 0.00567 1.92846 A46 1.91673 -0.00026 0.00000 0.00161 0.00159 1.91832 A47 1.90634 0.00001 0.00000 -0.00598 -0.00599 1.90035 A48 1.95780 -0.00037 0.00000 -0.00098 -0.00100 1.95680 A49 1.90937 -0.00010 0.00000 -0.00262 -0.00262 1.90676 A50 1.88645 0.00076 0.00000 0.00745 0.00745 1.89390 A51 1.88645 -0.00002 0.00000 0.00055 0.00054 1.88699 A52 1.92779 0.00018 0.00000 0.00013 0.00013 1.92792 A53 1.89637 -0.00015 0.00000 -0.00020 -0.00019 1.89618 A54 1.90893 -0.00001 0.00000 -0.00052 -0.00052 1.90840 A55 1.91010 0.00008 0.00000 -0.00073 -0.00073 1.90937 A56 1.94066 -0.00015 0.00000 0.00089 0.00089 1.94155 A57 1.87884 0.00005 0.00000 0.00041 0.00040 1.87924 A58 1.91117 0.00019 0.00000 0.00238 0.00238 1.91355 A59 1.97220 -0.00061 0.00000 -0.00184 -0.00186 1.97034 A60 1.94941 0.00051 0.00000 0.00562 0.00562 1.95503 A61 1.93153 0.00003 0.00000 -0.00079 -0.00079 1.93073 A62 1.89559 0.00008 0.00000 -0.00009 -0.00009 1.89550 A63 1.94852 -0.00005 0.00000 0.00083 0.00083 1.94936 A64 1.90600 -0.00017 0.00000 -0.00177 -0.00177 1.90424 A65 1.90002 0.00006 0.00000 0.00113 0.00114 1.90116 A66 1.88114 0.00004 0.00000 0.00064 0.00064 1.88178 A67 1.91974 -0.00064 0.00000 -0.00144 -0.00144 1.91830 A68 1.96176 0.00009 0.00000 -0.00087 -0.00087 1.96089 A69 1.89996 0.00025 0.00000 0.00061 0.00061 1.90057 A70 1.89979 0.00003 0.00000 -0.00051 -0.00051 1.89928 A71 1.90380 0.00026 0.00000 0.00022 0.00022 1.90402 A72 1.87765 0.00003 0.00000 0.00210 0.00210 1.87975 A73 1.96147 -0.00092 0.00000 -0.00412 -0.00411 1.95736 A74 1.87465 0.00001 0.00000 -0.00073 -0.00072 1.87393 A75 1.96544 0.00033 0.00000 0.00064 0.00064 1.96608 A76 1.89106 0.00068 0.00000 0.00537 0.00537 1.89643 A77 1.90183 0.00023 0.00000 0.00072 0.00072 1.90254 A78 1.86536 -0.00028 0.00000 -0.00155 -0.00155 1.86381 A79 1.95736 0.00108 0.00000 0.00515 0.00513 1.96250 A80 1.94089 -0.00041 0.00000 -0.00399 -0.00399 1.93691 A81 1.90900 0.00017 0.00000 0.00408 0.00406 1.91307 A82 1.83381 -0.00057 0.00000 -0.00590 -0.00589 1.82792 A83 1.93689 -0.00040 0.00000 0.00083 0.00080 1.93769 A84 1.88375 0.00006 0.00000 -0.00080 -0.00079 1.88296 A85 1.99774 -0.00012 0.00000 -0.00047 -0.00047 1.99726 A86 1.94875 0.00015 0.00000 0.00060 0.00060 1.94935 A87 1.95520 0.00005 0.00000 0.00058 0.00058 1.95578 A88 1.96524 -0.00004 0.00000 -0.00016 -0.00016 1.96508 A89 1.86975 -0.00016 0.00000 -0.00102 -0.00102 1.86873 A90 1.85381 -0.00008 0.00000 -0.00059 -0.00059 1.85322 A91 1.86462 0.00007 0.00000 0.00050 0.00050 1.86512 A92 1.98402 0.00027 0.00000 0.00149 0.00136 1.98538 A93 2.14039 0.00002 0.00000 0.00046 0.00034 2.14073 A94 2.15771 -0.00028 0.00000 -0.00069 -0.00081 2.15690 A95 1.84137 0.00018 0.00000 0.00111 0.00111 1.84247 D1 2.25174 0.00145 0.00000 0.01372 0.01377 2.26551 D2 -0.94148 0.00131 0.00000 0.00393 0.00399 -0.93749 D3 -1.74305 -0.00117 0.00000 -0.02455 -0.02460 -1.76764 D4 1.34692 -0.00131 0.00000 -0.03433 -0.03438 1.31255 D5 0.23704 -0.00023 0.00000 -0.01190 -0.01191 0.22513 D6 -2.95617 -0.00037 0.00000 -0.02169 -0.02169 -2.97786 D7 -0.36826 -0.00067 0.00000 -0.13494 -0.13492 -0.50318 D8 2.88107 -0.00113 0.00000 -0.16427 -0.16422 2.71685 D9 -2.67323 -0.00025 0.00000 -0.10836 -0.10848 -2.78172 D10 0.57609 -0.00071 0.00000 -0.13769 -0.13778 0.43831 D11 1.65233 0.00023 0.00000 -0.11194 -0.11188 1.54045 D12 -1.38153 -0.00023 0.00000 -0.14126 -0.14118 -1.52270 D13 -1.08775 0.00013 0.00000 -0.00360 -0.00369 -1.09143 D14 1.20272 0.00015 0.00000 -0.00716 -0.00723 1.19549 D15 1.22469 -0.00028 0.00000 -0.02888 -0.02880 1.19589 D16 -2.76803 -0.00025 0.00000 -0.03244 -0.03235 -2.80038 D17 -3.08706 -0.00034 0.00000 -0.01911 -0.01913 -3.10619 D18 -0.79660 -0.00031 0.00000 -0.02268 -0.02268 -0.81927 D19 3.09087 -0.00018 0.00000 -0.00927 -0.00928 3.08159 D20 -0.04978 -0.00030 0.00000 -0.01516 -0.01517 -0.06495 D21 -0.00157 -0.00003 0.00000 0.00013 0.00014 -0.00144 D22 3.14096 -0.00015 0.00000 -0.00576 -0.00576 3.13520 D23 -3.08610 0.00013 0.00000 0.00805 0.00804 -3.07806 D24 0.08201 0.00003 0.00000 0.00374 0.00374 0.08575 D25 0.00483 0.00000 0.00000 -0.00154 -0.00154 0.00329 D26 -3.11024 -0.00010 0.00000 -0.00585 -0.00584 -3.11609 D27 -0.00317 0.00004 0.00000 0.00106 0.00106 -0.00211 D28 3.13694 -0.00002 0.00000 -0.00128 -0.00128 3.13566 D29 3.13748 0.00016 0.00000 0.00693 0.00692 -3.13879 D30 -0.00560 0.00010 0.00000 0.00459 0.00459 -0.00101 D31 0.00482 -0.00001 0.00000 -0.00089 -0.00089 0.00393 D32 3.14149 -0.00003 0.00000 -0.00113 -0.00113 3.14036 D33 -3.13530 0.00004 0.00000 0.00143 0.00143 -3.13387 D34 0.00137 0.00003 0.00000 0.00119 0.00119 0.00256 D35 -0.00168 -0.00002 0.00000 -0.00047 -0.00047 -0.00214 D36 3.13481 0.00000 0.00000 0.00046 0.00046 3.13527 D37 -3.13835 0.00000 0.00000 -0.00023 -0.00023 -3.13857 D38 -0.00186 0.00001 0.00000 0.00070 0.00070 -0.00116 D39 -0.00327 0.00002 0.00000 0.00172 0.00171 -0.00155 D40 3.11211 0.00012 0.00000 0.00595 0.00595 3.11806 D41 -3.13972 0.00001 0.00000 0.00078 0.00078 -3.13894 D42 -0.02434 0.00010 0.00000 0.00501 0.00501 -0.01933 D43 -3.05679 -0.00013 0.00000 -0.01241 -0.01243 -3.06922 D44 0.08420 -0.00031 0.00000 -0.02130 -0.02133 0.06288 D45 -0.02186 0.00024 0.00000 0.01634 0.01636 -0.00550 D46 3.11913 0.00006 0.00000 0.00744 0.00747 3.12660 D47 3.06195 0.00019 0.00000 0.01378 0.01378 3.07573 D48 -0.08371 0.00016 0.00000 0.01317 0.01317 -0.07054 D49 0.02368 -0.00020 0.00000 -0.01419 -0.01420 0.00948 D50 -3.12198 -0.00023 0.00000 -0.01480 -0.01481 -3.13679 D51 0.00643 -0.00014 0.00000 -0.00832 -0.00831 -0.00188 D52 -3.13527 -0.00013 0.00000 -0.00713 -0.00712 3.14080 D53 -3.13457 0.00004 0.00000 0.00051 0.00051 -3.13406 D54 0.00692 0.00005 0.00000 0.00170 0.00170 0.00862 D55 0.00778 -0.00004 0.00000 -0.00239 -0.00238 0.00540 D56 -3.13941 0.00004 0.00000 0.00231 0.00232 -3.13709 D57 -3.13371 -0.00005 0.00000 -0.00359 -0.00358 -3.13729 D58 0.00228 0.00003 0.00000 0.00112 0.00112 0.00340 D59 -0.00599 0.00007 0.00000 0.00454 0.00454 -0.00145 D60 3.12932 0.00014 0.00000 0.00798 0.00798 3.13730 D61 3.14120 0.00000 0.00000 -0.00016 -0.00016 3.14104 D62 -0.00667 0.00006 0.00000 0.00328 0.00328 -0.00339 D63 -0.01000 0.00005 0.00000 0.00391 0.00391 -0.00610 D64 3.13574 0.00008 0.00000 0.00454 0.00453 3.14027 D65 3.13786 -0.00002 0.00000 0.00047 0.00047 3.13833 D66 0.00042 0.00001 0.00000 0.00110 0.00109 0.00151 D67 -2.93153 0.00034 0.00000 -0.01332 -0.01333 -2.94486 D68 -0.83759 0.00006 0.00000 -0.01924 -0.01924 -0.85683 D69 1.25352 -0.00020 0.00000 -0.02318 -0.02318 1.23034 D70 1.02791 0.00003 0.00000 -0.00875 -0.00876 1.01915 D71 3.12185 -0.00026 0.00000 -0.01467 -0.01467 3.10718 D72 -1.07023 -0.00051 0.00000 -0.01861 -0.01861 -1.08883 D73 2.91116 0.00091 0.00000 0.01890 0.01891 2.93007 D74 -1.25222 0.00056 0.00000 0.01664 0.01665 -1.23557 D75 0.82613 0.00082 0.00000 0.01912 0.01913 0.84526 D76 -1.02321 -0.00015 0.00000 0.00640 0.00640 -1.01681 D77 1.09660 -0.00050 0.00000 0.00414 0.00413 1.10073 D78 -3.10823 -0.00024 0.00000 0.00662 0.00662 -3.10161 D79 -1.02652 0.00024 0.00000 0.00753 0.00752 -1.01900 D80 -3.12188 0.00013 0.00000 0.00847 0.00846 -3.11342 D81 1.11485 0.00016 0.00000 0.00839 0.00838 1.12323 D82 -3.11861 0.00046 0.00000 0.01550 0.01550 -3.10311 D83 1.06921 0.00035 0.00000 0.01644 0.01644 1.08565 D84 -0.97724 0.00037 0.00000 0.01636 0.01636 -0.96088 D85 1.11440 0.00010 0.00000 0.01207 0.01207 1.12647 D86 -0.98096 -0.00001 0.00000 0.01300 0.01301 -0.96795 D87 -3.02741 0.00002 0.00000 0.01292 0.01293 -3.01448 D88 1.01320 -0.00001 0.00000 0.00101 0.00101 1.01421 D89 -3.08499 0.00036 0.00000 0.00886 0.00885 -3.07614 D90 3.10029 -0.00003 0.00000 0.00039 0.00039 3.10068 D91 -0.99789 0.00034 0.00000 0.00824 0.00823 -0.98966 D92 -1.10953 -0.00001 0.00000 0.00098 0.00098 -1.10854 D93 1.07548 0.00036 0.00000 0.00882 0.00882 1.08430 D94 -1.00891 -0.00026 0.00000 -0.00464 -0.00463 -1.01354 D95 -3.10101 -0.00012 0.00000 -0.00194 -0.00193 -3.10294 D96 1.11042 -0.00019 0.00000 -0.00317 -0.00316 1.10726 D97 3.07617 0.00002 0.00000 -0.00811 -0.00812 3.06806 D98 0.98407 0.00016 0.00000 -0.00541 -0.00541 0.97866 D99 -1.08768 0.00009 0.00000 -0.00664 -0.00665 -1.09433 D100 1.31889 -0.00018 0.00000 0.00096 0.00096 1.31985 D101 -2.88604 0.00011 0.00000 0.00468 0.00468 -2.88136 D102 -0.83703 -0.00004 0.00000 0.00269 0.00269 -0.83434 D103 -2.80013 0.00000 0.00000 0.00710 0.00709 -2.79304 D104 -0.72188 0.00030 0.00000 0.01081 0.01082 -0.71106 D105 1.32713 0.00015 0.00000 0.00883 0.00883 1.33596 D106 1.01825 -0.00017 0.00000 -0.00209 -0.00209 1.01615 D107 -1.13817 0.00011 0.00000 0.00027 0.00027 -1.13790 D108 3.10093 -0.00009 0.00000 -0.00208 -0.00208 3.09885 D109 3.10409 -0.00016 0.00000 -0.00380 -0.00380 3.10029 D110 0.94767 0.00012 0.00000 -0.00143 -0.00143 0.94624 D111 -1.09642 -0.00008 0.00000 -0.00378 -0.00378 -1.10020 D112 -1.12946 -0.00017 0.00000 -0.00338 -0.00338 -1.13284 D113 2.99731 0.00012 0.00000 -0.00102 -0.00102 2.99629 D114 0.95322 -0.00009 0.00000 -0.00337 -0.00337 0.94985 D115 3.12789 0.00022 0.00000 0.01024 0.01025 3.13814 D116 -1.10761 -0.00007 0.00000 0.00352 0.00351 -1.10409 D117 0.97129 -0.00014 0.00000 0.00267 0.00266 0.97395 D118 1.05926 0.00032 0.00000 0.01013 0.01014 1.06940 D119 3.10695 0.00004 0.00000 0.00341 0.00341 3.11036 D120 -1.09733 -0.00003 0.00000 0.00256 0.00255 -1.09478 D121 -0.96427 0.00016 0.00000 0.00866 0.00867 -0.95560 D122 1.08342 -0.00012 0.00000 0.00194 0.00194 1.08536 D123 -3.12087 -0.00019 0.00000 0.00109 0.00108 -3.11979 D124 -1.36976 -0.00055 0.00000 -0.02059 -0.02060 -1.39035 D125 2.80276 -0.00029 0.00000 -0.01486 -0.01485 2.78790 D126 0.77113 0.00015 0.00000 -0.01101 -0.01101 0.76012 D127 -3.01246 -0.00006 0.00000 -0.00414 -0.00414 -3.01659 D128 -0.91523 -0.00012 0.00000 -0.00463 -0.00463 -0.91986 D129 1.18702 -0.00003 0.00000 -0.00369 -0.00369 1.18333 D130 -0.34561 0.00026 0.00000 0.02810 0.02810 -0.31751 D131 2.84391 -0.00005 0.00000 -0.00034 -0.00034 2.84357 D132 -2.49229 0.00021 0.00000 0.02770 0.02770 -2.46459 D133 0.69722 -0.00010 0.00000 -0.00074 -0.00074 0.69648 D134 1.80286 0.00025 0.00000 0.02787 0.02787 1.83073 D135 -1.29081 -0.00006 0.00000 -0.00057 -0.00057 -1.29138 D136 -3.08485 -0.00081 0.00000 -0.04039 -0.04038 -3.12523 D137 0.00828 -0.00049 0.00000 -0.01159 -0.01160 -0.00332 Item Value Threshold Converged? Maximum Force 0.003386 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.465111 0.001800 NO RMS Displacement 0.086942 0.001200 NO Predicted change in Energy=-5.818292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257206 -0.834131 0.899051 2 6 0 -2.868795 0.501896 0.465376 3 6 0 -3.273184 1.428376 1.435000 4 6 0 -3.769537 2.685339 1.087888 5 6 0 -3.862346 3.027181 -0.259457 6 6 0 -3.470662 2.128131 -1.251497 7 6 0 -2.979548 0.876624 -0.883033 8 1 0 -2.698178 0.175837 -1.663258 9 1 0 -3.553365 2.404166 -2.297570 10 17 0 -4.486660 4.604795 -0.715578 11 1 0 -4.083591 3.389260 1.851472 12 1 0 -3.204809 1.164367 2.487956 13 6 0 -2.881462 -2.072770 0.241565 14 6 0 -4.215313 -2.102982 -0.182342 15 6 0 -4.775113 -3.275094 -0.698396 16 6 0 -4.009846 -4.435376 -0.801101 17 6 0 -2.678588 -4.417125 -0.376806 18 6 0 -2.122721 -3.249490 0.141881 19 1 0 -1.089572 -3.230488 0.473932 20 1 0 -2.071958 -5.316508 -0.447789 21 1 0 -4.444124 -5.345577 -1.206295 22 1 0 -5.813311 -3.274550 -1.020505 23 1 0 -4.830064 -1.212220 -0.104170 24 7 0 -0.786921 -0.878928 0.796451 25 6 0 -0.223101 -0.724970 -0.542406 26 6 0 1.266425 -1.070267 -0.523082 27 7 0 1.979958 -0.208893 0.424711 28 6 0 1.402411 -0.363830 1.761730 29 6 0 -0.086793 -0.019953 1.748024 30 1 0 -0.202772 1.052985 1.509917 31 1 0 -0.502613 -0.186216 2.749251 32 1 0 1.921397 0.315951 2.447884 33 1 0 1.529537 -1.395046 2.145594 34 6 0 3.423939 -0.434591 0.422166 35 6 0 4.104331 0.184112 -0.807271 36 8 0 5.512160 -0.028226 -0.813786 37 6 0 6.235852 0.846403 0.014754 38 6 0 7.734582 0.683521 -0.170210 39 8 0 8.085594 -0.475377 -0.758558 40 1 0 9.060919 -0.461543 -0.803502 41 8 0 8.533237 1.515762 0.200296 42 1 0 5.997873 1.901143 -0.189802 43 1 0 6.038022 0.675751 1.086497 44 1 0 3.748190 -0.284303 -1.728944 45 1 0 3.866675 1.257593 -0.859929 46 1 0 3.830778 0.038765 1.323542 47 1 0 3.687565 -1.507852 0.478033 48 1 0 1.673495 -0.920359 -1.528244 49 1 0 1.391692 -2.140376 -0.265679 50 1 0 -0.742383 -1.404717 -1.225884 51 1 0 -0.339637 0.303933 -0.926921 52 1 0 -2.455676 -0.930062 1.976479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2132128 0.0673795 0.0544550 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2479.1778793500 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.24D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000584 0.001028 0.000184 Ang= 0.14 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.62980393 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001142898 -0.000812939 0.000571114 2 6 0.000387461 -0.000146443 0.000090588 3 6 -0.000000251 0.000064587 -0.000302473 4 6 -0.000128914 -0.000069244 0.000774048 5 6 0.000120318 -0.000081275 -0.001873396 6 6 0.000079056 0.000059787 0.000442983 7 6 -0.000411149 -0.001032251 -0.000189576 8 1 0.000113636 -0.000422174 0.000183833 9 1 -0.000029961 -0.000049133 -0.000070329 10 17 0.000018007 0.000076735 0.000928341 11 1 0.000055357 0.000014326 -0.000078599 12 1 0.000023645 -0.000006644 0.000018876 13 6 -0.000507408 0.001286493 -0.002260041 14 6 0.000408470 -0.000451150 -0.000153578 15 6 0.000518001 0.000283507 0.000903357 16 6 -0.000113542 0.000682464 -0.000859302 17 6 -0.000629643 -0.001433216 0.000097429 18 6 -0.000307428 -0.001022726 0.000068204 19 1 0.000609674 -0.001179390 -0.000299711 20 1 -0.000082627 0.000023917 0.000013163 21 1 0.000034782 -0.000033694 0.000049890 22 1 -0.000029512 -0.000014828 -0.000065231 23 1 0.000139234 0.000494260 0.000756228 24 7 0.001074025 0.001446788 -0.000196968 25 6 -0.000557416 0.001294354 0.000800459 26 6 0.000599059 0.000191937 0.000782455 27 7 -0.000166858 -0.000353715 -0.000659795 28 6 -0.000305768 0.000231544 0.000293901 29 6 0.000003279 0.000388009 0.000329833 30 1 0.000072668 -0.000077428 -0.000079321 31 1 -0.000122726 -0.000194636 -0.000115290 32 1 0.000002641 0.000002769 -0.000055861 33 1 0.000015645 -0.000018777 -0.000026385 34 6 0.000107170 0.000178617 0.000284221 35 6 -0.000204681 0.000178787 -0.000161654 36 8 0.000257292 0.000001142 0.000055315 37 6 0.000649219 -0.000361164 -0.000793583 38 6 -0.002237316 0.000874720 0.001720461 39 8 0.000586183 -0.000122751 -0.000468228 40 1 -0.000022328 -0.000038564 0.000080142 41 8 0.000921366 -0.000351141 -0.000738293 42 1 -0.000175230 0.000177793 -0.000055388 43 1 0.000185291 -0.000266548 0.000313898 44 1 0.000013995 -0.000205200 0.000189286 45 1 0.000111502 -0.000024266 -0.000122478 46 1 0.000046945 0.000109343 -0.000192852 47 1 -0.000080325 0.000103190 -0.000012990 48 1 0.000035088 -0.000168014 -0.000091423 49 1 -0.000129460 0.000046033 -0.000229498 50 1 0.000051377 0.000701444 0.000250848 51 1 -0.000015300 0.000057817 -0.000459759 52 1 0.000160356 -0.000033052 0.000613131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260041 RMS 0.000552053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006948729 RMS 0.000857799 Search for a local minimum. Step number 2 out of a maximum of 296 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= 1.03D-04 DEPred=-5.82D-04 R=-1.77D-01 Trust test=-1.77D-01 RLast= 3.59D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00288 0.00306 0.00444 0.00509 0.00708 Eigenvalues --- 0.00782 0.00854 0.00985 0.01074 0.01216 Eigenvalues --- 0.01331 0.01363 0.01446 0.01615 0.01661 Eigenvalues --- 0.02055 0.02068 0.02092 0.02104 0.02111 Eigenvalues --- 0.02124 0.02133 0.02138 0.02143 0.02150 Eigenvalues --- 0.02152 0.02155 0.02156 0.02159 0.02160 Eigenvalues --- 0.02165 0.02317 0.02426 0.02883 0.04148 Eigenvalues --- 0.04224 0.04431 0.04672 0.04755 0.04908 Eigenvalues --- 0.05475 0.05522 0.05685 0.05762 0.06114 Eigenvalues --- 0.06154 0.06188 0.06209 0.06961 0.07651 Eigenvalues --- 0.07757 0.08851 0.08954 0.09033 0.09062 Eigenvalues --- 0.09095 0.09311 0.09654 0.11456 0.11719 Eigenvalues --- 0.12648 0.12811 0.13949 0.14074 0.14426 Eigenvalues --- 0.15867 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16035 0.16351 0.18804 0.19153 0.20518 Eigenvalues --- 0.20968 0.21816 0.21990 0.22000 0.22001 Eigenvalues --- 0.22033 0.22070 0.22965 0.23397 0.23975 Eigenvalues --- 0.24913 0.24990 0.24998 0.25000 0.25000 Eigenvalues --- 0.27546 0.28091 0.28983 0.29165 0.29503 Eigenvalues --- 0.29675 0.30465 0.31459 0.32834 0.32857 Eigenvalues --- 0.32947 0.33130 0.33164 0.33256 0.33321 Eigenvalues --- 0.33630 0.33642 0.33655 0.34018 0.34021 Eigenvalues --- 0.34048 0.34219 0.34307 0.34396 0.34411 Eigenvalues --- 0.35072 0.35136 0.35161 0.35263 0.35369 Eigenvalues --- 0.35382 0.35389 0.35401 0.35440 0.36344 Eigenvalues --- 0.36552 0.36577 0.37940 0.41719 0.41820 Eigenvalues --- 0.41849 0.41877 0.41984 0.44691 0.44951 Eigenvalues --- 0.45487 0.45872 0.45965 0.46234 0.46456 Eigenvalues --- 0.46551 0.46711 0.52044 0.55716 0.98551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.15021448D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42465 0.57535 Iteration 1 RMS(Cart)= 0.07637500 RMS(Int)= 0.00159287 Iteration 2 RMS(Cart)= 0.00270371 RMS(Int)= 0.00001874 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00001865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89510 -0.00010 0.00069 -0.00140 -0.00071 2.89439 R2 2.90072 0.00165 0.00503 -0.00668 -0.00166 2.89906 R3 2.78648 0.00302 0.00162 0.00070 0.00233 2.78881 R4 2.07822 0.00000 0.00053 -0.00096 -0.00043 2.07779 R5 2.64701 0.00000 0.00007 -0.00013 -0.00006 2.64695 R6 2.65296 0.00010 0.00014 -0.00016 -0.00002 2.65294 R7 2.63670 0.00015 -0.00040 0.00086 0.00046 2.63716 R8 2.05546 0.00001 0.00007 -0.00012 -0.00005 2.05541 R9 2.63263 -0.00039 0.00130 -0.00272 -0.00142 2.63122 R10 2.05033 0.00001 0.00009 -0.00015 -0.00006 2.05026 R11 2.63605 -0.00021 0.00090 -0.00183 -0.00092 2.63513 R12 3.32005 0.00093 -0.00613 0.01244 0.00631 3.32636 R13 2.63427 -0.00002 0.00018 -0.00036 -0.00017 2.63410 R14 2.05042 -0.00001 0.00010 -0.00019 -0.00009 2.05033 R15 2.05192 -0.00018 -0.00083 0.00129 0.00046 2.05238 R16 2.64546 0.00005 -0.00132 0.00246 0.00113 2.64659 R17 2.65256 0.00033 0.00278 -0.00469 -0.00191 2.65065 R18 2.64125 -0.00066 0.00117 -0.00278 -0.00161 2.63964 R19 2.05058 0.00066 -0.00008 0.00094 0.00086 2.05144 R20 2.63374 0.00028 -0.00122 0.00242 0.00121 2.63494 R21 2.05417 -0.00001 -0.00001 0.00001 -0.00001 2.05416 R22 2.64062 -0.00082 0.00037 -0.00143 -0.00106 2.63956 R23 2.05385 -0.00002 -0.00302 0.00547 0.00245 2.05630 R24 2.63303 0.00111 -0.00020 0.00140 0.00121 2.63424 R25 2.05444 0.00002 0.00006 -0.00009 -0.00003 2.05442 R26 2.05104 -0.00073 -0.00087 0.00071 -0.00016 2.05088 R27 2.76064 0.00153 0.00075 0.00053 0.00128 2.76192 R28 2.76023 0.00014 -0.00091 0.00196 0.00105 2.76129 R29 2.88967 -0.00012 0.00024 -0.00037 -0.00013 2.88954 R30 2.06910 -0.00055 -0.00134 0.00176 0.00042 2.06952 R31 2.08733 -0.00042 0.00023 -0.00095 -0.00072 2.08661 R32 2.77050 -0.00025 0.00219 -0.00443 -0.00223 2.76827 R33 2.06882 -0.00012 -0.00038 0.00053 0.00016 2.06898 R34 2.09332 0.00021 0.00012 0.00005 0.00017 2.09349 R35 2.76778 -0.00057 0.00102 -0.00264 -0.00163 2.76615 R36 2.76186 0.00014 0.00152 -0.00259 -0.00107 2.76079 R37 2.88836 0.00017 0.00031 -0.00056 -0.00024 2.88811 R38 2.07204 -0.00001 0.00025 -0.00046 -0.00021 2.07182 R39 2.09318 0.00003 -0.00009 0.00019 0.00011 2.09329 R40 2.08842 -0.00009 -0.00011 0.00008 -0.00003 2.08839 R41 2.07268 0.00000 0.00018 -0.00032 -0.00014 2.07254 R42 2.90136 -0.00015 -0.00063 0.00093 0.00030 2.90165 R43 2.07187 0.00009 0.00061 -0.00099 -0.00038 2.07149 R44 2.09113 0.00001 0.00018 -0.00032 -0.00014 2.09099 R45 2.69053 -0.00015 0.00063 -0.00130 -0.00067 2.68986 R46 2.06640 0.00007 0.00015 -0.00018 -0.00003 2.06637 R47 2.08009 -0.00010 -0.00027 0.00037 0.00010 2.08018 R48 2.65584 -0.00011 0.00025 -0.00055 -0.00031 2.65554 R49 2.87023 0.00019 0.00005 0.00018 0.00023 2.87045 R50 2.07952 -0.00003 -0.00008 0.00010 0.00003 2.07954 R51 2.08461 0.00014 0.00039 -0.00052 -0.00014 2.08448 R52 2.54406 -0.00007 0.00048 -0.00092 -0.00044 2.54362 R53 2.28942 -0.00010 0.00108 -0.00200 -0.00092 2.28849 R54 1.84524 -0.00006 0.00018 -0.00038 -0.00020 1.84504 A1 2.00436 -0.00400 -0.00003 -0.00615 -0.00604 1.99832 A2 1.98761 -0.00070 0.00100 0.00020 0.00133 1.98895 A3 1.85600 0.00052 -0.00613 0.00381 -0.00228 1.85373 A4 1.92964 0.00576 0.01440 -0.00947 0.00498 1.93461 A5 1.85028 -0.00042 -0.00872 0.01148 0.00274 1.85302 A6 1.81880 -0.00119 -0.00336 0.00296 -0.00047 1.81833 A7 2.08990 -0.00019 -0.00064 0.00103 0.00039 2.09030 A8 2.13667 0.00008 0.00128 -0.00199 -0.00071 2.13596 A9 2.05505 0.00014 -0.00038 0.00111 0.00072 2.05577 A10 2.12509 -0.00007 0.00062 -0.00129 -0.00067 2.12442 A11 2.08452 0.00007 -0.00070 0.00143 0.00074 2.08525 A12 2.07356 0.00001 0.00008 -0.00016 -0.00007 2.07349 A13 2.07756 -0.00022 -0.00004 -0.00036 -0.00040 2.07717 A14 2.10872 0.00002 0.00074 -0.00139 -0.00064 2.10808 A15 2.09690 0.00020 -0.00070 0.00173 0.00103 2.09793 A16 2.10708 0.00043 -0.00061 0.00182 0.00122 2.10830 A17 2.08874 -0.00022 0.00031 -0.00096 -0.00064 2.08810 A18 2.08735 -0.00020 0.00029 -0.00088 -0.00059 2.08676 A19 2.08240 -0.00012 0.00008 -0.00039 -0.00031 2.08209 A20 2.09470 0.00014 -0.00067 0.00155 0.00088 2.09559 A21 2.10608 -0.00002 0.00059 -0.00117 -0.00058 2.10549 A22 2.11918 -0.00015 0.00031 -0.00091 -0.00060 2.11858 A23 2.09145 0.00015 0.00027 -0.00017 0.00011 2.09156 A24 2.07235 0.00000 -0.00064 0.00111 0.00047 2.07282 A25 2.13484 -0.00626 -0.00031 -0.01049 -0.01073 2.12411 A26 2.07951 0.00695 0.00091 0.00979 0.01078 2.09029 A27 2.06625 -0.00072 -0.00192 0.00202 0.00015 2.06641 A28 2.10775 0.00080 0.00099 -0.00030 0.00068 2.10843 A29 2.09470 -0.00093 -0.00087 -0.00055 -0.00141 2.09329 A30 2.08070 0.00013 -0.00009 0.00082 0.00074 2.08144 A31 2.10069 -0.00007 0.00048 -0.00121 -0.00073 2.09996 A32 2.08463 0.00011 -0.00019 0.00072 0.00052 2.08515 A33 2.09787 -0.00004 -0.00029 0.00049 0.00020 2.09807 A34 2.08273 -0.00014 -0.00045 0.00042 -0.00002 2.08271 A35 2.10049 0.00001 0.00021 -0.00034 -0.00014 2.10035 A36 2.09996 0.00013 0.00024 -0.00008 0.00016 2.10012 A37 2.09908 0.00022 -0.00004 0.00056 0.00053 2.09962 A38 2.09551 -0.00012 -0.00055 0.00070 0.00015 2.09567 A39 2.08859 -0.00009 0.00058 -0.00126 -0.00069 2.08790 A40 2.10983 -0.00009 0.00082 -0.00144 -0.00063 2.10920 A41 2.06932 0.00036 -0.00037 0.00150 0.00111 2.07044 A42 2.10402 -0.00027 -0.00044 -0.00003 -0.00048 2.10354 A43 2.03242 0.00181 0.00794 -0.01123 -0.00332 2.02910 A44 1.99846 -0.00103 -0.00118 -0.00193 -0.00313 1.99533 A45 1.92846 -0.00087 -0.00326 0.00238 -0.00088 1.92758 A46 1.91832 0.00019 -0.00091 0.00252 0.00162 1.91994 A47 1.90035 0.00014 0.00344 -0.00438 -0.00094 1.89942 A48 1.95680 0.00014 0.00057 -0.00126 -0.00068 1.95612 A49 1.90676 -0.00003 0.00151 -0.00326 -0.00176 1.90500 A50 1.89390 -0.00044 -0.00429 0.00629 0.00200 1.89590 A51 1.88699 -0.00001 -0.00031 -0.00002 -0.00033 1.88666 A52 1.92792 0.00006 -0.00007 0.00083 0.00076 1.92868 A53 1.89618 -0.00005 0.00011 -0.00066 -0.00054 1.89563 A54 1.90840 0.00003 0.00030 -0.00027 0.00003 1.90844 A55 1.90937 -0.00011 0.00042 -0.00073 -0.00032 1.90906 A56 1.94155 0.00013 -0.00051 0.00101 0.00050 1.94205 A57 1.87924 -0.00007 -0.00023 -0.00025 -0.00048 1.87876 A58 1.91355 0.00009 -0.00137 0.00235 0.00098 1.91452 A59 1.97034 0.00015 0.00107 -0.00048 0.00059 1.97093 A60 1.95503 0.00000 -0.00323 0.00686 0.00362 1.95865 A61 1.93073 0.00020 0.00046 -0.00121 -0.00075 1.92998 A62 1.89550 -0.00014 0.00005 -0.00012 -0.00007 1.89542 A63 1.94936 0.00003 -0.00048 0.00113 0.00065 1.95001 A64 1.90424 -0.00002 0.00102 -0.00171 -0.00070 1.90354 A65 1.90116 -0.00008 -0.00065 0.00126 0.00061 1.90177 A66 1.88178 0.00001 -0.00037 0.00062 0.00025 1.88203 A67 1.91830 0.00028 0.00083 -0.00065 0.00018 1.91848 A68 1.96089 0.00006 0.00050 -0.00029 0.00021 1.96110 A69 1.90057 -0.00036 -0.00035 -0.00107 -0.00143 1.89914 A70 1.89928 0.00007 0.00030 0.00011 0.00040 1.89969 A71 1.90402 -0.00012 -0.00013 -0.00027 -0.00041 1.90361 A72 1.87975 0.00006 -0.00121 0.00224 0.00103 1.88078 A73 1.95736 -0.00008 0.00237 -0.00439 -0.00202 1.95533 A74 1.87393 0.00012 0.00041 -0.00032 0.00010 1.87403 A75 1.96608 0.00008 -0.00037 0.00109 0.00073 1.96680 A76 1.89643 -0.00008 -0.00309 0.00518 0.00209 1.89852 A77 1.90254 0.00001 -0.00041 0.00073 0.00032 1.90287 A78 1.86381 -0.00005 0.00089 -0.00199 -0.00110 1.86271 A79 1.96250 -0.00034 -0.00295 0.00472 0.00178 1.96428 A80 1.93691 0.00001 0.00229 -0.00391 -0.00162 1.93529 A81 1.91307 -0.00005 -0.00234 0.00352 0.00119 1.91425 A82 1.82792 0.00034 0.00339 -0.00459 -0.00120 1.82672 A83 1.93769 0.00008 -0.00046 0.00045 0.00001 1.93770 A84 1.88296 -0.00001 0.00046 -0.00083 -0.00037 1.88259 A85 1.99726 -0.00041 0.00027 -0.00119 -0.00092 1.99634 A86 1.94935 0.00015 -0.00034 0.00096 0.00062 1.94997 A87 1.95578 0.00005 -0.00033 0.00040 0.00007 1.95585 A88 1.96508 -0.00021 0.00009 -0.00040 -0.00031 1.96476 A89 1.86873 -0.00032 0.00059 -0.00223 -0.00164 1.86708 A90 1.85322 0.00039 0.00034 0.00097 0.00130 1.85452 A91 1.86512 -0.00005 -0.00029 0.00021 -0.00007 1.86505 A92 1.98538 0.00002 -0.00078 0.00110 0.00029 1.98567 A93 2.14073 -0.00015 -0.00019 -0.00023 -0.00046 2.14027 A94 2.15690 0.00011 0.00047 -0.00105 -0.00062 2.15628 A95 1.84247 -0.00005 -0.00064 0.00103 0.00040 1.84287 D1 2.26551 -0.00165 -0.00792 0.08109 0.07315 2.33865 D2 -0.93749 -0.00121 -0.00229 0.08406 0.08174 -0.85575 D3 -1.76764 0.00227 0.01415 0.06175 0.07593 -1.69171 D4 1.31255 0.00271 0.01978 0.06473 0.08453 1.39708 D5 0.22513 0.00079 0.00685 0.06780 0.07465 0.29978 D6 -2.97786 0.00122 0.01248 0.07077 0.08325 -2.89462 D7 -0.50318 0.00162 0.07763 -0.00819 0.06942 -0.43376 D8 2.71685 0.00201 0.09448 -0.02824 0.06622 2.78307 D9 -2.78172 0.00081 0.06242 0.00580 0.06829 -2.71343 D10 0.43831 0.00120 0.07927 -0.01424 0.06509 0.50340 D11 1.54045 -0.00027 0.06437 0.00074 0.06506 1.60552 D12 -1.52270 0.00013 0.08123 -0.01931 0.06186 -1.46084 D13 -1.09143 0.00126 0.00212 0.04143 0.04359 -1.04784 D14 1.19549 0.00071 0.00416 0.03136 0.03557 1.23105 D15 1.19589 0.00028 0.01657 0.02431 0.04083 1.23672 D16 -2.80038 -0.00027 0.01861 0.01424 0.03281 -2.76757 D17 -3.10619 0.00171 0.01101 0.03494 0.04595 -3.06024 D18 -0.81927 0.00116 0.01305 0.02488 0.03793 -0.78134 D19 3.08159 0.00019 0.00534 -0.00391 0.00144 3.08303 D20 -0.06495 0.00023 0.00873 -0.00891 -0.00017 -0.06512 D21 -0.00144 -0.00023 -0.00008 -0.00664 -0.00672 -0.00816 D22 3.13520 -0.00018 0.00331 -0.01164 -0.00833 3.12688 D23 -3.07806 -0.00019 -0.00463 0.00216 -0.00246 -3.08053 D24 0.08575 -0.00002 -0.00215 0.00069 -0.00146 0.08429 D25 0.00329 0.00023 0.00089 0.00507 0.00596 0.00925 D26 -3.11609 0.00040 0.00336 0.00360 0.00696 -3.10912 D27 -0.00211 0.00008 -0.00061 0.00356 0.00295 0.00084 D28 3.13566 0.00008 0.00073 0.00085 0.00158 3.13724 D29 -3.13879 0.00003 -0.00398 0.00853 0.00455 -3.13424 D30 -0.00101 0.00003 -0.00264 0.00581 0.00317 0.00216 D31 0.00393 0.00009 0.00051 0.00128 0.00179 0.00572 D32 3.14036 -0.00001 0.00065 -0.00153 -0.00088 3.13948 D33 -3.13387 0.00009 -0.00082 0.00398 0.00316 -3.13071 D34 0.00256 -0.00001 -0.00069 0.00118 0.00049 0.00305 D35 -0.00214 -0.00009 0.00027 -0.00277 -0.00251 -0.00465 D36 3.13527 -0.00017 -0.00026 -0.00363 -0.00390 3.13138 D37 -3.13857 0.00001 0.00013 0.00003 0.00016 -3.13841 D38 -0.00116 -0.00007 -0.00040 -0.00083 -0.00123 -0.00239 D39 -0.00155 -0.00007 -0.00099 -0.00049 -0.00148 -0.00303 D40 3.11806 -0.00024 -0.00342 0.00095 -0.00248 3.11558 D41 -3.13894 0.00001 -0.00045 0.00037 -0.00008 -3.13902 D42 -0.01933 -0.00016 -0.00288 0.00181 -0.00108 -0.02041 D43 -3.06922 -0.00022 0.00715 -0.01056 -0.00337 -3.07260 D44 0.06288 0.00013 0.01227 -0.01385 -0.00155 0.06133 D45 -0.00550 -0.00027 -0.00941 0.00968 0.00025 -0.00525 D46 3.12660 0.00007 -0.00430 0.00639 0.00207 3.12868 D47 3.07573 -0.00036 -0.00793 0.01072 0.00281 3.07854 D48 -0.07054 0.00012 -0.00758 0.01863 0.01107 -0.05947 D49 0.00948 0.00029 0.00817 -0.00795 0.00023 0.00971 D50 -3.13679 0.00077 0.00852 -0.00003 0.00849 -3.12830 D51 -0.00188 0.00008 0.00478 -0.00560 -0.00082 -0.00271 D52 3.14080 0.00014 0.00410 -0.00420 -0.00011 3.14068 D53 -3.13406 -0.00026 -0.00029 -0.00233 -0.00262 -3.13668 D54 0.00862 -0.00019 -0.00098 -0.00093 -0.00191 0.00671 D55 0.00540 0.00011 0.00137 -0.00047 0.00089 0.00629 D56 -3.13709 -0.00002 -0.00133 0.00148 0.00015 -3.13695 D57 -3.13729 0.00004 0.00206 -0.00188 0.00017 -3.13712 D58 0.00340 -0.00008 -0.00064 0.00007 -0.00057 0.00283 D59 -0.00145 -0.00009 -0.00261 0.00221 -0.00041 -0.00186 D60 3.13730 -0.00022 -0.00459 0.00387 -0.00072 3.13658 D61 3.14104 0.00004 0.00009 0.00025 0.00034 3.14138 D62 -0.00339 -0.00009 -0.00189 0.00192 0.00003 -0.00336 D63 -0.00610 -0.00012 -0.00225 0.00208 -0.00016 -0.00625 D64 3.14027 -0.00061 -0.00261 -0.00599 -0.00858 3.13169 D65 3.13833 0.00002 -0.00027 0.00042 0.00015 3.13848 D66 0.00151 -0.00047 -0.00063 -0.00765 -0.00827 -0.00676 D67 -2.94486 -0.00071 0.00767 -0.01974 -0.01207 -2.95692 D68 -0.85683 -0.00054 0.01107 -0.02489 -0.01382 -0.87065 D69 1.23034 -0.00038 0.01334 -0.02860 -0.01527 1.21507 D70 1.01915 -0.00004 0.00504 -0.00840 -0.00336 1.01579 D71 3.10718 0.00013 0.00844 -0.01355 -0.00511 3.10207 D72 -1.08883 0.00029 0.01070 -0.01726 -0.00656 -1.09539 D73 2.93007 -0.00066 -0.01088 0.02007 0.00919 2.93926 D74 -1.23557 -0.00033 -0.00958 0.01956 0.00997 -1.22560 D75 0.84526 -0.00046 -0.01101 0.02145 0.01044 0.85571 D76 -1.01681 0.00012 -0.00368 0.00422 0.00054 -1.01627 D77 1.10073 0.00045 -0.00238 0.00370 0.00133 1.10206 D78 -3.10161 0.00032 -0.00381 0.00560 0.00179 -3.09982 D79 -1.01900 -0.00017 -0.00433 0.00784 0.00351 -1.01549 D80 -3.11342 -0.00005 -0.00487 0.00865 0.00378 -3.10964 D81 1.12323 0.00005 -0.00482 0.00947 0.00465 1.12788 D82 -3.10311 -0.00044 -0.00892 0.01367 0.00475 -3.09836 D83 1.08565 -0.00031 -0.00946 0.01448 0.00502 1.09067 D84 -0.96088 -0.00022 -0.00941 0.01530 0.00589 -0.95499 D85 1.12647 -0.00016 -0.00695 0.01194 0.00499 1.13147 D86 -0.96795 -0.00003 -0.00749 0.01275 0.00526 -0.96269 D87 -3.01448 0.00006 -0.00744 0.01357 0.00613 -3.00835 D88 1.01421 -0.00008 -0.00058 -0.00067 -0.00125 1.01296 D89 -3.07614 0.00011 -0.00509 0.00982 0.00473 -3.07141 D90 3.10068 -0.00016 -0.00023 -0.00142 -0.00165 3.09903 D91 -0.98966 0.00002 -0.00474 0.00906 0.00432 -0.98534 D92 -1.10854 -0.00024 -0.00056 -0.00158 -0.00214 -1.11069 D93 1.08430 -0.00006 -0.00508 0.00891 0.00383 1.08813 D94 -1.01354 0.00013 0.00267 -0.00421 -0.00155 -1.01509 D95 -3.10294 0.00012 0.00111 -0.00130 -0.00019 -3.10313 D96 1.10726 0.00018 0.00182 -0.00267 -0.00085 1.10641 D97 3.06806 -0.00014 0.00467 -0.01043 -0.00576 3.06230 D98 0.97866 -0.00015 0.00311 -0.00752 -0.00440 0.97426 D99 -1.09433 -0.00009 0.00382 -0.00889 -0.00506 -1.09939 D100 1.31985 0.00003 -0.00055 0.00678 0.00623 1.32608 D101 -2.88136 -0.00004 -0.00269 0.01037 0.00767 -2.87369 D102 -0.83434 0.00002 -0.00155 0.00835 0.00680 -0.82754 D103 -2.79304 0.00027 -0.00408 0.01495 0.01087 -2.78217 D104 -0.71106 0.00020 -0.00622 0.01853 0.01231 -0.69875 D105 1.33596 0.00026 -0.00508 0.01652 0.01145 1.34740 D106 1.01615 0.00034 0.00120 0.00100 0.00220 1.01836 D107 -1.13790 0.00003 -0.00016 0.00171 0.00156 -1.13634 D108 3.09885 -0.00001 0.00120 -0.00088 0.00032 3.09917 D109 3.10029 0.00028 0.00218 -0.00097 0.00122 3.10151 D110 0.94624 -0.00003 0.00082 -0.00025 0.00057 0.94681 D111 -1.10020 -0.00007 0.00218 -0.00284 -0.00066 -1.10086 D112 -1.13284 0.00023 0.00195 -0.00048 0.00147 -1.13137 D113 2.99629 -0.00008 0.00059 0.00024 0.00082 2.99711 D114 0.94985 -0.00012 0.00194 -0.00235 -0.00041 0.94944 D115 3.13814 -0.00014 -0.00590 0.00960 0.00370 -3.14135 D116 -1.10409 0.00007 -0.00202 0.00428 0.00226 -1.10183 D117 0.97395 0.00004 -0.00153 0.00307 0.00155 0.97550 D118 1.06940 -0.00019 -0.00584 0.00930 0.00346 1.07286 D119 3.11036 0.00003 -0.00196 0.00398 0.00202 3.11238 D120 -1.09478 -0.00001 -0.00147 0.00277 0.00131 -1.09348 D121 -0.95560 -0.00008 -0.00499 0.00843 0.00344 -0.95216 D122 1.08536 0.00013 -0.00112 0.00312 0.00200 1.08736 D123 -3.11979 0.00009 -0.00062 0.00190 0.00129 -3.11850 D124 -1.39035 0.00009 0.01185 -0.02152 -0.00967 -1.40002 D125 2.78790 0.00005 0.00855 -0.01646 -0.00792 2.77998 D126 0.76012 -0.00016 0.00634 -0.01315 -0.00681 0.75330 D127 -3.01659 0.00014 0.00238 -0.00598 -0.00360 -3.02019 D128 -0.91986 -0.00014 0.00266 -0.00789 -0.00523 -0.92509 D129 1.18333 -0.00032 0.00212 -0.00762 -0.00549 1.17784 D130 -0.31751 -0.00042 -0.01617 0.01999 0.00382 -0.31368 D131 2.84357 0.00055 0.00020 0.02995 0.03015 2.87371 D132 -2.46459 -0.00035 -0.01594 0.02040 0.00446 -2.46013 D133 0.69648 0.00062 0.00043 0.03035 0.03078 0.72726 D134 1.83073 -0.00033 -0.01604 0.02072 0.00468 1.83541 D135 -1.29138 0.00064 0.00033 0.03067 0.03100 -1.26038 D136 -3.12523 0.00044 0.02323 -0.02361 -0.00038 -3.12561 D137 -0.00332 -0.00054 0.00667 -0.03366 -0.02698 -0.03030 Item Value Threshold Converged? Maximum Force 0.006949 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.370068 0.001800 NO RMS Displacement 0.076745 0.001200 NO Predicted change in Energy=-6.202952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.254185 -0.838088 0.902800 2 6 0 -2.847651 0.508673 0.478574 3 6 0 -3.146659 1.473439 1.449035 4 6 0 -3.623536 2.738591 1.103398 5 6 0 -3.806876 3.046825 -0.242003 6 6 0 -3.526743 2.107876 -1.234167 7 6 0 -3.052509 0.849353 -0.867840 8 1 0 -2.860403 0.116416 -1.645946 9 1 0 -3.682914 2.357425 -2.278454 10 17 0 -4.410629 4.636613 -0.696405 11 1 0 -3.854138 3.473047 1.867937 12 1 0 -3.011294 1.233917 2.501338 13 6 0 -2.909679 -2.058155 0.243041 14 6 0 -4.224323 -2.017118 -0.238077 15 6 0 -4.830706 -3.161641 -0.761065 16 6 0 -4.131278 -4.366681 -0.814861 17 6 0 -2.821070 -4.419404 -0.333596 18 6 0 -2.218786 -3.277836 0.192957 19 1 0 -1.204214 -3.316844 0.576295 20 1 0 -2.266217 -5.353762 -0.365381 21 1 0 -4.601814 -5.257458 -1.226168 22 1 0 -5.852460 -3.105422 -1.127756 23 1 0 -4.786338 -1.089118 -0.200229 24 7 0 -0.784266 -0.907078 0.791074 25 6 0 -0.226838 -0.700282 -0.544076 26 6 0 1.259870 -1.057675 -0.551329 27 7 0 1.986995 -0.248265 0.429529 28 6 0 1.417887 -0.458526 1.761660 29 6 0 -0.067301 -0.098211 1.774349 30 1 0 -0.173338 0.985413 1.585088 31 1 0 -0.477849 -0.305683 2.769962 32 1 0 1.948419 0.184204 2.474010 33 1 0 1.536712 -1.507414 2.097460 34 6 0 3.429132 -0.480295 0.401866 35 6 0 4.099608 0.203284 -0.798513 36 8 0 5.505504 -0.016107 -0.836280 37 6 0 6.245513 0.814371 0.022452 38 6 0 7.740943 0.650294 -0.187460 39 8 0 8.076917 -0.480095 -0.836398 40 1 0 9.051637 -0.470852 -0.892077 41 8 0 8.550947 1.443759 0.237833 42 1 0 6.014343 1.879162 -0.131706 43 1 0 6.057522 0.597121 1.087439 44 1 0 3.729343 -0.211435 -1.740111 45 1 0 3.867986 1.279385 -0.789246 46 1 0 3.845924 -0.060841 1.324885 47 1 0 3.688325 -1.555994 0.395488 48 1 0 1.661014 -0.863681 -1.551409 49 1 0 1.378151 -2.139898 -0.346185 50 1 0 -0.755360 -1.347580 -1.251895 51 1 0 -0.340156 0.344177 -0.883919 52 1 0 -2.447120 -0.932527 1.981133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2133340 0.0673416 0.0545020 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2478.9534841739 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.26D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003379 -0.001417 0.004785 Ang= -0.69 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63023328 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661188 -0.000709544 0.000257031 2 6 0.000061881 -0.000066064 0.000367542 3 6 -0.000138240 0.000169039 -0.000175729 4 6 0.000354406 0.000003665 0.000382676 5 6 0.000018415 -0.000085372 -0.000125083 6 6 -0.000314157 0.000053264 0.000339870 7 6 -0.000005463 0.000733137 0.000277076 8 1 0.000327635 0.000228653 0.000123314 9 1 -0.000016129 0.000013886 0.000037441 10 17 0.000004036 -0.000009522 -0.000362632 11 1 0.000017583 0.000013849 -0.000003233 12 1 -0.000005232 0.000002633 0.000011646 13 6 -0.000631433 0.000302886 -0.000135955 14 6 0.000396833 -0.001407429 -0.000540621 15 6 0.000039479 -0.000034078 0.000158278 16 6 -0.000564952 -0.000305403 -0.000659662 17 6 -0.000366569 -0.000699504 -0.000003146 18 6 0.000443476 -0.000201379 -0.000038348 19 1 -0.000096979 -0.000185397 0.000176863 20 1 -0.000008926 -0.000014752 -0.000010626 21 1 0.000489892 0.000623658 0.000420557 22 1 -0.000049701 -0.000047964 -0.000098866 23 1 0.000027804 -0.000153226 -0.000474403 24 7 0.001184170 0.001103528 -0.000351660 25 6 -0.000707045 0.000179261 0.000150623 26 6 0.000205256 -0.000174511 0.000473203 27 7 -0.000144738 -0.000152488 -0.000196016 28 6 -0.000091409 0.000265766 0.000292292 29 6 -0.000230671 0.000220543 0.000097060 30 1 0.000048055 0.000048119 -0.000085001 31 1 -0.000007090 -0.000098353 -0.000064301 32 1 0.000089073 0.000047782 -0.000119696 33 1 0.000023786 -0.000030055 0.000029768 34 6 0.000273043 0.000355051 0.000170312 35 6 -0.000643733 0.000053391 -0.000116671 36 8 0.000452670 0.000163861 0.000067362 37 6 -0.000135013 -0.000060789 -0.000248677 38 6 0.000486613 -0.000502665 -0.001114822 39 8 -0.000785989 -0.000083085 0.000399657 40 1 0.000251234 -0.000020555 -0.000167871 41 8 0.000194074 0.000650674 0.000683724 42 1 -0.000083697 -0.000014481 0.000117004 43 1 0.000102263 0.000025611 0.000177120 44 1 0.000020761 -0.000357512 0.000320208 45 1 0.000179919 -0.000125576 -0.000201576 46 1 0.000123125 0.000357099 -0.000129523 47 1 -0.000163101 0.000077123 -0.000019667 48 1 0.000024446 -0.000245860 -0.000095307 49 1 -0.000033991 -0.000035762 -0.000110398 50 1 0.000066441 0.000239488 0.000064879 51 1 -0.000131856 -0.000033951 -0.000133047 52 1 0.000110931 -0.000076686 0.000187029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407429 RMS 0.000338032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165502 RMS 0.000365749 Search for a local minimum. Step number 3 out of a maximum of 296 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= -4.29D-04 DEPred=-6.20D-04 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 2.5227D-01 8.4871D-01 Trust test= 6.92D-01 RLast= 2.83D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00229 0.00306 0.00472 0.00550 0.00705 Eigenvalues --- 0.00794 0.00848 0.00989 0.01154 0.01211 Eigenvalues --- 0.01355 0.01429 0.01575 0.01605 0.01691 Eigenvalues --- 0.02038 0.02072 0.02091 0.02104 0.02113 Eigenvalues --- 0.02124 0.02137 0.02139 0.02147 0.02151 Eigenvalues --- 0.02152 0.02156 0.02158 0.02160 0.02164 Eigenvalues --- 0.02210 0.02346 0.02429 0.02882 0.04155 Eigenvalues --- 0.04426 0.04551 0.04671 0.04883 0.05002 Eigenvalues --- 0.05474 0.05520 0.05691 0.05750 0.06108 Eigenvalues --- 0.06177 0.06193 0.06210 0.06925 0.07651 Eigenvalues --- 0.07776 0.08860 0.08964 0.09043 0.09055 Eigenvalues --- 0.09100 0.09331 0.09653 0.11462 0.11768 Eigenvalues --- 0.12654 0.12814 0.13951 0.14072 0.14439 Eigenvalues --- 0.15854 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16049 0.16326 0.18765 0.20238 0.20509 Eigenvalues --- 0.21083 0.21856 0.22000 0.22000 0.22031 Eigenvalues --- 0.22046 0.22244 0.23016 0.23920 0.23961 Eigenvalues --- 0.24969 0.24982 0.24999 0.24999 0.25374 Eigenvalues --- 0.28088 0.28470 0.28977 0.29159 0.29519 Eigenvalues --- 0.30115 0.30478 0.31703 0.32834 0.32857 Eigenvalues --- 0.32947 0.33124 0.33136 0.33186 0.33314 Eigenvalues --- 0.33633 0.33648 0.33656 0.34018 0.34031 Eigenvalues --- 0.34049 0.34231 0.34309 0.34399 0.34415 Eigenvalues --- 0.35071 0.35135 0.35161 0.35172 0.35382 Eigenvalues --- 0.35389 0.35398 0.35436 0.35576 0.36323 Eigenvalues --- 0.36571 0.36588 0.38654 0.41756 0.41830 Eigenvalues --- 0.41907 0.41926 0.42418 0.44587 0.44737 Eigenvalues --- 0.45490 0.45865 0.45989 0.46249 0.46446 Eigenvalues --- 0.46555 0.46738 0.52044 0.55736 0.98773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.91108487D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61929 0.23086 0.14984 Iteration 1 RMS(Cart)= 0.04976741 RMS(Int)= 0.00068125 Iteration 2 RMS(Cart)= 0.00121553 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89439 0.00090 0.00045 0.00081 0.00126 2.89565 R2 2.89906 0.00217 0.00194 0.00101 0.00294 2.90201 R3 2.78881 0.00161 -0.00046 0.00446 0.00400 2.79280 R4 2.07779 0.00008 0.00030 -0.00048 -0.00018 2.07761 R5 2.64695 0.00008 0.00004 0.00003 0.00008 2.64703 R6 2.65294 0.00019 0.00004 0.00020 0.00024 2.65318 R7 2.63716 0.00012 -0.00028 0.00074 0.00046 2.63762 R8 2.05541 -0.00001 0.00004 -0.00009 -0.00006 2.05535 R9 2.63122 -0.00003 0.00088 -0.00192 -0.00104 2.63017 R10 2.05026 0.00001 0.00005 -0.00007 -0.00002 2.05024 R11 2.63513 0.00000 0.00059 -0.00125 -0.00066 2.63447 R12 3.32636 -0.00036 -0.00400 0.00773 0.00373 3.33009 R13 2.63410 0.00016 0.00011 -0.00004 0.00008 2.63418 R14 2.05033 0.00003 0.00006 -0.00007 -0.00001 2.05032 R15 2.05238 -0.00036 -0.00039 0.00015 -0.00024 2.05214 R16 2.64659 0.00098 -0.00078 0.00287 0.00210 2.64869 R17 2.65065 0.00018 0.00145 -0.00254 -0.00109 2.64956 R18 2.63964 0.00010 0.00092 -0.00188 -0.00096 2.63867 R19 2.05144 -0.00042 -0.00035 0.00021 -0.00013 2.05131 R20 2.63494 -0.00013 -0.00078 0.00140 0.00063 2.63557 R21 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R22 2.63956 -0.00055 0.00050 -0.00196 -0.00146 2.63811 R23 2.05630 -0.00090 -0.00172 0.00203 0.00031 2.05661 R24 2.63424 0.00057 -0.00051 0.00198 0.00147 2.63571 R25 2.05442 0.00001 0.00003 -0.00003 0.00000 2.05441 R26 2.05088 -0.00027 -0.00016 -0.00031 -0.00048 2.05040 R27 2.76192 0.00068 -0.00029 0.00217 0.00187 2.76379 R28 2.76129 0.00014 -0.00064 0.00165 0.00101 2.76230 R29 2.88954 -0.00009 0.00011 -0.00033 -0.00022 2.88932 R30 2.06952 -0.00022 -0.00051 0.00050 0.00000 2.06951 R31 2.08661 -0.00013 0.00034 -0.00103 -0.00070 2.08591 R32 2.76827 0.00035 0.00142 -0.00250 -0.00108 2.76718 R33 2.06898 -0.00015 -0.00016 0.00003 -0.00013 2.06885 R34 2.09349 0.00012 -0.00003 0.00034 0.00031 2.09380 R35 2.76615 -0.00016 0.00088 -0.00229 -0.00140 2.76475 R36 2.76079 0.00044 0.00080 -0.00090 -0.00010 2.76069 R37 2.88811 0.00008 0.00017 -0.00025 -0.00007 2.88804 R38 2.07182 0.00008 0.00015 -0.00017 -0.00002 2.07181 R39 2.09329 -0.00002 -0.00006 0.00011 0.00004 2.09333 R40 2.08839 -0.00006 -0.00002 -0.00010 -0.00012 2.08827 R41 2.07254 0.00005 0.00010 -0.00011 -0.00001 2.07253 R42 2.90165 -0.00025 -0.00028 0.00003 -0.00025 2.90140 R43 2.07149 0.00028 0.00030 -0.00011 0.00019 2.07168 R44 2.09099 0.00005 0.00010 -0.00011 -0.00002 2.09097 R45 2.68986 0.00012 0.00042 -0.00072 -0.00030 2.68956 R46 2.06637 0.00014 0.00005 0.00015 0.00020 2.06658 R47 2.08018 -0.00017 -0.00011 -0.00010 -0.00021 2.07997 R48 2.65554 -0.00001 0.00018 -0.00040 -0.00022 2.65532 R49 2.87045 0.00010 -0.00007 0.00040 0.00032 2.87078 R50 2.07954 0.00010 -0.00003 0.00022 0.00019 2.07973 R51 2.08448 0.00002 0.00015 -0.00022 -0.00007 2.08441 R52 2.54362 0.00022 0.00029 -0.00038 -0.00009 2.54352 R53 2.28849 0.00080 0.00063 -0.00083 -0.00020 2.28830 R54 1.84504 0.00002 0.00012 -0.00024 -0.00012 1.84492 A1 1.99832 0.00183 0.00229 0.00216 0.00446 2.00278 A2 1.98895 -0.00195 -0.00025 -0.00209 -0.00235 1.98660 A3 1.85373 -0.00008 -0.00073 -0.00392 -0.00466 1.84907 A4 1.93461 0.00087 0.00186 0.00579 0.00765 1.94226 A5 1.85302 -0.00100 -0.00331 0.00010 -0.00320 1.84981 A6 1.81833 0.00015 -0.00070 -0.00304 -0.00375 1.81457 A7 2.09030 -0.00076 -0.00031 -0.00138 -0.00171 2.08859 A8 2.13596 0.00098 0.00060 0.00087 0.00146 2.13743 A9 2.05577 -0.00023 -0.00037 0.00020 -0.00017 2.05560 A10 2.12442 0.00023 0.00042 -0.00023 0.00019 2.12461 A11 2.08525 -0.00010 -0.00046 0.00067 0.00021 2.08546 A12 2.07349 -0.00012 0.00005 -0.00046 -0.00042 2.07308 A13 2.07717 -0.00022 0.00014 -0.00097 -0.00083 2.07634 A14 2.10808 0.00010 0.00044 -0.00063 -0.00020 2.10789 A15 2.09793 0.00012 -0.00058 0.00160 0.00102 2.09895 A16 2.10830 0.00027 -0.00062 0.00204 0.00142 2.10971 A17 2.08810 -0.00014 0.00033 -0.00105 -0.00072 2.08738 A18 2.08676 -0.00014 0.00030 -0.00099 -0.00069 2.08608 A19 2.08209 -0.00020 0.00014 -0.00084 -0.00071 2.08139 A20 2.09559 0.00008 -0.00051 0.00128 0.00077 2.09636 A21 2.10549 0.00013 0.00037 -0.00044 -0.00006 2.10543 A22 2.11858 0.00016 0.00031 -0.00019 0.00012 2.11870 A23 2.09156 -0.00012 0.00003 -0.00038 -0.00035 2.09121 A24 2.07282 -0.00004 -0.00035 0.00060 0.00026 2.07308 A25 2.12411 0.00118 0.00400 -0.00861 -0.00461 2.11950 A26 2.09029 -0.00018 -0.00386 0.00967 0.00578 2.09607 A27 2.06641 -0.00103 -0.00056 -0.00178 -0.00236 2.06405 A28 2.10843 0.00044 0.00000 0.00168 0.00168 2.11011 A29 2.09329 -0.00010 0.00031 -0.00139 -0.00108 2.09221 A30 2.08144 -0.00033 -0.00031 -0.00030 -0.00060 2.08084 A31 2.09996 0.00010 0.00040 -0.00075 -0.00035 2.09961 A32 2.08515 0.00007 -0.00025 0.00096 0.00071 2.08586 A33 2.09807 -0.00017 -0.00015 -0.00021 -0.00036 2.09771 A34 2.08271 -0.00011 -0.00011 -0.00043 -0.00054 2.08217 A35 2.10035 0.00003 0.00011 -0.00004 0.00007 2.10042 A36 2.10012 0.00008 0.00000 0.00046 0.00046 2.10058 A37 2.09962 0.00013 -0.00021 0.00075 0.00053 2.10014 A38 2.09567 -0.00008 -0.00020 0.00017 -0.00002 2.09564 A39 2.08790 -0.00005 0.00041 -0.00092 -0.00050 2.08739 A40 2.10920 0.00047 0.00045 0.00045 0.00090 2.11010 A41 2.07044 -0.00027 -0.00052 0.00043 -0.00008 2.07035 A42 2.10354 -0.00020 0.00007 -0.00090 -0.00082 2.10272 A43 2.02910 0.00017 0.00333 -0.00540 -0.00208 2.02703 A44 1.99533 0.00002 0.00088 -0.00295 -0.00206 1.99327 A45 1.92758 -0.00016 -0.00051 -0.00041 -0.00092 1.92666 A46 1.91994 -0.00017 -0.00085 0.00170 0.00085 1.92078 A47 1.89942 0.00008 0.00125 -0.00148 -0.00023 1.89919 A48 1.95612 0.00017 0.00041 -0.00027 0.00015 1.95626 A49 1.90500 0.00005 0.00106 -0.00260 -0.00154 1.90346 A50 1.89590 -0.00006 -0.00188 0.00319 0.00132 1.89722 A51 1.88666 -0.00007 0.00004 -0.00068 -0.00063 1.88603 A52 1.92868 0.00026 -0.00031 0.00183 0.00152 1.93020 A53 1.89563 -0.00018 0.00024 -0.00118 -0.00095 1.89469 A54 1.90844 -0.00007 0.00007 -0.00049 -0.00043 1.90801 A55 1.90906 0.00004 0.00023 0.00046 0.00069 1.90975 A56 1.94205 -0.00007 -0.00032 0.00028 -0.00005 1.94200 A57 1.87876 0.00000 0.00012 -0.00101 -0.00089 1.87788 A58 1.91452 -0.00012 -0.00073 0.00080 0.00007 1.91459 A59 1.97093 0.00033 0.00005 0.00164 0.00170 1.97263 A60 1.95865 -0.00014 -0.00222 0.00464 0.00242 1.96107 A61 1.92998 0.00006 0.00041 -0.00092 -0.00051 1.92947 A62 1.89542 -0.00002 0.00004 0.00035 0.00039 1.89582 A63 1.95001 0.00002 -0.00037 0.00071 0.00033 1.95034 A64 1.90354 0.00006 0.00053 -0.00053 -0.00001 1.90354 A65 1.90177 -0.00009 -0.00040 0.00038 -0.00002 1.90174 A66 1.88203 -0.00003 -0.00019 0.00001 -0.00018 1.88184 A67 1.91848 0.00019 0.00015 0.00074 0.00089 1.91937 A68 1.96110 0.00007 0.00005 0.00053 0.00058 1.96168 A69 1.89914 -0.00017 0.00045 -0.00217 -0.00172 1.89743 A70 1.89969 -0.00011 -0.00008 -0.00001 -0.00008 1.89960 A71 1.90361 -0.00003 0.00012 -0.00056 -0.00044 1.90317 A72 1.88078 0.00004 -0.00071 0.00145 0.00074 1.88152 A73 1.95533 0.00015 0.00139 -0.00236 -0.00097 1.95436 A74 1.87403 0.00019 0.00007 0.00127 0.00134 1.87537 A75 1.96680 -0.00002 -0.00037 0.00105 0.00068 1.96748 A76 1.89852 -0.00028 -0.00160 0.00177 0.00017 1.89869 A77 1.90287 -0.00008 -0.00023 -0.00007 -0.00030 1.90257 A78 1.86271 0.00003 0.00065 -0.00154 -0.00089 1.86182 A79 1.96428 -0.00082 -0.00145 0.00062 -0.00082 1.96346 A80 1.93529 0.00012 0.00121 -0.00137 -0.00016 1.93512 A81 1.91425 -0.00012 -0.00106 -0.00004 -0.00110 1.91316 A82 1.82672 0.00062 0.00134 0.00145 0.00279 1.82951 A83 1.93770 0.00030 -0.00012 -0.00024 -0.00035 1.93734 A84 1.88259 -0.00004 0.00026 -0.00044 -0.00018 1.88240 A85 1.99634 -0.00016 0.00042 -0.00140 -0.00098 1.99537 A86 1.94997 0.00026 -0.00033 0.00151 0.00118 1.95115 A87 1.95585 -0.00014 -0.00011 -0.00042 -0.00053 1.95531 A88 1.96476 -0.00002 0.00014 -0.00012 0.00002 1.96479 A89 1.86708 -0.00002 0.00078 -0.00191 -0.00113 1.86595 A90 1.85452 -0.00004 -0.00041 0.00132 0.00091 1.85544 A91 1.86505 -0.00004 -0.00005 -0.00045 -0.00050 1.86454 A92 1.98567 -0.00002 -0.00031 0.00072 0.00043 1.98609 A93 2.14027 -0.00031 0.00013 -0.00091 -0.00076 2.13950 A94 2.15628 0.00034 0.00036 0.00024 0.00062 2.15689 A95 1.84287 -0.00010 -0.00032 0.00025 -0.00007 1.84280 D1 2.33865 -0.00067 -0.02991 0.01451 -0.01540 2.32325 D2 -0.85575 -0.00101 -0.03172 0.00749 -0.02422 -0.87997 D3 -1.69171 0.00047 -0.02522 0.02294 -0.00229 -1.69400 D4 1.39708 0.00013 -0.02703 0.01592 -0.01111 1.38596 D5 0.29978 -0.00041 -0.02664 0.01576 -0.01087 0.28892 D6 -2.89462 -0.00074 -0.02844 0.00875 -0.01969 -2.91431 D7 -0.43376 -0.00089 -0.00621 -0.06089 -0.06710 -0.50086 D8 2.78307 -0.00039 -0.00060 -0.04945 -0.05004 2.73303 D9 -2.71343 -0.00057 -0.00974 -0.06522 -0.07497 -2.78839 D10 0.50340 -0.00007 -0.00414 -0.05377 -0.05791 0.44549 D11 1.60552 -0.00063 -0.00801 -0.06445 -0.07246 1.53305 D12 -1.46084 -0.00013 -0.00240 -0.05301 -0.05541 -1.51625 D13 -1.04784 -0.00084 -0.01604 0.03684 0.02081 -1.02703 D14 1.23105 -0.00089 -0.01246 0.02766 0.01521 1.24627 D15 1.23672 0.00081 -0.01123 0.04333 0.03210 1.26882 D16 -2.76757 0.00076 -0.00764 0.03416 0.02650 -2.74107 D17 -3.06024 0.00012 -0.01463 0.04442 0.02979 -3.03045 D18 -0.78134 0.00006 -0.01104 0.03524 0.02419 -0.75715 D19 3.08303 -0.00010 0.00084 -0.00623 -0.00538 3.07765 D20 -0.06512 -0.00015 0.00234 -0.01054 -0.00819 -0.07331 D21 -0.00816 0.00018 0.00254 0.00044 0.00298 -0.00518 D22 3.12688 0.00013 0.00403 -0.00386 0.00017 3.12705 D23 -3.08053 0.00019 -0.00027 0.00609 0.00583 -3.07470 D24 0.08429 0.00010 0.00000 0.00443 0.00443 0.08871 D25 0.00925 -0.00016 -0.00204 -0.00084 -0.00288 0.00637 D26 -3.10912 -0.00025 -0.00178 -0.00251 -0.00428 -3.11340 D27 0.00084 -0.00008 -0.00128 -0.00001 -0.00129 -0.00045 D28 3.13724 -0.00005 -0.00041 -0.00055 -0.00096 3.13628 D29 -3.13424 -0.00003 -0.00277 0.00426 0.00150 -3.13274 D30 0.00216 0.00000 -0.00190 0.00372 0.00182 0.00399 D31 0.00572 -0.00005 -0.00055 -0.00004 -0.00059 0.00513 D32 3.13948 0.00004 0.00050 0.00017 0.00067 3.14015 D33 -3.13071 -0.00008 -0.00142 0.00051 -0.00091 -3.13162 D34 0.00305 0.00001 -0.00037 0.00071 0.00035 0.00340 D35 -0.00465 0.00006 0.00102 -0.00035 0.00067 -0.00398 D36 3.13138 0.00010 0.00142 -0.00037 0.00105 3.13242 D37 -3.13841 -0.00002 -0.00003 -0.00056 -0.00058 -3.13900 D38 -0.00239 0.00002 0.00036 -0.00057 -0.00021 -0.00260 D39 -0.00303 0.00004 0.00031 0.00080 0.00111 -0.00192 D40 3.11558 0.00012 0.00005 0.00244 0.00249 3.11807 D41 -3.13902 0.00000 -0.00009 0.00081 0.00073 -3.13829 D42 -0.02041 0.00009 -0.00034 0.00245 0.00211 -0.01830 D43 -3.07260 0.00017 0.00315 0.00266 0.00572 -3.06687 D44 0.06133 0.00013 0.00379 0.00244 0.00616 0.06748 D45 -0.00525 -0.00029 -0.00255 -0.00815 -0.01069 -0.01593 D46 3.12868 -0.00032 -0.00191 -0.00837 -0.01025 3.11842 D47 3.07854 -0.00010 -0.00314 -0.00209 -0.00531 3.07324 D48 -0.05947 -0.00022 -0.00619 0.00249 -0.00377 -0.06324 D49 0.00971 0.00029 0.00204 0.00929 0.01133 0.02104 D50 -3.12830 0.00017 -0.00101 0.01387 0.01286 -3.11544 D51 -0.00271 0.00009 0.00156 0.00158 0.00313 0.00042 D52 3.14068 0.00006 0.00111 0.00118 0.00229 -3.14021 D53 -3.13668 0.00013 0.00092 0.00181 0.00270 -3.13399 D54 0.00671 0.00009 0.00047 0.00141 0.00186 0.00857 D55 0.00629 0.00010 0.00002 0.00401 0.00404 0.01033 D56 -3.13695 -0.00001 -0.00040 0.00008 -0.00032 -3.13727 D57 -3.13712 0.00014 0.00047 0.00442 0.00488 -3.13223 D58 0.00283 0.00003 0.00005 0.00048 0.00052 0.00335 D59 -0.00186 -0.00010 -0.00053 -0.00288 -0.00341 -0.00526 D60 3.13658 -0.00010 -0.00092 -0.00326 -0.00420 3.13239 D61 3.14138 0.00002 -0.00010 0.00105 0.00095 -3.14085 D62 -0.00336 0.00001 -0.00050 0.00068 0.00016 -0.00320 D63 -0.00625 -0.00011 -0.00053 -0.00387 -0.00442 -0.01067 D64 3.13169 0.00002 0.00259 -0.00854 -0.00598 3.12571 D65 3.13848 -0.00010 -0.00013 -0.00350 -0.00364 3.13484 D66 -0.00676 0.00002 0.00299 -0.00817 -0.00520 -0.01196 D67 -2.95692 -0.00010 0.00659 -0.01595 -0.00936 -2.96629 D68 -0.87065 -0.00009 0.00814 -0.01901 -0.01087 -0.88152 D69 1.21507 -0.00002 0.00929 -0.02100 -0.01172 1.20336 D70 1.01579 -0.00013 0.00259 -0.00606 -0.00346 1.01233 D71 3.10207 -0.00012 0.00414 -0.00912 -0.00497 3.09709 D72 -1.09539 -0.00004 0.00529 -0.01110 -0.00582 -1.10121 D73 2.93926 -0.00008 -0.00633 0.01296 0.00662 2.94588 D74 -1.22560 -0.00004 -0.00629 0.01383 0.00753 -1.21807 D75 0.85571 -0.00005 -0.00684 0.01452 0.00768 0.86338 D76 -1.01627 0.00002 -0.00116 0.00198 0.00082 -1.01545 D77 1.10206 0.00006 -0.00112 0.00286 0.00173 1.10380 D78 -3.09982 0.00005 -0.00167 0.00355 0.00188 -3.09794 D79 -1.01549 -0.00003 -0.00246 0.00504 0.00258 -1.01292 D80 -3.10964 -0.00013 -0.00271 0.00410 0.00140 -3.10825 D81 1.12788 0.00001 -0.00302 0.00626 0.00323 1.13111 D82 -3.09836 -0.00006 -0.00413 0.00741 0.00328 -3.09508 D83 1.09067 -0.00015 -0.00437 0.00648 0.00211 1.09278 D84 -0.95499 -0.00001 -0.00469 0.00863 0.00394 -0.95105 D85 1.13147 0.00003 -0.00371 0.00787 0.00416 1.13563 D86 -0.96269 -0.00006 -0.00395 0.00694 0.00298 -0.95970 D87 -3.00835 0.00008 -0.00427 0.00909 0.00482 -3.00353 D88 1.01296 0.00004 0.00032 -0.00097 -0.00065 1.01231 D89 -3.07141 0.00002 -0.00313 0.00700 0.00387 -3.06753 D90 3.09903 0.00001 0.00057 -0.00101 -0.00044 3.09859 D91 -0.98534 -0.00002 -0.00288 0.00696 0.00408 -0.98125 D92 -1.11069 -0.00001 0.00067 -0.00180 -0.00113 -1.11181 D93 1.08813 -0.00003 -0.00278 0.00618 0.00340 1.09153 D94 -1.01509 0.00018 0.00128 -0.00206 -0.00078 -1.01586 D95 -3.10313 0.00008 0.00036 -0.00107 -0.00071 -3.10384 D96 1.10641 0.00012 0.00080 -0.00173 -0.00094 1.10547 D97 3.06230 -0.00005 0.00341 -0.00828 -0.00487 3.05743 D98 0.97426 -0.00016 0.00249 -0.00729 -0.00480 0.96945 D99 -1.09939 -0.00012 0.00292 -0.00796 -0.00503 -1.10442 D100 1.32608 0.00015 -0.00252 0.01356 0.01104 1.33712 D101 -2.87369 0.00002 -0.00362 0.01515 0.01153 -2.86216 D102 -0.82754 0.00016 -0.00299 0.01467 0.01168 -0.81586 D103 -2.78217 0.00015 -0.00520 0.01961 0.01441 -2.76775 D104 -0.69875 0.00001 -0.00631 0.02121 0.01490 -0.68385 D105 1.34740 0.00015 -0.00568 0.02073 0.01505 1.36245 D106 1.01836 0.00009 -0.00052 0.00235 0.00182 1.02018 D107 -1.13634 -0.00005 -0.00063 0.00121 0.00058 -1.13577 D108 3.09917 -0.00002 0.00019 -0.00020 -0.00002 3.09916 D109 3.10151 0.00014 0.00011 0.00188 0.00199 3.10350 D110 0.94681 0.00001 0.00000 0.00075 0.00075 0.94755 D111 -1.10086 0.00003 0.00082 -0.00067 0.00015 -1.10071 D112 -1.13137 0.00008 -0.00005 0.00181 0.00175 -1.12962 D113 2.99711 -0.00005 -0.00016 0.00067 0.00051 2.99762 D114 0.94944 -0.00003 0.00066 -0.00074 -0.00008 0.94936 D115 -3.14135 -0.00016 -0.00294 0.00403 0.00108 -3.14026 D116 -1.10183 0.00017 -0.00139 0.00535 0.00396 -1.09787 D117 0.97550 0.00012 -0.00099 0.00392 0.00294 0.97844 D118 1.07286 -0.00030 -0.00284 0.00275 -0.00009 1.07278 D119 3.11238 0.00003 -0.00128 0.00407 0.00279 3.11517 D120 -1.09348 -0.00002 -0.00088 0.00265 0.00177 -1.09171 D121 -0.95216 -0.00014 -0.00261 0.00365 0.00104 -0.95112 D122 1.08736 0.00019 -0.00105 0.00497 0.00392 1.09128 D123 -3.11850 0.00014 -0.00065 0.00354 0.00290 -3.11560 D124 -1.40002 0.00028 0.00677 -0.00840 -0.00163 -1.40165 D125 2.77998 0.00018 0.00524 -0.00800 -0.00276 2.77722 D126 0.75330 -0.00025 0.00424 -0.00817 -0.00393 0.74937 D127 -3.02019 -0.00009 0.00199 -0.00798 -0.00599 -3.02618 D128 -0.92509 -0.00004 0.00268 -0.00967 -0.00699 -0.93208 D129 1.17784 -0.00020 0.00264 -0.01065 -0.00801 1.16983 D130 -0.31368 0.00022 -0.00567 0.02705 0.02138 -0.29230 D131 2.87371 -0.00018 -0.01143 0.02571 0.01429 2.88800 D132 -2.46013 0.00025 -0.00585 0.02792 0.02208 -2.43806 D133 0.72726 -0.00015 -0.01161 0.02659 0.01498 0.74225 D134 1.83541 0.00033 -0.00596 0.02870 0.02274 1.85815 D135 -1.26038 -0.00008 -0.01172 0.02736 0.01565 -1.24473 D136 -3.12561 0.00007 0.00619 -0.01298 -0.00679 -3.13240 D137 -0.03030 0.00046 0.01201 -0.01167 0.00034 -0.02996 Item Value Threshold Converged? Maximum Force 0.002166 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.311593 0.001800 NO RMS Displacement 0.049986 0.001200 NO Predicted change in Energy=-1.742466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264628 -0.836830 0.880924 2 6 0 -2.835608 0.522666 0.464107 3 6 0 -3.120524 1.484264 1.441983 4 6 0 -3.570245 2.762136 1.105880 5 6 0 -3.738305 3.085938 -0.237286 6 6 0 -3.469843 2.152443 -1.237300 7 6 0 -3.022945 0.881243 -0.880343 8 1 0 -2.837367 0.153065 -1.664302 9 1 0 -3.613280 2.415398 -2.280117 10 17 0 -4.307364 4.693801 -0.680376 11 1 0 -3.790988 3.493405 1.876342 12 1 0 -2.998244 1.231758 2.492821 13 6 0 -2.948737 -2.048208 0.230647 14 6 0 -4.293500 -2.004698 -0.162134 15 6 0 -4.929098 -3.139253 -0.670592 16 6 0 -4.231147 -4.340253 -0.795512 17 6 0 -2.894978 -4.398724 -0.395360 18 6 0 -2.263285 -3.266115 0.117967 19 1 0 -1.229255 -3.312628 0.443386 20 1 0 -2.341503 -5.330675 -0.479188 21 1 0 -4.724649 -5.223943 -1.195466 22 1 0 -5.972495 -3.079735 -0.969565 23 1 0 -4.855315 -1.080901 -0.065781 24 7 0 -0.793819 -0.926634 0.767740 25 6 0 -0.234518 -0.692773 -0.563238 26 6 0 1.249540 -1.060205 -0.580248 27 7 0 1.984069 -0.282882 0.420002 28 6 0 1.414705 -0.522468 1.746242 29 6 0 -0.067012 -0.148794 1.769444 30 1 0 -0.162972 0.940174 1.607865 31 1 0 -0.478505 -0.378386 2.759792 32 1 0 1.951561 0.096457 2.474737 33 1 0 1.523899 -1.580786 2.054687 34 6 0 3.425081 -0.520171 0.382657 35 6 0 4.096889 0.206907 -0.790948 36 8 0 5.501411 -0.018194 -0.838886 37 6 0 6.245566 0.775998 0.049872 38 6 0 7.740710 0.607988 -0.160210 39 8 0 8.069751 -0.487999 -0.868867 40 1 0 9.044495 -0.482181 -0.923458 41 8 0 8.554947 1.372557 0.307518 42 1 0 6.023941 1.847394 -0.069277 43 1 0 6.051101 0.525191 1.106250 44 1 0 3.720844 -0.166729 -1.747462 45 1 0 3.871447 1.282883 -0.736807 46 1 0 3.845367 -0.139559 1.320918 47 1 0 3.680105 -1.595767 0.333777 48 1 0 1.650624 -0.844001 -1.575710 49 1 0 1.359797 -2.148492 -0.403853 50 1 0 -0.766768 -1.320903 -1.285384 51 1 0 -0.342354 0.359176 -0.879768 52 1 0 -2.453634 -0.925668 1.960330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2122898 0.0674887 0.0544883 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.7101024538 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003157 -0.000018 0.004638 Ang= -0.64 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63037299 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269257 -0.000109833 -0.000313579 2 6 -0.000324377 0.000132529 0.000040376 3 6 -0.000014064 -0.000135628 0.000061782 4 6 0.000527282 -0.000060043 -0.000082997 5 6 -0.000083328 0.000109362 0.001104722 6 6 -0.000452462 -0.000064485 0.000026399 7 6 0.000095347 -0.000219175 -0.000151518 8 1 0.000189613 -0.000082280 0.000009807 9 1 0.000031271 0.000023456 0.000054438 10 17 -0.000003157 -0.000091580 -0.001050531 11 1 -0.000025713 0.000005109 0.000030683 12 1 -0.000005057 0.000113930 -0.000010082 13 6 -0.000012275 0.000040995 -0.000148819 14 6 0.000165661 -0.000129393 0.000039513 15 6 0.000088648 0.000067781 0.000164899 16 6 -0.000475471 -0.000594930 -0.000697413 17 6 -0.000213067 -0.000357164 -0.000003847 18 6 -0.000045310 0.000288804 0.000069142 19 1 -0.000053932 -0.000037158 0.000069502 20 1 0.000024281 0.000014454 -0.000020193 21 1 0.000493492 0.000739123 0.000488854 22 1 0.000000339 -0.000011148 -0.000036413 23 1 -0.000116413 0.000188000 0.000256672 24 7 0.000314642 0.000277001 0.000312787 25 6 -0.000406488 -0.000010844 -0.000234256 26 6 -0.000010266 -0.000213676 0.000138933 27 7 -0.000139725 0.000031259 0.000126126 28 6 0.000070715 0.000054909 0.000162218 29 6 -0.000114548 -0.000076169 -0.000030078 30 1 0.000007910 0.000023507 -0.000070708 31 1 0.000063239 0.000032135 0.000017852 32 1 0.000101032 0.000007074 -0.000088109 33 1 0.000063504 -0.000030444 0.000032872 34 6 0.000184384 0.000227664 -0.000046864 35 6 -0.000366427 0.000021486 0.000043878 36 8 0.000237292 0.000188849 -0.000006449 37 6 0.000014473 -0.000072726 -0.000351356 38 6 -0.000053940 -0.000709201 -0.000730917 39 8 -0.000649222 -0.000058875 0.000391140 40 1 0.000275768 0.000018219 -0.000263516 41 8 0.000404064 0.000740889 0.000514795 42 1 -0.000051961 -0.000017333 0.000129151 43 1 0.000067017 0.000111962 0.000170175 44 1 0.000001239 -0.000224134 0.000210026 45 1 0.000092152 -0.000135012 -0.000097988 46 1 0.000075170 0.000254212 -0.000031557 47 1 -0.000126279 -0.000019879 0.000020995 48 1 -0.000030736 -0.000091164 -0.000101082 49 1 0.000000920 0.000023618 -0.000104965 50 1 0.000013561 0.000075316 0.000110707 51 1 -0.000109596 0.000121045 -0.000115631 52 1 0.000011543 -0.000380412 -0.000009576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104722 RMS 0.000257021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053825 RMS 0.000175561 Search for a local minimum. Step number 4 out of a maximum of 296 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= -1.40D-04 DEPred=-1.74D-04 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.2426D-01 5.6330D-01 Trust test= 8.02D-01 RLast= 1.88D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00165 0.00306 0.00470 0.00686 0.00721 Eigenvalues --- 0.00798 0.00851 0.00993 0.01171 0.01224 Eigenvalues --- 0.01370 0.01446 0.01591 0.01645 0.01741 Eigenvalues --- 0.02071 0.02081 0.02098 0.02113 0.02122 Eigenvalues --- 0.02130 0.02138 0.02143 0.02148 0.02152 Eigenvalues --- 0.02153 0.02156 0.02159 0.02160 0.02163 Eigenvalues --- 0.02248 0.02403 0.02518 0.02878 0.04158 Eigenvalues --- 0.04441 0.04592 0.04667 0.04863 0.04988 Eigenvalues --- 0.05472 0.05520 0.05685 0.05747 0.06099 Eigenvalues --- 0.06181 0.06198 0.06306 0.06907 0.07646 Eigenvalues --- 0.07781 0.08866 0.08984 0.09050 0.09054 Eigenvalues --- 0.09097 0.09323 0.09656 0.11472 0.11742 Eigenvalues --- 0.12657 0.12834 0.13963 0.14101 0.14462 Eigenvalues --- 0.15872 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16018 Eigenvalues --- 0.16058 0.16371 0.18744 0.20394 0.20751 Eigenvalues --- 0.21474 0.21855 0.22000 0.22002 0.22034 Eigenvalues --- 0.22052 0.22253 0.22988 0.23901 0.24108 Eigenvalues --- 0.24938 0.24994 0.24999 0.25031 0.25328 Eigenvalues --- 0.28089 0.28601 0.28989 0.29474 0.29655 Eigenvalues --- 0.30451 0.30600 0.32173 0.32831 0.32857 Eigenvalues --- 0.32947 0.33093 0.33133 0.33196 0.33314 Eigenvalues --- 0.33632 0.33649 0.33662 0.34018 0.34034 Eigenvalues --- 0.34051 0.34234 0.34309 0.34399 0.34427 Eigenvalues --- 0.35071 0.35136 0.35161 0.35289 0.35382 Eigenvalues --- 0.35389 0.35401 0.35599 0.35783 0.36150 Eigenvalues --- 0.36573 0.36594 0.37370 0.41818 0.41868 Eigenvalues --- 0.41879 0.41953 0.42303 0.44540 0.44730 Eigenvalues --- 0.45497 0.45942 0.45999 0.46264 0.46433 Eigenvalues --- 0.46554 0.46586 0.52049 0.55748 0.99152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.07237363D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85115 0.10347 0.01961 0.02578 Iteration 1 RMS(Cart)= 0.02666770 RMS(Int)= 0.00023574 Iteration 2 RMS(Cart)= 0.00038322 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89565 0.00003 -0.00012 0.00063 0.00051 2.89616 R2 2.90201 -0.00014 -0.00014 0.00036 0.00022 2.90223 R3 2.79280 0.00046 -0.00063 0.00333 0.00270 2.79550 R4 2.07761 0.00010 0.00007 0.00002 0.00009 2.07770 R5 2.64703 0.00012 -0.00001 0.00020 0.00020 2.64722 R6 2.65318 -0.00016 -0.00003 -0.00023 -0.00026 2.65292 R7 2.63762 -0.00001 -0.00011 0.00035 0.00024 2.63786 R8 2.05535 0.00000 0.00001 -0.00005 -0.00004 2.05531 R9 2.63017 0.00034 0.00028 -0.00027 0.00000 2.63018 R10 2.05024 0.00000 0.00001 -0.00004 -0.00003 2.05021 R11 2.63447 0.00026 0.00018 -0.00011 0.00007 2.63454 R12 3.33009 -0.00105 -0.00112 0.00081 -0.00030 3.32979 R13 2.63418 0.00009 0.00000 0.00016 0.00016 2.63434 R14 2.05032 0.00000 0.00001 -0.00003 -0.00002 2.05030 R15 2.05214 -0.00016 -0.00002 -0.00035 -0.00037 2.05177 R16 2.64869 -0.00002 -0.00042 0.00144 0.00102 2.64971 R17 2.64956 0.00000 0.00037 -0.00122 -0.00085 2.64871 R18 2.63867 -0.00008 0.00027 -0.00103 -0.00077 2.63791 R19 2.05131 0.00018 -0.00002 0.00044 0.00042 2.05173 R20 2.63557 0.00017 -0.00020 0.00095 0.00075 2.63632 R21 2.05416 -0.00001 0.00000 -0.00001 -0.00002 2.05415 R22 2.63811 -0.00012 0.00028 -0.00119 -0.00090 2.63720 R23 2.05661 -0.00101 -0.00029 -0.00147 -0.00176 2.05485 R24 2.63571 0.00027 -0.00028 0.00147 0.00119 2.63689 R25 2.05441 0.00001 0.00000 0.00001 0.00002 2.05443 R26 2.05040 -0.00008 0.00004 -0.00034 -0.00030 2.05009 R27 2.76379 0.00041 -0.00030 0.00184 0.00154 2.76533 R28 2.76230 0.00008 -0.00024 0.00099 0.00075 2.76304 R29 2.88932 -0.00002 0.00005 -0.00037 -0.00032 2.88900 R30 2.06951 -0.00008 -0.00008 0.00005 -0.00003 2.06949 R31 2.08591 -0.00007 0.00015 -0.00067 -0.00052 2.08539 R32 2.76718 0.00028 0.00036 -0.00053 -0.00017 2.76701 R33 2.06885 -0.00004 0.00000 -0.00010 -0.00010 2.06875 R34 2.09380 0.00009 -0.00005 0.00040 0.00035 2.09415 R35 2.76475 0.00015 0.00033 -0.00062 -0.00029 2.76446 R36 2.76069 0.00029 0.00013 0.00027 0.00040 2.76110 R37 2.88804 0.00002 0.00004 0.00010 0.00014 2.88818 R38 2.07181 0.00007 0.00002 0.00009 0.00011 2.07192 R39 2.09333 -0.00002 -0.00002 0.00000 -0.00001 2.09332 R40 2.08827 -0.00006 0.00001 -0.00020 -0.00019 2.08808 R41 2.07253 0.00003 0.00002 0.00004 0.00005 2.07258 R42 2.90140 -0.00008 0.00000 -0.00024 -0.00025 2.90115 R43 2.07168 0.00018 0.00002 0.00042 0.00044 2.07212 R44 2.09097 0.00002 0.00002 0.00000 0.00002 2.09099 R45 2.68956 0.00022 0.00010 0.00010 0.00021 2.68976 R46 2.06658 0.00010 -0.00002 0.00033 0.00031 2.06689 R47 2.07997 -0.00009 0.00001 -0.00030 -0.00028 2.07969 R48 2.65532 -0.00001 0.00006 -0.00021 -0.00015 2.65516 R49 2.87078 0.00004 -0.00006 0.00031 0.00025 2.87103 R50 2.07973 0.00011 -0.00003 0.00039 0.00036 2.08009 R51 2.08441 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0.01443 0.01161 -2.75614 D104 -0.68385 -0.00004 -0.00306 0.01510 0.01205 -0.67180 D105 1.36245 0.00009 -0.00299 0.01622 0.01323 1.37568 D106 1.02018 -0.00003 -0.00032 -0.00108 -0.00139 1.01878 D107 -1.13577 -0.00006 -0.00016 -0.00167 -0.00183 -1.13760 D108 3.09916 0.00000 0.00004 -0.00159 -0.00155 3.09761 D109 3.10350 0.00006 -0.00025 0.00022 -0.00003 3.10346 D110 0.94755 0.00003 -0.00010 -0.00037 -0.00047 0.94708 D111 -1.10071 0.00008 0.00010 -0.00030 -0.00019 -1.10090 D112 -1.12962 -0.00002 -0.00024 -0.00093 -0.00117 -1.13079 D113 2.99762 -0.00005 -0.00009 -0.00152 -0.00161 2.99601 D114 0.94936 0.00000 0.00012 -0.00145 -0.00133 0.94803 D115 -3.14026 0.00001 -0.00059 0.00814 0.00755 -3.13272 D116 -1.09787 0.00017 -0.00078 0.01174 0.01096 -1.08691 D117 0.97844 0.00010 -0.00058 0.01010 0.00952 0.98795 D118 1.07278 -0.00012 -0.00041 0.00581 0.00541 1.07818 D119 3.11517 0.00003 -0.00060 0.00942 0.00882 3.12399 D120 -1.09171 -0.00003 -0.00039 0.00777 0.00738 -1.08433 D121 -0.95112 -0.00006 -0.00053 0.00669 0.00616 -0.94496 D122 1.09128 0.00009 -0.00072 0.01030 0.00957 1.10085 D123 -3.11560 0.00003 -0.00052 0.00865 0.00813 -3.10747 D124 -1.40165 0.00015 0.00121 0.00044 0.00165 -1.40000 D125 2.77722 0.00012 0.00115 -0.00099 0.00017 2.77739 D126 0.74937 -0.00014 0.00118 -0.00279 -0.00162 0.74776 D127 -3.02618 -0.00010 0.00116 -0.00832 -0.00716 -3.03334 D128 -0.93208 -0.00004 0.00140 -0.00892 -0.00753 -0.93961 D129 1.16983 -0.00012 0.00154 -0.01019 -0.00865 1.16118 D130 -0.29230 0.00011 -0.00408 0.03175 0.02767 -0.26463 D131 2.88800 -0.00006 -0.00349 0.01412 0.01064 2.89864 D132 -2.43806 0.00013 -0.00420 0.03244 0.02823 -2.40982 D133 0.74225 -0.00004 -0.00361 0.01481 0.01120 0.75345 D134 1.85815 0.00021 -0.00432 0.03366 0.02934 1.88749 D135 -1.24473 0.00004 -0.00372 0.01603 0.01231 -1.23242 D136 -3.13240 0.00025 0.00207 -0.00308 -0.00102 -3.13342 D137 -0.02996 0.00041 0.00147 0.01469 0.01617 -0.01379 Item Value Threshold Converged? Maximum Force 0.001054 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.150440 0.001800 NO RMS Displacement 0.026668 0.001200 NO Predicted change in Energy=-4.755641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260676 -0.835489 0.883357 2 6 0 -2.834216 0.522659 0.464683 3 6 0 -3.083996 1.498752 1.437941 4 6 0 -3.537424 2.774641 1.098768 5 6 0 -3.745609 3.080207 -0.243051 6 6 0 -3.514552 2.131915 -1.238528 7 6 0 -3.063207 0.863246 -0.877851 8 1 0 -2.907964 0.122277 -1.656128 9 1 0 -3.690294 2.381351 -2.279710 10 17 0 -4.319702 4.684939 -0.690336 11 1 0 -3.729897 3.517647 1.865549 12 1 0 -2.930427 1.259783 2.487817 13 6 0 -2.947919 -2.047099 0.236551 14 6 0 -4.303184 -2.007386 -0.120870 15 6 0 -4.944985 -3.138979 -0.627017 16 6 0 -4.242959 -4.334072 -0.785641 17 6 0 -2.896958 -4.389017 -0.421203 18 6 0 -2.258546 -3.258734 0.090642 19 1 0 -1.216691 -3.303384 0.389762 20 1 0 -2.339935 -5.316083 -0.531596 21 1 0 -4.740856 -5.214616 -1.184555 22 1 0 -5.995971 -3.082485 -0.898720 23 1 0 -4.866413 -1.086926 -0.001146 24 7 0 -0.788301 -0.924194 0.771031 25 6 0 -0.227478 -0.706789 -0.562988 26 6 0 1.257000 -1.072077 -0.572689 27 7 0 1.989623 -0.280819 0.417852 28 6 0 1.420180 -0.505642 1.746474 29 6 0 -0.062373 -0.134734 1.764828 30 1 0 -0.159849 0.952291 1.592128 31 1 0 -0.473606 -0.355012 2.757427 32 1 0 1.955521 0.122006 2.468685 33 1 0 1.530579 -1.560108 2.067408 34 6 0 3.431762 -0.512759 0.382133 35 6 0 4.100978 0.216067 -0.791696 36 8 0 5.504924 -0.012634 -0.842593 37 6 0 6.252308 0.776193 0.048104 38 6 0 7.747205 0.598645 -0.156786 39 8 0 8.070770 -0.480855 -0.892902 40 1 0 9.045888 -0.482271 -0.941297 41 8 0 8.564298 1.352790 0.323437 42 1 0 6.038333 1.849178 -0.072477 43 1 0 6.052663 0.528360 1.104131 44 1 0 3.718866 -0.152121 -1.748105 45 1 0 3.878103 1.292102 -0.731445 46 1 0 3.852075 -0.130733 1.320079 47 1 0 3.690494 -1.587462 0.332860 48 1 0 1.658555 -0.869711 -1.570808 49 1 0 1.368693 -2.157920 -0.381571 50 1 0 -0.757079 -1.345918 -1.277368 51 1 0 -0.336723 0.339985 -0.894856 52 1 0 -2.450427 -0.920815 1.962964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2129057 0.0673342 0.0544258 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.2138140514 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001040 -0.000538 -0.000039 Ang= 0.13 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63038553 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419828 0.000393247 -0.000591453 2 6 -0.000574109 -0.000001610 0.000186062 3 6 0.000068509 -0.000076782 0.000176466 4 6 0.000313781 0.000002961 -0.000439439 5 6 -0.000164393 0.000099150 0.001335945 6 6 -0.000199903 -0.000035734 -0.000188346 7 6 0.000140641 0.000267366 -0.000166789 8 1 0.000001331 0.000107620 -0.000153347 9 1 0.000042280 0.000027897 0.000059106 10 17 0.000004206 -0.000083863 -0.000875101 11 1 -0.000049639 -0.000016849 0.000056577 12 1 -0.000009919 0.000045591 -0.000019711 13 6 0.000156777 -0.000006559 0.000096112 14 6 0.000065813 0.000038094 0.000111803 15 6 -0.000000539 0.000078801 0.000005635 16 6 -0.000165645 -0.000301216 -0.000251372 17 6 -0.000022624 0.000022132 -0.000018748 18 6 -0.000042782 0.000115014 0.000020259 19 1 0.000059322 -0.000027921 -0.000086807 20 1 0.000022368 0.000012430 -0.000008389 21 1 0.000194216 0.000284007 0.000182976 22 1 0.000029139 -0.000009663 -0.000020252 23 1 -0.000056711 0.000037595 0.000045613 24 7 -0.000000544 -0.000292454 0.000414135 25 6 -0.000069347 -0.000467729 -0.000016254 26 6 -0.000126681 -0.000140458 -0.000020084 27 7 0.000014448 0.000143384 0.000248202 28 6 0.000086576 -0.000060134 -0.000092866 29 6 -0.000298698 -0.000260396 -0.000039134 30 1 -0.000003364 -0.000007501 -0.000022549 31 1 0.000071682 0.000021122 0.000046894 32 1 0.000020945 -0.000003086 0.000005763 33 1 0.000009734 -0.000003433 -0.000012066 34 6 0.000023188 -0.000011007 -0.000252522 35 6 0.000118578 -0.000006663 0.000080716 36 8 -0.000031168 0.000116335 0.000001436 37 6 0.000325895 -0.000221263 -0.000546383 38 6 -0.001308469 -0.000129914 0.000869542 39 8 0.000146133 -0.000036904 -0.000073582 40 1 0.000109780 0.000047785 -0.000133708 41 8 0.000640276 0.000184502 -0.000343567 42 1 -0.000061975 0.000050861 0.000060109 43 1 0.000061848 0.000061275 0.000169306 44 1 0.000020319 0.000045448 0.000011486 45 1 -0.000039536 -0.000002867 0.000029895 46 1 -0.000010881 -0.000028109 0.000057251 47 1 -0.000044442 -0.000031657 0.000042152 48 1 -0.000035734 0.000061119 -0.000062437 49 1 0.000047232 0.000026743 -0.000037293 50 1 0.000065690 0.000089207 0.000223372 51 1 0.000034346 0.000067558 0.000185879 52 1 0.000002221 -0.000183475 -0.000250492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335945 RMS 0.000245043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006217 RMS 0.000160145 Search for a local minimum. Step number 5 out of a maximum of 296 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= -1.25D-05 DEPred=-4.76D-05 R= 2.64D-01 Trust test= 2.64D-01 RLast= 1.33D-01 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00135 0.00314 0.00469 0.00712 0.00750 Eigenvalues --- 0.00805 0.00844 0.00992 0.01177 0.01362 Eigenvalues --- 0.01404 0.01547 0.01607 0.01649 0.01938 Eigenvalues --- 0.02073 0.02084 0.02104 0.02116 0.02123 Eigenvalues --- 0.02137 0.02138 0.02148 0.02150 0.02152 Eigenvalues --- 0.02156 0.02158 0.02160 0.02163 0.02227 Eigenvalues --- 0.02268 0.02428 0.02529 0.02899 0.04162 Eigenvalues --- 0.04433 0.04656 0.04700 0.04928 0.05258 Eigenvalues --- 0.05475 0.05548 0.05690 0.05752 0.06084 Eigenvalues --- 0.06182 0.06194 0.06435 0.07019 0.07635 Eigenvalues --- 0.07858 0.08869 0.08982 0.09049 0.09061 Eigenvalues --- 0.09159 0.09307 0.09679 0.11482 0.11707 Eigenvalues --- 0.12658 0.12812 0.13952 0.14106 0.14468 Eigenvalues --- 0.15803 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16006 0.16024 Eigenvalues --- 0.16087 0.16494 0.18740 0.20260 0.20685 Eigenvalues --- 0.21819 0.21994 0.22000 0.22031 0.22051 Eigenvalues --- 0.22130 0.22356 0.23040 0.23872 0.24286 Eigenvalues --- 0.24894 0.24996 0.24999 0.25035 0.25508 Eigenvalues --- 0.28089 0.28804 0.29000 0.29509 0.29981 Eigenvalues --- 0.30473 0.30763 0.31607 0.32824 0.32857 Eigenvalues --- 0.32947 0.33128 0.33178 0.33244 0.33328 Eigenvalues --- 0.33631 0.33648 0.33661 0.34019 0.34030 Eigenvalues --- 0.34050 0.34220 0.34309 0.34398 0.34479 Eigenvalues --- 0.35072 0.35136 0.35161 0.35377 0.35383 Eigenvalues --- 0.35389 0.35458 0.35602 0.35631 0.36497 Eigenvalues --- 0.36568 0.36619 0.38219 0.41777 0.41818 Eigenvalues --- 0.41913 0.41995 0.42615 0.44448 0.44737 Eigenvalues --- 0.45517 0.45961 0.46000 0.46256 0.46458 Eigenvalues --- 0.46543 0.46565 0.52053 0.55748 0.98900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.86859484D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56585 0.44963 -0.01363 -0.01692 0.01508 Iteration 1 RMS(Cart)= 0.01334249 RMS(Int)= 0.00008699 Iteration 2 RMS(Cart)= 0.00013110 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89616 0.00000 -0.00018 0.00034 0.00016 2.89631 R2 2.90223 -0.00034 0.00008 -0.00065 -0.00057 2.90166 R3 2.79550 -0.00101 -0.00106 0.00072 -0.00034 2.79516 R4 2.07770 0.00010 -0.00003 0.00019 0.00016 2.07786 R5 2.64722 0.00006 -0.00008 0.00020 0.00012 2.64734 R6 2.65292 -0.00025 0.00012 -0.00048 -0.00036 2.65256 R7 2.63786 -0.00010 -0.00011 0.00011 0.00000 2.63786 R8 2.05531 0.00000 0.00002 -0.00003 -0.00001 2.05530 R9 2.63018 0.00039 0.00001 0.00035 0.00036 2.63054 R10 2.05021 -0.00001 0.00002 -0.00005 -0.00003 2.05017 R11 2.63454 0.00021 -0.00002 0.00024 0.00022 2.63476 R12 3.32979 -0.00088 0.00004 -0.00132 -0.00128 3.32850 R13 2.63434 0.00005 -0.00006 0.00017 0.00010 2.63444 R14 2.05030 -0.00001 0.00001 -0.00003 -0.00002 2.05028 R15 2.05177 0.00006 0.00014 -0.00018 -0.00004 2.05173 R16 2.64971 -0.00008 -0.00044 0.00076 0.00031 2.65003 R17 2.64871 0.00006 0.00042 -0.00073 -0.00030 2.64840 R18 2.63791 -0.00001 0.00034 -0.00066 -0.00031 2.63760 R19 2.05173 0.00002 -0.00018 0.00037 0.00018 2.05191 R20 2.63632 0.00008 -0.00035 0.00072 0.00037 2.63669 R21 2.05415 -0.00001 0.00001 -0.00002 -0.00001 2.05414 R22 2.63720 0.00000 0.00038 -0.00071 -0.00033 2.63687 R23 2.05485 -0.00039 0.00069 -0.00176 -0.00107 2.05378 R24 2.63689 -0.00004 -0.00049 0.00089 0.00040 2.63729 R25 2.05443 0.00000 -0.00001 0.00001 0.00001 2.05444 R26 2.05009 0.00003 0.00010 -0.00016 -0.00006 2.05004 R27 2.76533 -0.00008 -0.00062 0.00105 0.00043 2.76576 R28 2.76304 -0.00030 -0.00033 0.00019 -0.00014 2.76290 R29 2.88900 0.00004 0.00014 -0.00029 -0.00014 2.88885 R30 2.06949 -0.00014 -0.00002 -0.00015 -0.00017 2.06932 R31 2.08539 0.00020 0.00022 -0.00015 0.00007 2.08547 R32 2.76701 0.00010 0.00011 -0.00002 0.00009 