Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71137/Gau-621.inp -scrdir=/home/scan-user-1/run/71137/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 622. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 4-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3780109.cx1b/rwf --------------------------- # b3lyp/6-31g(d,p) opt freq --------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- Freq Optimisation for Literature Compound 1. -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.6307 3.93612 -0.31728 C 0.33767 3.31477 0.9025 C 0.71077 1.97501 1.05042 C 1.33333 1.27289 0.01384 C 1.64238 1.89814 -1.20832 C 1.27361 3.24285 -1.34131 N 1.66476 -0.10938 0.23186 O 3.95685 0.14546 0.57326 C 2.96004 -0.53762 0.44063 N 2.93232 -1.94889 0.49786 C 1.66876 -2.43808 0.32077 C 2.37089 1.18208 -2.31784 C -0.36549 4.05711 2.01372 C 4.10569 -2.76376 0.77373 O 1.31147 -3.59873 0.374 C 0.76034 -1.22534 0.02168 O 0.36515 -1.3155 -1.37746 C -0.57044 -1.22751 0.77993 N -1.01975 -1.1016 -1.50708 C -1.56085 -1.03376 -0.34157 C -3.83736 -0.59971 -1.28238 C -3.00225 -0.80813 -0.16842 C -3.56773 -0.80157 1.11664 C -4.93672 -0.5918 1.28567 C -5.7565 -0.38603 0.17599 C -5.20102 -0.39145 -1.10843 H 0.36225 4.97888 -0.46576 H 0.53654 1.46816 1.99491 H 1.50108 3.75685 -2.27118 H 1.89445 0.22784 -2.55533 H 2.39306 1.79565 -3.22161 H 3.40665 0.97097 -2.02838 H -0.05159 5.10441 2.05356 H -1.45255 4.05017 1.86728 H -0.16401 3.60329 2.988 H 4.95561 -2.09081 0.87914 H 3.96388 -3.33015 1.69712 H 4.28279 -3.45861 -0.05008 H -0.62269 -0.4477 1.54025 H -0.72573 -2.19679 1.26536 H -3.40463 -0.60161 -2.27677 H -2.94282 -0.96354 1.98887 H -5.36 -0.59008 2.28534 H -6.82159 -0.22189 0.30797 H -5.83458 -0.23111 -1.97542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3999 estimate D2E/DX2 ! ! R2 R(1,6) 1.3938 estimate D2E/DX2 ! ! R3 R(1,27) 1.087 estimate D2E/DX2 ! ! R4 R(2,3) 1.3986 estimate D2E/DX2 ! ! R5 R(2,13) 1.5101 estimate D2E/DX2 ! ! R6 R(3,4) 1.3982 estimate D2E/DX2 ! ! R7 R(3,28) 1.086 estimate D2E/DX2 ! ! R8 R(4,5) 1.4072 estimate D2E/DX2 ! ! R9 R(4,7) 1.4381 estimate D2E/DX2 ! ! R10 R(5,6) 1.4007 estimate D2E/DX2 ! ! R11 R(5,12) 1.5081 estimate D2E/DX2 ! ! R12 R(6,29) 1.0865 estimate D2E/DX2 ! ! R13 R(7,9) 1.3801 estimate D2E/DX2 ! ! R14 R(7,16) 1.4517 estimate D2E/DX2 ! ! R15 R(8,9) 1.2157 estimate D2E/DX2 ! ! R16 R(9,10) 1.4127 estimate D2E/DX2 ! ! R17 R(10,11) 1.3665 estimate D2E/DX2 ! ! R18 R(10,14) 1.455 estimate D2E/DX2 ! ! R19 R(11,15) 1.2156 estimate D2E/DX2 ! ! R20 R(11,16) 1.5445 estimate D2E/DX2 ! ! R21 R(12,30) 