2.76710 R33 2.06875 0.00004 0.00003 0.00000 0.00003 2.06877 R34 2.09415 0.00002 -0.00015 0.00030 0.00016 2.09431 R35 2.76446 0.00019 0.00013 0.00001 0.00013 2.76460 R36 2.76110 0.00006 -0.00014 0.00033 0.00019 2.76128 R37 2.88818 0.00003 -0.00005 0.00021 0.00016 2.88833 R38 2.07192 0.00001 -0.00004 0.00010 0.00005 2.07197 R39 2.09332 0.00001 0.00000 0.00001 0.00002 2.09334 R40 2.08808 -0.00003 0.00008 -0.00018 -0.00010 2.08798 R41 2.07258 0.00004 -0.00002 0.00009 0.00007 2.07265 R42 2.90115 0.00012 0.00009 0.00002 0.00011 2.90126 R43 2.07212 -0.00003 -0.00017 0.00028 0.00011 2.07223 R44 2.09099 -0.00002 0.00000 -0.00002 -0.00002 2.09097 R45 2.68976 0.00008 -0.00008 0.00023 0.00015 2.68991 R46 2.06689 -0.00004 -0.00013 0.00019 0.00006 2.06695 R47 2.07969 0.00001 0.00011 -0.00019 -0.00008 2.07961 R48 2.65516 -0.00010 0.00007 -0.00023 -0.00016 2.65501 R49 2.87103 0.00000 -0.00010 0.00019 0.00009 2.87112 R50 2.08009 0.00006 -0.00015 0.00036 0.00021 2.08030 R51 2.08425 -0.00002 0.00008 -0.00017 -0.00010 2.08415 R52 2.54369 -0.00005 -0.00006 0.00007 0.00001 2.54370 R53 2.28882 0.00041 -0.00020 0.00056 0.00035 2.28918 R54 1.84497 0.00008 -0.00002 0.00011 0.00009 1.84506 A1 2.00051 0.00027 0.00105 -0.00260 -0.00156 1.99895 A2 1.98764 -0.00076 -0.00046 -0.00194 -0.00241 1.98523 A3 1.84672 0.00037 0.00078 0.00144 0.00223 1.84895 A4 1.94561 0.00008 -0.00095 0.00063 -0.00033 1.94528 A5 1.84948 -0.00031 -0.00013 -0.00001 -0.00013 1.84935 A6 1.81489 0.00042 -0.00029 0.00337 0.00309 1.81798 A7 2.08795 0.00028 0.00023 0.00003 0.00026 2.08822 A8 2.13801 -0.00043 -0.00020 -0.00042 -0.00062 2.13739 A9 2.05588 0.00014 -0.00013 0.00041 0.00028 2.05616 A10 2.12467 -0.00005 -0.00001 -0.00009 -0.00009 2.12458 A11 2.08562 0.00001 -0.00008 0.00015 0.00007 2.08569 A12 2.07286 0.00004 0.00009 -0.00006 0.00002 2.07289 A13 2.07545 0.00002 0.00037 -0.00061 -0.00024 2.07521 A14 2.10816 0.00006 -0.00010 0.00034 0.00024 2.10840 A15 2.09957 -0.00008 -0.00027 0.00027 0.00000 2.09957 A16 2.11095 -0.00012 -0.00053 0.00083 0.00030 2.11125 A17 2.08679 0.00006 0.00025 -0.00039 -0.00014 2.08665 A18 2.08543 0.00006 0.00028 -0.00044 -0.00016 2.08527 A19 2.08053 -0.00002 0.00036 -0.00070 -0.00033 2.08020 A20 2.09671 -0.00007 -0.00016 0.00009 -0.00007 2.09664 A21 2.10593 0.00009 -0.00020 0.00061 0.00041 2.10634 A22 2.11885 0.00004 -0.00006 0.00016 0.00010 2.11895 A23 2.09048 -0.00015 0.00032 -0.00097 -0.00065 2.08983 A24 2.07363 0.00011 -0.00025 0.00082 0.00057 2.07420 A25 2.11475 0.00001 0.00196 -0.00371 -0.00175 2.11300 A26 2.10102 -0.00013 -0.00202 0.00359 0.00157 2.10259 A27 2.06386 0.00013 -0.00001 0.00022 0.00021 2.06407 A28 2.11047 -0.00012 -0.00010 -0.00002 -0.00013 2.11034 A29 2.09129 0.00005 0.00036 -0.00060 -0.00024 2.09105 A30 2.08142 0.00007 -0.00026 0.00063 0.00037 2.08179 A31 2.09937 0.00005 0.00011 -0.00010 0.00001 2.09938 A32 2.08637 -0.00002 -0.00021 0.00035 0.00014 2.08651 A33 2.09745 -0.00003 0.00010 -0.00025 -0.00015 2.09730 A34 2.08218 0.00001 -0.00003 0.00008 0.00005 2.08223 A35 2.10018 -0.00002 0.00011 -0.00026 -0.00015 2.10003 A36 2.10082 0.00000 -0.00009 0.00019 0.00010 2.10092 A37 2.10038 -0.00004 -0.00009 0.00011 0.00001 2.10039 A38 2.09582 0.00004 -0.00009 0.00025 0.00016 2.09598 A39 2.08698 0.00000 0.00018 -0.00036 -0.00018 2.08680 A40 2.10991 -0.00003 0.00012 -0.00026 -0.00015 2.10976 A41 2.07055 0.00007 -0.00010 0.00035 0.00025 2.07081 A42 2.10270 -0.00004 -0.00002 -0.00010 -0.00012 2.10259 A43 2.02836 -0.00059 -0.00041 -0.00133 -0.00174 2.02662 A44 1.99343 0.00034 -0.00014 0.00073 0.00060 1.99403 A45 1.92743 0.00015 -0.00043 0.00023 -0.00020 1.92723 A46 1.92029 -0.00006 0.00021 -0.00066 -0.00045 1.91984 A47 1.89930 0.00008 0.00004 0.00044 0.00048 1.89978 A48 1.95750 -0.00006 -0.00052 0.00060 0.00008 1.95757 A49 1.90286 0.00003 0.00027 0.00015 0.00042 1.90328 A50 1.89744 0.00007 -0.00018 0.00016 -0.00003 1.89741 A51 1.88551 -0.00006 0.00021 -0.00069 -0.00048 1.88503 A52 1.93096 -0.00002 -0.00031 0.00031 0.00001 1.93097 A53 1.89420 0.00005 0.00020 0.00006 0.00026 1.89445 A54 1.90805 0.00004 -0.00002 0.00010 0.00009 1.90814 A55 1.91067 0.00000 -0.00038 0.00069 0.00031 1.91098 A56 1.94164 -0.00005 0.00014 -0.00046 -0.00032 1.94132 A57 1.87696 -0.00002 0.00038 -0.00072 -0.00034 1.87661 A58 1.91409 -0.00002 0.00019 -0.00051 -0.00033 1.91376 A59 1.97309 -0.00010 -0.00014 -0.00019 -0.00033 1.97275 A60 1.96277 0.00008 -0.00078 0.00158 0.00080 1.96357 A61 1.92965 -0.00009 -0.00008 0.00002 -0.00006 1.92959 A62 1.89674 0.00000 -0.00040 0.00076 0.00037 1.89711 A63 1.95048 0.00007 -0.00007 0.00022 0.00016 1.95064 A64 1.90371 0.00003 -0.00005 0.00008 0.00003 1.90374 A65 1.90097 0.00000 0.00032 -0.00058 -0.00027 1.90070 A66 1.88118 -0.00001 0.00028 -0.00051 -0.00023 1.88095 A67 1.92027 -0.00002 -0.00036 0.00035 -0.00001 1.92027 A68 1.96182 0.00003 -0.00004 0.00007 0.00003 1.96186 A69 1.89709 0.00001 0.00011 0.00010 0.00021 1.89730 A70 1.89910 -0.00004 0.00023 -0.00045 -0.00022 1.89888 A71 1.90270 0.00005 0.00019 -0.00021 -0.00002 1.90268 A72 1.88174 -0.00002 -0.00012 0.00012 0.00001 1.88175 A73 1.95366 -0.00003 0.00035 -0.00076 -0.00042 1.95324 A74 1.87772 0.00002 -0.00099 0.00188 0.00089 1.87861 A75 1.96715 -0.00004 0.00014 -0.00048 -0.00034 1.96682 A76 1.89815 -0.00002 0.00016 -0.00034 -0.00018 1.89797 A77 1.90193 0.00003 0.00026 -0.00041 -0.00015 1.90179 A78 1.86173 0.00003 0.00005 0.00019 0.00023 1.86196 A79 1.96170 0.00005 0.00068 -0.00113 -0.00045 1.96125 A80 1.93530 0.00001 -0.00002 -0.00008 -0.00010 1.93520 A81 1.91138 0.00003 0.00070 -0.00103 -0.00034 1.91104 A82 1.83303 -0.00007 -0.00140 0.00216 0.00076 1.83379 A83 1.93779 0.00001 -0.00021 0.00068 0.00047 1.93827 A84 1.88206 -0.00002 0.00016 -0.00046 -0.00030 1.88176 A85 1.99522 0.00012 0.00006 0.00009 0.00015 1.99537 A86 1.95227 -0.00002 -0.00047 0.00088 0.00040 1.95267 A87 1.95457 0.00003 0.00031 -0.00056 -0.00025 1.95432 A88 1.96549 0.00004 -0.00030 0.00082 0.00052 1.96601 A89 1.86546 -0.00005 0.00021 -0.00064 -0.00044 1.86502 A90 1.85560 0.00004 -0.00005 0.00028 0.00024 1.85584 A91 1.86370 -0.00004 0.00035 -0.00089 -0.00054 1.86317 A92 1.98667 0.00018 -0.00026 0.00062 0.00032 1.98700 A93 2.13833 -0.00015 0.00049 -0.00136 -0.00090 2.13743 A94 2.15796 -0.00004 -0.00044 0.00054 0.00006 2.15802 A95 1.84248 -0.00003 0.00012 -0.00031 -0.00019 1.84230 D1 2.35224 -0.00003 -0.01290 0.00147 -0.01143 2.34081 D2 -0.84624 -0.00012 -0.01493 0.00195 -0.01298 -0.85922 D3 -1.66130 -0.00038 -0.01372 -0.00200 -0.01572 -1.67702 D4 1.42341 -0.00048 -0.01576 -0.00152 -0.01728 1.40613 D5 0.32110 -0.00004 -0.01382 0.00195 -0.01187 0.30923 D6 -2.87738 -0.00013 -0.01586 0.00243 -0.01342 -2.89080 D7 -0.52771 -0.00032 0.01278 -0.01438 -0.00160 -0.52931 D8 2.70588 -0.00032 0.01361 -0.01557 -0.00196 2.70392 D9 -2.81783 0.00044 0.01338 -0.00978 0.00360 -2.81423 D10 0.41576 0.00044 0.01421 -0.01097 0.00324 0.41899 D11 1.50184 0.00008 0.01423 -0.01403 0.00020 1.50204 D12 -1.54776 0.00009 0.01507 -0.01522 -0.00016 -1.54792 D13 -1.03877 0.00034 0.00555 0.00303 0.00858 -1.03019 D14 1.23719 0.00031 0.00435 0.00279 0.00714 1.24433 D15 1.25793 0.00011 0.00573 -0.00188 0.00385 1.26178 D16 -2.74930 0.00007 0.00453 -0.00212 0.00241 -2.74688 D17 -3.04007 0.00001 0.00501 0.00020 0.00522 -3.03486 D18 -0.76411 -0.00003 0.00381 -0.00003 0.00378 -0.76034 D19 3.08026 -0.00004 -0.00108 0.00080 -0.00028 3.07998 D20 -0.07038 -0.00004 -0.00117 0.00079 -0.00038 -0.07076 D21 -0.00710 0.00007 0.00087 0.00037 0.00123 -0.00587 D22 3.12544 0.00007 0.00077 0.00036 0.00113 3.12657 D23 -3.07747 0.00003 0.00117 -0.00069 0.00048 -3.07699 D24 0.08698 -0.00002 0.00076 -0.00093 -0.00017 0.08681 D25 0.00823 -0.00006 -0.00082 -0.00023 -0.00105 0.00718 D26 -3.11050 -0.00011 -0.00123 -0.00047 -0.00170 -3.11220 D27 0.00023 -0.00003 -0.00032 -0.00026 -0.00059 -0.00036 D28 3.13715 -0.00003 -0.00037 -0.00006 -0.00043 3.13671 D29 -3.13238 -0.00003 -0.00023 -0.00026 -0.00049 -3.13287 D30 0.00454 -0.00003 -0.00027 -0.00006 -0.00033 0.00420 D31 0.00584 -0.00002 -0.00030 0.00002 -0.00028 0.00556 D32 3.14026 0.00000 -0.00002 0.00012 0.00010 3.14036 D33 -3.13110 -0.00002 -0.00025 -0.00018 -0.00043 -3.13154 D34 0.00331 0.00000 0.00003 -0.00008 -0.00005 0.00326 D35 -0.00474 0.00003 0.00034 0.00011 0.00046 -0.00429 D36 3.13134 0.00005 0.00047 0.00031 0.00078 3.13212 D37 -3.13916 0.00001 0.00007 0.00001 0.00007 -3.13909 D38 -0.00308 0.00002 0.00019 0.00021 0.00040 -0.00268 D39 -0.00248 0.00001 0.00023 0.00000 0.00023 -0.00225 D40 3.11647 0.00005 0.00064 0.00021 0.00086 3.11732 D41 -3.13853 -0.00001 0.00010 -0.00020 -0.00010 -3.13863 D42 -0.01958 0.00004 0.00051 0.00001 0.00053 -0.01906 D43 -3.06744 0.00003 0.00052 -0.00026 0.00025 -3.06719 D44 0.07066 0.00005 -0.00096 0.00289 0.00192 0.07258 D45 -0.01594 0.00002 -0.00041 0.00109 0.00068 -0.01526 D46 3.12216 0.00004 -0.00189 0.00423 0.00235 3.12451 D47 3.07361 -0.00003 -0.00045 0.00014 -0.00032 3.07329 D48 -0.06169 0.00003 -0.00091 0.00235 0.00143 -0.06025 D49 0.02137 -0.00002 0.00024 -0.00081 -0.00056 0.02081 D50 -3.11393 0.00004 -0.00022 0.00141 0.00119 -3.11274 D51 0.00014 0.00000 0.00029 -0.00055 -0.00026 -0.00012 D52 -3.13958 -0.00002 -0.00013 -0.00006 -0.00019 -3.13977 D53 -3.13798 -0.00002 0.00176 -0.00368 -0.00192 -3.13990 D54 0.00549 -0.00003 0.00134 -0.00319 -0.00185 0.00364 D55 0.01054 -0.00002 0.00001 -0.00029 -0.00028 0.01026 D56 -3.13618 0.00000 -0.00051 0.00087 0.00036 -3.13582 D57 -3.13294 0.00000 0.00044 -0.00078 -0.00035 -3.13329 D58 0.00352 0.00001 -0.00008 0.00038 0.00029 0.00382 D59 -0.00514 0.00001 -0.00018 0.00056 0.00039 -0.00475 D60 3.13261 -0.00001 -0.00028 0.00028 -0.00001 3.13261 D61 3.14158 0.00000 0.00034 -0.00059 -0.00025 3.14134 D62 -0.00385 -0.00002 0.00024 -0.00088 -0.00065 -0.00449 D63 -0.01108 0.00001 0.00005 -0.00001 0.00004 -0.01104 D64 3.12411 -0.00005 0.00052 -0.00226 -0.00175 3.12236 D65 3.13433 0.00003 0.00016 0.00027 0.00043 3.13477 D66 -0.01367 -0.00003 0.00063 -0.00198 -0.00135 -0.01502 D67 -2.96642 0.00012 0.00009 -0.00045 -0.00036 -2.96678 D68 -0.88262 0.00017 0.00057 -0.00040 0.00018 -0.88244 D69 1.20245 0.00011 0.00053 -0.00059 -0.00006 1.20239 D70 1.00993 0.00005 0.00111 -0.00050 0.00061 1.01055 D71 3.09373 0.00009 0.00159 -0.00044 0.00115 3.09488 D72 -1.10438 0.00003 0.00155 -0.00064 0.00091 -1.10347 D73 2.94575 0.00027 -0.00011 0.00191 0.00180 2.94754 D74 -1.21810 0.00023 -0.00010 0.00163 0.00153 -1.21657 D75 0.86350 0.00022 -0.00020 0.00190 0.00170 0.86519 D76 -1.01277 -0.00013 -0.00124 0.00090 -0.00034 -1.01312 D77 1.10657 -0.00018 -0.00124 0.00063 -0.00061 1.10596 D78 -3.09502 -0.00018 -0.00133 0.00089 -0.00044 -3.09546 D79 -1.01309 0.00008 0.00001 -0.00089 -0.00088 -1.01397 D80 -3.10970 0.00006 0.00053 -0.00196 -0.00143 -3.11113 D81 1.13101 0.00002 -0.00003 -0.00119 -0.00122 1.12980 D82 -3.09473 0.00000 -0.00033 -0.00112 -0.00145 -3.09618 D83 1.09185 -0.00002 0.00020 -0.00220 -0.00200 1.08985 D84 -0.95062 -0.00005 -0.00036 -0.00143 -0.00179 -0.95241 D85 1.13682 0.00002 -0.00062 -0.00047 -0.00110 1.13572 D86 -0.95979 0.00000 -0.00010 -0.00154 -0.00165 -0.96144 D87 -3.00226 -0.00004 -0.00066 -0.00077 -0.00143 -3.00370 D88 1.01409 0.00000 -0.00080 0.00145 0.00065 1.01474 D89 -3.06356 0.00002 -0.00179 0.00299 0.00121 -3.06235 D90 3.10081 0.00005 -0.00098 0.00216 0.00118 3.10199 D91 -0.97684 0.00007 -0.00197 0.00370 0.00173 -0.97511 D92 -1.11037 0.00000 -0.00066 0.00142 0.00076 -1.10961 D93 1.09517 0.00001 -0.00165 0.00296 0.00131 1.09648 D94 -1.01619 -0.00002 0.00020 -0.00027 -0.00007 -1.01627 D95 -3.10507 -0.00001 0.00055 -0.00085 -0.00030 -3.10537 D96 1.10438 -0.00003 0.00051 -0.00085 -0.00034 1.10404 D97 3.05561 0.00007 0.00083 -0.00081 0.00002 3.05563 D98 0.96674 0.00008 0.00118 -0.00139 -0.00021 0.96652 D99 -1.10700 0.00006 0.00113 -0.00139 -0.00026 -1.10725 D100 1.34768 0.00007 -0.00442 0.01050 0.00608 1.35376 D101 -2.85116 0.00004 -0.00465 0.01084 0.00619 -2.84497 D102 -0.80368 0.00007 -0.00514 0.01199 0.00685 -0.79683 D103 -2.75614 0.00003 -0.00490 0.01093 0.00602 -2.75012 D104 -0.67180 0.00000 -0.00514 0.01127 0.00613 -0.66567 D105 1.37568 0.00003 -0.00562 0.01241 0.00679 1.38247 D106 1.01878 0.00004 0.00067 -0.00055 0.00012 1.01890 D107 -1.13760 0.00005 0.00080 -0.00057 0.00024 -1.13737 D108 3.09761 0.00007 0.00070 -0.00034 0.00036 3.09797 D109 3.10346 0.00001 0.00011 0.00045 0.00056 3.10402 D110 0.94708 0.00001 0.00024 0.00043 0.00067 0.94775 D111 -1.10090 0.00003 0.00014 0.00066 0.00080 -1.10010 D112 -1.13079 0.00001 0.00059 -0.00044 0.00014 -1.13064 D113 2.99601 0.00002 0.00072 -0.00047 0.00026 2.99627 D114 0.94803 0.00004 0.00063 -0.00024 0.00038 0.94842 D115 -3.13272 0.00008 -0.00341 0.01047 0.00707 -3.12565 D116 -1.08691 0.00002 -0.00474 0.01241 0.00767 -1.07925 D117 0.98795 0.00001 -0.00412 0.01114 0.00702 0.99497 D118 1.07818 0.00008 -0.00250 0.00883 0.00633 1.08452 D119 3.12399 0.00002 -0.00383 0.01076 0.00693 3.13092 D120 -1.08433 0.00001 -0.00321 0.00950 0.00629 -1.07804 D121 -0.94496 0.00004 -0.00278 0.00901 0.00623 -0.93873 D122 1.10085 -0.00002 -0.00412 0.01095 0.00683 1.10768 D123 -3.10747 -0.00003 -0.00350 0.00968 0.00618 -3.10129 D124 -1.40000 -0.00003 -0.00045 0.00034 -0.00011 -1.40011 D125 2.77739 -0.00002 0.00009 -0.00032 -0.00022 2.77717 D126 0.74776 0.00004 0.00079 -0.00132 -0.00053 0.74723 D127 -3.03334 -0.00001 0.00307 -0.00687 -0.00380 -3.03714 D128 -0.93961 -0.00007 0.00322 -0.00747 -0.00425 -0.94386 D129 1.16118 -0.00007 0.00368 -0.00844 -0.00476 1.15642 D130 -0.26463 -0.00021 -0.01210 0.01747 0.00537 -0.25926 D131 2.89864 0.00033 -0.00434 0.02785 0.02351 2.92216 D132 -2.40982 -0.00020 -0.01233 0.01805 0.00573 -2.40409 D133 0.75345 0.00034 -0.00456 0.02844 0.02387 0.77732 D134 1.88749 -0.00015 -0.01280 0.01922 0.00643 1.89392 D135 -1.23242 0.00040 -0.00504 0.02961 0.02457 -1.20785 D136 -3.13342 0.00042 0.00095 0.01331 0.01427 -3.11915 D137 -0.01379 -0.00014 -0.00689 0.00277 -0.00413 -0.01792 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.066400 0.001800 NO RMS Displacement 0.013362 0.001200 NO Predicted change in Energy=-3.636446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261630 -0.838270 0.887399 2 6 0 -2.832924 0.520355 0.466900 3 6 0 -3.099022 1.491597 1.440778 4 6 0 -3.550762 2.767817 1.100595 5 6 0 -3.739762 3.078604 -0.243063 6 6 0 -3.491126 2.135480 -1.239375 7 6 0 -3.042004 0.866362 -0.877295 8 1 0 -2.871993 0.129045 -1.655924 9 1 0 -3.651414 2.389494 -2.281932 10 17 0 -4.311052 4.683220 -0.691676 11 1 0 -3.756494 3.507077 1.867530 12 1 0 -2.959962 1.248440 2.491707 13 6 0 -2.948299 -2.047646 0.236528 14 6 0 -4.302925 -2.003547 -0.123447 15 6 0 -4.946511 -3.132271 -0.633268 16 6 0 -4.247027 -4.328876 -0.793459 17 6 0 -2.901880 -4.387916 -0.427188 18 6 0 -2.261472 -3.260294 0.088592 19 1 0 -1.220657 -3.308731 0.390623 20 1 0 -2.346825 -5.316030 -0.538710 21 1 0 -4.746161 -5.206644 -1.195394 22 1 0 -5.996855 -3.072721 -0.906772 23 1 0 -4.863386 -1.081235 -0.004113 24 7 0 -0.789465 -0.926202 0.774085 25 6 0 -0.231195 -0.698489 -0.559534 26 6 0 1.253372 -1.062935 -0.574069 27 7 0 1.987281 -0.277725 0.420395 28 6 0 1.420389 -0.512446 1.748475 29 6 0 -0.062545 -0.143007 1.771995 30 1 0 -0.161061 0.945046 1.606862 31 1 0 -0.471767 -0.370305 2.763882 32 1 0 1.956384 0.110285 2.474491 33 1 0 1.531997 -1.569078 2.061805 34 6 0 3.429673 -0.507830 0.379330 35 6 0 4.095780 0.237238 -0.786115 36 8 0 5.498489 0.003162 -0.847737 37 6 0 6.253953 0.774103 0.051631 38 6 0 7.747121 0.589428 -0.159817 39 8 0 8.061576 -0.477911 -0.917315 40 1 0 9.037039 -0.492920 -0.956512 41 8 0 8.570851 1.317722 0.348609 42 1 0 6.047289 1.850231 -0.053736 43 1 0 6.055350 0.513906 1.104823 44 1 0 3.706533 -0.113399 -1.746271 45 1 0 3.877572 1.312959 -0.706913 46 1 0 3.852042 -0.138099 1.321339 47 1 0 3.688938 -1.581581 0.314760 48 1 0 1.653294 -0.854515 -1.571614 49 1 0 1.366044 -2.149950 -0.389830 50 1 0 -0.761780 -1.331962 -1.278073 51 1 0 -0.341391 0.350744 -0.883351 52 1 0 -2.454114 -0.925836 1.966429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2131003 0.0673666 0.0544861 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.7261515291 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000863 0.000159 0.000294 Ang= -0.11 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63041650 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036339 0.000551214 -0.000321627 2 6 0.000054720 0.000008979 0.000091005 3 6 0.000004274 -0.000089692 0.000170421 4 6 0.000107789 -0.000016104 -0.000429819 5 6 -0.000095004 0.000089907 0.001090184 6 6 -0.000038414 -0.000031813 -0.000284642 7 6 0.000022628 0.000040771 -0.000043514 8 1 -0.000018521 -0.000026166 -0.000015399 9 1 0.000034103 0.000017150 0.000038282 10 17 0.000004413 -0.000059755 -0.000574189 11 1 -0.000045102 -0.000010194 0.000058019 12 1 -0.000005418 0.000059060 -0.000041955 13 6 0.000064685 -0.000338273 0.000265363 14 6 -0.000033751 0.000147132 0.000097494 15 6 -0.000062548 0.000029425 -0.000092407 16 6 0.000006253 -0.000106570 0.000060836 17 6 0.000078463 0.000196439 -0.000011122 18 6 0.000073143 0.000024057 -0.000079741 19 1 -0.000011914 0.000070821 -0.000045443 20 1 0.000009561 0.000006043 -0.000003925 21 1 0.000009740 -0.000000790 0.000000182 22 1 0.000016844 -0.000012079 -0.000011082 23 1 -0.000026803 -0.000000893 -0.000044889 24 7 -0.000048519 -0.000335542 0.000313282 25 6 0.000077327 -0.000212256 -0.000234395 26 6 -0.000174914 -0.000128231 -0.000153827 27 7 0.000062978 0.000136878 0.000262209 28 6 0.000127903 -0.000085079 -0.000121216 29 6 -0.000204711 -0.000210958 -0.000001594 30 1 0.000001736 -0.000014625 0.000031115 31 1 0.000030446 0.000015016 0.000054435 32 1 -0.000018542 -0.000000004 0.000029210 33 1 -0.000011328 0.000014043 -0.000011041 34 6 -0.000020870 -0.000046866 -0.000283309 35 6 0.000187441 -0.000054835 0.000042871 36 8 -0.000067357 0.000052134 0.000100255 37 6 -0.000270274 0.000020752 0.000165274 38 6 0.000584602 -0.000614424 -0.000970284 39 8 -0.000211456 0.000158288 0.000378322 40 1 0.000018728 0.000044178 -0.000033590 41 8 -0.000152562 0.000195857 0.000295267 42 1 -0.000008386 -0.000053346 0.000122992 43 1 -0.000046227 0.000220926 0.000024711 44 1 0.000027525 0.000077526 -0.000034329 45 1 -0.000069423 0.000062675 0.000046744 46 1 -0.000021267 -0.000110624 0.000054029 47 1 -0.000013870 -0.000009650 0.000056187 48 1 -0.000019092 0.000105740 -0.000034664 49 1 0.000043911 0.000022238 0.000029209 50 1 0.000060567 0.000029739 0.000103469 51 1 0.000063704 0.000112481 0.000065162 52 1 -0.000040877 0.000059298 -0.000168525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090184 RMS 0.000190913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654343 RMS 0.000096356 Search for a local minimum. Step number 6 out of a maximum of 296 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= -3.10D-05 DEPred=-3.64D-05 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 7.1352D-01 1.9592D-01 Trust test= 8.52D-01 RLast= 6.53D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00126 0.00317 0.00397 0.00706 0.00738 Eigenvalues --- 0.00802 0.00959 0.01060 0.01233 0.01368 Eigenvalues --- 0.01439 0.01532 0.01629 0.01689 0.02003 Eigenvalues --- 0.02063 0.02087 0.02109 0.02117 0.02126 Eigenvalues --- 0.02138 0.02143 0.02147 0.02151 0.02152 Eigenvalues --- 0.02156 0.02159 0.02160 0.02164 0.02235 Eigenvalues --- 0.02303 0.02379 0.02841 0.02975 0.04165 Eigenvalues --- 0.04445 0.04667 0.04859 0.04945 0.05383 Eigenvalues --- 0.05509 0.05542 0.05702 0.05762 0.06112 Eigenvalues --- 0.06187 0.06194 0.06613 0.06967 0.07619 Eigenvalues --- 0.07817 0.08879 0.08978 0.09052 0.09071 Eigenvalues --- 0.09138 0.09334 0.09678 0.11487 0.11811 Eigenvalues --- 0.12670 0.12813 0.13951 0.14199 0.14445 Eigenvalues --- 0.15936 0.15964 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16018 0.16022 Eigenvalues --- 0.16085 0.16730 0.19283 0.20535 0.20819 Eigenvalues --- 0.21722 0.21996 0.22002 0.22027 0.22045 Eigenvalues --- 0.22223 0.22780 0.23120 0.24080 0.24404 Eigenvalues --- 0.24901 0.24999 0.25022 0.25111 0.25554 Eigenvalues --- 0.28090 0.28832 0.29004 0.29108 0.29515 Eigenvalues --- 0.30465 0.30822 0.31915 0.32831 0.32857 Eigenvalues --- 0.32952 0.33132 0.33174 0.33214 0.33372 Eigenvalues --- 0.33627 0.33637 0.33705 0.34018 0.34041 Eigenvalues --- 0.34054 0.34187 0.34312 0.34401 0.34416 Eigenvalues --- 0.35072 0.35136 0.35161 0.35327 0.35381 Eigenvalues --- 0.35389 0.35426 0.35513 0.35670 0.36389 Eigenvalues --- 0.36566 0.36591 0.39812 0.41771 0.41817 Eigenvalues --- 0.41917 0.42071 0.43003 0.44446 0.44785 Eigenvalues --- 0.45508 0.45858 0.46011 0.46234 0.46459 Eigenvalues --- 0.46555 0.46683 0.52043 0.55823 0.98597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.65227753D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87257 0.08802 0.04832 -0.00696 -0.00195 Iteration 1 RMS(Cart)= 0.01637365 RMS(Int)= 0.00018806 Iteration 2 RMS(Cart)= 0.00026411 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89631 0.00006 -0.00003 0.00050 0.00047 2.89678 R2 2.90166 -0.00014 0.00009 -0.00055 -0.00046 2.90120 R3 2.79516 -0.00065 -0.00002 -0.00070 -0.00072 2.79444 R4 2.07786 -0.00001 -0.00003 0.00013 0.00010 2.07796 R5 2.64734 -0.00001 -0.00002 0.00013 0.00010 2.64745 R6 2.65256 -0.00006 0.00006 -0.00047 -0.00041 2.65214 R7 2.63786 -0.00009 0.00000 -0.00006 -0.00006 2.63780 R8 2.05530 0.00002 0.00000 0.00001 0.00001 2.05532 R9 2.63054 0.00023 -0.00006 0.00063 0.00057 2.63111 R10 2.05017 -0.00001 0.00000 -0.00005 -0.00005 2.05013 R11 2.63476 0.00014 -0.00004 0.00040 0.00036 2.63512 R12 3.32850 -0.00058 0.00022 -0.00240 -0.00218 3.32633 R13 2.63444 -0.00001 -0.00002 0.00012 0.00010 2.63454 R14 2.05028 -0.00001 0.00000 -0.00005 -0.00004 2.05023 R15 2.05173 0.00002 0.00002 -0.00010 -0.00009 2.05164 R16 2.65003 -0.00012 -0.00006 0.00045 0.00039 2.65042 R17 2.64840 0.00004 0.00006 -0.00046 -0.00040 2.64800 R18 2.63760 0.00006 0.00006 -0.00040 -0.00035 2.63725 R19 2.05191 -0.00005 -0.00004 0.00015 0.00012 2.05203 R20 2.63669 -0.00001 -0.00007 0.00052 0.00046 2.63715 R21 2.05414 0.00000 0.00000 -0.00001 0.00000 2.05413 R22 2.63687 0.00010 0.00006 -0.00043 -0.00037 2.63650 R23 2.05378 0.00000 0.00021 -0.00140 -0.00119 2.05259 R24 2.63729 -0.00015 -0.00008 0.00050 0.00042 2.63771 R25 2.05444 0.00000 0.00000 0.00001 0.00001 2.05444 R26 2.05004 0.00008 0.00001 0.00000 0.00001 2.05005 R27 2.76576 -0.00012 -0.00010 0.00052 0.00042 2.76618 R28 2.76290 -0.00023 0.00000 -0.00046 -0.00046 2.76244 R29 2.88885 0.00003 0.00003 -0.00020 -0.00017 2.88869 R30 2.06932 -0.00008 0.00002 -0.00033 -0.00031 2.06901 R31 2.08547 0.00009 0.00000 0.00009 0.00010 2.08556 R32 2.76710 0.00006 -0.00002 0.00024 0.00022 2.76732 R33 2.06877 0.00006 0.00000 0.00010 0.00010 2.06888 R34 2.09431 -0.00004 -0.00003 0.00016 0.00013 2.09444 R35 2.76460 0.00008 -0.00002 0.00024 0.00022 2.76482 R36 2.76128 -0.00001 -0.00004 0.00025 0.00021 2.76149 R37 2.88833 0.00002 -0.00003 0.00026 0.00023 2.88857 R38 2.07197 -0.00001 -0.00001 0.00006 0.00004 2.07202 R39 2.09334 0.00001 0.00000 0.00003 0.00003 2.09337 R40 2.08798 0.00002 0.00002 -0.00009 -0.00007 2.08791 R41 2.07265 0.00001 -0.00001 0.00009 0.00008 2.07272 R42 2.90126 0.00012 -0.00001 0.00030 0.00029 2.90155 R43 2.07223 -0.00007 -0.00003 0.00007 0.00004 2.07227 R44 2.09097 -0.00005 0.00000 -0.00011 -0.00011 2.09086 R45 2.68991 0.00000 -0.00003 0.00018 0.00015 2.69006 R46 2.06695 -0.00006 -0.00002 0.00002 0.00000 2.06695 R47 2.07961 0.00003 0.00002 -0.00008 -0.00006 2.07955 R48 2.65501 -0.00009 0.00002 -0.00032 -0.00030 2.65471 R49 2.87112 -0.00008 -0.00002 -0.00003 -0.00005 2.87107 R50 2.08030 0.00010 -0.00004 0.00050 0.00046 2.08076 R51 2.08415 -0.00011 0.00002 -0.00037 -0.00035 2.08381 R52 2.54370 -0.00010 -0.00001 -0.00007 -0.00008 2.54362 R53 2.28918 0.00013 -0.00007 0.00054 0.00047 2.28965 R54 1.84506 0.00005 -0.00001 0.00016 0.00014 1.84521 A1 1.99895 0.00010 0.00032 -0.00123 -0.00091 1.99804 A2 1.98523 0.00013 0.00025 -0.00148 -0.00124 1.98399 A3 1.84895 0.00003 -0.00024 0.00193 0.00169 1.85064 A4 1.94528 -0.00024 -0.00001 0.00002 0.00001 1.94529 A5 1.84935 -0.00001 0.00001 -0.00080 -0.00079 1.84856 A6 1.81798 -0.00002 -0.00044 0.00211 0.00167 1.81965 A7 2.08822 0.00009 -0.00002 0.00026 0.00023 2.08845 A8 2.13739 -0.00011 0.00007 -0.00056 -0.00049 2.13690 A9 2.05616 0.00001 -0.00005 0.00028 0.00024 2.05639 A10 2.12458 0.00001 0.00001 -0.00006 -0.00005 2.12453 A11 2.08569 -0.00004 -0.00001 -0.00004 -0.00005 2.08563 A12 2.07289 0.00003 0.00000 0.00011 0.00011 2.07300 A13 2.07521 0.00009 0.00006 -0.00017 -0.00011 2.07510 A14 2.10840 0.00002 -0.00004 0.00044 0.00039 2.10879 A15 2.09957 -0.00012 -0.00001 -0.00026 -0.00028 2.09929 A16 2.11125 -0.00021 -0.00007 0.00008 0.00001 2.11126 A17 2.08665 0.00010 0.00003 -0.00003 0.00000 2.08665 A18 2.08527 0.00011 0.00004 -0.00005 -0.00001 2.08526 A19 2.08020 0.00009 0.00007 -0.00026 -0.00019 2.08001 A20 2.09664 -0.00010 0.00000 -0.00033 -0.00033 2.09631 A21 2.10634 0.00001 -0.00007 0.00059 0.00052 2.10685 A22 2.11895 0.00001 -0.00002 0.00013 0.00011 2.11906 A23 2.08983 -0.00001 0.00011 -0.00079 -0.00068 2.08915 A24 2.07420 0.00000 -0.00009 0.00066 0.00057 2.07477 A25 2.11300 0.00038 0.00035 -0.00183 -0.00148 2.11152 A26 2.10259 -0.00051 -0.00032 0.00149 0.00116 2.10375 A27 2.06407 0.00012 -0.00004 0.00033 0.00029 2.06436 A28 2.11034 -0.00011 0.00002 -0.00026 -0.00024 2.11010 A29 2.09105 0.00007 0.00005 -0.00029 -0.00023 2.09082 A30 2.08179 0.00004 -0.00007 0.00055 0.00047 2.08227 A31 2.09938 0.00003 0.00000 0.00007 0.00007 2.09945 A32 2.08651 -0.00001 -0.00003 0.00023 0.00020 2.08671 A33 2.09730 -0.00002 0.00003 -0.00030 -0.00027 2.09702 A34 2.08223 0.00000 -0.00001 0.00005 0.00003 2.08226 A35 2.10003 -0.00001 0.00003 -0.00022 -0.00019 2.09984 A36 2.10092 0.00000 -0.00002 0.00018 0.00016 2.10108 A37 2.10039 -0.00003 -0.00001 0.00000 0.00000 2.10039 A38 2.09598 0.00002 -0.00003 0.00026 0.00023 2.09621 A39 2.08680 0.00001 0.00003 -0.00027 -0.00023 2.08657 A40 2.10976 -0.00002 0.00003 -0.00018 -0.00014 2.10962 A41 2.07081 0.00003 -0.00004 0.00037 0.00033 2.07114 A42 2.10259 -0.00001 0.00001 -0.00021 -0.00020 2.10239 A43 2.02662 0.00009 0.00014 -0.00047 -0.00032 2.02630 A44 1.99403 -0.00011 -0.00011 0.00051 0.00041 1.99444 A45 1.92723 0.00004 -0.00001 -0.00030 -0.00032 1.92691 A46 1.91984 0.00007 0.00009 -0.00088 -0.00080 1.91904 A47 1.89978 -0.00001 -0.00007 0.00086 0.00079 1.90057 A48 1.95757 -0.00004 -0.00006 0.00008 0.00002 1.95759 A49 1.90328 0.00001 -0.00005 0.00083 0.00079 1.90407 A50 1.89741 -0.00005 0.00001 -0.00042 -0.00041 1.89701 A51 1.88503 0.00001 0.00008 -0.00043 -0.00036 1.88467 A52 1.93097 -0.00011 -0.00002 -0.00023 -0.00025 1.93072 A53 1.89445 0.00010 -0.00002 0.00078 0.00076 1.89521 A54 1.90814 0.00004 -0.00002 0.00016 0.00015 1.90828 A55 1.91098 -0.00003 -0.00007 0.00024 0.00017 1.91115 A56 1.94132 0.00002 0.00006 -0.00048 -0.00042 1.94090 A57 1.87661 -0.00002 0.00007 -0.00044 -0.00037 1.87624 A58 1.91376 0.00000 0.00006 -0.00049 -0.00043 1.91333 A59 1.97275 -0.00012 0.00004 -0.00092 -0.00088 1.97188 A60 1.96357 0.00008 -0.00014 0.00127 0.00113 1.96470 A61 1.92959 -0.00004 -0.00001 -0.00017 -0.00018 1.92941 A62 1.89711 -0.00001 -0.00008 0.00045 0.00037 1.89749 A63 1.95064 0.00001 -0.00002 0.00019 0.00017 1.95081 A64 1.90374 0.00002 -0.00001 0.00005 0.00004 1.90378 A65 1.90070 0.00002 0.00007 -0.00027 -0.00021 1.90050 A66 1.88095 0.00000 0.00005 -0.00025 -0.00020 1.88075 A67 1.92027 0.00001 -0.00003 -0.00009 -0.00011 1.92016 A68 1.96186 -0.00002 0.00000 0.00004 0.00004 1.96189 A69 1.89730 0.00001 -0.00003 0.00027 0.00023 1.89753 A70 1.89888 0.00004 0.00005 -0.00006 -0.00001 1.89887 A71 1.90268 -0.00002 0.00002 -0.00008 -0.00006 1.90262 A72 1.88175 -0.00002 0.00000 -0.00009 -0.00009 1.88166 A73 1.95324 -0.00009 0.00007 -0.00095 -0.00088 1.95236 A74 1.87861 -0.00002 -0.00019 0.00115 0.00095 1.87956 A75 1.96682 0.00001 0.00006 -0.00048 -0.00042 1.96640 A76 1.89797 0.00006 0.00005 -0.00001 0.00003 1.89801 A77 1.90179 0.00004 0.00004 -0.00009 -0.00005 1.90173 A78 1.86196 0.00001 -0.00004 0.00049 0.00045 1.86242 A79 1.96125 0.00017 0.00012 -0.00033 -0.00021 1.96104 A80 1.93520 -0.00003 0.00000 -0.00036 -0.00036 1.93484 A81 1.91104 0.00007 0.00011 -0.00001 0.00009 1.91113 A82 1.83379 -0.00014 -0.00021 0.00063 0.00042 1.83421 A83 1.93827 -0.00008 -0.00008 0.00063 0.00054 1.93881 A84 1.88176 -0.00001 0.00005 -0.00055 -0.00050 1.88126 A85 1.99537 0.00012 -0.00002 0.00038 0.00036 1.99573 A86 1.95267 0.00004 -0.00008 0.00086 0.00077 1.95345 A87 1.95432 -0.00006 0.00006 -0.00040 -0.00035 1.95397 A88 1.96601 0.00012 -0.00009 0.00111 0.00101 1.96702 A89 1.86502 0.00012 0.00006 0.00019 0.00025 1.86527 A90 1.85584 -0.00023 -0.00003 -0.00106 -0.00109 1.85475 A91 1.86317 0.00000 0.00010 -0.00082 -0.00073 1.86244 A92 1.98700 0.00020 -0.00006 0.00131 0.00120 1.98819 A93 2.13743 -0.00011 0.00015 -0.00114 -0.00104 2.13639 A94 2.15802 -0.00007 -0.00005 0.00048 0.00039 2.15841 A95 1.84230 -0.00001 0.00004 -0.00032 -0.00028 1.84201 D1 2.34081 0.00005 0.00032 -0.00524 -0.00492 2.33589 D2 -0.85922 0.00006 0.00027 -0.00556 -0.00529 -0.86451 D3 -1.67702 -0.00007 0.00084 -0.00781 -0.00697 -1.68399 D4 1.40613 -0.00006 0.00079 -0.00813 -0.00733 1.39880 D5 0.30923 -0.00001 0.00029 -0.00485 -0.00456 0.30468 D6 -2.89080 0.00000 0.00024 -0.00517 -0.00492 -2.89572 D7 -0.52931 0.00005 0.00080 0.00276 0.00356 -0.52574 D8 2.70392 0.00004 0.00100 0.00295 0.00395 2.70787 D9 -2.81423 0.00000 0.00017 0.00599 0.00616 -2.80807 D10 0.41899 -0.00002 0.00037 0.00617 0.00654 0.42554 D11 1.50204 0.00014 0.00069 0.00394 0.00463 1.50667 D12 -1.54792 0.00012 0.00089 0.00412 0.00501 -1.54291 D13 -1.03019 0.00002 -0.00036 0.00742 0.00706 -1.02313 D14 1.24433 0.00005 -0.00035 0.00702 0.00668 1.25101 D15 1.26178 0.00006 0.00030 0.00434 0.00465 1.26643 D16 -2.74688 0.00009 0.00032 0.00394 0.00426 -2.74262 D17 -3.03486 -0.00007 0.00007 0.00457 0.00464 -3.03022 D18 -0.76034 -0.00004 0.00008 0.00417 0.00425 -0.75609 D19 3.07998 0.00001 -0.00011 0.00056 0.00044 3.08043 D20 -0.07076 0.00003 -0.00014 0.00121 0.00107 -0.06969 D21 -0.00587 0.00000 -0.00007 0.00089 0.00082 -0.00505 D22 3.12657 0.00003 -0.00010 0.00154 0.00144 3.12802 D23 -3.07699 -0.00001 0.00010 -0.00035 -0.00025 -3.07724 D24 0.08681 0.00000 0.00013 -0.00033 -0.00020 0.08661 D25 0.00718 0.00000 0.00005 -0.00066 -0.00061 0.00657 D26 -3.11220 0.00001 0.00008 -0.00064 -0.00056 -3.11276 D27 -0.00036 0.00000 0.00004 -0.00044 -0.00039 -0.00076 D28 3.13671 0.00000 0.00002 -0.00030 -0.00029 3.13642 D29 -3.13287 -0.00003 0.00007 -0.00108 -0.00101 -3.13388 D30 0.00420 -0.00003 0.00004 -0.00095 -0.00091 0.00330 D31 0.00556 0.00000 0.00001 -0.00027 -0.00026 0.00530 D32 3.14036 -0.00001 -0.00001 -0.00010 -0.00012 3.14024 D33 -3.13154 0.00000 0.00003 -0.00040 -0.00037 -3.13191 D34 0.00326 -0.00001 0.00001 -0.00024 -0.00022 0.00304 D35 -0.00429 0.00001 -0.00003 0.00048 0.00046 -0.00383 D36 3.13212 0.00000 -0.00006 0.00062 0.00057 3.13269 D37 -3.13909 0.00001 -0.00001 0.00032 0.00031 -3.13878 D38 -0.00268 0.00001 -0.00004 0.00046 0.00042 -0.00226 D39 -0.00225 0.00000 0.00000 -0.00001 -0.00001 -0.00226 D40 3.11732 -0.00002 -0.00003 -0.00005 -0.00007 3.11725 D41 -3.13863 0.00000 0.00003 -0.00014 -0.00012 -3.13875 D42 -0.01906 -0.00001 0.00000 -0.00018 -0.00018 -0.01924 D43 -3.06719 0.00003 0.00003 0.00078 0.00082 -3.06637 D44 0.07258 0.00002 -0.00032 0.00285 0.00253 0.07511 D45 -0.01526 0.00002 -0.00018 0.00067 0.00049 -0.01477 D46 3.12451 0.00000 -0.00053 0.00274 0.00220 3.12671 D47 3.07329 0.00001 -0.00002 -0.00071 -0.00073 3.07256 D48 -0.06025 0.00001 -0.00026 0.00110 0.00084 -0.05941 D49 0.02081 -0.00002 0.00016 -0.00042 -0.00026 0.02055 D50 -3.11274 -0.00002 -0.00008 0.00139 0.00131 -3.11143 D51 -0.00012 0.00000 0.00007 -0.00028 -0.00021 -0.00033 D52 -3.13977 -0.00002 0.00002 -0.00049 -0.00047 -3.14024 D53 -3.13990 0.00001 0.00042 -0.00234 -0.00192 3.14137 D54 0.00364 0.00000 0.00037 -0.00255 -0.00218 0.00146 D55 0.01026 -0.00001 0.00006 -0.00037 -0.00031 0.00996 D56 -3.13582 -0.00001 -0.00009 0.00038 0.00028 -3.13554 D57 -3.13329 0.00000 0.00012 -0.00016 -0.00004 -3.13333 D58 0.00382 0.00001 -0.00004 0.00059 0.00055 0.00436 D59 -0.00475 0.00001 -0.00009 0.00062 0.00053 -0.00422 D60 3.13261 0.00001 -0.00005 0.00011 0.00006 3.13266 D61 3.14134 0.00001 0.00007 -0.00013 -0.00006 3.14128 D62 -0.00449 0.00000 0.00011 -0.00064 -0.00053 -0.00502 D63 -0.01104 0.00001 -0.00003 -0.00022 -0.00025 -0.01129 D64 3.12236 0.00001 0.00022 -0.00206 -0.00184 3.12052 D65 3.13477 0.00001 -0.00007 0.00029 0.00022 3.13499 D66 -0.01502 0.00001 0.00018 -0.00155 -0.00137 -0.01639 D67 -2.96678 0.00001 -0.00006 0.00149 0.00143 -2.96535 D68 -0.88244 0.00006 -0.00010 0.00250 0.00240 -0.88004 D69 1.20239 0.00005 -0.00009 0.00258 0.00249 1.20488 D70 1.01055 0.00005 -0.00002 0.00148 0.00146 1.01201 D71 3.09488 0.00010 -0.00007 0.00250 0.00243 3.09731 D72 -1.10347 0.00009 -0.00006 0.00257 0.00252 -1.10095 D73 2.94754 -0.00008 -0.00015 -0.00034 -0.00048 2.94706 D74 -1.21657 -0.00003 -0.00011 -0.00044 -0.00055 -1.21712 D75 0.86519 -0.00007 -0.00013 -0.00035 -0.00048 0.86471 D76 -1.01312 -0.00002 -0.00005 -0.00082 -0.00088 -1.01399 D77 1.10596 0.00002 -0.00001 -0.00093 -0.00094 1.10501 D78 -3.09546 -0.00001 -0.00004 -0.00084 -0.00088 -3.09634 D79 -1.01397 0.00001 0.00015 -0.00176 -0.00161 -1.01559 D80 -3.11113 0.00005 0.00026 -0.00241 -0.00215 -3.11328 D81 1.12980 -0.00001 0.00020 -0.00241 -0.00221 1.12758 D82 -3.09618 -0.00002 0.00021 -0.00279 -0.00258 -3.09876 D83 1.08985 0.00002 0.00032 -0.00344 -0.00312 1.08673 D84 -0.95241 -0.00004 0.00026 -0.00344 -0.00318 -0.95559 D85 1.13572 -0.00002 0.00014 -0.00251 -0.00237 1.13335 D86 -0.96144 0.00002 0.00025 -0.00315 -0.00290 -0.96434 D87 -3.00370 -0.00004 0.00019 -0.00315 -0.00297 -3.00666 D88 1.01474 -0.00001 -0.00016 0.00125 0.00109 1.01583 D89 -3.06235 0.00000 -0.00027 0.00185 0.00159 -3.06077 D90 3.10199 0.00003 -0.00024 0.00223 0.00198 3.10397 D91 -0.97511 0.00004 -0.00035 0.00283 0.00248 -0.97263 D92 -1.10961 0.00000 -0.00017 0.00154 0.00137 -1.10824 D93 1.09648 0.00002 -0.00027 0.00214 0.00186 1.09834 D94 -1.01627 -0.00003 0.00001 -0.00015 -0.00013 -1.01640 D95 -3.10537 -0.00003 0.00008 -0.00039 -0.00031 -3.10568 D96 1.10404 -0.00003 0.00008 -0.00048 -0.00041 1.10363 D97 3.05563 0.00006 0.00001 0.00049 0.00051 3.05614 D98 0.96652 0.00007 0.00008 0.00025 0.00033 0.96686 D99 -1.10725 0.00006 0.00008 0.00016 0.00023 -1.10702 D100 1.35376 0.00004 -0.00108 0.01159 0.01051 1.36428 D101 -2.84497 0.00005 -0.00110 0.01175 0.01064 -2.83433 D102 -0.79683 0.00005 -0.00124 0.01280 0.01157 -0.78526 D103 -2.75012 0.00001 -0.00108 0.01122 0.01014 -2.73998 D104 -0.66567 0.00002 -0.00110 0.01137 0.01028 -0.65540 D105 1.38247 0.00002 -0.00123 0.01243 0.01120 1.39367 D106 1.01890 0.00002 0.00006 0.00016 0.00022 1.01912 D107 -1.13737 0.00001 0.00005 0.00020 0.00025 -1.13712 D108 3.09797 0.00002 0.00002 0.00038 0.00040 3.09836 D109 3.10402 -0.00001 -0.00005 0.00064 0.00059 3.10461 D110 0.94775 -0.00002 -0.00006 0.00068 0.00062 0.94837 D111 -1.10010 0.00000 -0.00009 0.00086 0.00077 -1.09933 D112 -1.13064 0.00001 0.00005 0.00021 0.00026 -1.13039 D113 2.99627 0.00001 0.00004 0.00025 0.00029 2.99656 D114 0.94842 0.00002 0.00000 0.00044 0.00044 0.94886 D115 -3.12565 0.00007 -0.00118 0.01396 0.01278 -3.11288 D116 -1.07925 -0.00001 -0.00137 0.01430 0.01293 -1.06631 D117 0.99497 -0.00001 -0.00124 0.01339 0.01215 1.00713 D118 1.08452 0.00011 -0.00101 0.01312 0.01211 1.09663 D119 3.13092 0.00003 -0.00120 0.01347 0.01227 -3.13999 D120 -1.07804 0.00004 -0.00107 0.01256 0.01149 -1.06656 D121 -0.93873 0.00004 -0.00102 0.01260 0.01158 -0.92715 D122 1.10768 -0.00004 -0.00121 0.01295 0.01174 1.11942 D123 -3.10129 -0.00003 -0.00108 0.01204 0.01096 -3.09033 D124 -1.40011 -0.00007 -0.00008 -0.00061 -0.00069 -1.40080 D125 2.77717 -0.00004 -0.00002 -0.00039 -0.00041 2.77676 D126 0.74723 0.00009 0.00008 -0.00040 -0.00032 0.74691 D127 -3.03714 -0.00014 0.00071 -0.00752 -0.00681 -3.04395 D128 -0.94386 0.00000 0.00077 -0.00696 -0.00619 -0.95005 D129 1.15642 0.00005 0.00087 -0.00753 -0.00667 1.14975 D130 -0.25926 0.00026 -0.00158 0.03404 0.03246 -0.22679 D131 2.92216 -0.00015 -0.00323 0.01641 0.01318 2.93534 D132 -2.40409 0.00022 -0.00164 0.03389 0.03225 -2.37185 D133 0.77732 -0.00019 -0.00329 0.01625 0.01297 0.79028 D134 1.89392 0.00027 -0.00176 0.03523 0.03346 1.92738 D135 -1.20785 -0.00013 -0.00342 0.01759 0.01418 -1.19367 D136 -3.11915 -0.00018 -0.00184 -0.00190 -0.00374 -3.12290 D137 -0.01792 0.00023 -0.00016 0.01593 0.01578 -0.00214 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.107111 0.001800 NO RMS Displacement 0.016357 0.001200 NO Predicted change in Energy=-1.700849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260458 -0.841126 0.888628 2 6 0 -2.834313 0.516473 0.467408 3 6 0 -3.110377 1.484797 1.441497 4 6 0 -3.565272 2.759746 1.100886 5 6 0 -3.746843 3.072319 -0.243696 6 6 0 -3.487390 2.132100 -1.240266 7 6 0 -3.035500 0.864149 -0.877333 8 1 0 -2.856908 0.128566 -1.655617 9 1 0 -3.641544 2.387892 -2.283288 10 17 0 -4.321760 4.674244 -0.692768 11 1 0 -3.779113 3.496909 1.867587 12 1 0 -2.976171 1.240345 2.492764 13 6 0 -2.943645 -2.050882 0.235380 14 6 0 -4.296882 -2.005361 -0.130407 15 6 0 -4.939441 -3.133798 -0.641657 16 6 0 -4.240496 -4.331530 -0.797818 17 6 0 -2.897012 -4.391603 -0.426393 18 6 0 -2.257422 -3.264082 0.091218 19 1 0 -1.218302 -3.313972 0.398812 20 1 0 -2.342323 -5.320321 -0.534693 21 1 0 -4.738759 -5.208465 -1.200948 22 1 0 -5.988647 -3.073731 -0.919373 23 1 0 -4.856021 -1.081576 -0.015807 24 7 0 -0.788440 -0.924604 0.775025 25 6 0 -0.230866 -0.686420 -0.557300 26 6 0 1.254000 -1.049183 -0.573860 27 7 0 1.986830 -0.268501 0.425123 28 6 0 1.420491 -0.512790 1.751842 29 6 0 -0.063248 -0.146239 1.777604 30 1 0 -0.163779 0.942578 1.619114 31 1 0 -0.471960 -0.380231 2.768189 32 1 0 1.955272 0.106049 2.482102 33 1 0 1.533821 -1.571222 2.058465 34 6 0 3.429669 -0.495848 0.380673 35 6 0 4.093926 0.270180 -0.772378 36 8 0 5.494395 0.026670 -0.848472 37 6 0 6.262091 0.771726 0.062037 38 6 0 7.752386 0.573151 -0.156770 39 8 0 8.052208 -0.459774 -0.966065 40 1 0 9.027454 -0.485647 -1.006825 41 8 0 8.585721 1.274727 0.373690 42 1 0 6.067759 1.852184 -0.023089 43 1 0 6.064411 0.495720 1.111178 44 1 0 3.695303 -0.055976 -1.737306 45 1 0 3.884132 1.345400 -0.668069 46 1 0 3.852172 -0.141761 1.328640 47 1 0 3.690005 -1.567970 0.297124 48 1 0 1.654334 -0.835570 -1.570200 49 1 0 1.368026 -2.137033 -0.395042 50 1 0 -0.761021 -1.314146 -1.280931 51 1 0 -0.341534 0.365290 -0.872996 52 1 0 -2.454402 -0.931388 1.967231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2134202 0.0672981 0.0544915 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.8326865355 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000710 0.000041 -0.000370 Ang= -0.09 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63042398 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280241 0.000581252 -0.000085734 2 6 0.000504199 -0.000004353 -0.000055028 3 6 -0.000016516 -0.000046808 0.000131227 4 6 -0.000154599 -0.000015035 -0.000364680 5 6 -0.000019743 0.000046260 0.000563870 6 6 0.000167433 -0.000022970 -0.000313196 7 6 -0.000080441 -0.000046027 0.000090789 8 1 -0.000074495 -0.000061983 0.000078537 9 1 0.000002179 0.000003586 0.000008259 10 17 0.000000906 -0.000015628 -0.000103173 11 1 -0.000019453 -0.000004824 0.000043999 12 1 -0.000005093 0.000023360 -0.000038517 13 6 -0.000001839 -0.000619863 0.000554729 14 6 -0.000137350 0.000252003 0.000020188 15 6 -0.000133018 -0.000054789 -0.000243714 16 6 0.000204483 0.000108878 0.000441721 17 6 0.000195457 0.000390012 -0.000011501 18 6 0.000128278 -0.000033365 -0.000216289 19 1 -0.000096896 0.000164378 0.000026304 20 1 0.000000311 -0.000009636 -0.000001297 21 1 -0.000200579 -0.000314923 -0.000203840 22 1 -0.000002262 -0.000006319 0.000008822 23 1 0.000013847 -0.000071174 -0.000164625 24 7 -0.000153447 -0.000330973 0.000196750 25 6 0.000242159 -0.000035654 -0.000340282 26 6 -0.000224956 -0.000092429 -0.000256893 27 7 0.000081127 0.000075413 0.000221797 28 6 0.000162677 -0.000063610 -0.000112671 29 6 -0.000077108 -0.000104456 -0.000032126 30 1 0.000005447 0.000005586 0.000074358 31 1 -0.000005276 0.000019057 0.000050624 32 1 -0.000056815 0.000012063 0.000050623 33 1 -0.000027662 0.000021980 0.000004388 34 6 -0.000030564 -0.000013124 -0.000234503 35 6 0.000230334 -0.000116445 -0.000047076 36 8 -0.000054988 0.000039106 0.000098127 37 6 0.000132675 -0.000171879 -0.000264544 38 6 -0.000782297 0.000300927 0.000886705 39 8 0.000444349 0.000025633 -0.000228385 40 1 -0.000084661 0.000032495 0.000113967 41 8 0.000209261 -0.000327790 -0.000530115 42 1 -0.000066311 0.000046224 0.000009046 43 1 0.000030081 0.000020657 0.000078011 44 1 0.000025054 0.000069723 -0.000063194 45 1 -0.000076522 0.000123750 0.000042767 46 1 -0.000028446 -0.000155877 0.000020017 47 1 0.000009834 0.000022858 0.000068975 48 1 0.000010020 0.000126589 0.000005613 49 1 0.000035706 0.000006881 0.000105417 50 1 0.000031539 -0.000079943 -0.000041693 51 1 0.000072305 0.000078920 0.000005672 52 1 -0.000048084 0.000222287 -0.000048222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886705 RMS 0.000199392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992822 RMS 0.000139563 Search for a local minimum. Step number 7 out of a maximum of 296 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= -7.48D-06 DEPred=-1.70D-05 R= 4.40D-01 Trust test= 4.40D-01 RLast= 8.28D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00060 0.00305 0.00362 0.00706 0.00785 Eigenvalues --- 0.00819 0.00968 0.01157 0.01204 0.01374 Eigenvalues --- 0.01438 0.01558 0.01628 0.01869 0.02065 Eigenvalues --- 0.02085 0.02108 0.02115 0.02124 0.02137 Eigenvalues --- 0.02139 0.02147 0.02151 0.02152 0.02156 Eigenvalues --- 0.02159 0.02160 0.02163 0.02205 0.02232 Eigenvalues --- 0.02417 0.02564 0.02895 0.04169 0.04255 Eigenvalues --- 0.04451 0.04669 0.04873 0.04956 0.05415 Eigenvalues --- 0.05521 0.05560 0.05708 0.05761 0.06170 Eigenvalues --- 0.06186 0.06211 0.06831 0.06965 0.07614 Eigenvalues --- 0.07816 0.08874 0.08976 0.09049 0.09073 Eigenvalues --- 0.09134 0.09337 0.09686 0.11497 0.11840 Eigenvalues --- 0.12672 0.12844 0.13964 0.14412 0.14433 Eigenvalues --- 0.15936 0.15971 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16018 0.16039 Eigenvalues --- 0.16087 0.16909 0.19368 0.20584 0.20878 Eigenvalues --- 0.21702 0.21995 0.22003 0.22032 0.22063 Eigenvalues --- 0.22277 0.23051 0.23494 0.24119 0.24693 Eigenvalues --- 0.24980 0.24999 0.25018 0.25441 0.26473 Eigenvalues --- 0.28092 0.28611 0.28999 0.29169 0.29519 Eigenvalues --- 0.30470 0.30674 0.32789 0.32857 0.32923 Eigenvalues --- 0.33099 0.33167 0.33199 0.33293 0.33449 Eigenvalues --- 0.33621 0.33635 0.33813 0.34021 0.34043 Eigenvalues --- 0.34074 0.34243 0.34314 0.34407 0.34588 Eigenvalues --- 0.35071 0.35136 0.35161 0.35357 0.35382 Eigenvalues --- 0.35389 0.35452 0.35567 0.36308 0.36413 Eigenvalues --- 0.36590 0.36881 0.40893 0.41818 0.41865 Eigenvalues --- 0.41918 0.42311 0.44014 0.44454 0.45055 Eigenvalues --- 0.45600 0.45884 0.46046 0.46324 0.46454 Eigenvalues --- 0.46551 0.48602 0.52047 0.56281 0.99323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.03121850D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68042 0.50181 -0.07651 -0.12752 0.02181 Iteration 1 RMS(Cart)= 0.01253014 RMS(Int)= 0.00008593 Iteration 2 RMS(Cart)= 0.00010949 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89678 0.00003 -0.00009 0.00049 0.00040 2.89718 R2 2.90120 0.00007 0.00000 0.00005 0.00005 2.90125 R3 2.79444 -0.00037 0.00037 -0.00108 -0.00071 2.79373 R4 2.07796 -0.00009 0.00001 -0.00004 -0.00003 2.07793 R5 2.64745 -0.00008 0.00001 -0.00001 0.00000 2.64745 R6 2.65214 0.00012 0.00003 -0.00016 -0.00013 2.65202 R7 2.63780 -0.00009 0.00003 -0.00015 -0.00012 2.63769 R8 2.05532 0.00002 -0.00001 0.00004 0.00003 2.05534 R9 2.63111 0.00003 -0.00009 0.00048 0.00039 2.63150 R10 2.05013 0.00001 0.00001 -0.00002 -0.00002 2.05011 R11 2.63512 0.00002 -0.00005 0.00031 0.00025 2.63537 R12 3.32633 -0.00010 0.00035 -0.00194 -0.00159 3.32474 R13 2.63454 -0.00008 0.00000 0.00001 0.00001 2.63455 R14 2.05023 0.00000 0.00001 -0.00003 -0.00002 2.05021 R15 2.05164 0.00003 -0.00001 -0.00004 -0.00005 2.05159 R16 2.65042 -0.00015 -0.00001 0.00015 0.00014 2.65056 R17 2.64800 0.00006 0.00001 -0.00016 -0.00016 2.64785 R18 2.63725 0.00016 -0.00001 -0.00005 -0.00006 2.63720 R19 2.05203 -0.00014 0.00004 -0.00015 -0.00010 2.05192 R20 2.63715 -0.00015 -0.00001 0.00015 0.00014 2.63729 R21 2.05413 0.00001 0.00000 0.00001 0.00001 2.05414 R22 2.63650 0.00021 -0.00001 -0.00006 -0.00007 2.63643 R23 2.05259 0.00042 -0.00001 -0.00034 -0.00035 2.05224 R24 2.63771 -0.00027 0.00003 0.00002 0.00005 2.63776 R25 2.05444 0.00000 0.00000 0.00000 0.00000 2.05445 R26 2.05005 0.00010 -0.00004 0.00013 0.00009 2.05014 R27 2.76618 -0.00026 0.00007 -0.00010 -0.00003 2.76615 R28 2.76244 -0.00008 0.00018 -0.00059 -0.00041 2.76203 R29 2.88869 0.00002 0.00000 -0.00007 -0.00007 2.88861 R30 2.06901 0.00003 0.00007 -0.00025 -0.00018 2.06883 R31 2.08556 0.00003 -0.00006 0.00014 0.00008 2.08564 R32 2.76732 0.00003 -0.00005 0.00032 0.00027 2.76759 R33 2.06888 0.00005 -0.00004 0.00014 0.00011 2.06898 R34 2.09444 -0.00011 0.00002 -0.00006 -0.00004 2.09440 R35 2.76482 -0.00001 -0.00005 0.00024 0.00019 2.76501 R36 2.76149 -0.00005 0.00001 0.00011 0.00012 2.76161 R37 2.88857 0.00000 -0.00003 0.00018 0.00015 2.88871 R38 2.07202 -0.00003 0.00001 -0.00001 0.00000 2.07202 R39 2.09337 -0.00001 -0.00001 0.00001 0.00000 2.09337 R40 2.08791 0.00007 -0.00001 0.00005 0.00004 2.08795 R41 2.07272 -0.00003 -0.00001 0.00003 0.00002 2.07275 R42 2.90155 0.00005 -0.00009 0.00031 0.00022 2.90177 R43 2.07227 -0.00010 0.00005 -0.00011 -0.00006 2.07221 R44 2.09086 -0.00007 0.00003 -0.00018 -0.00015 2.09071 R45 2.69006 -0.00008 0.00001 0.00001 0.00002 2.69008 R46 2.06695 -0.00006 0.00004 -0.00009 -0.00005 2.06690 R47 2.07955 0.00004 -0.00002 0.00001 -0.00001 2.07954 R48 2.65471 -0.00013 0.00006 -0.00036 -0.00031 2.65440 R49 2.87107 -0.00004 0.00005 -0.00012 -0.00007 2.87101 R50 2.08076 0.00001 -0.00008 0.00037 0.00030 2.08106 R51 2.08381 -0.00001 0.00008 -0.00029 -0.00021 2.08359 R52 2.54362 -0.00021 0.00005 -0.00024 -0.00019 2.54343 R53 2.28965 -0.00024 -0.00003 0.00025 0.00022 2.28987 R54 1.84521 -0.00001 -0.00002 0.00010 0.00008 1.84529 A1 1.99804 0.00021 -0.00033 0.00107 0.00073 1.99877 A2 1.98399 0.00061 0.00012 0.00078 0.00090 1.98489 A3 1.85064 -0.00024 -0.00028 0.00023 -0.00005 1.85059 A4 1.94529 -0.00062 0.00013 -0.00042 -0.00030 1.94499 A5 1.84856 0.00020 0.00026 -0.00090 -0.00064 1.84791 A6 1.81965 -0.00021 0.00014 -0.00108 -0.00094 1.81871 A7 2.08845 -0.00005 -0.00006 0.00005 -0.00001 2.08845 A8 2.13690 0.00014 0.00007 -0.00002 0.00005 2.13696 A9 2.05639 -0.00009 0.00001 -0.00003 -0.00002 2.05638 A10 2.12453 0.00003 0.00000 0.00003 0.00003 2.12456 A11 2.08563 -0.00005 0.00004 -0.00020 -0.00016 2.08547 A12 2.07300 0.00002 -0.00005 0.00018 0.00013 2.07313 A13 2.07510 0.00016 -0.00008 0.00026 0.00018 2.07527 A14 2.10879 -0.00004 -0.00005 0.00029 0.00024 2.10903 A15 2.09929 -0.00013 0.00013 -0.00055 -0.00042 2.09887 A16 2.11126 -0.00026 0.00015 -0.00056 -0.00041 2.11085 A17 2.08665 0.00012 -0.00007 0.00027 0.00020 2.08685 A18 2.08526 0.00013 -0.00008 0.00029 0.00021 2.08547 A19 2.08001 0.00017 -0.00008 0.00025 0.00017 2.08018 A20 2.09631 -0.00010 0.00011 -0.00050 -0.00039 2.09592 A21 2.10685 -0.00007 -0.00004 0.00025 0.00022 2.10707 A22 2.11906 -0.00002 0.00000 0.00005 0.00004 2.11911 A23 2.08915 0.00012 0.00003 -0.00017 -0.00014 2.08901 A24 2.07477 -0.00010 -0.00003 0.00011 0.00009 2.07485 A25 2.11152 0.00093 -0.00025 0.00085 0.00060 2.11212 A26 2.10375 -0.00099 0.00031 -0.00111 -0.00080 2.10295 A27 2.06436 0.00006 -0.00002 0.00019 0.00017 2.06453 A28 2.11010 -0.00007 0.00006 -0.00027 -0.00021 2.10989 A29 2.09082 0.00010 -0.00004 0.00007 0.00003 2.09085 A30 2.08227 -0.00002 -0.00001 0.00020 0.00019 2.08245 A31 2.09945 0.00002 -0.00004 0.00014 0.00010 2.09955 A32 2.08671 -0.00001 0.00000 0.00010 0.00010 2.08681 A33 2.09702 0.00000 0.00004 -0.00024 -0.00020 2.09682 A34 2.08226 -0.00001 0.00001 -0.00002 -0.00001 2.08225 A35 2.09984 0.00001 0.00001 -0.00010 -0.00010 2.09974 A36 2.10108 0.00000 -0.00002 0.00013 0.00011 2.10118 A37 2.10039 -0.00002 0.00002 -0.00005 -0.00003 2.10036 A38 2.09621 0.00000 -0.00003 0.00015 0.00012 2.09634 A39 2.08657 0.00002 0.00001 -0.00010 -0.00009 2.08648 A40 2.10962 0.00002 -0.00002 0.00001 -0.00001 2.10961 A41 2.07114 -0.00004 -0.00004 0.00013 0.00009 2.07123 A42 2.10239 0.00002 0.00006 -0.00013 -0.00008 2.10231 A43 2.02630 0.00035 -0.00003 0.00142 0.00139 2.02769 A44 1.99444 -0.00025 0.00004 0.00018 0.00022 1.99466 A45 1.92691 -0.00002 0.00017 -0.00015 0.00002 1.92693 A46 1.91904 0.00014 0.00010 -0.00066 -0.00056 1.91848 A47 1.90057 -0.00008 -0.00015 0.00051 0.00036 1.90093 A48 1.95759 -0.00005 0.00013 -0.00017 -0.00004 1.95756 A49 1.90407 0.00000 -0.00021 0.00082 0.00062 1.90469 A50 1.89701 -0.00007 0.00012 -0.00055 -0.00043 1.89658 A51 1.88467 0.00007 -0.00001 0.00010 0.00008 1.88475 A52 1.93072 -0.00014 0.00013 -0.00049 -0.00036 1.93036 A53 1.89521 0.00012 -0.00023 0.00103 0.00081 1.89602 A54 1.90828 0.00001 -0.00002 0.00007 0.00006 1.90834 A55 1.91115 -0.00004 0.00008 -0.00025 -0.00016 1.91099 A56 1.94090 0.00006 0.00004 -0.00026 -0.00022 1.94067 A57 1.87624 0.00000 -0.00002 -0.00007 -0.00009 1.87616 A58 1.91333 0.00002 0.00002 -0.00016 -0.00014 1.91319 A59 1.97188 -0.00011 0.00023 -0.00113 -0.00090 1.97098 A60 1.96470 0.00006 -0.00009 0.00077 0.00068 1.96538 A61 1.92941 -0.00003 0.00008 -0.00027 -0.00020 1.92922 A62 1.89749 -0.00001 0.00004 0.00003 0.00006 1.89755 A63 1.95081 -0.00002 -0.00002 0.00008 0.00007 1.95087 A64 1.90378 0.00001 0.00001 0.00004 0.00005 1.90383 A65 1.90050 0.00003 -0.00006 0.00006 0.00000 1.90050 A66 1.88075 0.00002 -0.00005 0.00007 0.00002 1.88077 A67 1.92016 0.00002 0.00011 -0.00021 -0.00010 1.92006 A68 1.96189 -0.00004 0.00000 0.00000 -0.00001 1.96189 A69 1.89753 0.00003 -0.00003 0.00023 0.00019 1.89773 A70 1.89887 0.00006 -0.00009 0.00020 0.00011 1.89898 A71 1.90262 -0.00005 -0.00002 -0.00002 -0.00004 1.90257 A72 1.88166 -0.00001 0.00004 -0.00020 -0.00016 1.88149 A73 1.95236 -0.00018 0.00015 -0.00105 -0.00090 1.95146 A74 1.87956 -0.00003 0.00008 0.00037 0.00045 1.88001 A75 1.96640 0.00006 0.00002 -0.00022 -0.00020 1.96620 A76 1.89801 0.00013 -0.00010 0.00044 0.00033 1.89834 A77 1.90173 0.00004 -0.00007 0.00010 0.00003 1.90176 A78 1.86242 -0.00002 -0.00009 0.00048 0.00038 1.86280 A79 1.96104 0.00028 -0.00018 0.00044 0.00026 1.96130 A80 1.93484 -0.00006 0.00012 -0.00049 -0.00037 1.93448 A81 1.91113 0.00008 -0.00026 0.00072 0.00046 1.91159 A82 1.83421 -0.00016 0.00031 -0.00046 -0.00014 1.83407 A83 1.93881 -0.00017 -0.00003 0.00011 0.00008 1.93889 A84 1.88126 0.00001 0.00007 -0.00042 -0.00035 1.88091 A85 1.99573 -0.00001 -0.00008 0.00026 0.00018 1.99590 A86 1.95345 0.00000 -0.00008 0.00059 0.00051 1.95395 A87 1.95397 0.00004 0.00000 -0.00013 -0.00013 1.95384 A88 1.96702 -0.00002 -0.00015 0.00077 0.00062 1.96764 A89 1.86527 -0.00007 -0.00019 0.00007 -0.00012 1.86515 A90 1.85475 0.00004 0.00039 -0.00085 -0.00046 1.85429 A91 1.86244 0.00000 0.00006 -0.00056 -0.00050 1.86194 A92 1.98819 0.00015 -0.00027 0.00109 0.00083 1.98902 A93 2.13639 0.00000 0.00006 -0.00091 -0.00083 2.13556 A94 2.15841 -0.00016 -0.00001 -0.00016 -0.00015 2.15826 A95 1.84201 -0.00001 0.00002 -0.00025 -0.00022 1.84179 D1 2.33589 0.00015 0.00289 -0.00111 0.00178 2.33767 D2 -0.86451 0.00018 0.00342 -0.00101 0.00240 -0.86211 D3 -1.68399 0.00003 0.00287 0.00004 0.00291 -1.68108 D4 1.39880 0.00006 0.00340 0.00013 0.00353 1.40233 D5 0.30468 -0.00005 0.00293 -0.00073 0.00220 0.30688 D6 -2.89572 -0.00002 0.00346 -0.00064 0.00283 -2.89290 D7 -0.52574 0.00017 -0.00281 0.00095 -0.00185 -0.52760 D8 2.70787 0.00014 -0.00340 0.00194 -0.00146 2.70640 D9 -2.80807 -0.00031 -0.00279 -0.00074 -0.00353 -2.81160 D10 0.42554 -0.00034 -0.00338 0.00024 -0.00314 0.42240 D11 1.50667 0.00012 -0.00316 0.00122 -0.00194 1.50473 D12 -1.54291 0.00009 -0.00375 0.00221 -0.00155 -1.54445 D13 -1.02313 -0.00026 -0.00239 -0.00139 -0.00378 -1.02691 D14 1.25101 -0.00019 -0.00212 0.00001 -0.00212 1.24889 D15 1.26643 0.00001 -0.00264 0.00044 -0.00220 1.26423 D16 -2.74262 0.00008 -0.00237 0.00184 -0.00053 -2.74316 D17 -3.03022 -0.00015 -0.00220 -0.00139 -0.00359 -3.03381 D18 -0.75609 -0.00008 -0.00193 0.00001 -0.00192 -0.75801 D19 3.08043 0.00001 0.00020 0.00042 0.00062 3.08104 D20 -0.06969 0.00003 0.00008 0.00137 0.00144 -0.06825 D21 -0.00505 -0.00003 -0.00031 0.00033 0.00002 -0.00503 D22 3.12802 0.00000 -0.00043 0.00128 0.00085 3.12887 D23 -3.07724 -0.00001 -0.00025 -0.00031 -0.00056 -3.07780 D24 0.08661 0.00001 -0.00025 0.00022 -0.00002 0.08659 D25 0.00657 0.00002 0.00027 -0.00021 0.00005 0.00662 D26 -3.11276 0.00005 0.00027 0.00032 0.00059 -3.11217 D27 -0.00076 0.00001 0.00012 -0.00011 0.00001 -0.00075 D28 3.13642 0.00001 0.00013 -0.00014 -0.00001 3.13641 D29 -3.13388 -0.00001 0.00024 -0.00105 -0.00081 -3.13470 D30 0.00330 -0.00001 0.00025 -0.00108 -0.00083 0.00246 D31 0.00530 0.00000 0.00012 -0.00024 -0.00012 0.00518 D32 3.14024 -0.00001 0.00005 -0.00026 -0.00021 3.14003 D33 -3.13191 0.00001 0.00011 -0.00021 -0.00010 -3.13200 D34 0.00304 0.00000 0.00005 -0.00024 -0.00019 0.00285 D35 -0.00383 -0.00001 -0.00016 0.00035 0.00019 -0.00364 D36 3.13269 -0.00001 -0.00018 0.00029 0.00011 3.13280 D37 -3.13878 0.00001 -0.00009 0.00037 0.00028 -3.13849 D38 -0.00226 0.00000 -0.00011 0.00031 0.00021 -0.00205 D39 -0.00226 -0.00001 -0.00004 -0.00011 -0.00015 -0.00242 D40 3.11725 -0.00003 -0.00004 -0.00065 -0.00069 3.11656 D41 -3.13875 0.00000 -0.00002 -0.00005 -0.00008 -3.13882 D42 -0.01924 -0.00002 -0.00003 -0.00058 -0.00061 -0.01985 D43 -3.06637 0.00004 -0.00040 0.00111 0.00072 -3.06565 D44 0.07511 -0.00002 -0.00026 0.00108 0.00082 0.07593 D45 -0.01477 0.00002 0.00020 0.00008 0.00028 -0.01449 D46 3.12671 -0.00005 0.00034 0.00005 0.00039 3.12710 D47 3.07256 0.00005 0.00033 -0.00081 -0.00048 3.07209 D48 -0.05941 -0.00002 0.00024 -0.00118 -0.00094 -0.06035 D49 0.02055 -0.00002 -0.00023 0.00011 -0.00012 0.02043 D50 -3.11143 -0.00010 -0.00032 -0.00026 -0.00059 -3.11201 D51 -0.00033 0.00000 -0.00008 -0.00006 -0.00013 -0.00047 D52 -3.14024 -0.00002 0.00013 -0.00065 -0.00051 -3.14075 D53 3.14137 0.00006 -0.00022 -0.00002 -0.00023 3.14113 D54 0.00146 0.00004 -0.00001 -0.00061 -0.00062 0.00085 D55 0.00996 -0.00001 -0.00002 -0.00017 -0.00019 0.00977 D56 -3.13554 -0.00001 0.00010 -0.00007 0.00002 -3.13551 D57 -3.13333 0.00001 -0.00023 0.00043 0.00020 -3.13314 D58 0.00436 0.00001 -0.00011 0.00052 0.00041 0.00477 D59 -0.00422 0.00000 -0.00001 0.00036 0.00035 -0.00387 D60 3.13266 0.00003 0.00009 0.00025 0.00034 3.13301 D61 3.14128 0.00000 -0.00013 0.00027 0.00014 3.14142 D62 -0.00502 0.00003 -0.00002 0.00015 0.00013 -0.00490 D63 -0.01129 0.00001 0.00014 -0.00034 -0.00020 -0.01149 D64 3.12052 0.00009 0.00023 0.00005 0.00028 3.12080 D65 3.13499 -0.00001 0.00003 -0.00022 -0.00019 3.13480 D66 -0.01639 0.00007 0.00013 0.00016 0.00029 -0.01610 D67 -2.96535 -0.00002 -0.00033 0.00307 0.00273 -2.96261 D68 -0.88004 0.00001 -0.00061 0.00399 0.00337 -0.87667 D69 1.20488 0.00001 -0.00065 0.00434 0.00369 1.20857 D70 1.01201 0.00003 -0.00053 0.00160 0.00107 1.01308 D71 3.09731 0.00006 -0.00081 0.00252 0.00171 3.09902 D72 -1.10095 0.00005 -0.00085 0.00287 0.00203 -1.09892 D73 2.94706 -0.00021 0.00032 -0.00309 -0.00277 2.94429 D74 -1.21712 -0.00015 0.00029 -0.00298 -0.00269 -1.21981 D75 0.86471 -0.00018 0.00031 -0.00308 -0.00278 0.86193 D76 -1.01399 0.00004 0.00048 -0.00102 -0.00053 -1.01453 D77 1.10501 0.00010 0.00045 -0.00091 -0.00046 1.10455 D78 -3.09634 0.00007 0.00047 -0.00101 -0.00054 -3.09688 D79 -1.01559 -0.00002 0.00028 -0.00136 -0.00108 -1.01666 D80 -3.11328 0.00005 0.00024 -0.00141 -0.00117 -3.11445 D81 1.12758 -0.00003 0.00041 -0.00196 -0.00155 1.12603 D82 -3.09876 0.00000 0.00053 -0.00208 -0.00155 -3.10031 D83 1.08673 0.00007 0.00049 -0.00214 -0.00165 1.08508 D84 -0.95559 0.00000 0.00065 -0.00268 -0.00203 -0.95762 D85 1.13335 -0.00003 0.00059 -0.00235 -0.00176 1.13159 D86 -0.96434 0.00003 0.00055 -0.00241 -0.00185 -0.96619 D87 -3.00666 -0.00004 0.00072 -0.00295 -0.00224 -3.00890 D88 1.01583 -0.00002 -0.00003 0.00083 0.00080 1.01663 D89 -3.06077 -0.00001 0.00005 0.00086 0.00091 -3.05986 D90 3.10397 0.00001 -0.00017 0.00165 0.00147 3.10544 D91 -0.97263 0.00002 -0.00010 0.00168 0.00158 -0.97105 D92 -1.10824 0.00002 -0.00012 0.00125 0.00113 -1.10712 D93 1.09834 0.00003 -0.00005 0.00128 0.00124 1.09958 D94 -1.01640 -0.00004 0.00001 -0.00009 -0.00008 -1.01648 D95 -3.10568 -0.00003 -0.00007 0.00001 -0.00006 -3.10574 D96 1.10363 -0.00003 -0.00003 -0.00014 -0.00017 1.10346 D97 3.05614 0.00005 -0.00024 0.00095 0.00071 3.05684 D98 0.96686 0.00005 -0.00033 0.00105 0.00072 0.96758 D99 -1.10702 0.00005 -0.00028 0.00090 0.00061 -1.10641 D100 1.36428 0.00000 -0.00137 0.00931 0.00794 1.37221 D101 -2.83433 0.00004 -0.00136 0.00946 0.00810 -2.82623 D102 -0.78526 0.00004 -0.00141 0.01015 0.00874 -0.77653 D103 -2.73998 -0.00001 -0.00123 0.00881 0.00757 -2.73240 D104 -0.65540 0.00003 -0.00122 0.00896 0.00774 -0.64766 D105 1.39367 0.00002 -0.00127 0.00965 0.00837 1.40204 D106 1.01912 -0.00002 -0.00023 0.00011 -0.00012 1.01900 D107 -1.13712 -0.00002 -0.00024 0.00012 -0.00012 -1.13724 D108 3.09836 -0.00001 -0.00022 0.00026 0.00003 3.09840 D109 3.10461 -0.00004 -0.00013 0.00000 -0.00013 3.10448 D110 0.94837 -0.00004 -0.00014 0.00001 -0.00013 0.94824 D111 -1.09933 -0.00003 -0.00012 0.00015 0.00002 -1.09931 D112 -1.13039 0.00000 -0.00022 0.00014 -0.00007 -1.13046 D113 2.99656 0.00001 -0.00023 0.00015 -0.00008 2.99648 D114 0.94886 0.00002 -0.00021 0.00029 0.00008 0.94894 D115 -3.11288 0.00003 -0.00202 0.01223 0.01021 -3.10267 D116 -1.06631 -0.00003 -0.00166 0.01162 0.00995 -1.05636 D117 1.00713 -0.00001 -0.00166 0.01125 0.00959 1.01671 D118 1.09663 0.00009 -0.00214 0.01213 0.00999 1.10661 D119 -3.13999 0.00003 -0.00179 0.01152 0.00973 -3.13026 D120 -1.06656 0.00005 -0.00178 0.01115 0.00937 -1.05719 D121 -0.92715 0.00002 -0.00194 0.01127 0.00934 -0.91781 D122 1.11942 -0.00004 -0.00158 0.01066 0.00908 1.12850 D123 -3.09033 -0.00002 -0.00158 0.01029 0.00872 -3.08162 D124 -1.40080 -0.00006 0.00041 -0.00053 -0.00012 -1.40093 D125 2.77676 -0.00004 0.00017 0.00010 0.00027 2.77703 D126 0.74691 0.00013 -0.00008 0.00080 0.00072 0.74764 D127 -3.04395 0.00003 0.00086 -0.00515 -0.00429 -3.04824 D128 -0.95005 -0.00003 0.00056 -0.00474 -0.00418 -0.95423 D129 1.14975 -0.00001 0.00052 -0.00501 -0.00449 1.14527 D130 -0.22679 -0.00013 -0.00694 0.02429 0.01735 -0.20944 D131 2.93534 0.00028 0.00089 0.02330 0.02418 2.95952 D132 -2.37185 -0.00014 -0.00676 0.02404 0.01728 -2.35456 D133 0.79028 0.00027 0.00106 0.02305 0.02411 0.81440 D134 1.92738 -0.00012 -0.00692 0.02504 0.01812 1.94550 D135 -1.19367 0.00029 0.00090 0.02404 0.02495 -1.16873 D136 -3.12290 0.00008 0.00384 0.00162 0.00545 -3.11744 D137 -0.00214 -0.00033 -0.00409 0.00261 -0.00149 -0.00362 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.105509 0.001800 NO RMS Displacement 0.012517 0.001200 NO Predicted change in Energy=-1.476315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257180 -0.841756 0.887264 2 6 0 -2.839092 0.512555 0.465743 3 6 0 -3.117799 1.480616 1.439342 4 6 0 -3.580728 2.752517 1.098412 5 6 0 -3.767952 3.062608 -0.246184 6 6 0 -3.505855 2.122297 -1.242162 7 6 0 -3.045971 0.857339 -0.878807 8 1 0 -2.865975 0.121493 -1.656479 9 1 0 -3.664344 2.376062 -2.285017 10 17 0 -4.353073 4.659849 -0.695467 11 1 0 -3.796581 3.489629 1.864584 12 1 0 -2.978477 1.238396 2.490474 13 6 0 -2.933392 -2.056393 0.235758 14 6 0 -4.287749 -2.021174 -0.127300 15 6 0 -4.922796 -3.154951 -0.636030 16 6 0 -4.215202 -4.347641 -0.792511 17 6 0 -2.870492 -4.397208 -0.424124 18 6 0 -2.238345 -3.264414 0.091185 19 1 0 -1.198054 -3.306142 0.396199 20 1 0 -2.308895 -5.321707 -0.532940 21 1 0 -4.707748 -5.228476 -1.193665 22 1 0 -5.973105 -3.103327 -0.911285 23 1 0 -4.853384 -1.101429 -0.012597 24 7 0 -0.785077 -0.917738 0.774408 25 6 0 -0.226538 -0.682095 -0.557947 26 6 0 1.259205 -1.041235 -0.570824 27 7 0 1.988259 -0.254263 0.426194 28 6 0 1.420822 -0.495462 1.753122 29 6 0 -0.064183 -0.133493 1.775185 30 1 0 -0.168022 0.954425 1.612573 31 1 0 -0.473668 -0.365039 2.766036 32 1 0 1.952548 0.127785 2.481863 33 1 0 1.537005 -1.552386 2.063857 34 6 0 3.431807 -0.477816 0.383383 35 6 0 4.095008 0.295216 -0.765748 36 8 0 5.494056 0.046188 -0.849919 37 6 0 6.269025 0.779783 0.063478 38 6 0 7.757478 0.572148 -0.159180 39 8 0 8.049079 -0.444193 -0.991963 40 1 0 9.024201 -0.480861 -1.028234 41 8 0 8.596612 1.249277 0.393706 42 1 0 6.082249 1.862271 -0.014508 43 1 0 6.071865 0.499280 1.111405 44 1 0 3.690966 -0.021145 -1.731651 45 1 0 3.890332 1.370465 -0.652039 46 1 0 3.852143 -0.126899 1.333453 47 1 0 3.694736 -1.548839 0.295050 48 1 0 1.661270 -0.831146 -1.567280 49 1 0 1.375741 -2.127932 -0.386815 50 1 0 -0.754358 -1.312688 -1.280644 51 1 0 -0.338729 0.368634 -0.876506 52 1 0 -2.450148 -0.932678 1.965970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2136727 0.0671920 0.0544465 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.5536375371 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000384 -0.000049 -0.001295 Ang= 0.15 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63044500 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182867 0.000473028 -0.000069458 2 6 0.000415586 -0.000038985 -0.000154559 3 6 0.000018797 0.000008522 0.000086140 4 6 -0.000267034 -0.000006784 -0.000252200 5 6 0.000006530 0.000002181 0.000084520 6 6 0.000248535 -0.000006161 -0.000232625 7 6 -0.000099296 -0.000030894 0.000071977 8 1 -0.000113455 -0.000019544 0.000052242 9 1 -0.000028253 -0.000006077 -0.000012156 10 17 -0.000001237 0.000015131 0.000207771 11 1 0.000009643 -0.000002649 0.000021286 12 1 -0.000003406 -0.000020198 -0.000013954 13 6 0.000013486 -0.000583596 0.000589221 14 6 -0.000133159 0.000348056 -0.000025202 15 6 -0.000138236 -0.000085274 -0.000283037 16 6 0.000276242 0.000192172 0.000552384 17 6 0.000203679 0.000401213 -0.000015906 18 6 0.000023340 -0.000080867 -0.000305114 19 1 -0.000060391 0.000084675 0.000041319 20 1 -0.000002606 -0.000023916 -0.000002020 21 1 -0.000262988 -0.000402559 -0.000265728 22 1 -0.000010765 0.000006904 0.000025447 23 1 0.000045009 -0.000061861 -0.000121789 24 7 -0.000212660 -0.000231020 0.000164113 25 6 0.000286211 -0.000031873 -0.000175521 26 6 -0.000198014 -0.000036222 -0.000207187 27 7 0.000048565 0.000000024 0.000135371 28 6 0.000144373 -0.000022949 -0.000083820 29 6 -0.000016034 -0.000023156 -0.000068333 30 1 0.000004427 0.000020248 0.000066215 31 1 -0.000015277 0.000014706 0.000038298 32 1 -0.000065964 0.000017991 0.000055911 33 1 -0.000034689 0.000018832 0.000017701 34 6 -0.000018196 0.000046667 -0.000140735 35 6 0.000165674 -0.000126009 -0.000091614 36 8 -0.000026080 0.000035208 0.000126213 37 6 -0.000086337 -0.000062040 0.000012103 38 6 0.000069594 0.000158732 0.000019851 39 8 0.000240367 0.000083745 -0.000042187 40 1 -0.000113629 0.000017327 0.000170087 41 8 -0.000136517 -0.000315755 -0.000185221 42 1 -0.000050860 -0.000001273 0.000039215 43 1 -0.000009408 0.000055078 0.000023265 44 1 0.000021900 0.000017338 -0.000058178 45 1 -0.000062556 0.000123717 0.000024666 46 1 -0.000020612 -0.000143123 -0.000018349 47 1 0.000016774 0.000045094 0.000062721 48 1 0.000029550 0.000096592 0.000027868 49 1 0.000024822 -0.000001732 0.000111003 50 1 0.000006532 -0.000099140 -0.000070091 51 1 0.000061905 0.000008861 0.000046934 52 1 -0.000011014 0.000171617 0.000021142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589221 RMS 0.000154383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638983 RMS 0.000099022 Search for a local minimum. Step number 8 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.10D-05 DEPred=-1.48D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 7.1352D-01 1.9599D-01 Trust test= 1.42D+00 RLast= 6.53D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00061 0.00278 0.00340 0.00717 0.00789 Eigenvalues --- 0.00810 0.00990 0.01158 0.01196 0.01373 Eigenvalues --- 0.01452 0.01587 0.01631 0.01862 0.02073 Eigenvalues --- 0.02083 0.02111 0.02117 0.02126 0.02138 Eigenvalues --- 0.02139 0.02148 0.02150 0.02152 0.02156 Eigenvalues --- 0.02158 0.02160 0.02164 0.02199 0.02240 Eigenvalues --- 0.02508 0.02767 0.02896 0.04175 0.04446 Eigenvalues --- 0.04658 0.04753 0.04875 0.04945 0.05384 Eigenvalues --- 0.05505 0.05527 0.05707 0.05750 0.06187 Eigenvalues --- 0.06200 0.06252 0.06833 0.07082 0.07623 Eigenvalues --- 0.07808 0.08899 0.08979 0.09046 0.09062 Eigenvalues --- 0.09130 0.09312 0.09688 0.11499 0.11800 Eigenvalues --- 0.12664 0.12878 0.13988 0.14432 0.14530 Eigenvalues --- 0.15930 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16017 0.16023 0.16050 Eigenvalues --- 0.16139 0.16827 0.19527 0.20486 0.20694 Eigenvalues --- 0.21712 0.21998 0.22006 0.22038 0.22068 Eigenvalues --- 0.22329 0.23092 0.23408 0.24025 0.24759 Eigenvalues --- 0.24809 0.25000 0.25080 0.25135 0.25812 Eigenvalues --- 0.28095 0.28461 0.29018 0.29506 0.29985 Eigenvalues --- 0.30392 0.30515 0.32698 0.32860 0.32892 Eigenvalues --- 0.32988 0.33142 0.33187 0.33239 0.33317 Eigenvalues --- 0.33618 0.33634 0.33728 0.34020 0.34042 Eigenvalues --- 0.34063 0.34236 0.34312 0.34408 0.34539 Eigenvalues --- 0.35072 0.35136 0.35161 0.35354 0.35384 Eigenvalues --- 0.35392 0.35455 0.35677 0.36139 0.36420 Eigenvalues --- 0.36589 0.36893 0.39643 0.41800 0.41842 Eigenvalues --- 0.41923 0.42059 0.42664 0.44598 0.45016 Eigenvalues --- 0.45548 0.45993 0.46043 0.46332 0.46436 Eigenvalues --- 0.46546 0.48129 0.52111 0.55977 1.00218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.44061016D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91979 -0.61556 -0.37551 0.01413 0.05716 Iteration 1 RMS(Cart)= 0.02595161 RMS(Int)= 0.00060776 Iteration 2 RMS(Cart)= 0.00077701 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89718 -0.00015 0.00047 -0.00049 -0.00002 2.89716 R2 2.90125 0.00009 -0.00007 0.00049 0.00042 2.90167 R3 2.79373 -0.00030 -0.00101 -0.00061 -0.00162 2.79211 R4 2.07793 -0.00006 -0.00001 -0.00003 -0.00004 2.07789 R5 2.64745 -0.00008 0.00001 -0.00007 -0.00006 2.64739 R6 2.65202 0.00012 -0.00020 0.00006 -0.00014 2.65187 R7 2.63769 -0.00008 -0.00014 -0.00020 -0.00034 2.63735 R8 2.05534 0.00001 0.00003 0.00000 0.00003 2.05537 R9 2.63150 -0.00006 0.00051 0.00011 0.00061 2.63212 R10 2.05011 0.00002 -0.00003 0.00006 0.00003 2.05014 R11 2.63537 -0.00005 0.00032 0.00004 0.00036 2.63574 R12 3.32474 0.00021 -0.00201 -0.00022 -0.00223 3.32251 R13 2.63455 -0.00010 0.00002 -0.00017 -0.00015 2.63440 R14 2.05021 0.00002 -0.00003 0.00007 0.00003 2.05024 R15 2.05159 0.00007 -0.00005 0.00013 0.00008 2.05166 R16 2.65056 -0.00022 0.00017 -0.00019 -0.00002 2.65054 R17 2.64785 0.00014 -0.00020 0.00012 -0.00008 2.64777 R18 2.63720 0.00016 -0.00009 0.00007 -0.00002 2.63718 R19 2.05192 -0.00009 -0.00010 -0.00011 -0.00021 2.05172 R20 2.63729 -0.00019 0.00020 -0.00015 0.00005 2.63734 R21 2.05414 0.00001 0.00001 0.00003 0.00004 2.05418 R22 2.63643 0.00022 -0.00010 0.00016 0.00005 2.63648 R23 2.05224 0.00055 -0.00050 0.00074 0.00024 2.05249 R24 2.63776 -0.00026 0.00008 -0.00011 -0.00003 2.63773 R25 2.05445 0.00000 0.00000 0.00001 0.00001 2.05446 R26 2.05014 0.00004 0.00011 -0.00007 0.00004 2.05018 R27 2.76615 -0.00030 -0.00002 -0.00038 -0.00040 2.76575 R28 2.76203 0.00001 -0.00055 0.00005 -0.00050 2.76153 R29 2.88861 0.00003 -0.00009 0.00002 -0.00007 2.88855 R30 2.06883 0.00007 -0.00025 0.00010 -0.00015 2.06868 R31 2.08564 0.00004 0.00013 0.00013 0.00026 2.08590 R32 2.76759 0.00002 0.00032 0.00028 0.00059 2.76818 R33 2.06898 0.00003 0.00013 0.00006 0.00019 2.06918 R34 2.09440 -0.00011 -0.00003 -0.00023 -0.00025 2.09415 R35 2.76501 -0.00002 0.00025 -0.00002 0.00023 2.76524 R36 2.76161 -0.00002 0.00014 0.00031 0.00045 2.76207 R37 2.88871 -0.00001 0.00019 0.00006 0.00025 2.88897 R38 2.07202 -0.00003 0.00000 -0.00004 -0.00003 2.07198 R39 2.09337 -0.00002 0.00001 -0.00010 -0.00009 2.09328 R40 2.08795 0.00007 0.00003 0.00015 0.00018 2.08813 R41 2.07275 -0.00003 0.00003 -0.00004 -0.00001 2.07274 R42 2.90177 -0.00001 0.00030 -0.00015 0.00015 2.90192 R43 2.07221 -0.00008 -0.00008 -0.00007 -0.00015 2.07206 R44 2.09071 -0.00007 -0.00017 -0.00031 -0.00049 2.09022 R45 2.69008 -0.00009 0.00004 -0.00010 -0.00006 2.69002 R46 2.06690 -0.00003 -0.00007 0.00003 -0.00004 2.06685 R47 2.07954 0.00003 0.00000 -0.00005 -0.00006 2.07949 R48 2.65440 -0.00010 -0.00036 -0.00049 -0.00085 2.65355 R49 2.87101 -0.00004 -0.00010 -0.00005 -0.00014 2.87086 R50 2.08106 0.00003 0.00038 0.00041 0.00079 2.08185 R51 2.08359 -0.00003 -0.00029 -0.00027 -0.00055 2.08304 R52 2.54343 -0.00018 -0.00021 -0.00039 -0.00060 2.54283 R53 2.28987 -0.00036 0.00029 -0.00004 0.00025 2.29012 R54 1.84529 -0.00005 0.00011 -0.00004 0.00007 1.84536 A1 1.99877 0.00007 0.00064 -0.00046 0.00018 1.99895 A2 1.98489 0.00027 0.00056 -0.00030 0.00026 1.98516 A3 1.85059 -0.00013 0.00044 -0.00053 -0.00009 1.85050 A4 1.94499 -0.00028 -0.00044 0.00018 -0.00026 1.94473 A5 1.84791 0.00014 -0.00080 0.00080 -0.00001 1.84791 A6 1.81871 -0.00009 -0.00059 0.00046 -0.00013 1.81858 A7 2.08845 0.00004 0.00008 0.00024 0.00032 2.08877 A8 2.13696 0.00001 -0.00009 -0.00031 -0.00040 2.13656 A9 2.05638 -0.00005 0.00002 0.00005 0.00007 2.05644 A10 2.12456 -0.00002 0.00002 -0.00018 -0.00016 2.12440 A11 2.08547 -0.00001 -0.00018 0.00002 -0.00016 2.08531 A12 2.07313 0.00002 0.00017 0.00016 0.00032 2.07345 A13 2.07527 0.00016 0.00020 0.00047 0.00067 2.07594 A14 2.10903 -0.00007 0.00031 -0.00010 0.00021 2.10924 A15 2.09887 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-2.73240 -0.00001 0.00896 0.01138 0.02034 -2.71206 D104 -0.64766 0.00005 0.00912 0.01214 0.02125 -0.62641 D105 1.40204 0.00004 0.00987 0.01292 0.02279 1.42483 D106 1.01900 -0.00002 0.00002 -0.00016 -0.00014 1.01886 D107 -1.13724 0.00000 0.00005 0.00001 0.00006 -1.13718 D108 3.09840 0.00001 0.00021 0.00040 0.00061 3.09901 D109 3.10448 -0.00005 0.00002 -0.00076 -0.00074 3.10374 D110 0.94824 -0.00004 0.00005 -0.00059 -0.00055 0.94769 D111 -1.09931 -0.00003 0.00021 -0.00021 0.00000 -1.09930 D112 -1.13046 0.00000 0.00007 -0.00015 -0.00008 -1.13054 D113 2.99648 0.00002 0.00009 0.00002 0.00011 2.99659 D114 0.94894 0.00002 0.00026 0.00041 0.00066 0.94960 D115 -3.10267 -0.00001 0.01234 0.00959 0.02193 -3.08074 D116 -1.05636 -0.00002 0.01192 0.01080 0.02271 -1.03365 D117 1.01671 -0.00001 0.01147 0.01020 0.02167 1.03839 D118 1.10661 0.00004 0.01211 0.00902 0.02113 1.12774 D119 -3.13026 0.00003 0.01169 0.01022 0.02191 -3.10835 D120 -1.05719 0.00004 0.01124 0.00963 0.02087 -1.03632 D121 -0.91781 -0.00001 0.01131 0.00842 0.01974 -0.89807 D122 1.12850 -0.00002 0.01089 0.00963 0.02052 1.14902 D123 -3.08162 -0.00001 0.01044 0.00904 0.01948 -3.06213 D124 -1.40093 -0.00003 -0.00041 0.00363 0.00322 -1.39771 D125 2.77703 -0.00001 0.00013 0.00341 0.00354 2.78057 D126 0.74764 0.00012 0.00070 0.00369 0.00439 0.75202 D127 -3.04824 0.00002 -0.00534 -0.00317 -0.00851 -3.05675 D128 -0.95423 0.00002 -0.00500 -0.00340 -0.00840 -0.96263 D129 1.14527 0.00003 -0.00532 -0.00401 -0.00933 1.13594 D130 -0.20944 0.00007 0.02387 0.03470 0.05857 -0.15087 D131 2.95952 0.00005 0.02397 0.03075 0.05472 3.01424 D132 -2.35456 0.00007 0.02369 0.03497 0.05866 -2.29590 D133 0.81440 0.00004 0.02378 0.03103 0.05481 0.86921 D134 1.94550 0.00007 0.02471 0.03588 0.06059 2.00609 D135 -1.16873 0.00004 0.02481 0.03194 0.05674 -1.11198 D136 -3.11744 -0.00019 0.00292 -0.00584 -0.00293 -3.12037 D137 -0.00362 -0.00016 0.00281 -0.00185 0.00096 -0.00267 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.216542 0.001800 NO RMS Displacement 0.025884 0.001200 NO Predicted change in Energy=-1.469082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.254301 -0.844052 0.887850 2 6 0 -2.844681 0.506229 0.465208 3 6 0 -3.134404 1.471646 1.438172 4 6 0 -3.605582 2.739956 1.095908 5 6 0 -3.790232 3.050034 -0.249381 6 6 0 -3.516600 2.111720 -1.244409 7 6 0 -3.048666 0.850127 -0.879931 8 1 0 -2.860045 0.116072 -1.657310 9 1 0 -3.672553 2.365096 -2.287759 10 17 0 -4.385578 4.641871 -0.699789 11 1 0 -3.830236 3.475233 1.861339 12 1 0 -2.996515 1.230043 2.489650 13 6 0 -2.921079 -2.063656 0.235372 14 6 0 -4.272539 -2.036419 -0.138952 15 6 0 -4.897687 -3.175539 -0.647982 16 6 0 -4.182979 -4.365370 -0.793768 17 6 0 -2.840897 -4.406579 -0.414813 18 6 0 -2.218604 -3.268479 0.100756 19 1 0 -1.180107 -3.303240 0.412750 20 1 0 -2.273572 -5.328467 -0.515837 21 1 0 -4.668197 -5.250352 -1.195072 22 1 0 -5.946100 -3.130704 -0.931604 23 1 0 -4.843390 -1.119047 -0.032421 24 7 0 -0.782383 -0.910357 0.777732 25 6 0 -0.222376 -0.678921 -0.554514 26 6 0 1.264756 -1.032266 -0.562079 27 7 0 1.987946 -0.236127 0.432391 28 6 0 1.419107 -0.472746 1.759678 29 6 0 -0.067727 -0.117473 1.775786 30 1 0 -0.175817 0.969124 1.606592 31 1 0 -0.478695 -0.344637 2.767035 32 1 0 1.946297 0.157422 2.485731 33 1 0 1.539507 -1.527288 2.076664 34 6 0 3.432838 -0.452653 0.390612 35 6 0 4.092073 0.342096 -0.746025 36 8 0 5.487608 0.082157 -0.852142 37 6 0 6.278916 0.782090 0.072898 38 6 0 7.763097 0.558641 -0.162109 39 8 0 8.037606 -0.393162 -1.072808 40 1 0 9.012018 -0.445604 -1.109734 41 8 0 8.613620 1.173371 0.444003 42 1 0 6.107657 1.869122 0.020935 43 1 0 6.084270 0.481798 1.115490 44 1 0 3.673622 0.053702 -1.714518 45 1 0 3.899842 1.416305 -0.604466 46 1 0 3.849942 -0.115421 1.346949 47 1 0 3.700683 -1.520582 0.284588 48 1 0 1.669961 -0.826993 -1.558378 49 1 0 1.385037 -2.117118 -0.370550 50 1 0 -0.746952 -1.314314 -1.275248 51 1 0 -0.337567 0.370253 -0.877575 52 1 0 -2.448477 -0.936076 1.966223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2139552 0.0670895 0.0544437 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.5606028114 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000168 0.000041 -0.001448 Ang= -0.17 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63046830 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133587 0.000117556 0.000134446 2 6 0.000353695 -0.000037195 -0.000212425 3 6 -0.000021686 0.000042222 -0.000015293 4 6 -0.000327900 -0.000003830 0.000103230 5 6 0.000081548 -0.000053595 -0.000723216 6 6 0.000251339 0.000022896 0.000028362 7 6 -0.000130352 -0.000019731 0.000091417 8 1 -0.000087597 -0.000010495 0.000081114 9 1 -0.000057414 -0.000024581 -0.000044659 10 17 -0.000007683 0.000049904 0.000607003 11 1 0.000046508 0.000005849 -0.000023382 12 1 0.000002156 -0.000052664 0.000014332 13 6 0.000050740 -0.000447468 0.000630962 14 6 -0.000038106 0.000414584 -0.000114072 15 6 -0.000159306 -0.000161984 -0.000334847 16 6 0.000256214 0.000145895 0.000576643 17 6 0.000182129 0.000417086 -0.000023746 18 6 -0.000075917 -0.000159770 -0.000381547 19 1 -0.000016998 0.000046013 0.000034583 20 1 0.000000185 -0.000042034 -0.000003395 21 1 -0.000220444 -0.000324988 -0.000241161 22 1 -0.000014607 0.000032484 0.000048239 23 1 0.000060371 -0.000088521 -0.000084455 24 7 -0.000256535 -0.000004150 -0.000121935 25 6 0.000232492 0.000068202 0.000037686 26 6 -0.000034271 0.000071283 -0.000102578 27 7 -0.000018187 -0.000111847 -0.000060188 28 6 0.000012471 0.000001341 -0.000021022 29 6 0.000147526 0.000108790 -0.000025941 30 1 -0.000003147 0.000002793 0.000026881 31 1 -0.000035680 -0.000027795 0.000009557 32 1 -0.000050235 -0.000004575 0.000046244 33 1 -0.000026411 0.000010103 0.000013644 34 6 -0.000026279 0.000066406 0.000085583 35 6 0.000129580 -0.000021347 -0.000082014 36 8 -0.000083092 0.000008229 0.000059744 37 6 -0.000016470 -0.000040617 0.000031683 38 6 0.000423109 0.000234300 -0.000221448 39 8 0.000081840 0.000055413 -0.000004602 40 1 -0.000115282 -0.000003913 0.000170259 41 8 -0.000278193 -0.000308042 -0.000022343 42 1 -0.000048187 -0.000016659 0.000073642 43 1 -0.000054022 0.000046405 0.000010101 44 1 0.000002168 -0.000006689 -0.000102573 45 1 -0.000040466 0.000066874 0.000041402 46 1 -0.000021491 -0.000118958 -0.000054431 47 1 0.000037944 0.000021384 0.000013097 48 1 0.000047516 0.000022365 0.000066977 49 1 -0.000001993 -0.000020467 0.000076456 50 1 -0.000040145 -0.000067408 -0.000118913 51 1 0.000018557 -0.000026865 0.000002884 52 1 0.000023593 0.000127811 0.000024012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723216 RMS 0.000164775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609492 RMS 0.000091384 Search for a local minimum. Step number 9 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -2.33D-05 DEPred=-1.47D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 7.1352D-01 4.9741D-01 Trust test= 1.59D+00 RLast= 1.66D-01 DXMaxT set to 4.97D-01 ITU= 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00252 0.00339 0.00720 0.00801 Eigenvalues --- 0.00808 0.01003 0.01164 0.01197 0.01380 Eigenvalues --- 0.01461 0.01623 0.01662 0.01859 0.02077 Eigenvalues --- 0.02083 0.02111 0.02122 0.02128 0.02138 Eigenvalues --- 0.02140 0.02149 0.02151 0.02154 0.02156 Eigenvalues --- 0.02158 0.02160 0.02167 0.02200 0.02243 Eigenvalues --- 0.02495 0.02807 0.02896 0.04194 0.04443 Eigenvalues --- 0.04668 0.04870 0.04942 0.05060 0.05421 Eigenvalues --- 0.05533 0.05558 0.05708 0.05745 0.06187 Eigenvalues --- 0.06191 0.06246 0.06818 0.07135 0.07640 Eigenvalues --- 0.07873 0.08896 0.08974 0.09050 0.09075 Eigenvalues --- 0.09149 0.09303 0.09687 0.11514 0.11798 Eigenvalues --- 0.12662 0.12842 0.13967 0.14458 0.14548 Eigenvalues --- 0.15913 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16016 0.16024 0.16069 Eigenvalues --- 0.16287 0.16852 0.19569 0.20357 0.20654 Eigenvalues --- 0.21698 0.22001 0.22011 0.22044 0.22071 Eigenvalues --- 0.22478 0.23006 0.23283 0.23946 0.24821 Eigenvalues --- 0.24898 0.25000 0.25076 0.25235 0.25718 Eigenvalues --- 0.28094 0.28505 0.29019 0.29511 0.30479 Eigenvalues --- 0.30583 0.31087 0.32810 0.32861 0.32936 Eigenvalues --- 0.32967 0.33131 0.33187 0.33294 0.33465 Eigenvalues --- 0.33620 0.33660 0.33718 0.34020 0.34042 Eigenvalues --- 0.34064 0.34280 0.34318 0.34410 0.34745 Eigenvalues --- 0.35074 0.35136 0.35161 0.35359 0.35385 Eigenvalues --- 0.35398 0.35466 0.35700 0.36138 0.36495 Eigenvalues --- 0.36603 0.37304 0.38971 0.41835 0.41911 Eigenvalues --- 0.41914 0.42080 0.43028 0.44652 0.45239 Eigenvalues --- 0.45544 0.46006 0.46140 0.46366 0.46432 Eigenvalues --- 0.46578 0.50502 0.52376 0.55791 1.00548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.29237099D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77718 -0.99217 0.17042 -0.05255 0.09711 Iteration 1 RMS(Cart)= 0.02552913 RMS(Int)= 0.00072084 Iteration 2 RMS(Cart)= 0.00094651 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89716 -0.00009 -0.00014 0.00019 0.00006 2.89722 R2 2.90167 0.00006 0.00039 -0.00031 0.00009 2.90176 R3 2.79211 0.00008 -0.00104 0.00023 -0.00081 2.79130 R4 2.07789 -0.00001 -0.00005 0.00010 0.00006 2.07795 R5 2.64739 -0.00006 -0.00006 0.00000 -0.00006 2.64733 R6 2.65187 0.00021 -0.00003 0.00027 0.00024 2.65211 R7 2.63735 0.00001 -0.00024 0.00006 -0.00018 2.63716 R8 2.05537 0.00000 0.00002 -0.00001 0.00000 2.05537 R9 2.63212 -0.00023 0.00033 -0.00022 0.00012 2.63223 R10 2.05014 0.00003 0.00004 0.00005 0.00009 2.05023 R11 2.63574 -0.00015 0.00019 -0.00014 0.00005 2.63579 R12 3.32251 0.00061 -0.00117 0.00069 -0.00049 3.32202 R13 2.63440 -0.00006 -0.00013 0.00002 -0.00011 2.63430 R14 2.05024 0.00003 0.00004 0.00005 0.00009 2.05033 R15 2.05166 0.00004 0.00008 -0.00005 0.00003 2.05169 R16 2.65054 -0.00026 -0.00009 -0.00034 -0.00044 2.65011 R17 2.64777 0.00024 0.00002 0.00034 0.00036 2.64813 R18 2.63718 0.00018 0.00004 0.00020 0.00025 2.63743 R19 2.05172 -0.00005 -0.00016 0.00000 -0.00016 2.05156 R20 2.63734 -0.00024 -0.00005 -0.00021 -0.00026 2.63708 R21 2.05418 0.00000 0.00003 -0.00002 0.00001 2.05418 R22 2.63648 0.00021 0.00011 0.00019 0.00029 2.63678 R23 2.05249 0.00046 0.00042 0.00008 0.00050 2.05298 R24 2.63773 -0.00026 -0.00009 -0.00028 -0.00038 2.63735 R25 2.05446 0.00000 0.00001 0.00000 0.00000 2.05446 R26 2.05018 0.00002 0.00001 0.00007 0.00009 2.05027 R27 2.76575 -0.00018 -0.00036 0.00006 -0.00030 2.76546 R28 2.76153 0.00008 -0.00027 0.00002 -0.00025 2.76128 R29 2.88855 -0.00001 -0.00002 -0.00012 -0.00013 2.88841 R30 2.06868 0.00009 -0.00005 0.00008 0.00003 2.06871 R31 2.08590 -0.00001 0.00017 -0.00004 0.00014 2.08604 R32 2.76818 -0.00009 0.00039 -0.00021 0.00018 2.76836 R33 2.06918 -0.00002 0.00012 -0.00003 0.00009 2.06927 R34 2.09415 -0.00007 -0.00021 -0.00004 -0.00025 2.09390 R35 2.76524 -0.00007 0.00012 -0.00008 0.00004 2.76528 R36 2.76207 -0.00001 0.00030 0.00017 0.00047 2.76253 R37 2.88897 -0.00002 0.00014 -0.00005 0.00009 2.88906 R38 2.07198 -0.00003 -0.00003 -0.00006 -0.00009 2.07189 R39 2.09328 -0.00002 -0.00007 -0.00002 -0.00009 2.09319 R40 2.08813 0.00003 0.00015 -0.00005 0.00010 2.08823 R41 2.07274 -0.00002 -0.00002 0.00002 0.00000 2.07274 R42 2.90192 -0.00003 0.00005 0.00009 0.00013 2.90205 R43 2.07206 -0.00007 -0.00012 -0.00011 -0.00023 2.07183 R44 2.09022 -0.00003 -0.00034 -0.00008 -0.00042 2.08980 R45 2.69002 -0.00005 -0.00007 0.00005 -0.00002 2.69001 R46 2.06685 -0.00001 -0.00003 0.00000 -0.00003 2.06682 R47 2.07949 0.00004 -0.00003 0.00008 0.00004 2.07953 R48 2.65355 -0.00002 -0.00056 -0.00018 -0.00074 2.65281 R49 2.87086 -0.00001 -0.00010 0.00006 -0.00004 2.87082 R50 2.08185 0.00005 0.00051 0.00045 0.00096 2.08281 R51 2.08304 -0.00006 -0.00036 -0.00037 -0.00073 2.08231 R52 2.54283 -0.00007 -0.00042 -0.00007 -0.00049 2.54234 R53 2.29012 -0.00041 0.00009 -0.00004 0.00005 2.29017 R54 1.84536 -0.00007 0.00002 -0.00003 -0.00001 1.84535 A1 1.99895 0.00007 0.00017 0.00038 0.00056 1.99950 A2 1.98516 0.00016 0.00030 0.00061 0.00091 1.98606 A3 1.85050 -0.00009 -0.00035 0.00041 0.00006 1.85056 A4 1.94473 -0.00016 -0.00011 -0.00074 -0.00084 1.94389 A5 1.84791 0.00007 0.00018 -0.00046 -0.00028 1.84763 A6 1.81858 -0.00007 -0.00027 -0.00028 -0.00055 1.81803 A7 2.08877 0.00001 0.00021 0.00004 0.00025 2.08902 A8 2.13656 0.00009 -0.00024 0.00025 0.00001 2.13657 A9 2.05644 -0.00011 0.00002 -0.00026 -0.00024 2.05621 A10 2.12440 0.00001 -0.00012 0.00013 0.00001 2.12442 A11 2.08531 0.00001 -0.00009 -0.00001 -0.00010 2.08521 A12 2.07345 -0.00001 0.00021 -0.00013 0.00009 2.07354 A13 2.07594 0.00008 0.00051 -0.00001 0.00050 2.07644 A14 2.10924 -0.00009 0.00007 -0.00016 -0.00009 2.10915 A15 2.09799 0.00000 -0.00058 0.00017 -0.00041 2.09759 A16 2.10978 -0.00003 -0.00077 0.00007 -0.00070 2.10908 A17 2.08734 0.00001 0.00035 -0.00004 0.00031 2.08765 A18 2.08605 0.00002 0.00042 -0.00003 0.00039 2.08644 A19 2.08076 0.00008 0.00045 -0.00002 0.00043 2.08118 A20 2.09525 0.00003 -0.00042 0.00022 -0.00019 2.09506 A21 2.10717 -0.00011 -0.00003 -0.00020 -0.00024 2.10693 A22 2.11903 -0.00003 -0.00008 0.00008 0.00000 2.11902 A23 2.08909 0.00013 0.00019 0.00026 0.00045 2.08953 A24 2.07485 -0.00010 -0.00010 -0.00035 -0.00045 2.07440 A25 2.11342 0.00046 0.00112 0.00087 0.00199 2.11542 A26 2.10145 -0.00042 -0.00120 -0.00094 -0.00214 2.09931 A27 2.06478 -0.00004 0.00012 0.00003 0.00015 2.06493 A28 2.10962 0.00003 -0.00014 -0.00006 -0.00020 2.10942 A29 2.09074 0.00004 -0.00006 0.00022 0.00016 2.09089 A30 2.08283 -0.00007 0.00020 -0.00016 0.00004 2.08287 A31 2.09971 -0.00001 0.00009 0.00000 0.00009 2.09981 A32 2.08697 -0.00004 0.00008 -0.00018 -0.00010 2.08687 A33 2.09651 0.00005 -0.00017 0.00018 0.00001 2.09651 A34 2.08223 0.00001 -0.00002 0.00011 0.00009 2.08232 A35 2.09957 0.00003 -0.00009 0.00007 -0.00002 2.09955 A36 2.10138 -0.00004 0.00011 -0.00018 -0.00007 2.10131 A37 2.10030 -0.00002 -0.00004 -0.00014 -0.00018 2.10012 A38 2.09646 -0.00003 0.00004 -0.00005 0.00000 2.09645 A39 2.08642 0.00005 0.00000 0.00018 0.00018 2.08660 A40 2.10957 0.00003 0.00000 0.00005 0.00005 2.10962 A41 2.07126 -0.00005 -0.00003 -0.00011 -0.00015 2.07112 A42 2.10232 0.00002 0.00004 0.00006 0.00010 2.10242 A43 2.02854 0.00005 0.00054 0.00032 0.00086 2.02940 A44 1.99538 -0.00004 0.00044 -0.00013 0.00031 1.99568 A45 1.92705 -0.00002 0.00012 0.00034 0.00046 1.92751 A46 1.91794 0.00005 -0.00022 -0.00006 -0.00029 1.91765 A47 1.90093 -0.00002 -0.00016 0.00008 -0.00008 1.90085 A48 1.95712 -0.00004 -0.00034 0.00022 -0.00011 1.95701 A49 1.90581 -0.00004 0.00066 -0.00036 0.00030 1.90611 A50 1.89632 0.00001 -0.00009 -0.00003 -0.00012 1.89620 A51 1.88493 0.00004 0.00018 0.00014 0.00032 1.88525 A52 1.92978 -0.00002 -0.00037 0.00005 -0.00032 1.92946 A53 1.89779 0.00001 0.00115 -0.00007 0.00107 1.89887 A54 1.90820 -0.00003 -0.00013 -0.00007 -0.00020 1.90800 A55 1.91041 -0.00002 -0.00045 -0.00018 -0.00063 1.90978 A56 1.94028 0.00004 -0.00021 0.00013 -0.00008 1.94020 A57 1.87614 0.00003 0.00005 0.00014 0.00020 1.87633 A58 1.91344 0.00003 0.00028 0.00030 0.00057 1.91402 A59 1.96939 0.00001 -0.00097 0.00007 -0.00090 1.96849 A60 1.96737 -0.00002 0.00127 0.00088 0.00215 1.96952 A61 1.92842 0.00000 -0.00056 -0.00012 -0.00068 1.92774 A62 1.89736 0.00000 -0.00021 0.00005 -0.00016 1.89719 A63 1.95115 -0.00002 0.00018 0.00014 0.00032 1.95147 A64 1.90401 -0.00002 0.00012 -0.00026 -0.00013 1.90388 A65 1.90068 0.00003 0.00017 0.00006 0.00024 1.90091 A66 1.88115 0.00002 0.00032 0.00012 0.00044 1.88159 A67 1.92020 -0.00003 0.00014 -0.00022 -0.00008 1.92012 A68 1.96181 -0.00001 -0.00006 0.00002 -0.00004 1.96177 A69 1.89823 -0.00001 0.00032 -0.00026 0.00006 1.89829 A70 1.89869 0.00002 -0.00023 0.00011 -0.00012 1.89857 A71 1.90265 0.00003 0.00007 0.00028 0.00035 1.90300 A72 1.88114 0.00000 -0.00024 0.00008 -0.00016 1.88098 A73 1.94859 -0.00012 -0.00196 -0.00080 -0.00276 1.94583 A74 1.88132 -0.00004 0.00079 0.00023 0.00102 1.88234 A75 1.96617 0.00007 0.00007 -0.00015 -0.00008 1.96609 A76 1.89979 0.00013 0.00107 0.00091 0.00199 1.90178 A77 1.90157 0.00002 -0.00014 0.00006 -0.00008 1.90149 A78 1.86338 -0.00005 0.00033 -0.00018 0.00014 1.86353 A79 1.96225 0.00031 0.00074 0.00122 0.00196 1.96421 A80 1.93340 -0.00011 -0.00073 -0.00101 -0.00174 1.93166 A81 1.91241 0.00000 0.00056 0.00021 0.00077 1.91317 A82 1.83477 -0.00010 0.00048 -0.00036 0.00012 1.83488 A83 1.93810 -0.00016 -0.00070 0.00000 -0.00070 1.93741 A84 1.88018 0.00005 -0.00043 -0.00015 -0.00058 1.87960 A85 1.99581 -0.00009 -0.00014 -0.00011 -0.00025 1.99555 A86 1.95554 -0.00001 0.00105 0.00017 0.00122 1.95676 A87 1.95321 -0.00002 -0.00042 -0.00065 -0.00107 1.95214 A88 1.96902 0.00000 0.00085 0.00079 0.00163 1.97066 A89 1.86472 -0.00001 -0.00028 -0.00064 -0.00093 1.86379 A90 1.85329 0.00002 -0.00065 0.00051 -0.00014 1.85315 A91 1.86081 0.00002 -0.00068 -0.00020 -0.00088 1.85993 A92 1.99110 -0.00007 0.00135 0.00016 0.00150 1.99259 A93 2.13373 0.00009 -0.00111 -0.00032 -0.00144 2.13229 A94 2.15810 -0.00002 -0.00011 0.00022 0.00009 2.15819 A95 1.84122 0.00004 -0.00036 0.00016 -0.00020 1.84102 D1 2.33529 0.00004 -0.00090 -0.00159 -0.00249 2.33281 D2 -0.86463 0.00004 -0.00098 -0.00095 -0.00194 -0.86657 D3 -1.68341 0.00002 -0.00060 -0.00171 -0.00231 -1.68572 D4 1.39985 0.00002 -0.00068 -0.00108 -0.00176 1.39809 D5 0.30447 -0.00004 -0.00099 -0.00149 -0.00248 0.30199 D6 -2.89545 -0.00004 -0.00107 -0.00086 -0.00193 -2.89738 D7 -0.51991 0.00006 0.00637 0.00136 0.00773 -0.51217 D8 2.71343 0.00007 0.00579 0.00192 0.00771 2.72114 D9 -2.80421 -0.00008 0.00588 0.00084 0.00672 -2.79748 D10 0.42913 -0.00007 0.00530 0.00139 0.00670 0.43583 D11 1.51241 0.00004 0.00616 0.00177 0.00793 1.52033 D12 -1.53744 0.00005 0.00557 0.00232 0.00790 -1.52955 D13 -1.03277 -0.00004 -0.00489 0.00282 -0.00208 -1.03485 D14 1.24481 -0.00006 -0.00371 0.00351 -0.00019 1.24462 D15 1.25862 0.00005 -0.00447 0.00323 -0.00125 1.25737 D16 -2.74699 0.00004 -0.00329 0.00392 0.00064 -2.74635 D17 -3.03961 0.00003 -0.00446 0.00220 -0.00225 -3.04187 D18 -0.76203 0.00001 -0.00327 0.00290 -0.00037 -0.76241 D19 3.08118 -0.00001 -0.00002 0.00019 0.00017 3.08135 D20 -0.06735 -0.00002 0.00038 -0.00007 0.00030 -0.06705 D21 -0.00473 -0.00002 0.00007 -0.00043 -0.00036 -0.00509 D22 3.12992 -0.00003 0.00046 -0.00070 -0.00023 3.12969 D23 -3.07787 0.00001 0.00003 -0.00026 -0.00023 -3.07810 D24 0.08663 0.00001 0.00006 0.00006 0.00012 0.08675 D25 0.00642 0.00001 -0.00004 0.00037 0.00033 0.00674 D26 -3.11227 0.00002 -0.00002 0.00069 0.00068 -3.11160 D27 -0.00081 0.00001 0.00003 0.00012 0.00015 -0.00066 D28 3.13618 0.00001 -0.00012 0.00020 0.00008 3.13626 D29 -3.13551 0.00002 -0.00036 0.00038 0.00002 -3.13549 D30 0.00148 0.00002 -0.00051 0.00046 -0.00005 0.00143 D31 0.00490 0.00001 -0.00016 0.00027 0.00011 0.00501 D32 3.13985 0.00000 -0.00010 0.00005 -0.00005 3.13980 D33 -3.13212 0.00001 -0.00001 0.00019 0.00018 -3.13194 D34 0.00283 0.00000 0.00005 -0.00003 0.00001 0.00285 D35 -0.00326 -0.00001 0.00019 -0.00033 -0.00014 -0.00341 D36 3.13335 -0.00001 0.00030 -0.00053 -0.00023 3.13312 D37 -3.13822 -0.00001 0.00013 -0.00011 0.00002 -3.13820 D38 -0.00161 -0.00001 0.00024 -0.00030 -0.00006 -0.00167 D39 -0.00254 0.00000 -0.00008 0.00000 -0.00008 -0.00262 D40 3.11634 0.00000 -0.00011 -0.00031 -0.00042 3.11592 D41 -3.13912 0.00000 -0.00020 0.00020 0.00000 -3.13911 D42 -0.02024 0.00000 -0.00022 -0.00011 -0.00033 -0.02058 D43 -3.06528 0.00001 0.00007 0.00007 0.00014 -3.06515 D44 0.07585 -0.00003 -0.00054 -0.00022 -0.00076 0.07509 D45 -0.01356 -0.00002 0.00057 -0.00053 0.00005 -0.01351 D46 3.12758 -0.00006 -0.00004 -0.00082 -0.00085 3.12673 D47 3.07184 0.00003 -0.00003 -0.00009 -0.00012 3.07172 D48 -0.06169 0.00000 -0.00101 -0.00021 -0.00123 -0.06292 D49 0.01947 0.00001 -0.00065 0.00040 -0.00025 0.01923 D50 -3.11406 -0.00002 -0.00164 0.00028 -0.00135 -3.11541 D51 -0.00073 0.00001 -0.00014 0.00029 0.00015 -0.00058 D52 -3.14145 0.00001 -0.00039 0.00058 0.00020 -3.14125 D53 3.14132 0.00005 0.00046 0.00058 0.00104 -3.14082 D54 0.00060 0.00006 0.00022 0.00087 0.00109 0.00169 D55 0.00937 0.00000 -0.00023 0.00009 -0.00014 0.00923 D56 -3.13570 -0.00001 -0.00020 -0.00017 -0.00037 -3.13606 D57 -3.13310 0.00000 0.00002 -0.00021 -0.00019 -3.13329 D58 0.00501 -0.00001 0.00005 -0.00046 -0.00041 0.00460 D59 -0.00349 -0.00001 0.00015 -0.00021 -0.00006 -0.00355 D60 3.13376 -0.00001 0.00051 -0.00054 -0.00003 3.13373 D61 3.14158 0.00000 0.00012 0.00004 0.00016 -3.14144 D62 -0.00435 0.00001 0.00048 -0.00028 0.00020 -0.00415 D63 -0.01117 0.00001 0.00030 -0.00003 0.00026 -0.01091 D64 3.12222 0.00004 0.00130 0.00009 0.00139 3.12361 D65 3.13474 0.00000 -0.00006 0.00029 0.00023 3.13497 D66 -0.01506 0.00003 0.00094 0.00041 0.00135 -0.01370 D67 -2.95958 -0.00002 0.00174 0.00024 0.00198 -2.95760 D68 -0.87259 -0.00005 0.00232 -0.00019 0.00213 -0.87046 D69 1.21260 -0.00004 0.00223 0.00017 0.00241 1.21501 D70 1.01413 0.00000 0.00046 -0.00022 0.00025 1.01438 D71 3.10112 -0.00002 0.00104 -0.00065 0.00040 3.10152 D72 -1.09687 -0.00001 0.00096 -0.00028 0.00068 -1.09620 D73 2.94149 -0.00001 -0.00174 -0.00071 -0.00245 2.93904 D74 -1.22295 -0.00002 -0.00198 -0.00070 -0.00268 -1.22563 D75 0.85865 -0.00003 -0.00210 -0.00077 -0.00287 0.85578 D76 -1.01532 0.00001 -0.00043 -0.00004 -0.00047 -1.01579 D77 1.10343 0.00001 -0.00067 -0.00004 -0.00071 1.10273 D78 -3.09816 -0.00001 -0.00079 -0.00010 -0.00089 -3.09905 D79 -1.01750 0.00000 -0.00026 0.00054 0.00028 -1.01723 D80 -3.11535 0.00003 -0.00021 0.00078 0.00057 -3.11478 D81 1.12422 0.00001 -0.00086 0.00069 -0.00016 1.12406 D82 -3.10151 0.00002 -0.00034 0.00070 0.00036 -3.10115 D83 1.08382 0.00005 -0.00029 0.00095 0.00065 1.08448 D84 -0.95979 0.00003 -0.00093 0.00086 -0.00008 -0.95987 D85 1.12970 -0.00001 -0.00088 0.00076 -0.00013 1.12957 D86 -0.96815 0.00002 -0.00083 0.00100 0.00017 -0.96798 D87 -3.01177 0.00000 -0.00148 0.00091 -0.00057 -3.01233 D88 1.01756 -0.00003 0.00044 -0.00012 0.00032 1.01789 D89 -3.05730 -0.00001 0.00160 0.00133 0.00294 -3.05436 D90 3.10784 -0.00004 0.00135 -0.00030 0.00105 3.10889 D91 -0.96702 -0.00003 0.00251 0.00116 0.00366 -0.96336 D92 -1.10534 0.00001 0.00100 -0.00016 0.00084 -1.10450 D93 1.10298 0.00002 0.00216 0.00130 0.00346 1.10644 D94 -1.01661 -0.00002 -0.00007 -0.00014 -0.00021 -1.01681 D95 -3.10550 0.00001 0.00025 0.00022 0.00047 -3.10503 D96 1.10319 0.00000 -0.00012 -0.00004 -0.00016 1.10303 D97 3.05711 -0.00005 0.00003 -0.00113 -0.00110 3.05602 D98 0.96822 -0.00001 0.00035 -0.00077 -0.00042 0.96780 D99 -1.10627 -0.00002 -0.00001 -0.00104 -0.00105 -1.10733 D100 1.39188 -0.00005 0.01252 0.00456 0.01708 1.40896 D101 -2.80564 0.00002 0.01318 0.00535 0.01853 -2.78711 D102 -0.75441 -0.00003 0.01413 0.00519 0.01932 -0.73509 D103 -2.71206 -0.00001 0.01314 0.00572 0.01886 -2.69320 D104 -0.62641 0.00005 0.01380 0.00652 0.02032 -0.60609 D105 1.42483 0.00000 0.01475 0.00635 0.02110 1.44593 D106 1.01886 -0.00001 -0.00010 -0.00001 -0.00012 1.01875 D107 -1.13718 0.00000 0.00004 0.00003 0.00006 -1.13712 D108 3.09901 -0.00002 0.00041 -0.00029 0.00012 3.09913 D109 3.10374 -0.00003 -0.00063 -0.00019 -0.00081 3.10292 D110 0.94769 -0.00002 -0.00049 -0.00015 -0.00063 0.94706 D111 -1.09930 -0.00004 -0.00011 -0.00046 -0.00058 -1.09988 D112 -1.13054 0.00000 -0.00007 -0.00015 -0.00023 -1.13077 D113 2.99659 0.00001 0.00006 -0.00011 -0.00005 2.99655 D114 0.94960 -0.00001 0.00044 -0.00043 0.00001 0.94961 D115 -3.08074 -0.00002 0.01359 0.00305 0.01664 -3.06409 D116 -1.03365 -0.00003 0.01419 0.00271 0.01690 -1.01675 D117 1.03839 -0.00004 0.01356 0.00203 0.01559 1.05398 D118 1.12774 0.00002 0.01312 0.00267 0.01579 1.14353 D119 -3.10835 0.00001 0.01372 0.00233 0.01604 -3.09231 D120 -1.03632 0.00000 0.01308 0.00165 0.01474 -1.02158 D121 -0.89807 -0.00001 0.01221 0.00235 0.01457 -0.88351 D122 1.14902 -0.00002 0.01281 0.00201 0.01482 1.16383 D123 -3.06213 -0.00002 0.01218 0.00133 0.01351 -3.04862 D124 -1.39771 -0.00001 0.00257 0.00268 0.00525 -1.39246 D125 2.78057 0.00003 0.00273 0.00346 0.00620 2.78677 D126 0.75202 0.00011 0.00332 0.00384 0.00716 0.75918 D127 -3.05675 0.00011 -0.00502 0.00315 -0.00187 -3.05861 D128 -0.96263 0.00007 -0.00494 0.00198 -0.00296 -0.96559 D129 1.13594 0.00008 -0.00553 0.00181 -0.00372 1.13222 D130 -0.15087 0.00012 0.03982 0.02619 0.06601 -0.08486 D131 3.01424 -0.00006 0.03446 0.02317 0.05763 3.07187 D132 -2.29590 0.00016 0.03988 0.02734 0.06721 -2.22869 D133 0.86921 -0.00002 0.03452 0.02432 0.05884 0.92804 D134 2.00609 0.00013 0.04108 0.02762 0.06870 2.07479 D135 -1.11198 -0.00005 0.03572 0.02460 0.06032 -1.05166 D136 -3.12037 -0.00026 -0.00467 -0.00298 -0.00766 -3.12803 D137 -0.00267 -0.00008 0.00076 0.00008 0.00084 -0.00183 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.197470 0.001800 NO RMS Displacement 0.025482 0.001200 NO Predicted change in Energy=-1.055329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253285 -0.845531 0.886301 2 6 0 -2.848615 0.502741 0.464083 3 6 0 -3.145981 1.465339 1.437489 4 6 0 -3.622129 2.731788 1.095606 5 6 0 -3.804475 3.043518 -0.249680 6 6 0 -3.523470 2.107658 -1.245003 7 6 0 -3.050599 0.847776 -0.881202 8 1 0 -2.856859 0.116023 -1.659511 9 1 0 -3.677725 2.361679 -2.288498 10 17 0 -4.406038 4.632963 -0.699267 11 1 0 -3.852596 3.464861 1.861489 12 1 0 -3.010062 1.222826 2.489015 13 6 0 -2.914096 -2.067833 0.232692 14 6 0 -4.262439 -2.045824 -0.152200 15 6 0 -4.880180 -3.188807 -0.661975 16 6 0 -4.160987 -4.376969 -0.797626 17 6 0 -2.821649 -4.412947 -0.408006 18 6 0 -2.206891 -3.271173 0.107941 19 1 0 -1.170366 -3.301183 0.427065 20 1 0 -2.250973 -5.333602 -0.501095 21 1 0 -4.640674 -5.265134 -1.199260 22 1 0 -5.926418 -3.148048 -0.954130 23 1 0 -4.837025 -1.130091 -0.052744 24 7 0 -0.781438 -0.907096 0.778240 25 6 0 -0.219342 -0.675774 -0.552973 26 6 0 1.268180 -1.027226 -0.557146 27 7 0 1.987843 -0.229490 0.438743 28 6 0 1.416994 -0.466124 1.765187 29 6 0 -0.070365 -0.112692 1.777453 30 1 0 -0.179285 0.973693 1.607089 31 1 0 -0.483748 -0.339377 2.767805 32 1 0 1.941614 0.165790 2.491513 33 1 0 1.538215 -1.520170 2.083337 34 6 0 3.433602 -0.441843 0.396932 35 6 0 4.090133 0.376320 -0.724653 36 8 0 5.482730 0.109823 -0.851050 37 6 0 6.286611 0.775051 0.088053 38 6 0 7.767438 0.547551 -0.163510 39 8 0 8.030337 -0.318803 -1.158637 40 1 0 9.004062 -0.378844 -1.201539 41 8 0 8.625317 1.094245 0.495189 42 1 0 6.124122 1.865002 0.068232 43 1 0 6.097227 0.447940 1.123109 44 1 0 3.660154 0.114972 -1.695750 45 1 0 3.907403 1.448225 -0.555545 46 1 0 3.848172 -0.122548 1.360362 47 1 0 3.704137 -1.506605 0.270242 48 1 0 1.676441 -0.821930 -1.552246 49 1 0 1.389201 -2.111654 -0.364449 50 1 0 -0.741893 -1.312251 -1.274244 51 1 0 -0.335020 0.373237 -0.876640 52 1 0 -2.448101 -0.939186 1.964449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2139838 0.0670047 0.0544398 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.3567341717 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000937 0.000039 -0.000933 Ang= -0.15 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63048574 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063122 -0.000115648 0.000216293 2 6 0.000198301 -0.000035441 -0.000210556 3 6 -0.000039059 0.000065473 -0.000104752 4 6 -0.000238778 0.000007095 0.000306347 5 6 0.000107738 -0.000078627 -0.000994645 6 6 0.000156965 0.000030810 0.000178569 7 6 -0.000067792 -0.000011548 0.000039090 8 1 -0.000056349 0.000018201 0.000043233 9 1 -0.000041508 -0.000024620 -0.000057950 10 17 -0.000012162 0.000056041 0.000657416 11 1 0.000041852 0.000005426 -0.000052124 12 1 0.000007879 -0.000045410 0.000022891 13 6 0.000021617 -0.000263731 0.000425392 14 6 0.000018199 0.000346630 -0.000127877 15 6 -0.000142798 -0.000161560 -0.000276307 16 6 0.000163083 0.000051606 0.000428097 17 6 0.000137113 0.000297267 -0.000006064 18 6 -0.000137904 -0.000157237 -0.000342117 19 1 0.000000991 -0.000008121 0.000052409 20 1 -0.000005411 -0.000041634 -0.000001037 21 1 -0.000137764 -0.000192779 -0.000158079 22 1 -0.000006567 0.000030092 0.000042190 23 1 0.000048307 -0.000074401 -0.000030851 24 7 -0.000188051 0.000146523 -0.000185577 25 6 0.000169750 0.000059478 0.000152597 26 6 0.000096340 0.000156660 -0.000008879 27 7 -0.000054740 -0.000150053 -0.000161331 28 6 -0.000064346 0.000047546 0.000030177 29 6 0.000172965 0.000148890 0.000013428 30 1 -0.000001040 0.000003144 0.000007872 31 1 -0.000040877 -0.000019061 -0.000014878 32 1 -0.000023114 0.000004716 0.000010905 33 1 -0.000006906 -0.000001269 0.000007148 34 6 0.000007703 0.000063457 0.000203373 35 6 -0.000032367 0.000036910 -0.000041581 36 8 -0.000038958 -0.000108816 -0.000022071 37 6 0.000101237 0.000007412 0.000034940 38 6 0.000475953 0.000242228 -0.000223508 39 8 -0.000028520 0.000021185 0.000022645 40 1 -0.000076384 -0.000014483 0.000123184 41 8 -0.000276277 -0.000219139 0.000025440 42 1 -0.000040184 -0.000038989 0.000086902 43 1 -0.000089424 0.000030052 -0.000014024 44 1 -0.000029803 -0.000019834 -0.000097792 45 1 0.000002567 0.000028630 0.000023921 46 1 -0.000009030 -0.000047286 -0.000047730 47 1 0.000042143 -0.000004645 -0.000030261 48 1 0.000029796 -0.000022776 0.000067435 49 1 -0.000023467 -0.000017623 0.000026387 50 1 -0.000043702 -0.000052165 -0.000111603 51 1 -0.000008025 -0.000067234 -0.000009897 52 1 0.000023932 0.000088659 0.000083207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994645 RMS 0.000157440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660368 RMS 0.000077355 Search for a local minimum. Step number 10 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.74D-05 DEPred=-1.06D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.3654D-01 5.1186D-01 Trust test= 1.65D+00 RLast= 1.71D-01 DXMaxT set to 5.12D-01 ITU= 1 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00236 0.00346 0.00718 0.00796 Eigenvalues --- 0.00836 0.00995 0.01155 0.01197 0.01378 Eigenvalues --- 0.01466 0.01620 0.01742 0.01870 0.02075 Eigenvalues --- 0.02083 0.02112 0.02118 0.02128 0.02138 Eigenvalues --- 0.02141 0.02149 0.02151 0.02155 0.02157 Eigenvalues --- 0.02159 0.02160 0.02164 0.02194 0.02247 Eigenvalues --- 0.02481 0.02654 0.02900 0.04214 0.04441 Eigenvalues --- 0.04670 0.04792 0.04891 0.05028 0.05425 Eigenvalues --- 0.05551 0.05574 0.05715 0.05770 0.06176 Eigenvalues --- 0.06197 0.06222 0.06800 0.07182 0.07652 Eigenvalues --- 0.07896 0.08903 0.08970 0.09041 0.09085 Eigenvalues --- 0.09161 0.09249 0.09687 0.11525 0.11839 Eigenvalues --- 0.12667 0.12777 0.13968 0.14469 0.14518 Eigenvalues --- 0.15877 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16022 0.16095 Eigenvalues --- 0.16154 0.16860 0.19668 0.20432 0.20651 Eigenvalues --- 0.21677 0.22003 0.22013 0.22036 0.22066 Eigenvalues --- 0.22224 0.23121 0.23230 0.24049 0.24726 Eigenvalues --- 0.24990 0.25001 0.25089 0.25504 0.26057 Eigenvalues --- 0.28102 0.28589 0.29022 0.29512 0.30347 Eigenvalues --- 0.30487 0.31704 0.32574 0.32831 0.32866 Eigenvalues --- 0.32950 0.33134 0.33189 0.33279 0.33428 Eigenvalues --- 0.33625 0.33651 0.33737 0.34021 0.34038 Eigenvalues --- 0.34052 0.34282 0.34331 0.34412 0.34617 Eigenvalues --- 0.35074 0.35136 0.35161 0.35377 0.35386 Eigenvalues --- 0.35398 0.35469 0.35731 0.36031 0.36507 Eigenvalues --- 0.36591 0.36828 0.38635 0.41835 0.41862 Eigenvalues --- 0.41917 0.42104 0.42915 0.44666 0.45321 Eigenvalues --- 0.45546 0.45982 0.46190 0.46360 0.46435 Eigenvalues --- 0.46592 0.49081 0.52144 0.55892 0.99318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.55437083D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92153 -0.95946 -0.68653 0.40207 0.32239 Iteration 1 RMS(Cart)= 0.02103977 RMS(Int)= 0.00046378 Iteration 2 RMS(Cart)= 0.00066046 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89722 -0.00017 -0.00038 -0.00020 -0.00058 2.89664 R2 2.90176 0.00015 0.00018 0.00032 0.00050 2.90226 R3 2.79130 0.00024 0.00007 -0.00021 -0.00014 2.79116 R4 2.07795 -0.00002 0.00004 -0.00006 -0.00002 2.07793 R5 2.64733 -0.00005 -0.00009 -0.00003 -0.00012 2.64721 R6 2.65211 0.00012 0.00045 -0.00009 0.00037 2.65248 R7 2.63716 0.00006 -0.00005 0.00007 0.00002 2.63718 R8 2.05537 0.00000 -0.00002 0.00003 0.00001 2.05538 R9 2.63223 -0.00026 -0.00038 0.00000 -0.00038 2.63185 R10 2.05023 0.00001 0.00011 -0.00005 0.00005 2.05029 R11 2.63579 -0.00015 -0.00027 0.00005 -0.00022 2.63557 R12 3.32202 0.00066 0.00149 -0.00017 0.00132 3.32334 R13 2.63430 -0.00002 -0.00013 0.00007 -0.00006 2.63423 R14 2.05033 0.00001 0.00011 -0.00007 0.00005 2.05038 R15 2.05169 0.00003 0.00009 -0.00003 0.00006 2.05175 R16 2.65011 -0.00019 -0.00063 -0.00024 -0.00087 2.64923 R17 2.64813 0.00023 0.00058 0.00035 0.00093 2.64906 R18 2.63743 0.00016 0.00038 0.00029 0.00067 2.63810 R19 2.05156 0.00000 -0.00010 -0.00001 -0.00011 2.05145 R20 2.63708 -0.00022 -0.00049 -0.00024 -0.00073 2.63635 R21 2.05418 0.00000 0.00000 -0.00001 -0.00001 2.05418 R22 2.63678 0.00015 0.00044 0.00021 0.00065 2.63743 R23 2.05298 0.00028 0.00108 -0.00031 0.00077 2.05376 R24 2.63735 -0.00017 -0.00052 -0.00022 -0.00073 2.63662 R25 2.05446 0.00000 0.00000 -0.00001 -0.00001 2.05445 R26 2.05027 -0.00003 0.00001 -0.00001 0.00000 2.05026 R27 2.76546 -0.00013 -0.00037 -0.00022 -0.00059 2.76487 R28 2.76128 0.00013 0.00024 -0.00008 0.00016 2.76145 R29 2.88841 0.00002 -0.00001 0.00015 0.00014 2.88855 R30 2.06871 0.00008 0.00027 -0.00007 0.00020 2.06891 R31 2.08604 -0.00003 0.00003 0.00002 0.00005 2.08609 R32 2.76836 -0.00013 -0.00012 -0.00023 -0.00035 2.76801 R33 2.06927 -0.00002 -0.00003 0.00007 0.00004 2.06931 R34 2.09390 -0.00002 -0.00023 0.00005 -0.00019 2.09372 R35 2.76528 -0.00009 -0.00018 -0.00005 -0.00023 2.76505 R36 2.76253 -0.00004 0.00026 -0.00008 0.00017 2.76270 R37 2.88906 -0.00002 -0.00011 0.00001 -0.00010 2.88896 R38 2.07189 -0.00001 -0.00010 0.00002 -0.00008 2.07182 R39 2.09319 -0.00001 -0.00009 0.00003 -0.00006 2.09313 R40 2.08823 0.00001 0.00008 0.00000 0.00008 2.08831 R41 2.07274 -0.00002 -0.00004 -0.00002 -0.00006 2.07267 R42 2.90205 -0.00006 -0.00014 0.00010 -0.00004 2.90202 R43 2.07183 -0.00002 -0.00018 -0.00006 -0.00023 2.07160 R44 2.08980 0.00001 -0.00023 0.00003 -0.00020 2.08960 R45 2.69001 -0.00009 -0.00008 -0.00017 -0.00025 2.68976 R46 2.06682 0.00002 0.00001 0.00002 0.00003 2.06685 R47 2.07953 0.00003 0.00007 0.00009 0.00016 2.07969 R48 2.65281 0.00008 -0.00033 0.00007 -0.00026 2.65254 R49 2.87082 0.00003 0.00003 0.00007 0.00010 2.87092 R50 2.08281 0.00006 0.00049 0.00045 0.00094 2.08375 R51 2.08231 -0.00008 -0.00039 -0.00046 -0.00084 2.08147 R52 2.54234 0.00002 -0.00026 0.00002 -0.00025 2.54209 R53 2.29017 -0.00034 -0.00028 0.00005 -0.00023 2.28995 R54 1.84535 -0.00006 -0.00011 0.00004 -0.00008 1.84527 A1 1.99950 0.00001 0.00027 0.00048 0.00074 2.00024 A2 1.98606 -0.00007 0.00057 -0.00022 0.00035 1.98641 A3 1.85056 -0.00004 -0.00045 -0.00020 -0.00065 1.84991 A4 1.94389 0.00009 -0.00055 0.00043 -0.00012 1.94377 A5 1.84763 0.00004 0.00046 -0.00002 0.00044 1.84807 A6 1.81803 -0.00003 -0.00036 -0.00061 -0.00097 1.81706 A7 2.08902 -0.00002 0.00015 -0.00009 0.00005 2.08908 A8 2.13657 0.00007 0.00015 0.00006 0.00021 2.13678 A9 2.05621 -0.00005 -0.00029 0.00000 -0.00029 2.05592 A10 2.12442 0.00000 0.00001 0.00012 0.00013 2.12454 A11 2.08521 0.00002 0.00005 -0.00008 -0.00003 2.08518 A12 2.07354 -0.00002 -0.00006 -0.00004 -0.00010 2.07344 A13 2.07644 -0.00001 0.00034 -0.00019 0.00015 2.07659 A14 2.10915 -0.00006 -0.00039 0.00005 -0.00035 2.10880 A15 2.09759 0.00007 0.00005 0.00014 0.00020 2.09778 A16 2.10908 0.00009 -0.00031 0.00014 -0.00017 2.10891 A17 2.08765 -0.00004 0.00013 -0.00004 0.00008 2.08773 A18 2.08644 -0.00005 0.00018 -0.00010 0.00009 2.08653 A19 2.08118 0.00000 0.00031 -0.00008 0.00023 2.08141 A20 2.09506 0.00007 0.00024 0.00007 0.00030 2.09536 A21 2.10693 -0.00008 -0.00055 0.00002 -0.00053 2.10640 A22 2.11902 -0.00003 -0.00007 0.00001 -0.00005 2.11897 A23 2.08953 0.00009 0.00073 -0.00004 0.00069 2.09022 A24 2.07440 -0.00005 -0.00066 0.00002 -0.00064 2.07376 A25 2.11542 0.00015 0.00183 0.00055 0.00238 2.11780 A26 2.09931 -0.00005 -0.00171 -0.00045 -0.00216 2.09715 A27 2.06493 -0.00009 -0.00009 -0.00011 -0.00019 2.06474 A28 2.10942 0.00008 0.00006 0.00004 0.00010 2.10952 A29 2.09089 0.00001 0.00020 0.00019 0.00039 2.09129 A30 2.08287 -0.00009 -0.00027 -0.00023 -0.00050 2.08237 A31 2.09981 -0.00001 -0.00002 0.00004 0.00003 2.09983 A32 2.08687 -0.00004 -0.00024 -0.00014 -0.00038 2.08649 A33 2.09651 0.00005 0.00025 0.00010 0.00035 2.09686 A34 2.08232 -0.00001 0.00008 -0.00005 0.00003 2.08234 A35 2.09955 0.00003 0.00012 0.00011 0.00023 2.09978 A36 2.10131 -0.00003 -0.00020 -0.00006 -0.00025 2.10106 A37 2.10012 0.00000 -0.00014 0.00002 -0.00012 2.10000 A38 2.09645 -0.00004 -0.00017 -0.00014 -0.00031 2.09615 A39 2.08660 0.00004 0.00031 0.00011 0.00043 2.08703 A40 2.10962 0.00003 0.00010 0.00005 0.00016 2.10978 A41 2.07112 -0.00006 -0.00031 -0.00016 -0.00047 2.07065 A42 2.10242 0.00003 0.00021 0.00011 0.00032 2.10275 A43 2.02940 -0.00003 -0.00015 0.00031 0.00016 2.02956 A44 1.99568 0.00002 -0.00003 -0.00047 -0.00050 1.99518 A45 1.92751 -0.00002 0.00051 -0.00011 0.00040 1.92791 A46 1.91765 0.00000 0.00042 -0.00025 0.00017 1.91782 A47 1.90085 -0.00001 -0.00059 0.00015 -0.00043 1.90042 A48 1.95701 -0.00001 -0.00007 0.00005 -0.00002 1.95699 A49 1.90611 -0.00002 -0.00047 0.00015 -0.00032 1.90579 A50 1.89620 0.00003 0.00034 -0.00013 0.00021 1.89641 A51 1.88525 0.00002 0.00035 0.00004 0.00039 1.88564 A52 1.92946 0.00003 0.00007 -0.00017 -0.00010 1.92936 A53 1.89887 -0.00003 0.00009 0.00005 0.00014 1.89901 A54 1.90800 -0.00003 -0.00027 0.00020 -0.00006 1.90794 A55 1.90978 0.00000 -0.00050 -0.00013 -0.00063 1.90916 A56 1.94020 0.00002 0.00024 0.00006 0.00031 1.94051 A57 1.87633 0.00002 0.00036 -0.00001 0.00035 1.87669 A58 1.91402 0.00003 0.00076 0.00012 0.00088 1.91490 A59 1.96849 0.00007 0.00017 0.00006 0.00022 1.96871 A60 1.96952 -0.00007 0.00105 0.00009 0.00114 1.97065 A61 1.92774 0.00000 -0.00040 -0.00010 -0.00050 1.92724 A62 1.89719 0.00001 -0.00031 0.00009 -0.00022 1.89697 A63 1.95147 -0.00002 0.00018 0.00010 0.00028 1.95175 A64 1.90388 -0.00002 -0.00018 0.00012 -0.00006 1.90382 A65 1.90091 0.00002 0.00028 -0.00010 0.00018 1.90109 A66 1.88159 0.00001 0.00044 -0.00011 0.00033 1.88191 A67 1.92012 -0.00002 0.00003 -0.00006 -0.00003 1.92009 A68 1.96177 0.00000 -0.00004 0.00001 -0.00003 1.96174 A69 1.89829 0.00000 -0.00018 -0.00003 -0.00021 1.89808 A70 1.89857 0.00000 -0.00018 0.00012 -0.00006 1.89851 A71 1.90300 0.00003 0.00037 0.00000 0.00038 1.90338 A72 1.88098 0.00001 0.00002 -0.00004 -0.00003 1.88095 A73 1.94583 -0.00004 -0.00150 -0.00036 -0.00186 1.94397 A74 1.88234 -0.00004 0.00026 -0.00017 0.00009 1.88243 A75 1.96609 0.00004 0.00021 -0.00015 0.00006 1.96614 A76 1.90178 0.00008 0.00153 0.00042 0.00195 1.90373 A77 1.90149 0.00000 -0.00007 0.00023 0.00016 1.90166 A78 1.86353 -0.00004 -0.00031 0.00007 -0.00024 1.86329 A79 1.96421 0.00018 0.00165 0.00051 0.00216 1.96637 A80 1.93166 -0.00006 -0.00118 -0.00016 -0.00134 1.93032 A81 1.91317 -0.00004 0.00031 0.00002 0.00033 1.91350 A82 1.83488 -0.00005 0.00005 -0.00042 -0.00037 1.83452 A83 1.93741 -0.00009 -0.00085 -0.00020 -0.00105 1.93636 A84 1.87960 0.00005 -0.00009 0.00022 0.00013 1.87973 A85 1.99555 -0.00009 -0.00047 0.00005 -0.00042 1.99513 A86 1.95676 -0.00005 0.00045 -0.00021 0.00024 1.95700 A87 1.95214 -0.00002 -0.00076 -0.00049 -0.00125 1.95089 A88 1.97066 -0.00001 0.00068 0.00054 0.00122 1.97187 A89 1.86379 0.00000 -0.00083 -0.00004 -0.00088 1.86291 A90 1.85315 0.00006 0.00059 0.00008 0.00068 1.85383 A91 1.85993 0.00003 -0.00018 0.00014 -0.00004 1.85989 A92 1.99259 -0.00017 0.00031 -0.00008 0.00022 1.99282 A93 2.13229 0.00016 -0.00032 0.00014 -0.00019 2.13210 A94 2.15819 0.00001 0.00008 -0.00001 0.00006 2.15825 A95 1.84102 0.00005 0.00009 0.00012 0.00021 1.84123 D1 2.33281 -0.00001 -0.00190 -0.00094 -0.00285 2.32996 D2 -0.86657 -0.00003 -0.00172 -0.00161 -0.00333 -0.86990 D3 -1.68572 0.00006 -0.00190 -0.00008 -0.00198 -1.68770 D4 1.39809 0.00004 -0.00172 -0.00075 -0.00247 1.39562 D5 0.30199 -0.00003 -0.00232 -0.00105 -0.00337 0.29862 D6 -2.89738 -0.00005 -0.00214 -0.00172 -0.00386 -2.90124 D7 -0.51217 0.00000 0.00703 0.00267 0.00970 -0.50247 D8 2.72114 0.00001 0.00662 0.00277 0.00939 2.73052 D9 -2.79748 0.00001 0.00649 0.00215 0.00864 -2.78884 D10 0.43583 0.00002 0.00608 0.00225 0.00833 0.44415 D11 1.52033 -0.00002 0.00692 0.00267 0.00960 1.52993 D12 -1.52955 -0.00001 0.00652 0.00277 0.00929 -1.52026 D13 -1.03485 -0.00002 -0.00123 -0.00298 -0.00421 -1.03906 D14 1.24462 -0.00007 -0.00064 -0.00332 -0.00397 1.24065 D15 1.25737 0.00001 -0.00085 -0.00211 -0.00295 1.25442 D16 -2.74635 -0.00003 -0.00026 -0.00245 -0.00271 -2.74906 D17 -3.04187 0.00008 -0.00075 -0.00227 -0.00302 -3.04489 D18 -0.76241 0.00004 -0.00017 -0.00261 -0.00277 -0.76518 D19 3.08135 -0.00001 -0.00044 0.00011 -0.00032 3.08103 D20 -0.06705 -0.00003 -0.00115 0.00053 -0.00062 -0.06766 D21 -0.00509 0.00000 -0.00062 0.00075 0.00013 -0.00497 D22 3.12969 -0.00002 -0.00133 0.00116 -0.00017 3.12952 D23 -3.07810 0.00001 0.00028 0.00000 0.00028 -3.07782 D24 0.08675 0.00000 0.00019 0.00004 0.00023 0.08698 D25 0.00674 0.00000 0.00047 -0.00066 -0.00019 0.00655 D26 -3.11160 -0.00001 0.00038 -0.00062 -0.00023 -3.11183 D27 -0.00066 0.00000 0.00026 -0.00033 -0.00007 -0.00073 D28 3.13626 0.00000 0.00018 -0.00008 0.00011 3.13636 D29 -3.13549 0.00002 0.00096 -0.00074 0.00022 -3.13527 D30 0.00143 0.00002 0.00089 -0.00049 0.00040 0.00183 D31 0.00501 0.00000 0.00028 -0.00020 0.00008 0.00509 D32 3.13980 0.00001 0.00015 0.00018 0.00033 3.14013 D33 -3.13194 0.00000 0.00036 -0.00045 -0.00009 -3.13203 D34 0.00285 0.00001 0.00023 -0.00007 0.00016 0.00301 D35 -0.00341 0.00000 -0.00043 0.00029 -0.00014 -0.00355 D36 3.13312 0.00000 -0.00049 0.00031 -0.00018 3.13294 D37 -3.13820 -0.00001 -0.00030 -0.00010 -0.00040 -3.13860 D38 -0.00167 -0.00001 -0.00036 -0.00007 -0.00044 -0.00211 D39 -0.00262 0.00000 0.00004 0.00016 0.00020 -0.00242 D40 3.11592 0.00001 0.00015 0.00011 0.00026 3.11618 D41 -3.13911 0.00000 0.00011 0.00013 0.00024 -3.13887 D42 -0.02058 0.00001 0.00021 0.00009 0.00030 -0.02028 D43 -3.06515 -0.00001 -0.00067 0.00025 -0.00042 -3.06557 D44 0.07509 -0.00003 -0.00211 0.00012 -0.00199 0.07310 D45 -0.01351 -0.00002 -0.00036 0.00013 -0.00022 -0.01373 D46 3.12673 -0.00004 -0.00179 0.00001 -0.00179 3.12494 D47 3.07172 0.00001 0.00048 -0.00019 0.00028 3.07200 D48 -0.06292 0.00000 -0.00067 -0.00044 -0.00111 -0.06402 D49 0.01923 0.00001 -0.00002 -0.00013 -0.00016 0.01907 D50 -3.11541 0.00000 -0.00117 -0.00038 -0.00155 -3.11696 D51 -0.00058 0.00001 0.00031 0.00002 0.00033 -0.00025 D52 -3.14125 0.00001 0.00073 -0.00016 0.00057 -3.14068 D53 -3.14082 0.00003 0.00174 0.00015 0.00189 -3.13894 D54 0.00169 0.00004 0.00216 -0.00003 0.00213 0.00382 D55 0.00923 0.00001 0.00012 -0.00017 -0.00005 0.00918 D56 -3.13606 -0.00001 -0.00044 0.00000 -0.00044 -3.13651 D57 -3.13329 0.00000 -0.00030 0.00001 -0.00029 -3.13358 D58 0.00460 -0.00001 -0.00086 0.00018 -0.00068 0.00392 D59 -0.00355 -0.00001 -0.00050 0.00017 -0.00033 -0.00388 D60 3.13373 -0.00001 -0.00032 0.00003 -0.00029 3.13345 D61 -3.14144 0.00000 0.00006 0.00000 0.00007 -3.14138 D62 -0.00415 0.00000 0.00024 -0.00013 0.00010 -0.00405 D63 -0.01091 0.00000 0.00045 -0.00002 0.00044 -0.01047 D64 3.12361 0.00001 0.00161 0.00023 0.00185 3.12545 D65 3.13497 0.00000 0.00028 0.00012 0.00040 3.13537 D66 -0.01370 0.00001 0.00144 0.00037 0.00181 -0.01189 D67 -2.95760 -0.00004 -0.00073 0.00011 -0.00063 -2.95823 D68 -0.87046 -0.00007 -0.00141 0.00023 -0.00118 -0.87165 D69 1.21501 -0.00006 -0.00141 0.00041 -0.00100 1.21401 D70 1.01438 -0.00001 -0.00106 0.00061 -0.00045 1.01393 D71 3.10152 -0.00004 -0.00174 0.00073 -0.00100 3.10051 D72 -1.09620 -0.00004 -0.00174 0.00092 -0.00082 -1.09701 D73 2.93904 0.00004 0.00001 -0.00031 -0.00030 2.93874 D74 -1.22563 0.00002 -0.00022 -0.00019 -0.00042 -1.22605 D75 0.85578 0.00003 -0.00035 -0.00026 -0.00061 0.85517 D76 -1.01579 0.00000 0.00027 -0.00042 -0.00015 -1.01594 D77 1.10273 -0.00002 0.00003 -0.00030 -0.00027 1.10246 D78 -3.09905 -0.00002 -0.00010 -0.00037 -0.00046 -3.09951 D79 -1.01723 0.00000 0.00159 -0.00046 0.00113 -1.01610 D80 -3.11478 0.00000 0.00210 -0.00023 0.00187 -3.11291 D81 1.12406 0.00001 0.00176 -0.00035 0.00141 1.12546 D82 -3.10115 0.00002 0.00234 -0.00058 0.00176 -3.09940 D83 1.08448 0.00002 0.00285 -0.00035 0.00250 1.08697 D84 -0.95987 0.00003 0.00251 -0.00048 0.00203 -0.95784 D85 1.12957 0.00000 0.00199 -0.00064 0.00135 1.13092 D86 -0.96798 0.00000 0.00251 -0.00041 0.00209 -0.96589 D87 -3.01233 0.00001 0.00216 -0.00054 0.00163 -3.01071 D88 1.01789 -0.00001 -0.00067 0.00017 -0.00051 1.01738 D89 -3.05436 -0.00002 0.00144 0.00043 0.00186 -3.05250 D90 3.10889 -0.00004 -0.00083 0.00004 -0.00079 3.10810 D91 -0.96336 -0.00005 0.00128 0.00030 0.00158 -0.96178 D92 -1.10450 0.00000 -0.00055 -0.00002 -0.00056 -1.10506 D93 1.10644 -0.00001 0.00156 0.00024 0.00180 1.10824 D94 -1.01681 0.00000 -0.00009 0.00011 0.00002 -1.01679 D95 -3.10503 0.00002 0.00057 -0.00004 0.00053 -3.10450 D96 1.10303 0.00001 0.00011 -0.00002 0.00010 1.10313 D97 3.05602 -0.00007 -0.00170 -0.00013 -0.00183 3.05419 D98 0.96780 -0.00005 -0.00104 -0.00028 -0.00132 0.96648 D99 -1.10733 -0.00005 -0.00150 -0.00026 -0.00176 -1.10908 D100 1.40896 -0.00007 0.00585 0.00011 0.00596 1.41493 D101 -2.78711 -0.00002 0.00700 0.00031 0.00731 -2.77980 D102 -0.73509 -0.00007 0.00690 0.00020 0.00710 -0.72799 D103 -2.69320 -0.00003 0.00785 0.00040 0.00825 -2.68495 D104 -0.60609 0.00002 0.00900 0.00060 0.00960 -0.59649 D105 1.44593 -0.00003 0.00890 0.00048 0.00939 1.45532 D106 1.01875 -0.00002 -0.00008 -0.00010 -0.00018 1.01857 D107 -1.13712 0.00000 0.00007 -0.00015 -0.00008 -1.13720 D108 3.09913 -0.00002 -0.00006 -0.00017 -0.00023 3.09890 D109 3.10292 -0.00002 -0.00082 0.00003 -0.00079 3.10214 D110 0.94706 -0.00001 -0.00067 -0.00002 -0.00069 0.94637 D111 -1.09988 -0.00003 -0.00080 -0.00004 -0.00084 -1.10072 D112 -1.13077 -0.00001 -0.00024 -0.00009 -0.00033 -1.13110 D113 2.99655 0.00000 -0.00009 -0.00014 -0.00023 2.99631 D114 0.94961 -0.00002 -0.00022 -0.00016 -0.00038 0.94923 D115 -3.06409 -0.00006 0.00299 -0.00204 0.00095 -3.06314 D116 -1.01675 -0.00004 0.00333 -0.00234 0.00099 -1.01576 D117 1.05398 -0.00003 0.00268 -0.00215 0.00053 1.05451 D118 1.14353 -0.00003 0.00261 -0.00188 0.00073 1.14427 D119 -3.09231 -0.00001 0.00295 -0.00218 0.00076 -3.09155 D120 -1.02158 -0.00001 0.00230 -0.00199 0.00031 -1.02127 D121 -0.88351 -0.00003 0.00218 -0.00232 -0.00014 -0.88365 D122 1.16383 -0.00002 0.00251 -0.00262 -0.00011 1.16372 D123 -3.04862 -0.00001 0.00187 -0.00243 -0.00057 -3.04919 D124 -1.39246 0.00005 0.00503 0.00341 0.00843 -1.38403 D125 2.78677 0.00005 0.00551 0.00358 0.00910 2.79587 D126 0.75918 0.00006 0.00601 0.00365 0.00966 0.76884 D127 -3.05861 0.00016 0.00390 0.00657 0.01047 -3.04814 D128 -0.96559 0.00011 0.00262 0.00602 0.00864 -0.95695 D129 1.13222 0.00013 0.00233 0.00622 0.00855 1.14077 D130 -0.08486 0.00011 0.03557 0.02398 0.05955 -0.02531 D131 3.07187 -0.00007 0.02926 0.02066 0.04992 3.12179 D132 -2.22869 0.00016 0.03680 0.02475 0.06155 -2.16714 D133 0.92804 -0.00001 0.03049 0.02143 0.05192 0.97996 D134 2.07479 0.00010 0.03709 0.02458 0.06167 2.13647 D135 -1.05166 -0.00007 0.03079 0.02126 0.05205 -0.99962 D136 -3.12803 -0.00020 -0.00969 -0.00045 -0.01014 -3.13817 D137 -0.00183 -0.00002 -0.00327 0.00292 -0.00035 -0.00218 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.181161 0.001800 NO RMS Displacement 0.021061 0.001200 NO Predicted change in Energy=-6.003395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256623 -0.844674 0.884298 2 6 0 -2.847221 0.505768 0.463490 3 6 0 -3.145087 1.466887 1.438113 4 6 0 -3.616715 2.735461 1.097801 5 6 0 -3.793914 3.051119 -0.247047 6 6 0 -3.512330 2.116968 -1.243651 7 6 0 -3.043961 0.854907 -0.881715 8 1 0 -2.849775 0.125182 -1.661860 9 1 0 -3.662586 2.373588 -2.287120 10 17 0 -4.389498 4.644114 -0.694751 11 1 0 -3.847426 3.467109 1.865013 12 1 0 -3.013451 1.221466 2.489513 13 6 0 -2.920540 -2.064933 0.229397 14 6 0 -4.264802 -2.038216 -0.167601 15 6 0 -4.883455 -3.180480 -0.678850 16 6 0 -4.168998 -4.372268 -0.803273 17 6 0 -2.833161 -4.413210 -0.401093 18 6 0 -2.217831 -3.272557 0.115601 19 1 0 -1.183950 -3.305424 0.442911 20 1 0 -2.266485 -5.337181 -0.485272 21 1 0 -4.649333 -5.260229 -1.205690 22 1 0 -5.926683 -3.135392 -0.980943 23 1 0 -4.836768 -1.120141 -0.075526 24 7 0 -0.784924 -0.911030 0.778109 25 6 0 -0.220500 -0.685117 -0.552703 26 6 0 1.266221 -1.040278 -0.553984 27 7 0 1.986145 -0.242550 0.441446 28 6 0 1.413093 -0.473997 1.767720 29 6 0 -0.073167 -0.116094 1.776537 30 1 0 -0.178486 0.970195 1.603059 31 1 0 -0.489276 -0.338874 2.766595 32 1 0 1.938430 0.158795 2.492702 33 1 0 1.530834 -1.527423 2.089109 34 6 0 3.431810 -0.456407 0.400886 35 6 0 4.088532 0.367564 -0.716300 36 8 0 5.480949 0.102871 -0.846942 37 6 0 6.284608 0.754765 0.101446 38 6 0 7.765894 0.543426 -0.161561 39 8 0 8.030827 -0.243084 -1.220251 40 1 0 9.004686 -0.294659 -1.269695 41 8 0 8.622392 1.042539 0.535377 42 1 0 6.114501 1.844236 0.102211 43 1 0 6.102386 0.407777 1.130826 44 1 0 3.657141 0.111005 -1.688064 45 1 0 3.906398 1.438768 -0.541652 46 1 0 3.845079 -0.143732 1.366904 47 1 0 3.701326 -1.520591 0.268219 48 1 0 1.676805 -0.837137 -1.548592 49 1 0 1.384165 -2.124613 -0.359425 50 1 0 -0.743579 -1.323063 -1.272451 51 1 0 -0.333423 0.363161 -0.879782 52 1 0 -2.452075 -0.938083 1.962343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135570 0.0670371 0.0544716 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.3317006510 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001171 0.000099 0.000607 Ang= -0.15 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63050636 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045702 -0.000324334 0.000196254 2 6 -0.000051544 0.000006171 -0.000069139 3 6 -0.000021746 0.000023359 -0.000103615 4 6 -0.000048047 0.000017010 0.000293713 5 6 0.000059269 -0.000048692 -0.000693518 6 6 0.000002454 0.000021371 0.000204844 7 6 0.000004912 -0.000022238 0.000000422 8 1 0.000001535 0.000013687 -0.000003076 9 1 -0.000008360 -0.000011468 -0.000029531 10 17 -0.000010139 0.000025970 0.000359781 11 1 0.000016327 0.000002354 -0.000043933 12 1 0.000007761 -0.000028517 0.000022882 13 6 0.000020335 0.000105745 0.000013430 14 6 0.000066208 0.000090465 -0.000053097 15 6 -0.000035727 -0.000062405 -0.000062489 16 6 0.000009746 -0.000027933 0.000075509 17 6 0.000026840 0.000044639 0.000005268 18 6 -0.000093160 -0.000059259 -0.000079070 19 1 0.000021479 -0.000028152 0.000014621 20 1 -0.000005282 -0.000013156 -0.000000601 21 1 -0.000004330 0.000006297 -0.000017668 22 1 0.000005820 0.000014454 0.000017003 23 1 0.000009233 -0.000027420 0.000025344 24 7 -0.000073466 0.000181634 -0.000204295 25 6 -0.000008336 0.000036792 0.000139892 26 6 0.000129181 0.000155502 0.000115126 27 7 -0.000017724 -0.000090105 -0.000170474 28 6 -0.000118697 0.000041184 0.000037269 29 6 0.000134725 0.000128213 0.000031932 30 1 -0.000003808 -0.000012596 -0.000025898 31 1 -0.000014887 -0.000006935 -0.000029050 32 1 0.000008996 0.000002756 -0.000017238 33 1 0.000006040 -0.000005823 -0.000009040 34 6 -0.000003761 -0.000014404 0.000247644 35 6 -0.000147741 0.000124846 0.000035249 36 8 0.000059695 -0.000197590 -0.000125787 37 6 0.000112951 0.000051186 0.000004081 38 6 0.000258570 0.000170645 -0.000082144 39 8 -0.000135165 0.000002344 0.000052398 40 1 -0.000006685 -0.000019463 0.000028190 41 8 -0.000093063 -0.000072099 0.000009745 42 1 -0.000030776 -0.000059582 0.000039896 43 1 -0.000059630 0.000037193 -0.000023538 44 1 -0.000028506 0.000002572 -0.000045155 45 1 0.000047452 -0.000052972 0.000005901 46 1 -0.000007149 0.000075542 0.000010952 47 1 0.000037893 -0.000024636 -0.000073725 48 1 -0.000003529 -0.000072111 0.000027812 49 1 -0.000026746 -0.000020137 -0.000027265 50 1 -0.000025325 -0.000009660 -0.000045926 51 1 -0.000023726 -0.000042446 -0.000026308 52 1 0.000013929 -0.000027798 0.000046420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693518 RMS 0.000101196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361535 RMS 0.000052510 Search for a local minimum. Step number 11 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.06D-05 DEPred=-6.00D-06 R= 3.43D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 8.6084D-01 4.3260D-01 Trust test= 3.43D+00 RLast= 1.44D-01 DXMaxT set to 5.12D-01 ITU= 1 1 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00019 0.00226 0.00324 0.00703 0.00752 Eigenvalues --- 0.00842 0.00983 0.01159 0.01182 0.01328 Eigenvalues --- 0.01458 0.01491 0.01631 0.01869 0.02072 Eigenvalues --- 0.02085 0.02114 0.02118 0.02127 0.02138 Eigenvalues --- 0.02140 0.02149 0.02151 0.02153 0.02156 Eigenvalues --- 0.02159 0.02160 0.02166 0.02211 0.02244 Eigenvalues --- 0.02521 0.02592 0.02907 0.04233 0.04449 Eigenvalues --- 0.04627 0.04687 0.04872 0.04965 0.05424 Eigenvalues --- 0.05540 0.05563 0.05716 0.05773 0.06179 Eigenvalues --- 0.06194 0.06226 0.06875 0.07187 0.07612 Eigenvalues --- 0.07816 0.08905 0.08970 0.09035 0.09070 Eigenvalues --- 0.09134 0.09281 0.09709 0.11521 0.11881 Eigenvalues --- 0.12664 0.12868 0.14147 0.14454 0.14490 Eigenvalues --- 0.15902 0.15971 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16018 0.16028 0.16056 Eigenvalues --- 0.16117 0.16872 0.19689 0.20632 0.20821 Eigenvalues --- 0.21868 0.22002 0.22013 0.22061 0.22089 Eigenvalues --- 0.22371 0.23137 0.23520 0.24247 0.24712 Eigenvalues --- 0.25000 0.25050 0.25223 0.25470 0.26615 Eigenvalues --- 0.28106 0.28939 0.29113 0.29490 0.29557 Eigenvalues --- 0.30500 0.31289 0.32767 0.32863 0.32879 Eigenvalues --- 0.33069 0.33168 0.33192 0.33284 0.33464 Eigenvalues --- 0.33603 0.33632 0.33833 0.34022 0.34046 Eigenvalues --- 0.34114 0.34195 0.34323 0.34420 0.34504 Eigenvalues --- 0.35073 0.35136 0.35161 0.35376 0.35385 Eigenvalues --- 0.35396 0.35463 0.35756 0.36396 0.36443 Eigenvalues --- 0.36607 0.37047 0.40902 0.41842 0.41915 Eigenvalues --- 0.41923 0.42271 0.43309 0.44328 0.45178 Eigenvalues --- 0.45673 0.45891 0.46078 0.46286 0.46436 Eigenvalues --- 0.46564 0.47495 0.52059 0.56292 0.99077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.52823819D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89736 -0.01312 -1.25207 0.29388 0.07396 Iteration 1 RMS(Cart)= 0.04678147 RMS(Int)= 0.00271895 Iteration 2 RMS(Cart)= 0.00377798 RMS(Int)= 0.00001505 Iteration 3 RMS(Cart)= 0.00001624 RMS(Int)= 0.00001026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89664 -0.00005 -0.00050 -0.00023 -0.00073 2.89591 R2 2.90226 -0.00001 0.00037 0.00005 0.00042 2.90268 R3 2.79116 0.00033 -0.00020 0.00045 0.00026 2.79141 R4 2.07793 0.00001 0.00005 -0.00007 -0.00001 2.07792 R5 2.64721 0.00001 -0.00014 0.00000 -0.00014 2.64707 R6 2.65248 0.00002 0.00061 -0.00013 0.00048 2.65296 R7 2.63718 0.00007 -0.00001 0.00012 0.00011 2.63730 R8 2.05538 0.00000 0.00000 0.00001 0.00001 2.05539 R9 2.63185 -0.00014 -0.00049 -0.00010 -0.00060 2.63125 R10 2.05029 -0.00001 0.00012 -0.00008 0.00004 2.05033 R11 2.63557 -0.00009 -0.00030 -0.00006 -0.00036 2.63521 R12 3.32334 0.00036 0.00169 0.00041 0.00210 3.32544 R13 2.63423 0.00002 -0.00010 0.00005 -0.00005 2.63418 R14 2.05038 -0.00001 0.00011 -0.00007 0.00004 2.05042 R15 2.05175 0.00000 0.00005 0.00003 0.00008 2.05183 R16 2.64923 -0.00003 -0.00117 0.00000 -0.00117 2.64807 R17 2.64906 0.00006 0.00119 0.00003 0.00122 2.65028 R18 2.63810 0.00004 0.00083 0.00006 0.00089 2.63899 R19 2.05145 0.00003 -0.00016 0.00005 -0.00010 2.05135 R20 2.63635 -0.00006 -0.00092 -0.00007 -0.00099 2.63536 R21 2.05418 0.00000 -0.00002 0.00000 -0.00002 2.05416 R22 2.63743 0.00003 0.00083 0.00006 0.00089 2.63832 R23 2.05376 0.00001 0.00107 -0.00010 0.00097 2.05473 R24 2.63662 -0.00001 -0.00098 0.00000 -0.00098 2.63564 R25 2.05445 0.00000 -0.00001 0.00000 -0.00001 2.05443 R26 2.05026 -0.00003 0.00006 -0.00005 0.00000 2.05027 R27 2.76487 0.00003 -0.00065 0.00001 -0.00064 2.76423 R28 2.76145 0.00012 0.00014 0.00025 0.00039 2.76184 R29 2.88855 0.00001 0.00003 0.00015 0.00019 2.88874 R30 2.06891 0.00003 0.00027 0.00001 0.00028 2.06919 R31 2.08609 -0.00004 0.00006 -0.00007 -0.00001 2.08608 R32 2.76801 -0.00007 -0.00040 -0.00029 -0.00069 2.76732 R33 2.06931 -0.00002 0.00004 0.00007 0.00011 2.06941 R34 2.09372 0.00003 -0.00029 0.00009 -0.00020 2.09352 R35 2.76505 -0.00007 -0.00027 -0.00030 -0.00057 2.76448 R36 2.76270 -0.00002 0.00039 -0.00001 0.00038 2.76308 R37 2.88896 0.00000 -0.00011 0.00007 -0.00004 2.88892 R38 2.07182 0.00001 -0.00014 0.00002 -0.00011 2.07170 R39 2.09313 0.00001 -0.00010 0.00005 -0.00005 2.09308 R40 2.08831 -0.00003 0.00009 -0.00005 0.00004 2.08835 R41 2.07267 0.00000 -0.00006 -0.00003 -0.00008 2.07259 R42 2.90202 -0.00006 0.00001 -0.00010 -0.00009 2.90193 R43 2.07160 0.00003 -0.00035 0.00000 -0.00035 2.07125 R44 2.08960 0.00006 -0.00036 0.00004 -0.00032 2.08928 R45 2.68976 -0.00004 -0.00022 -0.00027 -0.00048 2.68928 R46 2.06685 0.00002 0.00002 0.00004 0.00005 2.06690 R47 2.07969 0.00001 0.00020 0.00006 0.00026 2.07995 R48 2.65254 0.00012 -0.00056 -0.00002 -0.00058 2.65196 R49 2.87092 0.00006 0.00011 0.00025 0.00036 2.87128 R50 2.08375 0.00001 0.00138 0.00061 0.00199 2.08574 R51 2.08147 -0.00005 -0.00118 -0.00068 -0.00186 2.07961 R52 2.54209 0.00009 -0.00042 -0.00006 -0.00048 2.54162 R53 2.28995 -0.00011 -0.00027 0.00001 -0.00026 2.28969 R54 1.84527 -0.00003 -0.00011 -0.00001 -0.00011 1.84516 A1 2.00024 -0.00004 0.00104 -0.00034 0.00070 2.00094 A2 1.98641 -0.00008 0.00095 -0.00042 0.00053 1.98694 A3 1.84991 0.00002 -0.00049 -0.00012 -0.00061 1.84930 A4 1.94377 0.00009 -0.00074 0.00040 -0.00034 1.94343 A5 1.84807 -0.00001 0.00019 0.00029 0.00049 1.84855 A6 1.81706 0.00003 -0.00125 0.00029 -0.00096 1.81610 A7 2.08908 -0.00001 0.00015 -0.00002 0.00013 2.08921 A8 2.13678 0.00002 0.00034 -0.00011 0.00023 2.13701 A9 2.05592 -0.00001 -0.00049 0.00012 -0.00037 2.05555 A10 2.12454 0.00000 0.00018 -0.00001 0.00017 2.12472 A11 2.08518 0.00002 -0.00005 0.00007 0.00003 2.08521 A12 2.07344 -0.00002 -0.00014 -0.00006 -0.00020 2.07324 A13 2.07659 -0.00006 0.00032 -0.00025 0.00007 2.07666 A14 2.10880 -0.00001 -0.00049 0.00000 -0.00049 2.10831 A15 2.09778 0.00008 0.00017 0.00025 0.00042 2.09820 A16 2.10891 0.00014 -0.00035 0.00036 0.00001 2.10892 A17 2.08773 -0.00006 0.00016 -0.00014 0.00002 2.08775 A18 2.08653 -0.00008 0.00019 -0.00022 -0.00003 2.08650 A19 2.08141 -0.00006 0.00036 -0.00021 0.00015 2.08156 A20 2.09536 0.00006 0.00038 0.00013 0.00051 2.09587 A21 2.10640 0.00000 -0.00074 0.00008 -0.00066 2.10574 A22 2.11897 0.00000 -0.00002 -0.00001 -0.00003 2.11894 A23 2.09022 0.00000 0.00099 -0.00016 0.00083 2.09105 A24 2.07376 0.00000 -0.00097 0.00018 -0.00080 2.07297 A25 2.11780 -0.00016 0.00337 -0.00061 0.00277 2.12056 A26 2.09715 0.00020 -0.00322 0.00071 -0.00252 2.09463 A27 2.06474 -0.00005 -0.00014 -0.00010 -0.00024 2.06450 A28 2.10952 0.00005 0.00003 0.00013 0.00016 2.10969 A29 2.09129 0.00000 0.00053 0.00004 0.00057 2.09186 A30 2.08237 -0.00005 -0.00057 -0.00017 -0.00074 2.08163 A31 2.09983 -0.00001 0.00004 -0.00004 0.00001 2.09984 A32 2.08649 -0.00002 -0.00050 -0.00005 -0.00055 2.08594 A33 2.09686 0.00003 0.00045 0.00009 0.00054 2.09740 A34 2.08234 0.00000 0.00011 -0.00008 0.00002 2.08237 A35 2.09978 0.00002 0.00026 0.00010 0.00036 2.10014 A36 2.10106 -0.00002 -0.00037 -0.00002 -0.00038 2.10067 A37 2.10000 0.00001 -0.00024 0.00012 -0.00012 2.09988 A38 2.09615 -0.00002 -0.00034 -0.00012 -0.00045 2.09570 A39 2.08703 0.00001 0.00058 -0.00001 0.00057 2.08760 A40 2.10978 0.00000 0.00020 -0.00004 0.00016 2.10994 A41 2.07065 -0.00001 -0.00057 -0.00007 -0.00065 2.07000 A42 2.10275 0.00001 0.00038 0.00011 0.00049 2.10324 A43 2.02956 -0.00007 0.00049 -0.00049 0.00000 2.02956 A44 1.99518 0.00007 -0.00046 0.00001 -0.00045 1.99473 A45 1.92791 -0.00002 0.00072 0.00000 0.00072 1.92863 A46 1.91782 -0.00004 0.00014 -0.00002 0.00012 1.91794 A47 1.90042 0.00001 -0.00049 -0.00019 -0.00068 1.89974 A48 1.95699 0.00002 0.00005 0.00001 0.00006 1.95705 A49 1.90579 0.00000 -0.00048 0.00008 -0.00040 1.90539 A50 1.89641 0.00002 0.00021 0.00015 0.00036 1.89677 A51 1.88564 -0.00001 0.00056 -0.00003 0.00053 1.88618 A52 1.92936 0.00006 -0.00013 0.00020 0.00008 1.92944 A53 1.89901 -0.00006 0.00036 0.00003 0.00039 1.89939 A54 1.90794 -0.00004 -0.00019 -0.00017 -0.00036 1.90758 A55 1.90916 0.00003 -0.00090 0.00027 -0.00063 1.90853 A56 1.94051 -0.00001 0.00037 -0.00006 0.00031 1.94082 A57 1.87669 0.00001 0.00050 -0.00028 0.00023 1.87691 A58 1.91490 0.00000 0.00122 0.00012 0.00133 1.91623 A59 1.96871 0.00010 0.00005 0.00018 0.00021 1.96892 A60 1.97065 -0.00009 0.00214 0.00045 0.00259 1.97324 A61 1.92724 0.00003 -0.00074 -0.00007 -0.00081 1.92644 A62 1.89697 0.00000 -0.00028 0.00010 -0.00018 1.89679 A63 1.95175 -0.00001 0.00043 0.00011 0.00054 1.95230 A64 1.90382 -0.00001 -0.00024 0.00019 -0.00006 1.90377 A65 1.90109 0.00000 0.00030 -0.00017 0.00013 1.90122 A66 1.88191 0.00000 0.00054 -0.00016 0.00039 1.88230 A67 1.92009 -0.00002 -0.00015 0.00007 -0.00007 1.92002 A68 1.96174 0.00001 -0.00003 0.00004 0.00000 1.96175 A69 1.89808 0.00000 -0.00034 -0.00005 -0.00039 1.89769 A70 1.89851 0.00000 -0.00006 0.00002 -0.00003 1.89848 A71 1.90338 0.00001 0.00063 -0.00017 0.00046 1.90384 A72 1.88095 0.00001 -0.00002 0.00007 0.00005 1.88100 A73 1.94397 0.00016 -0.00298 -0.00038 -0.00336 1.94061 A74 1.88243 -0.00002 0.00047 0.00049 0.00097 1.88340 A75 1.96614 -0.00005 0.00001 -0.00015 -0.00014 1.96600 A76 1.90373 -0.00008 0.00295 -0.00006 0.00289 1.90662 A77 1.90166 -0.00002 0.00015 0.00021 0.00035 1.90201 A78 1.86329 0.00001 -0.00033 -0.00011 -0.00045 1.86284 A79 1.96637 -0.00003 0.00330 0.00031 0.00361 1.96998 A80 1.93032 0.00004 -0.00232 -0.00003 -0.00235 1.92797 A81 1.91350 -0.00009 0.00064 -0.00062 0.00002 1.91352 A82 1.83452 0.00000 -0.00047 0.00017 -0.00029 1.83423 A83 1.93636 0.00006 -0.00127 -0.00002 -0.00130 1.93506 A84 1.87973 0.00003 -0.00011 0.00022 0.00012 1.87985 A85 1.99513 0.00004 -0.00058 0.00032 -0.00026 1.99487 A86 1.95700 0.00000 0.00067 0.00062 0.00129 1.95828 A87 1.95089 -0.00003 -0.00183 -0.00098 -0.00280 1.94809 A88 1.97187 -0.00001 0.00198 0.00084 0.00282 1.97469 A89 1.86291 0.00000 -0.00144 -0.00047 -0.00191 1.86101 A90 1.85383 0.00003 0.00088 0.00003 0.00091 1.85474 A91 1.85989 0.00002 -0.00037 -0.00010 -0.00047 1.85942 A92 1.99282 -0.00012 0.00070 0.00042 0.00102 1.99383 A93 2.13210 0.00009 -0.00071 -0.00043 -0.00124 2.13087 A94 2.15825 0.00003 0.00020 0.00004 0.00014 2.15839 A95 1.84123 0.00000 0.00023 -0.00022 0.00001 1.84124 D1 2.32996 -0.00002 -0.00401 0.00156 -0.00246 2.32750 D2 -0.86990 -0.00002 -0.00395 0.00141 -0.00254 -0.87244 D3 -1.68770 0.00000 -0.00318 0.00141 -0.00177 -1.68948 D4 1.39562 0.00000 -0.00312 0.00126 -0.00186 1.39376 D5 0.29862 0.00001 -0.00450 0.00146 -0.00303 0.29559 D6 -2.90124 0.00000 -0.00444 0.00132 -0.00312 -2.90436 D7 -0.50247 -0.00003 0.01285 -0.00322 0.00963 -0.49284 D8 2.73052 -0.00002 0.01276 -0.00325 0.00951 2.74004 D9 -2.78884 0.00003 0.01124 -0.00268 0.00856 -2.78029 D10 0.44415 0.00004 0.01115 -0.00271 0.00844 0.45259 D11 1.52993 -0.00004 0.01294 -0.00336 0.00958 1.53951 D12 -1.52026 -0.00003 0.01285 -0.00339 0.00946 -1.51080 D13 -1.03906 0.00004 -0.00318 -0.00008 -0.00326 -1.04232 D14 1.24065 0.00002 -0.00207 -0.00057 -0.00264 1.23801 D15 1.25442 0.00000 -0.00153 -0.00057 -0.00210 1.25232 D16 -2.74906 -0.00002 -0.00042 -0.00107 -0.00148 -2.75054 D17 -3.04489 0.00004 -0.00230 0.00010 -0.00220 -3.04709 D18 -0.76518 0.00002 -0.00119 -0.00039 -0.00159 -0.76676 D19 3.08103 -0.00001 -0.00023 -0.00016 -0.00039 3.08064 D20 -0.06766 -0.00002 -0.00072 -0.00013 -0.00085 -0.06851 D21 -0.00497 0.00000 -0.00032 -0.00002 -0.00033 -0.00530 D22 3.12952 -0.00001 -0.00081 0.00002 -0.00079 3.12873 D23 -3.07782 0.00001 0.00011 0.00016 0.00027 -3.07755 D24 0.08698 0.00000 0.00031 -0.00019 0.00012 0.08710 D25 0.00655 0.00000 0.00019 0.00002 0.00021 0.00676 D26 -3.11183 -0.00001 0.00038 -0.00033 0.00005 -3.11178 D27 -0.00073 0.00000 0.00009 0.00005 0.00014 -0.00060 D28 3.13636 0.00000 0.00025 -0.00002 0.00023 3.13659 D29 -3.13527 0.00001 0.00057 0.00002 0.00059 -3.13468 D30 0.00183 0.00001 0.00074 -0.00005 0.00068 0.00251 D31 0.00509 0.00000 0.00029 -0.00009 0.00020 0.00529 D32 3.14013 0.00000 0.00033 -0.00013 0.00021 3.14034 D33 -3.13203 0.00000 0.00012 -0.00002 0.00011 -3.13193 D34 0.00301 0.00000 0.00017 -0.00005 0.00012 0.00313 D35 -0.00355 0.00000 -0.00041 0.00009 -0.00032 -0.00387 D36 3.13294 0.00000 -0.00058 0.00012 -0.00046 3.13248 D37 -3.13860 0.00000 -0.00046 0.00013 -0.00033 -3.13893 D38 -0.00211 0.00000 -0.00062 0.00016 -0.00047 -0.00258 D39 -0.00242 0.00000 0.00017 -0.00006 0.00011 -0.00231 D40 3.11618 0.00001 0.00000 0.00029 0.00028 3.11646 D41 -3.13887 0.00000 0.00033 -0.00009 0.00025 -3.13862 D42 -0.02028 0.00001 0.00016 0.00026 0.00042 -0.01986 D43 -3.06557 -0.00001 -0.00045 -0.00001 -0.00046 -3.06603 D44 0.07310 -0.00001 -0.00249 0.00015 -0.00234 0.07076 D45 -0.01373 -0.00001 -0.00052 0.00006 -0.00046 -0.01419 D46 3.12494 -0.00001 -0.00256 0.00022 -0.00234 3.12259 D47 3.07200 -0.00001 0.00027 0.00002 0.00029 3.07229 D48 -0.06402 0.00000 -0.00151 0.00017 -0.00135 -0.06537 D49 0.01907 0.00001 0.00000 0.00001 0.00001 0.01908 D50 -3.11696 0.00002 -0.00179 0.00016 -0.00162 -3.11858 D51 -0.00025 0.00000 0.00054 -0.00011 0.00043 0.00018 D52 -3.14068 0.00001 0.00098 -0.00019 0.00079 -3.13990 D53 -3.13894 0.00000 0.00257 -0.00027 0.00230 -3.13664 D54 0.00382 0.00000 0.00301 -0.00035 0.00266 0.00647 D55 0.00918 0.00001 -0.00001 0.00008 0.00007 0.00925 D56 -3.13651 0.00000 -0.00066 0.00015 -0.00051 -3.13702 D57 -3.13358 0.00000 -0.00045 0.00016 -0.00029 -3.13387 D58 0.00392 0.00000 -0.00110 0.00023 -0.00087 0.00305 D59 -0.00388 -0.00001 -0.00051 0.00000 -0.00051 -0.00439 D60 3.13345 -0.00001 -0.00059 0.00013 -0.00046 3.13299 D61 -3.14138 0.00000 0.00013 -0.00007 0.00006 -3.14132 D62 -0.00405 0.00000 0.00006 0.00006 0.00012 -0.00393 D63 -0.01047 0.00000 0.00052 -0.00004 0.00048 -0.00999 D64 3.12545 -0.00001 0.00234 -0.00019 0.00214 3.12760 D65 3.13537 0.00000 0.00060 -0.00018 0.00042 3.13579 D66 -0.01189 -0.00001 0.00242 -0.00033 0.00209 -0.00981 D67 -2.95823 0.00000 -0.00013 -0.00084 -0.00097 -2.95920 D68 -0.87165 -0.00003 -0.00093 -0.00087 -0.00180 -0.87345 D69 1.21401 -0.00001 -0.00052 -0.00103 -0.00155 1.21246 D70 1.01393 -0.00002 -0.00065 -0.00038 -0.00103 1.01290 D71 3.10051 -0.00005 -0.00145 -0.00041 -0.00187 3.09865 D72 -1.09701 -0.00003 -0.00104 -0.00057 -0.00161 -1.09863 D73 2.93874 0.00005 -0.00120 0.00081 -0.00039 2.93835 D74 -1.22605 0.00004 -0.00140 0.00092 -0.00048 -1.22653 D75 0.85517 0.00005 -0.00167 0.00100 -0.00067 0.85450 D76 -1.01594 0.00000 -0.00022 0.00011 -0.00011 -1.01605 D77 1.10246 -0.00002 -0.00042 0.00022 -0.00020 1.10226 D78 -3.09951 0.00000 -0.00069 0.00030 -0.00039 -3.09990 D79 -1.01610 0.00000 0.00165 0.00028 0.00193 -1.01417 D80 -3.11291 -0.00004 0.00260 -0.00019 0.00241 -3.11050 D81 1.12546 0.00001 0.00190 0.00022 0.00212 1.12758 D82 -3.09940 0.00001 0.00245 0.00048 0.00293 -3.09647 D83 1.08697 -0.00002 0.00341 0.00001 0.00341 1.09039 D84 -0.95784 0.00002 0.00270 0.00042 0.00312 -0.95472 D85 1.13092 0.00001 0.00193 0.00038 0.00231 1.13323 D86 -0.96589 -0.00002 0.00288 -0.00009 0.00279 -0.96310 D87 -3.01071 0.00002 0.00218 0.00033 0.00251 -3.00820 D88 1.01738 0.00000 -0.00057 -0.00004 -0.00061 1.01677 D89 -3.05250 -0.00004 0.00326 0.00078 0.00404 -3.04846 D90 3.10810 -0.00002 -0.00077 0.00029 -0.00049 3.10761 D91 -0.96178 -0.00006 0.00306 0.00111 0.00417 -0.95762 D92 -1.10506 0.00001 -0.00049 0.00008 -0.00041 -1.10548 D93 1.10824 -0.00003 0.00334 0.00090 0.00424 1.11248 D94 -1.01679 0.00001 -0.00011 -0.00002 -0.00013 -1.01692 D95 -3.10450 0.00002 0.00080 -0.00027 0.00053 -3.10397 D96 1.10313 0.00002 0.00005 -0.00021 -0.00015 1.10297 D97 3.05419 -0.00005 -0.00276 -0.00069 -0.00346 3.05073 D98 0.96648 -0.00005 -0.00185 -0.00094 -0.00279 0.96368 D99 -1.10908 -0.00004 -0.00260 -0.00088 -0.00348 -1.11256 D100 1.41493 -0.00003 0.01263 0.00359 0.01622 1.43115 D101 -2.77980 -0.00004 0.01477 0.00361 0.01839 -2.76141 D102 -0.72799 -0.00008 0.01467 0.00371 0.01837 -0.70962 D103 -2.68495 -0.00001 0.01604 0.00426 0.02031 -2.66465 D104 -0.59649 -0.00003 0.01819 0.00428 0.02247 -0.57402 D105 1.45532 -0.00006 0.01808 0.00437 0.02246 1.47777 D106 1.01857 0.00000 -0.00020 0.00001 -0.00019 1.01838 D107 -1.13720 0.00000 -0.00003 -0.00009 -0.00012 -1.13733 D108 3.09890 -0.00001 -0.00032 -0.00010 -0.00042 3.09848 D109 3.10214 0.00000 -0.00115 0.00021 -0.00094 3.10120 D110 0.94637 0.00001 -0.00097 0.00010 -0.00087 0.94549 D111 -1.10072 0.00000 -0.00127 0.00009 -0.00117 -1.10189 D112 -1.13110 -0.00001 -0.00046 0.00003 -0.00043 -1.13153 D113 2.99631 0.00000 -0.00029 -0.00008 -0.00037 2.99595 D114 0.94923 -0.00002 -0.00058 -0.00008 -0.00067 0.94856 D115 -3.06314 -0.00003 0.00675 0.00336 0.01011 -3.05302 D116 -1.01576 -0.00002 0.00673 0.00376 0.01049 -1.00528 D117 1.05451 -0.00001 0.00558 0.00363 0.00921 1.06371 D118 1.14427 -0.00004 0.00611 0.00302 0.00913 1.15340 D119 -3.09155 -0.00004 0.00609 0.00342 0.00951 -3.08204 D120 -1.02127 -0.00003 0.00494 0.00329 0.00823 -1.01305 D121 -0.88365 0.00000 0.00480 0.00307 0.00787 -0.87578 D122 1.16372 0.00001 0.00478 0.00346 0.00824 1.17197 D123 -3.04919 0.00002 0.00363 0.00333 0.00696 -3.04223 D124 -1.38403 0.00008 0.01104 0.00672 0.01776 -1.36627 D125 2.79587 0.00005 0.01232 0.00648 0.01880 2.81467 D126 0.76884 -0.00001 0.01333 0.00613 0.01946 0.78830 D127 -3.04814 0.00016 0.01119 0.01087 0.02206 -3.02608 D128 -0.95695 0.00013 0.00854 0.01001 0.01855 -0.93840 D129 1.14077 0.00013 0.00815 0.00977 0.01792 1.15869 D130 -0.02531 0.00006 0.08897 0.05087 0.13984 0.11453 D131 3.12179 -0.00002 0.07384 0.04632 0.12016 -3.04123 D132 -2.16714 0.00010 0.09181 0.05202 0.14382 -2.02332 D133 0.97996 0.00002 0.07667 0.04747 0.12414 1.10411 D134 2.13647 0.00007 0.09246 0.05234 0.14479 2.28126 D135 -0.99962 -0.00001 0.07732 0.04778 0.12511 -0.87450 D136 -3.13817 -0.00005 -0.01520 -0.00244 -0.01765 3.12737 D137 -0.00218 0.00003 0.00019 0.00219 0.00238 0.00020 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.406305 0.001800 NO RMS Displacement 0.046946 0.001200 NO Predicted change in Energy=-2.066712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262256 -0.845297 0.880149 2 6 0 -2.845602 0.509098 0.463353 3 6 0 -3.143258 1.467089 1.441011 4 6 0 -3.608008 2.739329 1.104698 5 6 0 -3.778558 3.061940 -0.239033 6 6 0 -3.497469 2.131263 -1.238756 7 6 0 -3.035906 0.865498 -0.881139 8 1 0 -2.842095 0.139254 -1.664676 9 1 0 -3.642780 2.392763 -2.281734 10 17 0 -4.365478 4.660715 -0.681919 11 1 0 -3.838293 3.468151 1.874752 12 1 0 -3.017406 1.216280 2.491852 13 6 0 -2.930355 -2.060857 0.220265 14 6 0 -4.269735 -2.027018 -0.190282 15 6 0 -4.890096 -3.166708 -0.706472 16 6 0 -4.181871 -4.362536 -0.821556 17 6 0 -2.850175 -4.410991 -0.405089 18 6 0 -2.233587 -3.273489 0.115634 19 1 0 -1.202846 -3.310983 0.452223 20 1 0 -2.288800 -5.338838 -0.481730 21 1 0 -4.663361 -5.248949 -1.227378 22 1 0 -5.929715 -3.115136 -1.019735 23 1 0 -4.838309 -1.106349 -0.103899 24 7 0 -0.790528 -0.918727 0.777168 25 6 0 -0.222198 -0.694872 -0.551958 26 6 0 1.263210 -1.055895 -0.549962 27 7 0 1.983476 -0.263314 0.448791 28 6 0 1.406864 -0.493324 1.773435 29 6 0 -0.077616 -0.128127 1.778516 30 1 0 -0.177081 0.958851 1.605762 31 1 0 -0.498038 -0.349885 2.766931 32 1 0 1.933383 0.136815 2.499776 33 1 0 1.518712 -1.547461 2.094500 34 6 0 3.429131 -0.478609 0.408245 35 6 0 4.085829 0.368510 -0.691442 36 8 0 5.475794 0.101482 -0.839490 37 6 0 6.286908 0.707278 0.132374 38 6 0 7.766738 0.526119 -0.160728 39 8 0 8.028103 -0.048072 -1.348552 40 1 0 9.001725 -0.089545 -1.409637 41 8 0 8.625350 0.887965 0.613834 42 1 0 6.107450 1.794714 0.191459 43 1 0 6.121775 0.307122 1.144137 44 1 0 3.646077 0.137606 -1.665922 45 1 0 3.910974 1.436325 -0.489805 46 1 0 3.840569 -0.188469 1.381835 47 1 0 3.697234 -1.539897 0.252866 48 1 0 1.677797 -0.851966 -1.542809 49 1 0 1.375952 -2.141056 -0.357538 50 1 0 -0.746020 -1.331603 -1.272473 51 1 0 -0.330690 0.353753 -0.879415 52 1 0 -2.459639 -0.940758 1.957654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2129903 0.0670337 0.0545194 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.1437363549 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003422 0.000105 0.000934 Ang= -0.41 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63052723 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151245 -0.000473015 0.000130976 2 6 -0.000341693 0.000038629 0.000118380 3 6 0.000009435 -0.000007576 -0.000084356 4 6 0.000196368 0.000016121 0.000200614 5 6 -0.000009632 -0.000008055 -0.000152722 6 6 -0.000187520 0.000002282 0.000175985 7 6 0.000093249 -0.000007343 -0.000049549 8 1 0.000074722 0.000015528 -0.000063907 9 1 0.000033886 0.000006198 0.000013036 10 17 -0.000003359 -0.000013464 -0.000090512 11 1 -0.000017020 -0.000002316 -0.000021258 12 1 0.000003643 0.000005394 0.000015293 13 6 0.000024543 0.000534548 -0.000574218 14 6 0.000087569 -0.000278006 0.000056699 15 6 0.000107838 0.000083168 0.000242684 16 6 -0.000171176 -0.000107647 -0.000413103 17 6 -0.000137802 -0.000310488 0.000020354 18 6 -0.000024987 0.000078152 0.000284859 19 1 0.000042511 -0.000061926 -0.000032215 20 1 -0.000002868 0.000025560 -0.000000874 21 1 0.000161539 0.000252841 0.000163318 22 1 0.000018668 -0.000010842 -0.000019848 23 1 -0.000038420 0.000041348 0.000089941 24 7 0.000130792 0.000176484 -0.000157206 25 6 -0.000199430 0.000012256 0.000108145 26 6 0.000125548 0.000105849 0.000220112 27 7 0.000014171 0.000039148 -0.000129656 28 6 -0.000141442 0.000003040 0.000022745 29 6 0.000047768 0.000047439 0.000043661 30 1 -0.000007565 -0.000024851 -0.000050923 31 1 0.000020730 0.000012575 -0.000040330 32 1 0.000052704 -0.000001555 -0.000048334 33 1 0.000024450 -0.000007968 -0.000024013 34 6 -0.000008996 -0.000135680 0.000231438 35 6 -0.000329961 0.000154830 0.000137388 36 8 0.000024935 -0.000224289 -0.000349111 37 6 0.000283184 0.000154722 0.000070668 38 6 0.000416934 -0.000078562 0.000156048 39 8 -0.000311779 -0.000107540 0.000188134 40 1 0.000000525 -0.000031120 -0.000115578 41 8 -0.000000155 0.000253037 -0.000089304 42 1 -0.000098256 -0.000091300 0.000037953 43 1 -0.000074107 0.000025061 -0.000138034 44 1 -0.000036220 0.000044747 0.000021742 45 1 0.000073358 -0.000092342 -0.000013304 46 1 0.000010999 0.000197115 0.000100576 47 1 0.000027130 -0.000049510 -0.000113528 48 1 -0.000030198 -0.000103883 -0.000008371 49 1 -0.000029793 -0.000006472 -0.000094546 50 1 -0.000007867 0.000060767 0.000045417 51 1 -0.000047460 -0.000014522 -0.000029094 52 1 -0.000000738 -0.000136568 0.000007726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574218 RMS 0.000145707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543463 RMS 0.000100282 Search for a local minimum. Step number 12 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.09D-05 DEPred=-2.07D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 8.6084D-01 1.0094D+00 Trust test= 1.01D+00 RLast= 3.36D-01 DXMaxT set to 8.61D-01 ITU= 1 1 1 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00021 0.00190 0.00321 0.00680 0.00739 Eigenvalues --- 0.00843 0.00989 0.01161 0.01173 0.01299 Eigenvalues --- 0.01441 0.01473 0.01631 0.01864 0.02073 Eigenvalues --- 0.02085 0.02114 0.02121 0.02127 0.02138 Eigenvalues --- 0.02140 0.02149 0.02151 0.02153 0.02156 Eigenvalues --- 0.02159 0.02160 0.02166 0.02209 0.02244 Eigenvalues --- 0.02508 0.02658 0.02914 0.04254 0.04447 Eigenvalues --- 0.04610 0.04686 0.04863 0.04961 0.05423 Eigenvalues --- 0.05536 0.05561 0.05721 0.05772 0.06171 Eigenvalues --- 0.06194 0.06230 0.06882 0.07189 0.07649 Eigenvalues --- 0.07834 0.08902 0.08971 0.09035 0.09065 Eigenvalues --- 0.09130 0.09273 0.09720 0.11532 0.11900 Eigenvalues --- 0.12662 0.12854 0.14168 0.14464 0.14492 Eigenvalues --- 0.15913 0.15963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16022 0.16030 0.16057 Eigenvalues --- 0.16155 0.16895 0.19696 0.20644 0.20825 Eigenvalues --- 0.21832 0.22003 0.22014 0.22084 0.22251 Eigenvalues --- 0.22510 0.23140 0.23550 0.24250 0.24892 Eigenvalues --- 0.25001 0.25057 0.25215 0.25489 0.26640 Eigenvalues --- 0.28106 0.28921 0.29105 0.29514 0.30051 Eigenvalues --- 0.30551 0.31343 0.32803 0.32863 0.32906 Eigenvalues --- 0.33110 0.33177 0.33214 0.33285 0.33541 Eigenvalues --- 0.33607 0.33631 0.33872 0.34022 0.34046 Eigenvalues --- 0.34137 0.34249 0.34324 0.34420 0.34602 Eigenvalues --- 0.35073 0.35136 0.35161 0.35375 0.35385 Eigenvalues --- 0.35397 0.35464 0.35754 0.36396 0.36443 Eigenvalues --- 0.36608 0.37432 0.41332 0.41844 0.41914 Eigenvalues --- 0.42015 0.42423 0.43668 0.44413 0.45394 Eigenvalues --- 0.45724 0.45993 0.46095 0.46344 0.46486 Eigenvalues --- 0.46561 0.49933 0.52080 0.57259 0.99586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.26195840D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97737 0.61884 -0.68963 -0.30218 0.39559 Iteration 1 RMS(Cart)= 0.01906276 RMS(Int)= 0.00024710 Iteration 2 RMS(Cart)= 0.00039879 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89591 0.00008 -0.00033 0.00004 -0.00029 2.89562 R2 2.90268 -0.00014 0.00011 -0.00011 0.00000 2.90268 R3 2.79141 0.00030 0.00062 0.00000 0.00063 2.79204 R4 2.07792 0.00003 0.00000 -0.00001 0.00000 2.07791 R5 2.64707 0.00006 -0.00004 0.00001 -0.00002 2.64705 R6 2.65296 -0.00011 0.00024 -0.00007 0.00017 2.65313 R7 2.63730 0.00006 0.00016 -0.00003 0.00014 2.63743 R8 2.05539 -0.00001 -0.00001 0.00001 0.00000 2.05539 R9 2.63125 0.00004 -0.00047 0.00013 -0.00034 2.63091 R10 2.05033 -0.00003 0.00001 -0.00003 -0.00002 2.05030 R11 2.63521 0.00002 -0.00027 0.00006 -0.00021 2.63500 R12 3.32544 -0.00009 0.00166 -0.00041 0.00125 3.32669 R13 2.63418 0.00007 0.00003 0.00001 0.00004 2.63423 R14 2.05042 -0.00002 0.00001 -0.00003 -0.00002 2.05040 R15 2.05183 -0.00003 0.00000 0.00001 0.00001 2.05184 R16 2.64807 0.00020 -0.00044 -0.00002 -0.00046 2.64761 R17 2.65028 -0.00017 0.00052 -0.00001 0.00052 2.65079 R18 2.63899 -0.00014 0.00036 0.00003 0.00039 2.63938 R19 2.05135 0.00007 0.00003 -0.00002 0.00002 2.05137 R20 2.63536 0.00017 -0.00041 0.00000 -0.00041 2.63495 R21 2.05416 0.00000 -0.00002 0.00001 -0.00001 2.05415 R22 2.63832 -0.00016 0.00032 0.00006 0.00038 2.63870 R23 2.05473 -0.00034 0.00030 -0.00008 0.00022 2.05495 R24 2.63564 0.00020 -0.00037 -0.00003 -0.00040 2.63524 R25 2.05443 0.00000 -0.00001 0.00001 0.00000 2.05443 R26 2.05027 -0.00003 -0.00002 0.00001 -0.00001 2.05025 R27 2.76423 0.00023 -0.00015 0.00002 -0.00013 2.76409 R28 2.76184 0.00004 0.00031 -0.00002 0.00029 2.76213 R29 2.88874 0.00000 0.00012 0.00007 0.00018 2.88892 R30 2.06919 -0.00004 0.00017 -0.00007 0.00010 2.06929 R31 2.08608 -0.00003 -0.00009 0.00005 -0.00004 2.08604 R32 2.76732 0.00000 -0.00045 0.00006 -0.00038 2.76694 R33 2.06941 -0.00002 -0.00007 0.00004 -0.00003 2.06938 R34 2.09352 0.00009 0.00002 0.00003 0.00005 2.09357 R35 2.76448 0.00001 -0.00022 0.00002 -0.00020 2.76428 R36 2.76308 -0.00004 -0.00013 0.00003 -0.00010 2.76299 R37 2.88892 0.00000 -0.00017 0.00006 -0.00011 2.88881 R38 2.07170 0.00003 -0.00002 0.00002 0.00000 2.07170 R39 2.09308 0.00003 0.00001 0.00003 0.00004 2.09311 R40 2.08835 -0.00006 -0.00004 -0.00002 -0.00006 2.08829 R41 2.07259 0.00002 -0.00003 0.00001 -0.00002 2.07257 R42 2.90193 -0.00003 -0.00009 -0.00005 -0.00014 2.90178 R43 2.07125 0.00008 -0.00005 0.00001 -0.00004 2.07121 R44 2.08928 0.00010 0.00012 0.00004 0.00016 2.08945 R45 2.68928 0.00000 -0.00011 -0.00016 -0.00027 2.68901 R46 2.06690 0.00002 0.00004 -0.00003 0.00001 2.06691 R47 2.07995 -0.00001 0.00011 0.00006 0.00017 2.08012 R48 2.65196 0.00025 0.00026 0.00013 0.00039 2.65235 R49 2.87128 -0.00006 0.00011 -0.00023 -0.00012 2.87116 R50 2.08574 -0.00002 0.00011 0.00045 0.00056 2.08630 R51 2.07961 0.00000 -0.00017 -0.00044 -0.00062 2.07899 R52 2.54162 0.00028 0.00015 0.00010 0.00025 2.54187 R53 2.28969 0.00020 -0.00023 0.00007 -0.00016 2.28953 R54 1.84516 0.00002 -0.00007 0.00001 -0.00006 1.84511 A1 2.00094 -0.00007 0.00031 -0.00007 0.00024 2.00118 A2 1.98694 -0.00016 0.00001 0.00010 0.00011 1.98705 A3 1.84930 0.00008 -0.00034 0.00013 -0.00021 1.84909 A4 1.94343 0.00016 0.00012 -0.00018 -0.00006 1.94336 A5 1.84855 -0.00007 0.00028 -0.00015 0.00013 1.84868 A6 1.81610 0.00008 -0.00046 0.00019 -0.00027 1.81583 A7 2.08921 -0.00003 -0.00012 0.00003 -0.00009 2.08912 A8 2.13701 -0.00003 0.00027 -0.00006 0.00021 2.13723 A9 2.05555 0.00006 -0.00017 0.00005 -0.00012 2.05543 A10 2.12472 -0.00001 0.00013 -0.00003 0.00011 2.12482 A11 2.08521 0.00002 0.00005 0.00000 0.00005 2.08526 A12 2.07324 -0.00001 -0.00019 0.00003 -0.00016 2.07308 A13 2.07666 -0.00012 -0.00022 0.00002 -0.00020 2.07645 A14 2.10831 0.00005 -0.00027 0.00008 -0.00019 2.10813 A15 2.09820 0.00007 0.00049 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-2.66963 D104 -0.57402 -0.00011 -0.00509 -0.00010 -0.00519 -0.57921 D105 1.47777 -0.00011 -0.00590 0.00011 -0.00578 1.47199 D106 1.01838 0.00000 -0.00004 -0.00017 -0.00021 1.01817 D107 -1.13733 0.00000 -0.00008 -0.00010 -0.00018 -1.13750 D108 3.09848 0.00000 -0.00038 -0.00001 -0.00039 3.09808 D109 3.10120 0.00002 -0.00008 -0.00003 -0.00011 3.10109 D110 0.94549 0.00003 -0.00012 0.00004 -0.00008 0.94541 D111 -1.10189 0.00003 -0.00042 0.00013 -0.00029 -1.10218 D112 -1.13153 -0.00002 -0.00013 -0.00014 -0.00027 -1.13180 D113 2.99595 -0.00001 -0.00017 -0.00007 -0.00024 2.99571 D114 0.94856 -0.00001 -0.00047 0.00003 -0.00045 0.94811 D115 -3.05302 -0.00004 -0.00989 0.00138 -0.00851 -3.06153 D116 -1.00528 -0.00002 -0.01021 0.00186 -0.00835 -1.01363 D117 1.06371 0.00000 -0.00992 0.00194 -0.00798 1.05574 D118 1.15340 -0.00008 -0.00960 0.00151 -0.00809 1.14531 D119 -3.08204 -0.00006 -0.00993 0.00199 -0.00793 -3.08997 D120 -1.01305 -0.00003 -0.00964 0.00208 -0.00756 -1.02061 D121 -0.87578 0.00000 -0.00943 0.00157 -0.00787 -0.88365 D122 1.17197 0.00002 -0.00975 0.00205 -0.00771 1.16426 D123 -3.04223 0.00005 -0.00946 0.00213 -0.00734 -3.04956 D124 -1.36627 0.00010 0.00286 0.00555 0.00841 -1.35785 D125 2.81467 0.00001 0.00302 0.00495 0.00797 2.82264 D126 0.78830 -0.00008 0.00292 0.00496 0.00788 0.79618 D127 -3.02608 0.00020 0.00928 0.01270 0.02198 -3.00410 D128 -0.93840 0.00010 0.00833 0.01120 0.01954 -0.91886 D129 1.15869 0.00027 0.00873 0.01255 0.02129 1.17997 D130 0.11453 0.00000 0.00300 0.04221 0.04522 0.15975 D131 -3.04123 0.00000 0.00001 0.03789 0.03791 -3.00332 D132 -2.02332 0.00012 0.00396 0.04408 0.04804 -1.97528 D133 1.10411 0.00012 0.00097 0.03977 0.04073 1.14483 D134 2.28126 -0.00004 0.00311 0.04290 