1.0927 estimate D2E/DX2 ! ! R22 R(12,31) 1.0926 estimate D2E/DX2 ! ! R23 R(12,32) 1.096 estimate D2E/DX2 ! ! R24 R(13,33) 1.0941 estimate D2E/DX2 ! ! R25 R(13,34) 1.0969 estimate D2E/DX2 ! ! R26 R(13,35) 1.0935 estimate D2E/DX2 ! ! R27 R(14,36) 1.0892 estimate D2E/DX2 ! ! R28 R(14,37) 1.0925 estimate D2E/DX2 ! ! R29 R(14,38) 1.0922 estimate D2E/DX2 ! ! R30 R(16,17) 1.4567 estimate D2E/DX2 ! ! R31 R(16,18) 1.5316 estimate D2E/DX2 ! ! R32 R(17,19) 1.4073 estimate D2E/DX2 ! ! R33 R(18,20) 1.5087 estimate D2E/DX2 ! ! R34 R(18,39) 1.0904 estimate D2E/DX2 ! ! R35 R(18,40) 1.0951 estimate D2E/DX2 ! ! R36 R(19,20) 1.2868 estimate D2E/DX2 ! ! R37 R(20,22) 1.4692 estimate D2E/DX2 ! ! R38 R(21,22) 1.4077 estimate D2E/DX2 ! ! R39 R(21,26) 1.3904 estimate D2E/DX2 ! ! R40 R(21,41) 1.0845 estimate D2E/DX2 ! ! R41 R(22,23) 1.404 estimate D2E/DX2 ! ! R42 R(23,24) 1.3952 estimate D2E/DX2 ! ! R43 R(23,42) 1.0851 estimate D2E/DX2 ! ! R44 R(24,25) 1.3949 estimate D2E/DX2 ! ! R45 R(24,43) 1.0856 estimate D2E/DX2 ! ! R46 R(25,26) 1.3994 estimate D2E/DX2 ! ! R47 R(25,44) 1.0857 estimate D2E/DX2 ! ! R48 R(26,45) 1.0857 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.0616 estimate D2E/DX2 ! ! A2 A(2,1,27) 119.5462 estimate D2E/DX2 ! ! A3 A(6,1,27) 119.3891 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.4833 estimate D2E/DX2 ! ! A5 A(1,2,13) 121.3626 estimate D2E/DX2 ! ! A6 A(3,2,13) 121.152 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.4258 estimate D2E/DX2 ! ! A8 A(2,3,28) 119.7543 estimate D2E/DX2 ! ! A9 A(4,3,28) 118.8061 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.235 estimate D2E/DX2 ! ! A11 A(3,4,7) 118.2214 estimate D2E/DX2 ! ! A12 A(5,4,7) 120.5408 estimate D2E/DX2 ! ! A13 A(4,5,6) 116.822 estimate D2E/DX2 ! ! A14 A(4,5,12) 122.282 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8731 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.9517 estimate D2E/DX2 ! ! A17 A(1,6,29) 119.3435 estimate D2E/DX2 ! ! A18 A(5,6,29) 118.7044 estimate D2E/DX2 ! ! A19 A(4,7,9) 122.5126 estimate D2E/DX2 ! ! A20 A(4,7,16) 124.9845 estimate D2E/DX2 ! ! A21 A(9,7,16) 111.5969 estimate D2E/DX2 ! ! A22 A(7,9,8) 127.7141 estimate D2E/DX2 ! ! A23 A(7,9,10) 107.319 estimate D2E/DX2 ! ! A24 A(8,9,10) 124.9598 estimate D2E/DX2 ! ! A25 A(9,10,11) 111.748 estimate D2E/DX2 ! ! A26 A(9,10,14) 123.4597 estimate D2E/DX2 ! ! A27 A(11,10,14) 124.7362 estimate D2E/DX2 ! ! A28 A(10,11,15) 127.4409 estimate D2E/DX2 ! ! A29 A(10,11,16) 106.7307 estimate D2E/DX2 ! ! A30 A(15,11,16) 125.8262 estimate D2E/DX2 ! ! A31 A(5,12,30) 