0.04601 2.32727 D135 -0.87450 -0.00005 0.00012 0.03858 0.03870 -0.83580 D136 3.12737 0.00010 -0.00377 -0.00227 -0.00604 3.12133 D137 0.00020 0.00011 -0.00072 0.00211 0.00138 0.00158 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.186148 0.001800 NO RMS Displacement 0.019125 0.001200 NO Predicted change in Energy=-9.973524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266073 -0.843683 0.878597 2 6 0 -2.842673 0.513951 0.463519 3 6 0 -3.137218 1.471443 1.442588 4 6 0 -3.595701 2.746540 1.108203 5 6 0 -3.762982 3.072283 -0.234997 6 6 0 -3.485138 2.142458 -1.236264 7 6 0 -3.029808 0.873868 -0.880578 8 1 0 -2.838332 0.148478 -1.665486 9 1 0 -3.628057 2.406458 -2.278929 10 17 0 -4.342055 4.675239 -0.675735 11 1 0 -3.823470 3.474771 1.879546 12 1 0 -3.014145 1.218051 2.493139 13 6 0 -2.939653 -2.055321 0.217071 14 6 0 -4.277630 -2.014683 -0.196592 15 6 0 -4.902680 -3.151181 -0.714724 16 6 0 -4.200468 -4.350442 -0.828272 17 6 0 -2.869941 -4.405878 -0.408288 18 6 0 -2.248850 -3.271809 0.114000 19 1 0 -1.219063 -3.314402 0.452874 20 1 0 -2.313440 -5.336763 -0.483603 21 1 0 -4.685366 -5.234518 -1.235445 22 1 0 -5.941179 -3.093783 -1.030653 23 1 0 -4.842229 -1.091487 -0.111002 24 7 0 -0.794336 -0.924172 0.776252 25 6 0 -0.224479 -0.702643 -0.552532 26 6 0 1.259641 -1.069325 -0.550166 27 7 0 1.982519 -0.280270 0.449194 28 6 0 1.404396 -0.507949 1.773468 29 6 0 -0.078521 -0.136683 1.778204 30 1 0 -0.173620 0.950699 1.605743 31 1 0 -0.500250 -0.357178 2.766333 32 1 0 1.933286 0.119875 2.500087 33 1 0 1.511758 -1.562578 2.094516 34 6 0 3.427398 -0.500670 0.410283 35 6 0 4.087918 0.338113 -0.693390 36 8 0 5.479222 0.074033 -0.832531 37 6 0 6.283380 0.682040 0.144020 38 6 0 7.764406 0.528663 -0.158410 39 8 0 8.027433 0.023810 -1.377110 40 1 0 9.001142 -0.002509 -1.444429 41 8 0 8.621985 0.859110 0.631055 42 1 0 6.086203 1.766045 0.214195 43 1 0 6.129055 0.268176 1.151613 44 1 0 3.653954 0.097652 -1.668158 45 1 0 3.909554 1.407224 -0.501448 46 1 0 3.839020 -0.206476 1.382556 47 1 0 3.692067 -1.563837 0.261389 48 1 0 1.674899 -0.865958 -1.542830 49 1 0 1.368132 -2.155136 -0.358814 50 1 0 -0.750207 -1.337810 -1.273120 51 1 0 -0.328940 0.346242 -0.880396 52 1 0 -2.464175 -0.939363 1.955949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2126278 0.0670721 0.0545411 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.1163250781 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001236 0.000046 0.001001 Ang= -0.18 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63054651 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156496 -0.000400363 0.000041421 2 6 -0.000408967 0.000046504 0.000197092 3 6 0.000029941 -0.000019687 -0.000040832 4 6 0.000270190 0.000009053 0.000060692 5 6 -0.000051510 0.000022877 0.000241258 6 6 -0.000229551 -0.000010721 0.000081708 7 6 0.000115829 0.000001896 -0.000066421 8 1 0.000088871 0.000008122 -0.000082720 9 1 0.000045514 0.000013685 0.000034288 10 17 0.000003733 -0.000035995 -0.000332345 11 1 -0.000031010 -0.000004216 0.000002571 12 1 0.000000244 0.000021125 0.000005030 13 6 0.000007962 0.000656782 -0.000793348 14 6 0.000050921 -0.000451920 0.000110878 15 6 0.000183688 0.000161566 0.000378676 16 6 -0.000215805 -0.000086477 -0.000596777 17 6 -0.000209216 -0.000465645 0.000024836 18 6 0.000039721 0.000149131 0.000455348 19 1 0.000042947 -0.000063031 -0.000052501 20 1 0.000000752 0.000045330 -0.000000587 21 1 0.000199210 0.000302938 0.000212581 22 1 0.000018542 -0.000025641 -0.000041385 23 1 -0.000052589 0.000077935 0.000097161 24 7 0.000217066 0.000097522 -0.000074273 25 6 -0.000245250 -0.000007333 0.000060265 26 6 0.000073288 0.000035905 0.000216507 27 7 0.000060852 0.000140321 -0.000059698 28 6 -0.000110056 -0.000030399 -0.000016857 29 6 -0.000038319 -0.000011820 0.000037351 30 1 -0.000002715 -0.000021319 -0.000045102 31 1 0.000030843 0.000020141 -0.000034833 32 1 0.000055384 -0.000002533 -0.000045362 33 1 0.000023334 -0.000004283 -0.000025799 34 6 -0.000034800 -0.000195449 0.000165647 35 6 -0.000312650 0.000159410 0.000191169 36 8 0.000163069 -0.000312339 -0.000346377 37 6 0.000153651 0.000132776 0.000057515 38 6 0.000199259 0.000004072 0.000274459 39 8 -0.000331082 -0.000026397 0.000149669 40 1 0.000031948 -0.000030186 -0.000159071 41 8 0.000102856 0.000230838 -0.000138623 42 1 -0.000046445 -0.000107172 -0.000029377 43 1 -0.000038358 0.000011305 -0.000092619 44 1 -0.000026603 0.000069913 0.000060169 45 1 0.000073500 -0.000107933 -0.000021167 46 1 0.000009561 0.000225365 0.000137702 47 1 0.000019350 -0.000049609 -0.000114482 48 1 -0.000037564 -0.000101038 -0.000036261 49 1 -0.000014426 0.000006002 -0.000100273 50 1 0.000010495 0.000070086 0.000082408 51 1 -0.000037534 0.000000404 -0.000018807 52 1 -0.000004566 -0.000149500 -0.000010505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793348 RMS 0.000172513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618897 RMS 0.000105470 Search for a local minimum. Step number 13 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.93D-05 DEPred=-9.97D-06 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.4478D+00 3.4830D-01 Trust test= 1.93D+00 RLast= 1.16D-01 DXMaxT set to 8.61D-01 ITU= 1 1 1 1 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00011 0.00230 0.00292 0.00523 0.00721 Eigenvalues --- 0.00815 0.00994 0.01141 0.01165 0.01235 Eigenvalues --- 0.01397 0.01473 0.01623 0.01860 0.02074 Eigenvalues --- 0.02084 0.02112 0.02119 0.02127 0.02138 Eigenvalues --- 0.02140 0.02149 0.02151 0.02153 0.02156 Eigenvalues --- 0.02159 0.02160 0.02165 0.02205 0.02244 Eigenvalues --- 0.02497 0.02701 0.02903 0.04230 0.04442 Eigenvalues --- 0.04670 0.04826 0.04869 0.04985 0.05425 Eigenvalues --- 0.05519 0.05557 0.05720 0.05756 0.06186 Eigenvalues --- 0.06191 0.06231 0.06849 0.07206 0.07682 Eigenvalues --- 0.07849 0.08895 0.08972 0.09039 0.09064 Eigenvalues --- 0.09138 0.09271 0.09704 0.11532 0.11900 Eigenvalues --- 0.12663 0.12885 0.14065 0.14468 0.14566 Eigenvalues --- 0.15941 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16016 0.16023 0.16031 0.16088 Eigenvalues --- 0.16244 0.16951 0.19657 0.20621 0.20738 Eigenvalues --- 0.21586 0.22002 0.22013 0.22068 0.22266 Eigenvalues --- 0.22741 0.23116 0.23473 0.24034 0.24641 Eigenvalues --- 0.25000 0.25102 0.25349 0.25713 0.26466 Eigenvalues --- 0.28103 0.28730 0.29045 0.29514 0.30270 Eigenvalues --- 0.30814 0.31394 0.32818 0.32863 0.32909 Eigenvalues --- 0.33118 0.33158 0.33199 0.33286 0.33469 Eigenvalues --- 0.33631 0.33684 0.33857 0.34022 0.34046 Eigenvalues --- 0.34096 0.34293 0.34330 0.34414 0.34771 Eigenvalues --- 0.35073 0.35136 0.35161 0.35370 0.35385 Eigenvalues --- 0.35397 0.35469 0.35753 0.36326 0.36465 Eigenvalues --- 0.36616 0.37915 0.39820 0.41849 0.41915 Eigenvalues --- 0.42034 0.42254 0.42712 0.44564 0.45386 Eigenvalues --- 0.45555 0.45996 0.46150 0.46370 0.46485 Eigenvalues --- 0.46598 0.50267 0.52141 0.56355 0.99666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.07306421D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.15527 -1.37751 -4.55789 2.27073 0.50940 Iteration 1 RMS(Cart)= 0.08448565 RMS(Int)= 0.01294728 Iteration 2 RMS(Cart)= 0.02203207 RMS(Int)= 0.00069130 Iteration 3 RMS(Cart)= 0.00098700 RMS(Int)= 0.00001542 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00001537 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89562 0.00012 -0.00062 0.00003 -0.00059 2.89503 R2 2.90268 -0.00016 -0.00069 0.00045 -0.00024 2.90244 R3 2.79204 0.00015 0.00325 -0.00112 0.00214 2.79418 R4 2.07791 0.00003 -0.00002 -0.00002 -0.00004 2.07787 R5 2.64705 0.00007 0.00004 -0.00001 0.00003 2.64708 R6 2.65313 -0.00016 0.00026 -0.00015 0.00011 2.65324 R7 2.63743 0.00003 0.00066 -0.00017 0.00050 2.63793 R8 2.05539 0.00000 0.00000 0.00000 -0.00001 2.05538 R9 2.63091 0.00014 -0.00113 0.00032 -0.00081 2.63011 R10 2.05030 -0.00003 -0.00020 0.00005 -0.00015 2.05016 R11 2.63500 0.00008 -0.00073 0.00024 -0.00048 2.63452 R12 3.32669 -0.00033 0.00429 -0.00115 0.00314 3.32983 R13 2.63423 0.00007 0.00029 -0.00008 0.00020 2.63443 R14 2.05040 -0.00002 -0.00018 0.00004 -0.00014 2.05025 R15 2.05184 -0.00004 -0.00001 -0.00002 -0.00003 2.05181 R16 2.64761 0.00030 -0.00088 0.00038 -0.00050 2.64710 R17 2.65079 -0.00028 0.00103 -0.00034 0.00069 2.65148 R18 2.63938 -0.00022 0.00084 -0.00024 0.00060 2.63998 R19 2.05137 0.00007 0.00026 -0.00004 0.00022 2.05159 R20 2.63495 0.00026 -0.00089 0.00028 -0.00060 2.63435 R21 2.05415 0.00000 -0.00005 0.00002 -0.00003 2.05412 R22 2.63870 -0.00024 0.00081 -0.00031 0.00051 2.63920 R23 2.05495 -0.00042 0.00001 -0.00021 -0.00020 2.05474 R24 2.63524 0.00029 -0.00078 0.00032 -0.00046 2.63478 R25 2.05443 0.00000 0.00000 0.00001 0.00001 2.05444 R26 2.05025 -0.00002 -0.00008 -0.00003 -0.00010 2.05015 R27 2.76409 0.00024 0.00024 -0.00007 0.00017 2.76427 R28 2.76213 -0.00001 0.00129 -0.00046 0.00083 2.76296 R29 2.88892 -0.00001 0.00059 -0.00018 0.00041 2.88933 R30 2.06929 -0.00007 0.00026 -0.00010 0.00016 2.06945 R31 2.08604 -0.00001 -0.00034 0.00014 -0.00019 2.08585 R32 2.76694 0.00006 -0.00155 0.00016 -0.00139 2.76554 R33 2.06938 -0.00002 -0.00005 -0.00002 -0.00007 2.06932 R34 2.09357 0.00009 0.00045 -0.00001 0.00044 2.09400 R35 2.76428 0.00005 -0.00101 0.00033 -0.00068 2.76360 R36 2.76299 -0.00006 -0.00035 -0.00034 -0.00068 2.76231 R37 2.88881 0.00002 -0.00018 0.00000 -0.00017 2.88864 R38 2.07170 0.00003 0.00004 -0.00001 0.00003 2.07172 R39 2.09311 0.00003 0.00023 -0.00002 0.00021 2.09332 R40 2.08829 -0.00005 -0.00038 0.00013 -0.00025 2.08803 R41 2.07257 0.00003 -0.00003 0.00000 -0.00003 2.07253 R42 2.90178 -0.00002 -0.00058 0.00016 -0.00042 2.90136 R43 2.07121 0.00009 0.00002 -0.00002 0.00000 2.07121 R44 2.08945 0.00011 0.00072 0.00006 0.00078 2.09022 R45 2.68901 0.00003 -0.00101 -0.00025 -0.00126 2.68775 R46 2.06691 0.00000 0.00007 -0.00006 0.00000 2.06692 R47 2.08012 -0.00002 0.00053 0.00013 0.00065 2.08077 R48 2.65235 0.00020 0.00132 0.00028 0.00160 2.65396 R49 2.87116 0.00010 0.00000 0.00071 0.00071 2.87187 R50 2.08630 -0.00007 0.00222 0.00081 0.00303 2.08933 R51 2.07899 0.00001 -0.00254 -0.00094 -0.00348 2.07551 R52 2.54187 0.00029 0.00087 0.00063 0.00151 2.54337 R53 2.28953 0.00026 -0.00036 0.00004 -0.00031 2.28921 R54 1.84511 0.00003 -0.00015 0.00002 -0.00014 1.84497 A1 2.00118 -0.00009 -0.00036 0.00031 -0.00005 2.00113 A2 1.98705 -0.00016 -0.00015 -0.00080 -0.00095 1.98610 A3 1.84909 0.00011 0.00002 -0.00005 -0.00003 1.84905 A4 1.94336 0.00015 -0.00002 0.00058 0.00056 1.94392 A5 1.84868 -0.00008 0.00020 0.00047 0.00066 1.84934 A6 1.81583 0.00009 0.00044 -0.00053 -0.00010 1.81573 A7 2.08912 -0.00001 -0.00033 0.00000 -0.00032 2.08880 A8 2.13723 -0.00008 0.00049 -0.00022 0.00027 2.13750 A9 2.05543 0.00009 -0.00011 0.00013 0.00002 2.05546 A10 2.12482 -0.00002 0.00027 -0.00009 0.00018 2.12500 A11 2.08526 0.00002 0.00035 -0.00007 0.00027 2.08553 A12 2.07308 0.00000 -0.00063 0.00017 -0.00046 2.07262 A13 2.07645 -0.00011 -0.00121 0.00022 -0.00099 2.07547 A14 2.10813 0.00007 -0.00045 0.00020 -0.00025 2.10787 A15 2.09860 0.00003 0.00166 -0.00042 0.00124 2.09984 A16 2.10927 0.00011 0.00193 -0.00039 0.00155 2.11082 A17 2.08761 -0.00005 -0.00078 0.00016 -0.00062 2.08700 A18 2.08629 -0.00007 -0.00116 0.00023 -0.00093 2.08536 A19 2.08142 -0.00011 -0.00103 0.00019 -0.00084 2.08058 A20 2.09618 0.00000 0.00113 -0.00032 0.00081 2.09698 A21 2.10558 0.00011 -0.00010 0.00014 0.00003 2.10561 A22 2.11895 0.00004 0.00012 -0.00005 0.00007 2.11902 A23 2.09127 -0.00014 0.00001 -0.00011 -0.00010 2.09117 A24 2.07275 0.00010 -0.00011 0.00015 0.00004 2.07278 A25 2.12123 -0.00062 -0.00061 -0.00033 -0.00094 2.12029 A26 2.09412 0.00059 0.00101 0.00039 0.00141 2.09553 A27 2.06435 0.00003 -0.00044 -0.00003 -0.00047 2.06388 A28 2.10982 -0.00001 0.00052 -0.00002 0.00050 2.11032 A29 2.09218 -0.00004 0.00087 -0.00026 0.00061 2.09279 A30 2.08117 0.00005 -0.00139 0.00029 -0.00110 2.08007 A31 2.09981 -0.00001 -0.00019 0.00004 -0.00015 2.09966 A32 2.08564 0.00004 -0.00082 0.00020 -0.00061 2.08503 A33 2.09773 -0.00003 0.00101 -0.00024 0.00077 2.09849 A34 2.08234 -0.00001 -0.00014 -0.00003 -0.00018 2.08217 A35 2.10038 -0.00002 0.00076 -0.00012 0.00064 2.10102 A36 2.10046 0.00002 -0.00063 0.00016 -0.00046 2.09999 A37 2.09990 0.00003 0.00025 0.00002 0.00027 2.10016 A38 2.09545 0.00003 -0.00070 0.00015 -0.00055 2.09490 A39 2.08783 -0.00006 0.00045 -0.00017 0.00028 2.08811 A40 2.10999 -0.00003 -0.00002 0.00004 0.00002 2.11001 A41 2.06977 0.00006 -0.00049 0.00013 -0.00035 2.06942 A42 2.10342 -0.00003 0.00050 -0.00017 0.00033 2.10375 A43 2.02947 -0.00012 -0.00119 -0.00026 -0.00145 2.02801 A44 1.99434 0.00010 -0.00080 -0.00040 -0.00120 1.99313 A45 1.92873 0.00001 0.00024 -0.00021 0.00003 1.92876 A46 1.91823 -0.00008 0.00082 -0.00032 0.00050 1.91874 A47 1.89960 0.00003 -0.00039 0.00025 -0.00014 1.89946 A48 1.95720 0.00006 0.00068 -0.00003 0.00065 1.95784 A49 1.90496 0.00002 -0.00131 0.00020 -0.00112 1.90385 A50 1.89677 0.00001 0.00013 0.00006 0.00019 1.89696 A51 1.88627 -0.00004 0.00000 -0.00015 -0.00015 1.88612 A52 1.92953 0.00006 0.00085 -0.00036 0.00048 1.93001 A53 1.89884 -0.00006 -0.00199 0.00041 -0.00158 1.89726 A54 1.90754 0.00000 -0.00047 0.00045 -0.00002 1.90753 A55 1.90859 0.00005 0.00114 -0.00028 0.00086 1.90946 A56 1.94114 -0.00004 0.00076 -0.00022 0.00054 1.94168 A57 1.87701 -0.00002 -0.00039 0.00003 -0.00036 1.87665 A58 1.91654 -0.00004 0.00062 -0.00034 0.00028 1.91682 A59 1.96978 0.00008 0.00295 -0.00109 0.00188 1.97167 A60 1.97272 -0.00008 -0.00129 0.00035 -0.00093 1.97179 A61 1.92665 0.00003 0.00095 -0.00026 0.00068 1.92733 A62 1.89677 0.00000 0.00031 0.00006 0.00037 1.89714 A63 1.95228 0.00001 -0.00004 0.00017 0.00012 1.95240 A64 1.90377 0.00000 0.00013 -0.00011 0.00003 1.90379 A65 1.90114 -0.00002 -0.00064 0.00009 -0.00055 1.90059 A66 1.88221 -0.00002 -0.00074 0.00006 -0.00068 1.88153 A67 1.91994 0.00000 -0.00024 -0.00001 -0.00025 1.91969 A68 1.96169 0.00001 -0.00007 0.00000 -0.00007 1.96162 A69 1.89755 0.00001 -0.00056 0.00014 -0.00042 1.89713 A70 1.89861 -0.00001 0.00058 -0.00007 0.00051 1.89912 A71 1.90390 -0.00001 -0.00024 0.00003 -0.00021 1.90369 A72 1.88109 0.00001 0.00053 -0.00009 0.00043 1.88152 A73 1.94107 0.00039 0.00203 -0.00047 0.00156 1.94263 A74 1.88290 -0.00001 -0.00062 0.00011 -0.00052 1.88238 A75 1.96609 -0.00015 -0.00010 -0.00016 -0.00025 1.96584 A76 1.90648 -0.00028 -0.00170 -0.00032 -0.00202 1.90446 A77 1.90232 -0.00006 0.00118 0.00029 0.00148 1.90379 A78 1.86257 0.00009 -0.00103 0.00058 -0.00045 1.86212 A79 1.97087 -0.00032 0.00222 0.00083 0.00305 1.97392 A80 1.92815 0.00020 0.00099 0.00058 0.00157 1.92971 A81 1.91294 -0.00008 -0.00310 0.00031 -0.00278 1.91016 A82 1.83381 0.00005 -0.00088 -0.00066 -0.00155 1.83226 A83 1.93450 0.00021 -0.00082 -0.00093 -0.00174 1.93276 A84 1.88036 -0.00003 0.00174 -0.00020 0.00155 1.88191 A85 1.99519 0.00028 0.00183 0.00152 0.00335 1.99854 A86 1.95656 -0.00012 -0.00445 -0.00161 -0.00607 1.95049 A87 1.94683 -0.00001 -0.00494 -0.00192 -0.00689 1.93993 A88 1.97566 0.00000 0.00387 0.00091 0.00480 1.98046 A89 1.86070 0.00005 -0.00144 0.00010 -0.00139 1.85932 A90 1.85570 0.00005 0.00283 0.00116 0.00401 1.85971 A91 1.86095 0.00003 0.00454 0.00158 0.00612 1.86707 A92 1.99199 -0.00021 -0.00540 -0.00164 -0.00715 1.98484 A93 2.13263 0.00023 0.00462 0.00242 0.00692 2.13955 A94 2.15836 -0.00002 -0.00007 -0.00098 -0.00116 2.15720 A95 1.84169 -0.00002 0.00097 0.00033 0.00131 1.84300 D1 2.32634 -0.00003 0.00114 0.00152 0.00267 2.32901 D2 -0.87353 -0.00003 0.00231 -0.00018 0.00213 -0.87140 D3 -1.69040 -0.00004 0.00063 0.00189 0.00252 -1.68788 D4 1.39292 -0.00004 0.00179 0.00018 0.00198 1.39490 D5 0.29427 0.00005 0.00109 0.00081 0.00190 0.29617 D6 -2.90560 0.00005 0.00225 -0.00089 0.00136 -2.90424 D7 -0.49046 -0.00009 -0.00628 0.00085 -0.00543 -0.49589 D8 2.74237 -0.00008 -0.00577 0.00038 -0.00539 2.73697 D9 -2.77823 0.00008 -0.00572 0.00117 -0.00455 -2.78278 D10 0.45460 0.00008 -0.00521 0.00069 -0.00452 0.45008 D11 1.54184 -0.00006 -0.00633 0.00127 -0.00506 1.53678 D12 -1.50852 -0.00005 -0.00582 0.00079 -0.00503 -1.51354 D13 -1.04345 0.00010 0.00339 -0.00089 0.00250 -1.04095 D14 1.23652 0.00010 0.00173 -0.00190 -0.00017 1.23635 D15 1.25156 -0.00003 0.00273 -0.00064 0.00209 1.25365 D16 -2.75165 -0.00002 0.00106 -0.00164 -0.00058 -2.75223 D17 -3.04787 0.00000 0.00319 -0.00013 0.00305 -3.04481 D18 -0.76789 0.00000 0.00152 -0.00113 0.00039 -0.76751 D19 3.08056 0.00001 -0.00014 0.00001 -0.00013 3.08043 D20 -0.06883 0.00001 -0.00095 0.00011 -0.00084 -0.06968 D21 -0.00546 0.00001 -0.00127 0.00165 0.00038 -0.00508 D22 3.12833 0.00001 -0.00208 0.00174 -0.00034 3.12799 D23 -3.07751 0.00000 -0.00002 0.00018 0.00016 -3.07735 D24 0.08696 -0.00001 -0.00095 0.00057 -0.00039 0.08657 D25 0.00688 -0.00001 0.00111 -0.00150 -0.00038 0.00650 D26 -3.11184 -0.00001 0.00018 -0.00111 -0.00093 -3.11277 D27 -0.00054 -0.00001 0.00054 -0.00077 -0.00023 -0.00078 D28 3.13671 0.00000 0.00044 -0.00039 0.00004 3.13675 D29 -3.13439 -0.00001 0.00134 -0.00086 0.00048 -3.13391 D30 0.00286 -0.00001 0.00124 -0.00048 0.00075 0.00361 D31 0.00539 0.00000 0.00040 -0.00031 0.00009 0.00548 D32 3.14043 0.00000 -0.00025 0.00064 0.00040 3.14082 D33 -3.13188 0.00000 0.00051 -0.00069 -0.00018 -3.13206 D34 0.00316 0.00000 -0.00014 0.00026 0.00012 0.00328 D35 -0.00402 0.00001 -0.00055 0.00046 -0.00010 -0.00411 D36 3.13229 0.00001 -0.00079 0.00071 -0.00009 3.13220 D37 -3.13906 0.00001 0.00009 -0.00050 -0.00040 -3.13946 D38 -0.00275 0.00001 -0.00015 -0.00024 -0.00039 -0.00315 D39 -0.00228 0.00000 -0.00023 0.00048 0.00025 -0.00203 D40 3.11668 0.00000 0.00069 0.00009 0.00078 3.11746 D41 -3.13855 0.00000 0.00001 0.00022 0.00023 -3.13832 D42 -0.01959 0.00000 0.00093 -0.00016 0.00077 -0.01882 D43 -3.06639 -0.00002 -0.00085 0.00019 -0.00065 -3.06704 D44 0.06993 0.00003 -0.00087 0.00052 -0.00035 0.06957 D45 -0.01453 0.00001 -0.00127 0.00069 -0.00059 -0.01511 D46 3.12179 0.00006 -0.00130 0.00101 -0.00029 3.12150 D47 3.07253 -0.00003 0.00053 -0.00011 0.00043 3.07296 D48 -0.06550 0.00000 0.00090 0.00013 0.00103 -0.06447 D49 0.01923 0.00000 0.00104 -0.00055 0.00049 0.01972 D50 -3.11880 0.00004 0.00141 -0.00031 0.00109 -3.11771 D51 0.00042 -0.00001 0.00051 -0.00027 0.00024 0.00066 D52 -3.13952 -0.00001 0.00090 -0.00034 0.00055 -3.13897 D53 -3.13593 -0.00006 0.00053 -0.00059 -0.00006 -3.13599 D54 0.00731 -0.00005 0.00091 -0.00066 0.00025 0.00756 D55 0.00930 0.00000 0.00051 -0.00029 0.00022 0.00952 D56 -3.13714 0.00001 0.00013 0.00006 0.00019 -3.13695 D57 -3.13395 0.00000 0.00012 -0.00022 -0.00010 -3.13405 D58 0.00279 0.00001 -0.00026 0.00013 -0.00013 0.00267 D59 -0.00463 0.00001 -0.00073 0.00042 -0.00031 -0.00495 D60 3.13275 0.00000 -0.00076 0.00028 -0.00049 3.13226 D61 -3.14138 0.00000 -0.00036 0.00007 -0.00029 3.14152 D62 -0.00400 -0.00001 -0.00039 -0.00007 -0.00046 -0.00446 D63 -0.00986 -0.00001 -0.00006 0.00000 -0.00005 -0.00991 D64 3.12810 -0.00005 -0.00043 -0.00024 -0.00067 3.12744 D65 3.13593 0.00000 -0.00002 0.00015 0.00012 3.13606 D66 -0.00929 -0.00004 -0.00039 -0.00010 -0.00049 -0.00979 D67 -2.96021 0.00004 -0.00417 -0.00017 -0.00434 -2.96455 D68 -0.87489 0.00003 -0.00552 0.00003 -0.00549 -0.88037 D69 1.21114 0.00004 -0.00536 0.00000 -0.00536 1.20578 D70 1.01246 -0.00001 -0.00211 0.00088 -0.00123 1.01123 D71 3.09778 -0.00001 -0.00346 0.00109 -0.00237 3.09541 D72 -1.09938 -0.00001 -0.00330 0.00105 -0.00225 -1.10162 D73 2.93907 0.00006 0.00366 0.00045 0.00412 2.94319 D74 -1.22573 0.00005 0.00419 0.00036 0.00455 -1.22118 D75 0.85528 0.00007 0.00443 0.00034 0.00477 0.86005 D76 -1.01574 -0.00001 0.00143 -0.00051 0.00092 -1.01482 D77 1.10264 -0.00001 0.00196 -0.00060 0.00136 1.10400 D78 -3.09954 0.00001 0.00220 -0.00062 0.00158 -3.09796 D79 -1.01352 0.00000 0.00220 -0.00108 0.00112 -1.01240 D80 -3.10963 -0.00006 0.00154 -0.00078 0.00076 -3.10887 D81 1.12868 -0.00001 0.00340 -0.00129 0.00210 1.13078 D82 -3.09556 -0.00001 0.00299 -0.00132 0.00167 -3.09389 D83 1.09151 -0.00007 0.00233 -0.00101 0.00131 1.09282 D84 -0.95337 -0.00001 0.00419 -0.00153 0.00265 -0.95072 D85 1.13426 0.00002 0.00366 -0.00128 0.00237 1.13663 D86 -0.96185 -0.00003 0.00299 -0.00098 0.00201 -0.95984 D87 -3.00673 0.00002 0.00485 -0.00150 0.00335 -3.00338 D88 1.01616 0.00003 -0.00176 0.00084 -0.00093 1.01523 D89 -3.04884 -0.00005 -0.00068 0.00019 -0.00049 -3.04933 D90 3.10641 0.00002 -0.00297 0.00094 -0.00204 3.10438 D91 -0.95859 -0.00005 -0.00189 0.00029 -0.00160 -0.96019 D92 -1.10632 0.00001 -0.00226 0.00066 -0.00160 -1.10793 D93 1.11186 -0.00006 -0.00119 0.00001 -0.00117 1.11069 D94 -1.01674 0.00002 0.00038 -0.00033 0.00005 -1.01669 D95 -3.10390 0.00000 -0.00054 -0.00008 -0.00062 -3.10452 D96 1.10318 0.00002 0.00020 -0.00029 -0.00009 1.10309 D97 3.04990 0.00000 -0.00310 0.00112 -0.00196 3.04794 D98 0.96275 -0.00002 -0.00402 0.00138 -0.00264 0.96012 D99 -1.11336 0.00000 -0.00328 0.00116 -0.00211 -1.11547 D100 1.42545 0.00003 -0.01441 0.00206 -0.01235 1.41311 D101 -2.76732 -0.00008 -0.01569 0.00146 -0.01423 -2.78155 D102 -0.71612 -0.00007 -0.01742 0.00215 -0.01526 -0.73138 D103 -2.66963 -0.00001 -0.01217 0.00099 -0.01118 -2.68081 D104 -0.57921 -0.00013 -0.01345 0.00039 -0.01307 -0.59228 D105 1.47199 -0.00011 -0.01518 0.00108 -0.01410 1.45789 D106 1.01817 0.00002 -0.00044 0.00024 -0.00020 1.01796 D107 -1.13750 0.00001 -0.00058 0.00029 -0.00030 -1.13780 D108 3.09808 0.00001 -0.00141 0.00042 -0.00099 3.09709 D109 3.10109 0.00004 0.00059 0.00009 0.00068 3.10176 D110 0.94541 0.00003 0.00045 0.00013 0.00058 0.94600 D111 -1.10218 0.00004 -0.00038 0.00027 -0.00011 -1.10229 D112 -1.13180 0.00000 -0.00058 0.00015 -0.00043 -1.13224 D113 2.99571 -0.00001 -0.00072 0.00019 -0.00053 2.99518 D114 0.94811 0.00000 -0.00155 0.00033 -0.00122 0.94689 D115 -3.06153 0.00001 -0.02000 0.01102 -0.00898 -3.07051 D116 -1.01363 0.00000 -0.01905 0.01111 -0.00794 -1.02156 D117 1.05574 0.00003 -0.01822 0.01141 -0.00680 1.04893 D118 1.14531 -0.00004 -0.01937 0.01137 -0.00800 1.13731 D119 -3.08997 -0.00005 -0.01842 0.01146 -0.00696 -3.09693 D120 -1.02061 -0.00002 -0.01758 0.01176 -0.00583 -1.02643 D121 -0.88365 0.00004 -0.01786 0.01070 -0.00717 -0.89082 D122 1.16426 0.00003 -0.01691 0.01079 -0.00612 1.15814 D123 -3.04956 0.00006 -0.01608 0.01109 -0.00499 -3.05455 D124 -1.35785 0.00010 0.03200 0.00921 0.04121 -1.31665 D125 2.82264 0.00000 0.03012 0.00847 0.03859 2.86123 D126 0.79618 -0.00009 0.02896 0.00951 0.03847 0.83466 D127 -3.00410 0.00017 0.08040 0.02996 0.11033 -2.89378 D128 -0.91886 0.00015 0.07211 0.02766 0.09980 -0.81906 D129 1.17997 0.00019 0.07714 0.02896 0.10611 1.28608 D130 0.15975 -0.00001 0.19211 0.08748 0.27963 0.43938 D131 -3.00332 0.00007 0.16508 0.07738 0.24245 -2.76087 D132 -1.97528 0.00003 0.20191 0.09077 0.29271 -1.68257 D133 1.14483 0.00011 0.17489 0.08068 0.25553 1.40037 D134 2.32727 -0.00005 0.19612 0.08841 0.28455 2.61182 D135 -0.83580 0.00003 0.16910 0.07831 0.24738 -0.58843 D136 3.12133 0.00019 -0.01833 -0.00456 -0.02280 3.09854 D137 0.00158 0.00010 0.00914 0.00565 0.01470 0.01628 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 1.030333 0.001800 NO RMS Displacement 0.101010 0.001200 NO Predicted change in Energy=-3.105834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282002 -0.843373 0.870497 2 6 0 -2.830806 0.528874 0.467107 3 6 0 -3.108441 1.482521 1.454856 4 6 0 -3.541013 2.769910 1.132149 5 6 0 -3.698334 3.110804 -0.208049 6 6 0 -3.436937 2.186305 -1.218280 7 6 0 -3.007496 0.905514 -0.873878 8 1 0 -2.827859 0.184271 -1.665355 9 1 0 -3.572232 2.463099 -2.258563 10 17 0 -4.244594 4.730720 -0.635086 11 1 0 -3.755806 3.494669 1.910345 12 1 0 -2.993357 1.216682 2.503230 13 6 0 -2.975383 -2.035002 0.193556 14 6 0 -4.312201 -1.965624 -0.219127 15 6 0 -4.957511 -3.083851 -0.752798 16 6 0 -4.276751 -4.293399 -0.882777 17 6 0 -2.947292 -4.377929 -0.463368 18 6 0 -2.306278 -3.262491 0.074101 19 1 0 -1.277765 -3.327868 0.413037 20 1 0 -2.407798 -5.317691 -0.551201 21 1 0 -4.776470 -5.163361 -1.301963 22 1 0 -5.994702 -3.002918 -1.067816 23 1 0 -4.861282 -1.034184 -0.121303 24 7 0 -0.810428 -0.949529 0.772983 25 6 0 -0.232869 -0.721120 -0.551404 26 6 0 1.246212 -1.108487 -0.548988 27 7 0 1.976912 -0.342771 0.461696 28 6 0 1.391336 -0.577457 1.781066 29 6 0 -0.085897 -0.184552 1.786687 30 1 0 -0.165137 0.905983 1.627488 31 1 0 -0.513425 -0.411715 2.770785 32 1 0 1.927352 0.033107 2.517132 33 1 0 1.481807 -1.637407 2.089945 34 6 0 3.418538 -0.581915 0.426559 35 6 0 4.094813 0.247037 -0.674688 36 8 0 5.484838 -0.025127 -0.803828 37 6 0 6.284727 0.537381 0.204209 38 6 0 7.758398 0.511941 -0.166224 39 8 0 7.982833 0.485656 -1.493014 40 1 0 8.953388 0.511881 -1.595625 41 8 0 8.640436 0.575080 0.661732 42 1 0 6.022027 1.597360 0.376955 43 1 0 6.196121 0.023427 1.170795 44 1 0 3.667778 0.007636 -1.652774 45 1 0 3.923175 1.317998 -0.484955 46 1 0 3.831198 -0.291033 1.399389 47 1 0 3.669554 -1.649317 0.281307 48 1 0 1.665870 -0.898371 -1.538351 49 1 0 1.338946 -2.198394 -0.371833 50 1 0 -0.764299 -1.341693 -1.280602 51 1 0 -0.322065 0.332277 -0.868795 52 1 0 -2.486044 -0.945978 1.946079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2114027 0.0672290 0.0546545 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.1295429639 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.008676 -0.000054 0.004178 Ang= -1.10 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63051966 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097820 0.000025154 -0.000266225 2 6 -0.000357179 0.000051869 0.000325321 3 6 0.000090794 -0.000082132 0.000144972 4 6 0.000309346 -0.000011875 -0.000453251 5 6 -0.000176313 0.000152248 0.001354494 6 6 -0.000176866 -0.000048664 -0.000274527 7 6 0.000102874 -0.000010561 -0.000042068 8 1 0.000072780 -0.000025393 -0.000081691 9 1 0.000052001 0.000029158 0.000080672 10 17 0.000034082 -0.000107172 -0.000876128 11 1 -0.000055482 -0.000009213 0.000077095 12 1 -0.000016047 0.000035975 -0.000028816 13 6 -0.000026385 0.000665191 -0.000999335 14 6 -0.000114423 -0.000757676 0.000210634 15 6 0.000329725 0.000342352 0.000624076 16 6 -0.000200103 0.000113848 -0.000830199 17 6 -0.000307519 -0.000694467 0.000022506 18 6 0.000268268 0.000298658 0.000786485 19 1 0.000021215 -0.000012956 -0.000111861 20 1 0.000013160 0.000090595 0.000001316 21 1 0.000169387 0.000229798 0.000212463 22 1 0.000005623 -0.000056866 -0.000086487 23 1 -0.000053187 0.000132491 0.000050940 24 7 0.000309052 -0.000227948 0.000222987 25 6 -0.000260127 0.000009158 -0.000182110 26 6 -0.000237214 -0.000274324 0.000090557 27 7 0.000195728 0.000413222 0.000261894 28 6 0.000106134 -0.000139321 -0.000161461 29 6 -0.000263347 -0.000163637 -0.000057426 30 1 0.000011027 0.000003521 -0.000007101 31 1 0.000056776 0.000033249 0.000002695 32 1 0.000031188 0.000010482 -0.000007680 33 1 -0.000014329 0.000033504 -0.000007372 34 6 -0.000126849 -0.000246460 -0.000229192 35 6 -0.000223697 -0.000035895 0.000297989 36 8 0.000090660 -0.000155319 -0.000465935 37 6 0.000156590 0.000207038 0.000587689 38 6 0.000940010 0.000402500 0.001106544 39 8 -0.000503655 -0.000330280 -0.000162729 40 1 -0.000027587 -0.000082043 -0.000194217 41 8 -0.000158988 0.000204411 -0.000498334 42 1 -0.000123805 -0.000004190 -0.000295035 43 1 -0.000129071 -0.000251582 -0.000316335 44 1 0.000030758 0.000096992 0.000146421 45 1 -0.000024377 -0.000054328 -0.000071382 46 1 0.000044754 0.000203171 0.000161451 47 1 -0.000014437 0.000013002 -0.000042067 48 1 -0.000018761 -0.000021239 -0.000080376 49 1 0.000034928 0.000048150 -0.000035076 50 1 0.000046127 0.000061439 0.000146798 51 1 0.000007612 0.000049592 0.000005034 52 1 -0.000018670 -0.000153230 -0.000056616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354494 RMS 0.000296809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881857 RMS 0.000158192 Search for a local minimum. Step number 14 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= 2.69D-05 DEPred=-3.11D-05 R=-8.65D-01 Trust test=-8.65D-01 RLast= 6.86D-01 DXMaxT set to 4.30D-01 ITU= -1 1 1 1 1 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00153 0.00284 0.00436 0.00717 Eigenvalues --- 0.00811 0.00991 0.01129 0.01169 0.01221 Eigenvalues --- 0.01381 0.01474 0.01623 0.01858 0.02074 Eigenvalues --- 0.02084 0.02111 0.02116 0.02127 0.02138 Eigenvalues --- 0.02140 0.02149 0.02151 0.02153 0.02156 Eigenvalues --- 0.02158 0.02160 0.02164 0.02201 0.02244 Eigenvalues --- 0.02494 0.02636 0.02899 0.04206 0.04441 Eigenvalues --- 0.04675 0.04807 0.04928 0.05071 0.05424 Eigenvalues --- 0.05515 0.05551 0.05715 0.05756 0.06185 Eigenvalues --- 0.06213 0.06244 0.06830 0.07196 0.07632 Eigenvalues --- 0.07853 0.08894 0.08974 0.09041 0.09070 Eigenvalues --- 0.09141 0.09265 0.09700 0.11487 0.11917 Eigenvalues --- 0.12665 0.12868 0.14008 0.14458 0.14567 Eigenvalues --- 0.15908 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16023 0.16033 0.16090 Eigenvalues --- 0.16172 0.16952 0.19597 0.20318 0.20646 Eigenvalues --- 0.21049 0.22001 0.22012 0.22038 0.22154 Eigenvalues --- 0.22748 0.23108 0.23281 0.23879 0.24401 Eigenvalues --- 0.25001 0.25097 0.25372 0.25625 0.26570 Eigenvalues --- 0.28103 0.28740 0.29045 0.29514 0.30129 Eigenvalues --- 0.30761 0.31475 0.32807 0.32863 0.32890 Eigenvalues --- 0.33085 0.33153 0.33201 0.33290 0.33375 Eigenvalues --- 0.33631 0.33693 0.33812 0.34021 0.34046 Eigenvalues --- 0.34081 0.34280 0.34324 0.34413 0.34670 Eigenvalues --- 0.35073 0.35136 0.35161 0.35370 0.35385 Eigenvalues --- 0.35396 0.35469 0.35737 0.36327 0.36465 Eigenvalues --- 0.36616 0.37804 0.38606 0.41849 0.41914 Eigenvalues --- 0.41983 0.42169 0.42623 0.44531 0.45227 Eigenvalues --- 0.45546 0.45984 0.46153 0.46362 0.46482 Eigenvalues --- 0.46606 0.47814 0.52078 0.55745 0.99238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.95501305D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34046 0.88314 -1.46022 0.71641 0.52022 Iteration 1 RMS(Cart)= 0.09270092 RMS(Int)= 0.02703047 Iteration 2 RMS(Cart)= 0.04387488 RMS(Int)= 0.00306854 Iteration 3 RMS(Cart)= 0.00418652 RMS(Int)= 0.00002422 Iteration 4 RMS(Cart)= 0.00002781 RMS(Int)= 0.00001791 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89503 0.00024 0.00153 -0.00023 0.00130 2.89633 R2 2.90244 -0.00026 -0.00062 0.00010 -0.00052 2.90193 R3 2.79418 -0.00026 -0.00151 0.00007 -0.00144 2.79274 R4 2.07787 0.00003 0.00005 -0.00001 0.00004 2.07791 R5 2.64708 0.00007 0.00021 -0.00004 0.00016 2.64724 R6 2.65324 -0.00019 -0.00082 0.00012 -0.00070 2.65254 R7 2.63793 -0.00010 -0.00045 0.00000 -0.00045 2.63748 R8 2.05538 0.00000 -0.00001 -0.00001 -0.00002 2.05536 R9 2.63011 0.00035 0.00139 -0.00018 0.00121 2.63132 R10 2.05016 -0.00001 0.00001 0.00003 0.00005 2.05020 R11 2.63452 0.00020 0.00083 -0.00011 0.00072 2.63524 R12 3.32983 -0.00088 -0.00507 0.00069 -0.00438 3.32545 R13 2.63443 0.00002 -0.00003 -0.00006 -0.00009 2.63434 R14 2.05025 -0.00001 0.00002 0.00003 0.00005 2.05030 R15 2.05181 -0.00002 -0.00011 0.00006 -0.00005 2.05176 R16 2.64710 0.00044 0.00213 -0.00009 0.00204 2.64914 R17 2.65148 -0.00053 -0.00233 0.00004 -0.00229 2.64919 R18 2.63998 -0.00039 -0.00176 0.00004 -0.00172 2.63826 R19 2.05159 0.00002 0.00004 -0.00004 0.00000 2.05159 R20 2.63435 0.00045 0.00191 -0.00009 0.00181 2.63616 R21 2.05412 0.00000 0.00004 0.00000 0.00004 2.05416 R22 2.63920 -0.00037 -0.00169 0.00004 -0.00165 2.63755 R23 2.05474 -0.00035 -0.00142 0.00046 -0.00096 2.05378 R24 2.63478 0.00039 0.00181 -0.00007 0.00174 2.63652 R25 2.05444 0.00000 0.00002 -0.00001 0.00001 2.05445 R26 2.05015 0.00005 0.00006 0.00001 0.00007 2.05022 R27 2.76427 0.00024 0.00095 -0.00026 0.00069 2.76495 R28 2.76296 -0.00014 -0.00106 0.00012 -0.00094 2.76202 R29 2.88933 -0.00005 -0.00053 0.00001 -0.00053 2.88880 R30 2.06945 -0.00010 -0.00054 0.00013 -0.00041 2.06904 R31 2.08585 0.00002 0.00010 -0.00003 0.00008 2.08592 R32 2.76554 0.00028 0.00187 0.00009 0.00196 2.76750 R33 2.06932 -0.00001 -0.00011 -0.00007 -0.00019 2.06913 R34 2.09400 0.00002 0.00007 -0.00008 -0.00002 2.09398 R35 2.76360 0.00016 0.00124 -0.00005 0.00118 2.76478 R36 2.76231 -0.00002 -0.00013 -0.00012 -0.00025 2.76205 R37 2.88864 0.00003 0.00019 -0.00003 0.00016 2.88880 R38 2.07172 0.00003 0.00016 -0.00002 0.00014 2.07187 R39 2.09332 0.00000 -0.00003 -0.00003 -0.00006 2.09326 R40 2.08803 -0.00001 0.00006 0.00005 0.00011 2.08814 R41 2.07253 0.00003 0.00015 -0.00003 0.00012 2.07266 R42 2.90136 0.00002 0.00037 -0.00018 0.00020 2.90156 R43 2.07121 0.00011 0.00055 0.00003 0.00058 2.07179 R44 2.09022 0.00004 0.00002 0.00009 0.00011 2.09033 R45 2.68775 0.00008 0.00150 -0.00006 0.00144 2.68919 R46 2.06692 -0.00005 -0.00008 -0.00004 -0.00012 2.06679 R47 2.08077 -0.00009 -0.00080 -0.00002 -0.00082 2.07995 R48 2.65396 0.00021 -0.00012 0.00017 0.00006 2.65401 R49 2.87187 0.00001 -0.00099 0.00072 -0.00027 2.87160 R50 2.08933 -0.00032 -0.00483 -0.00030 -0.00513 2.08420 R51 2.07551 0.00016 0.00490 -0.00007 0.00483 2.08034 R52 2.54337 0.00040 -0.00022 0.00023 0.00001 2.54338 R53 2.28921 0.00023 0.00061 -0.00028 0.00033 2.28955 R54 1.84497 0.00000 0.00025 -0.00012 0.00014 1.84511 A1 2.00113 -0.00004 -0.00116 0.00004 -0.00112 2.00001 A2 1.98610 0.00008 -0.00018 0.00013 -0.00006 1.98604 A3 1.84905 0.00005 0.00107 -0.00027 0.00080 1.84985 A4 1.94392 -0.00012 0.00010 -0.00016 -0.00006 1.94386 A5 1.84934 -0.00004 -0.00124 0.00044 -0.00080 1.84854 A6 1.81573 0.00008 0.00170 -0.00018 0.00152 1.81725 A7 2.08880 0.00000 0.00000 0.00006 0.00006 2.08885 A8 2.13750 -0.00009 -0.00053 0.00000 -0.00053 2.13697 A9 2.05546 0.00009 0.00056 -0.00006 0.00051 2.05596 A10 2.12500 -0.00002 -0.00037 -0.00002 -0.00039 2.12461 A11 2.08553 -0.00002 -0.00019 0.00003 -0.00016 2.08537 A12 2.07262 0.00004 0.00057 -0.00001 0.00056 2.07318 A13 2.07547 0.00002 0.00044 0.00011 0.00055 2.07602 A14 2.10787 0.00009 0.00091 -0.00014 0.00076 2.10864 A15 2.09984 -0.00011 -0.00135 0.00004 -0.00131 2.09852 A16 2.11082 -0.00014 -0.00087 -0.00009 -0.00096 2.10985 A17 2.08700 0.00006 0.00031 0.00003 0.00034 2.08734 A18 2.08536 0.00008 0.00056 0.00006 0.00062 2.08597 A19 2.08058 0.00001 0.00022 0.00012 0.00034 2.08092 A20 2.09698 -0.00011 -0.00125 0.00012 -0.00113 2.09585 A21 2.10561 0.00010 0.00103 -0.00023 0.00080 2.10641 A22 2.11902 0.00003 0.00002 -0.00006 -0.00003 2.11899 A23 2.09117 -0.00013 -0.00128 0.00025 -0.00102 2.09015 A24 2.07278 0.00009 0.00124 -0.00019 0.00105 2.07383 A25 2.12029 -0.00040 -0.00389 0.00047 -0.00342 2.11687 A26 2.09553 0.00027 0.00319 -0.00037 0.00282 2.09835 A27 2.06388 0.00013 0.00067 -0.00009 0.00058 2.06446 A28 2.11032 -0.00010 -0.00056 0.00007 -0.00048 2.10983 A29 2.09279 -0.00005 -0.00124 0.00000 -0.00123 2.09156 A30 2.08007 0.00015 0.00180 -0.00008 0.00172 2.08179 A31 2.09966 0.00001 0.00007 -0.00002 0.00005 2.09971 A32 2.08503 0.00008 0.00121 -0.00001 0.00120 2.08623 A33 2.09849 -0.00009 -0.00128 0.00003 -0.00125 2.09724 A34 2.08217 0.00000 0.00007 -0.00001 0.00006 2.08223 A35 2.10102 -0.00007 -0.00093 0.00001 -0.00092 2.10010 A36 2.09999 0.00006 0.00087 -0.00001 0.00086 2.10085 A37 2.10016 0.00000 0.00003 -0.00001 0.00002 2.10018 A38 2.09490 0.00009 0.00103 -0.00002 0.00101 2.09591 A39 2.08811 -0.00009 -0.00106 0.00004 -0.00102 2.08709 A40 2.11001 -0.00004 -0.00028 0.00006 -0.00022 2.10979 A41 2.06942 0.00011 0.00123 -0.00008 0.00115 2.07056 A42 2.10375 -0.00007 -0.00095 0.00002 -0.00093 2.10282 A43 2.02801 -0.00004 0.00085 -0.00034 0.00051 2.02852 A44 1.99313 0.00007 0.00153 0.00015 0.00168 1.99481 A45 1.92876 0.00002 -0.00109 -0.00004 -0.00113 1.92763 A46 1.91874 -0.00001 -0.00050 0.00024 -0.00026 1.91847 A47 1.89946 0.00000 0.00112 -0.00039 0.00074 1.90020 A48 1.95784 0.00002 -0.00046 -0.00010 -0.00056 1.95728 A49 1.90385 0.00003 0.00131 -0.00018 0.00113 1.90497 A50 1.89696 -0.00001 -0.00068 0.00027 -0.00041 1.89656 A51 1.88612 -0.00003 -0.00074 0.00015 -0.00059 1.88553 A52 1.93001 -0.00002 -0.00034 0.00032 -0.00002 1.92999 A53 1.89726 0.00003 0.00037 -0.00023 0.00014 1.89740 A54 1.90753 0.00004 0.00048 -0.00016 0.00033 1.90785 A55 1.90946 0.00001 0.00055 0.00005 0.00060 1.91006 A56 1.94168 -0.00003 -0.00082 -0.00009 -0.00092 1.94076 A57 1.87665 -0.00003 -0.00021 0.00009 -0.00011 1.87653 A58 1.91682 -0.00006 -0.00222 -0.00011 -0.00233 1.91450 A59 1.97167 -0.00001 -0.00143 -0.00014 -0.00158 1.97009 A60 1.97179 -0.00002 -0.00329 -0.00059 -0.00388 1.96791 A61 1.92733 -0.00001 0.00085 0.00003 0.00088 1.92821 A62 1.89714 -0.00001 0.00010 -0.00023 -0.00013 1.89701 A63 1.95240 0.00000 -0.00090 -0.00012 -0.00103 1.95138 A64 1.90379 0.00004 0.00008 0.00001 0.00009 1.90389 A65 1.90059 -0.00001 0.00009 0.00015 0.00024 1.90083 A66 1.88153 -0.00001 -0.00022 0.00015 -0.00007 1.88146 A67 1.91969 0.00006 0.00026 0.00002 0.00027 1.91996 A68 1.96162 0.00001 0.00004 0.00011 0.00015 1.96178 A69 1.89713 -0.00001 0.00084 -0.00018 0.00065 1.89779 A70 1.89912 -0.00003 -0.00024 0.00002 -0.00022 1.89891 A71 1.90369 -0.00004 -0.00062 0.00001 -0.00061 1.90308 A72 1.88152 0.00000 -0.00031 0.00001 -0.00030 1.88122 A73 1.94263 0.00031 0.00419 0.00056 0.00475 1.94737 A74 1.88238 0.00000 -0.00101 -0.00007 -0.00108 1.88130 A75 1.96584 -0.00010 0.00033 -0.00008 0.00025 1.96609 A76 1.90446 -0.00023 -0.00328 -0.00027 -0.00355 1.90091 A77 1.90379 -0.00010 -0.00142 -0.00001 -0.00144 1.90235 A78 1.86212 0.00010 0.00091 -0.00017 0.00074 1.86287 A79 1.97392 -0.00055 -0.00740 -0.00030 -0.00771 1.96621 A80 1.92971 0.00019 0.00261 0.00009 0.00270 1.93241 A81 1.91016 0.00014 0.00151 0.00021 0.00172 1.91188 A82 1.83226 0.00013 0.00148 -0.00055 0.00093 1.83319 A83 1.93276 0.00022 0.00318 0.00038 0.00355 1.93631 A84 1.88191 -0.00012 -0.00112 0.00017 -0.00094 1.88096 A85 1.99854 0.00048 -0.00160 0.00069 -0.00090 1.99763 A86 1.95049 -0.00060 0.00190 0.00046 0.00237 1.95286 A87 1.93993 0.00021 0.00838 0.00032 0.00872 1.94865 A88 1.98046 -0.00005 -0.00707 -0.00126 -0.00834 1.97213 A89 1.85932 0.00017 0.00366 0.00036 0.00404 1.86335 A90 1.85971 0.00020 -0.00391 0.00008 -0.00383 1.85588 A91 1.86707 0.00011 -0.00310 0.00012 -0.00299 1.86408 A92 1.98484 -0.00067 0.00293 0.00003 0.00312 1.98796 A93 2.13955 0.00073 -0.00255 0.00031 -0.00207 2.13748 A94 2.15720 -0.00002 0.00055 -0.00018 0.00054 2.15774 A95 1.84300 -0.00002 -0.00088 -0.00025 -0.00113 1.84187 D1 2.32901 0.00002 0.00250 0.00045 0.00295 2.33196 D2 -0.87140 0.00004 0.00323 0.00043 0.00366 -0.86774 D3 -1.68788 -0.00011 0.00136 0.00038 0.00174 -1.68614 D4 1.39490 -0.00009 0.00209 0.00036 0.00245 1.39735 D5 0.29617 0.00006 0.00396 0.00007 0.00403 0.30020 D6 -2.90424 0.00008 0.00469 0.00005 0.00474 -2.89950 D7 -0.49589 -0.00001 -0.01285 0.00088 -0.01197 -0.50786 D8 2.73697 -0.00003 -0.01257 0.00080 -0.01177 2.72520 D9 -2.78278 0.00002 -0.01161 0.00081 -0.01080 -2.79358 D10 0.45008 0.00000 -0.01134 0.00073 -0.01061 0.43948 D11 1.53678 0.00000 -0.01298 0.00086 -0.01212 1.52466 D12 -1.51354 -0.00002 -0.01270 0.00078 -0.01193 -1.52547 D13 -1.04095 0.00006 0.00432 0.00081 0.00513 -1.03582 D14 1.23635 0.00011 0.00511 0.00056 0.00567 1.24202 D15 1.25365 -0.00004 0.00259 0.00084 0.00343 1.25708 D16 -2.75223 0.00002 0.00338 0.00059 0.00397 -2.74826 D17 -3.04481 -0.00009 0.00211 0.00118 0.00329 -3.04152 D18 -0.76751 -0.00003 0.00290 0.00093 0.00383 -0.76368 D19 3.08043 0.00001 0.00072 -0.00033 0.00039 3.08082 D20 -0.06968 0.00002 0.00186 -0.00062 0.00124 -0.06844 D21 -0.00508 -0.00001 0.00006 -0.00031 -0.00025 -0.00534 D22 3.12799 0.00001 0.00120 -0.00061 0.00059 3.12859 D23 -3.07735 -0.00001 -0.00057 0.00025 -0.00033 -3.07767 D24 0.08657 -0.00001 -0.00005 0.00017 0.00013 0.08670 D25 0.00650 0.00001 0.00012 0.00023 0.00036 0.00685 D26 -3.11277 0.00001 0.00065 0.00016 0.00081 -3.11196 D27 -0.00078 0.00000 0.00004 0.00015 0.00019 -0.00059 D28 3.13675 -0.00001 -0.00034 0.00004 -0.00030 3.13645 D29 -3.13391 -0.00001 -0.00110 0.00044 -0.00065 -3.13456 D30 0.00361 -0.00002 -0.00147 0.00034 -0.00113 0.00248 D31 0.00548 0.00000 -0.00032 0.00010 -0.00022 0.00526 D32 3.14082 -0.00002 -0.00067 -0.00009 -0.00076 3.14006 D33 -3.13206 0.00001 0.00005 0.00021 0.00025 -3.13181 D34 0.00328 -0.00001 -0.00030 0.00002 -0.00029 0.00299 D35 -0.00411 0.00000 0.00050 -0.00017 0.00032 -0.00379 D36 3.13220 0.00000 0.00067 -0.00026 0.00041 3.13262 D37 -3.13946 0.00002 0.00085 0.00002 0.00087 -3.13859 D38 -0.00315 0.00002 0.00102 -0.00007 0.00096 -0.00219 D39 -0.00203 -0.00001 -0.00040 0.00000 -0.00039 -0.00242 D40 3.11746 -0.00001 -0.00095 0.00008 -0.00087 3.11660 D41 -3.13832 -0.00001 -0.00057 0.00009 -0.00048 -3.13879 D42 -0.01882 -0.00001 -0.00112 0.00017 -0.00095 -0.01977 D43 -3.06704 -0.00001 0.00114 -0.00027 0.00087 -3.06617 D44 0.06957 0.00004 0.00398 -0.00085 0.00313 0.07270 D45 -0.01511 0.00002 0.00100 -0.00020 0.00080 -0.01432 D46 3.12150 0.00006 0.00384 -0.00078 0.00306 3.12456 D47 3.07296 -0.00002 -0.00074 0.00027 -0.00046 3.07250 D48 -0.06447 0.00001 0.00153 -0.00008 0.00145 -0.06302 D49 0.01972 -0.00001 -0.00023 0.00016 -0.00006 0.01965 D50 -3.11771 0.00002 0.00204 -0.00019 0.00185 -3.11586 D51 0.00066 -0.00001 -0.00081 0.00003 -0.00078 -0.00013 D52 -3.13897 -0.00002 -0.00155 0.00018 -0.00137 -3.14034 D53 -3.13599 -0.00006 -0.00363 0.00060 -0.00302 -3.13902 D54 0.00756 -0.00006 -0.00437 0.00076 -0.00361 0.00396 D55 0.00952 0.00000 -0.00019 0.00019 0.00000 0.00953 D56 -3.13695 0.00001 0.00071 -0.00010 0.00061 -3.13634 D57 -3.13405 0.00000 0.00056 0.00004 0.00059 -3.13346 D58 0.00267 0.00002 0.00145 -0.00025 0.00120 0.00387 D59 -0.00495 0.00001 0.00096 -0.00023 0.00072 -0.00422 D60 3.13226 0.00001 0.00098 -0.00012 0.00086 3.13312 D61 3.14152 0.00000 0.00007 0.00005 0.00012 -3.14154 D62 -0.00446 0.00000 0.00009 0.00017 0.00026 -0.00420 D63 -0.00991 -0.00001 -0.00075 0.00006 -0.00070 -0.01060 D64 3.12744 -0.00004 -0.00306 0.00042 -0.00264 3.12480 D65 3.13606 -0.00001 -0.00078 -0.00006 -0.00084 3.13522 D66 -0.00979 -0.00003 -0.00309 0.00031 -0.00278 -0.01257 D67 -2.96455 0.00008 0.00416 -0.00059 0.00357 -2.96098 D68 -0.88037 0.00011 0.00615 -0.00090 0.00524 -0.87513 D69 1.20578 0.00008 0.00568 -0.00104 0.00465 1.21042 D70 1.01123 0.00000 0.00222 -0.00045 0.00177 1.01301 D71 3.09541 0.00003 0.00420 -0.00076 0.00344 3.09885 D72 -1.10162 0.00001 0.00373 -0.00089 0.00284 -1.09878 D73 2.94319 -0.00001 -0.00192 0.00035 -0.00156 2.94162 D74 -1.22118 0.00000 -0.00201 0.00047 -0.00154 -1.22272 D75 0.86005 0.00000 -0.00182 0.00044 -0.00139 0.85866 D76 -1.01482 0.00001 -0.00033 -0.00004 -0.00036 -1.01518 D77 1.10400 0.00002 -0.00042 0.00008 -0.00034 1.10366 D78 -3.09796 0.00002 -0.00023 0.00005 -0.00018 -3.09814 D79 -1.01240 -0.00001 -0.00356 0.00056 -0.00300 -1.01540 D80 -3.10887 -0.00003 -0.00426 0.00045 -0.00381 -3.11268 D81 1.13078 -0.00003 -0.00450 0.00055 -0.00394 1.12684 D82 -3.09389 -0.00002 -0.00544 0.00100 -0.00443 -3.09832 D83 1.09282 -0.00004 -0.00613 0.00089 -0.00525 1.08758 D84 -0.95072 -0.00005 -0.00637 0.00099 -0.00537 -0.95609 D85 1.13663 0.00001 -0.00490 0.00077 -0.00413 1.13250 D86 -0.95984 -0.00001 -0.00559 0.00065 -0.00494 -0.96478 D87 -3.00338 -0.00002 -0.00583 0.00076 -0.00507 -3.00845 D88 1.01523 0.00003 0.00150 -0.00050 0.00100 1.01623 D89 -3.04933 -0.00005 -0.00573 -0.00149 -0.00722 -3.05655 D90 3.10438 0.00006 0.00209 -0.00055 0.00154 3.10592 D91 -0.96019 -0.00001 -0.00514 -0.00154 -0.00668 -0.96687 D92 -1.10793 0.00002 0.00167 -0.00046 0.00122 -1.10671 D93 1.11069 -0.00006 -0.00555 -0.00145 -0.00700 1.10369 D94 -1.01669 0.00002 0.00016 0.00005 0.00021 -1.01648 D95 -3.10452 -0.00001 -0.00051 0.00016 -0.00035 -3.10487 D96 1.10309 0.00001 0.00025 0.00019 0.00044 1.10353 D97 3.04794 0.00009 0.00634 0.00079 0.00713 3.05507 D98 0.96012 0.00006 0.00567 0.00090 0.00657 0.96668 D99 -1.11547 0.00008 0.00643 0.00093 0.00736 -1.10811 D100 1.41311 0.00004 -0.01629 -0.00333 -0.01962 1.39348 D101 -2.78155 -0.00005 -0.01847 -0.00338 -0.02185 -2.80340 D102 -0.73138 0.00001 -0.01780 -0.00368 -0.02148 -0.75286 D103 -2.68081 -0.00006 -0.02314 -0.00409 -0.02723 -2.70804 D104 -0.59228 -0.00015 -0.02532 -0.00414 -0.02946 -0.62174 D105 1.45789 -0.00009 -0.02465 -0.00444 -0.02909 1.42880 D106 1.01796 0.00003 0.00041 0.00035 0.00077 1.01873 D107 -1.13780 0.00000 0.00035 0.00018 0.00054 -1.13726 D108 3.09709 0.00003 0.00121 0.00015 0.00136 3.09845 D109 3.10176 0.00003 0.00110 0.00010 0.00120 3.10296 D110 0.94600 0.00000 0.00104 -0.00006 0.00097 0.94697 D111 -1.10229 0.00004 0.00189 -0.00010 0.00179 -1.10050 D112 -1.13224 0.00003 0.00093 0.00038 0.00131 -1.13093 D113 2.99518 0.00000 0.00087 0.00021 0.00108 2.99626 D114 0.94689 0.00004 0.00173 0.00018 0.00190 0.94880 D115 -3.07051 0.00006 -0.00898 0.00190 -0.00708 -3.07760 D116 -1.02156 0.00000 -0.01011 0.00106 -0.00905 -1.03062 D117 1.04893 0.00006 -0.00896 0.00146 -0.00750 1.04144 D118 1.13731 0.00001 -0.00821 0.00182 -0.00638 1.13092 D119 -3.09693 -0.00005 -0.00934 0.00098 -0.00835 -3.10528 D120 -1.02643 0.00001 -0.00818 0.00138 -0.00680 -1.03323 D121 -0.89082 0.00007 -0.00669 0.00218 -0.00450 -0.89532 D122 1.15814 0.00001 -0.00782 0.00135 -0.00647 1.15166 D123 -3.05455 0.00007 -0.00666 0.00174 -0.00492 -3.05947 D124 -1.31665 -0.00010 -0.05165 0.00049 -0.05116 -1.36781 D125 2.86123 -0.00011 -0.05165 0.00092 -0.05074 2.81049 D126 0.83466 -0.00015 -0.05270 0.00084 -0.05187 0.78279 D127 -2.89378 -0.00009 -0.10058 0.00533 -0.09524 -2.98902 D128 -0.81906 -0.00013 -0.08889 0.00630 -0.08261 -0.90167 D129 1.28608 0.00013 -0.09183 0.00579 -0.08603 1.20005 D130 0.43938 -0.00029 -0.37823 -0.00152 -0.37977 0.05961 D131 -2.76087 0.00031 -0.32600 0.00124 -0.32475 -3.08562 D132 -1.68257 -0.00031 -0.39219 -0.00242 -0.39461 -2.07719 D133 1.40037 0.00030 -0.33996 0.00034 -0.33960 1.06077 D134 2.61182 -0.00060 -0.38853 -0.00275 -0.39129 2.22053 D135 -0.58843 0.00001 -0.33630 0.00000 -0.33628 -0.92471 D136 3.09854 0.00051 0.04079 0.00005 0.04079 3.13933 D137 0.01628 -0.00013 -0.01215 -0.00275 -0.01485 0.00142 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 1.268037 0.001800 NO RMS Displacement 0.128193 0.001200 NO Predicted change in Energy=-3.896998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265059 -0.842142 0.883217 2 6 0 -2.843617 0.513592 0.463287 3 6 0 -3.134413 1.475911 1.438884 4 6 0 -3.594682 2.749149 1.099794 5 6 0 -3.767341 3.067414 -0.244740 6 6 0 -3.493113 2.132644 -1.242565 7 6 0 -3.036033 0.866080 -0.881705 8 1 0 -2.847022 0.135721 -1.662534 9 1 0 -3.640195 2.391792 -2.285817 10 17 0 -4.349031 4.667040 -0.691459 11 1 0 -3.819887 3.481534 1.867875 12 1 0 -3.006818 1.227926 2.490172 13 6 0 -2.936812 -2.055499 0.223914 14 6 0 -4.281456 -2.018022 -0.170749 15 6 0 -4.908701 -3.153422 -0.687032 16 6 0 -4.202476 -4.349206 -0.818787 17 6 0 -2.866392 -4.401141 -0.418473 18 6 0 -2.242597 -3.267438 0.103196 19 1 0 -1.208763 -3.309163 0.429564 20 1 0 -2.306241 -5.328570 -0.508126 21 1 0 -4.689023 -5.231968 -1.225194 22 1 0 -5.952010 -3.099331 -0.987329 23 1 0 -4.847549 -1.096786 -0.073236 24 7 0 -0.792822 -0.919687 0.780475 25 6 0 -0.224486 -0.691420 -0.548321 26 6 0 1.260550 -1.054131 -0.548979 27 7 0 1.983558 -0.265426 0.451004 28 6 0 1.406373 -0.499396 1.774883 29 6 0 -0.077759 -0.133120 1.783604 30 1 0 -0.177124 0.954447 1.615235 31 1 0 -0.496156 -0.358728 2.772047 32 1 0 1.934362 0.126483 2.503965 33 1 0 1.517460 -1.555069 2.091469 34 6 0 3.427439 -0.489727 0.416147 35 6 0 4.095514 0.307030 -0.713646 36 8 0 5.489416 0.041552 -0.821571 37 6 0 6.282449 0.701277 0.131489 38 6 0 7.765515 0.550628 -0.163398 39 8 0 8.030055 -0.113194 -1.303927 40 1 0 9.003720 -0.136687 -1.372938 41 8 0 8.622616 0.995899 0.568057 42 1 0 6.071615 1.783542 0.157364 43 1 0 6.130083 0.322820 1.153969 44 1 0 3.677308 0.026625 -1.684551 45 1 0 3.910032 1.381820 -0.565731 46 1 0 3.840974 -0.159727 1.376384 47 1 0 3.689923 -1.558716 0.306835 48 1 0 1.672016 -0.848201 -1.542545 49 1 0 1.372586 -2.140246 -0.360132 50 1 0 -0.749085 -1.324432 -1.271421 51 1 0 -0.331860 0.358389 -0.872045 52 1 0 -2.464093 -0.935783 1.960574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2130537 0.0670390 0.0545001 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.2266809509 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011271 -0.000015 -0.004358 Ang= 1.38 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63054426 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005763 0.000027525 -0.000014026 2 6 -0.000004364 -0.000005422 0.000008095 3 6 0.000002054 0.000006712 0.000005188 4 6 -0.000004373 -0.000002489 -0.000011147 5 6 -0.000001743 -0.000005567 0.000033320 6 6 0.000004190 -0.000002714 -0.000008220 7 6 -0.000002213 -0.000002075 0.000001209 8 1 0.000003526 -0.000002559 0.000001218 9 1 -0.000004371 -0.000001939 -0.000000762 10 17 0.000001928 -0.000001235 -0.000022810 11 1 0.000002197 0.000000766 0.000002403 12 1 -0.000000046 0.000000271 -0.000002415 13 6 -0.000000700 0.000018529 -0.000037092 14 6 -0.000013193 -0.000039611 0.000004262 15 6 0.000020133 0.000013923 0.000025674 16 6 0.000004409 0.000018050 -0.000026940 17 6 -0.000014867 -0.000023984 -0.000007574 18 6 0.000003365 0.000016136 0.000018340 19 1 0.000002326 -0.000002586 -0.000001380 20 1 0.000003711 0.000003839 -0.000001295 21 1 0.000004401 0.000000853 0.000004189 22 1 -0.000000182 -0.000002136 -0.000006456 23 1 0.000004947 0.000009574 0.000000887 24 7 0.000017144 -0.000013649 0.000018598 25 6 0.000007977 0.000012897 -0.000006235 26 6 -0.000044591 -0.000033219 -0.000012816 27 7 0.000013102 0.000025822 0.000027559 28 6 0.000021593 -0.000010043 -0.000013027 29 6 0.000004330 -0.000018413 -0.000017135 30 1 -0.000000370 0.000003178 0.000000313 31 1 0.000003882 0.000001015 0.000004735 32 1 0.000000156 -0.000001771 0.000005996 33 1 -0.000006469 0.000006446 0.000001023 34 6 0.000028377 -0.000021600 0.000037192 35 6 -0.000036465 0.000096918 -0.000059712 36 8 0.000354209 -0.000122592 0.000194913 37 6 -0.000386932 -0.000164560 -0.000226678 38 6 -0.000702585 0.000025715 -0.000635790 39 8 0.000078711 0.000302128 0.000097932 40 1 0.000067666 0.000044392 0.000024987 41 8 0.000245661 -0.000284058 0.000304810 42 1 0.000199331 -0.000061364 0.000034307 43 1 0.000114285 0.000181871 0.000210575 44 1 0.000005013 0.000002386 0.000003097 45 1 0.000008055 0.000023355 0.000030404 46 1 0.000015360 -0.000028824 0.000023418 47 1 -0.000020611 0.000013689 -0.000015728 48 1 0.000002726 -0.000001260 0.000003044 49 1 0.000002347 0.000001122 0.000003100 50 1 -0.000007094 0.000006207 -0.000002280 51 1 -0.000000410 -0.000005717 0.000000679 52 1 -0.000001299 -0.000003932 -0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702585 RMS 0.000108246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014702 RMS 0.000106525 Search for a local minimum. Step number 15 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -2.46D-05 DEPred=-3.90D-05 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 7.2388D-01 2.7271D+00 Trust test= 6.31D-01 RLast= 9.09D-01 DXMaxT set to 7.24D-01 ITU= 1 -1 1 1 1 1 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00166 0.00285 0.00361 0.00716 Eigenvalues --- 0.00811 0.00990 0.01107 0.01164 0.01234 Eigenvalues --- 0.01367 0.01474 0.01625 0.01858 0.02072 Eigenvalues --- 0.02083 0.02111 0.02117 0.02127 0.02138 Eigenvalues --- 0.02140 0.02148 0.02151 0.02153 0.02156 Eigenvalues --- 0.02159 0.02160 0.02164 0.02195 0.02245 Eigenvalues --- 0.02512 0.02620 0.02899 0.04182 0.04448 Eigenvalues --- 0.04605 0.04676 0.04862 0.04965 0.05425 Eigenvalues --- 0.05525 0.05555 0.05705 0.05759 0.06189 Eigenvalues --- 0.06204 0.06232 0.06843 0.07183 0.07839 Eigenvalues --- 0.08220 0.08892 0.08974 0.09045 0.09074 Eigenvalues --- 0.09146 0.09283 0.09691 0.11480 0.11874 Eigenvalues --- 0.12667 0.12894 0.13995 0.14422 0.14539 Eigenvalues --- 0.15909 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16020 0.16029 0.16036 0.16079 Eigenvalues --- 0.16113 0.16909 0.19592 0.20601 0.20635 Eigenvalues --- 0.21239 0.22001 0.22013 0.22027 0.22159 Eigenvalues --- 0.22840 0.23134 0.23316 0.24100 0.24846 Eigenvalues --- 0.24999 0.25097 0.25397 0.25966 0.28101 Eigenvalues --- 0.28597 0.29029 0.29512 0.29796 0.30076 Eigenvalues --- 0.31374 0.31876 0.32840 0.32864 0.32920 Eigenvalues --- 0.33144 0.33190 0.33222 0.33285 0.33572 Eigenvalues --- 0.33632 0.33724 0.34021 0.34024 0.34050 Eigenvalues --- 0.34183 0.34313 0.34412 0.34474 0.35073 Eigenvalues --- 0.35136 0.35161 0.35369 0.35385 0.35395 Eigenvalues --- 0.35460 0.35652 0.36084 0.36366 0.36481 Eigenvalues --- 0.36665 0.38162 0.41367 0.41863 0.41920 Eigenvalues --- 0.42082 0.42439 0.43129 0.44551 0.45550 Eigenvalues --- 0.45722 0.46009 0.46164 0.46387 0.46502 Eigenvalues --- 0.46612 0.50871 0.52280 0.55786 0.99233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.89563547D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57449 0.33088 -0.32333 -0.17978 0.59774 Iteration 1 RMS(Cart)= 0.01028546 RMS(Int)= 0.00011265 Iteration 2 RMS(Cart)= 0.00016412 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89633 0.00001 0.00006 -0.00004 0.00002 2.89635 R2 2.90193 -0.00001 -0.00001 -0.00007 -0.00008 2.90185 R3 2.79274 -0.00003 -0.00001 0.00007 0.00006 2.79280 R4 2.07791 0.00000 0.00000 0.00001 0.00001 2.07792 R5 2.64724 0.00000 0.00002 -0.00002 0.00000 2.64724 R6 2.65254 0.00000 -0.00007 0.00010 0.00003 2.65257 R7 2.63748 0.00000 0.00002 -0.00002 0.00000 2.63748 R8 2.05536 0.00000 0.00000 -0.00001 0.00000 2.05536 R9 2.63132 0.00000 0.00006 -0.00008 -0.00002 2.63130 R10 2.05020 0.00000 -0.00002 0.00003 0.00001 2.05021 R11 2.63524 0.00000 0.00004 -0.00006 -0.00002 2.63522 R12 3.32545 -0.00002 -0.00021 0.00029 0.00008 3.32553 R13 2.63434 0.00000 0.00003 -0.00003 0.00000 2.63434 R14 2.05030 0.00000 -0.00002 0.00003 0.00001 2.05031 R15 2.05176 0.00000 -0.00003 0.00003 0.00000 2.05176 R16 2.64914 0.00001 0.00007 -0.00007 0.00000 2.64914 R17 2.64919 -0.00001 -0.00004 0.00002 -0.00001 2.64918 R18 2.63826 -0.00002 -0.00002 0.00001 -0.00002 2.63825 R19 2.05159 0.00000 0.00003 -0.00003 0.00000 2.05159 R20 2.63616 0.00002 0.00005 -0.00004 0.00001 2.63617 R21 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R22 2.63755 -0.00001 -0.00004 0.00003 -0.00001 2.63754 R23 2.05378 0.00000 -0.00024 0.00030 0.00005 2.05383 R24 2.63652 0.00001 0.00006 -0.00007 -0.00001 2.63651 R25 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R26 2.05022 0.00000 -0.00002 0.00003 0.00001 2.05023 R27 2.76495 0.00002 0.00013 -0.00011 0.00002 2.76497 R28 2.76202 -0.00001 -0.00003 0.00004 0.00001 2.76203 R29 2.88880 -0.00001 0.00000 0.00000 0.00000 2.88880 R30 2.06904 0.00000 -0.00005 0.00007 0.00002 2.06906 R31 2.08592 0.00000 0.00001 -0.00001 0.00000 2.08592 R32 2.76750 0.00003 -0.00013 0.00021 0.00008 2.76759 R33 2.06913 0.00000 0.00003 -0.00006 -0.00003 2.06910 R34 2.09398 0.00000 0.00006 -0.00007 -0.00001 2.09398 R35 2.76478 0.00002 -0.00001 0.00006 0.00005 2.76483 R36 2.76205 0.00000 -0.00001 -0.00003 -0.00004 2.76201 R37 2.88880 0.00000 0.00002 -0.00003 -0.00002 2.88878 R38 2.07187 0.00000 0.00001 -0.00001 0.00000 2.07187 R39 2.09326 0.00000 0.00002 -0.00003 -0.00001 2.09325 R40 2.08814 0.00000 -0.00002 0.00002 0.00000 2.08814 R41 2.07266 0.00000 0.00001 -0.00001 0.00001 2.07266 R42 2.90156 0.00003 0.00007 -0.00009 -0.00002 2.90154 R43 2.07179 0.00000 -0.00002 0.00005 0.00003 2.07182 R44 2.09033 0.00002 0.00000 0.00010 0.00010 2.09043 R45 2.68919 -0.00006 -0.00009 -0.00009 -0.00018 2.68900 R46 2.06679 -0.00001 0.00002 -0.00005 -0.00004 2.06676 R47 2.07995 0.00004 0.00006 0.00001 0.00008 2.08003 R48 2.65401 -0.00025 0.00001 -0.00004 -0.00003 2.65398 R49 2.87160 0.00025 -0.00012 0.00051 0.00039 2.87199 R50 2.08420 0.00007 0.00047 -0.00022 0.00025 2.08445 R51 2.08034 -0.00005 -0.00036 -0.00001 -0.00036 2.07998 R52 2.54338 -0.00018 0.00003 0.00007 0.00011 2.54349 R53 2.28955 -0.00010 0.00011 -0.00023 -0.00012 2.28943 R54 1.84511 0.00002 0.00004 -0.00007 -0.00003 1.84508 A1 2.00001 -0.00001 -0.00004 0.00006 0.00003 2.00004 A2 1.98604 0.00001 -0.00025 0.00038 0.00013 1.98618 A3 1.84985 0.00001 0.00012 -0.00012 0.00000 1.84985 A4 1.94386 0.00000 0.00020 -0.00036 -0.00016 1.94370 A5 1.84854 0.00000 -0.00007 0.00003 -0.00003 1.84851 A6 1.81725 0.00000 0.00005 -0.00002 0.00003 1.81728 A7 2.08885 0.00001 -0.00004 0.00003 -0.00001 2.08885 A8 2.13697 -0.00001 -0.00003 0.00007 0.00004 2.13701 A9 2.05596 0.00000 0.00005 -0.00008 -0.00003 2.05593 A10 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A11 2.08537 0.00000 0.00000 -0.00001 0.00000 2.08537 A12 2.07318 0.00000 -0.00001 0.00000 0.00000 2.07318 A13 2.07602 0.00000 -0.00009 0.00012 0.00002 2.07604 A14 2.10864 0.00000 0.00007 -0.00009 -0.00002 2.10862 A15 2.09852 0.00000 0.00003 -0.00003 0.00000 2.09852 A16 2.10985 -0.00001 0.00011 -0.00013 -0.00002 2.10984 A17 2.08734 0.00000 -0.00004 0.00005 0.00001 2.08735 A18 2.08597 0.00000 -0.00007 0.00008 0.00001 2.08598 A19 2.08092 0.00000 -0.00009 0.00011 0.00001 2.08093 A20 2.09585 0.00000 -0.00003 0.00004 0.00001 2.09586 A21 2.10641 0.00000 0.00012 -0.00015 -0.00003 2.10638 A22 2.11899 0.00000 0.00002 -0.00002 0.00000 2.11899 A23 2.09015 0.00000 -0.00014 0.00017 0.00003 2.09018 A24 2.07383 0.00000 0.00012 -0.00015 -0.00003 2.07380 A25 2.11687 -0.00002 -0.00039 0.00045 0.00006 2.11693 A26 2.09835 0.00001 0.00038 -0.00046 -0.00008 2.09827 A27 2.06446 0.00001 0.00000 0.00001 0.00001 2.06447 A28 2.10983 -0.00001 0.00001 -0.00002 -0.00001 2.10982 A29 2.09156 -0.00001 -0.00001 0.00002 0.00001 2.09157 A30 2.08179 0.00001 0.00001 -0.00001 0.00000 2.08179 A31 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A32 2.08623 0.00001 0.00000 -0.00001 -0.00001 2.08622 A33 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A34 2.08223 0.00001 -0.00001 0.00002 0.00001 2.08224 A35 2.10010 -0.00001 0.00002 -0.00002 -0.00001 2.10009 A36 2.10085 0.00000 0.00000 0.00000 0.00000 2.10084 A37 2.10018 -0.00001 0.00003 -0.00005 -0.00001 2.10017 A38 2.09591 0.00001 -0.00001 0.00002 0.00002 2.09593 A39 2.08709 0.00000 -0.00003 0.00002 0.00000 2.08708 A40 2.10979 0.00000 -0.00002 0.00003 0.00000 2.10979 A41 2.07056 0.00000 0.00003 -0.00002 0.00001 2.07057 A42 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A43 2.02852 0.00000 -0.00004 0.00008 0.00004 2.02856 A44 1.99481 -0.00001 -0.00017 0.00023 0.00006 1.99487 A45 1.92763 0.00001 0.00001 0.00001 0.00002 1.92765 A46 1.91847 0.00000 -0.00013 0.00022 0.00009 1.91856 A47 1.90020 0.00001 0.00016 -0.00015 0.00001 1.90021 A48 1.95728 -0.00001 0.00008 -0.00007 0.00001 1.95729 A49 1.90497 -0.00001 0.00004 -0.00015 -0.00010 1.90487 A50 1.89656 0.00001 -0.00006 0.00007 0.00001 1.89657 A51 1.88553 0.00000 -0.00009 0.00008 -0.00002 1.88551 A52 1.92999 -0.00001 -0.00012 0.00015 0.00003 1.93002 A53 1.89740 0.00001 0.00009 -0.00016 -0.00007 1.89733 A54 1.90785 0.00000 0.00009 -0.00012 -0.00002 1.90783 A55 1.91006 0.00000 0.00001 0.00003 0.00004 1.91010 A56 1.94076 0.00000 0.00002 -0.00003 -0.00001 1.94075 A57 1.87653 0.00000 -0.00009 0.00011 0.00002 1.87655 A58 1.91450 0.00000 0.00004 -0.00009 -0.00005 1.91445 A59 1.97009 0.00001 0.00000 0.00004 0.00004 1.97014 A60 1.96791 -0.00002 0.00041 -0.00088 -0.00047 1.96744 A61 1.92821 0.00000 -0.00005 0.00018 0.00014 1.92835 A62 1.89701 0.00000 0.00014 -0.00017 -0.00004 1.89697 A63 1.95138 -0.00001 0.00011 -0.00022 -0.00011 1.95126 A64 1.90389 -0.00001 -0.00001 0.00000 -0.00001 1.90387 A65 1.90083 0.00001 -0.00010 0.00012 0.00002 1.90086 A66 1.88146 0.00000 -0.00010 0.00010 0.00000 1.88146 A67 1.91996 -0.00001 -0.00002 -0.00001 -0.00002 1.91994 A68 1.96178 0.00000 -0.00004 0.00004 0.00000 1.96178 A69 1.89779 0.00000 0.00005 -0.00004 0.00001 1.89780 A70 1.89891 0.00000 0.00001 0.00000 0.00001 1.89892 A71 1.90308 0.00000 -0.00002 0.00003 0.00000 1.90309 A72 1.88122 0.00000 0.00002 -0.00002 0.00000 1.88122 A73 1.94737 0.00008 -0.00035 0.00078 0.00042 1.94780 A74 1.88130 -0.00005 0.00014 -0.00040 -0.00026 1.88104 A75 1.96609 -0.00001 -0.00003 0.00011 0.00007 1.96616 A76 1.90091 -0.00001 0.00003 -0.00025 -0.00022 1.90069 A77 1.90235 -0.00004 0.00014 -0.00020 -0.00006 1.90229 A78 1.86287 0.00002 0.00011 -0.00009 0.00002 1.86288 A79 1.96621 0.00005 0.00046 -0.00030 0.00016 1.96637 A80 1.93241 0.00001 0.00004 0.00023 0.00026 1.93267 A81 1.91188 -0.00002 -0.00024 0.00014 -0.00010 1.91178 A82 1.83319 -0.00002 0.00010 -0.00022 -0.00012 1.83307 A83 1.93631 -0.00002 -0.00033 0.00003 -0.00031 1.93600 A84 1.88096 0.00000 -0.00003 0.00013 0.00010 1.88106 A85 1.99763 -0.00013 0.00009 0.00022 0.00031 1.99794 A86 1.95286 0.00078 -0.00048 0.00103 0.00056 1.95342 A87 1.94865 -0.00019 -0.00085 0.00014 -0.00070 1.94795 A88 1.97213 -0.00008 0.00100 -0.00057 0.00043 1.97255 A89 1.86335 -0.00017 -0.00032 0.00011 -0.00019 1.86316 A90 1.85588 -0.00024 0.00031 -0.00023 0.00007 1.85595 A91 1.86408 -0.00014 0.00033 -0.00053 -0.00020 1.86388 A92 1.98796 0.00096 -0.00049 0.00079 0.00044 1.98840 A93 2.13748 -0.00101 0.00023 -0.00086 -0.00049 2.13698 A94 2.15774 0.00005 -0.00019 0.00008 0.00004 2.15778 A95 1.84187 -0.00015 0.00016 -0.00044 -0.00028 1.84159 D1 2.33196 0.00000 0.00045 -0.00033 0.00012 2.33208 D2 -0.86774 0.00000 0.00021 0.00006 0.00027 -0.86746 D3 -1.68614 0.00000 0.00047 -0.00043 0.00004 -1.68610 D4 1.39735 0.00000 0.00023 -0.00004 0.00019 1.39754 D5 0.30020 0.00001 0.00047 -0.00033 0.00014 0.30034 D6 -2.89950 0.00001 0.00024 0.00006 0.00030 -2.89920 D7 -0.50786 0.00000 -0.00115 0.00107 -0.00008 -0.50794 D8 2.72520 0.00000 -0.00114 0.00107 -0.00007 2.72513 D9 -2.79358 -0.00001 -0.00095 0.00081 -0.00014 -2.79372 D10 0.43948 -0.00001 -0.00094 0.00081 -0.00013 0.43934 D11 1.52466 0.00000 -0.00107 0.00098 -0.00008 1.52457 D12 -1.52547 0.00000 -0.00106 0.00098 -0.00007 -1.52555 D13 -1.03582 0.00001 0.00000 0.00034 0.00034 -1.03548 D14 1.24202 0.00002 -0.00019 0.00068 0.00048 1.24250 D15 1.25708 0.00001 -0.00009 0.00044 0.00035 1.25743 D16 -2.74826 0.00002 -0.00028 0.00077 0.00049 -2.74778 D17 -3.04152 0.00000 -0.00005 0.00030 0.00026 -3.04127 D18 -0.76368 0.00001 -0.00024 0.00064 0.00040 -0.76328 D19 3.08082 0.00000 0.00011 -0.00013 -0.00001 3.08081 D20 -0.06844 0.00000 0.00020 -0.00025 -0.00005 -0.06849 D21 -0.00534 0.00000 0.00034 -0.00050 -0.00016 -0.00550 D22 3.12859 0.00000 0.00042 -0.00062 -0.00020 3.12838 D23 -3.07767 0.00000 -0.00006 0.00004 -0.00002 -3.07769 D24 0.08670 0.00000 -0.00003 -0.00001 -0.00004 0.08666 D25 0.00685 0.00000 -0.00029 0.00042 0.00013 0.00699 D26 -3.11196 0.00000 -0.00026 0.00037 0.00011 -3.11185 D27 -0.00059 0.00000 -0.00016 0.00024 0.00008 -0.00051 D28 3.13645 0.00000 -0.00006 0.00010 0.00003 3.13649 D29 -3.13456 0.00000 -0.00024 0.00036 0.00012 -3.13444 D30 0.00248 0.00000 -0.00014 0.00021 0.00007 0.00255 D31 0.00526 0.00000 -0.00008 0.00011 0.00003 0.00529 D32 3.14006 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-0.00011 0.00006 -3.11579 D51 -0.00013 0.00000 -0.00005 0.00007 0.00002 -0.00011 D52 -3.14034 0.00000 -0.00010 0.00013 0.00003 -3.14031 D53 -3.13902 0.00000 -0.00038 0.00045 0.00008 -3.13894 D54 0.00396 0.00000 -0.00043 0.00051 0.00009 0.00404 D55 0.00953 0.00000 -0.00009 0.00011 0.00002 0.00955 D56 -3.13634 0.00000 0.00008 -0.00010 -0.00003 -3.13636 D57 -3.13346 0.00000 -0.00003 0.00005 0.00001 -3.13344 D58 0.00387 0.00000 0.00013 -0.00016 -0.00003 0.00383 D59 -0.00422 0.00000 0.00013 -0.00016 -0.00003 -0.00425 D60 3.13312 0.00000 0.00006 -0.00010 -0.00004 3.13308 D61 -3.14154 0.00000 -0.00003 0.00005 0.00002 -3.14153 D62 -0.00420 0.00000 -0.00011 0.00011 0.00001 -0.00420 D63 -0.01060 0.00000 -0.00004 0.00004 0.00000 -0.01060 D64 3.12480 0.00000 -0.00031 0.00028 -0.00002 3.12478 D65 3.13522 0.00000 0.00003 -0.00002 0.00001 3.13523 D66 -0.01257 0.00000 -0.00023 0.00022 -0.00001 -0.01258 D67 -2.96098 0.00001 -0.00011 0.00019 0.00008 -2.96089 D68 -0.87513 0.00000 -0.00003 0.00005 0.00002 -0.87512 D69 1.21042 0.00000 0.00001 0.00000 0.00000 1.21043 D70 1.01301 0.00001 0.00016 -0.00023 -0.00007 1.01294 D71 3.09885 0.00000 0.00024 -0.00037 -0.00013 3.09872 D72 -1.09878 0.00000 0.00028 -0.00043 -0.00015 -1.09892 D73 2.94162 0.00000 0.00021 -0.00023 -0.00003 2.94160 D74 -1.22272 -0.00001 0.00018 -0.00021 -0.00003 -1.22275 D75 0.85866 0.00000 0.00021 -0.00024 -0.00003 0.85864 D76 -1.01518 0.00000 0.00000 0.00011 0.00011 -1.01507 D77 1.10366 0.00000 -0.00002 0.00013 0.00011 1.10377 D78 -3.09814 0.00000 0.00001 0.00010 0.00011 -3.09803 D79 -1.01540 0.00001 -0.00025 0.00034 0.00008 -1.01531 D80 -3.11268 0.00000 -0.00025 0.00031 0.00005 -3.11263 D81 1.12684 0.00000 -0.00025 0.00033 0.00008 1.12692 D82 -3.09832 0.00000 -0.00040 0.00049 0.00008 -3.09824 D83 1.08758 0.00000 -0.00040 0.00045 0.00005 1.08763 D84 -0.95609 -0.00001 -0.00039 0.00047 0.00008 -0.95601 D85 1.13250 0.00001 -0.00028 0.00043 0.00016 1.13266 D86 -0.96478 0.00000 -0.00028 0.00040 0.00012 -0.96466 D87 -3.00845 0.00000 -0.00027 0.00042 0.00015 -3.00830 D88 1.01623 0.00000 0.00028 -0.00044 -0.00016 1.01607 D89 -3.05655 -0.00002 0.00086 -0.00165 -0.00078 -3.05734 D90 3.10592 0.00000 0.00033 -0.00052 -0.00019 3.10572 D91 -0.96687 -0.00002 0.00091 -0.00173 -0.00082 -0.96768 D92 -1.10671 0.00001 0.00023 -0.00038 -0.00015 -1.10685 D93 1.10369 -0.00001 0.00081 -0.00158 -0.00077 1.10292 D94 -1.01648 0.00000 -0.00009 0.00017 0.00008 -1.01641 D95 -3.10487 0.00000 -0.00014 0.00017 0.00003 -3.10484 D96 1.10353 0.00000 -0.00017 0.00030 0.00012 1.10365 D97 3.05507 0.00000 -0.00044 0.00085 0.00041 3.05548 D98 0.96668 0.00000 -0.00049 0.00085 0.00036 0.96705 D99 -1.10811 0.00000 -0.00052 0.00098 0.00046 -1.10765 D100 1.39348 0.00001 0.00220 -0.00391 -0.00170 1.39178 D101 -2.80340 0.00002 0.00212 -0.00401 -0.00189 -2.80529 D102 -0.75286 0.00001 0.00232 -0.00431 -0.00199 -0.75485 D103 -2.70804 0.00000 0.00259 -0.00470 -0.00211 -2.71015 D104 -0.62174 0.00001 0.00251 -0.00481 -0.00230 -0.62404 D105 1.42880 0.00000 0.00271 -0.00511 -0.00240 1.42640 D106 1.01873 0.00000 -0.00011 0.00007 -0.00004 1.01869 D107 -1.13726 0.00000 -0.00005 0.00002 -0.00003 -1.13730 D108 3.09845 0.00000 -0.00007 0.00003 -0.00003 3.09842 D109 3.10296 0.00000 0.00003 -0.00004 -0.00001 3.10296 D110 0.94697 0.00000 0.00009 -0.00008 0.00000 0.94697 D111 -1.10050 0.00000 0.00007 -0.00007 0.00000 -1.10050 D112 -1.13093 0.00000 -0.00015 0.00014 0.00000 -1.13093 D113 2.99626 0.00000 -0.00009 0.00010 0.00000 2.99627 D114 0.94880 0.00000 -0.00011 0.00011 0.00000 0.94880 D115 -3.07760 -0.00001 0.00137 -0.00135 0.00003 -3.07757 D116 -1.03062 0.00000 0.00183 -0.00167 0.00016 -1.03046 D117 1.04144 0.00000 0.00167 -0.00128 0.00038 1.04182 D118 1.13092 0.00000 0.00139 -0.00116 0.00023 1.13116 D119 -3.10528 0.00002 0.00184 -0.00148 0.00037 -3.10492 D120 -1.03323 0.00001 0.00169 -0.00110 0.00059 -1.03264 D121 -0.89532 0.00000 0.00118 -0.00081 0.00037 -0.89495 D122 1.15166 0.00002 0.00163 -0.00113 0.00050 1.15216 D123 -3.05947 0.00001 0.00147 -0.00075 0.00072 -3.05875 D124 -1.36781 0.00005 0.00374 0.00056 0.00430 -1.36351 D125 2.81049 0.00002 0.00337 0.00059 0.00396 2.81445 D126 0.78279 0.00004 0.00350 0.00055 0.00405 0.78684 D127 -2.98902 0.00007 0.00771 0.00532 0.01305 -2.97597 D128 -0.90167 0.00026 0.00645 0.00627 0.01271 -0.88896 D129 1.20005 -0.00012 0.00696 0.00528 0.01224 1.21229 D130 0.05961 0.00009 0.03264 -0.00442 0.02821 0.08782 D131 -3.08562 -0.00007 0.02757 -0.00253 0.02505 -3.06057 D132 -2.07719 -0.00004 0.03417 -0.00530 0.02886 -2.04832 D133 1.06077 -0.00019 0.02909 -0.00340 0.02570 1.08647 D134 2.22053 0.00031 0.03379 -0.00464 0.02914 2.24967 D135 -0.92471 0.00015 0.02872 -0.00275 0.02598 -0.89872 D136 3.13933 -0.00009 -0.00213 0.00001 -0.00215 3.13718 D137 0.00142 0.00007 0.00293 -0.00190 0.00106 0.00248 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.095965 0.001800 NO RMS Displacement 0.010282 0.001200 NO Predicted change in Energy=-1.027634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266276 -0.841979 0.882540 2 6 0 -2.843848 0.514375 0.463215 3 6 0 -3.134428 1.476268 1.439296 4 6 0 -3.593773 2.750002 1.100824 5 6 0 -3.765812 3.069206 -0.243553 6 6 0 -3.491910 2.134855 -1.241846 7 6 0 -3.035723 0.867789 -0.881627 8 1 0 -2.846983 0.137802 -1.662870 9 1 0 -3.638561 2.394692 -2.284992 10 17 0 -4.346426 4.669492 -0.689478 11 1 0 -3.818789 3.482046 1.869292 12 1 0 -3.007432 1.227538 2.490479 13 6 0 -2.938366 -2.054506 0.222148 14 6 0 -4.282812 -2.016142 -0.173095 15 6 0 -4.910323 -3.150899 -0.690443 16 6 0 -4.204573 -4.346916 -0.822679 17 6 0 -2.868712 -4.399747 -0.421752 18 6 0 -2.244655 -3.266681 0.100969 19 1 0 -1.211000 -3.309115 0.427834 20 1 0 -2.308942 -5.327375 -0.511733 21 1 0 -4.691351 -5.229207 -1.229906 22 1 0 -5.953463 -3.096123 -0.991201 23 1 0 -4.848555 -1.094737 -0.075154 24 7 0 -0.794015 -0.920533 0.780430 25 6 0 -0.224811 -0.691430 -0.547860 26 6 0 1.259928 -1.055345 -0.548253 27 7 0 1.983192 -0.268315 0.452926 28 6 0 1.405055 -0.503131 1.776269 29 6 0 -0.078767 -0.135631 1.784737 30 1 0 -0.177163 0.952195 1.617498 31 1 0 -0.497788 -0.361958 2.772754 32 1 0 1.933233 0.121529 2.506260 33 1 0 1.515149 -1.559233 2.091759 34 6 0 3.426780 -0.494523 0.419178 35 6 0 4.097160 0.300009 -0.710802 36 8 0 5.490658 0.032381 -0.817331 37 6 0 6.283686 0.687416 0.138936 38 6 0 7.766712 0.550576 -0.163850 39 8 0 8.031049 -0.068776 -1.329239 40 1 0 9.004637 -0.085888 -1.400961 41 8 0 8.623771 0.972058 0.581514 42 1 0 6.065260 1.767964 0.176507 43 1 0 6.138541 0.298026 1.158149 44 1 0 3.679501 0.019558 -1.681908 45 1 0 3.913487 1.375285 -0.563863 46 1 0 3.839923 -0.163860 1.379377 47 1 0 3.688031 -1.564019 0.311366 48 1 0 1.671925 -0.848680 -1.541431 49 1 0 1.370972 -2.141753 -0.360533 50 1 0 -0.749524 -1.323344 -1.271850 51 1 0 -0.331213 0.358766 -0.870641 52 1 0 -2.465915 -0.936226 1.959736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2129825 0.0670144 0.0544971 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2477.1123348052 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000636 0.000022 0.000122 Ang= -0.07 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63055666 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002545 0.000042765 -0.000025766 2 6 -0.000012902 -0.000006348 0.000008313 3 6 0.000000690 0.000012011 0.000001221 4 6 0.000011026 -0.000005227 -0.000007835 5 6 -0.000002825 -0.000007341 0.000050757 6 6 -0.000008006 -0.000003316 -0.000007000 7 6 0.000004887 0.000006643 -0.000008733 8 1 0.000005300 0.000000732 -0.000003099 9 1 -0.000001424 -0.000001690 -0.000001149 10 17 0.000001625 -0.000001198 -0.000041354 11 1 0.000000330 0.000000365 0.000001254 12 1 0.000001283 0.000005773 -0.000002947 13 6 -0.000008457 0.000008310 -0.000041620 14 6 -0.000009295 -0.000036496 0.000004371 15 6 0.000015371 0.000010238 0.000021025 16 6 -0.000006156 -0.000001909 -0.000035243 17 6 -0.000015188 -0.000027146 -0.000005984 18 6 -0.000001291 0.000014863 0.000007999 19 1 0.000000197 -0.000007129 0.000003906 20 1 0.000002817 0.000002455 -0.000001311 21 1 0.000013102 0.000014647 0.000013488 22 1 0.000000120 -0.000003358 -0.000007796 23 1 0.000002119 0.000011084 0.000003164 24 7 0.000032869 -0.000009150 0.000034909 25 6 0.000009544 -0.000001081 0.000000688 26 6 -0.000020391 -0.000031597 -0.000016892 27 7 -0.000010209 0.000017627 0.000024228 28 6 0.000023704 -0.000011518 -0.000007495 29 6 -0.000012541 -0.000022742 -0.000008186 30 1 0.000001028 0.000003518 0.000003697 31 1 0.000001112 0.000003210 0.000004714 32 1 0.000000704 -0.000001947 0.000003835 33 1 -0.000001163 0.000003457 0.000000654 34 6 0.000040541 -0.000006875 0.000027549 35 6 -0.000017593 0.000079228 -0.000047999 36 8 0.000300973 -0.000051531 0.000152148 37 6 -0.000374374 -0.000156453 -0.000228046 38 6 -0.000698003 -0.000140667 -0.000590238 39 8 0.000145601 0.000256247 0.000157388 40 1 0.000042290 0.000051253 0.000006798 41 8 0.000263871 -0.000171795 0.000280720 42 1 0.000174138 -0.000023052 0.000055051 43 1 0.000112691 0.000179905 0.000172974 44 1 0.000001341 -0.000005202 0.000001771 45 1 0.000008192 0.000019206 0.000031348 46 1 0.000000544 -0.000025443 0.000015031 47 1 -0.000019684 0.000005427 -0.000008842 48 1 -0.000000173 0.000003569 0.000002779 49 1 0.000002782 0.000003818 -0.000001602 50 1 -0.000001774 0.000005460 0.000001948 51 1 -0.000000458 -0.000006503 0.000004549 52 1 -0.000001431 0.000004903 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698003 RMS 0.000102149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868038 RMS 0.000090180 Search for a local minimum. Step number 16 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 15 16 DE= -1.24D-05 DEPred=-1.03D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 1.2174D+00 2.1244D-01 Trust test= 1.21D+00 RLast= 7.08D-02 DXMaxT set to 7.24D-01 ITU= 1 1 -1 1 1 1 1 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00002 0.00226 0.00282 0.00370 0.00714 Eigenvalues --- 0.00812 0.00992 0.01070 0.01168 0.01233 Eigenvalues --- 0.01355 0.01481 0.01626 0.01857 0.02081 Eigenvalues --- 0.02083 0.02111 0.02121 0.02129 0.02138 Eigenvalues --- 0.02140 0.02149 0.02151 0.02153 0.02156 Eigenvalues --- 0.02159 0.02160 0.02165 0.02193 0.02245 Eigenvalues --- 0.02503 0.02577 0.02897 0.04184 0.04449 Eigenvalues --- 0.04619 0.04676 0.04865 0.04961 0.05432 Eigenvalues --- 0.05520 0.05567 0.05711 0.05751 0.06188 Eigenvalues --- 0.06208 0.06231 0.06839 0.07202 0.07672 Eigenvalues --- 0.07847 0.08895 0.08975 0.09051 0.09064 Eigenvalues --- 0.09143 0.09272 0.09693 0.11741 0.11858 Eigenvalues --- 0.12667 0.12959 0.13994 0.14461 0.14596 Eigenvalues --- 0.15726 0.15953 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16018 0.16027 0.16051 0.16086 Eigenvalues --- 0.16155 0.16915 0.19629 0.20558 0.20623 Eigenvalues --- 0.21292 0.21734 0.22002 0.22014 0.22071 Eigenvalues --- 0.22754 0.23095 0.23331 0.23655 0.24548 Eigenvalues --- 0.24973 0.25011 0.25382 0.25813 0.26230 Eigenvalues --- 0.28107 0.28661 0.29033 0.29517 0.29913 Eigenvalues --- 0.31246 0.32011 0.32846 0.32869 0.32922 Eigenvalues --- 0.33103 0.33149 0.33213 0.33270 0.33479 Eigenvalues --- 0.33631 0.33733 0.34017 0.34026 0.34053 Eigenvalues --- 0.34165 0.34314 0.34359 0.34442 0.35033 Eigenvalues --- 0.35086 0.35136 0.35162 0.35384 0.35393 Eigenvalues --- 0.35403 0.35572 0.35976 0.36399 0.36531 Eigenvalues --- 0.36623 0.37891 0.38617 0.41848 0.41919 Eigenvalues --- 0.42098 0.42355 0.42567 0.44088 0.44615 Eigenvalues --- 0.45576 0.45962 0.46074 0.46212 0.46459 Eigenvalues --- 0.46526 0.46692 0.52162 0.56391 1.01225 Eigenvalue 1 is 2.44D-05 Eigenvector: D132 D134 D130 D133 D135 1 0.42054 0.41820 0.40736 0.36994 0.36760 D131 D127 D129 D128 D124 1 0.35675 0.15930 0.15069 0.14909 0.05869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.33556608D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.44808 -1.60933 0.33967 -0.88527 0.70685 Iteration 1 RMS(Cart)= 0.04092570 RMS(Int)= 0.00192850 Iteration 2 RMS(Cart)= 0.00275599 RMS(Int)= 0.00000970 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89635 0.00000 -0.00008 0.00004 -0.00004 2.89631 R2 2.90185 0.00003 -0.00007 0.00014 0.00006 2.90191 R3 2.79280 -0.00006 0.00026 -0.00034 -0.00008 2.79272 R4 2.07792 0.00000 0.00000 -0.00001 -0.00001 2.07791 R5 2.64724 0.00000 0.00000 0.00001 0.00001 2.64725 R6 2.65257 -0.00001 0.00005 -0.00007 -0.00002 2.65255 R7 2.63748 0.00000 0.00006 -0.00005 0.00001 2.63749 R8 2.05536 0.00000 0.00000 0.00001 0.00000 2.05536 R9 2.63130 0.00001 -0.00013 0.00013 0.00000 2.63130 R10 2.05021 0.00000 -0.00001 0.00000 0.00000 2.05021 R11 2.63522 0.00001 -0.00008 0.00009 0.00001 2.63523 R12 3.32553 -0.00004 0.00049 -0.00053 -0.00004 3.32549 R13 2.63434 0.00000 0.00001 -0.00001 0.00001 2.63434 R14 2.05031 0.00000 -0.00001 0.00000 -0.00001 2.05030 R15 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R16 2.64914 0.00002 -0.00010 0.00011 0.00001 2.64915 R17 2.64918 0.00000 0.00011 -0.00009 0.00002 2.64920 R18 2.63825 -0.00002 0.00008 -0.00009 0.00000 2.63824 R19 2.05159 0.00000 0.00003 -0.00001 0.00002 2.05161 R20 2.63617 0.00001 -0.00009 0.00010 0.00000 2.63617 R21 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R22 2.63754 -0.00001 0.00008 -0.00009 -0.00001 2.63754 R23 2.05383 -0.00002 0.00004 -0.00011 -0.00006 2.05377 R24 2.63651 0.00002 -0.00009 0.00010 0.00001 2.63652 R25 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R26 2.05023 -0.00001 -0.00001 -0.00001 -0.00002 2.05021 R27 2.76497 0.00000 0.00004 -0.00003 0.00001 2.76498 R28 2.76203 -0.00002 0.00011 -0.00015 -0.00005 2.76198 R29 2.88880 -0.00001 0.00002 -0.00002 0.00000 2.88880 R30 2.06906 0.00000 0.00005 -0.00004 0.00000 2.06906 R31 2.08592 0.00000 -0.00002 0.00003 0.00001 2.08592 R32 2.76759 0.00002 -0.00017 0.00020 0.00003 2.76762 R33 2.06910 0.00000 0.00000 0.00001 0.00001 2.06911 R34 2.09398 0.00000 0.00003 -0.00003 0.00001 2.09398 R35 2.76483 0.00002 -0.00010 0.00018 0.00008 2.76491 R36 2.76201 0.00000 -0.00007 0.00004 -0.00003 2.76198 R37 2.88878 -0.00001 -0.00001 -0.00002 -0.00003 2.88875 R38 2.07187 0.00000 -0.00001 0.00001 0.00000 2.07186 R39 2.09325 0.00000 0.00001 -0.00002 -0.00001 2.09325 R40 2.08814 0.00000 -0.00003 0.00004 0.00001 2.08815 R41 2.07266 0.00000 0.00000 0.00000 -0.00001 2.07265 R42 2.90154 0.00002 -0.00003 0.00002 -0.00001 2.90153 R43 2.07182 -0.00001 -0.00002 -0.00001 -0.00003 2.07180 R44 2.09043 0.00001 0.00015 0.00002 0.00016 2.09059 R45 2.68900 -0.00004 -0.00054 -0.00002 -0.00055 2.68845 R46 2.06676 0.00000 -0.00004 -0.00001 -0.00004 2.06672 R47 2.08003 0.00003 0.00024 0.00003 0.00027 2.08030 R48 2.65398 -0.00025 -0.00005 -0.00031 -0.00035 2.65363 R49 2.87199 0.00013 0.00083 -0.00060 0.00022 2.87221 R50 2.08445 0.00009 0.00133 0.00009 0.00142 2.08587 R51 2.07998 -0.00004 -0.00149 0.00012 -0.00137 2.07861 R52 2.54349 -0.00022 0.00025 -0.00030 -0.00005 2.54344 R53 2.28943 0.00000 -0.00017 0.00012 -0.00004 2.28939 R54 1.84508 0.00004 -0.00005 0.00008 0.00003 1.84512 A1 2.00004 -0.00001 0.00004 0.00000 0.00004 2.00008 A2 1.98618 -0.00003 -0.00004 -0.00016 -0.00020 1.98597 A3 1.84985 0.00001 0.00002 -0.00005 -0.00003 1.84982 A4 1.94370 0.00004 -0.00008 0.00023 0.00015 1.94385 A5 1.84851 -0.00001 0.00011 -0.00003 0.00008 1.84859 A6 1.81728 -0.00001 -0.00003 0.00001 -0.00002 1.81726 A7 2.08885 0.00001 -0.00001 -0.00001 -0.00002 2.08883 A8 2.13701 -0.00002 0.00005 -0.00004 0.00001 2.13702 A9 2.05593 0.00001 -0.00003 0.00003 0.00000 2.05593 A10 2.12461 0.00000 0.00003 -0.00001 0.00001 2.12463 A11 2.08537 0.00000 0.00004 -0.00003 0.00000 2.08538 A12 2.07318 0.00000 -0.00006 0.00005 -0.00002 2.07316 A13 2.07604 0.00000 -0.00009 0.00007 -0.00002 2.07602 A14 2.10862 0.00000 -0.00006 0.00006 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-0.00016 -0.00096 -0.00043 -0.00138 1.86178 A90 1.85595 -0.00022 0.00076 -0.00046 0.00030 1.85626 A91 1.86388 -0.00012 0.00021 -0.00015 0.00005 1.86393 A92 1.98840 0.00081 0.00017 0.00035 0.00059 1.98900 A93 2.13698 -0.00087 -0.00039 -0.00075 -0.00106 2.13592 A94 2.15778 0.00006 -0.00022 0.00040 0.00026 2.15803 A95 1.84159 -0.00010 -0.00030 0.00010 -0.00021 1.84139 D1 2.33208 0.00000 0.00099 -0.00019 0.00081 2.33289 D2 -0.86746 -0.00001 0.00095 -0.00045 0.00050 -0.86697 D3 -1.68610 0.00002 0.00088 -0.00001 0.00087 -1.68523 D4 1.39754 0.00001 0.00084 -0.00028 0.00056 1.39810 D5 0.30034 0.00000 0.00083 -0.00011 0.00072 0.30105 D6 -2.89920 0.00000 0.00079 -0.00038 0.00041 -2.89880 D7 -0.50794 -0.00001 -0.00083 0.00048 -0.00036 -0.50829 D8 2.72513 -0.00001 -0.00081 0.00046 -0.00035 2.72478 D9 -2.79372 0.00001 -0.00074 0.00049 -0.00024 -2.79396 D10 0.43934 0.00001 -0.00071 0.00047 -0.00024 0.43910 D11 1.52457 0.00000 -0.00072 0.00040 -0.00032 1.52425 D12 -1.52555 0.00000 -0.00070 0.00038 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0.00252 D31 0.00529 0.00000 0.00002 -0.00008 -0.00005 0.00524 D32 3.14001 0.00000 0.00006 0.00007 0.00013 3.14014 D33 -3.13173 0.00000 0.00001 -0.00014 -0.00013 -3.13186 D34 0.00299 0.00000 0.00004 0.00000 0.00005 0.00303 D35 -0.00385 0.00000 -0.00005 0.00011 0.00006 -0.00379 D36 3.13254 0.00000 -0.00005 0.00017 0.00012 3.13266 D37 -3.13857 0.00000 -0.00008 -0.00004 -0.00012 -3.13869 D38 -0.00218 0.00000 -0.00009 0.00002 -0.00007 -0.00225 D39 -0.00245 0.00000 0.00005 0.00004 0.00009 -0.00236 D40 3.11659 0.00000 0.00012 0.00002 0.00014 3.11673 D41 -3.13881 0.00000 0.00005 -0.00001 0.00003 -3.13877 D42 -0.01976 0.00000 0.00012 -0.00003 0.00008 -0.01968 D43 -3.06621 0.00000 -0.00006 0.00015 0.00009 -3.06612 D44 0.07261 0.00000 -0.00012 0.00023 0.00011 0.07272 D45 -0.01437 0.00000 -0.00008 0.00017 0.00009 -0.01428 D46 3.12445 0.00000 -0.00013 0.00025 0.00011 3.12456 D47 3.07253 -0.00001 0.00004 -0.00013 -0.00009 3.07244 D48 -0.06296 0.00000 0.00012 -0.00012 0.00001 -0.06295 D49 0.01970 0.00000 0.00006 -0.00014 -0.00009 0.01961 D50 -3.11579 0.00000 0.00014 -0.00013 0.00001 -3.11578 D51 -0.00011 0.00000 0.00003 -0.00006 -0.00002 -0.00013 D52 -3.14031 0.00000 0.00010 -0.00014 -0.00004 -3.14035 D53 -3.13894 0.00000 0.00009 -0.00014 -0.00004 -3.13898 D54 0.00404 0.00000 0.00015 -0.00022 -0.00006 0.00398 D55 0.00955 0.00000 0.00003 -0.00008 -0.00005 0.00950 D56 -3.13636 0.00000 -0.00002 0.00003 0.00001 -3.13635 D57 -3.13344 0.00000 -0.00004 0.00000 -0.00003 -3.13347 D58 0.00383 0.00000 -0.00008 0.00011 0.00003 0.00386 D59 -0.00425 0.00000 -0.00005 0.00010 0.00006 -0.00420 D60 3.13308 0.00000 -0.00011 0.00012 0.00001 3.13308 D61 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D62 -0.00420 0.00000 -0.00007 0.00001 -0.00005 -0.00425 D63 -0.01060 0.00000 0.00000 0.00001 0.00001 -0.01059 D64 3.12478 0.00000 -0.00009 0.00000 -0.00009 3.12469 D65 3.13523 0.00000 0.00007 -0.00001 0.00006 3.13529 D66 -0.01258 0.00000 -0.00002 -0.00002 -0.00004 -0.01261 D67 -2.96089 0.00000 -0.00052 0.00026 -0.00026 -2.96115 D68 -0.87512 0.00000 -0.00078 0.00045 -0.00033 -0.87545 D69 1.21043 -0.00001 -0.00077 0.00038 -0.00039 1.21004 D70 1.01294 0.00001 -0.00029 0.00025 -0.00004 1.01290 D71 3.09872 0.00000 -0.00056 0.00044 -0.00012 3.09860 D72 -1.09892 0.00000 -0.00054 0.00037 -0.00017 -1.09910 D73 2.94160 0.00000 0.00044 -0.00020 0.00024 2.94184 D74 -1.22275 0.00000 0.00045 -0.00022 0.00023 -1.22252 D75 0.85864 0.00000 0.00049 -0.00026 0.00022 0.85886 D76 -1.01507 -0.00001 0.00017 -0.00012 0.00004 -1.01503 D77 1.10377 -0.00001 0.00018 -0.00015 0.00003 1.10380 D78 -3.09803 -0.00001 0.00021 -0.00019 0.00002 -3.09801 D79 -1.01531 0.00001 0.00035 -0.00028 0.00007 -1.01524 D80 -3.11263 0.00001 0.00021 -0.00011 0.00010 -3.11252 D81 1.12692 0.00000 0.00035 -0.00032 0.00004 1.12695 D82 -3.09824 0.00000 0.00050 -0.00043 0.00006 -3.09817 D83 1.08763 0.00000 0.00036 -0.00026 0.00010 1.08773 D84 -0.95601 0.00000 0.00050 -0.00047 0.00003 -0.95598 D85 1.13266 0.00000 0.00059 -0.00041 0.00018 1.13284 D86 -0.96466 0.00000 0.00046 -0.00024 0.00021 -0.96444 D87 -3.00830 0.00000 0.00060 -0.00045 0.00015 -3.00815 D88 1.01607 0.00000 -0.00013 0.00011 -0.00002 1.01605 D89 -3.05734 -0.00001 0.00021 -0.00040 -0.00019 -3.05753 D90 3.10572 0.00000 -0.00005 0.00008 0.00003 3.10575 D91 -0.96768 -0.00001 0.00029 -0.00043 -0.00014 -0.96783 D92 -1.10685 0.00000 -0.00010 0.00003 -0.00006 -1.10692 D93 1.10292 -0.00001 0.00024 -0.00048 -0.00024 1.10268 D94 -1.01641 0.00000 -0.00004 0.00003 -0.00001 -1.01642 D95 -3.10484 0.00000 -0.00006 0.00007 0.00001 -3.10483 D96 1.10365 0.00000 -0.00006 0.00009 0.00004 1.10369 D97 3.05548 0.00000 -0.00033 0.00041 0.00008 3.05556 D98 0.96705 0.00000 -0.00034 0.00044 0.00010 0.96715 D99 -1.10765 0.00000 -0.00034 0.00047 0.00013 -1.10752 D100 1.39178 0.00002 0.00252 -0.00064 0.00188 1.39366 D101 -2.80529 0.00002 0.00242 -0.00074 0.00168 -2.80361 D102 -0.75485 0.00001 0.00245 -0.00059 0.00186 -0.75299 D103 -2.71015 0.00001 0.00286 -0.00107 0.00179 -2.70836 D104 -0.62404 0.00001 0.00276 -0.00117 0.00159 -0.62245 D105 1.42640 0.00001 0.00279 -0.00101 0.00178 1.42818 D106 1.01869 0.00000 -0.00007 0.00003 -0.00004 1.01865 D107 -1.13730 0.00000 -0.00006 0.00003 -0.00003 -1.13733 D108 3.09842 0.00000 -0.00017 0.00017 0.00000 3.09842 D109 3.10296 0.00000 0.00000 -0.00004 -0.00004 3.10292 D110 0.94697 0.00000 0.00000 -0.00004 -0.00003 0.94694 D111 -1.10050 0.00000 -0.00010 0.00010 0.00000 -1.10050 D112 -1.13093 0.00000 -0.00011 0.00004 -0.00007 -1.13100 D113 2.99627 0.00000 -0.00010 0.00004 -0.00006 2.99621 D114 0.94880 0.00000 -0.00021 0.00018 -0.00003 0.94877 D115 -3.07757 0.00000 0.00559 -0.00107 0.00452 -3.07305 D116 -1.03046 0.00001 0.00618 -0.00089 0.00528 -1.02518 D117 1.04182 0.00000 0.00619 -0.00083 0.00536 1.04718 D118 1.13116 0.00000 0.00566 -0.00095 0.00471 1.13586 D119 -3.10492 0.00002 0.00624 -0.00077 0.00547 -3.09945 D120 -1.03264 0.00001 0.00625 -0.00071 0.00554 -1.02710 D121 -0.89495 0.00000 0.00554 -0.00100 0.00454 -0.89041 D122 1.15216 0.00001 0.00612 -0.00082 0.00530 1.15746 D123 -3.05875 0.00001 0.00614 -0.00076 0.00538 -3.05337 D124 -1.36351 0.00005 0.01588 0.00003 0.01590 -1.34761 D125 2.81445 0.00003 0.01517 -0.00010 0.01506 2.82952 D126 0.78684 0.00004 0.01553 0.00000 0.01552 0.80237 D127 -2.97597 0.00007 0.03840 0.00247 0.04088 -2.93509 D128 -0.88896 0.00020 0.03572 0.00220 0.03791 -0.85105 D129 1.21229 -0.00007 0.03548 0.00277 0.03825 1.25054 D130 0.08782 0.00010 0.12002 -0.00198 0.11803 0.20585 D131 -3.06057 -0.00008 0.10510 -0.00253 0.10258 -2.95799 D132 -2.04832 -0.00001 0.12370 -0.00227 0.12142 -1.92690 D133 1.08647 -0.00018 0.10878 -0.00282 0.10597 1.19244 D134 2.24967 0.00030 0.12355 -0.00169 0.12184 2.37151 D135 -0.89872 0.00012 0.10863 -0.00224 0.10640 -0.79232 D136 3.13718 -0.00010 -0.00949 0.00018 -0.00933 3.12785 D137 0.00248 0.00008 0.00557 0.00074 0.00634 0.00882 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.393131 0.001800 NO RMS Displacement 0.041027 0.001200 NO Predicted change in Energy=-4.406451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271274 -0.842595 0.879424 2 6 0 -2.842229 0.517653 0.463739 3 6 0 -3.129829 1.477652 1.442570 4 6 0 -3.582994 2.754543 1.107660 5 6 0 -3.751632 3.078932 -0.235907 6 6 0 -3.480377 2.146694 -1.236900 7 6 0 -3.030383 0.876417 -0.880201 8 1 0 -2.843580 0.148232 -1.663584 9 1 0 -3.624228 2.410639 -2.279400 10 17 0 -4.324257 4.683300 -0.677393 11 1 0 -3.805794 3.485055 1.878224 12 1 0 -3.005391 1.224928 2.493106 13 6 0 -2.947100 -2.049982 0.213375 14 6 0 -4.290685 -2.004633 -0.184072 15 6 0 -4.921993 -3.134895 -0.706610 16 6 0 -4.220974 -4.333343 -0.841968 17 6 0 -2.886026 -4.393138 -0.438994 18 6 0 -2.258185 -3.264568 0.088912 19 1 0 -1.225302 -3.312470 0.417427 20 1 0 -2.329941 -5.322742 -0.531379 21 1 0 -4.710684 -5.212093 -1.253223 22 1 0 -5.964380 -3.074705 -1.008942 23 1 0 -4.852789 -1.081240 -0.083810 24 7 0 -0.799177 -0.926715 0.780028 25 6 0 -0.226476 -0.695114 -0.546331 26 6 0 1.256880 -1.064630 -0.545102 27 7 0 1.981089 -0.283890 0.460334 28 6 0 1.399412 -0.521219 1.781723 29 6 0 -0.083008 -0.148142 1.788560 30 1 0 -0.176954 0.940648 1.625030 31 1 0 -0.504856 -0.376384 2.774928 32 1 0 1.928467 0.098853 2.514982 33 1 0 1.504930 -1.578828 2.093692 34 6 0 3.423838 -0.515594 0.428817 35 6 0 4.099887 0.282361 -0.695348 36 8 0 5.491265 0.006760 -0.805303 37 6 0 6.288142 0.632833 0.166759 38 6 0 7.768204 0.540652 -0.166480 39 8 0 8.021219 0.115770 -1.418273 40 1 0 8.994010 0.115160 -1.502061 41 8 0 8.631901 0.848615 0.625286 42 1 0 6.049579 1.706964 0.254439 43 1 0 6.168841 0.197831 1.169972 44 1 0 3.679801 0.012729 -1.668444 45 1 0 3.924445 1.357936 -0.539709 46 1 0 3.835944 -0.191477 1.391674 47 1 0 3.681218 -1.585593 0.315928 48 1 0 1.671718 -0.855969 -1.536684 49 1 0 1.363545 -2.152103 -0.361027 50 1 0 -0.752054 -1.322544 -1.273589 51 1 0 -0.328374 0.356565 -0.865730 52 1 0 -2.473458 -0.939732 1.955884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2126398 0.0669942 0.0545268 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2476.9914463288 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003132 0.000034 0.000954 Ang= -0.38 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63059531 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002555 0.000020200 -0.000024241 2 6 -0.000011061 0.000000196 0.000015021 3 6 0.000005203 -0.000001376 0.000007526 4 6 0.000003856 -0.000002025 -0.000021452 5 6 -0.000007467 0.000002864 0.000050172 6 6 0.000000922 -0.000002547 -0.000012825 7 6 0.000003607 -0.000003062 -0.000003026 8 1 0.000000466 -0.000002810 -0.000001849 9 1 -0.000000178 -0.000001670 0.000000696 10 17 0.000000517 -0.000005651 -0.000028814 11 1 -0.000000418 -0.000001029 0.000001848 12 1 0.000001022 -0.000001200 0.000000104 13 6 -0.000002760 0.000020730 -0.000030798 14 6 -0.000007091 -0.000031076 0.000004099 15 6 0.000016355 0.000012382 0.000021366 16 6 -0.000001311 0.000012754 -0.000025634 17 6 -0.000009589 -0.000021753 -0.000003439 18 6 0.000014604 0.000013505 0.000026483 19 1 0.000000348 0.000000647 -0.000006103 20 1 0.000001870 0.000003932 -0.000001479 21 1 0.000002732 -0.000001110 0.000001046 22 1 -0.000000235 -0.000002482 -0.000006865 23 1 0.000001556 0.000001799 -0.000003081 24 7 0.000010634 -0.000014389 0.000021106 25 6 -0.000002450 0.000003000 -0.000008295 26 6 -0.000005655 -0.000016413 -0.000006096 27 7 -0.000011974 0.000003338 0.000010082 28 6 0.000017967 -0.000006112 -0.000003587 29 6 -0.000015801 -0.000002018 -0.000009303 30 1 0.000001937 0.000000327 0.000000246 31 1 0.000001511 0.000001366 0.000002706 32 1 -0.000003075 0.000000803 0.000002271 33 1 -0.000000737 0.000003007 0.000002982 34 6 0.000018109 0.000012541 0.000007176 35 6 -0.000001046 0.000012821 0.000016489 36 8 0.000157035 0.000006472 0.000037779 37 6 -0.000178229 -0.000071477 -0.000122008 38 6 -0.000340122 -0.000182939 -0.000247739 39 8 0.000151068 0.000119338 0.000104476 40 1 -0.000002972 0.000024810 0.000008483 41 8 0.000118293 0.000062103 0.000077101 42 1 0.000058377 -0.000009072 0.000060167 43 1 0.000029047 0.000060694 0.000076351 44 1 -0.000002499 -0.000006908 -0.000002164 45 1 0.000003627 -0.000002969 0.000008915 46 1 -0.000014117 -0.000005758 -0.000002113 47 1 -0.000003862 -0.000001143 0.000004546 48 1 -0.000001804 0.000003562 -0.000000534 49 1 0.000003236 0.000001469 0.000002698 50 1 0.000003218 -0.000002534 0.000002712 51 1 0.000001058 0.000001662 0.000000122 52 1 -0.000001169 -0.000006801 -0.000003324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340122 RMS 0.000050230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252087 RMS 0.000032183 Search for a local minimum. Step number 17 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.87D-05 DEPred=-4.41D-05 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.2174D+00 8.6063D-01 Trust test= 8.77D-01 RLast= 2.87D-01 DXMaxT set to 8.61D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00012 0.00202 0.00261 0.00302 0.00711 Eigenvalues --- 0.00810 0.00986 0.01039 0.01169 0.01233 Eigenvalues --- 0.01321 0.01470 0.01626 0.01855 0.02080 Eigenvalues --- 0.02083 0.02109 0.02121 0.02128 0.02138 Eigenvalues --- 0.02140 0.02147 0.02149 0.02151 0.02156 Eigenvalues --- 0.02157 0.02159 0.02160 0.02171 0.02244 Eigenvalues --- 0.02412 0.02570 0.02897 0.04184 0.04309 Eigenvalues --- 0.04449 0.04675 0.04856 0.04959 0.05430 Eigenvalues --- 0.05516 0.05566 0.05706 0.05735 0.06187 Eigenvalues --- 0.06206 0.06230 0.06835 0.07157 0.07561 Eigenvalues --- 0.07890 0.08892 0.08972 0.09051 0.09059 Eigenvalues --- 0.09142 0.09259 0.09691 0.11743 0.11822 Eigenvalues --- 0.12667 0.12944 0.13981 0.14447 0.14578 Eigenvalues --- 0.15142 0.15942 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16017 0.16027 0.16047 0.16087 Eigenvalues --- 0.16154 0.16917 0.19481 0.19669 0.20563 Eigenvalues --- 0.20726 0.21497 0.22002 0.22014 0.22069 Eigenvalues --- 0.22670 0.23102 0.23323 0.23497 0.24427 Eigenvalues --- 0.24973 0.25006 0.25370 0.25628 0.26391 Eigenvalues --- 0.28115 0.28595 0.29036 0.29519 0.29965 Eigenvalues --- 0.31018 0.32065 0.32840 0.32868 0.32924 Eigenvalues --- 0.33048 0.33144 0.33209 0.33276 0.33542 Eigenvalues --- 0.33633 0.33725 0.33987 0.34020 0.34033 Eigenvalues --- 0.34060 0.34312 0.34322 0.34423 0.34887 Eigenvalues --- 0.35075 0.35136 0.35162 0.35384 0.35392 Eigenvalues --- 0.35401 0.35521 0.35822 0.36452 0.36472 Eigenvalues --- 0.36569 0.37925 0.38467 0.41852 0.41924 Eigenvalues --- 0.42086 0.42279 0.42698 0.44589 0.44645 Eigenvalues --- 0.45568 0.45986 0.46167 0.46238 0.46507 Eigenvalues --- 0.46586 0.46710 0.52170 0.56223 1.01367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.46742405D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28434 -0.14308 -0.21189 0.17961 -0.10899 Iteration 1 RMS(Cart)= 0.03400821 RMS(Int)= 0.00138156 Iteration 2 RMS(Cart)= 0.00195917 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89631 0.00002 -0.00016 0.00019 0.00002 2.89634 R2 2.90191 -0.00001 0.00002 -0.00011 -0.00010 2.90182 R3 2.79272 -0.00002 0.00032 -0.00017 0.00015 2.79287 R4 2.07791 0.00000 -0.00001 0.00001 0.00001 2.07791 R5 2.64725 0.00000 -0.00001 0.00002 0.00001 2.64726 R6 2.65255 0.00000 0.00006 -0.00004 0.00002 2.65257 R7 2.63749 0.00000 0.00009 -0.00007 0.00002 2.63750 R8 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R9 2.63130 0.00001 -0.00018 0.00014 -0.00004 2.63126 R10 2.05021 0.00000 -0.00002 0.00002 0.00000 2.05020 R11 2.63523 0.00000 -0.00010 0.00007 -0.00003 2.63519 R12 3.32549 -0.00003 0.00065 -0.00050 0.00015 3.32564 R13 2.63434 0.00000 0.00003 -0.00002 0.00001 2.63435 R14 2.05030 0.00000 -0.00002 0.00002 0.00000 2.05030 R15 2.05176 0.00000 0.00000 0.00001 0.00001 2.05176 R16 2.64915 0.00002 -0.00020 0.00019 -0.00001 2.64914 R17 2.64920 -0.00002 0.00024 -0.00024 0.00000 2.64920 R18 2.63824 -0.00002 0.00018 -0.00018 0.00001 2.63825 R19 2.05161 0.00000 0.00003 -0.00002 0.00001 2.05162 R20 2.63617 0.00002 -0.00019 0.00018 -0.00001 2.63616 R21 2.05416 0.00000 -0.00001 0.00000 0.00000 2.05415 R22 2.63754 -0.00001 0.00017 -0.00016 0.00001 2.63755 R23 2.05377 0.00000 0.00003 0.00000 0.00004 2.05380 R24 2.63652 0.00001 -0.00017 0.00015 -0.00002 2.63650 R25 2.05445 0.00000 0.00000 0.00000 0.00000 2.05444 R26 2.05021 0.00000 -0.00002 0.00003 0.00001 2.05022 R27 2.76498 0.00000 -0.00002 0.00005 0.00003 2.76501 R28 2.76198 -0.00001 0.00015 -0.00009 0.00005 2.76203 R29 2.88880 -0.00001 0.00008 -0.00009 -0.00001 2.88879 R30 2.06906 0.00000 0.00005 -0.00003 0.00002 2.06908 R31 2.08592 0.00000 -0.00003 0.00001 -0.00002 2.08591 R32 2.76762 0.00001 -0.00027 0.00024 -0.00003 2.76758 R33 2.06911 0.00000 0.00000 0.00000 0.00001 2.06912 R34 2.09398 0.00000 0.00005 -0.00005 0.00000 2.09398 R35 2.76491 0.00001 -0.00013 0.00011 -0.00001 2.76489 R36 2.76198 0.00001 -0.00007 0.00007 0.00000 2.76198 R37 2.88875 0.00000 -0.00004 0.00006 0.00002 2.88877 R38 2.07186 0.00000 -0.00001 0.00000 -0.00001 2.07186 R39 2.09325 0.00000 0.00002 -0.00004 -0.00001 2.09323 R40 2.08815 0.00000 -0.00003 0.00002 -0.00001 2.08814 R41 2.07265 0.00000 -0.00001 0.00001 0.00000 2.07265 R42 2.90153 0.00000 -0.00007 -0.00003 -0.00010 2.90143 R43 2.07180 -0.00001 -0.00004 0.00001 -0.00004 2.07176 R44 2.09059 0.00000 0.00014 -0.00005 0.00009 2.09068 R45 2.68845 0.00002 -0.00042 0.00009 -0.00034 2.68811 R46 2.06672 0.00000 -0.00001 -0.00001 -0.00002 2.06670 R47 2.08030 0.00001 0.00022 -0.00006 0.00016 2.08046 R48 2.65363 -0.00012 0.00007 -0.00019 -0.00012 2.65350 R49 2.87221 0.00007 0.00022 0.00015 0.00036 2.87258 R50 2.08587 0.00007 0.00113 0.00006 0.00118 2.08705 R51 2.07861 -0.00003 -0.00116 -0.00003 -0.00119 2.07741 R52 2.54344 -0.00015 0.00016 -0.00016 0.00000 2.54344 R53 2.28939 0.00011 -0.00009 0.00013 0.00004 2.28943 R54 1.84512 0.00002 -0.00002 0.00001 -0.00001 1.84510 A1 2.00008 0.00000 0.00009 -0.00011 -0.00002 2.00006 A2 1.98597 0.00001 -0.00014 0.00025 0.00012 1.98609 A3 1.84982 0.00001 -0.00007 0.00010 0.00003 1.84985 A4 1.94385 -0.00001 0.00008 -0.00024 -0.00015 1.94369 A5 1.84859 -0.00001 0.00015 -0.00021 -0.00006 1.84853 A6 1.81726 0.00000 -0.00012 0.00023 0.00011 1.81737 A7 2.08883 0.00002 -0.00005 0.00007 0.00003 2.08885 A8 2.13702 -0.00002 0.00008 -0.00006 0.00002 2.13704 A9 2.05593 0.00000 -0.00004 0.00001 -0.00003 2.05590 A10 2.12463 0.00000 0.00005 -0.00004 0.00001 2.12463 A11 2.08538 0.00000 0.00004 -0.00001 0.00003 2.08541 A12 2.07316 0.00000 -0.00009 0.00005 -0.00004 2.07312 A13 2.07602 0.00001 -0.00015 0.00014 0.00000 2.07601 A14 2.10861 0.00000 -0.00009 0.00005 -0.00004 2.10858 A15 2.09855 -0.00001 0.00024 -0.00019 0.00004 2.09859 A16 2.10986 -0.00001 0.00024 -0.00022 0.00002 2.10988 A17 2.08734 0.00001 -0.00009 0.00009 0.00000 2.08734 A18 2.08597 0.00000 -0.00015 0.00012 -0.00002 2.08595 A19 2.08092 0.00000 -0.00012 0.00011 -0.00001 2.08090 A20 2.09589 0.00000 0.00018 -0.00014 0.00004 2.09593 A21 2.10637 0.00000 -0.00006 0.00003 -0.00003 2.10634 A22 2.11900 0.00000 0.00001 0.00000 0.00002 2.11902 A23 2.09017 0.00000 0.00006 -0.00004 0.00003 2.09019 A24 2.07380 0.00000 -0.00007 0.00003 -0.00004 2.07376 A25 2.11687 0.00000 0.00013 -0.00009 0.00004 2.11691 A26 2.09837 0.00000 -0.00003 -0.00001 -0.00004 2.09833 A27 2.06444 0.00000 -0.00010 0.00008 -0.00001 2.06443 A28 2.10984 0.00000 0.00009 -0.00008 0.00001 2.10986 A29 2.09158 0.00000 0.00016 -0.00009 0.00006 2.09164 A30 2.08176 0.00000 -0.00025 0.00017 -0.00008 2.08168 A31 2.09971 0.00000 -0.00002 0.00002 0.00000 2.09971 A32 2.08622 0.00000 -0.00015 0.00013 -0.00002 2.08619 A33 2.09726 -0.00001 0.00017 -0.00015 0.00003 2.09728 A34 2.08223 0.00000 -0.00002 0.00001 -0.00001 2.08222 A35 2.10008 0.00000 0.00013 -0.00011 0.00002 2.10010 A36 2.10086 0.00000 -0.00011 0.00010 -0.00001 2.10085 A37 2.10018 0.00000 0.00003 -0.00002 0.00001 2.10019 A38 2.09592 0.00000 -0.00013 0.00012 -0.00001 2.09592 A39 2.08707 0.00000 0.00010 -0.00010 0.00000 2.08707 A40 2.10980 0.00000 0.00002 -0.00002 0.00000 2.10980 A41 2.07055 0.00001 -0.00012 0.00013 0.00001 2.07056 A42 2.10282 0.00000 0.00010 -0.00011 -0.00001 2.10281 A43 2.02846 -0.00001 -0.00022 0.00020 -0.00002 2.02843 A44 1.99474 0.00001 -0.00028 0.00045 0.00018 1.99492 A45 1.92773 0.00000 0.00011 0.00001 0.00012 1.92785 A46 1.91858 0.00000 0.00009 -0.00006 0.00003 1.91861 A47 1.90025 0.00000 -0.00005 0.00001 -0.00005 1.90020 A48 1.95733 0.00000 0.00012 -0.00006 0.00007 1.95740 A49 1.90478 0.00000 -0.00024 0.00018 -0.00006 1.90471 A50 1.89664 0.00000 0.00007 -0.00004 0.00003 1.89667 A51 1.88543 0.00000 0.00000 -0.00002 -0.00002 1.88541 A52 1.92999 0.00000 0.00005 0.00003 0.00008 1.93007 A53 1.89742 0.00000 -0.00017 0.00023 0.00006 1.89748 A54 1.90791 0.00000 -0.00001 -0.00004 -0.00004 1.90786 A55 1.91004 0.00000 0.00004 -0.00003 0.00001 1.91005 A56 1.94070 0.00000 0.00011 -0.00017 -0.00006 1.94064 A57 1.87653 0.00000 -0.00003 -0.00002 -0.00005 1.87648 A58 1.91447 0.00000 0.00019 -0.00012 0.00008 1.91455 A59 1.97013 -0.00001 0.00032 -0.00038 -0.00006 1.97007 A60 1.96730 0.00001 0.00007 0.00006 0.00013 1.96743 A61 1.92835 0.00000 0.00003 -0.00005 -0.00002 1.92833 A62 1.89698 0.00000 0.00005 -0.00006 -0.00001 1.89697 A63 1.95126 0.00000 0.00007 -0.00006 0.00001 1.95128 A64 1.90385 0.00000 -0.00001 0.00003 0.00002 1.90387 A65 1.90090 0.00000 -0.00006 0.00007 0.00001 1.90090 A66 1.88143 0.00000 -0.00008 0.00006 -0.00002 1.88141 A67 1.91993 0.00000 -0.00005 0.00005 -0.00001 1.91992 A68 1.96178 0.00000 -0.00002 0.00005 0.00003 1.96181 A69 1.89783 0.00000 -0.00008 0.00005 -0.00003 1.89780 A70 1.89891 0.00000 0.00007 -0.00004 0.00003 1.89895 A71 1.90310 0.00000 0.00002 -0.00004 -0.00002 1.90308 A72 1.88119 0.00000 0.00006 -0.00007 -0.00001 1.88118 A73 1.94769 -0.00001 -0.00014 -0.00016 -0.00030 1.94739 A74 1.88099 0.00001 -0.00003 0.00031 0.00028 1.88127 A75 1.96620 -0.00001 -0.00002 -0.00005 -0.00008 1.96613 A76 1.90060 -0.00001 -0.00003 -0.00006 -0.00008 1.90052 A77 1.90234 0.00001 0.00027 -0.00010 0.00017 1.90250 A78 1.86304 0.00000 -0.00005 0.00007 0.00002 1.86306 A79 1.96766 0.00003 0.00127 -0.00023 0.00103 1.96869 A80 1.93285 0.00000 0.00007 -0.00006 0.00000 1.93285 A81 1.91143 -0.00002 -0.00054 0.00019 -0.00035 1.91108 A82 1.83292 -0.00002 -0.00029 0.00009 -0.00020 1.83272 A83 1.93485 0.00000 -0.00081 0.00014 -0.00068 1.93417 A84 1.88122 0.00001 0.00029 -0.00013 0.00017 1.88139 A85 1.99888 0.00004 0.00074 0.00053 0.00127 2.00015 A86 1.95389 0.00021 -0.00062 0.00006 -0.00056 1.95333 A87 1.94572 -0.00005 -0.00210 0.00013 -0.00196 1.94376 A88 1.97522 -0.00002 0.00193 -0.00028 0.00165 1.97687 A89 1.86178 -0.00006 -0.00086 0.00006 -0.00079 1.86100 A90 1.85626 -0.00006 0.00080 0.00004 0.00085 1.85710 A91 1.86393 -0.00004 0.00087 -0.00002 0.00085 1.86478 A92 1.98900 0.00025 -0.00077 0.00003 -0.00074 1.98825 A93 2.13592 -0.00022 0.00053 0.00016 0.00069 2.13661 A94 2.15803 -0.00004 -0.00009 -0.00019 -0.00028 2.15775 A95 1.84139 -0.00001 0.00012 0.00005 0.00017 1.84156 D1 2.33289 0.00000 0.00033 -0.00006 0.00027 2.33316 D2 -0.86697 0.00000 0.00015 0.00039 0.00054 -0.86643 D3 -1.68523 0.00000 0.00040 -0.00026 0.00014 -1.68510 D4 1.39810 0.00000 0.00023 0.00018 0.00040 1.39850 D5 0.30105 0.00001 0.00015 0.00020 0.00034 0.30140 D6 -2.89880 0.00001 -0.00003 0.00064 0.00061 -2.89819 D7 -0.50829 0.00000 0.00014 -0.00091 -0.00077 -0.50906 D8 2.72478 0.00000 0.00013 -0.00075 -0.00062 2.72416 D9 -2.79396 -0.00001 0.00018 -0.00094 -0.00077 -2.79473 D10 0.43910 0.00000 0.00017 -0.00079 -0.00061 0.43849 D11 1.52425 0.00000 0.00020 -0.00099 -0.00079 1.52346 D12 -1.52587 0.00000 0.00019 -0.00083 -0.00064 -1.52650 D13 -1.03547 0.00001 -0.00004 0.00097 0.00094 -1.03453 D14 1.24239 0.00002 -0.00038 0.00166 0.00127 1.24366 D15 1.25745 0.00001 0.00004 0.00082 0.00087 1.25832 D16 -2.74788 0.00001 -0.00030 0.00151 0.00120 -2.74667 D17 -3.04110 0.00000 0.00018 0.00060 0.00078 -3.04032 D18 -0.76325 0.00000 -0.00016 0.00128 0.00112 -0.76212 D19 3.08076 0.00000 -0.00006 0.00005 -0.00001 3.08076 D20 -0.06854 0.00000 -0.00020 0.00012 -0.00007 -0.06861 D21 -0.00525 0.00000 0.00011 -0.00037 -0.00026 -0.00551 D22 3.12863 0.00000 -0.00004 -0.00029 -0.00033 3.12831 D23 -3.07763 0.00000 0.00006 -0.00008 -0.00002 -3.07765 D24 0.08667 0.00000 -0.00005 -0.00006 -0.00011 0.08656 D25 0.00675 0.00000 -0.00012 0.00035 0.00024 0.00698 D26 -3.11214 0.00000 -0.00023 0.00038 0.00015 -3.11199 D27 -0.00061 0.00000 -0.00006 0.00017 0.00011 -0.00050 D28 3.13646 0.00000 0.00002 0.00001 0.00003 3.13649 D29 -3.13455 0.00000 0.00008 0.00009 0.00018 -3.13437 D30 0.00252 0.00000 0.00016 -0.00007 0.00010 0.00262 D31 0.00524 0.00000 0.00001 0.00006 0.00008 0.00531 D32 3.14014 0.00000 0.00013 -0.00025 -0.00012 3.14001 D33 -3.13186 0.00000 -0.00006 0.00022 0.00016 -3.13171 D34 0.00303 0.00000 0.00005 -0.00009 -0.00004 0.00299 D35 -0.00379 0.00000 -0.00002 -0.00007 -0.00010 -0.00389 D36 3.13266 0.00000 -0.00002 -0.00013 -0.00014 3.13252 D37 -3.13869 0.00000 -0.00014 0.00024 0.00010 -3.13859 D38 -0.00225 0.00000 -0.00013 0.00018 0.00006 -0.00219 D39 -0.00236 0.00000 0.00008 -0.00014 -0.00006 -0.00242 D40 3.11673 0.00000 0.00019 -0.00016 0.00002 3.11676 D41 -3.13877 0.00000 0.00007 -0.00009 -0.00002 -3.13879 D42 -0.01968 0.00000 0.00018 -0.00011 0.00007 -0.01961 D43 -3.06612 0.00000 -0.00011 0.00013 0.00002 -3.06611 D44 0.07272 0.00000 -0.00024 0.00022 -0.00002 0.07270 D45 -0.01428 0.00000 -0.00010 -0.00003 -0.00013 -0.01441 D46 3.12456 0.00000 -0.00023 0.00007 -0.00017 3.12440 D47 3.07244 0.00000 0.00006 -0.00007 -0.00002 3.07242 D48 -0.06295 0.00000 0.00002 0.00000 0.00002 -0.06293 D49 0.01961 0.00000 0.00004 0.00009 0.00013 0.01974 D50 -3.11578 0.00000 0.00000 0.00016 0.00016 -3.11562 D51 -0.00013 0.00000 0.00008 -0.00003 0.00005 -0.00008 D52 -3.14035 0.00000 0.00015 -0.00009 0.00005 -3.14030 D53 -3.13898 0.00000 0.00021 -0.00013 0.00008 -3.13890 D54 0.00398 0.00000 0.00028 -0.00019 0.00009 0.00407 D55 0.00950 0.00000 0.00001 0.00004 0.00005 0.00954 D56 -3.13635 0.00000 -0.00002 -0.00001 -0.00003 -3.13638 D57 -3.13347 0.00000 -0.00006 0.00010 0.00004 -3.13343 D58 0.00386 0.00000 -0.00009 0.00006 -0.00004 0.00383 D59 -0.00420 0.00000 -0.00007 0.00002 -0.00005 -0.00425 D60 3.13308 0.00000 -0.00012 0.00004 -0.00007 3.13301 D61 -3.14153 0.00000 -0.00004 0.00006 0.00002 -3.14151 D62 -0.00425 0.00000 -0.00008 0.00009 0.00000 -0.00425 D63 -0.01059 0.00000 0.00005 -0.00008 -0.00003 -0.01063 D64 3.12469 0.00000 0.00009 -0.00016 -0.00007 3.12462 D65 3.13529 0.00000 0.00009 -0.00011 -0.00002 3.13528 D66 -0.01261 0.00000 0.00013 -0.00018 -0.00005 -0.01267 D67 -2.96115 0.00001 -0.00079 0.00091 0.00012 -2.96103 D68 -0.87545 0.00001 -0.00106 0.00109 0.00003 -0.87542 D69 1.21004 0.00001 -0.00102 0.00104 0.00002 1.21006 D70 1.01290 0.00000 -0.00028 0.00004 -0.00024 1.01266 D71 3.09860 0.00000 -0.00055 0.00023 -0.00032 3.09827 D72 -1.09910 0.00000 -0.00052 0.00018 -0.00034 -1.09944 D73 2.94184 0.00000 0.00062 -0.00077 -0.00014 2.94169 D74 -1.22252 0.00000 0.00067 -0.00075 -0.00009 -1.22261 D75 0.85886 0.00000 0.00068 -0.00078 -0.00010 0.85876 D76 -1.01503 0.00000 0.00015 -0.00005 0.00010 -1.01492 D77 1.10380 0.00000 0.00020 -0.00003 0.00016 1.10396 D78 -3.09801 0.00000 0.00021 -0.00006 0.00015 -3.09786 D79 -1.01524 0.00001 0.00037 -0.00010 0.00027 -1.01497 D80 -3.11252 0.00000 0.00039 -0.00022 0.00017 -3.11236 D81 1.12695 0.00000 0.00053 -0.00031 0.00022 1.12718 D82 -3.09817 0.00000 0.00053 -0.00018 0.00035 -3.09783 D83 1.08773 0.00000 0.00055 -0.00030 0.00025 1.08798 D84 -0.95598 0.00000 0.00069 -0.00039 0.00030 -0.95568 D85 1.13284 0.00000 0.00062 -0.00023 0.00039 1.13323 D86 -0.96444 0.00000 0.00065 -0.00036 0.00029 -0.96415 D87 -3.00815 0.00000 0.00079 -0.00044 0.00035 -3.00781 D88 1.01605 0.00000 -0.00020 0.00010 -0.00010 1.01595 D89 -3.05753 0.00000 0.00029 -0.00020 0.00009 -3.05744 D90 3.10575 0.00000 -0.00035 0.00039 0.00004 3.10579 D91 -0.96783 0.00001 0.00014 0.00009 0.00023 -0.96760 D92 -1.10692 0.00000 -0.00030 0.00024 -0.00006 -1.10698 D93 1.10268 0.00000 0.00019 -0.00006 0.00013 1.10281 D94 -1.01642 0.00000 0.00000 0.00000 0.00000 -1.01642 D95 -3.10483 0.00000 -0.00004 0.00003 -0.00001 -3.10484 D96 1.10369 0.00000 -0.00001 0.00002 0.00001 1.10369 D97 3.05556 0.00001 -0.00064 0.00056 -0.00008 3.05548 D98 0.96715 0.00001 -0.00067 0.00058 -0.00009 0.96706 D99 -1.10752 0.00001 -0.00065 0.00058 -0.00007 -1.10759 D100 1.39366 0.00002 0.00033 0.00222 0.00256 1.39622 D101 -2.80361 0.00001 0.00020 0.00226 0.00246 -2.80115 D102 -0.75299 0.00001 0.00010 0.00252 0.00262 -0.75037 D103 -2.70836 0.00002 0.00092 0.00180 0.00272 -2.70564 D104 -0.62245 0.00001 0.00078 0.00184 0.00262 -0.61983 D105 1.42818 0.00001 0.00068 0.00210 0.00278 1.43096 D106 1.01865 0.00001 -0.00009 0.00006 -0.00004 1.01862 D107 -1.13733 0.00000 -0.00008 -0.00001 -0.00009 -1.13742 D108 3.09842 0.00000 -0.00021 0.00012 -0.00009 3.09833 D109 3.10292 0.00000 -0.00002 -0.00002 -0.00004 3.10288 D110 0.94694 0.00000 -0.00001 -0.00008 -0.00010 0.94684 D111 -1.10050 0.00000 -0.00014 0.00004 -0.00010 -1.10060 D112 -1.13100 0.00001 -0.00016 0.00011 -0.00005 -1.13104 D113 2.99621 0.00000 -0.00015 0.00005 -0.00010 2.99610 D114 0.94877 0.00000 -0.00028 0.00018 -0.00010 0.94867 D115 -3.07305 0.00001 0.00081 0.00431 0.00512 -3.06792 D116 -1.02518 0.00001 0.00130 0.00424 0.00554 -1.01964 D117 1.04718 0.00001 0.00137 0.00416 0.00553 1.05271 D118 1.13586 0.00001 0.00095 0.00406 0.00501 1.14087 D119 -3.09945 0.00001 0.00144 0.00399 0.00542 -3.09403 D120 -1.02710 0.00000 0.00150 0.00391 0.00542 -1.02168 D121 -0.89041 0.00001 0.00088 0.00406 0.00494 -0.88547 D122 1.15746 0.00001 0.00137 0.00399 0.00536 1.16282 D123 -3.05337 0.00000 0.00143 0.00391 0.00535 -3.04802 D124 -1.34761 0.00003 0.01323 -0.00029 0.01294 -1.33467 D125 2.82952 0.00002 0.01263 -0.00015 0.01248 2.84200 D126 0.80237 0.00002 0.01284 -0.00012 0.01272 0.81509 D127 -2.93509 0.00004 0.03222 0.00021 0.03243 -2.90266 D128 -0.85105 0.00008 0.02929 0.00042 0.02971 -0.82134 D129 1.25054 -0.00002 0.03025 0.00030 0.03055 1.28109 D130 0.20585 0.00008 0.09484 0.00386 0.09870 0.30455 D131 -2.95799 -0.00004 0.08207 0.00379 0.08586 -2.87213 D132 -1.92690 0.00004 0.09837 0.00361 0.10198 -1.82492 D133 1.19244 -0.00007 0.08560 0.00354 0.08914 1.28159 D134 2.37151 0.00014 0.09741 0.00358 0.10099 2.47250 D135 -0.79232 0.00002 0.08463 0.00351 0.08815 -0.70418 D136 3.12785 -0.00007 -0.00832 0.00007 -0.00826 3.11959 D137 0.00882 0.00005 0.00460 0.00014 0.00475 0.01357 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.330099 0.001800 NO RMS Displacement 0.034084 0.001200 NO Predicted change in Energy=-1.919301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274512 -0.843896 0.876300 2 6 0 -2.841387 0.519291 0.464636 3 6 0 -3.127740 1.476650 1.446421 4 6 0 -3.577137 2.755885 1.115366 5 6 0 -3.743318 3.085320 -0.227258 6 6 0 -3.473433 2.155808 -1.231128 7 6 0 -3.027190 0.883132 -0.878275 8 1 0 -2.841441 0.157166 -1.663970 9 1 0 -3.615467 2.423649 -2.272882 10 17 0 -4.311383 4.692713 -0.663924 11 1 0 -3.798981 3.484283 1.888203 12 1 0 -3.005389 1.219979 2.496244 13 6 0 -2.952385 -2.047104 0.204906 14 6 0 -4.295492 -1.997252 -0.193593 15 6 0 -4.928807 -3.124064 -0.721138 16 6 0 -4.230319 -4.323524 -0.860497 17 6 0 -2.895910 -4.387854 -0.456426 18 6 0 -2.266079 -3.262754 0.076464 19 1 0 -1.233649 -3.314266 0.405877 20 1 0 -2.341817 -5.318341 -0.551839 21 1 0 -4.721581 -5.199608 -1.275622 22 1 0 -5.970763 -3.060350 -1.024224 23 1 0 -4.855734 -1.073061 -0.090230 24 7 0 -0.802424 -0.931626 0.778700 25 6 0 -0.227138 -0.695682 -0.545789 26 6 0 1.255154 -1.069419 -0.544146 27 7 0 1.980179 -0.295622 0.466032 28 6 0 1.395929 -0.537419 1.785465 29 6 0 -0.085391 -0.159952 1.791949 30 1 0 -0.175891 0.929873 1.633498 31 1 0 -0.509334 -0.391652 2.776611 32 1 0 1.925795 0.077615 2.522365 33 1 0 1.497860 -1.596780 2.092622 34 6 0 3.422298 -0.531325 0.435293 35 6 0 4.102210 0.273048 -0.681875 36 8 0 5.491574 -0.009489 -0.797253 37 6 0 6.293456 0.588296 0.188312 38 6 0 7.769601 0.532120 -0.170227 39 8 0 8.005993 0.280506 -1.471125 40 1 0 8.977595 0.291963 -1.566978 41 8 0 8.643820 0.735595 0.643472 42 1 0 6.040657 1.655277 0.320177 43 1 0 6.195307 0.113388 1.174890 44 1 0 3.678994 0.015886 -1.656978 45 1 0 3.934066 1.348201 -0.515069 46 1 0 3.833960 -0.215515 1.401073 47 1 0 3.676673 -1.601271 0.314892 48 1 0 1.672094 -0.857323 -1.534122 49 1 0 1.358410 -2.158053 -0.365065 50 1 0 -0.753425 -1.318416 -1.276581 51 1 0 -0.325638 0.357667 -0.860690 52 1 0 -2.478627 -0.944437 1.952084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2124077 0.0669783 0.0545418 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2476.8435092114 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002984 -0.000020 0.000560 Ang= -0.35 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63060303 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005768 0.000057421 -0.000039779 2 6 -0.000007636 -0.000007174 0.000012710 3 6 0.000004308 0.000008804 0.000006606 4 6 0.000015233 -0.000006886 -0.000034622 5 6 -0.000009485 -0.000001279 0.000096669 6 6 -0.000006475 -0.000005278 -0.000025435 7 6 0.000006208 0.000011385 -0.000010918 8 1 0.000001679 0.000001098 -0.000004725 9 1 0.000002083 -0.000001180 0.000001908 10 17 0.000001653 -0.000004345 -0.000058771 11 1 -0.000002230 -0.000001752 0.000003581 12 1 0.000000729 0.000006840 -0.000003129 13 6 -0.000010346 0.000005936 -0.000049671 14 6 -0.000013324 -0.000036046 0.000007021 15 6 0.000016832 0.000015557 0.000026570 16 6 -0.000007274 0.000005116 -0.000042281 17 6 -0.000014728 -0.000033558 -0.000002589 18 6 0.000012524 0.000015585 0.000026130 19 1 -0.000002602 -0.000004602 -0.000001754 20 1 0.000001763 0.000004461 -0.000002074 21 1 0.000008142 0.000008495 0.000008229 22 1 -0.000000018 -0.000004125 -0.000008415 23 1 -0.000001046 0.000006570 -0.000000380 24 7 0.000036558 -0.000021761 0.000045267 25 6 0.000004809 -0.000006751 -0.000007466 26 6 -0.000004229 -0.000024758 -0.000020520 27 7 -0.000009905 0.000010358 0.000029589 28 6 0.000017370 -0.000011799 -0.000000585 29 6 -0.000028396 -0.000029714 -0.000001541 30 1 0.000000376 0.000003531 0.000007016 31 1 0.000001611 0.000002523 0.000004513 32 1 -0.000000034 -0.000000637 0.000002430 33 1 0.000003034 0.000000897 0.000002719 34 6 -0.000009588 0.000010841 -0.000042267 35 6 0.000009124 -0.000025833 0.000029281 36 8 -0.000052206 0.000066322 -0.000032281 37 6 0.000041143 0.000006851 0.000060797 38 6 0.000120022 -0.000089028 0.000029599 39 8 0.000019006 -0.000076487 0.000018083 40 1 -0.000021281 -0.000006781 -0.000002830 41 8 -0.000037432 0.000114645 -0.000033482 42 1 -0.000039400 0.000028423 0.000021326 43 1 -0.000031495 -0.000024920 -0.000032729 44 1 0.000000299 0.000002918 0.000007144 45 1 -0.000011538 0.000002013 -0.000007361 46 1 -0.000000795 -0.000002161 -0.000007104 47 1 -0.000003145 0.000000976 0.000013413 48 1 -0.000000657 0.000009081 -0.000002447 49 1 0.000002707 0.000006600 -0.000000857 50 1 0.000003660 0.000003385 0.000006324 51 1 0.000000402 -0.000001923 0.000008870 52 1 -0.000000244 0.000012148 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120022 RMS 0.000026411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240593 RMS 0.000028710 Search for a local minimum. Step number 18 out of a maximum of 296 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 12 13 14 15 16 17 18 DE= -7.71D-06 DEPred=-1.92D-05 R= 4.02D-01 Trust test= 4.02D-01 RLast= 2.39D-01 DXMaxT set to 8.61D-01 ITU= 0 1 1 1 -1 1 1 1 1 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00219 0.00267 0.00335 0.00711 Eigenvalues --- 0.00810 0.00985 0.01061 0.01177 0.01226 Eigenvalues --- 0.01335 0.01471 0.01625 0.01856 0.02081 Eigenvalues --- 0.02083 0.02110 0.02120 0.02127 0.02138 Eigenvalues --- 0.02140 0.02149 0.02151 0.02151 0.02156 Eigenvalues --- 0.02159 0.02160 0.02160 0.02177 0.02244 Eigenvalues --- 0.02427 0.02563 0.02896 0.04185 0.04448 Eigenvalues --- 0.04570 0.04673 0.04856 0.04955 0.05430 Eigenvalues --- 0.05512 0.05566 0.05707 0.05731 0.06186 Eigenvalues --- 0.06203 0.06232 0.06834 0.07183 0.07598 Eigenvalues --- 0.07894 0.08893 0.08973 0.09049 0.09056 Eigenvalues --- 0.09140 0.09256 0.09693 0.11749 0.11840 Eigenvalues --- 0.12667 0.12919 0.13954 0.14455 0.14577 Eigenvalues --- 0.15306 0.15937 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16017 0.16026 0.16044 0.16083 Eigenvalues --- 0.16137 0.16907 0.19605 0.20080 0.20490 Eigenvalues --- 0.20789 0.21396 0.22002 0.22014 0.22066 Eigenvalues --- 0.22677 0.23097 0.23297 0.23542 0.24539 Eigenvalues --- 0.24862 0.25007 0.25337 0.25663 0.26637 Eigenvalues --- 0.28120 0.28581 0.29030 0.29522 0.29905 Eigenvalues --- 0.31092 0.32166 0.32838 0.32869 0.32895 Eigenvalues --- 0.32957 0.33146 0.33201 0.33280 0.33571 Eigenvalues --- 0.33639 0.33733 0.33994 0.34022 0.34028 Eigenvalues --- 0.34054 0.34311 0.34328 0.34424 0.34803 Eigenvalues --- 0.35075 0.35136 0.35162 0.35384 0.35396 Eigenvalues --- 0.35404 0.35538 0.35803 0.36463 0.36507 Eigenvalues --- 0.36563 0.37288 0.38720 0.41852 0.41923 Eigenvalues --- 0.42083 0.42177 0.42650 0.44433 0.44623 Eigenvalues --- 0.45567 0.45966 0.46134 0.46198 0.46486 Eigenvalues --- 0.46518 0.46655 0.52140 0.56149 1.00615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.06330685D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69463 0.38469 -0.71289 0.64418 -0.01061 Iteration 1 RMS(Cart)= 0.01558100 RMS(Int)= 0.00025964 Iteration 2 RMS(Cart)= 0.00037509 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89634 -0.00001 -0.00001 0.00004 0.00003 2.89637 R2 2.90182 0.00003 0.00008 0.00001 0.00009 2.90190 R3 2.79287 -0.00009 -0.00011 -0.00012 -0.00023 2.79264 R4 2.07791 0.00000 -0.00001 0.00000 0.00000 2.07791 R5 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R6 2.65257 -0.00002 -0.00003 0.00000 -0.00004 2.65253 R7 2.63750 -0.00001 -0.00001 -0.00002 -0.00003 2.63747 R8 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R9 2.63126 0.00002 0.00004 0.00003 0.00007 2.63133 R10 2.05020 0.00000 0.00000 0.00001 0.00001 2.05021 R11 2.63519 0.00002 0.00003 0.00002 0.00005 2.63524 R12 3.32564 -0.00006 -0.00015 -0.00011 -0.00026 3.32538 R13 2.63435 0.00000 0.00000 -0.00001 -0.00001 2.63434 R14 2.05030 0.00000 0.00000 0.00001 0.00001 2.05030 R15 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R16 2.64914 0.00002 0.00003 0.00004 0.00007 2.64921 R17 2.64920 -0.00001 -0.00002 -0.00004 -0.00006 2.64915 R18 2.63825 -0.00002 -0.00001 -0.00005 -0.00006 2.63819 R19 2.05162 0.00000 0.00000 0.00000 -0.00001 2.05161 R20 2.63616 0.00002 0.00002 0.00004 0.00006 2.63622 R21 2.05415 0.00000 0.00000 0.00000 0.00000 2.05416 R22 2.63755 -0.00002 -0.00002 -0.00004 -0.00005 2.63749 R23 2.05380 -0.00001 -0.00006 0.00002 -0.00004 2.05377 R24 2.63650 0.00002 0.00003 0.00003 0.00006 2.63656 R25 2.05444 0.00000 0.00000 0.00000 0.00000 2.05445 R26 2.05022 -0.00001 -0.00001 0.00000 -0.00001 2.05022 R27 2.76501 -0.00001 -0.00001 0.00000 -0.00001 2.76499 R28 2.76203 -0.00003 -0.00003 -0.00005 -0.00008 2.76195 R29 2.88879 0.00000 0.00000 -0.00005 -0.00004 2.88875 R30 2.06908 -0.00001 -0.00002 0.00000 -0.00003 2.06906 R31 2.08591 0.00001 0.00001 0.00001 0.00002 2.08593 R32 2.76758 0.00000 -0.00002 0.00005 0.00003 2.76761 R33 2.06912 0.00000 0.00001 0.00000 0.00002 2.06914 R34 2.09398 0.00000 0.00001 -0.00002 -0.00001 2.09397 R35 2.76489 0.00002 -0.00001 0.00005 0.00004 2.76493 R36 2.76198 0.00001 0.00002 0.00005 0.00007 2.76205 R37 2.88877 -0.00001 0.00001 0.00001 0.00002 2.88879 R38 2.07186 0.00000 0.00000 -0.00001 0.00000 2.07185 R39 2.09323 0.00000 0.00001 -0.00002 -0.00001 2.09323 R40 2.08814 0.00001 0.00001 0.00001 0.00002 2.08816 R41 2.07265 0.00000 0.00000 0.00001 0.00000 2.07266 R42 2.90143 0.00000 0.00004 0.00002 0.00006 2.90149 R43 2.07176 0.00000 -0.00001 0.00000 0.00000 2.07175 R44 2.09068 -0.00001 -0.00007 -0.00004 -0.00011 2.09057 R45 2.68811 0.00001 0.00019 0.00001 0.00020 2.68831 R46 2.06670 0.00000 0.00002 -0.00001 0.00002 2.06672 R47 2.08046 -0.00001 -0.00008 -0.00003 -0.00011 2.08035 R48 2.65350 0.00001 0.00003 -0.00010 -0.00007 2.65343 R49 2.87258 -0.00008 -0.00034 0.00015 -0.00019 2.87239 R50 2.08705 0.00001 -0.00046 0.00005 -0.00041 2.08664 R51 2.07741 0.00000 0.00054 -0.00005 0.00049 2.07790 R52 2.54344 -0.00001 -0.00007 -0.00008 -0.00015 2.54329 R53 2.28943 0.00007 0.00006 0.00002 0.00009 2.28951 R54 1.84510 0.00000 0.00002 -0.00001 0.00001 1.84511 A1 2.00006 0.00000 -0.00002 0.00001 -0.00001 2.00004 A2 1.98609 -0.00003 -0.00014 0.00004 -0.00010 1.98599 A3 1.84985 0.00000 0.00000 -0.00001 -0.00002 1.84983 A4 1.94369 0.00003 0.00016 -0.00004 0.00012 1.94382 A5 1.84853 0.00000 0.00004 -0.00001 0.00002 1.84855 A6 1.81737 0.00000 -0.00004 0.00002 -0.00002 1.81735 A7 2.08885 -0.00001 0.00000 0.00000 0.00000 2.08885 A8 2.13704 0.00000 -0.00004 0.00000 -0.00003 2.13700 A9 2.05590 0.00001 0.00003 -0.00001 0.00003 2.05593 A10 2.12463 0.00000 -0.00001 -0.00001 -0.00002 2.12462 A11 2.08541 0.00000 -0.00001 0.00000 -0.00001 2.08540 A12 2.07312 0.00000 0.00002 0.00001 0.00003 2.07315 A13 2.07601 0.00000 -0.00001 0.00005 0.00004 2.07605 A14 2.10858 0.00000 0.00003 0.00000 0.00003 2.10861 A15 2.09859 -0.00001 -0.00002 -0.00005 -0.00007 2.09852 A16 2.10988 -0.00001 0.00000 -0.00007 -0.00008 2.10980 A17 2.08734 0.00001 0.00000 0.00003 0.00003 2.08737 A18 2.08595 0.00001 0.00001 0.00004 0.00005 2.08600 A19 2.08090 0.00000 0.00000 0.00004 0.00004 2.08094 A20 2.09593 -0.00001 -0.00003 -0.00003 -0.00006 2.09587 A21 2.10634 0.00000 0.00003 -0.00001 0.00002 2.10636 A22 2.11902 0.00000 -0.00001 0.00000 -0.00001 2.11901 A23 2.09019 0.00000 -0.00004 0.00001 -0.00002 2.09017 A24 2.07376 0.00001 0.00005 -0.00001 0.00003 2.07379 A25 2.11691 -0.00002 -0.00009 0.00000 -0.00010 2.11681 A26 2.09833 0.00003 0.00010 -0.00001 0.00009 2.09842 A27 2.06443 0.00000 0.00000 0.00002 0.00002 2.06444 A28 2.10986 0.00000 0.00000 -0.00002 -0.00002 2.10984 A29 2.09164 -0.00001 -0.00004 -0.00003 -0.00007 2.09157 A30 2.08168 0.00001 0.00004 0.00004 0.00009 2.08177 A31 2.09971 0.00000 0.00000 0.00001 0.00001 2.09972 A32 2.08619 0.00001 0.00002 0.00003 0.00006 2.08625 A33 2.09728 -0.00001 -0.00003 -0.00004 -0.00006 2.09722 A34 2.08222 0.00000 0.00000 0.00001 0.00001 2.08223 A35 2.10010 0.00000 -0.00001 -0.00004 -0.00005 2.10005 A36 2.10085 0.00001 0.00002 0.00003 0.00004 2.10090 A37 2.10019 0.00000 0.00001 -0.00001 -0.00001 2.10018 A38 2.09592 0.00000 0.00000 0.00003 0.00003 2.09595 A39 2.08707 0.00000 -0.00001 -0.00002 -0.00003 2.08704 A40 2.10980 0.00000 0.00000 0.00000 0.00000 2.10980 A41 2.07056 0.00000 0.00000 0.00003 0.00004 2.07060 A42 2.10281 0.00000 0.00000 -0.00003 -0.00003 2.10278 A43 2.02843 0.00000 -0.00002 0.00007 0.00004 2.02848 A44 1.99492 -0.00001 -0.00008 0.00008 0.00000 1.99492 A45 1.92785 0.00001 -0.00006 0.00002 -0.00003 1.92781 A46 1.91861 0.00000 -0.00007 -0.00006 -0.00013 1.91849 A47 1.90020 0.00000 0.00002 0.00001 0.00003 1.90023 A48 1.95740 0.00000 -0.00003 0.00000 -0.00002 1.95737 A49 1.90471 0.00000 0.00009 0.00000 0.00009 1.90480 A50 1.89667 0.00001 -0.00001 0.00005 0.00003 1.89670 A51 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A52 1.93007 -0.00001 -0.00005 -0.00002 -0.00007 1.93000 A53 1.89748 0.00000 0.00003 0.00009 0.00012 1.89760 A54 1.90786 0.00001 0.00004 -0.00001 0.00003 1.90790 A55 1.91005 0.00000 -0.00003 -0.00004 -0.00007 1.90998 A56 1.94064 0.00000 0.00001 -0.00002 -0.00001 1.94063 A57 1.87648 0.00000 0.00000 0.00001 0.00001 1.87649 A58 1.91455 0.00000 -0.00001 0.00002 0.00001 1.91455 A59 1.97007 -0.00002 -0.00003 -0.00017 -0.00020 1.96987 A60 1.96743 0.00002 0.00020 0.00009 0.00029 1.96772 A61 1.92833 0.00000 -0.00007 0.00000 -0.00007 1.92826 A62 1.89697 0.00000 0.00002 -0.00001 0.00002 1.89699 A63 1.95128 0.00000 0.00005 -0.00002 0.00004 1.95132 A64 1.90387 0.00000 0.00000 0.00000 0.00000 1.90387 A65 1.90090 0.00000 -0.00001 -0.00001 -0.00002 1.90089 A66 1.88141 0.00000 0.00000 0.00002 0.00003 1.88144 A67 1.91992 0.00000 0.00002 -0.00001 0.00001 1.91993 A68 1.96181 0.00000 -0.00001 0.00000 -0.00001 1.96180 A69 1.89780 0.00000 0.00001 0.00003 0.00004 1.89784 A70 1.89895 0.00000 -0.00002 -0.00003 -0.00005 1.89890 A71 1.90308 0.00000 0.00000 0.00003 0.00003 1.90311 A72 1.88118 0.00000 0.00000 -0.00002 -0.00002 1.88117 A73 1.94739 -0.00003 -0.00014 -0.00012 -0.00026 1.94713 A74 1.88127 0.00001 0.00006 0.00009 0.00016 1.88143 A75 1.96613 0.00001 -0.00002 -0.00004 -0.00005 1.96607 A76 1.90052 0.00001 0.00012 0.00020 0.00032 1.90084 A77 1.90250 0.00000 -0.00002 -0.00011 -0.00013 1.90237 A78 1.86306 0.00000 0.00000 0.00000 0.00000 1.86306 A79 1.96869 -0.00002 -0.00040 -0.00004 -0.00044 1.96825 A80 1.93285 -0.00001 -0.00013 -0.00012 -0.00025 1.93260 A81 1.91108 0.00003 0.00016 0.00017 0.00033 1.91141 A82 1.83272 0.00001 0.00013 -0.00001 0.00013 1.83285 A83 1.93417 0.00000 0.00035 0.00004 0.00039 1.93456 A84 1.88139 -0.00001 -0.00011 -0.00005 -0.00016 1.88122 A85 2.00015 0.00006 -0.00052 0.00011 -0.00041 1.99975 A86 1.95333 -0.00022 -0.00012 0.00013 0.00001 1.95334 A87 1.94376 0.00005 0.00096 -0.00010 0.00086 1.94462 A88 1.97687 0.00004 -0.00065 -0.00001 -0.00066 1.97620 A89 1.86100 0.00004 0.00029 0.00002 0.00032 1.86131 A90 1.85710 0.00006 -0.00032 0.00012 -0.00020 1.85690 A91 1.86478 0.00003 -0.00016 -0.00016 -0.00032 1.86446 A92 1.98825 -0.00024 0.00003 0.00008 0.00012 1.98838 A93 2.13661 0.00024 0.00000 -0.00002 -0.00001 2.13660 A94 2.15775 0.00000 0.00009 -0.00007 0.00004 2.15779 A95 1.84156 0.00004 0.00009 -0.00005 0.00005 1.84160 D1 2.33316 0.00000 -0.00006 -0.00001 -0.00008 2.33308 D2 -0.86643 0.00000 -0.00026 -0.00004 -0.00030 -0.86672 D3 -1.68510 0.00001 0.00002 -0.00003 -0.00001 -1.68510 D4 1.39850 0.00001 -0.00018 -0.00005 -0.00023 1.39827 D5 0.30140 -0.00001 -0.00010 0.00001 -0.00009 0.30131 D6 -2.89819 -0.00001 -0.00029 -0.00002 -0.00031 -2.89850 D7 -0.50906 0.00000 0.00013 0.00011 0.00024 -0.50882 D8 2.72416 -0.00001 0.00008 0.00008 0.00016 2.72432 D9 -2.79473 0.00001 0.00019 0.00008 0.00028 -2.79445 D10 0.43849 0.00001 0.00014 0.00005 0.00019 0.43868 D11 1.52346 0.00000 0.00014 0.00009 0.00023 1.52369 D12 -1.52650 0.00000 0.00009 0.00006 0.00015 -1.52635 D13 -1.03453 -0.00002 -0.00045 -0.00021 -0.00066 -1.03518 D14 1.24366 -0.00001 -0.00064 -0.00002 -0.00067 1.24300 D15 1.25832 -0.00002 -0.00045 -0.00020 -0.00065 1.25767 D16 -2.74667 -0.00001 -0.00064 -0.00002 -0.00066 -2.74733 D17 -3.04032 0.00000 -0.00035 -0.00023 -0.00058 -3.04090 D18 -0.76212 0.00000 -0.00055 -0.00004 -0.00059 -0.76271 D19 3.08076 0.00000 0.00001 0.00000 0.00001 3.08077 D20 -0.06861 0.00000 0.00006 -0.00002 0.00004 -0.06857 D21 -0.00551 0.00001 0.00020 0.00002 0.00022 -0.00529 D22 3.12831 0.00001 0.00025 0.00000 0.00025 3.12856 D23 -3.07765 0.00000 0.00002 0.00000 0.00002 -3.07763 D24 0.08656 0.00000 0.00006 0.00003 0.00009 0.08665 D25 0.00698 -0.00001 -0.00017 -0.00002 -0.00020 0.00679 D26 -3.11199 0.00000 -0.00013 0.00000 -0.00013 -3.11212 D27 -0.00050 0.00000 -0.00009 0.00000 -0.00010 -0.00060 D28 3.13649 0.00000 -0.00004 -0.00001 -0.00005 3.13644 D29 -3.13437 0.00000 -0.00014 0.00002 -0.00013 -3.13450 D30 0.00262 0.00000 -0.00009 0.00001 -0.00008 0.00254 D31 0.00531 0.00000 -0.00005 -0.00002 -0.00007 0.00525 D32 3.14001 0.00000 0.00007 0.00002 0.00009 3.14011 D33 -3.13171 0.00000 -0.00011 -0.00001 -0.00011 -3.13182 D34 0.00299 0.00000 0.00002 0.00003 0.00005 0.00304 D35 -0.00389 0.00000 0.00008 0.00002 0.00009 -0.00379 D36 3.13252 0.00000 0.00010 0.00002 0.00013 3.13264 D37 -3.13859 0.00000 -0.00005 -0.00002 -0.00007 -3.13866 D38 -0.00219 0.00000 -0.00002 -0.00002 -0.00003 -0.00222 D39 -0.00242 0.00000 0.00004 0.00000 0.00004 -0.00238 D40 3.11676 0.00000 0.00000 -0.00002 -0.00002 3.11673 D41 -3.13879 0.00000 0.00001 0.00000 0.00001 -3.13878 D42 -0.01961 0.00000 -0.00003 -0.00002 -0.00006 -0.01967 D43 -3.06611 0.00000 0.00004 -0.00003 0.00000 -3.06610 D44 0.07270 0.00000 0.00011 -0.00004 0.00007 0.07277 D45 -0.01441 0.00000 0.00009 -0.00001 0.00008 -0.01433 D46 3.12440 0.00000 0.00016 -0.00001 0.00015 3.12455 D47 3.07242 0.00000 -0.00003 0.00004 0.00001 3.07244 D48 -0.06293 0.00000 -0.00003 0.00006 0.00003 -0.06290 D49 0.01974 0.00000 -0.00007 0.00001 -0.00006 0.01968 D50 -3.11562 0.00000 -0.00007 0.00003 -0.00004 -3.11566 D51 -0.00008 0.00000 -0.00004 0.00000 -0.00004 -0.00012 D52 -3.14030 0.00000 -0.00005 0.00000 -0.00005 -3.14035 D53 -3.13890 0.00000 -0.00011 0.00000 -0.00011 -3.13901 D54 0.00407 0.00000 -0.00012 0.00000 -0.00012 0.00395 D55 0.00954 0.00000 -0.00003 0.00000 -0.00003 0.00952 D56 -3.13638 0.00000 0.00003 0.00000 0.00003 -3.13635 D57 -3.13343 0.00000 -0.00002 0.00000 -0.00002 -3.13345 D58 0.00383 0.00000 0.00005 -0.00001 0.00004 0.00387 D59 -0.00425 0.00000 0.00005 0.00000 0.00005 -0.00420 D60 3.13301 0.00000 0.00006 0.00001 0.00006 3.13307 D61 -3.14151 0.00000 -0.00002 0.00001 -0.00001 -3.14152 D62 -0.00425 0.00000 -0.00001 0.00001 0.00001 -0.00424 D63 -0.01063 0.00000 0.00000 -0.00001 -0.00001 -0.01063 D64 3.12462 0.00000 0.00000 -0.00003 -0.00003 3.12459 D65 3.13528 0.00000 -0.00001 -0.00001 -0.00002 3.13526 D66 -0.01267 0.00000 -0.00001 -0.00003 -0.00004 -0.01271 D67 -2.96103 0.00000 -0.00007 0.00035 0.00027 -2.96075 D68 -0.87542 0.00000 0.00001 0.00032 0.00033 -0.87509 D69 1.21006 0.00000 0.00001 0.00033 0.00034 1.21039 D70 1.01266 0.00001 0.00013 0.00014 0.00027 1.01293 D71 3.09827 0.00001 0.00021 0.00011 0.00032 3.09860 D72 -1.09944 0.00000 0.00021 0.00012 0.00033 -1.09911 D73 2.94169 0.00000 0.00006 -0.00024 -0.00018 2.94151 D74 -1.22261 0.00000 0.00005 -0.00029 -0.00024 -1.22285 D75 0.85876 0.00000 0.00005 -0.00029 -0.00024 0.85851 D76 -1.01492 -0.00001 -0.00010 -0.00005 -0.00015 -1.01508 D77 1.10396 -0.00001 -0.00012 -0.00010 -0.00021 1.10375 D78 -3.09786 -0.00001 -0.00012 -0.00010 -0.00022 -3.09808 D79 -1.01497 0.00000 -0.00016 -0.00009 -0.00025 -1.01523 D80 -3.11236 0.00000 -0.00012 -0.00008 -0.00020 -3.11255 D81 1.12718 0.00000 -0.00016 -0.00014 -0.00029 1.12688 D82 -3.09783 0.00000 -0.00020 -0.00007 -0.00027 -3.09810 D83 1.08798 0.00000 -0.00016 -0.00006 -0.00021 1.08776 D84 -0.95568 0.00000 -0.00020 -0.00011 -0.00031 -0.95599 D85 1.13323 0.00000 -0.00025 -0.00009 -0.00034 1.13289 D86 -0.96415 0.00000 -0.00020 -0.00008 -0.00028 -0.96444 D87 -3.00781 0.00000 -0.00024 -0.00014 -0.00038 -3.00819 D88 1.01595 0.00000 0.00014 0.00001 0.00015 1.01610 D89 -3.05744 0.00001 0.00038 0.00002 0.00039 -3.05705 D90 3.10579 0.00000 0.00013 0.00008 0.00021 3.10600 D91 -0.96760 0.00001 0.00037 0.00009 0.00045 -0.96715 D92 -1.10698 0.00000 0.00012 0.00005 0.00017 -1.10681 D93 1.10281 0.00000 0.00036 0.00005 0.00041 1.10322 D94 -1.01642 0.00000 -0.00005 0.00009 0.00005 -1.01637 D95 -3.10484 0.00000 -0.00002 0.00010 0.00008 -3.10477 D96 1.10369 -0.00001 -0.00007 0.00008 0.00001 1.10370 D97 3.05548 0.00001 -0.00015 0.00023 0.00008 3.05556 D98 0.96706 0.00001 -0.00013 0.00024 0.00011 0.96717 D99 -1.10759 0.00001 -0.00018 0.00022 0.00004 -1.10755 D100 1.39622 0.00000 0.00024 0.00097 0.00121 1.39743 D101 -2.80115 0.00000 0.00035 0.00120 0.00155 -2.79961 D102 -0.75037 0.00001 0.00038 0.00123 0.00161 -0.74875 D103 -2.70564 -0.00001 0.00036 0.00094 0.00130 -2.70435 D104 -0.61983 0.00000 0.00047 0.00116 0.00163 -0.61819 D105 1.43096 0.00000 0.00050 0.00120 0.00170 1.43266 D106 1.01862 0.00000 0.00004 -0.00009 -0.00005 1.01857 D107 -1.13742 0.00000 0.00005 -0.00006 -0.00001 -1.13743 D108 3.09833 0.00000 0.00006 -0.00004 0.00002 3.09835 D109 3.10288 0.00000 0.00003 -0.00010 -0.00007 3.10281 D110 0.94684 0.00000 0.00004 -0.00007 -0.00003 0.94681 D111 -1.10060 0.00000 0.00005 -0.00005 0.00000 -1.10060 D112 -1.13104 0.00000 0.00003 -0.00007 -0.00005 -1.13109 D113 2.99610 0.00000 0.00004 -0.00004 -0.00001 2.99610 D114 0.94867 0.00000 0.00005 -0.00002 0.00002 0.94869 D115 -3.06792 0.00001 -0.00130 0.00154 0.00024 -3.06768 D116 -1.01964 0.00000 -0.00147 0.00142 -0.00005 -1.01968 D117 1.05271 0.00001 -0.00159 0.00139 -0.00020 1.05251 D118 1.14087 0.00001 -0.00137 0.00137 0.00000 1.14087 D119 -3.09403 0.00000 -0.00154 0.00126 -0.00029 -3.09431 D120 -1.02168 0.00000 -0.00166 0.00122 -0.00044 -1.02212 D121 -0.88547 0.00000 -0.00143 0.00133 -0.00010 -0.88557 D122 1.16282 -0.00001 -0.00160 0.00121 -0.00039 1.16243 D123 -3.04802 -0.00001 -0.00172 0.00118 -0.00054 -3.04856 D124 -1.33467 -0.00004 -0.00595 -0.00097 -0.00693 -1.34160 D125 2.84200 -0.00002 -0.00566 -0.00079 -0.00646 2.83554 D126 0.81509 -0.00002 -0.00577 -0.00075 -0.00652 0.80856 D127 -2.90266 -0.00002 -0.01594 -0.00138 -0.01731 -2.91998 D128 -0.82134 -0.00008 -0.01499 -0.00133 -0.01632 -0.83766 D129 1.28109 0.00003 -0.01496 -0.00162 -0.01658 1.26451 D130 0.30455 -0.00002 -0.04268 0.00002 -0.04266 0.26189 D131 -2.87213 -0.00001 -0.03740 -0.00031 -0.03771 -2.90984 D132 -1.82492 0.00002 -0.04399 0.00005 -0.04394 -1.86885 D133 1.28159 0.00003 -0.03870 -0.00028 -0.03898 1.24261 D134 2.47250 -0.00006 -0.04379 0.00016 -0.04362 2.42888 D135 -0.70418 -0.00005 -0.03851 -0.00016 -0.03867 -0.74285 D136 3.11959 0.00002 0.00358 -0.00032 0.00326 3.12285 D137 0.01357 0.00000 -0.00177 0.00001 -0.00176 0.01181 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.156251 0.001800 NO RMS Displacement 0.015583 0.001200 NO Predicted change in Energy=-1.336307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.272786 -0.843764 0.877764 2 6 0 -2.842411 0.517690 0.464105 3 6 0 -3.130292 1.476058 1.444458 4 6 0 -3.582252 2.753876 1.111495 5 6 0 -3.749403 3.080929 -0.231628 6 6 0 -3.477844 2.150339 -1.234081 7 6 0 -3.029072 0.879086 -0.879328 8 1 0 -2.842040 0.152236 -1.663898 9 1 0 -3.620537 2.416320 -2.276223 10 17 0 -4.320522 4.686447 -0.670645 11 1 0 -3.805306 3.483095 1.883212 12 1 0 -3.007077 1.221290 2.494645 13 6 0 -2.948664 -2.049367 0.208552 14 6 0 -4.291978 -2.002467 -0.189733 15 6 0 -4.923465 -3.131233 -0.715209 16 6 0 -4.222935 -4.329748 -0.852742 17 6 0 -2.888329 -4.391101 -0.448953 18 6 0 -2.260294 -3.264005 0.081924 19 1 0 -1.227695 -3.313222 0.411144 20 1 0 -2.332617 -5.320762 -0.542993 21 1 0 -4.712823 -5.207321 -1.266295 22 1 0 -5.965610 -3.069891 -1.018141 23 1 0 -4.853684 -1.079007 -0.087838 24 7 0 -0.800681 -0.928688 0.779792 25 6 0 -0.226338 -0.694543 -0.545416 26 6 0 1.256587 -1.065661 -0.543370 27 7 0 1.980503 -0.288098 0.464732 28 6 0 1.397190 -0.527904 1.784966 29 6 0 -0.084864 -0.153287 1.790992 30 1 0 -0.177468 0.935995 1.629973 31 1 0 -0.508093 -0.383424 2.776330 32 1 0 1.926085 0.089927 2.520220 33 1 0 1.501243 -1.586327 2.094619 34 6 0 3.423094 -0.521060 0.433590 35 6 0 4.100624 0.283652 -0.684824 36 8 0 5.490497 0.003244 -0.800558 37 6 0 6.292356 0.610600 0.179102 38 6 0 7.769862 0.533881 -0.169454 39 8 0 8.011746 0.205968 -1.452139 40 1 0 8.983831 0.209149 -1.543698 41 8 0 8.640831 0.780536 0.635809 42 1 0 6.049210 1.681770 0.291968 43 1 0 6.183850 0.153133 1.173097 44 1 0 3.677183 0.024434 -1.659295 45 1 0 3.930368 1.358623 -0.519384 46 1 0 3.834683 -0.203845 1.398939 47 1 0 3.679403 -1.590547 0.313758 48 1 0 1.672961 -0.855207 -1.533945 49 1 0 1.361856 -2.153658 -0.361660 50 1 0 -0.751799 -1.319720 -1.274695 51 1 0 -0.326806 0.357980 -0.862484 52 1 0 -2.476298 -0.942928 1.953789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2125544 0.0669732 0.0545335 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2476.9085852461 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001368 0.000012 -0.000402 Ang= 0.16 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63060449 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001070 0.000013048 -0.000012059 2 6 -0.000002129 -0.000000257 0.000003064 3 6 0.000001252 -0.000000498 0.000000534 4 6 0.000001304 -0.000002401 -0.000005826 5 6 -0.000002295 -0.000000778 0.000013327 6 6 0.000000098 -0.000002138 -0.000004414 7 6 0.000001300 0.000000032 -0.000003035 8 1 0.000000154 -0.000001290 -0.000001167 9 1 -0.000000310 -0.000002270 -0.000000900 10 17 -0.000000018 -0.000003095 -0.000008583 11 1 -0.000000059 -0.000001086 0.000000105 12 1 0.000000469 0.000000834 -0.000000887 13 6 0.000000181 0.000002552 -0.000011828 14 6 -0.000003889 -0.000009075 0.000001193 15 6 0.000005228 0.000002721 0.000004579 16 6 0.000000585 0.000003262 -0.000009886 17 6 -0.000002076 -0.000006821 -0.000003322 18 6 0.000005461 0.000004735 0.000007797 19 1 -0.000000236 0.000000884 -0.000001748 20 1 0.000001818 0.000001972 -0.000001762 21 1 0.000002176 0.000000693 -0.000001125 22 1 0.000001050 -0.000001346 -0.000004352 23 1 0.000001410 0.000001506 -0.000002790 24 7 0.000005848 -0.000008371 0.000011453 25 6 0.000001401 -0.000003951 -0.000005842 26 6 -0.000002388 -0.000003830 -0.000001551 27 7 -0.000000798 -0.000001227 0.000008991 28 6 0.000003788 -0.000000959 -0.000005011 29 6 -0.000007716 -0.000002867 -0.000000899 30 1 0.000000626 -0.000000307 0.000002328 31 1 0.000000000 0.000002134 0.000001309 32 1 -0.000001542 0.000001743 0.000002284 33 1 0.000000361 0.000001835 0.000000098 34 6 0.000004766 0.000005040 -0.000001525 35 6 -0.000004585 0.000006295 -0.000006005 36 8 0.000016301 -0.000002503 0.000001017 37 6 -0.000030731 -0.000019847 -0.000015870 38 6 -0.000048427 -0.000022494 -0.000048646 39 8 0.000012247 0.000020067 0.000031657 40 1 -0.000000586 0.000006817 0.000005192 41 8 0.000018675 -0.000008211 0.000017561 42 1 0.000010541 0.000001204 0.000016064 43 1 0.000013921 0.000019944 0.000016275 44 1 -0.000001032 -0.000000548 0.000002909 45 1 0.000002269 0.000006790 0.000003264 46 1 -0.000004113 -0.000002634 0.000004094 47 1 -0.000002577 0.000002259 0.000001162 48 1 -0.000000030 0.000001335 0.000000547 49 1 0.000000809 0.000000508 0.000001024 50 1 0.000000573 -0.000000389 0.000001564 51 1 0.000001233 -0.000000507 0.000001179 52 1 0.000000762 0.000001487 -0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048646 RMS 0.000009060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050229 RMS 0.000006869 Search for a local minimum. Step number 19 out of a maximum of 296 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 12 13 14 15 16 17 18 19 DE= -1.46D-06 DEPred=-1.34D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4474D+00 3.1608D-01 Trust test= 1.10D+00 RLast= 1.05D-01 DXMaxT set to 8.61D-01 ITU= 1 0 1 1 1 -1 1 1 1 1 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00065 0.00208 0.00265 0.00331 0.00710 Eigenvalues --- 0.00810 0.00982 0.01065 0.01175 0.01230 Eigenvalues --- 0.01326 0.01473 0.01625 0.01856 0.02080 Eigenvalues --- 0.02083 0.02109 0.02118 0.02127 0.02138 Eigenvalues --- 0.02140 0.02149 0.02151 0.02151 0.02156 Eigenvalues --- 0.02158 0.02159 0.02160 0.02177 0.02244 Eigenvalues --- 0.02427 0.02556 0.02896 0.04189 0.04448 Eigenvalues --- 0.04558 0.04672 0.04869 0.04957 0.05429 Eigenvalues --- 0.05518 0.05566 0.05708 0.05735 0.06188 Eigenvalues --- 0.06201 0.06232 0.06834 0.07185 0.07682 Eigenvalues --- 0.07879 0.08892 0.08972 0.09039 0.09054 Eigenvalues --- 0.09136 0.09251 0.09691 0.11749 0.11845 Eigenvalues --- 0.12665 0.12918 0.13971 0.14455 0.14569 Eigenvalues --- 0.15350 0.15941 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16017 0.16026 0.16043 0.16081 Eigenvalues --- 0.16121 0.16901 0.19605 0.20307 0.20480 Eigenvalues --- 0.20841 0.21497 0.22002 0.22014 0.22070 Eigenvalues --- 0.22686 0.23107 0.23278 0.23588 0.24569 Eigenvalues --- 0.24792 0.25007 0.25345 0.25686 0.26620 Eigenvalues --- 0.28110 0.28513 0.28992 0.29180 0.29526 Eigenvalues --- 0.31060 0.32158 0.32819 0.32867 0.32870 Eigenvalues --- 0.32934 0.33146 0.33200 0.33247 0.33562 Eigenvalues --- 0.33632 0.33734 0.33925 0.34020 0.34028 Eigenvalues --- 0.34052 0.34217 0.34316 0.34423 0.34591 Eigenvalues --- 0.35074 0.35136 0.35161 0.35380 0.35387 Eigenvalues --- 0.35398 0.35513 0.35764 0.36303 0.36471 Eigenvalues --- 0.36527 0.36891 0.38395 0.41844 0.41923 Eigenvalues --- 0.42017 0.42111 0.42345 0.43394 0.44601 Eigenvalues --- 0.45565 0.45871 0.46017 0.46193 0.46417 Eigenvalues --- 0.46503 0.46652 0.52123 0.55922 0.99934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.94682728D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76707 0.35733 -0.13013 -0.39192 0.39765 Iteration 1 RMS(Cart)= 0.00357619 RMS(Int)= 0.00001655 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89637 0.00000 -0.00001 0.00002 0.00000 2.89637 R2 2.90190 0.00000 0.00000 0.00000 0.00000 2.90191 R3 2.79264 -0.00002 0.00005 -0.00009 -0.00005 2.79260 R4 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 R5 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R6 2.65253 0.00000 0.00000 -0.00001 -0.00001 2.65252 R7 2.63747 0.00000 0.00001 -0.00001 0.00000 2.63747 R8 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R9 2.63133 0.00000 -0.00001 0.00002 0.00001 2.63133 R10 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R11 2.63524 0.00000 -0.00001 0.00001 0.00000 2.63524 R12 3.32538 -0.00001 0.00005 -0.00007 -0.00003 3.32536 R13 2.63434 0.00000 0.00000 0.00000 0.00000 2.63434 R14 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R15 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R16 2.64921 0.00001 -0.00002 0.00003 0.00001 2.64922 R17 2.64915 -0.00001 0.00002 -0.00003 -0.00002 2.64913 R18 2.63819 0.00000 0.00002 -0.00003 -0.00001 2.63818 R19 2.05161 0.00000 0.00000 0.00000 0.00000 2.05162 R20 2.63622 0.00000 -0.00002 0.00003 0.00001 2.63623 R21 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R22 2.63749 0.00000 0.00002 -0.00002 -0.00001 2.63749 R23 2.05377 0.00000 -0.00001 0.00000 -0.00001 2.05376 R24 2.63656 0.00000 -0.00001 0.00002 0.00001 2.63657 R25 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R26 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R27 2.76499 0.00000 0.00000 0.00000 0.00000 2.76500 R28 2.76195 -0.00001 0.00002 -0.00004 -0.00002 2.76193 R29 2.88875 0.00000 0.00001 -0.00001 0.00000 2.88875 R30 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R31 2.08593 0.00000 0.00000 0.00001 0.00000 2.08593 R32 2.76761 0.00000 -0.00004 0.00004 -0.00001 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1.01860 D107 -1.13743 0.00000 0.00000 0.00003 0.00003 -1.13740 D108 3.09835 0.00000 0.00000 0.00004 0.00003 3.09838 D109 3.10281 0.00000 0.00001 -0.00001 0.00000 3.10281 D110 0.94681 0.00000 0.00000 0.00001 0.00000 0.94681 D111 -1.10060 0.00000 -0.00001 0.00002 0.00001 -1.10059 D112 -1.13109 0.00000 0.00001 0.00000 0.00001 -1.13108 D113 2.99610 0.00000 -0.00001 0.00002 0.00001 2.99611 D114 0.94869 0.00000 -0.00002 0.00003 0.00001 0.94871 D115 -3.06768 -0.00001 0.00054 0.00002 0.00057 -3.06712 D116 -1.01968 0.00000 0.00061 0.00007 0.00068 -1.01900 D117 1.05251 0.00000 0.00055 0.00015 0.00070 1.05321 D118 1.14087 0.00000 0.00050 0.00007 0.00057 1.14145 D119 -3.09431 0.00000 0.00057 0.00012 0.00069 -3.09362 D120 -1.02212 0.00000 0.00051 0.00020 0.00070 -1.02141 D121 -0.88557 0.00000 0.00047 0.00008 0.00055 -0.88502 D122 1.16243 0.00000 0.00053 0.00014 0.00067 1.16309 D123 -3.04856 0.00001 0.00047 0.00021 0.00068 -3.04788 D124 -1.34160 0.00002 0.00142 -0.00027 0.00116 -1.34044 D125 2.83554 0.00001 0.00140 -0.00033 0.00107 2.83661 D126 0.80856 0.00001 0.00140 -0.00031 0.00109 0.80965 D127 -2.91998 0.00001 0.00264 -0.00005 0.00259 -2.91738 D128 -0.83766 0.00002 0.00223 -0.00004 0.00219 -0.83547 D129 1.26451 0.00000 0.00258 -0.00006 0.00251 1.26702 D130 0.26189 0.00002 0.01032 0.00055 0.01087 0.27276 D131 -2.90984 0.00000 0.00891 0.00062 0.00953 -2.90031 D132 -1.86885 0.00001 0.01075 0.00057 0.01132 -1.85754 D133 1.24261 -0.00001 0.00934 0.00064 0.00998 1.25259 D134 2.42888 0.00004 0.01044 0.00056 0.01099 2.43987 D135 -0.74285 0.00001 0.00903 0.00063 0.00966 -0.73319 D136 3.12285 -0.00002 -0.00088 0.00007 -0.00081 3.12204 D137 0.01181 0.00001 0.00054 -0.00001 0.00054 0.01234 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.033962 0.001800 NO RMS Displacement 0.003577 0.001200 NO Predicted change in Energy=-6.675946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273073 -0.843954 0.877447 2 6 0 -2.842197 0.517854 0.464255 3 6 0 -3.129729 1.475991 1.444937 4 6 0 -3.581210 2.754090 1.112409 5 6 0 -3.748207 3.081677 -0.230608 6 6 0 -3.476956 2.151336 -1.233377 7 6 0 -3.028665 0.879794 -0.879054 8 1 0 -2.841865 0.153151 -1.663872 9 1 0 -3.619511 2.417738 -2.275431 10 17 0 -4.318700 4.687553 -0.669078 11 1 0 -3.804005 3.483126 1.884374 12 1 0 -3.006611 1.220820 2.495039 13 6 0 -2.949297 -2.049071 0.207707 14 6 0 -4.292591 -2.001563 -0.190597 15 6 0 -4.924432 -3.129901 -0.716556 16 6 0 -4.224282 -4.328589 -0.854582 17 6 0 -2.889704 -4.390538 -0.450807 18 6 0 -2.261312 -3.263864 0.080559 19 1 0 -1.228735 -3.313560 0.409773 20 1 0 -2.334280 -5.320331 -0.545238 21 1 0 -4.714447 -5.205820 -1.268516 22 1 0 -5.966554 -3.068105 -1.019475 23 1 0 -4.853992 -1.077958 -0.088333 24 7 0 -0.801012 -0.929296 0.779554 25 6 0 -0.226499 -0.694785 -0.545518 26 6 0 1.256311 -1.066363 -0.543495 27 7 0 1.980371 -0.289464 0.465010 28 6 0 1.396882 -0.529649 1.785094 29 6 0 -0.085048 -0.154534 1.791124 30 1 0 -0.177276 0.934843 1.630527 31 1 0 -0.508448 -0.384915 2.776331 32 1 0 1.925911 0.087711 2.520645 33 1 0 1.500554 -1.588231 2.094329 34 6 0 3.422913 -0.522788 0.433801 35 6 0 4.100762 0.283396 -0.683353 36 8 0 5.490419 0.002373 -0.799887 37 6 0 6.292780 0.606344 0.181461 38 6 0 7.769835 0.532499 -0.169593 39 8 0 8.009560 0.223308 -1.457338 40 1 0 8.981504 0.226971 -1.550321 41 8 0 8.642194 0.767019 0.637795 42 1 0 6.048741 1.676900 0.298848 43 1 0 6.186023 0.144660 1.173622 44 1 0 3.676916 0.026207 -1.658186 45 1 0 3.931324 1.358197 -0.515957 46 1 0 3.834443 -0.207072 1.399661 47 1 0 3.678959 -1.592164 0.312462 48 1 0 1.672880 -0.855634 -1.533933 49 1 0 1.361219 -2.154469 -0.362230 50 1 0 -0.752103 -1.319483 -1.275102 51 1 0 -0.326617 0.357904 -0.862152 52 1 0 -2.476698 -0.943460 1.953418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2125330 0.0669752 0.0545371 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2476.9184453986 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000331 -0.000007 0.000078 Ang= -0.04 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63060504 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001964 0.000006008 -0.000007057 2 6 0.000001162 -0.000000457 0.000001261 3 6 0.000001038 -0.000001761 0.000001076 4 6 -0.000001095 -0.000001369 -0.000004590 5 6 -0.000001111 -0.000000413 0.000005986 6 6 0.000001811 -0.000001780 -0.000003211 7 6 -0.000000067 -0.000002146 -0.000000959 8 1 -0.000000311 -0.000001626 -0.000000740 9 1 -0.000000548 -0.000002254 -0.000001049 10 17 -0.000000225 -0.000003192 -0.000003139 11 1 -0.000000072 -0.000001280 -0.000000026 12 1 0.000000072 -0.000000656 -0.000000593 13 6 0.000000109 0.000000172 -0.000002587 14 6 -0.000001907 -0.000005493 -0.000001551 15 6 0.000003337 0.000001543 0.000000702 16 6 0.000002236 0.000004460 -0.000004473 17 6 -0.000000514 -0.000002984 -0.000002675 18 6 0.000005203 0.000002282 0.000002918 19 1 0.000000209 0.000001270 -0.000001811 20 1 0.000001641 0.000001536 -0.000001797 21 1 0.000000657 -0.000001801 -0.000003380 22 1 0.000000901 -0.000000799 -0.000003723 23 1 0.000001634 0.000000051 -0.000003160 24 7 0.000000666 -0.000004403 0.000005521 25 6 0.000000869 0.000000744 -0.000003294 26 6 -0.000002368 -0.000003072 -0.000001856 27 7 -0.000001474 -0.000000774 0.000002365 28 6 0.000005698 -0.000000828 -0.000001688 29 6 -0.000003534 0.000001574 -0.000003527 30 1 0.000000388 0.000000198 0.000000928 31 1 0.000000140 0.000001360 0.000000833 32 1 -0.000000944 0.000001329 0.000001860 33 1 -0.000000267 0.000001569 0.000000916 34 6 0.000004589 0.000002765 0.000003700 35 6 0.000003864 0.000003413 -0.000002127 36 8 0.000007833 -0.000007107 0.000000684 37 6 -0.000017016 -0.000005705 -0.000010343 38 6 -0.000019156 0.000003864 -0.000030488 39 8 -0.000002376 0.000021952 0.000014626 40 1 -0.000000229 0.000005700 0.000004609 41 8 0.000001106 -0.000020341 0.000015997 42 1 0.000005962 -0.000005067 0.000007177 43 1 0.000009682 0.000012841 0.000015055 44 1 -0.000002365 -0.000002114 0.000001251 45 1 0.000000566 -0.000000069 0.000005794 46 1 -0.000004275 -0.000000102 0.000002162 47 1 -0.000001796 0.000000457 0.000002643 48 1 -0.000000202 0.000003414 0.000001440 49 1 0.000000526 0.000000856 0.000001045 50 1 0.000000781 -0.000000751 -0.000000096 51 1 0.000000705 -0.000000457 0.000000136 52 1 0.000000434 -0.000000556 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030488 RMS 0.000005456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048120 RMS 0.000005746 Search for a local minimum. Step number 20 out of a maximum of 296 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 12 13 14 15 16 17 18 19 20 DE= -5.55D-07 DEPred=-6.68D-07 R= 8.31D-01 Trust test= 8.31D-01 RLast= 2.62D-02 DXMaxT set to 8.61D-01 ITU= 0 1 0 1 1 1 -1 1 1 1 1 1 1 0 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00203 0.00265 0.00329 0.00709 Eigenvalues --- 0.00809 0.00979 0.01078 0.01180 0.01231 Eigenvalues --- 0.01322 0.01476 0.01624 0.01857 0.02080 Eigenvalues --- 0.02083 0.02108 0.02117 0.02127 0.02138 Eigenvalues --- 0.02140 0.02149 0.02151 0.02152 0.02156 Eigenvalues --- 0.02158 0.02159 0.02160 0.02179 0.02244 Eigenvalues --- 0.02427 0.02550 0.02896 0.04203 0.04449 Eigenvalues --- 0.04655 0.04672 0.04893 0.04960 0.05429 Eigenvalues --- 0.05521 0.05566 0.05708 0.05736 0.06188 Eigenvalues --- 0.06199 0.06234 0.06836 0.07191 0.07708 Eigenvalues --- 0.07839 0.08893 0.08972 0.09025 0.09053 Eigenvalues --- 0.09133 0.09249 0.09692 0.11760 0.11859 Eigenvalues --- 0.12661 0.12911 0.13980 0.14458 0.14560 Eigenvalues --- 0.15327 0.15945 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16017 0.16027 0.16044 0.16081 Eigenvalues --- 0.16104 0.16903 0.19607 0.20247 0.20524 Eigenvalues --- 0.20850 0.21558 0.22002 0.22014 0.22074 Eigenvalues --- 0.22453 0.23118 0.23213 0.23492 0.24351 Eigenvalues --- 0.24744 0.25004 0.25351 0.25584 0.26265 Eigenvalues --- 0.28024 0.28246 0.28713 0.29057 0.29526 Eigenvalues --- 0.31060 0.32049 0.32742 0.32855 0.32867 Eigenvalues --- 0.32925 0.33146 0.33196 0.33216 0.33453 Eigenvalues --- 0.33625 0.33725 0.33794 0.34023 0.34029 Eigenvalues --- 0.34050 0.34134 0.34317 0.34423 0.34494 Eigenvalues --- 0.35074 0.35136 0.35161 0.35363 0.35386 Eigenvalues --- 0.35398 0.35496 0.35727 0.36124 0.36470 Eigenvalues --- 0.36534 0.36801 0.38272 0.41673 0.41896 Eigenvalues --- 0.41939 0.42094 0.42251 0.43148 0.44628 Eigenvalues --- 0.45564 0.45823 0.46007 0.46193 0.46405 Eigenvalues --- 0.46502 0.46649 0.52111 0.56001 0.99793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.76982055D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34007 -0.38779 0.15536 -0.13667 0.02903 Iteration 1 RMS(Cart)= 0.00438801 RMS(Int)= 0.00002352 Iteration 2 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89637 0.00000 0.00000 0.00000 0.00000 2.89637 R2 2.90191 0.00000 -0.00002 0.00002 0.00001 2.90191 R3 2.79260 0.00000 0.00001 -0.00002 -0.00001 2.79259 R4 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 R5 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R6 2.65252 0.00000 0.00000 0.00000 0.00000 2.65253 R7 2.63747 0.00000 0.00000 0.00000 0.00000 2.63747 R8 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R9 2.63133 0.00000 0.00000 0.00000 0.00000 2.63133 R10 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R11 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R12 3.32536 0.00000 0.00002 -0.00002 0.00000 3.32536 R13 2.63434 0.00000 0.00000 0.00000 0.00000 2.63434 R14 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R15 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R16 2.64922 0.00000 0.00000 0.00000 0.00000 2.64922 R17 2.64913 0.00000 0.00000 0.00001 0.00000 2.64913 R18 2.63818 0.00000 0.00000 0.00000 0.00000 2.63818 R19 2.05162 0.00000 0.00000 0.00000 0.00000 2.05161 R20 2.63623 0.00000 0.00000 0.00000 0.00000 2.63622 R21 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R22 2.63749 0.00000 0.00000 0.00000 0.00000 2.63749 R23 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R24 2.63657 0.00000 0.00000 0.00000 0.00000 2.63657 R25 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R26 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R27 2.76500 0.00000 0.00000 -0.00001 0.00000 2.76499 R28 2.76193 0.00000 0.00000 0.00000 0.00000 2.76194 R29 2.88875 0.00000 0.00000 0.00000 0.00000 2.88875 R30 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R31 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 R32 2.76761 0.00000 -0.00001 -0.00001 -0.00002 2.76759 R33 2.06915 0.00000 0.00000 0.00001 0.00001 2.06916 R34 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 R35 2.76493 0.00000 -0.00001 0.00001 0.00001 2.76493 R36 2.76207 0.00000 0.00000 0.00001 0.00001 2.76208 R37 2.88879 0.00000 0.00000 0.00000 0.00000 2.88879 R38 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 R39 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 R40 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 R41 2.07266 0.00000 0.00000 0.00000 0.00000 2.07265 R42 2.90148 0.00000 -0.00002 0.00000 -0.00001 2.90147 R43 2.07175 0.00000 -0.00001 -0.00001 -0.00001 2.07173 R44 2.09056 0.00000 0.00001 -0.00001 0.00000 2.09056 R45 2.68826 0.00000 -0.00005 0.00002 -0.00003 2.68823 R46 2.06672 0.00000 0.00000 0.00001 0.00001 2.06672 R47 2.08036 0.00000 0.00002 0.00001 0.00002 2.08038 R48 2.65344 0.00000 0.00000 0.00003 0.00003 2.65347 R49 2.87237 0.00001 0.00004 0.00000 0.00004 2.87241 R50 2.08678 0.00001 0.00015 0.00000 0.00015 2.08693 R51 2.07778 0.00000 -0.00015 0.00000 -0.00016 2.07763 R52 2.54332 0.00000 0.00002 0.00004 0.00006 2.54337 R53 2.28952 -0.00002 0.00000 -0.00003 -0.00002 2.28950 R54 1.84511 0.00000 0.00000 0.00000 0.00000 1.84511 A1 2.00004 0.00000 0.00000 0.00001 0.00001 2.00005 A2 1.98596 0.00000 0.00001 -0.00001 0.00000 1.98596 A3 1.84984 0.00000 0.00001 -0.00003 -0.00002 1.84982 A4 1.94383 0.00000 -0.00002 0.00004 0.00002 1.94385 A5 1.84856 0.00000 -0.00001 0.00000 -0.00001 1.84856 A6 1.81735 0.00000 0.00001 -0.00001 0.00000 1.81735 A7 2.08885 0.00000 0.00000 -0.00001 0.00000 2.08885 A8 2.13700 0.00000 0.00000 0.00000 0.00001 2.13700 A9 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 A10 2.12461 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.08540 0.00000 0.00001 0.00000 0.00000 2.08540 A12 2.07315 0.00000 -0.00001 0.00000 0.00000 2.07314 A13 2.07605 0.00000 0.00000 0.00000 0.00000 2.07606 A14 2.10861 0.00000 -0.00001 0.00000 0.00000 2.10860 A15 2.09852 0.00000 0.00001 0.00000 0.00000 2.09852 A16 2.10980 0.00000 0.00000 -0.00001 -0.00001 2.10979 A17 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 A18 2.08600 0.00000 0.00000 0.00001 0.00000 2.08600 A19 2.08094 0.00000 0.00000 0.00001 0.00000 2.08095 A20 2.09586 0.00000 0.00000 0.00000 0.00000 2.09587 A21 2.10637 0.00000 0.00000 0.00000 -0.00001 2.10636 A22 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A23 2.09017 0.00000 0.00000 0.00001 0.00001 2.09018 A24 2.07379 0.00000 -0.00001 0.00000 -0.00001 2.07378 A25 2.11679 0.00000 0.00000 0.00002 0.00002 2.11681 A26 2.09844 0.00000 0.00000 -0.00001 -0.00001 2.09842 A27 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06444 A28 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A29 2.09157 0.00000 0.00001 -0.00001 0.00000 2.09157 A30 2.08178 0.00000 -0.00001 0.00000 -0.00001 2.08177 A31 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A32 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A33 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A34 2.08223 0.00000 0.00000 0.00000 0.00000 2.08222 A35 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A36 2.10090 0.00000 0.00000 0.00000 0.00000 2.10091 A37 2.10018 0.00000 0.00000 0.00000 0.00000 2.10019 A38 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A39 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A40 2.10979 0.00000 0.00000 0.00000 0.00000 2.10980 A41 2.07060 0.00000 0.00000 0.00000 0.00000 2.07061 A42 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A43 2.02847 0.00000 0.00000 0.00001 0.00001 2.02848 A44 1.99491 0.00000 0.00002 -0.00001 0.00001 1.99491 A45 1.92782 0.00000 0.00002 0.00000 0.00001 1.92783 A46 1.91847 0.00000 0.00000 -0.00001 0.00000 1.91847 A47 1.90024 0.00000 0.00000 0.00000 0.00000 1.90024 A48 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A49 1.90482 0.00000 0.00000 0.00000 0.00000 1.90482 A50 1.89671 0.00000 0.00000 0.00001 0.00001 1.89672 A51 1.88540 0.00000 0.00000 0.00000 0.00000 1.88539 A52 1.93000 0.00000 0.00001 -0.00002 -0.00001 1.92999 A53 1.89764 0.00000 0.00001 0.00002 0.00003 1.89767 A54 1.90789 0.00000 -0.00001 0.00002 0.00001 1.90790 A55 1.90997 0.00000 0.00000 -0.00005 -0.00004 1.90992 A56 1.94062 0.00000 -0.00001 0.00001 0.00000 1.94063 A57 1.87648 0.00000 -0.00001 0.00001 0.00000 1.87648 A58 1.91457 0.00000 0.00001 0.00002 0.00004 1.91461 A59 1.96986 0.00000 0.00000 -0.00002 -0.00002 1.96983 A60 1.96779 0.00000 0.00003 0.00004 0.00007 1.96786 A61 1.92823 0.00000 -0.00001 -0.00001 -0.00002 1.92821 A62 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A63 1.95135 0.00000 0.00001 0.00001 0.00002 1.95136 A64 1.90387 0.00000 0.00000 0.00000 0.00000 1.90387 A65 1.90090 0.00000 0.00000 0.00000 0.00000 1.90089 A66 1.88144 0.00000 0.00000 0.00001 0.00000 1.88145 A67 1.91992 0.00000 0.00000 0.00002 0.00002 1.91994 A68 1.96180 0.00000 0.00000 -0.00001 0.00000 1.96180 A69 1.89785 0.00000 0.00000 0.00001 0.00000 1.89785 A70 1.89890 0.00000 0.00001 -0.00002 -0.00001 1.89890 A71 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A72 1.88116 0.00000 0.00000 -0.00001 -0.00001 1.88115 A73 1.94705 0.00000 -0.00004 -0.00004 -0.00008 1.94696 A74 1.88146 0.00000 0.00004 0.00004 0.00007 1.88153 A75 1.96609 0.00000 0.00000 -0.00002 -0.00002 1.96606 A76 1.90084 0.00000 -0.00002 0.00005 0.00003 1.90088 A77 1.90241 0.00000 0.00003 -0.00003 0.00000 1.90241 A78 1.86306 0.00000 0.00000 0.00001 0.00001 1.86307 A79 1.96833 0.00001 0.00012 0.00003 0.00015 1.96848 A80 1.93261 0.00000 0.00001 -0.00005 -0.00004 1.93257 A81 1.91139 0.00000 -0.00005 0.00002 -0.00003 1.91136 A82 1.83290 0.00000 -0.00001 0.00000 -0.00001 1.83288 A83 1.93443 0.00000 -0.00010 0.00002 -0.00009 1.93435 A84 1.88124 0.00000 0.00003 -0.00002 0.00001 1.88125 A85 1.99982 -0.00002 0.00015 -0.00005 0.00010 1.99992 A86 1.95300 0.00004 -0.00019 -0.00002 -0.00021 1.95280 A87 1.94444 -0.00001 -0.00025 -0.00004 -0.00028 1.94416 A88 1.97639 0.00000 0.00020 0.00003 0.00023 1.97662 A89 1.86127 -0.00001 -0.00008 0.00002 -0.00006 1.86121 A90 1.85705 -0.00001 0.00014 -0.00001 0.00014 1.85719 A91 1.86471 -0.00001 0.00019 0.00001 0.00020 1.86490 A92 1.98803 0.00005 -0.00022 -0.00002 -0.00024 1.98779 A93 2.13693 -0.00004 0.00022 0.00002 0.00024 2.13717 A94 2.15777 0.00000 -0.00005 0.00000 -0.00005 2.15772 A95 1.84166 0.00000 0.00004 0.00001 0.00005 1.84171 D1 2.33319 0.00000 0.00004 -0.00012 -0.00007 2.33312 D2 -0.86667 0.00000 0.00008 -0.00016 -0.00008 -0.86675 D3 -1.68501 0.00000 0.00002 -0.00006 -0.00004 -1.68505 D4 1.39832 0.00000 0.00005 -0.00010 -0.00005 1.39827 D5 0.30139 0.00000 0.00005 -0.00010 -0.00006 0.30134 D6 -2.89846 0.00000 0.00008 -0.00014 -0.00006 -2.89853 D7 -0.50890 0.00000 -0.00011 0.00022 0.00011 -0.50879 D8 2.72422 0.00000 -0.00010 0.00023 0.00013 2.72435 D9 -2.79450 0.00000 -0.00010 0.00019 0.00009 -2.79441 D10 0.43862 0.00000 -0.00009 0.00020 0.00011 0.43873 D11 1.52364 0.00000 -0.00011 0.00019 0.00008 1.52372 D12 -1.52644 0.00000 -0.00009 0.00020 0.00011 -1.52633 D13 -1.03516 0.00000 0.00014 -0.00024 -0.00010 -1.03526 D14 1.24303 0.00000 0.00018 -0.00025 -0.00007 1.24295 D15 1.25768 0.00000 0.00013 -0.00020 -0.00007 1.25761 D16 -2.74732 0.00000 0.00017 -0.00021 -0.00004 -2.74737 D17 -3.04086 0.00000 0.00012 -0.00019 -0.00007 -3.04093 D18 -0.76268 0.00000 0.00016 -0.00020 -0.00004 -0.76272 D19 3.08076 0.00000 0.00000 -0.00001 -0.00002 3.08074 D20 -0.06857 0.00000 -0.00001 -0.00001 -0.00002 -0.06858 D21 -0.00525 0.00000 -0.00003 0.00003 -0.00001 -0.00526 D22 3.12861 0.00000 -0.00004 0.00003 -0.00001 3.12860 D23 -3.07762 0.00000 0.00000 0.00002 0.00002 -3.07760 D24 0.08666 0.00000 -0.00001 0.00002 0.00000 0.08667 D25 0.00675 0.00000 0.00003 -0.00002 0.00001 0.00676 D26 -3.11215 0.00000 0.00002 -0.00002 0.00000 -3.11215 D27 -0.00062 0.00000 0.00001 -0.00001 0.00000 -0.00062 D28 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D29 -3.13453 0.00000 0.00002 -0.00002 0.00000 -3.13453 D30 0.00253 0.00000 0.00001 -0.00001 0.00000 0.00253 D31 0.00524 0.00000 0.00001 0.00000 0.00001 0.00525 D32 3.14012 0.00000 -0.00002 0.00001 0.00000 3.14012 D33 -3.13184 0.00000 0.00002 -0.00001 0.00001 -3.13184 D34 0.00304 0.00000 -0.00001 0.00000 0.00000 0.00303 D35 -0.00378 0.00000 -0.00001 0.00001 -0.00001 -0.00379 D36 3.13265 0.00000 -0.00002 0.00001 -0.00001 3.13265 D37 -3.13867 0.00000 0.00001 -0.00001 0.00001 -3.13866 D38 -0.00223 0.00000 0.00001 0.00000 0.00000 -0.00223 D39 -0.00237 0.00000 -0.00001 0.00001 0.00000 -0.00237 D40 3.11674 0.00000 0.00000 0.00001 0.00001 3.11675 D41 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D42 -0.01966 0.00000 0.00001 0.00000 0.00001 -0.01965 D43 -3.06609 0.00000 0.00000 0.00000 0.00001 -3.06609 D44 0.07278 0.00000 0.00000 0.00000 0.00000 0.07278 D45 -0.01429 0.00000 -0.00001 -0.00001 -0.00002 -0.01431 D46 3.12458 0.00000 -0.00002 -0.00001 -0.00003 3.12455 D47 3.07243 0.00000 0.00000 -0.00001 -0.00001 3.07242 D48 -0.06289 0.00000 0.00000 -0.00003 -0.00002 -0.06292 D49 0.01965 0.00000 0.00001 0.00000 0.00001 0.01966 D50 -3.11567 0.00000 0.00001 -0.00002 0.00000 -3.11568 D51 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D52 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D53 -3.13903 0.00000 0.00001 0.00001 0.00002 -3.13901 D54 0.00392 0.00000 0.00001 0.00001 0.00002 0.00394 D55 0.00951 0.00000 0.00001 0.00000 0.00000 0.00951 D56 -3.13634 0.00000 0.00000 0.00000 -0.00001 -3.13635 D57 -3.13345 0.00000 0.00001 0.00000 0.00000 -3.13345 D58 0.00388 0.00000 0.00000 0.00000 0.00000 0.00388 D59 -0.00419 0.00000 -0.00001 0.00000 -0.00001 -0.00420 D60 3.13309 0.00000 -0.00001 0.00000 -0.00001 3.13308 D61 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D62 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D63 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01063 D64 3.12458 0.00000 -0.00001 0.00002 0.00001 3.12459 D65 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D66 -0.01272 0.00000 -0.00001 0.00002 0.00001 -0.01270 D67 -2.96076 0.00000 0.00001 0.00001 0.00002 -2.96074 D68 -0.87508 0.00000 0.00000 0.00001 0.00001 -0.87506 D69 1.21039 0.00000 0.00000 0.00001 0.00001 1.21040 D70 1.01294 0.00000 -0.00004 0.00003 -0.00001 1.01293 D71 3.09862 0.00000 -0.00004 0.00003 -0.00001 3.09861 D72 -1.09910 0.00000 -0.00004 0.00002 -0.00002 -1.09911 D73 2.94148 0.00000 -0.00003 0.00001 -0.00002 2.94146 D74 -1.22288 0.00000 -0.00002 -0.00001 -0.00002 -1.22290 D75 0.85848 0.00000 -0.00002 -0.00002 -0.00003 0.85845 D76 -1.01512 0.00000 0.00000 0.00000 0.00001 -1.01511 D77 1.10371 0.00000 0.00001 -0.00001 0.00001 1.10371 D78 -3.09812 0.00000 0.00001 -0.00002 -0.00001 -3.09812 D79 -1.01520 0.00000 0.00005 -0.00004 0.00001 -1.01518 D80 -3.11254 0.00000 0.00003 0.00002 0.00005 -3.11249 D81 1.12689 0.00000 0.00004 -0.00002 0.00002 1.12692 D82 -3.09808 0.00000 0.00005 -0.00003 0.00002 -3.09806 D83 1.08776 0.00000 0.00003 0.00002 0.00006 1.08782 D84 -0.95600 0.00000 0.00004 -0.00002 0.00003 -0.95597 D85 1.13290 0.00000 0.00006 -0.00004 0.00002 1.13292 D86 -0.96443 0.00000 0.00004 0.00001 0.00005 -0.96438 D87 -3.00819 0.00000 0.00005 -0.00002 0.00003 -3.00816 D88 1.01611 0.00000 -0.00002 0.00002 0.00000 1.01611 D89 -3.05696 0.00000 0.00003 0.00008 0.00011 -3.05685 D90 3.10605 0.00000 0.00001 0.00000 0.00001 3.10606 D91 -0.96702 0.00000 0.00005 0.00006 0.00011 -0.96690 D92 -1.10679 0.00000 -0.00001 -0.00001 -0.00001 -1.10681 D93 1.10333 0.00000 0.00004 0.00006 0.00009 1.10342 D94 -1.01639 0.00000 -0.00001 0.00003 0.00002 -1.01637 D95 -3.10476 0.00000 0.00000 0.00003 0.00003 -3.10473 D96 1.10369 0.00000 0.00000 0.00002 0.00001 1.10370 D97 3.05550 0.00000 -0.00003 0.00000 -0.00004 3.05547 D98 0.96713 0.00000 -0.00003 0.00000 -0.00003 0.96711 D99 -1.10760 0.00000 -0.00003 -0.00001 -0.00004 -1.10764 D100 1.39840 0.00000 0.00050 -0.00015 0.00034 1.39874 D101 -2.79865 0.00000 0.00047 -0.00009 0.00038 -2.79827 D102 -0.74777 0.00000 0.00049 -0.00006 0.00042 -0.74734 D103 -2.70331 0.00000 0.00053 -0.00010 0.00043 -2.70288 D104 -0.61718 0.00000 0.00050 -0.00004 0.00047 -0.61671 D105 1.43371 0.00000 0.00052 -0.00001 0.00051 1.43422 D106 1.01860 0.00000 0.00001 -0.00005 -0.00004 1.01856 D107 -1.13740 0.00000 0.00000 -0.00004 -0.00004 -1.13744 D108 3.09838 0.00000 0.00000 -0.00002 -0.00002 3.09836 D109 3.10281 0.00000 0.00000 -0.00005 -0.00005 3.10276 D110 0.94681 0.00000 -0.00001 -0.00004 -0.00005 0.94676 D111 -1.10059 0.00000 -0.00001 -0.00002 -0.00003 -1.10062 D112 -1.13108 0.00000 0.00000 -0.00004 -0.00004 -1.13112 D113 2.99611 0.00000 -0.00001 -0.00003 -0.00004 2.99607 D114 0.94871 0.00000 -0.00001 -0.00002 -0.00003 0.94868 D115 -3.06712 0.00000 0.00060 -0.00015 0.00045 -3.06667 D116 -1.01900 0.00000 0.00068 -0.00017 0.00050 -1.01850 D117 1.05321 0.00000 0.00069 -0.00022 0.00047 1.05368 D118 1.14145 0.00000 0.00060 -0.00021 0.00039 1.14184 D119 -3.09362 0.00000 0.00067 -0.00023 0.00045 -3.09318 D120 -1.02141 0.00000 0.00068 -0.00027 0.00041 -1.02100 D121 -0.88502 0.00000 0.00059 -0.00023 0.00036 -0.88466 D122 1.16309 0.00000 0.00067 -0.00025 0.00041 1.16351 D123 -3.04788 0.00000 0.00068 -0.00030 0.00038 -3.04750 D124 -1.34044 0.00001 0.00166 -0.00027 0.00138 -1.33906 D125 2.83661 0.00000 0.00158 -0.00022 0.00135 2.83796 D126 0.80965 0.00000 0.00160 -0.00021 0.00139 0.81105 D127 -2.91738 0.00001 0.00401 -0.00023 0.00378 -2.91360 D128 -0.83547 0.00002 0.00362 -0.00024 0.00338 -0.83209 D129 1.26702 0.00000 0.00382 -0.00023 0.00359 1.27061 D130 0.27276 0.00001 0.01293 0.00070 0.01363 0.28638 D131 -2.90031 0.00000 0.01131 0.00066 0.01196 -2.88834 D132 -1.85754 0.00001 0.01340 0.00074 0.01414 -1.84340 D133 1.25259 -0.00001 0.01177 0.00070 0.01247 1.26506 D134 2.43987 0.00003 0.01315 0.00072 0.01388 2.45375 D135 -0.73319 0.00001 0.01153 0.00068 0.01221 -0.72098 D136 3.12204 -0.00001 -0.00105 -0.00001 -0.00106 3.12098 D137 0.01234 0.00001 0.00059 0.00003 0.00062 0.01296 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.043231 0.001800 NO RMS Displacement 0.004388 0.001200 NO Predicted change in Energy=-3.947006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273542 -0.844112 0.877002 2 6 0 -2.841971 0.518154 0.464362 3 6 0 -3.129344 1.475910 1.445465 4 6 0 -3.580171 2.754381 1.113482 5 6 0 -3.746665 3.082745 -0.229407 6 6 0 -3.475563 2.152801 -1.232585 7 6 0 -3.027929 0.880875 -0.878807 8 1 0 -2.841239 0.154567 -1.663961 9 1 0 -3.617727 2.419802 -2.274539 10 17 0 -4.316338 4.689100 -0.667193 11 1 0 -3.802848 3.483110 1.885770 12 1 0 -3.006622 1.220142 2.495467 13 6 0 -2.950174 -2.048608 0.206548 14 6 0 -4.293330 -2.000291 -0.192123 15 6 0 -4.925563 -3.128103 -0.718740 16 6 0 -4.225956 -4.327072 -0.857061 17 6 0 -2.891528 -4.389835 -0.452915 18 6 0 -2.262745 -3.263686 0.079103 19 1 0 -1.230286 -3.314023 0.408589 20 1 0 -2.336527 -5.319859 -0.547565 21 1 0 -4.716427 -5.203894 -1.271503 22 1 0 -5.967566 -3.065674 -1.021939 23 1 0 -4.854323 -1.076465 -0.089623 24 7 0 -0.801500 -0.930050 0.779395 25 6 0 -0.226589 -0.695259 -0.545453 26 6 0 1.256054 -1.067506 -0.543248 27 7 0 1.980222 -0.291356 0.465745 28 6 0 1.396352 -0.531799 1.785616 29 6 0 -0.085413 -0.156035 1.791452 30 1 0 -0.177117 0.933452 1.631287 31 1 0 -0.509146 -0.386625 2.776465 32 1 0 1.925490 0.085052 2.521516 33 1 0 1.499488 -1.590542 2.094474 34 6 0 3.422684 -0.525224 0.434657 35 6 0 4.100975 0.281642 -0.681727 36 8 0 5.490434 -0.000044 -0.798826 37 6 0 6.293256 0.600971 0.183982 38 6 0 7.769824 0.531400 -0.170075 39 8 0 8.007330 0.244835 -1.463483 40 1 0 8.979118 0.249757 -1.558023 41 8 0 8.643600 0.751937 0.639700 42 1 0 6.047419 1.670660 0.306162 43 1 0 6.189027 0.134872 1.174254 44 1 0 3.676808 0.025741 -1.656763 45 1 0 3.932269 1.356392 -0.513184 46 1 0 3.834195 -0.210510 1.400845 47 1 0 3.678310 -1.594598 0.312423 48 1 0 1.672986 -0.856526 -1.533485 49 1 0 1.360443 -2.155735 -0.362424 50 1 0 -0.752312 -1.319429 -1.275405 51 1 0 -0.326173 0.357602 -0.861688 52 1 0 -2.477448 -0.944035 1.952882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2124930 0.0669771 0.0545404 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2476.9076078326 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000394 -0.000001 0.000099 Ang= -0.05 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1610.63060518 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000881 0.000002529 -0.000003751 2 6 -0.000000309 -0.000000112 0.000000937 3 6 0.000000603 -0.000001666 0.000000902 4 6 0.000000066 -0.000001492 -0.000004235 5 6 -0.000001453 -0.000000961 0.000006526 6 6 0.000000560 -0.000001987 -0.000003008 7 6 0.000000085 -0.000001461 -0.000000776 8 1 -0.000000056 -0.000001732 -0.000000984 9 1 -0.000000154 -0.000002201 -0.000000843 10 17 -0.000000323 -0.000003096 -0.000004259 11 1 -0.000000322 -0.000001383 0.000000011 12 1 0.000000158 -0.000000403 -0.000000746 13 6 0.000001542 0.000002474 -0.000003807 14 6 -0.000001221 -0.000004291 -0.000000800 15 6 0.000003457 0.000001891 0.000000868 16 6 0.000001484 0.000003057 -0.000005635 17 6 -0.000000179 -0.000002356 -0.000002373 18 6 0.000003937 0.000002688 0.000003537 19 1 0.000000521 0.000001806 -0.000002300 20 1 0.000001607 0.000001688 -0.000001955 21 1 0.000001341 -0.000000374 -0.000002889 22 1 0.000001224 -0.000000666 -0.000003488 23 1 0.000000910 -0.000000224 -0.000002682 24 7 -0.000000142 -0.000003518 0.000000708 25 6 -0.000000917 -0.000000381 -0.000003070 26 6 -0.000003589 -0.000001071 0.000002157 27 7 0.000004368 0.000003174 0.000003457 28 6 -0.000000733 0.000000129 -0.000003723 29 6 -0.000001901 0.000000633 0.000000332 30 1 0.000000139 -0.000000444 0.000000568 31 1 0.000000439 0.000000699 0.000000309 32 1 -0.000000782 0.000001230 0.000001459 33 1 -0.000000548 0.000002126 0.000000196 34 6 -0.000002527 -0.000001459 -0.000000936 35 6 -0.000000547 -0.000000778 0.000004216 36 8 -0.000003069 -0.000002999 -0.000002159 37 6 0.000002308 0.000005117 0.000006074 38 6 0.000012007 0.000007867 0.000000869 39 8 -0.000010089 0.000001284 0.000003282 40 1 -0.000000412 0.000000630 0.000003395 41 8 -0.000006843 -0.000006091 0.000004259 42 1 -0.000003256 -0.000001274 0.000001398 43 1 0.000000449 0.000001233 0.000003884 44 1 -0.000001183 0.000002256 0.000002057 45 1 -0.000000376 -0.000000257 0.000001148 46 1 -0.000000579 0.000001377 0.000003669 47 1 0.000000933 0.000001081 -0.000000216 48 1 0.000000343 -0.000002054 0.000000379 49 1 0.000000484 0.000000275 0.000000727 50 1 0.000000615 -0.000000765 0.000000013 51 1 0.000000383 0.000000577 -0.000000578 52 1 0.000000669 -0.000000325 -0.000002123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012007 RMS 0.000002641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008840 RMS 0.000001649 Search for a local minimum. Step number 21 out of a maximum of 296 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 12 13 14 15 16 17 18 19 20 21 DE= -1.36D-07 DEPred=-3.95D-07 R= 3.44D-01 Trust test= 3.44D-01 RLast= 3.28D-02 DXMaxT set to 8.61D-01 ITU= 0 0 1 0 1 1 1 -1 1 1 1 1 1 1 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00055 0.00200 0.00266 0.00328 0.00707 Eigenvalues --- 0.00809 0.00976 0.01084 0.01172 0.01232 Eigenvalues --- 0.01296 0.01478 0.01625 0.01857 0.02080 Eigenvalues --- 0.02083 0.02108 0.02115 0.02126 0.02138 Eigenvalues --- 0.02140 0.02149 0.02151 0.02152 0.02156 Eigenvalues --- 0.02157 0.02159 0.02160 0.02180 0.02244 Eigenvalues --- 0.02415 0.02544 0.02897 0.04204 0.04449 Eigenvalues --- 0.04671 0.04680 0.04873 0.04962 0.05430 Eigenvalues --- 0.05523 0.05568 0.05710 0.05734 0.06188 Eigenvalues --- 0.06198 0.06236 0.06836 0.07198 0.07703 Eigenvalues --- 0.07793 0.08895 0.08971 0.09007 0.09053 Eigenvalues --- 0.09131 0.09247 0.09694 0.11747 0.11865 Eigenvalues --- 0.12658 0.12909 0.13987 0.14461 0.14557 Eigenvalues --- 0.15234 0.15949 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16017 0.16027 0.16043 0.16077 Eigenvalues --- 0.16102 0.16916 0.19611 0.20005 0.20548 Eigenvalues --- 0.20785 0.21622 0.22002 0.22013 0.22075 Eigenvalues --- 0.22162 0.23111 0.23170 0.23408 0.24165 Eigenvalues --- 0.24746 0.25001 0.25289 0.25535 0.26056 Eigenvalues --- 0.27959 0.28205 0.28676 0.29056 0.29527 Eigenvalues --- 0.31066 0.31988 0.32745 0.32855 0.32867 Eigenvalues --- 0.32926 0.33147 0.33186 0.33203 0.33372 Eigenvalues --- 0.33625 0.33723 0.33798 0.34024 0.34034 Eigenvalues --- 0.34050 0.34125 0.34318 0.34425 0.34486 Eigenvalues --- 0.35073 0.35136 0.35161 0.35360 0.35385 Eigenvalues --- 0.35398 0.35495 0.35728 0.36088 0.36467 Eigenvalues --- 0.36532 0.36791 0.38228 0.41519 0.41884 Eigenvalues --- 0.41940 0.42091 0.42244 0.43084 0.44590 Eigenvalues --- 0.45562 0.45805 0.46004 0.46192 0.46401 Eigenvalues --- 0.46502 0.46647 0.52108 0.55982 0.99813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.73564100D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93314 0.17893 -0.15588 0.02432 0.01949 Iteration 1 RMS(Cart)= 0.00017124 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89637 0.00000 0.00000 0.00001 0.00001 2.89638 R2 2.90191 0.00000 0.00000 -0.00001 -0.00001 2.90191 R3 2.79259 0.00000 0.00000 -0.00001 -0.00001 2.79258 R4 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 R5 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R6 2.65253 0.00000 0.00000 0.00000 0.00000 2.65252 R7 2.63747 0.00000 0.00000 0.00000 0.00000 2.63747 R8 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R9 2.63133 0.00000 0.00000 0.00001 0.00001 2.63134 R10 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R11 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R12 3.32536 0.00000 0.00001 -0.00003 -0.00002 3.32534 R13 2.63434 0.00000 0.00000 0.00000 0.00000 2.63434 R14 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R15 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R16 2.64922 0.00000 0.00000 0.00001 0.00001 2.64923 R17 2.64913 0.00000 0.00000 -0.00001 -0.00001 2.64912 R18 2.63818 0.00000 0.00000 -0.00001 -0.00001 2.63818 R19 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R20 2.63622 0.00000 0.00000 0.00001 0.00001 2.63623 R21 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R22 2.63749 0.00000 0.00000 -0.00001 -0.00001 2.63748 R23 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R24 2.63657 0.00000 0.00000 0.00001 0.00001 2.63658 R25 2.05445 0.00000 0.00000 0.00000 0.00000 2.05444 R26 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R27 2.76499 0.00000 0.00000 0.00000 0.00000 2.76499 R28 2.76194 0.00000 0.00000 -0.00001 -0.00001 2.76193 R29 2.88875 0.00000 0.00000 0.00000 0.00000 2.88875 R30 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R31 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 R32 2.76759 0.00000 0.00000 0.00002 0.00002 2.76761 R33 2.06916 0.00000 0.00000 0.00000 0.00000 2.06915 R34 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 R35 2.76493 0.00000 0.00000 0.00000 0.00000 2.76493 R36 2.76208 0.00000 0.00000 0.00000 0.00000 2.76208 R37 2.88879 0.00000 0.00000 0.00000 0.00000 2.88879 R38 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 R39 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 R40 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 R41 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 R42 2.90147 0.00000 0.00000 0.00000 0.00000 2.90147 R43 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R44 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 R45 2.68823 0.00000 -0.00001 0.00001 0.00000 2.68824 R46 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R47 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 R48 2.65347 0.00000 0.00000 0.00001 0.00001 2.65348 R49 2.87241 0.00000 0.00000 0.00000 0.00000 2.87242 R50 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 R51 2.07763 0.00000 0.00000 0.00000 0.00000 2.07762 R52 2.54337 0.00001 0.00001 0.00001 0.00002 2.54339 R53 2.28950 -0.00001 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0.00951 0.00000 0.00000 0.00000 0.00000 0.00951 D56 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D57 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D58 0.00388 0.00000 0.00000 0.00000 0.00000 0.00388 D59 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00419 D60 3.13308 0.00000 0.00000 0.00000 0.00000 3.13308 D61 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D62 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D63 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D64 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D65 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D66 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01271 D67 -2.96074 0.00000 -0.00002 0.00005 0.00003 -2.96071 D68 -0.87506 0.00000 -0.00001 0.00006 0.00005 -0.87501 D69 1.21040 0.00000 -0.00002 0.00006 0.00005 1.21045 D70 1.01293 0.00000 -0.00001 0.00001 0.00000 1.01293 D71 3.09861 0.00000 0.00000 0.00003 0.00002 3.09863 D72 -1.09911 0.00000 -0.00001 0.00003 0.00002 -1.09909 D73 2.94146 0.00000 0.00001 -0.00005 -0.00004 2.94142 D74 -1.22290 0.00000 0.00001 -0.00004 -0.00003 -1.22293 D75 0.85845 0.00000 0.00001 -0.00004 -0.00003 0.85842 D76 -1.01511 0.00000 0.00000 -0.00001 -0.00001 -1.01512 D77 1.10371 0.00000 0.00000 0.00000 0.00000 1.10371 D78 -3.09812 0.00000 0.00000 -0.00001 0.00000 -3.09813 D79 -1.01518 0.00000 0.00001 -0.00001 0.00000 -1.01518 D80 -3.11249 0.00000 0.00000 -0.00002 -0.00001 -3.11250 D81 1.12692 0.00000 0.00001 -0.00002 -0.00001 1.12691 D82 -3.09806 0.00000 0.00001 -0.00002 -0.00001 -3.09807 D83 1.08782 0.00000 0.00000 -0.00002 -0.00002 1.08780 D84 -0.95597 0.00000 0.00001 -0.00002 -0.00002 -0.95598 D85 1.13292 0.00000 0.00001 -0.00002 -0.00001 1.13291 D86 -0.96438 0.00000 0.00000 -0.00003 -0.00002 -0.96440 D87 -3.00816 0.00000 0.00001 -0.00003 -0.00002 -3.00818 D88 1.01611 0.00000 0.00000 0.00000 0.00000 1.01610 D89 -3.05685 0.00000 -0.00002 -0.00004 -0.00006 -3.05691 D90 3.10606 0.00000 -0.00001 0.00001 0.00000 3.10606 D91 -0.96690 0.00000 -0.00002 -0.00004 -0.00006 -0.96696 D92 -1.10681 0.00000 0.00000 0.00001 0.00001 -1.10680 D93 1.10342 0.00000 -0.00001 -0.00004 -0.00005 1.10337 D94 -1.01637 0.00000 -0.00001 0.00000 -0.00001 -1.01638 D95 -3.10473 0.00000 0.00000 0.00000 0.00000 -3.10474 D96 1.10370 0.00000 0.00000 0.00001 0.00000 1.10371 D97 3.05547 0.00000 -0.00001 0.00002 0.00002 3.05549 D98 0.96711 0.00000 -0.00001 0.00003 0.00002 0.96713 D99 -1.10764 0.00000 0.00000 0.00003 0.00003 -1.10761 D100 1.39874 0.00000 -0.00002 -0.00004 -0.00006 1.39869 D101 -2.79827 0.00000 -0.00003 -0.00006 -0.00009 -2.79837 D102 -0.74734 0.00000 -0.00004 -0.00007 -0.00010 -0.74745 D103 -2.70288 0.00000 -0.00002 -0.00007 -0.00010 -2.70297 D104 -0.61671 0.00000 -0.00004 -0.00009 -0.00013 -0.61684 D105 1.43422 0.00000 -0.00005 -0.00010 -0.00014 1.43408 D106 1.01856 0.00000 0.00001 0.00001 0.00002 1.01858 D107 -1.13744 0.00000 0.00001 0.00000 0.00001 -1.13743 D108 3.09836 0.00000 0.00001 0.00001 0.00001 3.09838 D109 3.10276 0.00000 0.00001 0.00000 0.00001 3.10277 D110 0.94676 0.00000 0.00001 0.00000 0.00000 0.94677 D111 -1.10062 0.00000 0.00000 0.00000 0.00001 -1.10062 D112 -1.13112 0.00000 0.00001 0.00001 0.00002 -1.13110 D113 2.99607 0.00000 0.00001 0.00000 0.00001 2.99608 D114 0.94868 0.00000 0.00000 0.00001 0.00001 0.94869 D115 -3.06667 0.00000 -0.00008 -0.00013 -0.00021 -3.06688 D116 -1.01850 0.00000 -0.00006 -0.00014 -0.00020 -1.01870 D117 1.05368 0.00000 -0.00005 -0.00013 -0.00018 1.05350 D118 1.14184 0.00000 -0.00006 -0.00012 -0.00018 1.14166 D119 -3.09318 0.00000 -0.00005 -0.00013 -0.00017 -3.09335 D120 -1.02100 0.00000 -0.00004 -0.00011 -0.00015 -1.02115 D121 -0.88466 0.00000 -0.00005 -0.00010 -0.00016 -0.88482 D122 1.16351 0.00000 -0.00004 -0.00011 -0.00015 1.16335 D123 -3.04750 0.00000 -0.00003 -0.00010 -0.00013 -3.04763 D124 -1.33906 0.00000 0.00009 -0.00021 -0.00012 -1.33918 D125 2.83796 0.00000 0.00007 -0.00021 -0.00014 2.83782 D126 0.81105 0.00000 0.00007 -0.00021 -0.00015 0.81090 D127 -2.91360 0.00000 0.00016 -0.00013 0.00003 -2.91357 D128 -0.83209 0.00000 0.00016 -0.00012 0.00003 -0.83206 D129 1.27061 0.00000 0.00017 -0.00013 0.00004 1.27065 D130 0.28638 0.00000 0.00025 0.00028 0.00053 0.28691 D131 -2.88834 0.00000 0.00025 0.00024 0.00049 -2.88785 D132 -1.84340 0.00000 0.00026 0.00029 0.00055 -1.84285 D133 1.26506 0.00000 0.00026 0.00026 0.00051 1.26557 D134 2.45375 0.00000 0.00025 0.00028 0.00053 2.45427 D135 -0.72098 0.00000 0.00024 0.00025 0.00049 -0.72049 D136 3.12098 0.00000 0.00000 -0.00001 -0.00001 3.12097 D137 0.01296 0.00000 0.00000 0.00003 0.00003 0.01299 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-4.599639D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5356 -DE/DX = 0.0 ! ! R3 R(1,24) 1.4778 -DE/DX = 0.0 ! ! R4 R(1,52) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4037 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3957 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0876 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3924 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3945 -DE/DX = 0.0 ! ! R12 R(5,10) 1.7597 -DE/DX = 0.0 ! ! R13 R(6,7) 1.394 -DE/DX = 0.0 ! ! R14 R(6,9) 1.085 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0857 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4019 -DE/DX = 0.0 ! ! R17 R(13,18) 1.4019 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3961 -DE/DX = 0.0 ! ! R19 R(14,23) 1.0857 -DE/DX = 0.0 ! ! R20 R(15,16) 1.395 -DE/DX = 0.0 ! ! R21 R(15,22) 1.087 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3957 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0868 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0872 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0849 -DE/DX = 0.0 ! ! R27 R(24,25) 1.4632 -DE/DX = 0.0 ! ! R28 R(24,29) 1.4616 -DE/DX = 0.0 ! ! R29 R(25,26) 1.5287 -DE/DX = 0.0 ! ! R30 R(25,50) 1.0949 -DE/DX = 0.0 ! ! R31 R(25,51) 1.1038 -DE/DX = 0.0 ! ! R32 R(26,27) 1.4645 -DE/DX = 0.0 ! ! R33 R(26,48) 1.0949 -DE/DX = 0.0 ! ! R34 R(26,49) 1.1081 -DE/DX = 0.0 ! ! R35 R(27,28) 1.4631 -DE/DX = 0.0 ! ! R36 R(27,34) 1.4616 -DE/DX = 0.0 ! ! R37 R(28,29) 1.5287 -DE/DX = 0.0 ! ! R38 R(28,32) 1.0964 -DE/DX = 0.0 ! ! R39 R(28,33) 1.1077 -DE/DX = 0.0 ! ! R40 R(29,30) 1.105 -DE/DX = 0.0 ! ! R41 R(29,31) 1.0968 -DE/DX = 0.0 ! ! R42 R(34,35) 1.5354 -DE/DX = 0.0 ! ! R43 R(34,46) 1.0963 -DE/DX = 0.0 ! ! R44 R(34,47) 1.1063 -DE/DX = 0.0 ! ! R45 R(35,36) 1.4226 -DE/DX = 0.0 ! ! R46 R(35,44) 1.0937 -DE/DX = 0.0 ! ! R47 R(35,45) 1.1009 -DE/DX = 0.0 ! ! R48 R(36,37) 1.4042 -DE/DX = 0.0 ! ! R49 R(37,38) 1.52 -DE/DX = 0.0 ! ! R50 R(37,42) 1.1044 -DE/DX = 0.0 ! ! R51 R(37,43) 1.0994 -DE/DX = 0.0 ! ! R52 R(38,39) 1.3459 -DE/DX = 0.0 ! ! R53 R(38,41) 1.2116 -DE/DX = 0.0 ! ! R54 R(39,40) 0.9764 -DE/DX = 0.0 ! ! A1 A(2,1,13) 114.5945 -DE/DX = 0.0 ! ! A2 A(2,1,24) 113.7869 -DE/DX = 0.0 ! ! A3 A(2,1,52) 105.9868 -DE/DX = 0.0 ! ! A4 A(13,1,24) 111.3745 -DE/DX = 0.0 ! ! A5 A(13,1,52) 105.9144 -DE/DX = 0.0 ! ! A6 A(24,1,52) 104.1264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6823 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.4412 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.7959 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.7316 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.4847 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.7823 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.9492 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.814 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.2363 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.8821 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.5977 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.519 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.2295 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0843 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.6855 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4101 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.7583 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.8191 -DE/DX = 0.0 ! ! A25 A(1,13,14) 121.2842 -DE/DX = 0.0 ! ! A26 A(1,13,18) 120.2307 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.2838 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.885 -DE/DX = 0.0 ! ! A29 A(13,14,23) 119.8381 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.2767 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.3049 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.5337 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.1614 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.3026 -DE/DX = 0.0 ! ! A35 A(15,16,21) 120.3239 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.3731 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.3318 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.0894 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.5783 -DE/DX = 0.0 ! ! A40 A(13,18,17) 120.8824 -DE/DX = 0.0 ! ! A41 A(13,18,19) 118.637 -DE/DX = 0.0 ! ! A42 A(17,18,19) 120.4796 -DE/DX = 0.0 ! ! A43 A(1,24,25) 116.2233 -DE/DX = 0.0 ! ! A44 A(1,24,29) 114.3 -DE/DX = 0.0 ! ! A45 A(25,24,29) 110.4567 -DE/DX = 0.0 ! ! A46 A(24,25,26) 109.9202 -DE/DX = 0.0 ! ! A47 A(24,25,50) 108.8757 -DE/DX = 0.0 ! ! A48 A(24,25,51) 112.1488 -DE/DX = 0.0 ! ! A49 A(26,25,50) 109.1381 -DE/DX = 0.0 ! ! A50 A(26,25,51) 108.674 -DE/DX = 0.0 ! ! A51 A(50,25,51) 108.0251 -DE/DX = 0.0 ! ! A52 A(25,26,27) 110.5805 -DE/DX = 0.0 ! ! A53 A(25,26,48) 108.7288 -DE/DX = 0.0 ! ! A54 A(25,26,49) 109.3147 -DE/DX = 0.0 ! ! A55 A(27,26,48) 109.4305 -DE/DX = 0.0 ! ! A56 A(27,26,49) 111.1898 -DE/DX = 0.0 ! ! A57 A(48,26,49) 107.5142 -DE/DX = 0.0 ! ! A58 A(26,27,28) 109.6989 -DE/DX = 0.0 ! ! A59 A(26,27,34) 112.8632 -DE/DX = 0.0 ! ! A60 A(28,27,34) 112.7501 -DE/DX = 0.0 ! ! A61 A(27,28,29) 110.4784 -DE/DX = 0.0 ! ! A62 A(27,28,32) 108.6893 -DE/DX = 0.0 ! ! A63 A(27,28,33) 111.8049 -DE/DX = 0.0 ! ! A64 A(29,28,32) 109.0838 -DE/DX = 0.0 ! ! A65 A(29,28,33) 108.9132 -DE/DX = 0.0 ! ! A66 A(32,28,33) 107.7989 -DE/DX = 0.0 ! ! A67 A(24,29,28) 110.0044 -DE/DX = 0.0 ! ! A68 A(24,29,30) 112.4029 -DE/DX = 0.0 ! ! A69 A(24,29,31) 108.7387 -DE/DX = 0.0 ! ! A70 A(28,29,30) 108.7988 -DE/DX = 0.0 ! ! A71 A(28,29,31) 109.04 -DE/DX = 0.0 ! ! A72 A(30,29,31) 107.782 -DE/DX = 0.0 ! ! A73 A(27,34,35) 111.5528 -DE/DX = 0.0 ! ! A74 A(27,34,46) 107.8038 -DE/DX = 0.0 ! ! A75 A(27,34,47) 112.6472 -DE/DX = 0.0 ! ! A76 A(35,34,46) 108.9123 -DE/DX = 0.0 ! ! A77 A(35,34,47) 108.9998 -DE/DX = 0.0 ! ! A78 A(46,34,47) 106.7462 -DE/DX = 0.0 ! ! A79 A(34,35,36) 112.7858 -DE/DX = 0.0 ! ! A80 A(34,35,44) 110.7282 -DE/DX = 0.0 ! ! A81 A(34,35,45) 109.5128 -DE/DX = 0.0 ! ! A82 A(36,35,44) 105.0166 -DE/DX = 0.0 ! ! A83 A(36,35,45) 110.8299 -DE/DX = 0.0 ! ! A84 A(44,35,45) 107.7874 -DE/DX = 0.0 ! ! A85 A(35,36,37) 114.5871 -DE/DX = 0.0 ! ! A86 A(36,37,38) 111.8872 -DE/DX = 0.0 ! ! A87 A(36,37,42) 111.3923 -DE/DX = 0.0 ! ! A88 A(36,37,43) 113.2517 -DE/DX = 0.0 ! ! A89 A(38,37,42) 106.6394 -DE/DX = 0.0 ! ! A90 A(38,37,43) 106.409 -DE/DX = 0.0 ! ! A91 A(42,37,43) 106.8509 -DE/DX = 0.0 ! ! A92 A(37,38,39) 113.892 -DE/DX = 0.0 ! ! A93 A(37,38,41) 122.4506 -DE/DX = 0.0 ! ! A94 A(39,38,41) 123.6282 -DE/DX = 0.0 ! ! A95 A(38,39,40) 105.5223 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 133.6776 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -49.661 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) -96.5462 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) 80.1151 -DE/DX = 0.0 ! ! D5 D(52,1,2,3) 17.2654 -DE/DX = 0.0 ! ! D6 D(52,1,2,7) -166.0733 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -29.1512 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) 156.0939 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) -160.1077 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) 25.1375 -DE/DX = 0.0 ! ! D11 D(52,1,13,14) 87.3027 -DE/DX = 0.0 ! ! D12 D(52,1,13,18) -87.4522 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) -59.3158 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) 71.2161 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) 72.0556 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) -157.4125 -DE/DX = 0.0 ! ! D17 D(52,1,24,25) -174.2326 -DE/DX = 0.0 ! ! D18 D(52,1,24,29) -43.7007 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 176.5137 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -3.9295 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -0.3013 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) 179.2555 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) -176.3338 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) 4.9657 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.3874 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) -178.3132 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.0354 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) 179.7047 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) -179.5952 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) 0.1449 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 0.3007 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) 179.9153 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) -179.4409 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.1737 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -0.2172 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) 179.4874 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) -179.8321 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) -0.1275 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.1356 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 178.5768 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) -179.8384 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) -1.126 -DE/DX = 0.0 ! ! D43 D(1,13,14,15) -175.6738 -DE/DX = 0.0 ! ! D44 D(1,13,14,23) 4.1698 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) -0.8198 -DE/DX = 0.0 ! ! D46 D(18,13,14,23) 179.0238 -DE/DX = 0.0 ! ! D47 D(1,13,18,17) 176.0365 -DE/DX = 0.0 ! ! D48 D(1,13,18,19) -3.6049 -DE/DX = 0.0 ! ! D49 D(14,13,18,17) 1.1264 -DE/DX = 0.0 ! ! D50 D(14,13,18,19) -178.5151 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) -0.0073 -DE/DX = 0.0 ! ! D52 D(13,14,15,22) -179.9295 -DE/DX = 0.0 ! ! D53 D(23,14,15,16) -179.8518 -DE/DX = 0.0 ! ! D54 D(23,14,15,22) 0.226 -DE/DX = 0.0 ! ! D55 D(14,15,16,17) 0.5449 -DE/DX = 0.0 ! ! D56 D(14,15,16,21) -179.6995 -DE/DX = 0.0 ! ! D57 D(22,15,16,17) -179.5334 -DE/DX = 0.0 ! ! D58 D(22,15,16,21) 0.2222 -DE/DX = 0.0 ! ! D59 D(15,16,17,18) -0.2404 -DE/DX = 0.0 ! ! D60 D(15,16,17,20) 179.5123 -DE/DX = 0.0 ! ! D61 D(21,16,17,18) -179.9958 -DE/DX = 0.0 ! ! D62 D(21,16,17,20) -0.2431 -DE/DX = 0.0 ! ! D63 D(16,17,18,13) -0.6088 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) 179.0261 -DE/DX = 0.0 ! ! D65 D(20,17,18,13) 179.6373 -DE/DX = 0.0 ! ! D66 D(20,17,18,19) -0.7279 -DE/DX = 0.0 ! ! D67 D(1,24,25,26) -169.6379 -DE/DX = 0.0 ! ! D68 D(1,24,25,50) -50.1374 -DE/DX = 0.0 ! ! D69 D(1,24,25,51) 69.3509 -DE/DX = 0.0 ! ! D70 D(29,24,25,26) 58.0366 -DE/DX = 0.0 ! ! D71 D(29,24,25,50) 177.5371 -DE/DX = 0.0 ! ! D72 D(29,24,25,51) -62.9746 -DE/DX = 0.0 ! ! D73 D(1,24,29,28) 168.5331 -DE/DX = 0.0 ! ! D74 D(1,24,29,30) -70.067 -DE/DX = 0.0 ! ! D75 D(1,24,29,31) 49.1854 -DE/DX = 0.0 ! ! D76 D(25,24,29,28) -58.1618 -DE/DX = 0.0 ! ! D77 D(25,24,29,30) 63.2381 -DE/DX = 0.0 ! ! D78 D(25,24,29,31) -177.5095 -DE/DX = 0.0 ! ! D79 D(24,25,26,27) -58.1657 -DE/DX = 0.0 ! ! D80 D(24,25,26,48) -178.3323 -DE/DX = 0.0 ! ! D81 D(24,25,26,49) 64.5675 -DE/DX = 0.0 ! ! D82 D(50,25,26,27) -177.506 -DE/DX = 0.0 ! ! D83 D(50,25,26,48) 62.3274 -DE/DX = 0.0 ! ! D84 D(50,25,26,49) -54.7728 -DE/DX = 0.0 ! ! D85 D(51,25,26,27) 64.9116 -DE/DX = 0.0 ! ! D86 D(51,25,26,48) -55.2549 -DE/DX = 0.0 ! ! D87 D(51,25,26,49) -172.3552 -DE/DX = 0.0 ! ! D88 D(25,26,27,28) 58.2186 -DE/DX = 0.0 ! ! D89 D(25,26,27,34) -175.1447 -DE/DX = 0.0 ! ! D90 D(48,26,27,28) 177.9639 -DE/DX = 0.0 ! ! D91 D(48,26,27,34) -55.3993 -DE/DX = 0.0 ! ! D92 D(49,26,27,28) -63.4153 -DE/DX = 0.0 ! ! D93 D(49,26,27,34) 63.2215 -DE/DX = 0.0 ! ! D94 D(26,27,28,29) -58.234 -DE/DX = 0.0 ! ! D95 D(26,27,28,32) -177.8882 -DE/DX = 0.0 ! ! D96 D(26,27,28,33) 63.2374 -DE/DX = 0.0 ! ! D97 D(34,27,28,29) 175.0654 -DE/DX = 0.0 ! ! D98 D(34,27,28,32) 55.4112 -DE/DX = 0.0 ! ! D99 D(34,27,28,33) -63.4632 -DE/DX = 0.0 ! ! D100 D(26,27,34,35) 80.1422 -DE/DX = 0.0 ! ! D101 D(26,27,34,46) -160.3293 -DE/DX = 0.0 ! ! D102 D(26,27,34,47) -42.8196 -DE/DX = 0.0 ! ! D103 D(28,27,34,35) -154.8634 -DE/DX = 0.0 ! ! D104 D(28,27,34,46) -35.3349 -DE/DX = 0.0 ! ! D105 D(28,27,34,47) 82.1748 -DE/DX = 0.0 ! ! D106 D(27,28,29,24) 58.3593 -DE/DX = 0.0 ! ! D107 D(27,28,29,30) -65.1704 -DE/DX = 0.0 ! ! D108 D(27,28,29,31) 177.523 -DE/DX = 0.0 ! ! D109 D(32,28,29,24) 177.7753 -DE/DX = 0.0 ! ! D110 D(32,28,29,30) 54.2456 -DE/DX = 0.0 ! ! D111 D(32,28,29,31) -63.061 -DE/DX = 0.0 ! ! D112 D(33,28,29,24) -64.8084 -DE/DX = 0.0 ! ! D113 D(33,28,29,30) 171.6619 -DE/DX = 0.0 ! ! D114 D(33,28,29,31) 54.3553 -DE/DX = 0.0 ! ! D115 D(27,34,35,36) -175.7072 -DE/DX = 0.0 ! ! D116 D(27,34,35,44) -58.3557 -DE/DX = 0.0 ! ! D117 D(27,34,35,45) 60.3713 -DE/DX = 0.0 ! ! D118 D(46,34,35,36) 65.4225 -DE/DX = 0.0 ! ! D119 D(46,34,35,44) -177.2261 -DE/DX = 0.0 ! ! D120 D(46,34,35,45) -58.4991 -DE/DX = 0.0 ! ! D121 D(47,34,35,36) -50.6875 -DE/DX = 0.0 ! ! D122 D(47,34,35,44) 66.664 -DE/DX = 0.0 ! ! D123 D(47,34,35,45) -174.6091 -DE/DX = 0.0 ! ! D124 D(34,35,36,37) -76.7225 -DE/DX = 0.0 ! ! D125 D(44,35,36,37) 162.6033 -DE/DX = 0.0 ! ! D126 D(45,35,36,37) 46.4696 -DE/DX = 0.0 ! ! D127 D(35,36,37,38) -166.937 -DE/DX = 0.0 ! ! D128 D(35,36,37,42) -47.6751 -DE/DX = 0.0 ! ! D129 D(35,36,37,43) 72.8006 -DE/DX = 0.0 ! ! D130 D(36,37,38,39) 16.4085 -DE/DX = 0.0 ! ! D131 D(36,37,38,41) -165.4899 -DE/DX = 0.0 ! ! D132 D(42,37,38,39) -105.6192 -DE/DX = 0.0 ! ! D133 D(42,37,38,41) 72.4824 -DE/DX = 0.0 ! ! D134 D(43,37,38,39) 140.5893 -DE/DX = 0.0 ! ! D135 D(43,37,38,41) -41.309 -DE/DX = 0.0 ! ! D136 D(37,38,39,40) 178.8188 -DE/DX = 0.0 ! ! D137 D(41,38,39,40) 0.7427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273542 -0.844112 0.877002 2 6 0 -2.841971 0.518154 0.464362 3 6 0 -3.129344 1.475910 1.445465 4 6 0 -3.580171 2.754381 1.113482 5 6 0 -3.746665 3.082745 -0.229407 6 6 0 -3.475563 2.152801 -1.232585 7 6 0 -3.027929 0.880875 -0.878807 8 1 0 -2.841239 0.154567 -1.663961 9 1 0 -3.617727 2.419802 -2.274539 10 17 0 -4.316338 4.689100 -0.667193 11 1 0 -3.802848 3.483110 1.885770 12 1 0 -3.006622 1.220142 2.495467 13 6 0 -2.950174 -2.048608 0.206548 14 6 0 -4.293330 -2.000291 -0.192123 15 6 0 -4.925563 -3.128103 -0.718740 16 6 0 -4.225956 -4.327072 -0.857061 17 6 0 -2.891528 -4.389835 -0.452915 18 6 0 -2.262745 -3.263686 0.079103 19 1 0 -1.230286 -3.314023 0.408589 20 1 0 -2.336527 -5.319859 -0.547565 21 1 0 -4.716427 -5.203894 -1.271503 22 1 0 -5.967566 -3.065674 -1.021939 23 1 0 -4.854323 -1.076465 -0.089623 24 7 0 -0.801500 -0.930050 0.779395 25 6 0 -0.226589 -0.695259 -0.545453 26 6 0 1.256054 -1.067506 -0.543248 27 7 0 1.980222 -0.291356 0.465745 28 6 0 1.396352 -0.531799 1.785616 29 6 0 -0.085413 -0.156035 1.791452 30 1 0 -0.177117 0.933452 1.631287 31 1 0 -0.509146 -0.386625 2.776465 32 1 0 1.925490 0.085052 2.521516 33 1 0 1.499488 -1.590542 2.094474 34 6 0 3.422684 -0.525224 0.434657 35 6 0 4.100975 0.281642 -0.681727 36 8 0 5.490434 -0.000044 -0.798826 37 6 0 6.293256 0.600971 0.183982 38 6 0 7.769824 0.531400 -0.170075 39 8 0 8.007330 0.244835 -1.463483 40 1 0 8.979118 0.249757 -1.558023 41 8 0 8.643600 0.751937 0.639700 42 1 0 6.047419 1.670660 0.306162 43 1 0 6.189027 0.134872 1.174254 44 1 0 3.676808 0.025741 -1.656763 45 1 0 3.932269 1.356392 -0.513184 46 1 0 3.834195 -0.210510 1.400845 47 1 0 3.678310 -1.594598 0.312423 48 1 0 1.672986 -0.856526 -1.533485 49 1 0 1.360443 -2.155735 -0.362424 50 1 0 -0.752312 -1.319429 -1.275405 51 1 0 -0.326173 0.357602 -0.861688 52 1 0 -2.477448 -0.944035 1.952882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2124930 0.0669771 0.0545404 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54900 -19.20047 -19.15982 -19.14079 -14.33399 Alpha occ. eigenvalues -- -14.33210 -10.32533 -10.25520 -10.25437 -10.23681 Alpha occ. eigenvalues -- -10.23308 -10.21375 -10.21324 -10.21288 -10.21239 Alpha occ. eigenvalues -- -10.20991 -10.20683 -10.20673 -10.20531 -10.20449 Alpha occ. eigenvalues -- -10.20313 -10.19752 -10.18957 -10.18902 -10.18847 Alpha occ. eigenvalues -- -10.18753 -10.18419 -9.46529 -7.22922 -7.21958 Alpha occ. eigenvalues -- -7.21927 -1.11080 -1.04433 -1.01813 -0.95047 Alpha occ. eigenvalues -- -0.91377 -0.89086 -0.85233 -0.83902 -0.78472 Alpha occ. eigenvalues -- -0.76894 -0.76743 -0.76081 -0.74248 -0.73646 Alpha occ. eigenvalues -- -0.72883 -0.68803 -0.65388 -0.64264 -0.62399 Alpha occ. eigenvalues -- -0.61996 -0.60751 -0.60241 -0.59614 -0.57745 Alpha occ. eigenvalues -- -0.55663 -0.52028 -0.51729 -0.51343 -0.50492 Alpha occ. eigenvalues -- -0.49497 -0.48869 -0.48283 -0.47349 -0.47230 Alpha occ. eigenvalues -- -0.46725 -0.46266 -0.46182 -0.45098 -0.44793 Alpha occ. eigenvalues -- -0.43896 -0.43730 -0.43386 -0.42520 -0.42066 Alpha occ. eigenvalues -- -0.41600 -0.40699 -0.40296 -0.39947 -0.39432 Alpha occ. eigenvalues -- -0.38827 -0.37863 -0.37614 -0.36574 -0.36486 Alpha occ. eigenvalues -- -0.35614 -0.35427 -0.34636 -0.34377 -0.33757 Alpha occ. eigenvalues -- -0.33304 -0.32622 -0.32323 -0.31690 -0.31302 Alpha occ. eigenvalues -- -0.27891 -0.26621 -0.26534 -0.25052 -0.24761 Alpha occ. eigenvalues -- -0.24131 -0.22293 -0.21895 Alpha virt. eigenvalues -- -0.01914 -0.01611 -0.00387 0.00215 0.00553 Alpha virt. eigenvalues -- 0.02883 0.06705 0.07726 0.09196 0.09379 Alpha virt. eigenvalues -- 0.09888 0.10443 0.11600 0.11852 0.12456 Alpha virt. eigenvalues -- 0.12920 0.13254 0.13965 0.14549 0.14672 Alpha virt. eigenvalues -- 0.15134 0.15335 0.15715 0.16321 0.16385 Alpha virt. eigenvalues -- 0.17082 0.17467 0.18093 0.18167 0.18249 Alpha virt. eigenvalues -- 0.18970 0.19668 0.20270 0.20793 0.21004 Alpha virt. eigenvalues -- 0.21564 0.22583 0.23274 0.23658 0.24653 Alpha virt. eigenvalues -- 0.25231 0.25970 0.26722 0.27114 0.28010 Alpha virt. eigenvalues -- 0.28441 0.28837 0.29065 0.29220 0.30586 Alpha virt. eigenvalues -- 0.30833 0.32637 0.33114 0.33140 0.35831 Alpha virt. eigenvalues -- 0.36779 0.36936 0.40393 0.41710 0.42485 Alpha virt. eigenvalues -- 0.44412 0.46025 0.46662 0.49151 0.50011 Alpha virt. eigenvalues -- 0.50539 0.51939 0.52449 0.52740 0.53498 Alpha virt. eigenvalues -- 0.53684 0.53785 0.54610 0.55249 0.55604 Alpha virt. eigenvalues -- 0.55932 0.56318 0.56615 0.57203 0.57548 Alpha virt. eigenvalues -- 0.58108 0.58429 0.58636 0.59179 0.59805 Alpha virt. eigenvalues -- 0.60098 0.60274 0.60553 0.60725 0.61265 Alpha virt. eigenvalues -- 0.61619 0.62210 0.62292 0.62830 0.63215 Alpha virt. eigenvalues -- 0.63775 0.64836 0.65601 0.66402 0.67375 Alpha virt. eigenvalues -- 0.67869 0.68643 0.71306 0.72201 0.73039 Alpha virt. eigenvalues -- 0.73972 0.74282 0.74851 0.75391 0.76030 Alpha virt. eigenvalues -- 0.77573 0.77795 0.78586 0.79233 0.80597 Alpha virt. eigenvalues -- 0.81100 0.81712 0.81902 0.82355 0.83163 Alpha virt. eigenvalues -- 0.83377 0.83807 0.83931 0.84213 0.84699 Alpha virt. eigenvalues -- 0.85155 0.86304 0.86837 0.87150 0.87437 Alpha virt. eigenvalues -- 0.87944 0.88102 0.88731 0.89482 0.89716 Alpha virt. eigenvalues -- 0.90246 0.90987 0.91456 0.91978 0.92675 Alpha virt. eigenvalues -- 0.92767 0.93152 0.93671 0.94155 0.94583 Alpha virt. eigenvalues -- 0.95522 0.95994 0.96214 0.97675 0.98127 Alpha virt. eigenvalues -- 0.98325 0.99347 0.99960 1.00913 1.01731 Alpha virt. eigenvalues -- 1.02081 1.03249 1.05007 1.05037 1.07035 Alpha virt. eigenvalues -- 1.07646 1.08355 1.09137 1.10588 1.10880 Alpha virt. eigenvalues -- 1.12619 1.12842 1.13878 1.15158 1.15861 Alpha virt. eigenvalues -- 1.16907 1.17849 1.19577 1.20979 1.24202 Alpha virt. eigenvalues -- 1.25289 1.25296 1.27088 1.27452 1.28576 Alpha virt. eigenvalues -- 1.30117 1.33335 1.34193 1.34750 1.35700 Alpha virt. eigenvalues -- 1.36511 1.38621 1.39269 1.41280 1.41533 Alpha virt. eigenvalues -- 1.42233 1.42968 1.44015 1.44041 1.44881 Alpha virt. eigenvalues -- 1.46327 1.47731 1.47892 1.48644 1.49679 Alpha virt. eigenvalues -- 1.50279 1.51311 1.51642 1.51667 1.53603 Alpha virt. eigenvalues -- 1.55144 1.59190 1.60600 1.63057 1.64525 Alpha virt. eigenvalues -- 1.67386 1.68457 1.69793 1.72643 1.73294 Alpha virt. eigenvalues -- 1.74562 1.75016 1.76868 1.77791 1.78885 Alpha virt. eigenvalues -- 1.79380 1.81138 1.81827 1.82897 1.83597 Alpha virt. eigenvalues -- 1.83844 1.84093 1.85920 1.86031 1.87314 Alpha virt. eigenvalues -- 1.88610 1.89518 1.89910 1.90694 1.91443 Alpha virt. eigenvalues -- 1.92183 1.92706 1.93588 1.94330 1.95236 Alpha virt. eigenvalues -- 1.96290 1.96829 1.98441 1.98941 2.00507 Alpha virt. eigenvalues -- 2.01240 2.02472 2.03754 2.04136 2.05566 Alpha virt. eigenvalues -- 2.05871 2.06613 2.06986 2.08821 2.09710 Alpha virt. eigenvalues -- 2.10698 2.11200 2.12190 2.13131 2.13888 Alpha virt. eigenvalues -- 2.14496 2.14928 2.15151 2.16538 2.16885 Alpha virt. eigenvalues -- 2.17576 2.19651 2.20597 2.22868 2.23610 Alpha virt. eigenvalues -- 2.25018 2.26867 2.28049 2.29140 2.29769 Alpha virt. eigenvalues -- 2.30519 2.30922 2.31492 2.32204 2.33326 Alpha virt. eigenvalues -- 2.34618 2.36331 2.38199 2.39637 2.40022 Alpha virt. eigenvalues -- 2.42483 2.44038 2.44829 2.50402 2.51080 Alpha virt. eigenvalues -- 2.53078 2.55300 2.57623 2.58247 2.58909 Alpha virt. eigenvalues -- 2.59708 2.61015 2.62697 2.63601 2.64610 Alpha virt. eigenvalues -- 2.65374 2.66797 2.67539 2.67789 2.70440 Alpha virt. eigenvalues -- 2.71242 2.73043 2.74978 2.75737 2.76806 Alpha virt. eigenvalues -- 2.77011 2.77749 2.78690 2.79131 2.79849 Alpha virt. eigenvalues -- 2.82721 2.86554 2.87342 2.89650 2.91436 Alpha virt. eigenvalues -- 2.93316 2.95518 2.99792 3.03618 3.04209 Alpha virt. eigenvalues -- 3.12756 3.13907 3.36703 3.41448 3.80624 Alpha virt. eigenvalues -- 3.97685 4.05051 4.08021 4.08969 4.09707 Alpha virt. eigenvalues -- 4.11403 4.12805 4.12892 4.15332 4.16827 Alpha virt. eigenvalues -- 4.17149 4.23410 4.25623 4.28149 4.33700 Alpha virt. eigenvalues -- 4.34848 4.35173 4.37754 4.42630 4.46912 Alpha virt. eigenvalues -- 4.50453 4.53442 4.55587 4.56779 4.69233 Alpha virt. eigenvalues -- 4.72957 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.107451 2 C 0.168709 3 C -0.194063 4 C -0.127994 5 C -0.067013 6 C -0.133028 7 C -0.174731 8 H 0.148710 9 H 0.156070 10 Cl -0.025670 11 H 0.155182 12 H 0.135540 13 C 0.117616 14 C -0.181734 15 C -0.137280 16 C -0.125974 17 C -0.133760 18 C -0.173465 19 H 0.144969 20 H 0.128654 21 H 0.128403 22 H 0.129825 23 H 0.136312 24 N -0.407097 25 C -0.137933 26 C -0.130735 27 N -0.407276 28 C -0.121661 29 C -0.125814 30 H 0.133491 31 H 0.134106 32 H 0.138563 33 H 0.120090 34 C -0.135143 35 C -0.024641 36 O -0.463605 37 C -0.090165 38 C 0.553245 39 O -0.537308 40 H 0.410200 41 O -0.461785 42 H 0.160591 43 H 0.165976 44 H 0.152804 45 H 0.134518 46 H 0.136633 47 H 0.131192 48 H 0.142132 49 H 0.122017 50 H 0.148232 51 H 0.137044 52 H 0.154502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047051 2 C 0.168709 3 C -0.058523 4 C 0.027188 5 C -0.067013 6 C 0.023042 7 C -0.026021 10 Cl -0.025670 13 C 0.117616 14 C -0.045422 15 C -0.007455 16 C 0.002429 17 C -0.005106 18 C -0.028496 24 N -0.407097 25 C 0.147343 26 C 0.133414 27 N -0.407276 28 C 0.136992 29 C 0.141783 34 C 0.132682 35 C 0.262681 36 O -0.463605 37 C 0.236402 38 C 0.553245 39 O -0.127108 41 O -0.461785 Electronic spatial extent (au): = 18399.9232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9390 Y= -1.3862 Z= 0.2000 Tot= 1.6862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3519 YY= -170.5155 ZZ= -159.4463 XY= 4.9921 XZ= -8.1433 YZ= 3.4719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5806 YY= 0.2557 ZZ= 11.3249 XY= 4.9921 XZ= -8.1433 YZ= 3.4719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.8869 YYY= -39.7700 ZZZ= 2.3697 XYY= 56.3848 XXY= -50.2893 XXZ= -119.5273 XZZ= 14.8812 YZZ= 20.2188 YYZ= -7.2077 XYZ= -32.1358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18092.7815 YYYY= -5262.1693 ZZZZ= -1026.4278 XXXY= -82.7274 XXXZ= -1271.7194 YYYX= 184.4258 YYYZ= 97.0147 ZZZX= -62.3876 ZZZY= -18.7132 XXYY= -3856.9827 XXZZ= -3044.7093 YYZZ= -1061.3095 XXYZ= -11.1938 YYXZ= 3.7533 ZZXY= -66.8177 N-N= 2.476907607833D+03 E-N=-8.721365544540D+03 KE= 1.598414050404D+03 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C21H25Cl1N2O3\BESSELMAN\10-J un-2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C21H25O3N2Cl (R)-cetirizine\\0,1\C,0.0214459519,-0.026407268,0.0053401547\C,-0.0565 540886,0.0217325327,1.5352915412\C,1.121442863,0.1182687217,2.28725259 32\C,1.0970821399,0.2371631155,3.677654283\C,-0.1325276519,0.260790076 1,4.3306427779\C,-1.3251439028,0.161403989,3.6147891871\C,-1.277941471 4,0.0415750101,2.2267168552\H,-2.2094758202,-0.0588637588,1.6780829624 \H,-2.2758109094,0.172856988,4.137540201\Cl,-0.1830879511,0.4078801659 ,6.0834607474\H,2.0187891476,0.306134316,4.2457736496\H,2.0835378022,0 .0933838581,1.7805608809\C,-0.8469835591,-1.1131614515,-0.6450024504\C ,-1.1432065831,-2.3072916263,0.0270437659\C,-1.8577829334,-3.326818807 8,-0.6045802927\C,-2.2904154997,-3.1715134305,-1.9217052238\C,-1.99138 96522,-1.9914000186,-2.6042641343\C,-1.2716885353,-0.9758686973,-1.973 9087406\H,-1.0243275958,-0.0640520841,-2.5072665757\H,-2.3154013349,-1 .8600756778,-3.633681017\H,-2.8509274184,-3.9630238968,-2.4120924998\H ,-2.0763525512,-4.2432525497,-0.0623867267\H,-0.8124887842,-2.44685506 18,1.0516522563\N,-0.1822062394,1.2856288202,-0.6434335081\C,-1.459541 8384,1.94750946,-0.3766010352\C,-1.6273669161,3.1496257177,-1.30587768 86\N,-0.5227558565,4.0949231498,-1.1294091209\C,0.7490735453,3.4227195 549,-1.3965600717\C,0.9254344153,2.2225838712,-0.4662737495\H,1.006456 2744,2.5870880025,0.573734238\H,1.8629859207,1.711075237,-0.7159322282 \H,1.5654451324,4.1337069686,-1.2231379303\H,0.8188951838,3.0765028023 ,-2.4464291854\C,-0.6911715142,5.3176917709,-1.9122449208\C,-1.6499327 833,6.3001524935,-1.2245169701\O,-1.9091457732,7.4577707686,-2.0096180 333\C,-0.8721194885,8.4044516817,-2.0147399716\C,-1.3226652423,9.73530 79285,-2.5946347761\O,-2.6594944503,9.8760702173,-2.6617752021\H,-2.81 01890374,10.7682526818,-3.0287023178\O,-0.5396127891,10.5974048642,-2. 9285136062\H,-0.5105121095,8.6113406423,-0.9919805404\H,0.0009199787,8 .0886710803,-2.6036674897\H,-2.6292172691,5.8393275635,-1.0672295616\H ,-1.2467623884,6.5780679882,-0.2385285323\H,0.2927623998,5.7911645727, -2.0102371962\H,-1.0533626585,5.1198686938,-2.9386607461\H,-2.57376452 73,3.6471111041,-1.0697533263\H,-1.6887519612,2.7965672272,-2.35440824 69\H,-2.2718775878,1.2364763294,-0.5592053424\H,-1.5380248273,2.294806 3641,0.6682254013\H,1.0619199651,-0.2869077274,-0.2368038532\\Version= EM64L-G09RevD.01\State=1-A\HF=-1610.6306052\RMSD=8.133e-09\RMSF=2.641e -06\Dipole=-0.0165685,-0.5616048,-0.3527259\Quadrupole=9.6810625,-4.09 95319,-5.5815306,-3.5264684,1.921264,6.5310038\PG=C01 [X(C21H25Cl1N2O3 )]\\@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 5 hours 14 minutes 38.9 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 18:13:17 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379423/Gau-14162.chk" --------------------------- C21H25O3N2Cl (R)-cetirizine --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0214459519,-0.026407268,0.0053401547 C,0,-0.0565540886,0.0217325327,1.5352915412 C,0,1.121442863,0.1182687217,2.2872525932 C,0,1.0970821399,0.2371631155,3.677654283 C,0,-0.1325276519,0.2607900761,4.3306427779 C,0,-1.3251439028,0.161403989,3.6147891871 C,0,-1.2779414714,0.0415750101,2.2267168552 H,0,-2.2094758202,-0.0588637588,1.6780829624 H,0,-2.2758109094,0.172856988,4.137540201 Cl,0,-0.1830879511,0.4078801659,6.0834607474 H,0,2.0187891476,0.306134316,4.2457736496 H,0,2.0835378022,0.0933838581,1.7805608809 C,0,-0.8469835591,-1.1131614515,-0.6450024504 C,0,-1.1432065831,-2.3072916263,0.0270437659 C,0,-1.8577829334,-3.3268188078,-0.6045802927 C,0,-2.2904154997,-3.1715134305,-1.9217052238 C,0,-1.9913896522,-1.9914000186,-2.6042641343 C,0,-1.2716885353,-0.9758686973,-1.9739087406 H,0,-1.0243275958,-0.0640520841,-2.5072665757 H,0,-2.3154013349,-1.8600756778,-3.633681017 H,0,-2.8509274184,-3.9630238968,-2.4120924998 H,0,-2.0763525512,-4.2432525497,-0.0623867267 H,0,-0.8124887842,-2.4468550618,1.0516522563 N,0,-0.1822062394,1.2856288202,-0.6434335081 C,0,-1.4595418384,1.94750946,-0.3766010352 C,0,-1.6273669161,3.1496257177,-1.3058776886 N,0,-0.5227558565,4.0949231498,-1.1294091209 C,0,0.7490735453,3.4227195549,-1.3965600717 C,0,0.9254344153,2.2225838712,-0.4662737495 H,0,1.0064562744,2.5870880025,0.573734238 H,0,1.8629859207,1.711075237,-0.7159322282 H,0,1.5654451324,4.1337069686,-1.2231379303 H,0,0.8188951838,3.0765028023,-2.4464291854 C,0,-0.6911715142,5.3176917709,-1.9122449208 C,0,-1.6499327833,6.3001524935,-1.2245169701 O,0,-1.9091457732,7.4577707686,-2.0096180333 C,0,-0.8721194885,8.4044516817,-2.0147399716 C,0,-1.3226652423,9.7353079285,-2.5946347761 O,0,-2.6594944503,9.8760702173,-2.6617752021 H,0,-2.8101890374,10.7682526818,-3.0287023178 O,0,-0.5396127891,10.5974048642,-2.9285136062 H,0,-0.5105121095,8.6113406423,-0.9919805404 H,0,0.0009199787,8.0886710803,-2.6036674897 H,0,-2.6292172691,5.8393275635,-1.0672295616 H,0,-1.2467623884,6.5780679882,-0.2385285323 H,0,0.2927623998,5.7911645727,-2.0102371962 H,0,-1.0533626585,5.1198686938,-2.9386607461 H,0,-2.5737645273,3.6471111041,-1.0697533263 H,0,-1.6887519612,2.7965672272,-2.3544082469 H,0,-2.2718775878,1.2364763294,-0.5592053424 H,0,-1.5380248273,2.2948063641,0.6682254013 H,0,1.0619199651,-0.2869077274,-0.2368038532 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5356 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.4778 calculate D2E/DX2 analytically ! ! R4 R(1,52) 1.0996 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4037 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3957 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0876 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3924 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0849 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3945 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.7597 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.394 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.085 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.4019 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.4019 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3961 calculate D2E/DX2 analytically ! ! R19 R(14,23) 1.0857 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.395 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.087 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3957 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.0868 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3952 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0872 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.0849 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.4632 calculate D2E/DX2 analytically ! ! R28 R(24,29) 1.4616 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.5287 calculate D2E/DX2 analytically ! ! R30 R(25,50) 1.0949 calculate D2E/DX2 analytically ! ! R31 R(25,51) 1.1038 calculate D2E/DX2 analytically ! ! R32 R(26,27) 1.4645 calculate D2E/DX2 analytically ! ! R33 R(26,48) 1.0949 calculate D2E/DX2 analytically ! ! R34 R(26,49) 1.1081 calculate D2E/DX2 analytically ! ! R35 R(27,28) 1.4631 calculate D2E/DX2 analytically ! ! R36 R(27,34) 1.4616 calculate D2E/DX2 analytically ! ! R37 R(28,29) 1.5287 calculate D2E/DX2 analytically ! ! R38 R(28,32) 1.0964 calculate D2E/DX2 analytically ! ! R39 R(28,33) 1.1077 calculate D2E/DX2 analytically ! ! R40 R(29,30) 1.105 calculate D2E/DX2 analytically ! ! R41 R(29,31) 1.0968 calculate D2E/DX2 analytically ! ! R42 R(34,35) 1.5354 calculate D2E/DX2 analytically ! ! R43 R(34,46) 1.0963 calculate D2E/DX2 analytically ! ! R44 R(34,47) 1.1063 calculate D2E/DX2 analytically ! ! R45 R(35,36) 1.4226 calculate D2E/DX2 analytically ! ! R46 R(35,44) 1.0937 calculate D2E/DX2 analytically ! ! R47 R(35,45) 1.1009 calculate D2E/DX2 analytically ! ! R48 R(36,37) 1.4042 calculate D2E/DX2 analytically ! ! R49 R(37,38) 1.52 calculate D2E/DX2 analytically ! ! R50 R(37,42) 1.1044 calculate D2E/DX2 analytically ! ! R51 R(37,43) 1.0994 calculate D2E/DX2 analytically ! ! R52 R(38,39) 1.3459 calculate D2E/DX2 analytically ! ! R53 R(38,41) 1.2116 calculate D2E/DX2 analytically ! ! R54 R(39,40) 0.9764 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 114.5945 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 113.7869 calculate D2E/DX2 analytically ! ! A3 A(2,1,52) 105.9868 calculate D2E/DX2 analytically ! ! A4 A(13,1,24) 111.3745 calculate D2E/DX2 analytically ! ! A5 A(13,1,52) 105.9144 calculate D2E/DX2 analytically ! ! A6 A(24,1,52) 104.1264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.6823 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.4412 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.7959 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.7316 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.4847 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.7823 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.9492 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.814 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.2363 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.8821 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.5977 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.519 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.2295 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.0843 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.6855 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.4101 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.7583 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.8191 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 121.2842 calculate D2E/DX2 analytically ! ! A26 A(1,13,18) 120.2307 calculate D2E/DX2 analytically ! ! A27 A(14,13,18) 118.2838 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 120.885 calculate D2E/DX2 analytically ! ! A29 A(13,14,23) 119.8381 calculate D2E/DX2 analytically ! ! A30 A(15,14,23) 119.2767 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 120.3049 calculate D2E/DX2 analytically ! ! A32 A(14,15,22) 119.5337 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 120.1614 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 119.3026 calculate D2E/DX2 analytically ! ! A35 A(15,16,21) 120.3239 calculate D2E/DX2 analytically ! ! A36 A(17,16,21) 120.3731 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 120.3318 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.0894 calculate D2E/DX2 analytically ! ! A39 A(18,17,20) 119.5783 calculate D2E/DX2 analytically ! ! A40 A(13,18,17) 120.8824 calculate D2E/DX2 analytically ! ! A41 A(13,18,19) 118.637 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 120.4796 calculate D2E/DX2 analytically ! ! A43 A(1,24,25) 116.2233 calculate D2E/DX2 analytically ! ! A44 A(1,24,29) 114.3 calculate D2E/DX2 analytically ! ! A45 A(25,24,29) 110.4567 calculate D2E/DX2 analytically ! ! A46 A(24,25,26) 109.9202 calculate D2E/DX2 analytically ! ! A47 A(24,25,50) 108.8757 calculate D2E/DX2 analytically ! ! A48 A(24,25,51) 112.1488 calculate D2E/DX2 analytically ! ! A49 A(26,25,50) 109.1381 calculate D2E/DX2 analytically ! ! A50 A(26,25,51) 108.674 calculate D2E/DX2 analytically ! ! A51 A(50,25,51) 108.0251 calculate D2E/DX2 analytically ! ! A52 A(25,26,27) 110.5805 calculate D2E/DX2 analytically ! ! A53 A(25,26,48) 108.7288 calculate D2E/DX2 analytically ! ! A54 A(25,26,49) 109.3147 calculate D2E/DX2 analytically ! ! A55 A(27,26,48) 109.4305 calculate D2E/DX2 analytically ! ! A56 A(27,26,49) 111.1898 calculate D2E/DX2 analytically ! ! A57 A(48,26,49) 107.5142 calculate D2E/DX2 analytically ! ! A58 A(26,27,28) 109.6989 calculate D2E/DX2 analytically ! ! A59 A(26,27,34) 112.8632 calculate D2E/DX2 analytically ! ! A60 A(28,27,34) 112.7501 calculate D2E/DX2 analytically ! ! A61 A(27,28,29) 110.4784 calculate D2E/DX2 analytically ! ! A62 A(27,28,32) 108.6893 calculate D2E/DX2 analytically ! ! A63 A(27,28,33) 111.8049 calculate D2E/DX2 analytically ! ! A64 A(29,28,32) 109.0838 calculate D2E/DX2 analytically ! ! A65 A(29,28,33) 108.9132 calculate D2E/DX2 analytically ! ! A66 A(32,28,33) 107.7989 calculate D2E/DX2 analytically ! ! A67 A(24,29,28) 110.0044 calculate D2E/DX2 analytically ! ! A68 A(24,29,30) 112.4029 calculate D2E/DX2 analytically ! ! A69 A(24,29,31) 108.7387 calculate D2E/DX2 analytically ! ! A70 A(28,29,30) 108.7988 calculate D2E/DX2 analytically ! ! A71 A(28,29,31) 109.04 calculate D2E/DX2 analytically ! ! A72 A(30,29,31) 107.782 calculate D2E/DX2 analytically ! ! A73 A(27,34,35) 111.5528 calculate D2E/DX2 analytically ! ! A74 A(27,34,46) 107.8038 calculate D2E/DX2 analytically ! ! A75 A(27,34,47) 112.6472 calculate D2E/DX2 analytically ! ! A76 A(35,34,46) 108.9123 calculate D2E/DX2 analytically ! ! A77 A(35,34,47) 108.9998 calculate D2E/DX2 analytically ! ! A78 A(46,34,47) 106.7462 calculate D2E/DX2 analytically ! ! A79 A(34,35,36) 112.7858 calculate D2E/DX2 analytically ! ! A80 A(34,35,44) 110.7282 calculate D2E/DX2 analytically ! ! A81 A(34,35,45) 109.5128 calculate D2E/DX2 analytically ! ! A82 A(36,35,44) 105.0166 calculate D2E/DX2 analytically ! ! A83 A(36,35,45) 110.8299 calculate D2E/DX2 analytically ! ! A84 A(44,35,45) 107.7874 calculate D2E/DX2 analytically ! ! A85 A(35,36,37) 114.5871 calculate D2E/DX2 analytically ! ! A86 A(36,37,38) 111.8872 calculate D2E/DX2 analytically ! ! A87 A(36,37,42) 111.3923 calculate D2E/DX2 analytically ! ! A88 A(36,37,43) 113.2517 calculate D2E/DX2 analytically ! ! A89 A(38,37,42) 106.6394 calculate D2E/DX2 analytically ! ! A90 A(38,37,43) 106.409 calculate D2E/DX2 analytically ! ! A91 A(42,37,43) 106.8509 calculate D2E/DX2 analytically ! ! A92 A(37,38,39) 113.892 calculate D2E/DX2 analytically ! ! A93 A(37,38,41) 122.4506 calculate D2E/DX2 analytically ! ! A94 A(39,38,41) 123.6282 calculate D2E/DX2 analytically ! ! A95 A(38,39,40) 105.5223 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 133.6776 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -49.661 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) -96.5462 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,7) 80.1151 calculate D2E/DX2 analytically ! ! D5 D(52,1,2,3) 17.2654 calculate D2E/DX2 analytically ! ! D6 D(52,1,2,7) -166.0733 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -29.1512 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) 156.0939 calculate D2E/DX2 analytically ! ! D9 D(24,1,13,14) -160.1077 calculate D2E/DX2 analytically ! ! D10 D(24,1,13,18) 25.1375 calculate D2E/DX2 analytically ! ! D11 D(52,1,13,14) 87.3027 calculate D2E/DX2 analytically ! ! D12 D(52,1,13,18) -87.4522 calculate D2E/DX2 analytically ! ! D13 D(2,1,24,25) -59.3158 calculate D2E/DX2 analytically ! ! D14 D(2,1,24,29) 71.2161 calculate D2E/DX2 analytically ! ! D15 D(13,1,24,25) 72.0556 calculate D2E/DX2 analytically ! ! D16 D(13,1,24,29) -157.4125 calculate D2E/DX2 analytically ! ! D17 D(52,1,24,25) -174.2326 calculate D2E/DX2 analytically ! ! D18 D(52,1,24,29) -43.7007 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 176.5137 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) -3.9295 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) -0.3013 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,12) 179.2555 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,6) -176.3338 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,8) 4.9657 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,6) 0.3874 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,8) -178.3132 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) -0.0354 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,11) 179.7047 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,5) -179.5952 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,11) 0.1449 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 0.3007 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) 179.9153 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) -179.4409 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,10) 0.1737 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -0.2172 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) 179.4874 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,7) -179.8321 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,9) -0.1275 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,2) -0.1356 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) 178.5768 calculate D2E/DX2 analytically ! ! D41 D(9,6,7,2) -179.8384 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,8) -1.126 calculate D2E/DX2 analytically ! ! D43 D(1,13,14,15) -175.6738 calculate D2E/DX2 analytically ! ! D44 D(1,13,14,23) 4.1698 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,15) -0.8198 calculate D2E/DX2 analytically ! ! D46 D(18,13,14,23) 179.0238 calculate D2E/DX2 analytically ! ! D47 D(1,13,18,17) 176.0365 calculate D2E/DX2 analytically ! ! D48 D(1,13,18,19) -3.6049 calculate D2E/DX2 analytically ! ! D49 D(14,13,18,17) 1.1264 calculate D2E/DX2 analytically ! ! D50 D(14,13,18,19) -178.5151 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,16) -0.0073 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,22) -179.9295 calculate D2E/DX2 analytically ! ! D53 D(23,14,15,16) -179.8518 calculate D2E/DX2 analytically ! ! D54 D(23,14,15,22) 0.226 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,17) 0.5449 calculate D2E/DX2 analytically ! ! D56 D(14,15,16,21) -179.6995 calculate D2E/DX2 analytically ! ! D57 D(22,15,16,17) -179.5334 calculate D2E/DX2 analytically ! ! D58 D(22,15,16,21) 0.2222 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,18) -0.2404 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,20) 179.5123 calculate D2E/DX2 analytically ! ! D61 D(21,16,17,18) -179.9958 calculate D2E/DX2 analytically ! ! D62 D(21,16,17,20) -0.2431 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,13) -0.6088 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,19) 179.0261 calculate D2E/DX2 analytically ! ! D65 D(20,17,18,13) 179.6373 calculate D2E/DX2 analytically ! ! D66 D(20,17,18,19) -0.7279 calculate D2E/DX2 analytically ! ! D67 D(1,24,25,26) -169.6379 calculate D2E/DX2 analytically ! ! D68 D(1,24,25,50) -50.1374 calculate D2E/DX2 analytically ! ! D69 D(1,24,25,51) 69.3509 calculate D2E/DX2 analytically ! ! D70 D(29,24,25,26) 58.0366 calculate D2E/DX2 analytically ! ! D71 D(29,24,25,50) 177.5371 calculate D2E/DX2 analytically ! ! D72 D(29,24,25,51) -62.9746 calculate D2E/DX2 analytically ! ! D73 D(1,24,29,28) 168.5331 calculate D2E/DX2 analytically ! ! D74 D(1,24,29,30) -70.067 calculate D2E/DX2 analytically ! ! D75 D(1,24,29,31) 49.1854 calculate D2E/DX2 analytically ! ! D76 D(25,24,29,28) -58.1618 calculate D2E/DX2 analytically ! ! D77 D(25,24,29,30) 63.2381 calculate D2E/DX2 analytically ! ! D78 D(25,24,29,31) -177.5095 calculate D2E/DX2 analytically ! ! D79 D(24,25,26,27) -58.1657 calculate D2E/DX2 analytically ! ! D80 D(24,25,26,48) -178.3323 calculate D2E/DX2 analytically ! ! D81 D(24,25,26,49) 64.5675 calculate D2E/DX2 analytically ! ! D82 D(50,25,26,27) -177.506 calculate D2E/DX2 analytically ! ! D83 D(50,25,26,48) 62.3274 calculate D2E/DX2 analytically ! ! D84 D(50,25,26,49) -54.7728 calculate D2E/DX2 analytically ! ! D85 D(51,25,26,27) 64.9116 calculate D2E/DX2 analytically ! ! D86 D(51,25,26,48) -55.2549 calculate D2E/DX2 analytically ! ! D87 D(51,25,26,49) -172.3552 calculate D2E/DX2 analytically ! ! D88 D(25,26,27,28) 58.2186 calculate D2E/DX2 analytically ! ! D89 D(25,26,27,34) -175.1447 calculate D2E/DX2 analytically ! ! D90 D(48,26,27,28) 177.9639 calculate D2E/DX2 analytically ! ! D91 D(48,26,27,34) -55.3993 calculate D2E/DX2 analytically ! ! D92 D(49,26,27,28) -63.4153 calculate D2E/DX2 analytically ! ! D93 D(49,26,27,34) 63.2215 calculate D2E/DX2 analytically ! ! D94 D(26,27,28,29) -58.234 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,32) -177.8882 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,33) 63.2374 calculate D2E/DX2 analytically ! ! D97 D(34,27,28,29) 175.0654 calculate D2E/DX2 analytically ! ! D98 D(34,27,28,32) 55.4112 calculate D2E/DX2 analytically ! ! D99 D(34,27,28,33) -63.4632 calculate D2E/DX2 analytically ! ! D100 D(26,27,34,35) 80.1422 calculate D2E/DX2 analytically ! ! D101 D(26,27,34,46) -160.3293 calculate D2E/DX2 analytically ! ! D102 D(26,27,34,47) -42.8196 calculate D2E/DX2 analytically ! ! D103 D(28,27,34,35) -154.8634 calculate D2E/DX2 analytically ! ! D104 D(28,27,34,46) -35.3349 calculate D2E/DX2 analytically ! ! D105 D(28,27,34,47) 82.1748 calculate D2E/DX2 analytically ! ! D106 D(27,28,29,24) 58.3593 calculate D2E/DX2 analytically ! ! D107 D(27,28,29,30) -65.1704 calculate D2E/DX2 analytically ! ! D108 D(27,28,29,31) 177.523 calculate D2E/DX2 analytically ! ! D109 D(32,28,29,24) 177.7753 calculate D2E/DX2 analytically ! ! D110 D(32,28,29,30) 54.2456 calculate D2E/DX2 analytically ! ! D111 D(32,28,29,31) -63.061 calculate D2E/DX2 analytically ! ! D112 D(33,28,29,24) -64.8084 calculate D2E/DX2 analytically ! ! D113 D(33,28,29,30) 171.6619 calculate D2E/DX2 analytically ! ! D114 D(33,28,29,31) 54.3553 calculate D2E/DX2 analytically ! ! D115 D(27,34,35,36) -175.7072 calculate D2E/DX2 analytically ! ! D116 D(27,34,35,44) -58.3557 calculate D2E/DX2 analytically ! ! D117 D(27,34,35,45) 60.3713 calculate D2E/DX2 analytically ! ! D118 D(46,34,35,36) 65.4225 calculate D2E/DX2 analytically ! ! D119 D(46,34,35,44) -177.2261 calculate D2E/DX2 analytically ! ! D120 D(46,34,35,45) -58.4991 calculate D2E/DX2 analytically ! ! D121 D(47,34,35,36) -50.6875 calculate D2E/DX2 analytically ! ! D122 D(47,34,35,44) 66.664 calculate D2E/DX2 analytically ! ! D123 D(47,34,35,45) -174.6091 calculate D2E/DX2 analytically ! ! D124 D(34,35,36,37) -76.7225 calculate D2E/DX2 analytically ! ! D125 D(44,35,36,37) 162.6033 calculate D2E/DX2 analytically ! ! D126 D(45,35,36,37) 46.4696 calculate D2E/DX2 analytically ! ! D127 D(35,36,37,38) -166.937 calculate D2E/DX2 analytically ! ! D128 D(35,36,37,42) -47.6751 calculate D2E/DX2 analytically ! ! D129 D(35,36,37,43) 72.8006 calculate D2E/DX2 analytically ! ! D130 D(36,37,38,39) 16.4085 calculate D2E/DX2 analytically ! ! D131 D(36,37,38,41) -165.4899 calculate D2E/DX2 analytically ! ! D132 D(42,37,38,39) -105.6192 calculate D2E/DX2 analytically ! ! D133 D(42,37,38,41) 72.4824 calculate D2E/DX2 analytically ! ! D134 D(43,37,38,39) 140.5893 calculate D2E/DX2 analytically ! ! D135 D(43,37,38,41) -41.309 calculate D2E/DX2 analytically ! ! D136 D(37,38,39,40) 178.8188 calculate D2E/DX2 analytically ! ! D137 D(41,38,39,40) 0.7427 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H25ClN2O3 Framework group C1[X(C21H25ClN2O3)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273542 -0.844112 0.877002 2 6 0 -2.841971 0.518154 0.464362 3 6 0 -3.129344 1.475910 1.445465 4 6 0 -3.580171 2.754381 1.113482 5 6 0 -3.746665 3.082745 -0.229407 6 6 0 -3.475563 2.152801 -1.232585 7 6 0 -3.027929 0.880875 -0.878807 8 1 0 -2.841239 0.154567 -1.663961 9 1 0 -3.617727 2.419802 -2.274539 10 17 0 -4.316338 4.689100 -0.667193 11 1 0 -3.802848 3.483110 1.885770 12 1 0 -3.006622 1.220142 2.495467 13 6 0 -2.950174 -2.048608 0.206548 14 6 0 -4.293330 -2.000291 -0.192123 15 6 0 -4.925563 -3.128103 -0.718740 16 6 0 -4.225956 -4.327072 -0.857061 17 6 0 -2.891528 -4.389835 -0.452915 18 6 0 -2.262745 -3.263686 0.079103 19 1 0 -1.230286 -3.314023 0.408589 20 1 0 -2.336527 -5.319859 -0.547565 21 1 0 -4.716427 -5.203894 -1.271503 22 1 0 -5.967566 -3.065674 -1.021939 23 1 0 -4.854323 -1.076465 -0.089623 24 7 0 -0.801500 -0.930050 0.779395 25 6 0 -0.226589 -0.695259 -0.545453 26 6 0 1.256054 -1.067506 -0.543248 27 7 0 1.980222 -0.291356 0.465745 28 6 0 1.396352 -0.531799 1.785616 29 6 0 -0.085413 -0.156035 1.791452 30 1 0 -0.177117 0.933452 1.631287 31 1 0 -0.509146 -0.386625 2.776465 32 1 0 1.925490 0.085052 2.521516 33 1 0 1.499488 -1.590542 2.094474 34 6 0 3.422684 -0.525224 0.434657 35 6 0 4.100975 0.281642 -0.681727 36 8 0 5.490434 -0.000044 -0.798826 37 6 0 6.293256 0.600971 0.183982 38 6 0 7.769824 0.531400 -0.170075 39 8 0 8.007330 0.244835 -1.463483 40 1 0 8.979118 0.249757 -1.558023 41 8 0 8.643600 0.751937 0.639700 42 1 0 6.047419 1.670660 0.306162 43 1 0 6.189027 0.134872 1.174254 44 1 0 3.676808 0.025741 -1.656763 45 1 0 3.932269 1.356392 -0.513184 46 1 0 3.834195 -0.210510 1.400845 47 1 0 3.678310 -1.594598 0.312423 48 1 0 1.672986 -0.856526 -1.533485 49 1 0 1.360443 -2.155735 -0.362424 50 1 0 -0.752312 -1.319429 -1.275405 51 1 0 -0.326173 0.357602 -0.861688 52 1 0 -2.477448 -0.944035 1.952882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2124930 0.0669771 0.0545404 Standard basis: 6-31G(d) (6D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 459 symmetry adapted basis functions of A symmetry. 459 basis functions, 880 primitive gaussians, 459 cartesian basis functions 103 alpha electrons 103 beta electrons nuclear repulsion energy 2476.9076078326 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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= 459 RedAO= T EigKep= 4.25D-04 NBF= 459 NBsUse= 459 1.00D-06 EigRej= -1.00D+00 NBFU= 459 Initial guess from the checkpoint file: "/scratch/webmo-13362/379423/Gau-14162.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) = -1610.63060518 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 459 NBasis= 459 NAE= 103 NBE= 103 NFC= 0 NFV= 0 NROrb= 459 NOA= 103 NOB= 103 NVA= 356 NVB= 356 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 53 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=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 2.64D+02 5.46D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 4.26D+01 1.40D+00. 156 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 3.55D-01 6.29D-02. 156 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 1.69D-03 4.01D-03. 156 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 2.55D-06 1.49D-04. 114 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 2.63D-09 5.42D-06. 13 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 2.10D-12 1.21D-07. 3 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 2.05D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 910 with 159 vectors. Isotropic polarizability for W= 0.000000 249.86 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54900 -19.20047 -19.15982 -19.14079 -14.33399 Alpha occ. eigenvalues -- -14.33210 -10.32532 -10.25520 -10.25437 -10.23681 Alpha occ. eigenvalues -- -10.23308 -10.21375 -10.21324 -10.21288 -10.21239 Alpha occ. eigenvalues -- -10.20991 -10.20683 -10.20673 -10.20531 -10.20449 Alpha occ. eigenvalues -- -10.20313 -10.19752 -10.18957 -10.18902 -10.18847 Alpha occ. eigenvalues -- -10.18753 -10.18419 -9.46529 -7.22922 -7.21958 Alpha occ. eigenvalues -- -7.21927 -1.11080 -1.04433 -1.01813 -0.95047 Alpha occ. eigenvalues -- -0.91377 -0.89086 -0.85233 -0.83902 -0.78472 Alpha occ. eigenvalues -- -0.76894 -0.76743 -0.76081 -0.74248 -0.73646 Alpha occ. eigenvalues -- -0.72883 -0.68803 -0.65388 -0.64264 -0.62399 Alpha occ. eigenvalues -- -0.61996 -0.60751 -0.60241 -0.59614 -0.57745 Alpha occ. eigenvalues -- -0.55663 -0.52028 -0.51729 -0.51342 -0.50492 Alpha occ. eigenvalues -- -0.49497 -0.48869 -0.48283 -0.47349 -0.47230 Alpha occ. eigenvalues -- -0.46725 -0.46266 -0.46182 -0.45098 -0.44793 Alpha occ. eigenvalues -- -0.43896 -0.43730 -0.43386 -0.42520 -0.42066 Alpha occ. eigenvalues -- -0.41600 -0.40699 -0.40296 -0.39947 -0.39432 Alpha occ. eigenvalues -- -0.38827 -0.37863 -0.37614 -0.36574 -0.36486 Alpha occ. eigenvalues -- -0.35614 -0.35427 -0.34636 -0.34377 -0.33757 Alpha occ. eigenvalues -- -0.33304 -0.32622 -0.32323 -0.31690 -0.31302 Alpha occ. eigenvalues -- -0.27891 -0.26621 -0.26534 -0.25052 -0.24761 Alpha occ. eigenvalues -- -0.24131 -0.22293 -0.21895 Alpha virt. eigenvalues -- -0.01914 -0.01611 -0.00387 0.00215 0.00553 Alpha virt. eigenvalues -- 0.02883 0.06705 0.07726 0.09196 0.09379 Alpha virt. eigenvalues -- 0.09888 0.10443 0.11600 0.11852 0.12456 Alpha virt. eigenvalues -- 0.12920 0.13254 0.13965 0.14549 0.14672 Alpha virt. eigenvalues -- 0.15134 0.15335 0.15715 0.16321 0.16385 Alpha virt. eigenvalues -- 0.17082 0.17467 0.18093 0.18167 0.18249 Alpha virt. eigenvalues -- 0.18970 0.19668 0.20270 0.20793 0.21004 Alpha virt. eigenvalues -- 0.21564 0.22584 0.23274 0.23658 0.24653 Alpha virt. eigenvalues -- 0.25231 0.25970 0.26722 0.27115 0.28010 Alpha virt. eigenvalues -- 0.28441 0.28837 0.29065 0.29220 0.30586 Alpha virt. eigenvalues -- 0.30833 0.32637 0.33114 0.33140 0.35831 Alpha virt. eigenvalues -- 0.36779 0.36936 0.40393 0.41710 0.42485 Alpha virt. eigenvalues -- 0.44412 0.46025 0.46662 0.49151 0.50011 Alpha virt. eigenvalues -- 0.50539 0.51939 0.52449 0.52740 0.53498 Alpha virt. eigenvalues -- 0.53684 0.53785 0.54610 0.55249 0.55604 Alpha virt. eigenvalues -- 0.55932 0.56318 0.56615 0.57203 0.57548 Alpha virt. eigenvalues -- 0.58108 0.58429 0.58636 0.59179 0.59805 Alpha virt. eigenvalues -- 0.60098 0.60274 0.60553 0.60725 0.61265 Alpha virt. eigenvalues -- 0.61619 0.62210 0.62292 0.62830 0.63215 Alpha virt. eigenvalues -- 0.63775 0.64836 0.65601 0.66402 0.67375 Alpha virt. eigenvalues -- 0.67869 0.68643 0.71306 0.72201 0.73039 Alpha virt. eigenvalues -- 0.73972 0.74282 0.74851 0.75391 0.76030 Alpha virt. eigenvalues -- 0.77573 0.77795 0.78586 0.79233 0.80597 Alpha virt. eigenvalues -- 0.81100 0.81712 0.81902 0.82355 0.83163 Alpha virt. eigenvalues -- 0.83377 0.83807 0.83931 0.84213 0.84699 Alpha virt. eigenvalues -- 0.85155 0.86304 0.86837 0.87150 0.87437 Alpha virt. eigenvalues -- 0.87944 0.88102 0.88731 0.89482 0.89716 Alpha virt. eigenvalues -- 0.90246 0.90987 0.91456 0.91978 0.92675 Alpha virt. eigenvalues -- 0.92767 0.93152 0.93671 0.94155 0.94583 Alpha virt. eigenvalues -- 0.95522 0.95994 0.96214 0.97675 0.98127 Alpha virt. eigenvalues -- 0.98325 0.99348 0.99960 1.00913 1.01731 Alpha virt. eigenvalues -- 1.02081 1.03249 1.05007 1.05037 1.07035 Alpha virt. eigenvalues -- 1.07646 1.08355 1.09137 1.10588 1.10880 Alpha virt. eigenvalues -- 1.12619 1.12842 1.13878 1.15158 1.15861 Alpha virt. eigenvalues -- 1.16907 1.17849 1.19577 1.20979 1.24202 Alpha virt. eigenvalues -- 1.25289 1.25296 1.27088 1.27452 1.28576 Alpha virt. eigenvalues -- 1.30117 1.33335 1.34193 1.34750 1.35700 Alpha virt. eigenvalues -- 1.36511 1.38621 1.39269 1.41280 1.41533 Alpha virt. eigenvalues -- 1.42233 1.42968 1.44015 1.44041 1.44881 Alpha virt. eigenvalues -- 1.46327 1.47731 1.47892 1.48644 1.49679 Alpha virt. eigenvalues -- 1.50279 1.51311 1.51642 1.51667 1.53603 Alpha virt. eigenvalues -- 1.55144 1.59190 1.60600 1.63057 1.64525 Alpha virt. eigenvalues -- 1.67386 1.68457 1.69793 1.72643 1.73294 Alpha virt. eigenvalues -- 1.74562 1.75016 1.76868 1.77791 1.78885 Alpha virt. eigenvalues -- 1.79380 1.81138 1.81827 1.82897 1.83597 Alpha virt. eigenvalues -- 1.83844 1.84093 1.85920 1.86031 1.87314 Alpha virt. eigenvalues -- 1.88610 1.89518 1.89910 1.90694 1.91443 Alpha virt. eigenvalues -- 1.92183 1.92706 1.93588 1.94330 1.95236 Alpha virt. eigenvalues -- 1.96290 1.96829 1.98441 1.98941 2.00507 Alpha virt. eigenvalues -- 2.01240 2.02472 2.03754 2.04136 2.05566 Alpha virt. eigenvalues -- 2.05871 2.06613 2.06986 2.08821 2.09710 Alpha virt. eigenvalues -- 2.10698 2.11200 2.12190 2.13131 2.13888 Alpha virt. eigenvalues -- 2.14496 2.14928 2.15151 2.16538 2.16885 Alpha virt. eigenvalues -- 2.17576 2.19651 2.20597 2.22868 2.23610 Alpha virt. eigenvalues -- 2.25018 2.26867 2.28049 2.29140 2.29769 Alpha virt. eigenvalues -- 2.30519 2.30922 2.31492 2.32204 2.33326 Alpha virt. eigenvalues -- 2.34618 2.36331 2.38199 2.39637 2.40022 Alpha virt. eigenvalues -- 2.42483 2.44038 2.44829 2.50402 2.51080 Alpha virt. eigenvalues -- 2.53078 2.55300 2.57623 2.58247 2.58909 Alpha virt. eigenvalues -- 2.59708 2.61015 2.62697 2.63601 2.64610 Alpha virt. eigenvalues -- 2.65374 2.66797 2.67539 2.67789 2.70440 Alpha virt. eigenvalues -- 2.71242 2.73043 2.74978 2.75737 2.76806 Alpha virt. eigenvalues -- 2.77011 2.77749 2.78690 2.79131 2.79849 Alpha virt. eigenvalues -- 2.82721 2.86554 2.87342 2.89650 2.91436 Alpha virt. eigenvalues -- 2.93316 2.95518 2.99792 3.03618 3.04209 Alpha virt. eigenvalues -- 3.12756 3.13907 3.36703 3.41448 3.80624 Alpha virt. eigenvalues -- 3.97685 4.05051 4.08021 4.08969 4.09707 Alpha virt. eigenvalues -- 4.11403 4.12805 4.12892 4.15332 4.16827 Alpha virt. eigenvalues -- 4.17149 4.23410 4.25623 4.28149 4.33700 Alpha virt. eigenvalues -- 4.34848 4.35173 4.37754 4.42630 4.46912 Alpha virt. eigenvalues -- 4.50453 4.53442 4.55587 4.56779 4.69233 Alpha virt. eigenvalues -- 4.72957 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.107450 2 C 0.168709 3 C -0.194064 4 C -0.127995 5 C -0.067013 6 C -0.133027 7 C -0.174730 8 H 0.148710 9 H 0.156069 10 Cl -0.025670 11 H 0.155182 12 H 0.135540 13 C 0.117619 14 C -0.181735 15 C -0.137283 16 C -0.125976 17 C -0.133759 18 C -0.173462 19 H 0.144969 20 H 0.128654 21 H 0.128403 22 H 0.129825 23 H 0.136312 24 N -0.407097 25 C -0.137932 26 C -0.130735 27 N -0.407276 28 C -0.121661 29 C -0.125814 30 H 0.133491 31 H 0.134106 32 H 0.138563 33 H 0.120090 34 C -0.135143 35 C -0.024641 36 O -0.463605 37 C -0.090164 38 C 0.553246 39 O -0.537308 40 H 0.410200 41 O -0.461785 42 H 0.160591 43 H 0.165976 44 H 0.152804 45 H 0.134518 46 H 0.136633 47 H 0.131192 48 H 0.142132 49 H 0.122017 50 H 0.148232 51 H 0.137044 52 H 0.154502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047051 2 C 0.168709 3 C -0.058524 4 C 0.027187 5 C -0.067013 6 C 0.023042 7 C -0.026020 10 Cl -0.025670 13 C 0.117619 14 C -0.045423 15 C -0.007458 16 C 0.002427 17 C -0.005105 18 C -0.028493 24 N -0.407097 25 C 0.147343 26 C 0.133414 27 N -0.407276 28 C 0.136992 29 C 0.141783 34 C 0.132682 35 C 0.262682 36 O -0.463605 37 C 0.236402 38 C 0.553246 39 O -0.127108 41 O -0.461785 APT charges: 1 1 C 0.557714 2 C -0.086131 3 C -0.008521 4 C -0.102747 5 C 0.460109 6 C -0.093676 7 C -0.025807 8 H 0.035942 9 H 0.042641 10 Cl -0.390508 11 H 0.042087 12 H 0.020728 13 C -0.018663 14 C -0.064399 15 C -0.000779 16 C -0.036650 17 C 0.008050 18 C -0.080436 19 H 0.064941 20 H 0.004195 21 H 0.006937 22 H 0.006177 23 H 0.033847 24 N -0.702857 25 C 0.282620 26 C 0.351056 27 N -0.664398 28 C 0.352243 29 C 0.330694 30 H -0.080231 31 H -0.042353 32 H -0.050747 33 H -0.093609 34 C 0.350059 35 C 0.591057 36 O -0.811912 37 C 0.449628 38 C 1.134415 39 O -0.668320 40 H 0.282118 41 O -0.761585 42 H -0.044797 43 H -0.040994 44 H -0.037240 45 H -0.067658 46 H -0.037938 47 H -0.092406 48 H -0.037877 49 H -0.090765 50 H -0.019875 51 H -0.069476 52 H -0.083903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473811 2 C -0.086131 3 C 0.012207 4 C -0.060660 5 C 0.460109 6 C -0.051035 7 C 0.010135 10 Cl -0.390508 13 C -0.018663 14 C -0.030551 15 C 0.005398 16 C -0.029713 17 C 0.012245 18 C -0.015496 24 N -0.702857 25 C 0.193269 26 C 0.222414 27 N -0.664398 28 C 0.207886 29 C 0.208110 34 C 0.219715 35 C 0.486159 36 O -0.811912 37 C 0.363837 38 C 1.134415 39 O -0.386203 41 O -0.761585 Electronic spatial extent (au): = 18399.9235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9390 Y= -1.3862 Z= 0.2000 Tot= 1.6862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3522 YY= -170.5156 ZZ= -159.4463 XY= 4.9920 XZ= -8.1433 YZ= 3.4718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5808 YY= 0.2558 ZZ= 11.3250 XY= 4.9920 XZ= -8.1433 YZ= 3.4718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.8859 YYY= -39.7699 ZZZ= 2.3697 XYY= 56.3854 XXY= -50.2883 XXZ= -119.5272 XZZ= 14.8811 YZZ= 20.2188 YYZ= -7.2076 XYZ= -32.1356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18092.7964 YYYY= -5262.1706 ZZZZ= -1026.4279 XXXY= -82.7310 XXXZ= -1271.7200 YYYX= 184.4240 YYYZ= 97.0142 ZZZX= -62.3876 ZZZY= -18.7132 XXYY= -3856.9863 XXZZ= -3044.7104 YYZZ= -1061.3096 XXYZ= -11.1950 YYXZ= 3.7527 ZZXY= -66.8178 N-N= 2.476907607833D+03 E-N=-8.721365520385D+03 KE= 1.598414050129D+03 Exact polarizability: 272.326 -16.546 280.341 20.062 13.299 196.918 Approx polarizability: 341.465 -38.184 411.638 36.254 24.340 339.249 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 --- -3.5034 -0.0006 0.0008 0.0016 4.1301 6.3536 Low frequencies --- 13.6677 18.1206 29.1244 Diagonal vibrational polarizability: 34.7114829 149.8315422 33.4666885 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 -- 13.6395 18.0877 28.9931 Red. masses -- 8.5957 8.1621 4.8702 Frc consts -- 0.0009 0.0016 0.0024 IR Inten -- 0.0358 1.2562 0.0477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 0.00 0.01 0.01 0.01 -0.02 -0.01 2 6 0.03 -0.03 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.00 3 6 0.08 0.00 -0.01 -0.01 0.01 -0.02 0.10 0.02 -0.01 4 6 0.15 0.02 -0.02 -0.02 0.01 -0.03 0.11 0.02 -0.01 5 6 0.15 0.01 -0.02 -0.02 -0.01 -0.03 0.02 -0.02 -0.01 6 6 0.09 -0.02 -0.01 -0.01 -0.01 -0.02 -0.08 -0.05 0.00 7 6 0.03 -0.04 0.00 0.00 -0.01 -0.01 -0.08 -0.05 0.00 8 1 -0.01 -0.06 0.00 0.00 -0.02 0.00 -0.16 -0.08 0.01 9 1 0.10 -0.02 -0.02 -0.01 -0.03 -0.03 -0.15 -0.08 0.00 10 17 0.24 0.04 -0.04 -0.02 -0.01 -0.05 0.03 -0.01 -0.01 11 1 0.19 0.04 -0.03 -0.02 0.01 -0.04 0.18 0.05 -0.02 12 1 0.08 0.00 -0.01 -0.01 0.02 -0.01 0.17 0.04 -0.01 13 6 -0.06 -0.03 0.01 0.01 0.00 0.01 -0.01 -0.02 0.02 14 6 -0.06 0.01 0.02 0.01 -0.01 0.01 -0.05 -0.04 0.15 15 6 -0.10 0.03 0.03 0.01 -0.01 0.01 -0.08 -0.04 0.19 16 6 -0.14 0.01 0.02 0.02 -0.01 0.01 -0.06 -0.02 0.08 17 6 -0.14 -0.03 0.01 0.02 0.00 0.01 -0.02 0.01 -0.06 18 6 -0.10 -0.05 0.01 0.02 0.01 0.01 0.01 0.01 -0.09 19 1 -0.10 -0.08 0.00 0.02 0.02 0.01 0.04 0.02 -0.19 20 1 -0.16 -0.04 0.00 0.03 0.01 0.01 0.00 0.02 -0.14 21 1 -0.17 0.02 0.03 0.03 -0.01 0.02 -0.08 -0.02 0.11 22 1 -0.10 0.06 0.04 0.01 -0.02 0.02 -0.11 -0.05 0.30 23 1 -0.04 0.03 0.03 0.00 -0.01 0.01 -0.06 -0.05 0.24 24 7 -0.02 -0.09 0.01 0.00 0.01 0.02 0.01 -0.01 -0.05 25 6 -0.02 -0.10 0.01 0.01 0.02 0.02 -0.02 0.05 -0.05 26 6 -0.02 -0.12 0.01 0.01 0.02 0.03 -0.01 0.06 -0.10 27 7 -0.02 -0.12 0.01 0.00 0.01 0.04 0.00 0.02 -0.07 28 6 -0.01 -0.13 0.01 -0.01 0.01 0.03 0.03 -0.05 -0.07 29 6 -0.01 -0.11 0.02 -0.01 0.01 0.02 0.03 -0.05 -0.03 30 1 0.00 -0.11 0.03 0.00 0.01 0.03 0.03 -0.05 0.02 31 1 -0.01 -0.12 0.02 -0.01 0.01 0.02 0.05 -0.09 -0.03 32 1 -0.01 -0.14 0.02 -0.01 0.00 0.04 0.04 -0.08 -0.05 33 1 -0.02 -0.13 0.00 -0.01 0.01 0.03 0.04 -0.06 -0.13 34 6 -0.02 -0.09 0.00 0.00 0.01 0.04 0.00 0.03 -0.11 35 6 -0.05 -0.05 0.01 0.00 0.07 0.08 -0.01 0.13 -0.05 36 8 -0.03 0.02 0.01 -0.01 0.03 0.02 0.00 0.15 -0.07 37 6 -0.07 0.06 0.02 0.04 -0.13 0.07 -0.02 0.08 -0.01 38 6 -0.07 0.20 -0.01 0.02 -0.07 -0.03 -0.01 -0.04 0.10 39 8 -0.07 0.30 -0.03 -0.07 0.45 -0.16 0.06 -0.03 0.11 40 1 -0.07 0.39 -0.05 -0.08 0.44 -0.22 0.07 -0.11 0.17 41 8 -0.07 0.23 -0.01 0.08 -0.44 0.01 -0.04 -0.12 0.16 42 1 -0.16 0.03 0.06 0.04 -0.15 0.25 0.05 0.10 -0.01 43 1 -0.01 0.01 0.01 0.09 -0.29 0.00 -0.12 0.07 -0.02 44 1 -0.03 -0.07 0.00 -0.03 0.16 0.07 -0.01 0.21 -0.07 45 1 -0.10 -0.06 0.01 0.05 0.06 0.16 -0.02 0.11 0.04 46 1 -0.01 -0.10 0.00 0.00 -0.04 0.06 0.01 -0.06 -0.09 47 1 0.00 -0.08 -0.03 0.00 0.02 -0.01 0.01 0.04 -0.21 48 1 -0.02 -0.12 0.01 0.01 0.03 0.03 -0.03 0.12 -0.10 49 1 -0.03 -0.12 0.01 0.00 0.02 0.02 0.00 0.06 -0.16 50 1 -0.03 -0.10 0.01 0.01 0.02 0.01 -0.03 0.07 -0.06 51 1 -0.01 -0.10 0.01 0.01 0.02 0.02 -0.04 0.06 -0.01 52 1 -0.03 -0.03 0.01 -0.01 0.02 0.01 0.04 -0.01 0.00 4 5 6 A A A Frequencies -- 29.5165 36.7782 44.8933 Red. masses -- 6.5211 4.8609 4.8732 Frc consts -- 0.0033 0.0039 0.0058 IR Inten -- 0.2986 0.2154 0.3075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 -0.01 -0.01 -0.01 0.04 0.00 -0.01 2 6 -0.03 -0.04 0.01 -0.02 -0.01 0.00 0.07 0.01 -0.01 3 6 0.00 -0.03 0.00 -0.06 -0.04 0.01 -0.03 -0.02 -0.01 4 6 0.05 -0.01 -0.01 -0.03 -0.02 0.03 -0.08 -0.04 -0.01 5 6 0.08 -0.01 -0.01 0.03 0.02 0.04 -0.01 -0.02 -0.01 6 6 0.04 -0.03 0.00 0.06 0.05 0.02 0.11 0.02 -0.02 7 6 -0.02 -0.05 0.01 0.03 0.03 0.00 0.15 0.04 -0.02 8 1 -0.04 -0.06 0.01 0.05 0.05 -0.02 0.22 0.06 -0.02 9 1 0.05 -0.03 -0.01 0.10 0.08 0.02 0.16 0.04 -0.02 10 17 0.17 0.02 -0.03 0.08 0.05 0.06 -0.10 -0.05 -0.01 11 1 0.08 0.00 -0.01 -0.05 -0.04 0.05 -0.16 -0.07 -0.01 12 1 -0.02 -0.02 0.00 -0.10 -0.07 0.01 -0.08 -0.04 -0.01 13 6 -0.01 -0.05 -0.01 0.01 -0.03 0.00 -0.01 0.03 0.00 14 6 0.00 -0.06 -0.04 0.05 -0.02 -0.14 0.00 0.10 -0.05 15 6 0.04 -0.07 -0.08 0.07 -0.05 -0.11 -0.05 0.12 -0.04 16 6 0.06 -0.05 -0.08 0.05 -0.08 0.06 -0.13 0.07 0.04 17 6 0.05 -0.04 -0.05 0.01 -0.08 0.20 -0.15 0.00 0.09 18 6 0.02 -0.03 -0.01 -0.01 -0.06 0.17 -0.09 -0.03 0.07 19 1 0.01 -0.02 0.01 -0.04 -0.05 0.26 -0.10 -0.08 0.10 20 1 0.07 -0.02 -0.05 -0.01 -0.11 0.33 -0.21 -0.04 0.14 21 1 0.09 -0.05 -0.11 0.07 -0.10 0.08 -0.17 0.09 0.05 22 1 0.04 -0.08 -0.10 0.10 -0.04 -0.22 -0.04 0.18 -0.08 23 1 -0.01 -0.07 -0.04 0.06 0.00 -0.26 0.06 0.14 -0.11 24 7 -0.04 -0.02 0.05 -0.01 0.01 -0.02 0.04 -0.06 0.00 25 6 -0.02 0.01 0.06 -0.03 -0.06 -0.04 0.05 -0.09 0.00 26 6 -0.01 0.06 0.08 -0.02 -0.04 -0.03 0.05 -0.10 0.02 27 7 -0.05 0.07 0.09 -0.02 0.02 -0.09 0.04 -0.08 0.01 28 6 -0.06 0.03 0.08 -0.01 0.09 -0.07 0.04 -0.08 0.01 29 6 -0.07 -0.02 0.07 -0.01 0.08 -0.07 0.05 -0.07 0.00 30 1 -0.10 -0.02 0.09 -0.03 0.06 -0.14 0.06 -0.07 -0.01 31 1 -0.07 -0.05 0.06 0.00 0.13 -0.06 0.04 -0.06 0.00 32 1 -0.09 0.04 0.10 -0.01 0.14 -0.11 0.05 -0.08 0.01 33 1 -0.02 0.03 0.07 0.01 0.11 -0.01 0.04 -0.08 0.01 34 6 -0.04 0.14 0.09 -0.02 0.04 -0.08 0.05 -0.02 -0.02 35 6 -0.09 0.23 0.12 -0.03 0.00 -0.11 -0.01 0.16 0.07 36 8 -0.11 0.19 -0.01 -0.02 0.03 -0.07 -0.01 0.20 -0.04 37 6 -0.01 0.07 -0.02 -0.07 0.07 -0.06 0.03 0.07 0.00 38 6 -0.03 -0.06 -0.09 -0.05 -0.02 0.05 0.03 0.00 0.00 39 8 -0.11 -0.19 -0.07 0.03 0.04 0.05 0.01 -0.05 0.00 40 1 -0.11 -0.27 -0.11 0.04 -0.02 0.12 0.01 -0.10 0.00 41 8 0.02 -0.07 -0.14 -0.09 -0.13 0.13 0.04 -0.03 -0.01 42 1 0.10 0.09 0.03 -0.03 0.09 -0.16 0.10 0.08 0.08 43 1 -0.01 0.05 -0.03 -0.16 0.15 -0.03 0.00 0.01 -0.03 44 1 -0.17 0.34 0.13 -0.01 -0.06 -0.11 -0.06 0.31 0.06 45 1 -0.04 0.22 0.23 -0.06 0.01 -0.17 -0.01 0.13 0.24 46 1 -0.06 0.11 0.11 -0.03 0.08 -0.09 0.04 -0.13 0.02 47 1 0.01 0.16 0.03 -0.01 0.04 -0.04 0.10 0.01 -0.17 48 1 -0.01 0.07 0.08 -0.03 -0.09 -0.05 0.06 -0.12 0.02 49 1 0.02 0.06 0.07 -0.01 -0.03 0.03 0.05 -0.10 0.04 50 1 0.01 0.00 0.05 -0.03 -0.11 0.00 0.05 -0.11 0.01 51 1 -0.05 0.01 0.07 -0.04 -0.08 -0.10 0.07 -0.10 -0.03 52 1 -0.07 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 7 8 9 A A A Frequencies -- 56.4959 64.8115 74.0133 Red. masses -- 2.9311 4.4468 3.7660 Frc consts -- 0.0055 0.0110 0.0122 IR Inten -- 1.8069 0.1389 1.3660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 -0.04 -0.06 -0.01 -0.01 -0.08 2 6 0.02 -0.01 0.03 -0.02 -0.04 -0.05 0.01 0.00 -0.06 3 6 -0.01 -0.01 0.02 -0.14 -0.10 -0.02 0.12 0.02 -0.04 4 6 -0.02 -0.02 0.00 -0.13 -0.09 0.01 0.13 0.03 -0.01 5 6 0.01 -0.03 0.00 0.00 -0.02 0.01 0.00 0.02 0.00 6 6 0.05 -0.03 0.01 0.10 0.04 -0.01 -0.10 0.00 -0.02 7 6 0.06 -0.02 0.03 0.08 0.02 -0.04 -0.09 0.00 -0.05 8 1 0.08 -0.02 0.03 0.15 0.06 -0.06 -0.16 -0.01 -0.06 9 1 0.08 -0.03 0.00 0.19 0.09 -0.01 -0.19 0.00 -0.01 10 17 0.00 -0.04 -0.03 0.07 0.01 0.05 -0.04 0.02 0.05 11 1 -0.05 -0.02 -0.01 -0.21 -0.14 0.03 0.21 0.04 0.00 12 1 -0.04 -0.01 0.03 -0.22 -0.16 -0.02 0.20 0.02 -0.05 13 6 0.00 0.00 0.02 -0.02 -0.03 -0.04 -0.02 -0.01 -0.07 14 6 -0.01 0.03 0.05 -0.05 -0.03 0.07 -0.01 0.00 -0.10 15 6 -0.02 0.06 0.00 -0.11 -0.04 0.15 -0.03 -0.02 -0.03 16 6 -0.02 0.07 -0.09 -0.12 -0.04 0.10 -0.07 -0.05 0.07 17 6 -0.02 0.04 -0.11 -0.08 -0.04 -0.04 -0.08 -0.06 0.10 18 6 -0.01 0.01 -0.06 -0.03 -0.03 -0.11 -0.05 -0.04 0.02 19 1 0.00 -0.01 -0.08 0.00 -0.03 -0.19 -0.06 -0.05 0.04 20 1 -0.02 0.05 -0.18 -0.09 -0.04 -0.08 -0.10 -0.08 0.18 21 1 -0.03 0.09 -0.13 -0.16 -0.05 0.17 -0.09 -0.07 0.13 22 1 -0.03 0.08 0.03 -0.14 -0.04 0.26 -0.03 -0.01 -0.06 23 1 -0.01 0.02 0.11 -0.04 -0.03 0.12 0.01 0.02 -0.17 24 7 0.01 -0.02 0.05 0.00 -0.01 -0.06 -0.01 -0.02 -0.05 25 6 0.02 -0.05 0.05 0.02 -0.03 -0.05 0.02 0.02 -0.03 26 6 0.02 -0.03 0.06 0.04 0.03 0.00 0.03 0.06 -0.01 27 7 0.00 0.03 0.03 0.00 0.10 -0.03 0.00 0.03 0.04 28 6 0.01 0.05 0.04 -0.03 0.14 -0.03 -0.03 -0.04 0.01 29 6 0.00 0.01 0.03 -0.05 0.07 -0.08 -0.03 -0.06 0.00 30 1 -0.03 0.01 0.01 -0.10 0.06 -0.14 -0.04 -0.05 0.04 31 1 0.01 0.03 0.04 -0.06 0.11 -0.08 -0.05 -0.10 -0.02 32 1 0.00 0.09 0.02 -0.08 0.21 -0.05 -0.06 -0.06 0.05 33 1 0.04 0.06 0.07 0.01 0.16 0.03 -0.02 -0.05 -0.03 34 6 0.01 0.06 0.04 0.00 0.11 0.04 0.00 0.04 0.08 35 6 -0.01 -0.08 -0.07 0.05 0.02 0.02 0.04 -0.04 0.05 36 8 0.00 -0.04 -0.01 0.05 -0.04 0.06 0.05 -0.05 0.12 37 6 -0.04 0.18 -0.11 0.06 -0.04 0.05 0.06 0.17 -0.03 38 6 -0.02 0.01 -0.01 0.06 0.00 0.00 0.05 0.02 -0.02 39 8 0.02 0.02 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.03 40 1 0.02 -0.08 0.04 0.02 0.03 -0.04 0.01 -0.08 -0.04 41 8 -0.04 -0.11 0.04 0.08 0.02 -0.03 0.09 -0.05 -0.04 42 1 0.00 0.23 -0.43 0.05 -0.05 0.07 0.09 0.22 -0.31 43 1 -0.12 0.46 0.00 0.10 -0.06 0.04 0.04 0.44 0.10 44 1 0.01 -0.25 -0.04 0.06 -0.01 0.02 0.08 -0.10 0.05 45 1 -0.06 -0.06 -0.24 0.10 0.04 -0.04 0.04 -0.02 -0.03 46 1 0.01 0.20 0.00 -0.04 0.18 0.04 -0.02 0.10 0.07 47 1 0.03 0.05 0.19 0.01 0.10 0.13 0.01 0.03 0.15 48 1 0.01 -0.06 0.05 0.05 0.00 -0.01 0.04 0.10 0.01 49 1 0.04 -0.02 0.11 0.08 0.04 0.05 0.05 0.05 -0.04 50 1 0.03 -0.07 0.06 0.07 -0.08 -0.04 0.05 0.03 -0.06 51 1 0.01 -0.06 0.03 -0.01 -0.05 -0.09 0.00 0.03 0.00 52 1 0.00 -0.02 0.04 0.00 -0.04 -0.06 -0.02 -0.01 -0.08 10 11 12 A A A Frequencies -- 78.9347 91.0040 104.1502 Red. masses -- 3.4001 3.6242 4.6508 Frc consts -- 0.0125 0.0177 0.0297 IR Inten -- 0.2788 0.0395 0.3376 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 -0.03 0.04 0.04 0.01 -0.08 2 6 0.03 -0.02 0.02 0.00 -0.03 0.05 0.08 0.03 -0.09 3 6 0.15 0.02 0.01 -0.04 -0.03 0.03 0.10 0.01 -0.07 4 6 0.15 0.02 0.01 -0.04 -0.04 0.01 0.08 0.01 -0.03 5 6 0.02 -0.03 0.01 0.01 -0.04 0.00 0.05 0.04 -0.02 6 6 -0.07 -0.06 0.02 0.05 -0.05 0.01 0.09 0.08 -0.05 7 6 -0.06 -0.06 0.02 0.04 -0.04 0.04 0.10 0.07 -0.08 8 1 -0.13 -0.09 0.03 0.06 -0.05 0.05 0.11 0.09 -0.10 9 1 -0.16 -0.10 0.02 0.08 -0.05 0.01 0.08 0.10 -0.04 10 17 -0.03 -0.05 0.01 0.03 -0.05 -0.05 -0.08 0.02 0.05 11 1 0.23 0.05 0.00 -0.07 -0.03 -0.01 0.07 -0.01 -0.01 12 1 0.23 0.05 0.01 -0.07 -0.02 0.04 0.10 -0.02 -0.07 13 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.04 0.01 -0.08 14 6 0.00 0.03 -0.03 0.01 0.04 -0.05 0.03 -0.01 -0.03 15 6 -0.02 0.07 -0.07 -0.01 0.06 -0.07 0.00 -0.05 0.07 16 6 -0.05 0.05 -0.07 -0.06 0.03 -0.01 0.00 -0.05 0.10 17 6 -0.07 0.00 -0.02 -0.08 -0.02 0.06 0.03 -0.02 0.01 18 6 -0.05 -0.03 0.02 -0.06 -0.04 0.07 0.05 0.01 -0.08 19 1 -0.06 -0.07 0.05 -0.07 -0.07 0.11 0.06 0.03 -0.12 20 1 -0.10 -0.02 -0.02 -0.12 -0.05 0.10 0.03 -0.02 0.03 21 1 -0.07 0.07 -0.11 -0.07 0.05 -0.03 -0.02 -0.08 0.19 22 1 -0.01 0.11 -0.10 0.01 0.11 -0.13 -0.02 -0.07 0.13 23 1 0.02 0.05 -0.02 0.04 0.06 -0.08 0.03 -0.01 -0.04 24 7 0.01 -0.04 0.02 0.01 -0.02 0.01 0.03 -0.02 -0.01 25 6 0.01 -0.12 0.00 -0.03 0.15 0.03 0.07 0.01 0.02 26 6 0.02 -0.05 0.04 -0.01 0.22 -0.07 0.07 0.02 0.06 27 7 -0.01 0.08 -0.03 0.00 0.13 0.00 0.01 0.03 0.09 28 6 0.00 0.17 -0.01 0.03 -0.05 -0.01 0.00 -0.04 0.07 29 6 -0.02 0.09 -0.05 0.01 -0.12 0.08 0.00 -0.08 0.06 30 1 -0.08 0.07 -0.15 -0.04 -0.10 0.22 -0.02 -0.07 0.13 31 1 -0.01 0.16 -0.03 0.06 -0.26 0.07 -0.03 -0.15 0.03 32 1 -0.04 0.28 -0.07 0.02 -0.13 0.05 -0.02 -0.06 0.11 33 1 0.06 0.21 0.09 0.08 -0.09 -0.15 0.03 -0.06 0.02 34 6 0.00 0.11 0.01 -0.01 0.11 -0.02 0.01 0.12 0.10 35 6 0.01 0.04 -0.03 0.03 0.00 -0.08 -0.08 -0.03 -0.06 36 8 0.00 0.00 -0.03 0.02 -0.06 -0.03 -0.08 -0.01 -0.11 37 6 0.01 -0.13 0.05 0.01 -0.08 0.00 -0.11 -0.11 -0.02 38 6 0.01 -0.02 0.02 0.01 -0.01 0.01 -0.11 -0.03 0.00 39 8 0.01 0.00 0.01 0.04 0.01 0.01 -0.07 -0.01 0.01 40 1 0.01 0.07 0.00 0.04 0.06 0.02 -0.06 0.04 0.03 41 8 0.00 0.04 0.01 -0.01 0.02 0.02 -0.14 0.01 0.03 42 1 -0.02 -0.16 0.23 -0.03 -0.10 0.06 -0.14 -0.14 0.12 43 1 0.04 -0.29 -0.03 0.02 -0.13 -0.02 -0.12 -0.25 -0.09 44 1 0.00 0.02 -0.02 0.05 -0.07 -0.07 -0.12 -0.18 0.00 45 1 0.05 0.06 -0.07 0.06 0.02 -0.18 -0.09 -0.01 -0.20 46 1 -0.03 0.18 0.00 0.01 0.18 -0.05 0.01 0.31 0.04 47 1 0.02 0.10 0.08 -0.03 0.09 0.06 0.09 0.11 0.27 48 1 0.02 -0.13 0.02 -0.06 0.37 -0.06 0.09 0.02 0.07 49 1 0.07 -0.03 0.15 0.05 0.21 -0.20 0.08 0.02 0.06 50 1 0.04 -0.20 0.05 -0.01 0.20 -0.03 0.09 0.02 -0.01 51 1 -0.04 -0.15 -0.08 -0.09 0.17 0.14 0.08 0.01 0.03 52 1 0.01 -0.03 0.02 0.02 -0.04 0.04 -0.02 0.01 -0.09 13 14 15 A A A Frequencies -- 145.7061 164.7308 179.3354 Red. masses -- 6.1710 5.6756 4.0028 Frc consts -- 0.0772 0.0907 0.0758 IR Inten -- 0.5012 1.1068 0.8735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.11 0.00 0.04 -0.03 -0.02 -0.01 2 6 0.07 0.01 0.04 -0.02 0.04 0.00 -0.02 -0.02 0.01 3 6 0.12 0.02 0.03 0.00 0.07 -0.01 0.03 -0.02 0.02 4 6 0.16 0.03 0.02 0.04 0.08 -0.02 0.07 -0.01 0.01 5 6 0.17 0.02 0.01 0.06 0.10 -0.02 0.07 -0.02 0.01 6 6 0.27 0.05 0.02 0.11 0.10 -0.01 0.08 -0.01 0.01 7 6 0.20 0.03 0.03 0.05 0.07 0.00 0.03 -0.02 0.01 8 1 0.22 0.03 0.03 0.05 0.08 -0.01 0.03 -0.03 0.02 9 1 0.32 0.06 0.01 0.15 0.10 -0.01 0.09 0.00 0.01 10 17 -0.09 -0.08 -0.01 -0.08 0.06 -0.01 -0.02 -0.06 0.00 11 1 0.12 0.03 0.01 0.03 0.08 -0.01 0.08 0.00 0.01 12 1 0.08 0.02 0.03 -0.03 0.07 0.00 0.02 -0.03 0.02 13 6 -0.01 -0.01 0.03 -0.11 -0.03 0.06 0.01 -0.01 -0.08 14 6 -0.01 -0.02 0.03 -0.12 -0.10 0.05 0.01 0.00 -0.08 15 6 0.01 -0.03 0.02 -0.03 -0.13 -0.01 -0.03 -0.02 -0.01 16 6 0.04 -0.01 -0.01 0.06 -0.08 -0.07 -0.06 -0.04 0.05 17 6 0.04 0.00 -0.01 0.05 -0.01 -0.03 -0.04 -0.04 -0.01 18 6 0.01 0.00 0.01 -0.05 0.01 0.04 -0.01 -0.02 -0.08 19 1 0.02 0.02 0.01 -0.06 0.06 0.07 0.00 -0.03 -0.10 20 1 0.06 0.01 -0.03 0.12 0.04 -0.06 -0.06 -0.05 0.02 21 1 0.05 -0.02 -0.02 0.13 -0.08 -0.14 -0.09 -0.06 0.12 22 1 0.01 -0.05 0.02 -0.03 -0.19 -0.03 -0.03 -0.01 0.01 23 1 -0.02 -0.03 0.04 -0.18 -0.14 0.06 0.02 0.01 -0.10 24 7 -0.02 -0.01 -0.01 -0.09 -0.10 0.07 -0.02 0.07 0.02 25 6 -0.09 0.03 -0.04 -0.08 -0.13 0.06 -0.02 0.15 0.04 26 6 -0.09 0.07 -0.11 -0.06 -0.05 0.03 -0.05 0.07 0.04 27 7 -0.07 0.04 -0.10 -0.06 0.03 -0.02 0.00 -0.02 0.07 28 6 -0.04 0.06 -0.08 -0.03 -0.04 -0.01 -0.05 0.10 0.07 29 6 -0.03 0.04 -0.05 -0.06 -0.13 0.07 -0.05 0.13 0.01 30 1 -0.06 0.04 -0.09 -0.12 -0.13 0.14 -0.04 0.12 -0.07 31 1 -0.01 0.07 -0.04 0.01 -0.21 0.08 -0.08 0.19 0.01 32 1 -0.02 0.08 -0.11 -0.05 -0.04 0.00 -0.05 0.14 0.04 33 1 -0.03 0.07 -0.06 0.05 -0.05 -0.06 -0.09 0.12 0.16 34 6 -0.10 -0.05 -0.09 -0.03 0.09 -0.03 -0.01 -0.16 0.02 35 6 -0.01 0.00 0.02 0.04 0.07 -0.03 -0.03 -0.02 0.10 36 8 -0.01 -0.05 0.17 0.04 -0.02 -0.05 -0.04 0.01 -0.10 37 6 -0.03 0.07 0.11 0.10 -0.04 -0.07 0.02 -0.02 -0.12 38 6 -0.06 0.01 0.03 0.13 0.00 -0.03 0.04 0.00 -0.05 39 8 -0.19 -0.02 0.01 0.24 0.03 -0.02 0.19 0.03 -0.03 40 1 -0.20 -0.07 -0.08 0.25 0.08 0.07 0.20 0.06 0.08 41 8 0.03 -0.02 -0.05 0.06 0.03 0.03 -0.05 0.02 0.04 42 1 -0.03 0.08 -0.01 0.11 -0.04 -0.05 0.04 -0.01 -0.12 43 1 -0.01 0.17 0.16 0.11 -0.05 -0.07 0.01 -0.01 -0.12 44 1 0.07 0.07 -0.03 0.02 0.09 -0.03 -0.13 0.14 0.10 45 1 0.01 -0.01 0.07 0.11 0.08 -0.03 -0.01 -0.05 0.28 46 1 -0.09 -0.18 -0.05 -0.06 0.13 -0.02 0.05 -0.36 0.06 47 1 -0.17 -0.06 -0.18 0.00 0.10 0.01 -0.12 -0.17 -0.16 48 1 -0.12 0.13 -0.11 -0.11 -0.08 0.01 -0.02 0.07 0.06 49 1 -0.05 0.06 -0.16 0.01 -0.04 0.08 -0.13 0.05 0.00 50 1 -0.11 0.02 -0.03 -0.06 -0.17 0.08 -0.04 0.22 -0.01 51 1 -0.13 0.03 -0.02 -0.12 -0.14 0.02 0.02 0.18 0.12 52 1 0.01 -0.02 0.03 -0.13 0.04 0.04 -0.06 -0.07 -0.02 16 17 18 A A A Frequencies -- 200.8606 223.0569 238.7014 Red. masses -- 5.7397 3.4196 5.1928 Frc consts -- 0.1364 0.1002 0.1743 IR Inten -- 0.8560 0.4373 2.0971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.02 -0.04 0.01 2 6 -0.02 0.05 0.18 -0.02 0.00 0.03 -0.06 -0.01 0.03 3 6 -0.02 0.07 0.18 0.00 0.00 0.04 -0.03 0.03 0.02 4 6 -0.02 0.08 0.14 0.03 0.01 0.04 0.02 0.07 0.02 5 6 -0.01 0.04 0.12 0.04 0.00 0.03 0.03 0.09 0.02 6 6 0.00 0.01 0.16 0.04 0.00 0.03 0.04 0.07 0.04 7 6 -0.01 0.03 0.19 0.01 0.00 0.03 -0.03 0.04 0.04 8 1 -0.01 0.01 0.21 0.00 -0.01 0.04 -0.03 0.06 0.02 9 1 0.00 -0.02 0.15 0.06 0.01 0.03 0.07 0.06 0.03 10 17 0.00 -0.03 -0.15 0.00 -0.04 -0.02 -0.05 0.07 -0.06 11 1 -0.02 0.10 0.12 0.03 0.01 0.03 0.04 0.06 0.04 12 1 -0.02 0.09 0.19 0.00 -0.01 0.04 -0.05 0.05 0.03 13 6 0.00 0.07 -0.18 -0.05 0.00 0.08 -0.04 -0.11 0.04 14 6 0.00 0.02 -0.19 -0.05 -0.02 0.09 -0.05 -0.13 0.04 15 6 -0.02 -0.06 -0.01 0.00 0.00 0.00 -0.05 -0.10 -0.04 16 6 -0.03 -0.09 0.14 0.04 0.03 -0.07 -0.07 -0.10 -0.12 17 6 0.02 0.00 0.00 0.01 0.02 0.02 -0.09 -0.12 -0.04 18 6 0.03 0.08 -0.18 -0.03 0.00 0.11 -0.08 -0.14 0.03 19 1 0.04 0.12 -0.22 -0.04 0.02 0.13 -0.08 -0.19 0.03 20 1 0.03 0.01 0.06 0.03 0.03 0.00 -0.09 -0.12 -0.06 21 1 -0.07 -0.16 0.35 0.09 0.06 -0.18 -0.05 -0.06 -0.20 22 1 -0.03 -0.11 0.05 0.01 -0.01 -0.04 -0.05 -0.06 -0.06 23 1 -0.01 0.02 -0.26 -0.07 -0.03 0.12 -0.06 -0.13 0.06 24 7 -0.01 -0.01 -0.04 0.00 0.05 -0.14 0.02 0.03 0.01 25 6 0.02 -0.05 -0.04 0.04 0.01 -0.14 0.06 0.11 0.04 26 6 0.02 -0.08 0.00 0.07 0.03 -0.06 0.06 0.04 0.03 27 7 -0.01 -0.02 -0.02 0.01 -0.04 0.05 0.12 -0.02 0.04 28 6 -0.01 -0.04 -0.03 -0.09 -0.12 -0.02 0.06 0.05 0.03 29 6 -0.01 -0.04 -0.03 -0.02 0.06 -0.15 0.04 0.06 -0.01 30 1 0.00 -0.03 0.00 0.12 0.06 -0.25 0.05 0.05 -0.08 31 1 -0.02 -0.06 -0.04 -0.14 0.19 -0.17 0.04 0.12 0.00 32 1 -0.02 -0.05 -0.01 -0.07 -0.25 0.08 0.04 0.09 0.02 33 1 -0.01 -0.05 -0.04 -0.25 -0.16 -0.11 0.04 0.07 0.10 34 6 0.01 0.07 0.02 0.02 0.06 0.15 0.12 -0.07 0.01 35 6 0.01 0.01 -0.03 -0.03 -0.01 0.08 0.04 -0.12 -0.08 36 8 0.01 0.01 0.01 -0.04 0.00 -0.03 0.09 0.15 -0.08 37 6 0.01 0.00 0.02 -0.01 -0.02 -0.04 0.00 0.03 0.06 38 6 0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.04 39 8 -0.01 0.00 0.00 0.06 0.00 -0.02 -0.12 -0.02 0.03 40 1 -0.01 -0.01 -0.01 0.06 0.02 0.03 -0.13 -0.08 -0.05 41 8 0.02 0.00 -0.01 -0.04 0.01 0.01 0.06 -0.03 -0.02 42 1 0.01 -0.01 0.04 0.00 -0.02 -0.02 -0.02 0.01 0.21 43 1 0.01 -0.02 0.01 0.00 -0.03 -0.05 -0.04 -0.12 -0.01 44 1 0.03 -0.06 -0.02 -0.09 -0.06 0.12 0.10 -0.32 -0.06 45 1 0.00 0.02 -0.11 -0.02 0.00 0.03 -0.17 -0.13 -0.21 46 1 -0.04 0.19 0.00 -0.07 0.21 0.14 0.15 -0.01 -0.02 47 1 0.09 0.08 0.12 0.13 0.07 0.29 0.10 -0.09 0.08 48 1 0.04 -0.13 0.00 0.11 0.12 -0.02 0.05 0.05 0.03 49 1 0.01 -0.07 0.06 0.08 0.02 -0.15 -0.01 0.03 0.00 50 1 0.02 -0.07 -0.03 0.10 -0.04 -0.14 0.06 0.18 -0.03 51 1 0.05 -0.06 -0.08 0.03 -0.01 -0.19 0.10 0.14 0.12 52 1 0.00 -0.18 -0.02 0.12 0.02 0.01 0.01 -0.03 0.02 19 20 21 A A A Frequencies -- 258.5504 280.5783 285.6045 Red. masses -- 3.9994 3.8603 2.1253 Frc consts -- 0.1575 0.1791 0.1021 IR Inten -- 0.7961 0.7144 1.8048 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.00 -0.02 0.02 -0.02 0.01 0.01 -0.04 2 6 0.06 0.02 0.02 0.09 0.04 -0.01 0.00 0.00 -0.01 3 6 0.02 0.03 0.02 0.05 0.01 0.01 0.00 -0.01 0.01 4 6 -0.05 0.03 0.04 -0.05 -0.03 0.01 0.01 0.00 0.03 5 6 -0.07 0.07 0.04 -0.07 -0.05 0.01 0.00 0.00 0.03 6 6 -0.05 0.06 0.06 -0.04 -0.03 0.00 0.00 0.01 0.02 7 6 0.01 0.06 0.04 0.05 0.01 0.00 0.00 0.01 0.00 8 1 0.01 0.10 0.01 0.07 0.01 0.00 0.00 0.02 -0.01 9 1 -0.07 0.04 0.06 -0.07 -0.02 0.01 0.00 0.03 0.03 10 17 -0.02 0.09 -0.08 0.03 -0.03 0.01 0.00 -0.02 -0.02 11 1 -0.05 0.00 0.07 -0.08 -0.03 0.01 0.01 -0.01 0.04 12 1 0.03 0.05 0.02 0.08 0.01 0.00 0.01 -0.03 0.01 13 6 0.08 -0.08 0.02 -0.14 0.09 -0.01 -0.02 0.00 0.02 14 6 0.08 -0.04 0.05 -0.15 0.01 -0.03 -0.03 -0.02 0.04 15 6 0.02 0.01 0.01 -0.04 -0.07 -0.02 -0.01 -0.01 0.00 16 6 -0.03 -0.02 -0.04 0.07 -0.02 0.00 0.02 0.01 -0.04 17 6 -0.04 -0.09 -0.03 0.06 0.09 0.03 0.00 0.00 0.02 18 6 0.02 -0.12 0.00 -0.07 0.14 0.03 -0.02 0.00 0.05 19 1 0.02 -0.19 -0.01 -0.08 0.24 0.07 -0.03 0.01 0.06 20 1 -0.08 -0.11 -0.06 0.14 0.14 0.06 0.00 0.00 0.02 21 1 -0.07 0.02 -0.08 0.15 -0.06 -0.01 0.04 0.02 -0.10 22 1 0.02 0.07 0.03 -0.04 -0.18 -0.04 0.00 -0.02 -0.02 23 1 0.11 -0.02 0.08 -0.23 -0.03 -0.06 -0.04 -0.02 0.06 24 7 0.07 -0.09 0.00 0.01 -0.14 -0.02 0.01 0.04 -0.10 25 6 0.03 -0.09 -0.02 0.03 -0.06 -0.01 0.07 0.13 -0.06 26 6 0.06 0.08 -0.04 0.08 0.11 -0.01 0.00 -0.11 0.04 27 7 0.01 0.07 0.00 0.07 0.08 0.02 0.00 -0.01 -0.04 28 6 0.03 0.04 0.00 0.03 0.11 0.01 0.03 0.09 -0.01 29 6 0.03 -0.03 -0.02 -0.03 -0.08 -0.03 -0.02 -0.10 0.03 30 1 -0.02 -0.04 -0.05 -0.16 -0.09 -0.03 -0.15 -0.08 0.25 31 1 0.03 -0.03 -0.02 0.01 -0.12 -0.03 0.03 -0.34 -0.01 32 1 0.00 0.08 -0.01 -0.08 0.24 -0.02 -0.04 0.24 -0.09 33 1 0.09 0.05 0.01 0.16 0.15 0.10 0.19 0.14 0.12 34 6 -0.02 -0.05 0.00 0.04 -0.13 0.03 0.00 0.02 -0.01 35 6 -0.01 0.06 0.12 0.02 -0.08 0.05 0.01 0.04 0.02 36 8 -0.06 -0.13 0.04 0.02 0.05 -0.06 -0.02 -0.05 0.02 37 6 -0.04 -0.02 -0.06 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 38 6 -0.05 -0.02 -0.03 -0.02 0.01 0.00 -0.01 -0.01 0.00 39 8 0.01 0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 40 1 0.02 0.04 0.02 -0.04 -0.03 -0.01 0.00 0.02 0.00 41 8 -0.11 0.02 0.02 -0.02 -0.01 0.00 -0.03 0.01 0.01 42 1 -0.04 0.00 -0.20 -0.02 0.01 0.02 -0.01 0.00 -0.07 43 1 -0.03 0.13 0.01 -0.04 -0.03 -0.03 -0.01 0.05 0.01 44 1 -0.11 0.31 0.10 -0.02 -0.05 0.06 -0.03 0.12 0.01 45 1 0.15 0.06 0.33 -0.06 -0.10 0.12 0.08 0.05 0.08 46 1 0.02 -0.25 0.04 0.10 -0.27 0.04 -0.02 0.00 0.00 47 1 -0.13 -0.05 -0.19 -0.12 -0.16 -0.07 0.02 0.03 -0.03 48 1 0.03 0.20 -0.03 0.04 0.22 0.00 0.12 -0.35 0.04 49 1 0.19 0.08 -0.12 0.19 0.10 -0.10 -0.19 -0.09 0.26 50 1 0.09 -0.19 0.02 0.13 -0.12 -0.04 -0.01 0.30 -0.15 51 1 -0.11 -0.12 -0.07 -0.09 -0.07 0.00 0.27 0.19 0.06 52 1 0.07 -0.03 0.00 0.00 0.04 -0.02 0.07 0.01 -0.03 22 23 24 A A A Frequencies -- 311.1130 333.6491 336.7903 Red. masses -- 3.4839 4.0824 4.0064 Frc consts -- 0.1987 0.2678 0.2677 IR Inten -- 3.8736 3.1174 0.0684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 0.02 0.02 -0.02 -0.03 0.03 -0.07 2 6 -0.04 0.01 0.03 0.18 0.06 -0.08 -0.08 -0.03 -0.14 3 6 -0.04 0.03 0.01 0.17 0.00 -0.03 -0.03 -0.13 -0.04 4 6 0.01 0.02 -0.04 -0.07 -0.06 0.08 0.07 -0.05 0.15 5 6 0.04 -0.02 -0.05 -0.18 -0.05 0.10 0.08 0.05 0.17 6 6 0.03 -0.04 -0.04 -0.10 0.03 0.05 -0.01 0.13 0.08 7 6 -0.02 -0.04 0.02 0.14 0.09 -0.06 -0.10 0.06 -0.12 8 1 -0.02 -0.08 0.05 0.21 0.16 -0.11 -0.17 0.13 -0.20 9 1 0.05 -0.06 -0.05 -0.15 0.09 0.07 -0.06 0.29 0.13 10 17 0.00 -0.02 0.04 0.05 -0.02 -0.04 0.00 -0.08 -0.08 11 1 0.00 0.05 -0.08 -0.08 -0.11 0.13 0.12 -0.13 0.24 12 1 -0.05 0.05 0.02 0.27 -0.04 -0.05 -0.03 -0.29 -0.08 13 6 -0.09 0.03 -0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 14 6 -0.10 -0.04 -0.05 -0.05 -0.05 0.01 0.00 0.02 0.03 15 6 -0.05 -0.08 -0.04 -0.03 -0.06 -0.01 0.00 0.03 0.02 16 6 -0.02 -0.07 -0.02 -0.01 -0.05 -0.05 0.02 0.05 -0.01 17 6 -0.02 0.01 -0.01 -0.02 -0.02 -0.01 0.01 0.03 0.02 18 6 -0.07 0.04 -0.02 -0.05 -0.01 0.02 0.01 0.02 0.04 19 1 -0.07 0.07 -0.01 -0.05 -0.02 0.03 0.00 0.03 0.06 20 1 0.03 0.04 0.01 0.01 -0.01 -0.01 0.00 0.02 0.02 21 1 0.02 -0.09 0.00 0.02 -0.04 -0.09 0.04 0.06 -0.04 22 1 -0.05 -0.12 -0.05 -0.03 -0.07 0.00 0.00 0.02 0.03 23 1 -0.15 -0.06 -0.08 -0.08 -0.06 0.00 0.00 0.02 0.05 24 7 0.01 0.08 0.04 0.02 -0.01 0.07 -0.03 0.06 0.01 25 6 0.06 0.00 0.04 -0.03 0.09 0.07 0.00 -0.08 0.02 26 6 0.07 0.00 0.06 -0.07 -0.03 -0.02 0.02 0.04 0.08 27 7 0.09 0.01 0.03 -0.04 -0.10 0.01 0.01 0.08 0.05 28 6 0.08 -0.07 0.01 -0.02 -0.04 0.02 0.00 -0.04 0.04 29 6 0.10 0.09 -0.01 0.02 0.11 -0.01 0.00 0.02 0.04 30 1 0.25 0.09 -0.11 0.12 0.09 -0.21 0.05 0.02 0.08 31 1 0.07 0.23 0.01 -0.03 0.32 0.02 -0.02 0.00 0.03 32 1 0.13 -0.19 0.08 0.06 -0.09 0.00 0.02 -0.15 0.12 33 1 -0.03 -0.11 -0.09 -0.15 -0.05 0.04 -0.05 -0.08 -0.08 34 6 0.08 0.06 -0.09 -0.02 0.07 -0.03 0.00 -0.03 -0.08 35 6 0.07 0.14 -0.01 -0.02 0.05 -0.05 0.02 0.01 -0.05 36 8 0.01 -0.15 0.04 -0.02 -0.02 0.04 0.03 -0.01 -0.02 37 6 -0.02 -0.02 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 38 6 -0.05 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.01 39 8 -0.06 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.01 40 1 -0.07 0.03 -0.03 0.03 0.01 0.01 -0.03 0.00 -0.01 41 8 -0.07 0.01 0.02 0.02 0.00 -0.01 0.01 0.00 0.00 42 1 -0.04 0.00 -0.20 0.01 0.00 0.00 -0.01 0.00 -0.02 43 1 -0.05 0.14 0.04 0.03 0.01 0.02 -0.02 0.01 0.00 44 1 0.00 0.35 -0.04 0.02 0.01 -0.06 0.05 0.06 -0.08 45 1 0.29 0.15 0.13 0.01 0.06 -0.11 0.04 0.01 -0.01 46 1 0.14 -0.06 -0.07 -0.05 0.16 -0.05 0.12 -0.19 -0.08 47 1 0.10 0.08 -0.24 0.11 0.09 0.02 -0.12 -0.04 -0.23 48 1 0.06 -0.03 0.05 -0.08 0.02 -0.01 0.02 0.02 0.08 49 1 0.07 0.01 0.08 -0.13 -0.04 -0.09 0.09 0.05 0.13 50 1 0.08 -0.03 0.05 -0.12 0.23 0.02 0.08 -0.23 0.09 51 1 0.07 -0.01 -0.02 0.06 0.14 0.23 -0.09 -0.13 -0.15 52 1 -0.01 0.00 0.02 -0.06 0.07 -0.03 -0.08 0.09 -0.08 25 26 27 A A A Frequencies -- 372.8742 397.9213 420.1529 Red. masses -- 2.9075 3.4065 3.5584 Frc consts -- 0.2382 0.3178 0.3701 IR Inten -- 5.7595 6.6758 0.2540 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.07 -0.01 0.05 0.03 -0.02 2 6 0.04 0.04 0.05 0.00 -0.04 0.03 0.00 0.01 0.00 3 6 0.06 0.07 0.03 -0.02 -0.03 0.01 0.01 0.01 0.00 4 6 -0.04 0.02 -0.03 0.01 -0.01 -0.02 -0.05 -0.01 0.00 5 6 -0.08 -0.05 -0.04 0.03 0.02 -0.02 0.06 0.02 0.00 6 6 -0.01 -0.04 -0.02 0.01 -0.02 0.01 0.05 0.02 -0.01 7 6 0.08 0.01 0.04 -0.02 -0.03 0.03 -0.10 -0.03 0.00 8 1 0.14 -0.02 0.08 -0.04 -0.04 0.03 -0.20 -0.06 0.01 9 1 0.02 -0.08 -0.03 0.02 -0.06 0.00 0.08 0.04 -0.01 10 17 0.02 0.00 0.02 -0.02 0.05 -0.01 0.00 -0.01 0.00 11 1 -0.05 0.06 -0.07 0.01 -0.02 -0.01 -0.13 -0.03 0.00 12 1 0.10 0.13 0.04 -0.05 -0.01 0.01 0.02 0.01 0.00 13 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.02 14 6 0.01 -0.03 0.02 0.00 0.04 0.02 -0.05 -0.03 0.04 15 6 0.00 -0.02 0.01 0.02 0.05 0.00 -0.01 -0.03 -0.06 16 6 -0.01 -0.02 -0.04 0.04 0.05 0.03 -0.01 -0.03 -0.03 17 6 -0.02 -0.04 -0.01 0.03 0.02 0.03 -0.03 -0.01 0.05 18 6 -0.01 -0.04 0.01 0.03 0.02 0.00 -0.02 0.03 -0.05 19 1 -0.01 -0.07 0.01 0.03 0.06 0.00 -0.01 0.05 -0.08 20 1 -0.03 -0.04 0.00 0.02 0.01 0.04 -0.03 -0.02 0.13 21 1 -0.02 0.00 -0.07 0.03 0.05 0.03 0.02 -0.04 -0.04 22 1 0.00 0.00 0.02 0.02 0.03 -0.02 0.01 -0.02 -0.10 23 1 0.01 -0.03 0.03 0.02 0.04 0.05 -0.11 -0.07 0.10 24 7 -0.01 0.11 -0.09 0.00 -0.17 -0.06 0.08 0.06 0.00 25 6 0.02 -0.03 -0.09 0.02 0.04 -0.02 0.04 -0.04 -0.04 26 6 0.01 0.02 0.13 0.00 0.03 0.06 0.04 0.02 -0.06 27 7 -0.05 0.14 0.08 -0.01 -0.10 0.14 -0.01 -0.08 0.03 28 6 -0.05 -0.05 0.06 -0.06 0.00 0.15 0.09 0.04 0.08 29 6 -0.03 0.00 0.01 -0.09 -0.03 -0.11 0.08 0.01 0.06 30 1 0.02 0.02 0.13 -0.06 -0.07 -0.35 0.08 0.02 0.12 31 1 -0.11 -0.09 -0.05 -0.22 0.18 -0.12 0.05 -0.05 0.04 32 1 -0.04 -0.21 0.18 -0.17 0.15 0.11 0.09 0.20 -0.06 33 1 -0.11 -0.12 -0.14 -0.05 0.06 0.33 0.17 0.10 0.24 34 6 -0.07 -0.04 -0.09 0.00 0.03 -0.13 -0.05 0.00 -0.05 35 6 -0.04 -0.03 -0.08 -0.01 0.08 -0.14 -0.13 -0.01 -0.06 36 8 -0.01 0.02 0.00 0.00 -0.05 0.01 -0.11 0.04 0.17 37 6 0.00 0.01 0.02 0.00 -0.01 0.01 -0.01 0.01 0.09 38 6 0.02 0.01 0.01 0.02 0.00 0.02 -0.01 0.00 -0.07 39 8 0.02 0.00 0.01 -0.01 0.01 0.02 0.14 -0.01 -0.05 40 1 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.16 -0.01 0.12 41 8 0.05 0.00 -0.01 0.05 0.01 -0.01 -0.04 -0.02 -0.03 42 1 0.00 0.00 0.05 0.00 0.00 -0.05 0.01 0.00 0.21 43 1 0.01 -0.03 0.00 -0.02 0.04 0.03 0.16 -0.07 0.07 44 1 0.05 -0.06 -0.10 0.07 0.09 -0.18 0.05 -0.18 -0.10 45 1 -0.09 -0.04 -0.09 0.05 0.09 -0.16 -0.27 -0.01 -0.20 46 1 0.09 -0.23 -0.10 0.14 -0.05 -0.16 0.01 0.05 -0.10 47 1 -0.27 -0.07 -0.24 0.05 0.05 -0.28 0.01 0.01 -0.04 48 1 0.13 -0.18 0.14 0.08 0.14 0.11 0.03 0.22 -0.03 49 1 -0.02 0.05 0.35 -0.03 0.01 -0.08 0.12 0.00 -0.26 50 1 0.10 -0.20 -0.01 0.06 0.16 -0.16 0.03 -0.14 0.05 51 1 -0.02 -0.09 -0.29 0.03 0.10 0.18 -0.03 -0.08 -0.15 52 1 0.07 -0.02 -0.02 0.04 -0.08 -0.01 0.06 0.02 -0.02 28 29 30 A A A Frequencies -- 421.1590 427.2424 435.8458 Red. masses -- 3.0966 3.0884 2.8211 Frc consts -- 0.3236 0.3321 0.3157 IR Inten -- 0.1709 0.0764 4.7194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.05 0.03 2 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.07 -0.01 3 6 0.12 0.03 -0.01 0.18 0.06 -0.01 0.02 -0.07 -0.02 4 6 -0.10 -0.04 0.01 -0.17 -0.06 0.01 0.01 -0.06 0.00 5 6 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.02 0.02 0.01 6 6 0.09 0.04 0.00 0.16 0.06 -0.01 0.02 -0.02 0.03 7 6 -0.09 -0.03 0.00 -0.18 -0.06 0.01 -0.02 -0.05 0.00 8 1 -0.19 -0.06 0.00 -0.36 -0.12 0.02 -0.06 -0.03 -0.02 9 1 0.20 0.08 0.00 0.35 0.13 -0.02 0.03 -0.03 0.02 10 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 -0.02 11 1 -0.20 -0.08 0.02 -0.34 -0.12 0.02 0.00 -0.11 0.05 12 1 0.24 0.07 -0.02 0.38 0.13 -0.02 0.02 -0.07 -0.02 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.03 14 6 -0.04 -0.04 0.16 0.04 0.03 -0.11 -0.02 0.03 -0.03 15 6 0.06 0.06 -0.16 -0.03 -0.02 0.10 -0.01 0.00 -0.01 16 6 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.01 0.04 17 6 -0.04 -0.05 0.16 0.03 0.03 -0.10 0.03 0.03 -0.01 18 6 0.06 0.05 -0.17 -0.03 -0.04 0.11 -0.01 0.03 0.01 19 1 0.12 0.10 -0.33 -0.06 -0.07 0.22 -0.01 0.06 0.01 20 1 -0.11 -0.10 0.33 0.06 0.06 -0.22 0.05 0.05 -0.04 21 1 0.00 0.00 0.02 -0.01 0.01 0.00 0.02 -0.01 0.07 22 1 0.11 0.11 -0.33 -0.06 -0.05 0.22 0.00 -0.02 -0.02 23 1 -0.09 -0.09 0.35 0.08 0.07 -0.22 -0.02 0.03 -0.07 24 7 -0.02 -0.02 0.01 -0.01 0.00 -0.01 0.02 -0.09 0.02 25 6 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.03 0.06 0.04 26 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 0.09 27 7 0.00 0.03 -0.01 0.00 -0.02 0.01 0.01 0.15 -0.04 28 6 -0.02 -0.01 -0.03 0.00 0.00 0.01 0.03 -0.05 -0.08 29 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.06 0.01 -0.08 30 1 -0.01 0.00 -0.04 -0.01 0.00 0.01 0.13 -0.01 -0.27 31 1 0.00 0.02 0.00 -0.01 -0.02 0.00 0.05 0.20 -0.04 32 1 -0.02 -0.07 0.01 -0.01 0.03 0.00 0.06 -0.23 0.05 33 1 -0.05 -0.04 -0.09 0.01 0.01 0.04 -0.04 -0.12 -0.31 34 6 0.02 0.00 0.02 0.01 0.00 0.00 -0.02 -0.02 0.00 35 6 0.04 0.00 0.03 0.01 0.01 0.00 -0.04 -0.05 0.02 36 8 0.03 -0.01 -0.05 0.01 -0.01 -0.02 -0.03 0.05 0.08 37 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.05 38 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.03 0.01 -0.06 39 8 -0.04 0.00 0.01 -0.02 0.00 0.01 0.07 -0.01 -0.04 40 1 -0.05 0.00 -0.04 -0.02 0.01 -0.02 0.08 -0.04 0.07 41 8 0.01 0.01 0.01 0.01 0.00 0.00 -0.06 -0.02 -0.01 42 1 0.00 0.00 -0.06 0.00 0.00 -0.03 -0.01 0.00 0.16 43 1 -0.05 0.02 -0.02 -0.02 0.01 -0.01 0.11 -0.07 0.03 44 1 -0.02 0.05 0.04 -0.01 0.03 0.00 0.02 -0.12 0.01 45 1 0.08 0.00 0.07 0.04 0.01 0.02 -0.14 -0.05 -0.03 46 1 -0.01 -0.01 0.04 0.00 0.01 0.01 0.01 -0.06 0.00 47 1 -0.01 -0.01 0.03 0.02 0.01 0.01 -0.15 -0.04 0.00 48 1 -0.02 -0.08 0.01 0.00 0.01 0.00 0.04 -0.31 0.05 49 1 -0.03 0.00 0.09 -0.02 0.00 -0.01 -0.09 0.02 0.39 50 1 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.01 0.21 -0.07 51 1 -0.01 0.01 0.04 -0.03 0.00 -0.02 0.11 0.12 0.21 52 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.03 31 32 33 A A A Frequencies -- 462.5895 474.7376 480.7871 Red. masses -- 5.5337 4.1514 3.9001 Frc consts -- 0.6977 0.5513 0.5312 IR Inten -- 13.7251 8.9589 9.2924 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.04 -0.07 -0.02 0.07 0.02 0.04 0.08 2 6 0.04 -0.17 0.00 -0.08 -0.05 -0.02 0.00 0.05 -0.04 3 6 0.07 -0.17 -0.03 0.07 -0.01 -0.02 -0.03 0.04 -0.03 4 6 0.06 -0.15 0.01 0.03 -0.02 0.01 -0.02 0.04 0.01 5 6 -0.03 -0.02 0.03 -0.14 -0.05 0.02 0.03 0.03 0.01 6 6 0.03 -0.09 0.07 0.02 0.00 0.01 -0.03 0.05 -0.01 7 6 0.06 -0.12 0.02 0.07 0.01 -0.02 -0.03 0.05 -0.05 8 1 0.07 -0.06 -0.03 0.20 0.07 -0.06 -0.05 0.05 -0.06 9 1 0.06 -0.13 0.05 0.14 0.06 0.01 -0.07 0.09 0.00 10 17 -0.06 0.17 -0.05 0.00 0.02 -0.01 0.02 -0.06 0.01 11 1 0.11 -0.22 0.10 0.17 0.00 0.03 -0.04 0.04 0.01 12 1 0.09 -0.17 -0.03 0.20 0.02 -0.03 -0.05 0.01 -0.03 13 6 -0.08 0.02 0.04 -0.04 -0.06 0.17 -0.05 -0.05 0.24 14 6 -0.08 0.02 -0.03 0.02 0.01 -0.02 0.03 -0.01 -0.03 15 6 -0.03 -0.02 -0.04 0.03 0.04 -0.07 0.04 0.01 -0.11 16 6 0.00 -0.01 0.04 -0.03 -0.01 0.12 -0.07 -0.08 0.14 17 6 0.02 0.05 -0.01 0.03 0.02 -0.07 0.01 0.02 -0.11 18 6 -0.04 0.07 -0.01 0.03 0.00 -0.03 0.00 0.00 -0.04 19 1 -0.03 0.13 -0.03 0.08 0.03 -0.16 0.06 0.01 -0.23 20 1 0.06 0.08 -0.03 0.05 0.05 -0.21 0.09 0.08 -0.30 21 1 0.03 -0.05 0.08 -0.07 -0.04 0.21 -0.11 -0.12 0.25 22 1 -0.01 -0.05 -0.10 0.07 0.09 -0.21 0.10 0.09 -0.29 23 1 -0.10 0.01 -0.09 0.08 0.06 -0.13 0.06 0.03 -0.22 24 7 0.06 0.17 -0.02 -0.08 0.08 -0.05 0.02 -0.04 -0.04 25 6 0.00 -0.02 -0.07 -0.06 -0.01 -0.05 -0.03 0.02 -0.05 26 6 -0.01 -0.01 -0.06 -0.01 0.03 0.01 -0.03 0.02 0.03 27 7 -0.05 -0.04 0.00 0.05 -0.06 0.04 -0.01 0.03 0.02 28 6 0.02 0.01 0.04 -0.01 0.02 0.03 0.08 0.00 0.03 29 6 0.04 0.05 0.11 -0.05 -0.03 0.00 0.09 -0.04 -0.07 30 1 0.03 0.09 0.33 -0.08 -0.01 0.14 0.17 -0.05 -0.17 31 1 0.03 -0.15 0.06 -0.03 -0.15 -0.03 0.04 0.07 -0.07 32 1 0.10 0.02 -0.02 -0.08 0.10 0.02 0.02 0.09 0.00 33 1 0.01 0.02 0.07 0.02 0.05 0.14 0.19 0.02 0.08 34 6 -0.05 0.00 0.03 0.09 0.01 -0.02 -0.04 0.00 0.02 35 6 -0.05 0.00 0.02 0.12 0.02 -0.02 -0.09 -0.01 0.01 36 8 -0.04 -0.03 -0.08 0.10 0.03 0.07 -0.08 -0.02 -0.03 37 6 -0.02 -0.02 -0.06 0.04 0.02 0.06 -0.04 -0.02 -0.03 38 6 0.05 -0.02 0.08 -0.06 0.04 -0.10 0.04 -0.03 0.07 39 8 -0.05 0.02 0.07 0.02 -0.03 -0.09 -0.01 0.02 0.06 40 1 -0.06 0.10 -0.05 0.03 -0.16 0.02 -0.01 0.13 0.00 41 8 0.13 0.02 -0.01 -0.18 -0.03 0.03 0.13 0.02 -0.03 42 1 0.02 0.00 -0.18 -0.02 -0.01 0.20 0.02 0.01 -0.14 43 1 -0.16 0.08 -0.03 0.20 -0.10 0.02 -0.14 0.07 0.00 44 1 -0.11 0.05 0.03 0.17 -0.01 -0.04 -0.13 -0.01 0.03 45 1 0.01 0.00 0.06 0.10 0.02 -0.06 -0.09 -0.01 0.02 46 1 -0.08 0.04 0.03 0.09 0.01 -0.02 -0.03 0.02 0.01 47 1 -0.01 0.01 0.06 0.14 0.02 -0.04 -0.04 0.00 0.04 48 1 0.03 0.06 -0.03 -0.01 0.07 0.03 0.04 -0.06 0.04 49 1 0.01 -0.01 -0.12 -0.03 0.01 -0.06 -0.08 0.02 0.10 50 1 -0.02 -0.20 0.09 0.02 -0.14 0.00 0.00 0.02 -0.08 51 1 -0.06 -0.09 -0.31 -0.11 -0.06 -0.20 -0.05 0.03 -0.02 52 1 0.11 -0.07 0.05 0.01 0.07 0.09 0.11 0.21 0.11 34 35 36 A A A Frequencies -- 509.4339 518.6859 540.1683 Red. masses -- 3.0187 3.4980 2.0092 Frc consts -- 0.4616 0.5545 0.3454 IR Inten -- 1.6943 3.2010 10.2843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.09 0.04 0.01 0.00 0.00 0.00 2 6 -0.04 0.00 0.00 0.21 0.07 -0.01 -0.03 -0.01 0.00 3 6 0.01 0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 -0.07 -0.03 0.01 0.01 0.01 0.00 5 6 -0.03 -0.01 0.00 0.23 0.08 -0.01 -0.03 -0.01 0.00 6 6 0.01 0.01 0.00 -0.07 -0.03 0.01 0.01 0.01 0.00 7 6 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 8 1 0.03 0.01 0.00 -0.29 -0.11 0.03 0.03 0.02 0.00 9 1 0.06 0.03 0.00 -0.37 -0.13 0.02 0.05 0.02 0.00 10 17 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.03 0.00 -0.37 -0.13 0.02 0.05 0.02 0.00 12 1 0.05 0.04 0.00 -0.28 -0.10 0.01 0.03 0.01 0.00 13 6 -0.03 -0.03 0.09 -0.01 0.01 0.08 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.01 0.01 -0.04 0.02 -0.02 -0.04 0.00 0.00 0.00 16 6 -0.02 -0.01 0.06 -0.03 -0.06 0.02 0.00 0.00 0.00 17 6 0.01 0.01 -0.04 -0.01 0.00 -0.04 0.00 0.00 0.00 18 6 0.01 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 19 1 0.03 0.01 -0.07 -0.01 -0.01 -0.07 0.00 0.00 0.00 20 1 0.03 0.04 -0.13 0.04 0.04 -0.10 0.00 0.00 0.01 21 1 -0.03 -0.02 0.09 -0.04 -0.07 0.05 0.00 0.00 0.00 22 1 0.04 0.04 -0.12 0.04 0.02 -0.10 0.00 0.00 0.00 23 1 0.03 0.02 -0.07 -0.01 -0.01 -0.09 0.00 0.00 0.00 24 7 0.01 0.00 0.05 0.06 0.01 0.00 0.00 0.00 0.00 25 6 0.19 -0.01 0.08 0.01 0.00 -0.03 0.01 0.00 0.00 26 6 0.18 -0.05 -0.07 -0.02 -0.02 -0.02 0.01 0.00 -0.01 27 7 0.01 0.00 -0.05 -0.07 -0.01 0.01 -0.01 0.00 0.00 28 6 -0.15 0.02 -0.08 -0.09 -0.01 0.04 0.01 0.00 0.00 29 6 -0.14 0.05 0.07 -0.06 0.04 0.05 0.01 0.00 0.00 30 1 -0.29 0.06 0.19 -0.11 0.04 0.11 0.03 0.00 -0.02 31 1 -0.03 -0.11 0.08 -0.10 -0.04 0.02 0.01 0.02 0.00 32 1 -0.04 -0.16 -0.02 -0.02 -0.08 0.05 0.01 0.01 -0.01 33 1 -0.32 -0.03 -0.20 -0.18 -0.03 -0.01 0.03 0.00 0.01 34 6 -0.01 -0.02 -0.05 -0.04 0.01 -0.01 -0.01 0.01 0.01 35 6 -0.05 0.01 -0.04 0.10 0.00 0.00 -0.01 0.01 0.01 36 8 -0.05 -0.01 0.02 0.10 0.01 -0.03 -0.02 -0.07 -0.03 37 6 -0.02 0.00 0.01 0.05 0.02 0.00 -0.06 0.02 -0.02 38 6 0.00 -0.01 0.01 -0.01 0.07 -0.04 -0.01 0.24 -0.03 39 8 0.02 0.01 0.02 -0.03 -0.02 -0.03 0.02 0.00 0.04 40 1 0.02 0.06 0.04 -0.03 -0.23 -0.03 0.04 -0.71 0.24 41 8 0.04 0.00 -0.02 -0.07 -0.02 0.04 0.07 -0.07 -0.02 42 1 0.00 0.00 -0.02 -0.05 -0.02 0.11 -0.39 -0.09 0.24 43 1 -0.04 0.02 0.02 0.12 -0.09 -0.05 0.15 -0.24 -0.11 44 1 -0.01 0.01 -0.06 0.10 0.04 -0.01 -0.08 0.10 0.02 45 1 -0.07 0.01 -0.04 0.14 0.00 0.02 0.08 0.01 0.08 46 1 0.06 -0.10 -0.05 -0.06 -0.03 0.01 -0.01 0.01 0.01 47 1 -0.04 -0.02 -0.14 -0.07 0.00 -0.01 -0.01 0.01 0.00 48 1 0.08 0.10 -0.08 0.03 -0.02 0.00 0.00 0.01 0.00 49 1 0.34 -0.05 -0.17 -0.04 -0.02 -0.02 0.02 0.00 -0.01 50 1 0.10 0.17 0.00 -0.04 0.00 0.01 0.00 0.01 0.00 51 1 0.36 0.04 0.20 0.01 0.00 -0.04 0.02 0.01 0.02 52 1 0.01 0.04 0.02 0.10 0.10 0.02 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 582.7948 631.2045 635.0771 Red. masses -- 3.8703 3.7715 5.4887 Frc consts -- 0.7745 0.8853 1.3043 IR Inten -- 23.7953 48.2129 10.9091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.01 0.07 0.00 0.01 -0.01 -0.05 -0.01 2 6 0.11 0.04 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 3 6 0.06 0.00 0.01 -0.03 -0.01 -0.01 0.02 -0.02 0.03 4 6 -0.06 -0.04 0.02 0.03 0.01 -0.01 0.00 -0.04 -0.03 5 6 0.13 0.02 0.00 -0.05 0.00 0.00 0.02 0.02 -0.02 6 6 -0.06 -0.05 0.01 0.02 0.03 -0.01 -0.03 0.04 -0.03 7 6 0.06 -0.02 0.00 -0.04 0.01 0.01 -0.01 0.06 0.03 8 1 -0.12 -0.09 0.02 0.01 0.04 -0.01 -0.03 0.05 0.03 9 1 -0.31 -0.14 0.02 0.12 0.06 -0.01 -0.06 0.00 -0.04 10 17 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.31 -0.13 0.03 0.13 0.04 -0.01 -0.05 -0.04 -0.04 12 1 -0.11 -0.08 0.01 0.02 0.02 0.00 -0.01 0.01 0.04 13 6 0.01 -0.03 -0.01 -0.03 0.06 0.01 -0.12 0.02 -0.02 14 6 0.02 0.00 0.00 -0.01 0.09 0.02 -0.09 0.26 0.05 15 6 -0.01 0.02 0.01 0.12 0.01 0.04 0.23 0.08 0.09 16 6 0.00 0.03 0.01 0.03 -0.05 -0.01 0.12 -0.02 0.04 17 6 0.01 -0.01 0.00 0.01 -0.09 -0.02 0.10 -0.28 -0.06 18 6 0.04 -0.03 0.00 -0.12 0.00 -0.04 -0.21 -0.09 -0.08 19 1 0.04 -0.03 0.01 -0.12 0.02 -0.03 -0.21 0.09 -0.04 20 1 -0.03 -0.04 -0.01 0.09 -0.05 0.03 0.18 -0.23 -0.04 21 1 -0.01 0.03 0.01 -0.08 0.01 -0.02 -0.18 0.16 0.00 22 1 -0.01 0.02 0.02 0.12 -0.03 0.04 0.24 -0.09 0.01 23 1 0.05 0.01 0.03 -0.09 0.05 -0.02 -0.17 0.22 0.01 24 7 -0.14 0.07 -0.01 0.06 -0.03 0.00 -0.02 0.03 0.00 25 6 -0.08 0.00 0.03 -0.01 0.00 -0.03 -0.01 0.01 0.01 26 6 -0.01 0.05 0.06 -0.03 -0.01 -0.02 0.01 0.02 0.02 27 7 0.17 -0.04 0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 28 6 0.00 0.03 -0.11 -0.03 0.00 0.04 0.01 0.01 -0.03 29 6 -0.06 -0.02 -0.05 -0.01 0.02 0.03 0.00 0.01 0.00 30 1 -0.16 0.00 0.13 -0.03 0.01 0.01 -0.03 0.02 0.06 31 1 0.09 -0.18 -0.02 -0.05 0.01 0.01 0.05 -0.04 0.01 32 1 -0.09 -0.01 -0.02 0.01 -0.05 0.04 0.02 -0.02 -0.01 33 1 -0.06 0.02 -0.10 -0.08 -0.02 0.01 -0.02 0.00 -0.05 34 6 0.18 -0.02 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.01 35 6 -0.05 0.04 -0.02 0.12 0.00 0.02 -0.07 0.01 -0.01 36 8 -0.08 -0.03 0.04 0.10 0.01 -0.04 -0.07 -0.01 0.03 37 6 -0.11 0.00 0.04 -0.13 0.04 0.09 0.07 -0.02 -0.05 38 6 -0.06 -0.01 0.02 -0.17 -0.04 0.01 0.10 0.02 0.00 39 8 0.07 0.01 0.05 0.11 0.00 0.08 -0.06 0.00 -0.04 40 1 0.10 0.11 0.26 0.15 0.44 0.50 -0.08 -0.26 -0.28 41 8 0.06 -0.02 -0.10 0.00 -0.04 -0.20 0.00 0.02 0.11 42 1 -0.12 0.00 -0.01 -0.16 0.04 0.01 0.09 -0.02 -0.01 43 1 -0.11 0.04 0.06 -0.25 0.06 0.09 0.14 -0.03 -0.05 44 1 -0.09 0.01 0.00 0.07 0.10 0.01 -0.05 -0.06 -0.01 45 1 -0.06 0.03 -0.02 0.20 0.00 0.09 -0.13 0.00 -0.06 46 1 0.19 0.03 -0.02 -0.06 -0.01 0.04 0.06 0.02 -0.03 47 1 0.29 0.01 -0.02 -0.03 0.00 0.03 0.07 0.00 -0.02 48 1 -0.09 -0.03 0.01 0.02 -0.05 0.00 -0.02 -0.01 0.00 49 1 -0.08 0.05 0.09 -0.07 -0.01 0.02 -0.02 0.01 0.02 50 1 0.07 -0.14 0.05 -0.05 0.00 0.00 0.03 -0.04 0.03 51 1 -0.18 -0.05 -0.12 -0.04 0.00 -0.01 -0.04 -0.01 -0.04 52 1 -0.14 0.01 0.00 0.08 0.00 0.01 -0.02 -0.06 -0.01 40 41 42 A A A Frequencies -- 639.8662 652.8843 672.7420 Red. masses -- 6.1435 5.9183 2.6118 Frc consts -- 1.4820 1.4863 0.6965 IR Inten -- 2.2611 5.4841 7.5784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.09 0.06 0.15 0.03 0.11 -0.08 0.03 2 6 0.01 0.00 0.10 -0.01 0.06 0.05 0.04 -0.06 0.01 3 6 0.08 -0.10 0.18 0.01 -0.17 0.20 -0.06 0.01 -0.09 4 6 0.03 -0.19 -0.13 0.12 -0.20 -0.03 0.02 0.06 -0.05 5 6 0.03 0.03 -0.11 -0.04 -0.10 -0.04 -0.08 0.06 -0.01 6 6 -0.10 0.17 -0.18 0.01 0.08 -0.17 0.02 0.06 0.04 7 6 -0.06 0.27 0.14 -0.09 0.11 0.04 -0.05 0.02 0.03 8 1 -0.08 0.22 0.18 -0.01 0.04 0.13 -0.05 0.10 -0.04 9 1 -0.14 0.03 -0.21 0.14 0.09 -0.19 0.12 0.06 0.03 10 17 0.01 -0.04 -0.01 -0.01 0.04 -0.03 0.01 -0.04 0.01 11 1 -0.07 -0.15 -0.19 0.22 -0.10 -0.09 0.13 0.05 -0.02 12 1 -0.01 0.02 0.22 0.07 -0.16 0.20 -0.06 0.09 -0.07 13 6 -0.07 -0.15 -0.03 0.10 0.17 0.07 0.00 0.00 0.00 14 6 -0.11 -0.02 0.01 0.15 -0.06 0.02 -0.02 -0.01 -0.02 15 6 -0.14 0.05 -0.07 0.12 -0.07 0.03 -0.04 -0.02 -0.01 16 6 0.04 0.12 0.11 -0.09 -0.16 -0.10 0.00 0.01 -0.01 17 6 0.08 0.03 -0.01 -0.13 0.08 0.00 0.00 0.04 0.02 18 6 0.11 -0.06 0.06 -0.09 0.10 -0.01 0.01 0.03 0.00 19 1 0.13 0.08 0.03 -0.09 -0.10 -0.06 0.00 0.03 0.02 20 1 -0.02 -0.02 -0.19 0.03 0.16 0.11 -0.01 0.04 0.04 21 1 0.12 0.09 0.08 -0.09 -0.17 -0.09 0.05 -0.03 0.01 22 1 -0.10 -0.04 -0.23 0.10 0.13 0.12 -0.05 -0.04 0.01 23 1 0.04 0.07 0.00 0.01 -0.14 -0.04 -0.02 -0.02 -0.01 24 7 0.03 0.02 0.01 -0.01 -0.04 0.00 0.11 -0.07 0.01 25 6 0.01 0.00 -0.01 -0.03 -0.01 0.03 -0.06 0.03 -0.06 26 6 -0.01 -0.01 -0.02 -0.02 0.03 0.03 -0.06 0.04 0.02 27 7 -0.03 0.01 -0.01 0.05 -0.02 0.01 0.07 -0.04 0.01 28 6 0.04 -0.01 0.03 -0.05 0.02 -0.05 -0.05 0.04 -0.04 29 6 0.03 0.04 0.06 -0.05 -0.03 -0.05 -0.04 0.07 0.05 30 1 0.08 0.04 0.03 -0.15 -0.03 0.00 -0.30 0.06 0.20 31 1 0.00 0.07 0.05 0.02 -0.11 -0.04 0.05 -0.18 0.03 32 1 0.10 -0.03 0.00 -0.10 -0.01 0.01 0.08 -0.21 0.07 33 1 0.03 -0.01 0.01 -0.10 0.01 -0.06 -0.33 -0.03 -0.17 34 6 -0.03 0.01 0.00 0.06 -0.01 0.00 0.09 -0.01 0.00 35 6 0.03 -0.01 0.01 -0.03 0.02 -0.02 -0.03 0.02 -0.02 36 8 0.03 0.01 -0.01 -0.04 -0.01 0.02 -0.04 -0.01 0.02 37 6 -0.02 0.01 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.01 38 6 -0.03 -0.01 0.00 0.03 0.00 0.00 0.02 0.00 0.00 39 8 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 40 1 0.03 0.09 0.10 -0.02 -0.10 -0.08 -0.01 -0.09 -0.05 41 8 0.00 -0.01 -0.04 0.01 0.01 0.03 0.01 0.01 0.02 42 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 43 1 -0.05 0.01 0.01 0.04 0.00 -0.01 0.03 0.00 0.00 44 1 0.02 0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.02 -0.01 45 1 0.05 -0.01 0.04 -0.06 0.01 -0.04 -0.06 0.02 -0.04 46 1 -0.05 0.01 0.01 0.08 0.00 -0.01 0.10 0.04 -0.02 47 1 -0.04 0.00 0.03 0.10 0.00 -0.03 0.19 0.01 0.00 48 1 0.02 -0.02 -0.01 -0.05 -0.02 0.01 0.05 -0.20 0.01 49 1 -0.01 -0.01 0.00 -0.06 0.02 0.05 -0.30 0.05 0.19 50 1 -0.03 -0.01 0.03 0.01 -0.04 0.02 0.01 -0.17 0.05 51 1 0.00 -0.01 -0.03 -0.10 -0.01 0.04 -0.31 -0.03 -0.15 52 1 -0.02 -0.18 -0.09 0.07 0.19 0.03 0.13 -0.10 0.04 43 44 45 A A A Frequencies -- 704.2084 711.9990 721.7888 Red. masses -- 4.6812 1.5391 2.1979 Frc consts -- 1.3678 0.4597 0.6746 IR Inten -- 1.1657 120.5738 15.3997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.21 0.00 0.00 0.00 0.01 0.04 -0.05 2 6 -0.08 -0.12 0.03 0.00 0.00 0.00 0.06 0.07 -0.01 3 6 0.09 0.00 -0.10 0.00 0.00 0.00 -0.04 -0.01 0.06 4 6 -0.07 -0.06 -0.09 0.00 0.00 0.00 0.04 0.03 0.05 5 6 0.07 0.13 -0.03 0.00 0.00 0.00 -0.05 -0.07 0.01 6 6 -0.10 0.06 0.04 0.00 0.00 0.00 0.05 -0.01 -0.04 7 6 0.05 0.11 0.04 0.00 0.00 0.00 -0.04 -0.04 -0.03 8 1 0.08 0.23 -0.06 0.00 0.00 0.00 -0.09 -0.12 0.03 9 1 -0.19 -0.02 0.03 0.00 0.00 0.00 0.07 0.03 -0.03 10 17 0.01 -0.04 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 11 1 -0.13 -0.17 -0.01 0.00 0.00 0.00 0.05 0.08 0.00 12 1 0.12 0.11 -0.08 0.00 0.00 0.00 -0.10 -0.08 0.05 13 6 -0.02 0.00 0.13 0.00 0.00 0.00 -0.05 -0.06 0.08 14 6 0.07 0.04 -0.14 0.00 0.00 0.00 -0.02 0.03 -0.07 15 6 -0.01 -0.06 0.15 0.00 0.00 0.00 -0.07 -0.02 0.11 16 6 0.03 0.01 -0.17 0.00 0.00 0.00 0.03 0.05 -0.03 17 6 -0.07 -0.01 0.15 0.00 0.00 0.00 -0.01 -0.07 0.11 18 6 0.02 0.08 -0.15 0.00 0.00 0.00 0.05 -0.02 -0.07 19 1 0.04 0.07 -0.24 0.00 0.00 0.01 0.16 0.11 -0.39 20 1 -0.06 -0.02 0.29 0.00 0.00 0.00 0.04 -0.01 -0.23 21 1 0.06 0.03 -0.24 0.00 0.00 0.01 0.17 0.19 -0.48 22 1 -0.05 -0.05 0.27 0.00 0.00 0.00 0.03 0.02 -0.24 23 1 0.06 0.04 -0.24 0.00 0.00 0.01 0.13 0.15 -0.43 24 7 -0.03 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 25 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 26 6 0.05 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 27 7 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 29 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 30 1 0.05 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 31 1 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 0.01 32 1 -0.05 0.06 -0.01 0.00 0.00 0.00 0.02 -0.02 0.01 33 1 0.06 0.01 0.05 -0.01 0.00 -0.01 -0.03 0.00 -0.02 34 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 35 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 8 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 38 6 0.00 0.01 0.00 0.02 0.14 -0.03 0.00 0.00 0.00 39 8 0.00 -0.01 0.00 -0.01 -0.11 0.01 0.00 0.00 0.00 40 1 0.00 0.05 0.00 -0.04 0.89 -0.28 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.01 -0.06 0.04 0.00 0.00 0.00 42 1 -0.01 0.00 0.01 -0.17 -0.02 0.13 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 0.14 -0.10 -0.07 0.00 0.00 0.00 44 1 0.01 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 45 1 0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 46 1 -0.01 -0.04 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 47 1 -0.06 0.00 -0.03 0.01 0.00 0.00 0.02 0.00 0.01 48 1 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 49 1 0.12 -0.02 -0.05 -0.01 0.00 0.00 -0.03 0.01 0.02 50 1 0.00 0.07 -0.07 0.01 -0.01 0.00 0.00 -0.02 0.02 51 1 0.13 0.02 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.01 52 1 0.06 -0.02 0.23 0.00 0.00 0.00 0.01 0.09 -0.04 46 47 48 A A A Frequencies -- 746.7481 756.3022 793.7081 Red. masses -- 2.4213 2.3865 1.4194 Frc consts -- 0.7955 0.8043 0.5268 IR Inten -- 31.7025 16.9558 3.6720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.09 -0.01 0.02 0.05 0.03 0.01 -0.01 2 6 0.19 0.04 0.00 -0.08 0.05 -0.02 0.00 0.00 0.00 3 6 -0.06 -0.04 -0.03 0.02 0.02 0.10 0.00 0.00 0.00 4 6 0.10 0.01 -0.04 -0.03 0.01 0.10 -0.01 0.00 0.00 5 6 -0.14 -0.02 0.00 0.07 -0.08 0.02 0.01 0.01 0.00 6 6 0.09 0.06 0.01 -0.03 -0.02 -0.10 -0.01 0.00 0.00 7 6 -0.07 0.00 0.02 0.03 -0.01 -0.10 0.00 0.00 0.01 8 1 -0.38 -0.08 0.02 0.13 -0.06 -0.03 0.04 0.01 0.00 9 1 0.01 0.00 0.01 -0.04 0.10 -0.07 0.03 0.00 0.00 10 17 0.01 -0.01 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 11 1 0.02 -0.05 0.00 -0.02 0.10 0.02 0.03 0.01 0.00 12 1 -0.38 -0.12 -0.01 0.15 -0.04 0.07 0.04 0.02 0.00 13 6 -0.02 -0.03 0.03 -0.04 -0.05 0.07 -0.01 -0.01 0.02 14 6 -0.01 0.01 -0.05 -0.02 0.02 -0.07 -0.01 0.00 -0.01 15 6 -0.02 0.01 -0.03 -0.04 0.01 -0.02 -0.01 0.00 0.00 16 6 0.02 0.03 -0.04 0.04 0.05 -0.06 0.01 0.01 -0.01 17 6 0.02 -0.02 -0.02 0.03 -0.04 -0.01 0.00 0.00 0.00 18 6 0.03 -0.02 -0.03 0.04 -0.02 -0.05 0.00 0.00 -0.01 19 1 -0.03 -0.05 0.15 -0.02 -0.04 0.14 0.00 0.00 0.00 20 1 -0.12 -0.14 0.30 -0.15 -0.18 0.37 -0.02 -0.02 0.05 21 1 -0.10 -0.08 0.34 -0.11 -0.08 0.41 -0.01 -0.02 0.06 22 1 -0.13 -0.13 0.33 -0.17 -0.17 0.39 -0.02 -0.03 0.05 23 1 -0.05 -0.04 0.20 -0.07 -0.03 0.18 -0.01 0.00 0.00 24 7 -0.06 0.06 -0.01 0.06 -0.07 0.01 0.00 0.01 -0.01 25 6 0.01 0.00 0.01 0.00 0.02 -0.08 0.04 0.00 0.06 26 6 0.03 -0.02 0.00 0.00 0.00 -0.03 0.00 0.06 0.08 27 7 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 28 6 0.00 -0.01 0.00 0.00 0.02 0.02 -0.01 0.01 -0.05 29 6 0.00 -0.03 -0.03 0.01 0.04 0.05 0.00 -0.01 -0.04 30 1 0.08 -0.01 -0.02 -0.10 0.03 0.06 -0.03 -0.01 0.01 31 1 -0.01 0.02 -0.03 0.02 -0.03 0.04 0.06 -0.06 -0.03 32 1 -0.08 0.08 -0.03 0.10 -0.10 0.05 -0.02 0.01 -0.04 33 1 0.10 0.01 0.05 -0.14 -0.02 -0.05 -0.02 0.01 -0.03 34 6 -0.02 0.01 0.00 0.01 0.00 0.00 -0.07 -0.05 -0.05 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.04 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 41 8 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 0.01 0.02 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 44 1 0.01 -0.01 0.00 0.00 0.01 -0.01 0.03 0.44 -0.19 45 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.06 -0.10 0.43 46 1 0.00 -0.04 0.01 0.02 0.01 -0.01 -0.11 0.44 -0.19 47 1 -0.05 0.00 -0.03 0.03 0.00 0.01 0.02 -0.09 0.46 48 1 -0.01 0.07 0.00 0.12 -0.12 0.00 -0.02 0.08 0.07 49 1 0.12 -0.02 -0.06 -0.11 0.01 0.07 -0.01 0.04 0.03 50 1 0.00 0.05 -0.03 0.00 -0.02 -0.05 0.15 -0.09 0.06 51 1 0.11 0.01 0.00 -0.09 0.01 -0.05 -0.03 -0.02 -0.02 52 1 -0.02 0.06 0.10 0.04 0.11 0.07 0.05 0.02 -0.01 49 50 51 A A A Frequencies -- 805.7809 832.4641 843.6418 Red. masses -- 2.1715 2.3714 1.2874 Frc consts -- 0.8307 0.9683 0.5398 IR Inten -- 5.3732 8.1511 1.0847 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 -0.05 0.02 0.07 -0.10 0.00 0.00 0.04 2 6 0.01 0.00 0.00 0.05 0.02 0.00 0.02 0.01 0.00 3 6 -0.03 -0.01 0.00 -0.04 -0.03 -0.02 -0.07 -0.03 0.00 4 6 -0.04 -0.01 -0.01 -0.04 -0.04 -0.04 -0.08 -0.03 0.01 5 6 0.05 0.02 -0.01 0.03 0.05 -0.02 0.01 0.00 0.00 6 6 -0.03 -0.02 0.02 -0.03 -0.03 0.07 0.07 0.03 -0.01 7 6 -0.03 -0.01 0.02 -0.04 -0.01 0.07 0.05 0.02 -0.01 8 1 0.25 0.08 0.00 0.22 0.08 0.05 -0.38 -0.13 0.02 9 1 0.23 0.05 0.00 0.31 -0.02 0.03 -0.45 -0.13 0.02 10 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.24 0.08 -0.01 0.34 0.05 -0.03 0.56 0.19 -0.01 12 1 0.27 0.10 -0.01 0.27 0.11 -0.03 0.45 0.15 -0.02 13 6 -0.02 -0.02 0.05 -0.02 -0.02 0.06 0.01 0.01 -0.02 14 6 -0.04 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 -0.05 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 16 6 0.02 0.03 -0.02 0.01 0.01 -0.03 0.00 0.00 0.01 17 6 0.02 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 18 6 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 19 1 0.01 0.00 0.00 0.03 0.00 -0.05 0.00 0.00 0.01 20 1 -0.05 -0.08 0.11 -0.05 -0.05 0.10 0.01 0.00 -0.06 21 1 -0.02 -0.04 0.17 -0.06 -0.04 0.17 0.02 0.02 -0.07 22 1 -0.09 -0.10 0.10 -0.04 -0.03 0.11 0.00 0.00 -0.03 23 1 -0.03 0.02 -0.02 0.01 0.01 -0.04 -0.01 -0.01 0.04 24 7 0.03 0.07 -0.03 -0.03 0.01 -0.01 -0.01 0.00 0.01 25 6 0.01 -0.02 0.14 -0.06 -0.03 -0.01 0.00 0.00 -0.01 26 6 -0.06 0.02 0.08 -0.03 -0.07 -0.09 0.01 0.00 0.00 27 7 -0.02 -0.04 0.01 0.04 0.11 -0.03 0.00 0.00 0.00 28 6 -0.04 0.00 -0.08 0.01 -0.02 0.11 -0.01 0.00 0.00 29 6 0.01 -0.05 -0.09 -0.06 0.00 0.05 0.00 0.00 -0.01 30 1 -0.01 -0.03 0.00 0.08 -0.01 -0.08 0.00 0.00 0.00 31 1 0.08 -0.13 -0.08 -0.25 0.16 0.01 0.02 -0.01 0.00 32 1 -0.15 0.09 -0.08 0.01 -0.03 0.13 -0.02 0.01 0.00 33 1 0.00 0.02 0.01 0.09 -0.02 0.03 0.00 0.00 0.00 34 6 -0.02 0.04 0.03 0.11 -0.03 -0.02 -0.01 0.00 0.00 35 6 0.02 0.03 0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 36 8 0.01 0.00 -0.01 -0.03 0.00 0.02 0.00 0.00 0.00 37 6 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 38 6 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 40 1 0.00 0.01 0.03 0.00 -0.02 -0.05 0.00 0.00 0.00 41 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 42 1 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 43 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 44 1 0.00 -0.26 0.11 -0.04 0.16 -0.06 0.00 0.01 -0.01 45 1 0.00 0.07 -0.27 -0.03 -0.06 0.20 0.00 0.00 0.01 46 1 -0.05 -0.25 0.13 0.16 0.16 -0.10 0.00 0.00 0.00 47 1 -0.05 0.06 -0.26 0.11 -0.05 0.16 -0.01 0.00 0.00 48 1 -0.23 0.16 0.04 -0.09 -0.06 -0.12 0.03 0.00 0.01 49 1 0.02 0.00 -0.06 0.07 -0.04 -0.05 0.01 0.00 0.00 50 1 0.05 -0.06 0.15 -0.23 0.13 -0.02 0.00 0.01 -0.01 51 1 0.01 -0.03 0.06 0.09 0.01 0.09 0.00 0.00 -0.01 52 1 0.19 0.08 -0.04 -0.01 0.13 -0.10 -0.02 -0.01 0.04 52 53 54 A A A Frequencies -- 849.0863 860.0871 872.7426 Red. masses -- 2.3824 2.7517 1.2488 Frc consts -- 1.0120 1.1993 0.5604 IR Inten -- 15.6642 46.5880 0.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.22 0.17 -0.11 0.05 0.00 -0.01 0.01 2 6 0.09 0.03 0.00 -0.06 -0.04 0.01 0.01 0.00 0.00 3 6 -0.03 -0.02 0.00 0.02 0.03 0.03 0.00 0.00 0.00 4 6 -0.02 -0.01 0.02 0.01 0.07 0.06 0.00 0.00 0.00 5 6 0.05 0.00 0.01 -0.02 -0.05 0.02 0.00 0.00 0.00 6 6 -0.09 0.00 -0.05 0.03 0.04 -0.09 0.00 0.00 0.00 7 6 -0.08 -0.02 -0.06 0.03 0.01 -0.08 0.00 0.00 0.00 8 1 0.38 0.14 -0.10 -0.18 -0.06 -0.07 -0.01 -0.01 0.00 9 1 0.50 0.28 -0.06 -0.35 0.03 -0.05 -0.02 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.19 0.06 0.02 -0.27 0.03 0.02 0.03 0.01 0.00 12 1 0.12 0.01 -0.01 -0.13 -0.04 0.04 0.01 0.00 0.00 13 6 0.04 0.04 -0.11 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.03 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.02 0.07 15 6 -0.06 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 0.07 16 6 -0.01 0.01 0.07 0.01 -0.01 0.01 0.00 0.00 -0.01 17 6 0.02 -0.05 0.00 0.00 0.02 0.00 0.02 0.02 -0.08 18 6 0.01 -0.03 0.01 -0.02 0.02 0.00 0.02 0.01 -0.05 19 1 -0.02 -0.05 0.12 -0.03 0.01 0.03 -0.12 -0.10 0.36 20 1 0.03 -0.03 -0.19 0.03 0.04 0.01 -0.17 -0.15 0.52 21 1 0.11 0.10 -0.28 0.06 -0.02 -0.03 -0.02 -0.02 0.06 22 1 0.00 -0.01 -0.21 -0.02 -0.03 -0.05 0.15 0.14 -0.46 23 1 -0.06 -0.02 0.10 -0.03 0.01 0.00 0.14 0.13 -0.45 24 7 -0.02 0.03 0.02 0.04 0.09 -0.05 0.00 0.00 0.00 25 6 -0.02 0.01 -0.05 -0.05 -0.05 0.09 0.00 0.01 0.00 26 6 0.04 -0.02 -0.02 -0.07 -0.07 -0.02 0.01 0.00 0.00 27 7 0.00 0.02 0.02 0.02 0.09 0.00 0.00 0.00 0.00 28 6 -0.04 0.00 0.00 -0.04 -0.01 0.06 0.00 0.00 0.00 29 6 0.00 -0.03 -0.04 -0.03 -0.04 -0.06 0.00 0.00 0.00 30 1 0.01 -0.02 0.01 0.02 -0.03 -0.04 0.02 0.00 -0.01 31 1 0.04 -0.04 -0.03 -0.17 -0.04 -0.11 -0.01 0.02 0.01 32 1 -0.11 0.04 0.02 -0.16 0.02 0.12 -0.01 0.02 -0.01 33 1 -0.01 0.01 0.03 0.03 -0.01 0.02 0.02 0.00 0.01 34 6 0.00 -0.01 0.00 0.10 -0.02 -0.01 0.00 0.00 0.00 35 6 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 36 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 37 6 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 39 8 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 40 1 0.00 0.00 -0.01 0.00 -0.02 -0.06 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 43 1 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 44 1 0.00 0.07 -0.04 -0.04 0.11 -0.04 0.00 0.00 0.00 45 1 0.01 -0.01 0.06 -0.01 -0.04 0.13 0.00 0.00 0.00 46 1 0.04 0.03 -0.03 0.14 0.08 -0.06 0.00 0.00 0.00 47 1 -0.01 -0.02 0.04 0.07 -0.03 0.08 0.00 0.00 0.00 48 1 0.09 -0.01 0.01 -0.29 0.13 -0.07 0.01 -0.02 0.00 49 1 0.07 -0.01 0.00 0.16 -0.06 -0.14 -0.02 0.00 0.01 50 1 -0.07 0.05 -0.05 -0.25 0.13 0.08 0.02 -0.02 0.01 51 1 0.05 0.02 -0.01 0.17 0.00 0.15 -0.01 0.00 -0.01 52 1 -0.01 -0.04 0.22 0.27 -0.19 0.06 -0.01 -0.01 0.00 55 56 57 A A A Frequencies -- 881.2189 884.5662 893.0164 Red. masses -- 1.6001 3.6584 3.2102 Frc consts -- 0.7321 1.6865 1.5084 IR Inten -- 3.7023 5.2403 14.4464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.02 -0.05 0.00 0.06 0.25 0.06 2 6 -0.01 0.01 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 3 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.04 -0.02 -0.05 4 6 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.07 -0.07 -0.07 5 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.01 6 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.05 -0.01 0.08 7 6 0.00 0.00 0.02 -0.01 0.00 -0.02 0.04 0.01 0.05 8 1 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.07 -0.02 0.06 9 1 -0.02 -0.04 0.02 0.03 0.05 -0.02 -0.31 -0.22 0.08 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.05 0.00 0.04 0.05 0.00 -0.33 -0.28 0.02 12 1 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.06 -0.05 -0.05 13 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.04 0.07 -0.02 14 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.01 -0.02 15 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 -0.03 16 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.04 0.05 17 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.06 -0.12 -0.03 18 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.06 -0.01 19 1 0.00 -0.02 0.04 0.00 0.02 -0.01 0.01 -0.09 0.11 20 1 -0.02 -0.04 0.03 0.01 0.03 0.00 -0.05 -0.19 -0.08 21 1 0.00 0.02 -0.02 0.00 -0.01 0.01 0.05 0.09 -0.13 22 1 0.01 0.01 -0.06 0.01 0.00 0.02 -0.09 -0.09 -0.14 23 1 0.01 0.01 -0.02 0.00 0.00 0.01 -0.09 -0.02 0.06 24 7 -0.01 -0.03 -0.05 -0.01 0.02 0.00 0.06 -0.03 0.04 25 6 -0.06 -0.06 -0.03 0.01 0.01 0.01 0.00 0.01 0.00 26 6 -0.04 -0.06 0.04 0.00 0.00 -0.01 0.01 0.01 -0.04 27 7 0.00 0.01 0.07 0.01 0.02 -0.02 0.00 0.02 0.00 28 6 0.06 0.07 0.00 -0.01 -0.02 0.02 -0.08 -0.01 0.01 29 6 0.07 0.06 -0.04 -0.03 -0.01 0.01 -0.01 -0.05 -0.02 30 1 -0.25 0.06 0.21 0.06 -0.01 -0.06 0.03 -0.06 -0.09 31 1 0.22 -0.31 -0.06 -0.11 0.09 0.00 -0.04 0.04 -0.01 32 1 0.20 -0.25 0.17 -0.04 0.04 -0.01 -0.18 0.08 0.01 33 1 -0.28 -0.02 -0.18 0.09 0.00 0.03 0.00 0.02 0.07 34 6 -0.02 0.00 0.00 0.02 -0.02 -0.03 0.03 -0.02 0.00 35 6 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.02 36 8 0.01 0.00 0.00 -0.02 0.01 0.05 -0.01 0.00 0.01 37 6 0.03 0.00 -0.02 0.26 -0.05 -0.18 0.03 -0.01 -0.02 38 6 -0.01 0.00 -0.01 -0.10 0.03 -0.05 -0.01 0.00 -0.01 39 8 -0.01 0.01 0.03 -0.06 0.04 0.24 -0.01 0.00 0.02 40 1 0.00 0.01 0.05 -0.04 0.12 0.42 -0.01 0.01 0.04 41 8 -0.01 0.00 -0.01 -0.07 -0.04 -0.11 -0.01 0.00 -0.01 42 1 0.05 0.00 0.00 0.41 -0.04 -0.04 0.05 0.00 0.00 43 1 0.06 -0.01 -0.01 0.51 -0.06 -0.16 0.06 0.00 -0.01 44 1 0.01 0.03 -0.02 0.06 -0.01 -0.04 0.01 0.04 -0.03 45 1 0.00 -0.01 0.03 -0.15 -0.03 0.03 -0.02 0.00 0.02 46 1 0.04 0.02 -0.03 0.04 0.13 -0.09 0.05 0.03 -0.02 47 1 -0.04 0.00 0.03 0.05 -0.02 0.09 0.04 -0.02 0.03 48 1 -0.11 0.28 0.08 -0.01 -0.05 -0.03 0.08 -0.15 -0.05 49 1 0.22 -0.06 -0.19 -0.02 0.01 0.03 -0.11 0.02 0.09 50 1 -0.17 0.24 -0.20 0.01 -0.03 0.05 -0.04 -0.05 0.08 51 1 0.24 0.04 0.18 -0.02 -0.01 -0.03 -0.11 0.00 0.01 52 1 0.00 0.07 0.01 0.02 -0.08 0.00 0.10 0.37 0.08 58 59 60 A A A Frequencies -- 943.9691 962.7742 969.5265 Red. masses -- 1.4466 1.3317 1.4624 Frc consts -- 0.7595 0.7273 0.8099 IR Inten -- 3.1603 0.4137 0.6387 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 -0.02 0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.00 0.03 0.01 0.00 0.02 0.01 0.00 3 6 0.00 0.00 0.00 -0.12 -0.04 0.01 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.10 0.04 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.09 0.03 -0.01 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.11 -0.04 0.00 8 1 0.03 0.01 -0.02 0.02 0.01 0.00 0.66 0.23 -0.07 9 1 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.54 -0.17 0.02 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.02 0.01 -0.59 -0.19 0.02 0.00 0.00 0.00 12 1 0.02 0.00 -0.01 0.72 0.25 -0.02 -0.01 0.00 0.00 13 6 0.02 0.02 -0.05 -0.01 -0.01 0.00 0.01 0.01 -0.01 14 6 -0.03 -0.03 0.09 0.00 0.00 0.00 0.00 -0.01 0.01 15 6 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 16 6 0.03 0.03 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 17 6 -0.01 -0.02 0.03 0.00 0.01 0.00 0.00 -0.01 0.01 18 6 -0.02 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.12 0.09 -0.36 0.00 0.00 0.01 0.00 -0.01 0.02 20 1 0.06 0.05 -0.22 0.00 0.01 0.02 0.01 0.00 -0.07 21 1 -0.17 -0.16 0.56 0.01 0.00 -0.02 -0.01 0.00 0.03 22 1 -0.03 -0.04 0.07 0.01 0.01 0.00 -0.02 -0.01 0.04 23 1 0.14 0.15 -0.52 0.00 0.00 0.02 0.02 0.01 -0.08 24 7 0.00 0.01 0.03 -0.02 0.00 0.00 -0.02 -0.01 -0.03 25 6 -0.03 0.00 -0.02 0.00 0.00 -0.01 0.04 0.00 0.00 26 6 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 0.03 27 7 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.04 28 6 -0.03 0.00 -0.02 0.01 0.00 0.00 0.05 0.00 0.03 29 6 0.03 -0.01 -0.02 0.00 0.00 0.01 -0.05 0.01 0.02 30 1 0.02 -0.01 0.01 0.01 0.01 0.00 -0.06 0.00 -0.03 31 1 0.10 -0.03 0.01 0.00 0.01 0.01 -0.15 0.05 -0.01 32 1 -0.10 0.04 0.00 0.02 0.00 -0.01 0.16 -0.07 0.00 33 1 -0.02 0.01 0.02 0.01 0.00 0.00 0.03 -0.02 -0.05 34 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 35 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 0.03 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 43 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 44 1 0.00 0.04 -0.03 0.00 0.00 0.00 0.01 -0.07 0.05 45 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 46 1 0.03 -0.01 0.00 0.00 0.00 0.00 -0.07 0.02 0.00 47 1 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.05 0.02 -0.01 48 1 0.10 -0.04 0.01 0.02 0.01 0.01 -0.12 0.06 0.00 49 1 0.03 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.04 50 1 -0.09 0.03 0.00 0.00 0.01 -0.02 0.15 -0.04 -0.05 51 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 52 1 -0.05 -0.06 0.02 -0.03 -0.02 -0.01 0.02 0.00 0.04 61 62 63 A A A Frequencies -- 972.0889 984.2097 1006.0192 Red. masses -- 1.9116 1.3198 1.2778 Frc consts -- 1.0643 0.7533 0.7620 IR Inten -- 0.3870 0.2775 4.1084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.08 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.01 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 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.07 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.43 0.16 -0.03 -0.05 -0.02 0.01 0.01 0.01 0.00 9 1 -0.33 -0.15 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 6 -0.03 -0.04 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 14 6 0.01 0.01 -0.03 -0.02 -0.02 0.07 0.00 0.01 -0.02 15 6 0.03 0.00 0.01 0.03 0.03 -0.09 0.00 -0.01 0.04 16 6 -0.01 -0.02 0.02 -0.02 -0.02 0.05 0.01 0.01 -0.05 17 6 -0.01 0.04 -0.02 -0.01 -0.01 0.03 -0.03 -0.02 0.08 18 6 0.00 0.01 -0.01 0.03 0.02 -0.07 0.03 0.03 -0.08 19 1 -0.01 0.01 0.03 -0.13 -0.11 0.41 -0.18 -0.14 0.57 20 1 -0.04 0.01 0.15 0.04 0.04 -0.13 0.16 0.16 -0.53 21 1 0.05 0.04 -0.17 0.09 0.09 -0.31 -0.12 -0.11 0.34 22 1 0.03 0.01 0.03 -0.17 -0.16 0.57 0.09 0.09 -0.26 23 1 -0.04 -0.04 0.16 0.14 0.14 -0.47 -0.04 -0.04 0.16 24 7 0.01 0.02 0.06 0.00 0.00 0.00 0.01 0.00 0.00 25 6 -0.08 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 26 6 0.07 -0.02 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 27 7 0.00 0.02 0.08 0.00 0.00 0.01 0.00 0.01 0.01 28 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 29 6 0.09 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 30 1 0.12 0.00 0.07 0.01 0.00 0.01 0.01 0.00 0.02 31 1 0.30 -0.08 0.05 0.02 -0.01 0.00 0.02 -0.02 -0.01 32 1 -0.28 0.14 -0.02 -0.02 0.01 0.00 -0.03 0.01 0.01 33 1 -0.04 0.04 0.08 0.00 0.00 0.01 -0.01 0.00 0.01 34 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.01 35 6 -0.03 0.02 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 36 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 37 6 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 41 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.03 0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.00 43 1 0.04 0.02 0.03 0.00 0.00 0.00 0.01 0.01 0.02 44 1 -0.01 0.12 -0.09 0.00 0.01 -0.01 -0.03 0.02 -0.01 45 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 46 1 0.13 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 47 1 -0.09 -0.04 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 48 1 0.26 -0.11 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.02 49 1 0.04 0.00 0.07 -0.01 0.00 0.00 -0.03 0.00 0.00 50 1 -0.28 0.07 0.07 -0.01 0.00 0.00 0.00 -0.01 0.02 51 1 -0.08 0.03 0.06 0.00 0.00 0.01 0.00 0.00 0.00 52 1 -0.08 -0.02 -0.09 0.00 0.01 -0.01 0.00 0.03 -0.01 64 65 66 A A A Frequencies -- 1015.5829 1018.4895 1025.6108 Red. masses -- 4.0836 5.9601 3.1570 Frc consts -- 2.4815 3.6426 1.9565 IR Inten -- 38.9389 3.1689 49.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.03 0.01 0.02 0.16 0.01 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.12 4 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.09 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.08 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.06 0.11 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.03 0.19 9 1 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.04 -0.11 -0.13 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 -0.01 0.15 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.13 -0.15 13 6 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.03 0.02 0.02 14 6 -0.02 0.03 0.00 -0.21 0.32 0.03 -0.02 0.04 0.00 15 6 0.01 0.00 0.01 0.08 -0.02 0.02 -0.05 0.00 -0.01 16 6 -0.01 -0.03 -0.02 -0.16 -0.28 -0.13 -0.01 -0.03 -0.02 17 6 -0.01 0.01 0.01 -0.05 0.06 -0.01 0.02 -0.02 0.01 18 6 0.04 0.00 -0.01 0.37 -0.05 0.12 0.02 0.00 -0.01 19 1 0.00 -0.04 0.12 0.42 -0.08 0.01 -0.01 -0.04 0.09 20 1 0.01 0.03 -0.07 -0.12 -0.01 0.03 0.06 0.01 -0.05 21 1 -0.02 -0.04 0.02 -0.17 -0.27 -0.16 0.02 -0.07 0.02 22 1 0.02 0.00 -0.03 0.06 -0.07 0.01 -0.04 -0.02 -0.05 23 1 -0.04 0.02 0.04 -0.30 0.29 -0.04 -0.03 0.04 0.04 24 7 0.00 0.01 0.02 0.02 0.00 0.00 -0.12 -0.01 0.01 25 6 -0.05 0.00 0.00 0.03 0.00 0.01 -0.11 -0.04 -0.10 26 6 0.05 0.00 0.01 -0.02 0.00 -0.01 0.08 0.03 0.09 27 7 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.05 0.01 28 6 -0.03 -0.01 0.01 0.00 0.00 0.02 0.06 -0.02 -0.11 29 6 0.03 0.00 -0.03 0.00 -0.01 -0.02 -0.08 0.02 0.12 30 1 0.00 0.01 0.06 -0.02 -0.01 0.00 0.05 0.00 -0.12 31 1 0.11 -0.08 -0.01 -0.03 -0.04 -0.04 -0.14 0.28 0.16 32 1 -0.11 0.04 0.03 0.01 -0.03 0.04 0.17 0.05 -0.25 33 1 -0.06 0.01 0.07 -0.03 -0.01 -0.01 0.24 0.00 -0.07 34 6 -0.03 0.01 -0.07 0.01 0.00 0.00 -0.02 -0.01 0.02 35 6 0.29 -0.05 0.04 -0.03 0.00 0.00 -0.01 0.02 -0.01 36 8 -0.15 0.12 0.15 0.02 -0.01 -0.02 0.01 -0.01 -0.01 37 6 -0.15 -0.06 -0.24 0.02 0.01 0.03 0.01 0.00 0.02 38 6 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 -0.03 -0.15 0.00 0.00 0.02 0.00 0.00 0.01 41 8 0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.23 -0.10 0.00 0.03 0.01 0.00 0.02 0.01 -0.01 43 1 -0.14 -0.24 -0.32 0.01 0.03 0.04 0.00 0.02 0.02 44 1 0.49 -0.09 -0.05 -0.06 0.00 0.02 0.00 0.00 -0.01 45 1 0.14 -0.05 -0.03 -0.02 0.00 0.01 0.00 0.02 -0.03 46 1 -0.11 0.08 -0.06 0.01 0.00 0.00 -0.04 -0.03 0.03 47 1 -0.05 -0.03 0.11 0.02 0.01 -0.02 -0.02 -0.02 0.01 48 1 0.20 -0.02 0.06 -0.07 -0.02 -0.04 0.23 0.12 0.18 49 1 0.06 0.01 0.05 -0.04 0.00 -0.01 0.24 0.03 0.05 50 1 -0.16 0.06 0.02 0.06 -0.04 0.03 -0.19 0.21 -0.24 51 1 -0.05 0.02 0.07 0.01 -0.01 -0.04 0.02 0.05 0.16 52 1 -0.02 0.01 -0.03 -0.02 -0.02 0.02 0.13 0.05 -0.03 67 68 69 A A A Frequencies -- 1032.5797 1033.8444 1043.0368 Red. masses -- 2.7674 3.2462 2.0725 Frc consts -- 1.7385 2.0442 1.3285 IR Inten -- 23.2632 45.5656 10.4011 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.01 0.08 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.08 0.01 0.00 0.20 0.00 0.00 0.00 4 6 0.00 -0.02 -0.05 0.01 -0.05 -0.13 0.00 0.00 0.00 5 6 -0.02 0.04 -0.01 -0.04 0.11 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.05 0.00 0.02 0.14 0.00 0.00 0.00 7 6 0.01 -0.04 -0.07 0.03 -0.09 -0.18 0.00 0.00 0.00 8 1 -0.03 0.02 -0.14 -0.06 0.04 -0.33 0.00 0.00 0.00 9 1 -0.02 0.08 0.08 -0.05 0.21 0.19 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.02 0.04 -0.11 -0.04 0.10 -0.28 0.00 0.00 0.00 12 1 -0.03 0.07 0.10 -0.07 0.17 0.26 0.00 0.00 0.00 13 6 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 15 6 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.03 0.03 -0.01 -0.01 0.04 0.00 0.00 0.00 20 1 0.03 0.01 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 21 1 0.03 -0.02 0.01 0.02 -0.04 0.01 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 23 1 0.00 0.01 0.02 0.01 0.03 0.02 0.00 0.00 0.00 24 7 -0.03 0.04 0.00 -0.05 -0.02 0.00 0.00 -0.01 0.00 25 6 -0.12 0.02 0.09 -0.02 -0.03 -0.10 0.01 0.00 -0.01 26 6 0.16 0.00 -0.07 -0.02 0.02 0.10 -0.01 0.00 0.01 27 7 0.08 -0.05 0.01 -0.04 -0.01 0.00 -0.01 -0.01 0.01 28 6 0.13 0.00 0.05 -0.03 -0.02 -0.10 0.00 -0.01 -0.02 29 6 -0.11 0.00 -0.08 0.00 0.01 0.12 0.00 0.00 0.01 30 1 -0.29 0.00 -0.03 0.17 0.00 -0.07 0.01 0.00 0.00 31 1 -0.22 -0.11 -0.15 -0.01 0.24 0.17 0.01 0.02 0.02 32 1 0.27 -0.14 0.07 -0.02 0.11 -0.21 0.00 0.02 -0.04 33 1 0.02 -0.05 -0.06 0.16 0.02 -0.02 0.01 0.00 0.02 34 6 -0.12 0.07 -0.04 0.05 -0.05 0.04 0.02 0.04 -0.01 35 6 -0.03 -0.04 0.06 0.02 0.04 -0.04 -0.02 -0.05 0.01 36 8 0.02 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.06 -0.01 37 6 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.21 -0.05 38 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.18 0.03 39 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 40 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.02 -0.05 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 42 1 0.01 0.01 0.02 0.00 -0.01 -0.02 -0.25 0.06 0.62 43 1 0.00 0.00 0.01 -0.01 0.01 0.00 0.31 -0.42 -0.31 44 1 -0.03 -0.03 0.05 0.03 0.02 -0.04 -0.16 0.06 0.04 45 1 0.00 -0.04 0.03 0.00 0.03 -0.04 0.11 -0.04 0.07 46 1 -0.08 -0.01 -0.04 0.01 -0.02 0.04 0.09 -0.04 -0.01 47 1 -0.14 0.06 -0.08 0.05 -0.05 0.06 -0.02 0.05 -0.11 48 1 0.35 -0.24 -0.03 -0.01 0.20 0.14 -0.03 0.02 0.01 49 1 0.07 0.02 0.16 0.14 0.01 -0.05 -0.01 -0.01 -0.03 50 1 -0.30 0.02 0.22 -0.02 0.13 -0.24 0.03 -0.01 -0.02 51 1 -0.29 0.02 0.12 0.15 0.02 0.04 0.01 0.00 -0.02 52 1 0.08 -0.02 -0.01 0.07 -0.05 -0.01 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1060.8822 1062.1172 1097.3621 Red. masses -- 2.2234 3.0038 1.7382 Frc consts -- 1.4744 1.9965 1.2333 IR Inten -- 4.0440 9.5619 1.3188 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.01 0.01 0.02 -0.01 0.01 0.00 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 9 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 0.01 -0.03 0.02 0.00 -0.01 0.01 12 1 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 13 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 14 6 -0.07 -0.01 -0.03 -0.02 -0.01 -0.01 0.00 -0.01 0.00 15 6 0.15 -0.08 0.03 0.05 -0.02 0.01 0.01 0.00 0.00 16 6 0.07 0.12 0.06 0.02 0.04 0.02 -0.01 0.01 0.00 17 6 -0.14 0.12 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 6 0.01 -0.08 -0.02 0.01 -0.02 0.00 0.01 0.01 0.00 19 1 0.01 -0.46 -0.10 0.02 -0.12 -0.04 0.01 0.07 0.03 20 1 -0.43 -0.03 -0.16 -0.13 -0.02 -0.05 -0.02 -0.02 -0.01 21 1 0.11 0.12 0.07 0.02 0.04 0.02 -0.06 0.04 -0.01 22 1 0.18 -0.46 -0.09 0.05 -0.13 -0.02 0.01 0.03 0.01 23 1 -0.32 -0.15 -0.12 -0.09 -0.05 -0.05 -0.03 -0.03 -0.01 24 7 0.00 0.00 0.01 0.00 0.01 -0.04 0.04 -0.01 0.00 25 6 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.03 0.13 -0.01 26 6 0.01 0.01 0.02 -0.01 -0.02 -0.05 0.02 -0.13 0.05 27 7 0.00 -0.01 0.00 0.02 0.01 0.00 -0.03 0.00 0.03 28 6 -0.01 -0.01 -0.01 0.08 0.05 0.01 0.01 0.08 -0.05 29 6 -0.01 0.01 0.01 -0.04 -0.03 0.00 -0.01 -0.09 0.03 30 1 0.02 0.01 0.01 -0.07 -0.05 -0.12 0.02 -0.13 -0.29 31 1 0.00 0.02 0.02 -0.20 0.06 -0.06 -0.04 0.22 0.09 32 1 -0.03 0.04 -0.04 0.25 -0.16 0.06 0.05 -0.13 0.10 33 1 0.02 0.00 0.03 0.05 -0.02 -0.20 -0.04 0.00 -0.28 34 6 0.02 0.03 -0.05 -0.08 -0.16 0.21 0.02 0.05 0.00 35 6 -0.01 -0.04 0.04 0.04 0.18 -0.19 0.01 -0.05 0.00 36 8 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.01 0.02 0.00 37 6 0.00 0.00 0.01 -0.02 0.03 -0.05 0.00 -0.02 0.00 38 6 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 39 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 40 1 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 1 0.01 0.00 -0.02 -0.06 -0.01 0.13 0.02 0.00 -0.04 43 1 -0.01 0.02 0.02 0.04 -0.12 -0.10 0.00 0.03 0.02 44 1 -0.03 -0.03 0.05 0.14 0.13 -0.23 -0.01 0.07 -0.02 45 1 -0.02 -0.04 0.05 0.08 0.20 -0.27 0.04 -0.06 0.11 46 1 0.01 0.04 -0.05 -0.11 -0.18 0.24 0.18 -0.05 -0.04 47 1 0.05 0.04 -0.06 -0.17 -0.20 0.28 -0.12 0.02 -0.07 48 1 0.02 0.03 0.04 -0.03 -0.06 -0.07 0.04 0.30 0.15 49 1 0.04 0.01 0.01 -0.06 -0.02 -0.01 0.10 -0.18 -0.34 50 1 -0.03 0.03 -0.04 0.03 -0.07 0.11 -0.05 -0.21 0.29 51 1 0.02 0.01 0.02 -0.05 -0.02 -0.04 -0.16 0.01 -0.37 52 1 0.02 0.04 0.02 0.05 0.00 0.03 -0.02 -0.01 -0.01 73 74 75 A A A Frequencies -- 1108.6044 1111.6208 1114.7816 Red. masses -- 1.8292 3.1506 1.8849 Frc consts -- 1.3246 2.2938 1.3802 IR Inten -- 7.4970 60.2840 22.6705 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.01 0.02 -0.01 0.04 0.00 -0.01 2 6 0.00 0.01 -0.01 0.01 -0.03 0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.03 -0.07 0.08 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.02 0.06 0.12 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 -0.11 0.32 -0.08 0.00 -0.01 0.00 6 6 0.00 -0.01 0.02 0.00 0.00 -0.14 0.00 0.01 0.00 7 6 -0.01 0.01 0.01 0.03 -0.10 -0.03 0.00 0.00 0.00 8 1 -0.01 0.04 -0.02 0.13 -0.29 0.16 -0.02 0.02 -0.02 9 1 0.00 0.01 0.03 0.12 -0.41 -0.28 -0.01 0.05 0.01 10 17 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 11 1 -0.02 0.05 -0.07 0.10 -0.24 0.46 -0.01 0.02 -0.03 12 1 -0.01 0.01 0.00 0.11 -0.31 0.02 -0.02 0.03 0.01 13 6 0.04 -0.02 0.01 0.01 0.01 0.01 -0.04 0.00 -0.01 14 6 0.01 0.09 0.03 0.00 0.01 0.00 -0.01 -0.07 -0.02 15 6 -0.07 -0.01 -0.02 -0.01 0.00 0.00 0.06 0.00 0.02 16 6 0.06 -0.04 0.01 0.01 0.00 0.00 -0.04 0.03 0.00 17 6 -0.01 0.06 0.01 0.00 0.00 0.00 0.01 -0.04 -0.01 18 6 -0.07 -0.04 -0.04 0.00 -0.01 0.00 0.05 0.04 0.03 19 1 -0.07 -0.38 -0.11 0.00 -0.07 -0.01 0.04 0.32 0.11 20 1 0.16 0.16 0.09 -0.01 0.00 -0.01 -0.12 -0.11 -0.07 21 1 0.39 -0.25 0.05 0.04 -0.02 0.01 -0.29 0.18 -0.04 22 1 -0.07 -0.17 -0.07 -0.01 -0.04 -0.02 0.06 0.13 0.05 23 1 0.24 0.23 0.13 0.00 0.01 0.01 -0.18 -0.17 -0.09 24 7 -0.09 0.01 0.01 -0.03 0.00 0.00 -0.04 0.03 -0.01 25 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 26 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.03 0.03 0.02 27 7 0.04 -0.01 -0.02 0.01 0.00 0.00 0.04 -0.02 -0.06 28 6 -0.03 0.09 0.05 -0.01 0.02 0.01 -0.07 0.09 0.06 29 6 0.06 -0.07 0.02 0.02 -0.02 0.01 0.07 -0.08 0.04 30 1 0.08 -0.09 -0.14 0.03 -0.02 -0.04 0.15 -0.10 -0.14 31 1 0.17 0.13 0.11 0.06 0.04 0.04 0.07 0.14 0.09 32 1 -0.06 -0.14 0.27 -0.02 -0.03 0.07 -0.09 -0.12 0.26 33 1 -0.21 0.01 -0.16 -0.05 0.00 -0.04 -0.21 0.02 -0.17 34 6 -0.04 -0.01 -0.02 -0.01 0.00 -0.01 -0.04 -0.05 -0.06 35 6 -0.01 0.01 0.02 0.00 0.00 0.01 -0.02 0.05 0.05 36 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 37 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.05 0.00 0.05 43 1 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 44 1 0.02 -0.05 0.03 0.01 -0.01 0.01 0.03 -0.16 0.08 45 1 -0.03 0.02 -0.04 -0.01 0.00 -0.01 -0.10 0.06 -0.14 46 1 -0.10 0.04 -0.01 -0.02 0.01 -0.01 -0.30 0.13 -0.01 47 1 0.07 0.01 0.01 0.02 0.00 0.00 0.27 0.00 0.05 48 1 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.05 -0.03 0.01 49 1 -0.07 -0.01 -0.04 -0.02 0.00 -0.01 0.07 0.04 0.07 50 1 0.12 -0.03 -0.05 0.04 -0.01 -0.02 -0.06 0.06 -0.05 51 1 0.01 -0.01 -0.05 0.00 0.00 -0.01 0.02 0.01 0.07 52 1 -0.03 0.01 -0.02 0.01 0.00 -0.02 0.06 -0.03 0.00 76 77 78 A A A Frequencies -- 1128.1562 1139.5925 1162.3315 Red. masses -- 2.1963 1.4145 3.7047 Frc consts -- 1.6470 1.0823 2.9489 IR Inten -- 36.0841 7.7610 133.3145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.03 -0.01 -0.01 0.05 0.05 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.02 0.06 -0.06 0.00 0.01 0.00 4 6 0.00 -0.01 0.01 0.03 -0.09 -0.03 0.00 -0.01 0.00 5 6 0.00 0.01 -0.01 0.00 0.01 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 0.05 -0.04 0.00 0.00 0.00 7 6 0.00 0.01 0.01 0.02 -0.07 -0.01 0.00 0.00 0.00 8 1 0.02 0.00 0.02 0.16 -0.36 0.28 0.01 -0.04 0.04 9 1 0.03 -0.09 -0.02 -0.16 0.45 0.07 0.00 0.02 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.04 0.04 0.16 -0.42 0.31 0.01 -0.04 0.03 12 1 0.03 -0.04 -0.02 -0.13 0.39 0.03 -0.01 0.04 0.01 13 6 0.00 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 -0.03 0.00 14 6 0.01 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.02 -0.02 0.00 0.00 -0.01 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 -0.03 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.00 19 1 -0.04 -0.15 -0.04 -0.01 -0.01 0.01 -0.01 0.07 0.01 20 1 0.11 0.09 0.06 0.04 0.03 0.02 0.00 0.00 0.00 21 1 0.16 -0.11 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 22 1 -0.02 -0.02 -0.01 0.00 0.02 0.01 0.01 0.03 0.01 23 1 0.16 0.11 0.07 0.05 0.03 0.04 0.00 -0.01 0.00 24 7 0.15 0.00 0.00 0.00 0.00 -0.02 0.05 0.07 0.11 25 6 -0.08 0.03 -0.01 -0.01 -0.01 0.01 0.09 -0.07 -0.06 26 6 0.06 0.00 0.11 0.01 0.01 0.00 -0.11 0.04 -0.07 27 7 -0.05 0.02 -0.08 0.00 -0.01 0.00 -0.03 0.00 0.14 28 6 -0.02 -0.03 0.02 -0.01 0.00 0.00 0.08 0.03 -0.10 29 6 -0.02 0.01 -0.03 0.01 0.00 0.02 -0.10 -0.07 -0.05 30 1 0.04 0.03 0.08 0.03 0.00 0.00 -0.11 -0.07 -0.17 31 1 -0.24 -0.11 -0.16 0.00 0.02 0.01 -0.07 0.09 0.00 32 1 -0.01 0.05 -0.07 0.01 0.00 -0.02 0.04 -0.05 0.01 33 1 0.10 -0.02 -0.01 -0.02 0.01 0.01 0.15 -0.01 -0.23 34 6 0.04 -0.10 -0.04 0.00 0.00 0.00 0.01 0.00 -0.03 35 6 -0.03 0.08 0.04 0.00 -0.01 0.00 -0.15 0.04 0.08 36 8 0.03 -0.03 -0.01 0.00 0.00 0.00 0.19 0.01 0.08 37 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.08 -0.05 -0.14 38 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 0.06 39 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 40 1 0.00 0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.10 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 42 1 -0.06 0.00 0.05 0.00 0.00 0.00 -0.19 -0.08 -0.03 43 1 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.10 -0.11 -0.16 44 1 0.04 -0.18 0.08 0.00 0.01 0.00 0.24 -0.09 -0.04 45 1 -0.16 0.09 -0.16 0.01 -0.01 0.01 -0.32 0.01 0.06 46 1 -0.28 0.14 0.01 0.01 0.00 0.00 0.24 0.14 -0.17 47 1 0.33 -0.04 0.11 0.00 0.00 -0.01 0.09 0.03 -0.01 48 1 0.13 0.21 0.19 0.02 -0.02 0.00 0.17 -0.01 0.05 49 1 0.29 0.00 -0.01 0.01 0.01 0.03 -0.26 0.05 0.03 50 1 -0.28 0.02 0.15 -0.02 0.01 0.00 -0.17 0.07 0.02 51 1 -0.02 0.03 -0.05 -0.01 0.00 0.03 0.27 -0.03 0.03 52 1 -0.13 0.02 0.00 0.06 -0.09 -0.01 -0.17 -0.02 -0.03 79 80 81 A A A Frequencies -- 1163.8390 1175.5100 1183.1596 Red. masses -- 2.7394 2.9463 3.0379 Frc consts -- 2.1862 2.3987 2.5056 IR Inten -- 60.5370 3.7763 144.2372 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.03 0.03 0.00 -0.03 -0.08 0.01 0.04 2 6 0.01 -0.05 0.02 -0.01 -0.02 0.00 -0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.02 7 6 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.01 8 1 0.01 -0.02 0.01 0.03 -0.08 0.07 -0.01 0.06 -0.04 9 1 -0.05 0.14 0.02 -0.03 0.10 0.02 0.05 -0.17 -0.02 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.03 -0.02 0.01 -0.04 0.03 0.02 -0.04 0.03 12 1 -0.04 0.09 0.03 -0.04 0.11 0.03 0.04 -0.10 -0.04 13 6 0.03 0.06 0.03 0.01 0.00 0.03 -0.03 -0.03 -0.03 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 15 6 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 16 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 17 6 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.02 0.01 18 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 19 1 0.02 -0.07 -0.01 -0.01 0.05 0.03 0.00 -0.04 -0.02 20 1 -0.04 -0.06 -0.03 -0.04 -0.03 -0.02 0.08 0.06 0.04 21 1 -0.05 0.04 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 1 -0.02 -0.05 -0.02 0.00 0.02 0.01 0.01 0.02 0.01 23 1 -0.11 -0.06 -0.04 -0.07 -0.04 -0.01 0.11 0.06 0.03 24 7 -0.11 -0.08 -0.01 0.05 0.01 0.17 0.11 -0.03 -0.11 25 6 -0.03 0.12 0.01 0.04 0.02 -0.14 -0.07 -0.02 0.01 26 6 0.04 -0.11 0.02 -0.09 -0.04 0.03 -0.02 0.01 0.02 27 7 0.05 0.07 -0.04 0.19 0.02 0.02 0.22 -0.05 0.01 28 6 -0.01 -0.10 0.05 0.04 -0.05 -0.01 -0.08 0.00 -0.05 29 6 0.03 0.11 -0.01 -0.10 0.01 -0.06 0.01 0.01 0.13 30 1 -0.11 0.12 0.21 -0.13 0.03 0.05 0.26 0.01 0.01 31 1 0.30 -0.13 0.06 0.04 -0.02 0.00 -0.21 0.16 0.06 32 1 -0.18 0.11 0.00 -0.42 0.04 0.25 -0.20 0.08 -0.02 33 1 0.08 -0.01 0.25 0.25 -0.04 -0.06 0.04 0.03 0.01 34 6 -0.03 -0.03 -0.01 -0.12 -0.01 -0.03 -0.13 0.08 0.02 35 6 -0.10 0.06 0.03 0.07 0.02 0.00 -0.06 -0.04 -0.01 36 8 0.12 0.00 0.05 -0.08 -0.02 -0.05 0.07 0.03 0.04 37 6 -0.05 -0.03 -0.09 0.04 0.04 0.07 -0.03 -0.03 -0.06 38 6 -0.02 -0.01 0.04 0.01 0.00 -0.02 -0.01 0.01 0.02 39 8 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 40 1 0.01 0.02 0.08 0.00 0.00 -0.01 0.00 0.01 0.05 41 8 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 42 1 -0.10 -0.04 0.01 0.07 0.04 0.04 0.00 -0.02 -0.01 43 1 -0.06 -0.08 -0.10 0.02 0.02 0.05 -0.05 -0.03 -0.06 44 1 0.13 -0.06 -0.03 -0.04 -0.06 0.06 0.00 0.11 -0.08 45 1 -0.23 0.04 -0.01 0.09 0.05 -0.14 0.04 -0.04 0.12 46 1 -0.03 0.07 -0.04 -0.31 0.02 0.05 0.03 -0.09 0.01 47 1 -0.06 -0.03 0.07 -0.06 -0.03 0.11 -0.27 0.05 -0.10 48 1 -0.19 0.10 -0.04 -0.21 0.13 0.01 -0.46 -0.09 -0.19 49 1 0.15 -0.13 -0.20 0.06 -0.04 -0.14 0.23 0.06 0.15 50 1 0.29 -0.16 0.02 -0.09 0.02 -0.04 -0.16 0.08 -0.02 51 1 -0.26 0.02 -0.22 0.21 0.01 -0.20 0.13 0.00 -0.04 52 1 0.07 0.01 -0.03 -0.33 0.00 -0.09 0.16 -0.01 0.08 82 83 84 A A A Frequencies -- 1190.3167 1194.5575 1213.1768 Red. masses -- 1.4390 1.8274 1.9798 Frc consts -- 1.2013 1.5363 1.7168 IR Inten -- 5.0544 8.8624 180.7131 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.04 0.09 -0.02 0.05 0.00 -0.01 0.00 2 6 -0.04 0.09 -0.03 -0.06 0.14 -0.04 -0.01 0.02 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.01 -0.03 -0.01 0.01 -0.04 -0.02 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.03 0.02 -0.04 0.04 0.00 0.00 0.01 7 6 0.00 0.02 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 8 1 0.01 -0.03 0.05 0.02 -0.05 0.08 0.01 -0.02 0.03 9 1 0.05 -0.14 0.00 0.07 -0.21 0.00 0.00 0.00 0.01 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.06 0.02 0.04 -0.10 0.04 0.00 0.01 -0.01 12 1 0.04 -0.14 -0.05 0.06 -0.22 -0.08 0.02 -0.06 -0.02 13 6 -0.04 -0.08 -0.05 -0.04 -0.11 -0.05 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 15 6 0.03 0.03 0.02 0.04 -0.03 0.00 0.00 0.01 0.00 16 6 0.04 -0.04 0.00 -0.05 0.02 -0.01 0.00 0.00 0.00 17 6 -0.05 0.01 -0.01 0.02 0.06 0.02 0.01 0.00 0.00 18 6 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 1 -0.02 0.43 0.09 -0.01 0.11 0.01 0.01 -0.12 -0.03 20 1 -0.38 -0.17 -0.17 0.35 0.24 0.18 0.07 0.04 0.03 21 1 0.49 -0.31 0.06 -0.48 0.28 -0.07 0.01 -0.01 0.00 22 1 0.02 0.36 0.11 0.05 -0.34 -0.09 0.00 0.14 0.04 23 1 0.04 0.02 0.01 0.24 0.12 0.10 -0.11 -0.06 -0.05 24 7 -0.03 -0.01 0.01 -0.04 0.00 0.03 0.00 0.00 -0.01 25 6 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 0.00 0.01 26 6 0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 27 7 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.01 28 6 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 0.00 -0.01 29 6 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 30 1 -0.07 0.01 0.01 -0.11 0.01 0.00 0.00 0.00 -0.01 31 1 0.04 -0.02 0.00 0.08 -0.02 0.01 0.01 0.01 0.01 32 1 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 33 1 0.00 0.00 0.05 0.02 -0.01 0.05 -0.01 0.00 0.00 34 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.01 -0.01 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.02 -0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 0.11 39 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.16 40 1 0.00 0.00 0.01 0.00 0.00 0.01 0.08 0.19 0.84 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.06 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.04 0.13 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.08 -0.09 44 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 45 1 -0.01 0.00 0.00 -0.02 0.01 -0.02 0.05 -0.01 -0.03 46 1 0.00 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 47 1 -0.02 -0.01 0.01 0.00 -0.01 0.03 -0.02 -0.01 0.02 48 1 -0.02 0.01 0.00 0.00 0.03 0.01 0.03 0.00 0.01 49 1 0.01 -0.02 -0.03 -0.01 -0.03 -0.06 -0.02 0.00 0.00 50 1 0.07 -0.02 -0.03 0.08 -0.03 -0.03 0.00 0.00 0.01 51 1 -0.05 0.01 -0.01 -0.05 0.01 -0.02 0.00 0.00 0.00 52 1 0.07 0.02 0.04 0.08 -0.04 0.05 0.02 -0.04 0.00 85 86 87 A A A Frequencies -- 1213.4038 1216.8627 1225.3745 Red. masses -- 1.2443 1.1596 2.4051 Frc consts -- 1.0794 1.0117 2.1278 IR Inten -- 17.2469 1.1865 2.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.01 -0.01 0.00 -0.04 -0.13 -0.02 2 6 -0.02 0.07 -0.02 0.00 0.01 0.00 -0.04 0.16 -0.01 3 6 0.00 -0.01 -0.01 -0.02 0.05 0.01 -0.01 0.01 -0.03 4 6 0.00 -0.01 -0.02 0.01 -0.04 0.03 0.01 -0.03 -0.03 5 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.02 0.01 -0.05 -0.01 0.01 -0.04 0.04 7 6 0.00 0.00 0.01 -0.01 0.04 -0.04 -0.02 0.03 -0.02 8 1 0.05 -0.12 0.14 -0.15 0.33 -0.34 0.04 -0.03 0.06 9 1 -0.01 0.03 0.04 0.14 -0.43 -0.12 0.05 -0.14 0.01 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.04 -0.07 0.12 -0.32 0.33 0.04 -0.12 0.05 12 1 0.08 -0.23 -0.08 -0.14 0.43 0.12 0.09 -0.24 -0.11 13 6 0.00 0.02 0.01 0.00 0.01 0.00 0.07 0.16 0.11 14 6 -0.05 -0.03 -0.02 -0.01 -0.01 -0.01 0.04 0.03 0.02 15 6 0.00 0.05 0.01 0.00 0.01 0.00 -0.05 -0.04 -0.03 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.04 0.01 0.01 0.01 0.00 0.00 0.00 -0.07 -0.02 18 6 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.02 0.05 0.02 19 1 0.02 -0.41 -0.10 0.01 -0.12 -0.03 0.02 0.03 0.03 20 1 0.27 0.13 0.12 0.07 0.03 0.03 -0.33 -0.26 -0.17 21 1 0.04 -0.02 0.01 0.01 0.00 0.00 0.01 0.00 0.00 22 1 -0.01 0.51 0.15 0.00 0.14 0.04 -0.05 -0.35 -0.11 23 1 -0.41 -0.23 -0.18 -0.12 -0.07 -0.05 -0.02 0.01 0.01 24 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.04 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 27 7 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.05 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 30 1 0.00 0.00 0.01 -0.02 0.00 0.00 0.02 0.00 -0.02 31 1 0.02 0.00 0.01 0.05 0.00 0.02 0.08 0.04 0.06 32 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.04 0.02 -0.01 33 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 0.00 34 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 35 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.02 0.03 36 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 37 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.02 38 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.03 -0.15 0.00 0.00 -0.01 0.00 0.00 -0.02 41 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.04 -0.01 -0.02 -0.01 0.00 0.00 -0.04 0.00 0.00 43 1 0.01 0.01 0.02 0.00 0.00 0.01 0.02 0.01 0.02 44 1 0.00 -0.01 0.00 0.01 -0.02 0.01 0.07 -0.08 0.03 45 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.06 0.02 -0.06 46 1 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.08 -0.06 47 1 0.01 0.00 0.00 0.01 -0.01 0.02 0.04 -0.02 0.06 48 1 0.01 0.00 0.00 0.02 0.00 0.00 0.04 -0.01 0.00 49 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.03 50 1 0.01 0.00 0.00 0.01 -0.01 0.01 -0.07 -0.01 0.09 51 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.05 -0.01 -0.04 52 1 0.01 -0.13 0.00 0.02 -0.02 0.00 0.01 -0.57 -0.05 88 89 90 A A A Frequencies -- 1228.4974 1243.0551 1267.7545 Red. masses -- 2.1204 1.1525 1.1427 Frc consts -- 1.8855 1.0492 1.0821 IR Inten -- 12.9355 2.2588 11.8344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 2 6 0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.02 0.02 -0.03 0.00 0.01 -0.01 -0.01 0.02 -0.03 9 1 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.08 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 -0.02 13 6 -0.04 -0.03 -0.05 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.02 0.00 0.01 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 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 19 1 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.01 20 1 0.05 0.05 0.03 0.00 0.01 0.00 -0.01 -0.01 -0.01 21 1 0.04 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 22 1 0.02 0.10 0.03 0.01 0.02 0.01 0.00 0.02 0.00 23 1 0.10 0.04 0.03 0.03 0.02 0.01 0.03 0.01 0.01 24 7 -0.01 -0.03 -0.09 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 25 6 0.02 0.01 0.05 0.00 -0.03 0.03 0.01 0.00 0.01 26 6 -0.04 -0.02 -0.07 0.00 -0.04 -0.01 -0.01 0.00 -0.01 27 7 0.01 0.04 0.13 0.02 0.00 0.03 -0.01 0.01 0.02 28 6 0.02 -0.03 -0.07 0.00 0.03 -0.03 0.02 -0.01 -0.01 29 6 -0.02 0.03 0.06 -0.01 0.04 0.02 -0.02 0.02 0.00 30 1 -0.18 -0.03 -0.16 0.32 0.11 0.24 -0.03 0.02 0.01 31 1 0.27 0.15 0.21 -0.20 -0.05 -0.09 0.12 0.03 0.07 32 1 0.01 0.05 -0.13 -0.25 -0.01 0.19 -0.13 0.00 0.10 33 1 0.01 0.02 0.15 0.31 -0.01 -0.30 0.14 -0.01 -0.08 34 6 -0.03 -0.05 -0.07 -0.01 0.00 -0.02 0.00 -0.02 -0.01 35 6 0.06 0.06 0.07 0.01 0.01 0.02 -0.03 -0.03 -0.02 36 8 -0.04 -0.03 -0.05 -0.01 -0.01 -0.02 0.02 -0.01 0.03 37 6 0.02 0.03 0.05 0.01 0.01 0.01 -0.02 0.01 -0.02 38 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.01 39 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 40 1 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.04 -0.13 41 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 42 1 -0.12 -0.01 -0.02 -0.07 -0.01 -0.02 0.54 0.13 0.22 43 1 0.05 0.03 0.04 0.04 0.02 0.02 -0.46 -0.17 -0.16 44 1 0.17 -0.20 0.09 0.10 -0.04 0.00 -0.17 0.04 0.02 45 1 -0.18 0.06 -0.15 -0.09 0.01 -0.03 0.27 0.01 -0.04 46 1 0.02 0.20 -0.17 0.04 0.04 -0.05 -0.16 -0.01 0.06 47 1 0.05 -0.06 0.18 -0.04 -0.01 0.04 0.24 0.05 -0.09 48 1 0.00 -0.05 -0.05 0.23 0.08 0.11 0.12 0.02 0.05 49 1 0.05 0.03 0.10 -0.32 -0.11 -0.23 -0.04 0.00 -0.02 50 1 -0.20 -0.04 0.25 0.17 0.01 -0.13 -0.08 -0.01 0.09 51 1 0.14 -0.04 -0.20 -0.27 0.01 0.26 0.02 -0.01 -0.02 52 1 0.36 0.16 0.10 0.12 0.06 0.04 0.16 -0.03 0.03 91 92 93 A A A Frequencies -- 1283.5818 1289.0157 1308.5987 Red. masses -- 1.4220 1.5794 1.3467 Frc consts -- 1.3804 1.5462 1.3588 IR Inten -- 11.4817 37.2132 16.0608 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.02 0.11 -0.01 0.03 0.03 0.01 2 6 -0.01 0.00 -0.09 0.01 -0.01 0.12 0.00 0.00 0.02 3 6 -0.01 0.03 0.03 0.01 -0.04 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.02 0.03 -0.01 0.03 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 -0.03 0.00 0.01 0.04 0.00 0.00 0.01 6 6 -0.01 0.02 0.02 0.01 -0.03 -0.03 0.00 0.00 0.00 7 6 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.00 -0.01 8 1 0.05 -0.11 0.14 -0.07 0.15 -0.19 -0.01 0.02 -0.03 9 1 0.02 -0.07 0.00 -0.03 0.09 0.00 0.00 0.01 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.02 -0.02 0.01 -0.03 0.03 0.00 0.00 0.00 12 1 -0.04 0.13 0.06 0.04 -0.15 -0.07 0.00 -0.01 -0.01 13 6 0.05 0.00 0.00 -0.06 -0.02 0.01 0.00 -0.02 0.01 14 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 18 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 19 1 0.00 0.06 0.00 0.00 -0.05 0.01 -0.01 0.03 0.02 20 1 0.03 0.01 0.01 0.00 0.01 0.00 0.02 0.02 0.01 21 1 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 22 1 -0.01 -0.06 -0.02 0.01 0.07 0.03 0.00 0.00 0.00 23 1 -0.09 -0.04 -0.05 0.08 0.03 0.06 -0.01 -0.01 0.00 24 7 0.01 0.01 0.00 0.01 0.01 0.03 -0.02 -0.02 0.02 25 6 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.04 0.00 26 6 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.01 -0.04 -0.04 27 7 0.01 0.00 0.03 0.01 0.00 -0.01 -0.02 0.02 0.09 28 6 -0.02 0.01 -0.02 -0.02 0.00 0.00 -0.02 0.03 -0.04 29 6 0.02 -0.02 0.01 0.02 -0.02 -0.01 0.02 0.00 -0.01 30 1 0.10 -0.02 0.00 0.02 -0.02 0.00 0.20 0.03 0.11 31 1 -0.18 -0.03 -0.08 -0.15 -0.04 -0.08 -0.27 -0.09 -0.16 32 1 0.18 0.01 -0.16 0.12 0.01 -0.11 0.15 -0.01 -0.13 33 1 -0.16 0.03 0.09 -0.15 0.02 0.09 0.05 0.02 -0.08 34 6 0.00 0.00 -0.03 0.01 0.01 -0.01 -0.04 -0.06 -0.02 35 6 0.02 0.04 0.04 0.02 0.04 0.02 -0.01 -0.02 0.02 36 8 -0.01 -0.04 -0.01 -0.01 -0.04 -0.01 0.00 0.03 0.00 37 6 0.00 0.03 0.01 0.01 0.02 0.01 -0.01 -0.01 -0.01 38 6 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 39 8 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 40 1 -0.01 -0.03 -0.12 0.00 -0.02 -0.07 0.00 0.00 0.01 41 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 42 1 0.33 0.09 0.15 0.19 0.05 0.09 -0.02 -0.01 -0.02 43 1 -0.37 -0.14 -0.12 -0.25 -0.10 -0.08 0.11 0.05 0.04 44 1 0.11 -0.10 0.04 0.11 -0.07 0.01 -0.10 -0.03 0.06 45 1 -0.18 0.02 -0.03 -0.25 0.00 0.02 0.43 0.07 -0.19 46 1 0.17 0.08 -0.12 0.14 0.03 -0.07 0.09 0.13 -0.13 47 1 -0.23 -0.07 0.15 -0.31 -0.07 0.14 0.40 0.05 -0.07 48 1 -0.14 -0.04 -0.08 -0.08 0.00 -0.02 -0.23 -0.10 -0.16 49 1 0.03 -0.01 0.01 -0.04 -0.02 -0.05 0.27 0.03 0.14 50 1 0.14 0.00 -0.11 0.10 0.00 -0.10 0.20 -0.04 -0.09 51 1 -0.08 0.01 0.04 -0.06 0.02 0.07 -0.10 0.02 -0.04 52 1 -0.18 0.36 0.02 -0.13 -0.57 -0.10 -0.20 -0.12 -0.05 94 95 96 A A A Frequencies -- 1332.8979 1335.9062 1343.7324 Red. masses -- 1.3031 1.8422 2.6197 Frc consts -- 1.3641 1.9370 2.7869 IR Inten -- 31.6270 1.9518 2.9747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.01 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.06 3 6 0.00 0.01 0.00 0.03 -0.09 -0.05 0.01 -0.02 -0.01 4 6 0.00 0.00 0.01 -0.01 0.01 -0.05 -0.01 0.03 -0.03 5 6 0.00 0.00 -0.02 -0.01 0.05 0.21 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.01 -0.04 -0.04 0.01 -0.03 -0.02 7 6 0.00 -0.01 0.01 -0.03 0.06 -0.08 0.00 0.01 -0.02 8 1 -0.01 0.03 -0.03 0.14 -0.33 0.31 -0.03 0.09 -0.09 9 1 -0.01 0.04 0.01 0.14 -0.42 -0.16 -0.03 0.11 0.02 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.02 0.03 -0.11 0.29 -0.35 0.02 -0.06 0.06 12 1 0.02 -0.04 -0.01 -0.15 0.46 0.11 0.03 -0.09 -0.03 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.21 -0.13 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.02 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.14 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.04 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.08 0.01 19 1 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.04 0.35 0.09 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.20 0.17 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.35 -0.11 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.34 -0.15 -0.15 24 7 0.04 0.05 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.05 25 6 0.00 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.03 26 6 0.00 -0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 7 0.06 0.06 -0.01 0.01 0.01 0.00 0.02 0.02 0.01 28 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 29 6 -0.01 -0.03 0.02 0.00 0.00 0.01 0.01 0.01 0.03 30 1 -0.17 -0.08 -0.17 -0.04 -0.01 -0.03 -0.13 -0.02 -0.08 31 1 0.09 0.09 0.09 0.00 0.01 0.01 0.02 0.04 0.04 32 1 0.13 0.05 -0.19 0.00 0.01 -0.02 -0.04 0.02 -0.01 33 1 -0.25 0.02 0.25 -0.03 0.00 0.03 0.00 0.00 0.05 34 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 35 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 36 8 0.02 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 37 6 -0.02 -0.01 -0.01 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 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 41 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 43 1 0.14 0.05 0.04 0.02 0.01 0.00 -0.04 -0.01 -0.01 44 1 -0.24 -0.05 0.12 -0.02 0.00 0.01 0.12 0.06 -0.08 45 1 0.41 0.10 -0.21 0.04 0.01 -0.02 -0.12 -0.05 0.08 46 1 0.00 0.08 -0.07 0.00 0.01 -0.01 -0.14 -0.05 0.09 47 1 -0.09 -0.05 0.10 -0.01 0.00 0.01 0.17 0.06 -0.11 48 1 0.13 0.11 0.12 0.03 0.02 0.02 0.12 0.04 0.06 49 1 -0.30 -0.11 -0.24 -0.04 -0.01 -0.03 -0.08 -0.02 -0.04 50 1 0.07 0.04 -0.14 0.02 0.00 -0.02 0.03 0.00 -0.01 51 1 -0.23 0.01 0.25 0.00 0.00 0.02 -0.02 -0.01 0.03 52 1 0.01 -0.01 0.00 -0.01 0.07 0.00 -0.11 -0.10 -0.03 97 98 99 A A A Frequencies -- 1347.9890 1359.2486 1363.5714 Red. masses -- 1.2854 1.2922 1.8190 Frc consts -- 1.3761 1.4066 1.9927 IR Inten -- 4.8006 0.3005 27.7868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.01 -0.04 -0.09 -0.05 2 6 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.04 0.11 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 -0.05 -0.01 4 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.03 0.07 -0.07 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 6 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.03 -0.10 -0.02 7 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.05 -0.03 8 1 0.01 -0.02 0.02 0.00 0.01 -0.01 -0.04 0.10 -0.08 9 1 0.01 -0.04 -0.01 -0.01 0.03 0.01 -0.08 0.26 0.09 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.03 -0.03 0.01 -0.02 0.02 0.07 -0.20 0.21 12 1 -0.01 0.03 0.01 0.01 -0.02 -0.01 0.06 -0.16 -0.03 13 6 -0.04 0.02 0.00 0.00 0.01 0.00 0.01 0.03 -0.02 14 6 0.02 0.01 0.01 0.01 0.01 0.01 0.02 0.01 0.02 15 6 0.00 -0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.01 16 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 17 6 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 18 6 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 19 1 0.01 -0.07 -0.01 0.00 0.02 0.01 0.00 0.07 0.00 20 1 -0.06 -0.03 -0.03 0.02 0.01 0.01 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.03 -0.02 0.00 0.04 -0.03 0.01 22 1 0.00 0.07 0.02 0.00 -0.01 0.00 0.00 -0.03 -0.01 23 1 0.06 0.03 0.03 -0.04 -0.02 -0.02 -0.09 -0.05 -0.05 24 7 0.02 0.03 0.00 0.08 0.06 0.00 -0.01 0.01 0.06 25 6 0.00 0.00 0.01 -0.04 0.00 -0.01 0.03 0.01 -0.04 26 6 -0.03 -0.04 -0.02 0.04 -0.01 0.00 -0.02 -0.01 0.01 27 7 0.04 0.06 0.03 -0.06 -0.03 0.01 0.02 0.01 0.01 28 6 0.00 -0.02 -0.03 0.03 -0.01 0.01 -0.01 0.02 0.01 29 6 0.01 -0.02 0.02 -0.04 -0.01 0.00 -0.03 -0.03 -0.04 30 1 -0.10 -0.04 -0.09 -0.28 -0.05 -0.18 0.26 0.03 0.12 31 1 -0.08 0.02 -0.02 0.30 0.13 0.19 -0.01 -0.03 -0.03 32 1 0.09 0.04 -0.14 -0.18 -0.03 0.19 0.20 -0.01 -0.13 33 1 -0.17 0.02 0.16 0.21 -0.03 -0.13 -0.15 0.02 0.06 34 6 -0.04 0.01 0.03 0.02 -0.01 0.00 -0.01 0.00 0.01 35 6 0.01 -0.03 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 36 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.07 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 43 1 -0.11 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 44 1 0.32 0.14 -0.21 -0.01 -0.02 0.01 0.05 0.02 -0.03 45 1 -0.27 -0.10 0.19 -0.07 -0.01 0.03 -0.04 -0.01 0.03 46 1 -0.27 -0.11 0.17 0.06 0.01 -0.02 -0.02 -0.02 0.02 47 1 0.46 0.16 -0.27 0.02 -0.01 0.00 0.07 0.03 -0.03 48 1 0.10 0.07 0.07 -0.29 -0.13 -0.17 -0.05 0.02 0.00 49 1 0.01 -0.03 -0.03 0.26 0.02 0.12 0.08 0.00 0.00 50 1 0.17 0.00 -0.13 0.32 0.04 -0.31 -0.05 0.01 0.02 51 1 -0.15 0.01 0.11 -0.31 0.05 0.23 -0.11 0.01 0.04 52 1 -0.09 -0.05 -0.01 0.04 0.04 0.01 0.36 0.58 0.09 100 101 102 A A A Frequencies -- 1363.9801 1375.9863 1380.7687 Red. masses -- 1.8392 1.3645 1.3665 Frc consts -- 2.0160 1.5222 1.5350 IR Inten -- 3.0287 39.1725 4.7337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 2 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.03 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.04 0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 7 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.01 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.04 0.02 9 1 0.01 -0.03 -0.01 0.00 0.00 0.00 0.04 -0.14 -0.05 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.03 -0.03 0.00 0.00 0.00 -0.04 0.10 -0.12 12 1 -0.01 0.03 0.01 0.00 0.01 0.00 -0.02 0.05 0.00 13 6 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 14 6 0.10 0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 16 6 -0.12 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.04 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 18 6 -0.01 -0.15 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 0.51 0.14 0.00 0.01 0.00 0.00 0.04 0.01 20 1 0.22 0.14 0.11 0.00 0.00 0.00 0.05 0.03 0.03 21 1 0.30 -0.18 0.04 0.01 0.00 0.00 0.03 -0.02 0.00 22 1 -0.01 -0.21 -0.06 0.00 0.00 0.00 0.00 -0.05 -0.02 23 1 -0.48 -0.25 -0.21 -0.01 0.00 0.00 -0.03 -0.02 -0.01 24 7 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 25 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.06 0.00 -0.06 26 6 0.00 0.01 0.00 0.02 0.02 0.03 0.02 -0.01 0.03 27 7 0.00 0.00 0.00 0.01 -0.01 -0.07 0.01 0.01 0.02 28 6 0.00 0.00 0.00 -0.05 -0.01 0.06 -0.03 0.02 0.03 29 6 0.02 0.01 0.01 0.00 0.00 -0.02 -0.07 -0.02 -0.05 30 1 -0.03 0.00 0.00 -0.09 -0.01 -0.02 0.35 0.05 0.15 31 1 -0.06 -0.02 -0.03 0.18 0.01 0.06 0.30 0.00 0.12 32 1 -0.04 0.01 0.01 0.14 -0.02 -0.08 0.34 -0.05 -0.18 33 1 0.01 0.00 0.00 0.22 -0.02 -0.12 0.07 0.00 -0.06 34 6 0.00 0.00 0.00 -0.06 -0.01 0.07 -0.01 0.00 0.00 35 6 0.00 0.00 0.00 -0.03 -0.01 0.06 0.02 0.00 -0.02 36 8 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.00 0.00 0.01 37 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 38 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.01 0.00 -0.02 39 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 40 1 0.00 0.00 0.00 0.00 -0.03 -0.14 0.00 0.01 0.06 41 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.17 0.05 0.06 -0.08 -0.02 -0.02 43 1 0.01 0.00 0.00 0.11 0.02 0.03 -0.09 -0.02 -0.02 44 1 -0.02 0.00 0.01 0.53 0.07 -0.21 -0.08 -0.01 0.03 45 1 0.02 0.00 -0.01 0.17 0.05 -0.13 -0.11 -0.03 0.08 46 1 -0.01 0.00 0.00 0.48 0.10 -0.20 -0.07 -0.03 0.03 47 1 -0.03 -0.01 0.01 0.17 0.07 -0.17 0.07 0.02 -0.01 48 1 0.04 0.01 0.02 -0.03 0.04 0.02 -0.28 -0.02 -0.10 49 1 -0.04 0.00 -0.01 -0.13 -0.01 -0.05 -0.06 -0.03 -0.05 50 1 -0.04 0.00 0.04 -0.07 0.01 0.02 -0.25 0.04 0.13 51 1 0.05 -0.01 -0.04 0.09 0.00 -0.02 -0.29 0.02 0.17 52 1 -0.07 -0.11 -0.02 0.02 -0.01 0.00 0.28 -0.24 0.02 103 104 105 A A A Frequencies -- 1392.4662 1400.8012 1420.9792 Red. masses -- 1.3956 1.6214 1.4380 Frc consts -- 1.5943 1.8745 1.7108 IR Inten -- 27.5129 27.4771 9.4711 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.02 0.03 0.00 0.02 0.04 0.00 0.03 2 6 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 -0.01 0.03 -0.02 -0.01 0.02 -0.01 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 7 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.01 9 1 -0.04 0.11 0.04 -0.02 0.05 0.02 -0.01 0.04 0.01 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.07 0.09 0.01 -0.03 0.04 0.01 -0.02 0.02 12 1 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 0.01 13 6 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 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 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.04 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.00 21 1 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 22 1 0.00 0.05 0.02 0.00 0.02 0.01 0.00 0.02 0.01 23 1 0.02 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 24 7 0.00 0.00 -0.06 0.00 0.00 -0.04 -0.01 -0.01 -0.07 25 6 0.00 -0.02 0.01 0.03 -0.01 0.00 0.09 0.00 -0.01 26 6 0.07 0.01 0.02 0.03 -0.01 0.00 -0.04 0.00 0.01 27 7 0.00 0.01 0.02 -0.01 0.01 0.04 -0.02 -0.01 -0.03 28 6 -0.06 0.00 0.02 -0.01 0.01 -0.01 0.08 0.00 -0.02 29 6 0.02 0.02 0.01 -0.01 0.01 0.01 -0.05 0.01 0.02 30 1 -0.15 -0.01 -0.09 0.05 0.01 -0.01 0.25 0.04 0.06 31 1 0.11 -0.01 0.03 0.08 0.00 0.04 0.12 0.02 0.09 32 1 0.15 -0.03 -0.11 0.06 -0.02 -0.04 -0.21 0.02 0.17 33 1 0.32 -0.01 -0.16 0.07 0.00 -0.03 -0.28 0.01 0.15 34 6 -0.02 -0.01 -0.01 0.02 0.01 -0.03 0.02 0.00 0.01 35 6 0.01 0.00 -0.01 0.03 0.00 -0.02 -0.04 -0.01 0.03 36 8 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 37 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.02 0.00 0.01 38 6 0.05 -0.01 -0.06 -0.12 0.03 0.14 0.04 -0.01 -0.05 39 8 -0.02 0.00 0.01 0.05 -0.01 -0.03 -0.02 0.00 0.01 40 1 0.01 0.04 0.20 -0.01 -0.10 -0.44 0.00 0.03 0.14 41 8 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 0.01 42 1 -0.20 -0.05 -0.05 0.32 0.06 0.05 0.04 0.02 0.01 43 1 -0.26 -0.04 -0.05 0.48 0.07 0.08 0.00 0.00 0.01 44 1 -0.14 -0.02 0.06 -0.05 -0.03 0.02 0.27 0.06 -0.12 45 1 -0.05 -0.02 0.04 -0.16 -0.05 0.13 0.15 0.04 -0.11 46 1 -0.02 0.02 -0.01 -0.28 -0.08 0.13 0.05 0.00 0.00 47 1 0.07 0.02 -0.03 0.00 0.00 0.03 -0.08 -0.02 0.01 48 1 -0.20 -0.01 -0.10 -0.17 -0.02 -0.08 -0.02 0.03 0.03 49 1 -0.36 -0.06 -0.12 -0.12 -0.02 -0.02 0.21 0.05 0.11 50 1 -0.17 0.03 0.09 -0.14 0.03 0.09 -0.25 0.04 0.19 51 1 0.05 -0.02 -0.02 -0.13 0.00 0.06 -0.37 0.01 0.19 52 1 -0.51 0.16 -0.06 -0.32 0.06 -0.04 -0.43 0.04 -0.05 106 107 108 A A A Frequencies -- 1432.7194 1435.1069 1441.3598 Red. masses -- 1.8845 1.4027 1.5091 Frc consts -- 2.2791 1.7021 1.8472 IR Inten -- 29.7130 25.0195 0.6074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.01 9 1 0.00 0.00 0.00 -0.01 0.04 0.02 0.00 -0.01 -0.01 10 17 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 0.01 -0.02 0.04 0.00 0.01 -0.01 12 1 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.01 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.01 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 7 -0.01 0.00 -0.01 0.04 0.00 -0.04 -0.04 0.01 -0.01 25 6 0.03 0.00 -0.01 -0.05 0.01 0.05 0.10 0.00 -0.02 26 6 -0.01 0.00 0.01 -0.09 -0.01 -0.04 -0.10 -0.01 0.00 27 7 -0.01 0.00 -0.02 0.04 0.00 -0.02 0.04 -0.02 -0.03 28 6 0.02 0.00 -0.01 -0.04 0.01 0.04 -0.07 -0.01 0.02 29 6 0.00 0.00 0.01 -0.09 0.00 -0.03 0.09 0.01 0.01 30 1 -0.01 0.00 0.01 0.35 0.04 0.02 -0.35 -0.04 -0.05 31 1 -0.04 0.02 -0.01 0.40 -0.04 0.17 -0.16 0.04 -0.09 32 1 -0.11 0.02 0.06 0.26 -0.08 -0.10 0.06 -0.03 -0.06 33 1 -0.09 0.00 0.04 0.12 0.01 0.00 0.25 0.00 -0.08 34 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 -0.04 0.00 0.02 35 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.05 0.02 -0.02 36 8 -0.02 0.02 0.02 0.00 0.00 0.01 0.01 0.00 0.01 37 6 0.19 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.00 38 6 -0.10 0.02 0.14 -0.01 0.00 0.01 0.00 0.00 0.00 39 8 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.08 -0.37 0.00 -0.01 -0.03 0.00 0.00 0.01 41 8 -0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.55 -0.18 0.03 -0.03 -0.01 0.00 0.08 0.02 -0.03 43 1 -0.53 0.06 -0.07 -0.03 0.00 -0.01 0.07 -0.03 -0.01 44 1 -0.11 0.06 0.01 -0.17 -0.01 0.07 -0.27 -0.09 0.14 45 1 0.14 0.03 -0.11 -0.06 -0.01 0.01 -0.18 -0.04 0.11 46 1 0.16 0.05 -0.07 0.07 -0.04 -0.01 0.25 0.04 -0.11 47 1 0.00 0.00 -0.02 -0.03 -0.01 0.06 0.05 0.02 -0.04 48 1 0.01 0.01 0.02 0.43 -0.01 0.18 0.23 -0.01 0.14 49 1 0.05 0.01 0.02 0.28 0.04 0.03 0.40 0.05 0.05 50 1 -0.10 0.02 0.06 0.29 -0.09 -0.11 -0.19 0.07 0.13 51 1 -0.11 0.00 0.05 0.18 0.00 -0.03 -0.39 0.00 0.15 52 1 -0.05 0.01 0.00 -0.25 -0.02 -0.04 -0.01 0.02 0.01 109 110 111 A A A Frequencies -- 1454.4502 1459.6819 1494.0113 Red. masses -- 2.3518 1.4270 2.2235 Frc consts -- 2.9312 1.7914 2.9241 IR Inten -- 6.2975 4.5808 11.0956 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 0.01 0.00 0.00 0.03 -0.03 0.00 2 6 -0.01 0.04 0.15 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.04 0.12 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.04 0.12 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.11 0.22 -0.38 0.00 0.00 0.00 0.00 -0.01 0.01 9 1 0.07 -0.22 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.13 -0.30 0.00 0.00 0.00 0.00 -0.01 0.01 12 1 0.12 -0.37 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.14 0.08 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.10 -0.03 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.12 0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.06 -0.02 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.12 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.05 0.04 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.11 -0.19 -0.02 20 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.37 0.10 0.15 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.54 -0.34 0.07 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.43 -0.10 23 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.20 -0.02 0.06 24 7 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 25 6 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.04 0.01 0.01 0.00 0.00 0.00 27 7 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.08 -0.01 -0.02 0.00 0.00 0.00 29 6 -0.01 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 30 1 0.05 0.00 -0.05 0.17 0.02 0.04 0.00 0.00 -0.01 31 1 0.07 -0.05 0.02 0.03 0.01 0.04 0.00 -0.01 0.00 32 1 0.02 -0.01 0.00 -0.21 0.10 0.09 0.01 0.00 -0.01 33 1 0.02 0.00 0.00 -0.32 -0.01 0.09 0.00 0.00 -0.01 34 6 0.00 0.00 0.00 -0.09 -0.04 0.06 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.08 0.03 -0.04 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 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 0.09 0.03 -0.07 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.07 -0.07 -0.02 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.35 -0.14 0.19 0.00 0.00 0.00 45 1 0.00 0.00 -0.01 -0.27 -0.06 0.20 0.00 0.00 0.00 46 1 -0.01 -0.01 0.01 0.37 0.21 -0.22 0.00 -0.01 0.00 47 1 -0.01 0.00 0.01 0.25 0.09 -0.27 0.00 0.00 0.01 48 1 0.04 0.00 0.01 -0.06 0.07 -0.01 0.00 -0.01 0.00 49 1 -0.01 0.00 0.00 -0.19 -0.01 0.00 0.00 0.00 -0.01 50 1 0.04 0.00 -0.02 -0.01 -0.02 0.01 0.02 -0.03 0.02 51 1 0.05 -0.01 -0.04 0.10 0.00 -0.02 0.03 0.01 0.03 52 1 -0.28 0.42 -0.04 -0.05 0.00 -0.01 -0.07 0.06 -0.01 112 113 114 A A A Frequencies -- 1512.3716 1516.4137 1519.3690 Red. masses -- 1.0836 1.0770 1.0856 Frc consts -- 1.4603 1.4592 1.4765 IR Inten -- 1.0226 8.3090 1.0620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 25 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.03 26 6 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 27 7 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 28 6 0.03 -0.02 0.04 0.01 -0.01 0.01 -0.01 0.01 -0.02 29 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.04 -0.04 30 1 -0.07 0.01 0.14 -0.04 0.01 0.10 -0.17 0.04 0.49 31 1 0.00 0.16 0.04 0.00 0.11 0.02 -0.05 0.51 0.07 32 1 -0.10 0.41 -0.24 -0.02 0.13 -0.09 0.05 -0.15 0.07 33 1 -0.24 -0.15 -0.40 -0.08 -0.05 -0.13 0.07 0.05 0.15 34 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 35 6 0.01 -0.02 0.02 -0.01 0.03 -0.03 0.00 0.00 0.00 36 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.01 0.00 -0.02 -0.05 0.00 0.01 0.01 38 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.02 0.02 -0.12 -0.03 -0.07 0.53 0.00 0.01 -0.10 43 1 0.03 -0.11 -0.04 -0.08 0.48 0.21 0.01 -0.09 -0.04 44 1 -0.06 0.20 -0.02 0.11 -0.34 0.03 0.00 0.01 0.00 45 1 -0.11 0.01 -0.19 0.13 -0.02 0.33 0.01 0.00 -0.01 46 1 0.10 -0.27 0.03 -0.03 0.05 0.00 -0.04 0.06 0.00 47 1 0.15 0.01 0.26 -0.02 0.00 -0.05 -0.04 -0.01 -0.05 48 1 0.03 -0.28 -0.04 0.04 -0.17 -0.02 -0.01 0.10 0.00 49 1 0.10 -0.03 -0.26 0.07 -0.02 -0.16 -0.02 0.01 0.11 50 1 0.01 -0.07 0.05 0.02 -0.09 0.06 0.09 -0.34 0.20 51 1 0.06 0.03 0.07 0.06 0.03 0.08 0.20 0.13 0.34 52 1 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.05 0.02 -0.01 115 116 117 A A A Frequencies -- 1521.1426 1530.0928 1534.3517 Red. masses -- 1.0888 1.1131 1.1124 Frc consts -- 1.4844 1.5354 1.5430 IR Inten -- 15.5192 9.9658 9.3577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.02 9 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.01 10 17 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 -0.01 0.01 -0.01 0.02 -0.02 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 13 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 21 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 22 1 0.00 0.01 0.00 0.00 0.03 0.01 0.00 -0.03 -0.01 23 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.02 -0.01 -0.01 24 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 25 6 0.00 0.00 -0.01 -0.01 0.01 -0.05 0.01 -0.01 0.04 26 6 -0.02 0.03 0.03 0.00 0.02 0.02 0.00 0.02 0.02 27 7 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 28 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.01 -0.02 29 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 -0.03 -0.03 30 1 0.03 -0.01 -0.09 0.07 -0.02 -0.26 -0.04 0.02 0.28 31 1 0.00 -0.10 -0.02 -0.02 -0.27 -0.06 -0.02 0.28 0.04 32 1 0.01 -0.02 0.00 0.00 -0.21 0.16 0.04 -0.12 0.06 33 1 0.01 0.01 0.01 0.10 0.09 0.23 0.03 0.05 0.13 34 6 0.03 -0.03 0.03 -0.02 0.00 0.00 0.01 -0.02 0.02 35 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.03 -0.02 0.03 36 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 37 6 0.01 0.02 0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 38 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.04 -0.28 0.02 -0.03 0.22 0.02 -0.03 0.20 43 1 0.03 -0.26 -0.11 -0.01 0.20 0.09 -0.01 0.19 0.08 44 1 0.08 -0.12 -0.01 -0.10 0.29 -0.01 -0.11 0.33 -0.02 45 1 0.11 0.00 0.11 -0.20 0.00 -0.26 -0.22 0.00 -0.30 46 1 -0.18 0.36 -0.02 0.09 -0.10 -0.01 -0.06 0.19 -0.03 47 1 -0.19 -0.02 -0.35 0.12 0.02 0.09 -0.07 0.00 -0.19 48 1 0.05 -0.46 -0.06 -0.03 -0.20 -0.04 0.03 -0.21 -0.02 49 1 0.16 -0.05 -0.43 0.05 -0.02 -0.20 0.03 -0.03 -0.21 50 1 0.01 -0.08 0.06 0.03 -0.30 0.21 -0.06 0.30 -0.19 51 1 0.05 0.03 0.08 0.15 0.13 0.31 -0.12 -0.12 -0.32 52 1 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.00 -0.01 118 119 120 A A A Frequencies -- 1537.1095 1540.0469 1542.4570 Red. masses -- 2.2127 1.1023 2.1495 Frc consts -- 3.0802 1.5404 3.0131 IR Inten -- 46.2185 6.3905 18.3712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 2 6 0.04 -0.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.08 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.14 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 -0.34 0.26 0.01 -0.01 0.01 0.00 0.00 0.00 9 1 0.15 -0.45 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.13 -0.34 0.29 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 0.15 -0.43 -0.06 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.12 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.02 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.13 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.08 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.03 0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.11 0.02 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.40 -0.13 20 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.36 -0.25 -0.19 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.10 -0.05 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.43 -0.14 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.37 -0.26 -0.19 24 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 26 6 0.00 0.00 0.00 0.01 0.03 0.03 0.00 0.00 0.00 27 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 29 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 30 1 -0.01 0.00 0.05 0.00 0.01 0.12 0.01 0.00 -0.06 31 1 0.00 0.06 0.01 -0.03 0.11 0.01 0.00 -0.06 -0.01 32 1 0.01 0.01 -0.01 0.02 -0.27 0.19 -0.01 0.00 0.00 33 1 -0.01 0.00 -0.01 0.08 0.11 0.31 0.00 0.00 0.00 34 6 0.00 0.00 0.00 -0.03 0.02 -0.03 0.00 0.00 0.00 35 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 36 8 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 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.03 -0.01 0.02 -0.11 0.00 0.00 0.00 43 1 0.00 0.02 0.01 0.00 -0.11 -0.05 0.00 0.00 0.00 44 1 -0.01 0.04 0.00 0.08 -0.25 0.02 0.00 0.00 0.00 45 1 -0.03 0.00 -0.04 0.14 0.00 0.23 0.00 0.00 0.00 46 1 -0.02 0.05 0.00 0.19 -0.38 0.02 0.00 0.00 0.00 47 1 -0.03 0.00 -0.04 0.25 0.03 0.35 0.00 0.00 0.00 48 1 0.01 0.00 0.00 0.02 -0.26 -0.03 -0.01 0.00 0.00 49 1 0.00 0.00 0.00 0.02 -0.03 -0.27 0.01 0.00 0.00 50 1 -0.02 0.06 -0.03 -0.05 0.15 -0.08 0.01 -0.07 0.05 51 1 -0.03 -0.02 -0.05 -0.04 -0.06 -0.16 0.03 0.03 0.08 52 1 -0.04 0.05 -0.01 -0.01 0.00 0.00 0.03 0.02 0.01 121 122 123 A A A Frequencies -- 1625.8870 1640.7591 1649.7328 Red. masses -- 6.4941 5.6151 5.6349 Frc consts -- 10.1147 8.9063 9.0358 IR Inten -- 0.8033 0.0595 13.4514 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 0.03 -0.02 0.01 0.00 0.02 -0.01 2 6 -0.01 0.08 0.34 -0.01 0.00 -0.04 0.07 -0.20 0.04 3 6 0.04 -0.15 -0.18 0.00 0.00 0.02 -0.10 0.30 0.02 4 6 0.02 -0.04 0.25 -0.01 0.02 -0.03 0.08 -0.23 0.12 5 6 0.01 -0.08 -0.35 0.00 0.00 0.04 -0.04 0.12 -0.03 6 6 -0.04 0.14 0.19 0.00 0.00 -0.02 0.09 -0.26 0.00 7 6 -0.03 0.05 -0.23 0.01 -0.02 0.03 -0.09 0.26 -0.15 8 1 0.11 -0.29 0.11 -0.02 0.04 -0.02 0.10 -0.23 0.35 9 1 0.09 -0.25 0.10 0.00 0.00 -0.02 -0.08 0.26 0.17 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.29 -0.07 0.01 -0.04 0.03 -0.05 0.13 -0.27 12 1 -0.11 0.31 -0.06 0.00 -0.01 0.02 0.12 -0.38 -0.18 13 6 -0.02 0.01 0.00 -0.24 0.15 -0.03 -0.02 0.00 -0.01 14 6 0.02 0.00 0.01 0.20 -0.02 0.05 0.03 0.02 0.01 15 6 -0.02 0.03 0.00 -0.15 0.18 0.01 -0.02 -0.01 -0.01 16 6 0.04 -0.03 0.00 0.31 -0.20 0.04 0.03 0.00 0.01 17 6 -0.02 0.01 0.00 -0.20 0.06 -0.04 -0.03 -0.01 -0.01 18 6 0.01 -0.02 0.00 0.10 -0.18 -0.02 0.01 0.01 0.01 19 1 0.00 0.04 0.01 0.10 0.24 0.10 0.01 -0.01 0.00 20 1 -0.01 0.02 0.00 0.04 0.21 0.07 0.03 0.02 0.02 21 1 -0.06 0.03 -0.01 -0.44 0.26 -0.06 -0.02 0.03 0.00 22 1 -0.02 -0.03 -0.02 -0.16 -0.19 -0.11 -0.02 0.02 0.00 23 1 -0.04 -0.04 -0.02 -0.18 -0.24 -0.12 -0.05 -0.03 -0.02 24 7 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 31 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.01 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 51 1 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 52 1 -0.13 0.27 -0.03 -0.02 0.00 0.00 -0.01 0.01 0.00 124 125 126 A A A Frequencies -- 1662.5697 1846.2229 2931.5352 Red. masses -- 5.5342 9.9499 1.0732 Frc consts -- 9.0129 19.9819 5.4343 IR Inten -- 7.7517 294.2822 30.2393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.10 0.16 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.20 -0.19 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.07 0.26 0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 -0.11 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.20 0.18 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.07 -0.27 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.10 0.35 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 -0.09 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.06 -0.14 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.09 -0.33 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.37 0.12 0.15 0.00 0.00 0.00 0.00 0.00 0.00 24 7 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 -0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 27 7 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 0.01 -0.04 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.10 0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.05 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.53 -0.14 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.55 0.12 0.45 0.00 0.00 0.00 39 8 0.00 0.00 0.00 -0.04 -0.01 -0.06 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.03 0.10 0.45 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.33 -0.08 -0.29 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.07 0.02 0.02 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.19 0.00 0.04 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 -0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.09 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.79 0.15 50 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 51 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.11 -0.03 52 1 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 2937.9254 2956.9909 2966.1882 Red. masses -- 1.0720 1.0718 1.0701 Frc consts -- 5.4519 5.5216 5.5470 IR Inten -- 46.7553 64.1420 47.1059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 26 6 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.01 -0.05 0.02 0.00 0.01 0.00 0.00 -0.01 0.01 29 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.07 0.00 30 1 0.01 -0.15 0.02 -0.01 0.15 -0.02 -0.08 0.91 -0.15 31 1 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.07 -0.06 0.17 32 1 -0.05 -0.07 -0.07 0.00 0.01 0.00 -0.03 -0.05 -0.05 33 1 -0.07 0.74 -0.21 0.01 -0.19 0.06 -0.02 0.18 -0.05 34 6 0.00 0.02 0.00 -0.02 0.07 0.00 0.00 -0.01 0.00 35 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 36 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 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 0.01 -0.01 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 0.02 0.00 -0.02 0.09 0.02 0.00 -0.02 0.00 46 1 0.02 0.02 0.05 0.05 0.06 0.13 0.00 0.00 -0.01 47 1 0.05 -0.27 -0.03 0.20 -0.90 -0.12 -0.02 0.10 0.01 48 1 -0.02 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 -0.05 0.52 -0.09 0.01 -0.17 0.02 0.00 0.00 0.00 50 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.03 0.02 51 1 0.01 -0.07 0.02 0.00 0.03 -0.01 0.02 -0.20 0.05 52 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 130 131 132 A A A Frequencies -- 2980.0186 2984.5677 3016.2490 Red. masses -- 1.0704 1.0666 1.0832 Frc consts -- 5.6004 5.5980 5.8060 IR Inten -- 71.4741 28.3397 14.6264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 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 17 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 0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.02 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 7 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.01 -0.20 0.03 0.00 0.00 0.00 0.00 0.05 -0.01 31 1 0.01 0.01 -0.04 0.00 0.00 0.00 0.02 0.01 -0.04 32 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 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 0.02 -0.06 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.01 0.00 -0.22 0.93 0.09 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.02 -0.13 0.23 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 45 1 0.00 0.02 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 47 1 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 1 0.02 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.08 0.12 0.11 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.09 -0.91 0.26 0.00 0.00 0.00 0.00 0.02 -0.01 52 1 0.00 0.00 0.03 0.00 0.00 0.00 -0.18 -0.09 0.97 133 134 135 A A A Frequencies -- 3019.1244 3043.8516 3071.8690 Red. masses -- 1.0694 1.0927 1.0910 Frc consts -- 5.7430 5.9650 6.0656 IR Inten -- 56.6338 18.4474 14.2780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 7 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 7 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 0.02 0.03 0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.10 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.10 0.39 32 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.24 -0.28 -0.32 33 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.09 0.03 34 6 0.00 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.03 -0.05 35 6 0.02 -0.07 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 -0.01 0.00 0.01 0.05 -0.07 0.00 0.01 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.05 0.01 0.07 -0.23 -0.04 0.01 -0.02 0.00 43 1 0.01 0.04 -0.07 -0.11 -0.41 0.84 -0.02 -0.07 0.14 44 1 -0.10 -0.07 -0.22 0.00 0.00 0.01 -0.07 -0.04 -0.15 45 1 -0.13 0.93 0.16 -0.01 0.08 0.01 0.00 0.02 0.00 46 1 -0.03 -0.02 -0.06 -0.07 -0.06 -0.18 0.25 0.20 0.61 47 1 -0.02 0.08 0.01 0.01 -0.04 0.00 -0.03 0.10 0.00 48 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 0.03 49 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 136 137 138 A A A Frequencies -- 3073.2574 3080.2548 3093.3569 Red. masses -- 1.0903 1.0877 1.0900 Frc consts -- 6.0672 6.0804 6.1451 IR Inten -- 22.7549 57.3588 37.1285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 7 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 0.01 0.02 0.01 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 -0.07 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 -0.03 -0.05 -0.04 0.00 0.00 0.00 29 6 0.03 0.03 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 30 1 0.02 -0.14 0.01 0.00 0.02 0.00 0.00 0.00 0.00 31 1 -0.33 -0.19 0.77 -0.07 -0.04 0.15 0.01 0.00 -0.02 32 1 0.05 0.05 0.06 0.41 0.48 0.56 -0.03 -0.04 -0.05 33 1 0.00 -0.02 0.01 -0.02 0.08 -0.03 0.00 0.00 0.00 34 6 0.01 0.02 0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 35 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 0.02 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.01 0.00 0.00 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 1 0.01 0.04 -0.08 -0.01 -0.04 0.07 0.00 0.01 -0.01 44 1 0.04 0.03 0.10 -0.06 -0.04 -0.13 -0.07 -0.05 -0.17 45 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.07 -0.01 46 1 -0.16 -0.13 -0.39 0.16 0.13 0.38 -0.05 -0.04 -0.11 47 1 0.02 -0.07 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 48 1 0.00 0.00 -0.01 -0.04 -0.02 0.09 -0.36 -0.19 0.83 49 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.10 0.01 50 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.12 -0.14 -0.17 51 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.09 0.03 52 1 -0.01 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3100.1439 3120.1339 3180.1231 Red. masses -- 1.0897 1.0951 1.0850 Frc consts -- 6.1702 6.2814 6.4647 IR Inten -- 17.4400 50.0922 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 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 17 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.01 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.48 0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.48 -0.23 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 -0.03 0.15 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.15 0.02 24 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.04 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.00 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.02 -0.02 0.01 0.01 0.02 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 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 35 6 0.00 0.00 0.01 -0.03 -0.04 -0.07 0.00 0.00 0.00 36 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 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 -0.01 0.01 0.00 0.00 0.00 44 1 -0.03 -0.02 -0.06 0.35 0.22 0.81 0.00 0.00 0.00 45 1 0.00 -0.02 0.00 -0.03 0.22 0.02 0.00 0.00 0.00 46 1 -0.01 -0.01 -0.03 0.07 0.06 0.18 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 48 1 -0.10 -0.05 0.22 -0.10 -0.05 0.22 0.00 0.00 0.00 49 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 50 1 0.46 0.54 0.63 0.01 0.01 0.01 0.00 0.00 0.00 51 1 -0.02 0.13 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3183.5979 3189.2798 3202.8695 Red. masses -- 1.0888 1.0891 1.0928 Frc consts -- 6.5020 6.5271 6.6052 IR Inten -- 10.5906 13.3484 42.5517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.14 0.16 9 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.02 -0.08 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 -0.13 -0.14 0.00 0.00 0.00 0.00 0.01 0.01 12 1 0.11 -0.23 0.94 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.03 0.00 15 6 0.00 0.00 0.00 -0.06 0.00 -0.02 -0.02 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.02 17 6 0.00 0.00 0.00 -0.03 0.05 0.01 0.02 -0.03 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.15 0.01 -0.05 0.18 -0.01 0.05 20 1 0.00 0.00 0.00 0.34 -0.57 -0.06 -0.19 0.31 0.03 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.32 0.57 0.27 22 1 0.00 0.00 0.00 0.64 -0.04 0.19 0.20 -0.02 0.06 23 1 0.00 0.00 0.00 -0.14 0.23 0.02 -0.25 0.40 0.04 24 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3204.1545 3212.2852 3220.7826 Red. masses -- 1.0884 1.0942 1.0921 Frc consts -- 6.5837 6.6522 6.6748 IR Inten -- 3.0808 16.9941 8.8131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 0.60 0.65 0.01 -0.02 -0.03 0.00 0.00 0.00 9 1 -0.05 0.09 -0.36 0.00 -0.01 0.03 0.00 0.00 0.01 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 -0.04 -0.04 12 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.04 -0.06 -0.01 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.04 0.00 0.01 0.01 0.00 0.00 16 6 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.01 0.00 17 6 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 -0.03 19 1 -0.05 0.00 -0.01 -0.15 0.01 -0.05 0.90 -0.05 0.28 20 1 0.04 -0.07 -0.01 0.05 -0.08 -0.01 0.14 -0.24 -0.02 21 1 -0.08 -0.15 -0.07 -0.13 -0.24 -0.11 -0.05 -0.09 -0.04 22 1 -0.08 0.01 -0.02 -0.44 0.03 -0.13 -0.07 0.00 -0.02 23 1 0.04 -0.07 -0.01 -0.42 0.69 0.08 -0.03 0.05 0.00 24 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3221.9301 3224.3817 3679.9189 Red. masses -- 1.0933 1.0942 1.0639 Frc consts -- 6.6866 6.7025 8.4881 IR Inten -- 5.4055 2.2953 52.3610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.02 -0.06 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.02 -0.01 0.02 -0.08 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 8 1 -0.01 0.04 0.04 -0.07 0.26 0.27 0.00 0.00 0.00 9 1 0.03 -0.05 0.20 0.12 -0.22 0.86 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.19 0.64 0.68 0.04 -0.14 -0.15 0.00 0.00 0.00 12 1 0.02 -0.05 0.18 -0.01 0.01 -0.06 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.05 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 24 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 -0.13 41 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Molecular mass: 388.15537 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 8493.179756 26945.663222 33089.969005 X 0.999919 0.012735 0.000380 Y -0.012738 0.999877 0.009107 Z -0.000264 -0.009111 0.999958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01020 0.00321 0.00262 Rotational constants (GHZ): 0.21249 0.06698 0.05454 Zero-point vibrational energy 1140234.8 (Joules/Mol) 272.52266 (Kcal/Mol) Warning -- explicit consideration of 37 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.62 26.02 41.71 42.47 52.92 (Kelvin) 64.59 81.28 93.25 106.49 113.57 130.93 149.85 209.64 237.01 258.02 288.99 320.93 343.44 372.00 403.69 410.92 447.62 480.05 484.57 536.48 572.52 604.51 605.95 614.71 627.08 665.56 683.04 691.74 732.96 746.27 777.18 838.51 908.16 913.73 920.62 939.35 967.92 1013.20 1024.41 1038.49 1074.40 1088.15 1141.97 1159.34 1197.73 1213.81 1221.64 1237.47 1255.68 1267.88 1272.69 1284.85 1358.16 1385.22 1394.93 1398.62 1416.06 1447.44 1461.20 1465.38 1475.62 1485.65 1487.47 1500.70 1526.37 1528.15 1578.86 1595.03 1599.37 1603.92 1623.16 1639.62 1672.33 1674.50 1691.29 1702.30 1712.60 1718.70 1745.49 1745.82 1750.79 1763.04 1767.53 1788.48 1824.01 1846.79 1854.60 1882.78 1917.74 1922.07 1933.33 1939.45 1955.65 1961.87 1962.46 1979.73 1986.62 2003.45 2015.44 2044.47 2061.36 2064.80 2073.79 2092.63 2100.15 2149.55 2175.96 2181.78 2186.03 2188.58 2201.46 2207.59 2211.55 2215.78 2219.25 2339.29 2360.68 2373.59 2392.06 2656.30 4217.82 4227.01 4254.45 4267.68 4287.58 4294.12 4339.70 4343.84 4379.42 4419.73 4421.73 4431.79 4450.65 4460.41 4489.17 4575.48 4580.48 4588.66 4608.21 4610.06 4621.76 4633.98 4635.63 4639.16 5294.58 Zero-point correction= 0.434293 (Hartree/Particle) Thermal correction to Energy= 0.459286 Thermal correction to Enthalpy= 0.460230 Thermal correction to Gibbs Free Energy= 0.374253 Sum of electronic and zero-point Energies= -1610.196313 Sum of electronic and thermal Energies= -1610.171319 Sum of electronic and thermal Enthalpies= -1610.170375 Sum of electronic and thermal Free Energies= -1610.256352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 288.206 94.876 180.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.761 Rotational 0.889 2.981 37.269 Vibrational 286.429 88.914 99.924 Vibration 1 0.593 1.986 7.394 Vibration 2 0.593 1.986 6.834 Vibration 3 0.593 1.984 5.897 Vibration 4 0.593 1.984 5.862 Vibration 5 0.594 1.982 5.425 Vibration 6 0.595 1.979 5.031 Vibration 7 0.596 1.975 4.576 Vibration 8 0.597 1.971 4.305 Vibration 9 0.599 1.966 4.044 Vibration 10 0.600 1.963 3.917 Vibration 11 0.602 1.956 3.638 Vibration 12 0.605 1.946 3.375 Vibration 13 0.617 1.907 2.728 Vibration 14 0.623 1.886 2.495 Vibration 15 0.629 1.868 2.335 Vibration 16 0.638 1.839 2.125 Vibration 17 0.649 1.806 1.934 Vibration 18 0.657 1.781 1.813 Vibration 19 0.667 1.748 1.672 Vibration 20 0.680 1.710 1.530 Vibration 21 0.683 1.700 1.500 Vibration 22 0.700 1.653 1.356 Vibration 23 0.715 1.608 1.242 Vibration 24 0.717 1.602 1.227 Vibration 25 0.744 1.528 1.068 Vibration 26 0.764 1.475 0.970 Vibration 27 0.783 1.426 0.891 Vibration 28 0.784 1.424 0.888 Vibration 29 0.789 1.411 0.868 Vibration 30 0.796 1.392 0.840 Vibration 31 0.820 1.333 0.759 Vibration 32 0.831 1.306 0.724 Vibration 33 0.837 1.293 0.708 Vibration 34 0.865 1.229 0.635 Vibration 35 0.874 1.209 0.613 Vibration 36 0.895 1.161 0.565 Vibration 37 0.940 1.069 0.480 Q Log10(Q) Ln(Q) Total Bot 0.717572-172 -172.144134 -396.376517 Total V=0 0.413169D+28 27.616128 63.588484 Vib (Bot) 0.766351-188 -188.115572 -433.152112 Vib (Bot) 1 0.151902D+02 1.181564 2.720651 Vib (Bot) 2 0.114530D+02 1.058920 2.438254 Vib (Bot) 3 0.714155D+01 0.853792 1.965930 Vib (Bot) 4 0.701471D+01 0.846010 1.948009 Vib (Bot) 5 0.562705D+01 0.750281 1.727586 Vib (Bot) 6 0.460693D+01 0.663412 1.527562 Vib (Bot) 7 0.365663D+01 0.563081 1.296542 Vib (Bot) 8 0.318435D+01 0.503021 1.158249 Vib (Bot) 9 0.278501D+01 0.444826 1.024250 Vib (Bot) 10 0.260947D+01 0.416552 0.959145 Vib (Bot) 11 0.225890D+01 0.353897 0.814878 Vib (Bot) 12 0.196889D+01 0.294221 0.677468 Vib (Bot) 13 0.139333D+01 0.144054 0.331698 Vib (Bot) 14 0.122544D+01 0.088292 0.203299 Vib (Bot) 15 0.112023D+01 0.049307 0.113533 Vib (Bot) 16 0.992378D+00 -0.003323 -0.007651 Vib (Bot) 17 0.885643D+00 -0.052741 -0.121441 Vib (Bot) 18 0.821933D+00 -0.085163 -0.196096 Vib (Bot) 19 0.751768D+00 -0.123916 -0.285328 Vib (Bot) 20 0.685025D+00 -0.164294 -0.378300 Vib (Bot) 21 0.671169D+00 -0.173168 -0.398734 Vib (Bot) 22 0.607402D+00 -0.216524 -0.498565 Vib (Bot) 23 0.558747D+00 -0.252785 -0.582059 Vib (Bot) 24 0.552452D+00 -0.257705 -0.593389 Vib (Bot) 25 0.487298D+00 -0.312205 -0.718879 Vib (Bot) 26 0.448599D+00 -0.348142 -0.801626 Vib (Bot) 27 0.417869D+00 -0.378960 -0.872587 Vib (Bot) 28 0.416550D+00 -0.380333 -0.875749 Vib (Bot) 29 0.408698D+00 -0.388598 -0.894780 Vib (Bot) 30 0.397942D+00 -0.400180 -0.921449 Vib (Bot) 31 0.366898D+00 -0.435454 -1.002670 Vib (Bot) 32 0.353879D+00 -0.451145 -1.038801 Vib (Bot) 33 0.347625D+00 -0.458889 -1.056630 Vib (Bot) 34 0.319908D+00 -0.494975 -1.139722 Vib (Bot) 35 0.311572D+00 -0.506441 -1.166123 Vib (Bot) 36 0.293260D+00 -0.532747 -1.226696 Vib (Bot) 37 0.260736D+00 -0.583800 -1.344248 Vib (V=0) 0.441255D+12 11.644690 26.812889 Vib (V=0) 1 0.156984D+02 1.195856 2.753561 Vib (V=0) 2 0.119639D+02 1.077874 2.481897 Vib (V=0) 3 0.765903D+01 0.884174 2.035885 Vib (V=0) 4 0.753251D+01 0.876940 2.019228 Vib (V=0) 5 0.614922D+01 0.788820 1.816326 Vib (V=0) 6 0.513398D+01 0.710455 1.635882 Vib (V=0) 7 0.419066D+01 0.622282 1.432857 Vib (V=0) 8 0.372337D+01 0.570936 1.314629 Vib (V=0) 9 0.332953D+01 0.522383 1.202832 Vib (V=0) 10 0.315694D+01 0.499266 1.149602 Vib (V=0) 11 0.281358D+01 0.449259 1.034456 Vib (V=0) 12 0.253138D+01 0.403358 0.928765 Vib (V=0) 13 0.198033D+01 0.296737 0.683263 Vib (V=0) 14 0.182352D+01 0.260910 0.600768 Vib (V=0) 15 0.172675D+01 0.237229 0.546240 Vib (V=0) 16 0.161122D+01 0.207155 0.476993 Vib (V=0) 17 0.151704D+01 0.180996 0.416759 Vib (V=0) 18 0.146207D+01 0.164967 0.379852 Vib (V=0) 19 0.140286D+01 0.147014 0.338513 Vib (V=0) 20 0.134809D+01 0.129719 0.298690 Vib (V=0) 21 0.133694D+01 0.126112 0.290383 Vib (V=0) 22 0.128673D+01 0.109486 0.252101 Vib (V=0) 23 0.124980D+01 0.096840 0.222982 Vib (V=0) 24 0.124512D+01 0.095211 0.219232 Vib (V=0) 25 0.119818D+01 0.078523 0.180806 Vib (V=0) 26 0.117174D+01 0.068833 0.158494 Vib (V=0) 27 0.115162D+01 0.061311 0.141174 Vib (V=0) 28 0.115078D+01 0.060992 0.140439 Vib (V=0) 29 0.114578D+01 0.059102 0.136087 Vib (V=0) 30 0.113903D+01 0.056535 0.130176 Vib (V=0) 31 0.112017D+01 0.049285 0.113483 Vib (V=0) 32 0.111256D+01 0.046324 0.106664 Vib (V=0) 33 0.110897D+01 0.044919 0.103431 Vib (V=0) 34 0.109358D+01 0.038852 0.089460 Vib (V=0) 35 0.108913D+01 0.037081 0.085382 Vib (V=0) 36 0.107966D+01 0.033286 0.076643 Vib (V=0) 37 0.106390D+01 0.026901 0.061941 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300582D+09 8.477964 19.521233 Rotational 0.311512D+08 7.493474 17.254362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000860 0.000002317 -0.000003877 2 6 -0.000000572 -0.000000098 0.000000955 3 6 0.000000622 -0.000001685 0.000000671 4 6 0.000000124 -0.000001472 -0.000004031 5 6 -0.000001679 -0.000000966 0.000006555 6 6 0.000000597 -0.000001997 -0.000003176 7 6 0.000000162 -0.000001452 -0.000000724 8 1 0.000000038 -0.000001724 -0.000000929 9 1 -0.000000107 -0.000002201 -0.000000847 10 17 -0.000000291 -0.000003096 -0.000004269 11 1 -0.000000268 -0.000001381 0.000000026 12 1 0.000000201 -0.000000402 -0.000000734 13 6 0.000001352 0.000002639 -0.000004457 14 6 -0.000000904 -0.000003689 -0.000000672 15 6 0.000003439 0.000001603 0.000001168 16 6 0.000001310 0.000003140 -0.000006177 17 6 0.000000127 -0.000001784 -0.000002284 18 6 0.000004012 0.000002466 0.000003985 19 1 0.000000460 0.000001610 -0.000002232 20 1 0.000001589 0.000001592 -0.000001889 21 1 0.000001285 -0.000000501 -0.000002881 22 1 0.000001176 -0.000000835 -0.000003411 23 1 0.000000881 -0.000000328 -0.000002631 24 7 -0.000000209 -0.000003633 0.000000760 25 6 -0.000001015 -0.000000456 -0.000003038 26 6 -0.000003660 -0.000001131 0.000002131 27 7 0.000004394 0.000003171 0.000003465 28 6 -0.000000701 0.000000122 -0.000003767 29 6 -0.000001878 0.000000639 0.000000338 30 1 0.000000149 -0.000000433 0.000000566 31 1 0.000000424 0.000000721 0.000000321 32 1 -0.000000788 0.000001231 0.000001464 33 1 -0.000000555 0.000002134 0.000000227 34 6 -0.000002574 -0.000001412 -0.000000931 35 6 -0.000000596 -0.000000751 0.000004232 36 8 -0.000002989 -0.000003010 -0.000002138 37 6 0.000002194 0.000005307 0.000006050 38 6 0.000012173 0.000007827 0.000000878 39 8 -0.000009976 0.000001299 0.000003310 40 1 -0.000000442 0.000000659 0.000003379 41 8 -0.000007031 -0.000006251 0.000004320 42 1 -0.000003268 -0.000001289 0.000001335 43 1 0.000000465 0.000001207 0.000003879 44 1 -0.000001148 0.000002258 0.000002052 45 1 -0.000000382 -0.000000276 0.000001120 46 1 -0.000000569 0.000001371 0.000003665 47 1 0.000000946 0.000001072 -0.000000213 48 1 0.000000379 -0.000002055 0.000000371 49 1 0.000000497 0.000000306 0.000000765 50 1 0.000000721 -0.000000664 0.000000035 51 1 0.000000392 0.000000579 -0.000000628 52 1 0.000000633 -0.000000296 -0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012173 RMS 0.000002657 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009093 RMS 0.000001655 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 --- 0.00049 0.00192 0.00241 0.00264 0.00354 Eigenvalues --- 0.00596 0.00642 0.00757 0.00799 0.00872 Eigenvalues --- 0.01221 0.01386 0.01625 0.01684 0.01735 Eigenvalues --- 0.01769 0.01789 0.01847 0.01998 0.02186 Eigenvalues --- 0.02279 0.02352 0.02376 0.02445 0.02474 Eigenvalues --- 0.02514 0.02533 0.02698 0.02725 0.02765 Eigenvalues --- 0.02778 0.02839 0.02952 0.04203 0.04540 Eigenvalues --- 0.04593 0.04603 0.04680 0.04712 0.04821 Eigenvalues --- 0.04964 0.05055 0.05421 0.05934 0.06211 Eigenvalues --- 0.06300 0.06430 0.06680 0.06839 0.06998 Eigenvalues --- 0.07343 0.07808 0.08351 0.08405 0.08808 Eigenvalues --- 0.09276 0.09384 0.09597 0.10345 0.11002 Eigenvalues --- 0.11075 0.11334 0.11502 0.11616 0.12024 Eigenvalues --- 0.12053 0.12129 0.12161 0.12502 0.12936 Eigenvalues --- 0.12981 0.13953 0.14358 0.15001 0.15473 Eigenvalues --- 0.16061 0.16552 0.17918 0.18119 0.18328 Eigenvalues --- 0.18791 0.18932 0.19331 0.19544 0.19570 Eigenvalues --- 0.19646 0.19742 0.20410 0.21465 0.22145 Eigenvalues --- 0.22466 0.22558 0.23584 0.24833 0.25100 Eigenvalues --- 0.25468 0.25650 0.26012 0.27157 0.27519 Eigenvalues --- 0.28535 0.28608 0.29241 0.29691 0.29967 Eigenvalues --- 0.30501 0.30903 0.31169 0.31497 0.31810 Eigenvalues --- 0.32188 0.32201 0.32456 0.32774 0.32864 Eigenvalues --- 0.33128 0.33395 0.33629 0.34027 0.34151 Eigenvalues --- 0.34226 0.34439 0.34975 0.35175 0.35835 Eigenvalues --- 0.35872 0.35908 0.36117 0.36180 0.36509 Eigenvalues --- 0.36600 0.36675 0.36728 0.36893 0.37564 Eigenvalues --- 0.38513 0.41767 0.42035 0.42041 0.42242 Eigenvalues --- 0.42413 0.42802 0.46931 0.47122 0.47236 Eigenvalues --- 0.47373 0.49463 0.51123 0.51261 0.89159 Angle between quadratic step and forces= 78.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055455 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89637 0.00000 0.00000 0.00001 0.00001 2.89638 R2 2.90191 0.00000 0.00000 -0.00001 -0.00001 2.90191 R3 2.79259 0.00000 0.00000 -0.00002 -0.00002 2.79257 R4 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 R5 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R6 2.65253 0.00000 0.00000 0.00000 0.00000 2.65252 R7 2.63747 0.00000 0.00000 0.00000 0.00000 2.63747 R8 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R9 2.63133 0.00000 0.00000 0.00001 0.00001 2.63134 R10 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R11 2.63524 0.00000 0.00000 0.00000 0.00000 2.63524 R12 3.32536 0.00000 0.00000 -0.00002 -0.00002 3.32534 R13 2.63434 0.00000 0.00000 0.00000 0.00000 2.63434 R14 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R15 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R16 2.64922 0.00000 0.00000 0.00001 0.00001 2.64923 R17 2.64913 0.00000 0.00000 -0.00001 -0.00001 2.64912 R18 2.63818 0.00000 0.00000 -0.00001 -0.00001 2.63818 R19 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R20 2.63622 0.00000 0.00000 0.00001 0.00001 2.63624 R21 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R22 2.63749 0.00000 0.00000 -0.00001 -0.00001 2.63748 R23 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R24 2.63657 0.00000 0.00000 0.00001 0.00001 2.63658 R25 2.05445 0.00000 0.00000 0.00000 0.00000 2.05444 R26 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R27 2.76499 0.00000 0.00000 0.00000 0.00000 2.76499 R28 2.76194 0.00000 0.00000 -0.00001 -0.00001 2.76193 R29 2.88875 0.00000 0.00000 0.00000 0.00000 2.88875 R30 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R31 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 R32 2.76759 0.00000 0.00000 0.00002 0.00002 2.76762 R33 2.06916 0.00000 0.00000 -0.00001 -0.00001 2.06915 R34 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 R35 2.76493 0.00000 0.00000 0.00001 0.00001 2.76494 R36 2.76208 0.00000 0.00000 -0.00001 -0.00001 2.76207 R37 2.88879 0.00000 0.00000 0.00000 0.00000 2.88878 R38 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 R39 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 R40 2.08816 0.00000 0.00000 0.00000 0.00000 2.08817 R41 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 R42 2.90147 0.00000 0.00000 0.00000 0.00000 2.90146 R43 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 R44 2.09056 0.00000 0.00000 0.00001 0.00001 2.09057 R45 2.68823 0.00000 0.00000 0.00002 0.00002 2.68826 R46 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R47 2.08038 0.00000 0.00000 -0.00001 -0.00001 2.08037 R48 2.65347 0.00000 0.00000 0.00003 0.00003 2.65350 R49 2.87241 0.00000 0.00000 -0.00001 -0.00001 2.87241 R50 2.08693 0.00000 0.00000 0.00001 0.00001 2.08693 R51 2.07763 0.00000 0.00000 -0.00002 -0.00002 2.07761 R52 2.54337 0.00001 0.00000 0.00004 0.00004 2.54341 R53 2.28950 -0.00001 0.00000 -0.00002 -0.00002 2.28948 R54 1.84511 0.00000 0.00000 0.00000 0.00000 1.84510 A1 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A2 1.98596 0.00000 0.00000 0.00001 0.00001 1.98597 A3 1.84982 0.00000 0.00000 0.00001 0.00001 1.84983 A4 1.94385 -0.00001 0.00000 -0.00002 -0.00002 1.94383 A5 1.84856 0.00000 0.00000 -0.00001 -0.00001 1.84855 A6 1.81735 0.00000 0.00000 0.00000 0.00000 1.81735 A7 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A8 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A9 2.05593 0.00000 0.00000 0.00000 0.00000 2.05592 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.08540 0.00000 0.00000 0.00000 0.00000 2.08540 A12 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A13 2.07606 0.00000 0.00000 0.00001 0.00001 2.07606 A14 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A15 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 A16 2.10979 0.00000 0.00000 -0.00001 -0.00001 2.10978 A17 2.08737 0.00000 0.00000 0.00000 0.00000 2.08738 A18 2.08600 0.00000 0.00000 0.00001 0.00001 2.08601 A19 2.08095 0.00000 0.00000 0.00001 0.00001 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File lengths (MBytes): RWF= 1298 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 18:32:25 2019.