111.3398 estimate D2E/DX2 ! ! A32 A(5,12,31) 110.5924 estimate D2E/DX2 ! ! A33 A(5,12,32) 110.7118 estimate D2E/DX2 ! ! A34 A(30,12,31) 108.6317 estimate D2E/DX2 ! ! A35 A(30,12,32) 107.5333 estimate D2E/DX2 ! ! A36 A(31,12,32) 107.9066 estimate D2E/DX2 ! ! A37 A(2,13,33) 111.3327 estimate D2E/DX2 ! ! A38 A(2,13,34) 111.1074 estimate D2E/DX2 ! ! A39 A(2,13,35) 111.4584 estimate D2E/DX2 ! ! A40 A(33,13,34) 107.1733 estimate D2E/DX2 ! ! A41 A(33,13,35) 108.1778 estimate D2E/DX2 ! ! A42 A(34,13,35) 107.3921 estimate D2E/DX2 ! ! A43 A(10,14,36) 107.5549 estimate D2E/DX2 ! ! A44 A(10,14,37) 110.2382 estimate D2E/DX2 ! ! A45 A(10,14,38) 110.1249 estimate D2E/DX2 ! ! A46 A(36,14,37) 109.8654 estimate D2E/DX2 ! ! A47 A(36,14,38) 109.8493 estimate D2E/DX2 ! ! A48 A(37,14,38) 109.1924 estimate D2E/DX2 ! ! A49 A(7,16,11) 102.0715 estimate D2E/DX2 ! ! A50 A(7,16,17) 110.8335 estimate D2E/DX2 ! ! A51 A(7,16,18) 118.0805 estimate D2E/DX2 ! ! A52 A(11,16,17) 107.2759 estimate D2E/DX2 ! ! A53 A(11,16,18) 114.4599 estimate D2E/DX2 ! ! A54 A(17,16,18) 103.8688 estimate D2E/DX2 ! ! A55 A(16,17,19) 110.2451 estimate D2E/DX2 ! ! A56 A(16,18,20) 101.6652 estimate D2E/DX2 ! ! A57 A(16,18,39) 112.6948 estimate D2E/DX2 ! ! A58 A(16,18,40) 110.1154 estimate D2E/DX2 ! ! A59 A(20,18,39) 113.2678 estimate D2E/DX2 ! ! A60 A(20,18,40) 110.492 estimate D2E/DX2 ! ! A61 A(39,18,40) 108.4889 estimate D2E/DX2 ! ! A62 A(17,19,20) 109.7796 estimate D2E/DX2 ! ! A63 A(18,20,19) 112.9837 estimate D2E/DX2 ! ! A64 A(18,20,22) 125.1811 estimate D2E/DX2 ! ! A65 A(19,20,22) 121.8298 estimate D2E/DX2 ! ! A66 A(22,21,26) 120.3312 estimate D2E/DX2 ! ! A67 A(22,21,41) 119.2489 estimate D2E/DX2 ! ! A68 A(26,21,41) 120.4197 estimate D2E/DX2 ! ! A69 A(20,22,21) 120.7627 estimate D2E/DX2 ! ! A70 A(20,22,23) 120.2475 estimate D2E/DX2 ! ! A71 A(21,22,23) 118.9895 estimate D2E/DX2 ! ! A72 A(22,23,24) 120.4496 estimate D2E/DX2 ! ! A73 A(22,23,42) 120.203 estimate D2E/DX2 ! ! A74 A(24,23,42) 119.3471 estimate D2E/DX2 ! ! A75 A(23,24,25) 120.161 estimate D2E/DX2 ! ! A76 A(23,24,43) 119.6283 estimate D2E/DX2 ! ! A77 A(25,24,43) 120.2107 estimate D2E/DX2 ! ! A78 A(24,25,26) 119.7561 estimate D2E/DX2 ! ! A79 A(24,25,44) 120.1404 estimate D2E/DX2 ! ! A80 A(26,25,44) 120.1035 estimate D2E/DX2 ! ! A81 A(21,26,25) 120.3125 estimate D2E/DX2 ! ! A82 A(21,26,45) 119.6393 estimate D2E/DX2 ! ! A83 A(25,26,45) 120.0481 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1817 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.6549 estimate D2E/DX2 ! ! D3 D(27,1,2,3) -179.5459 estimate D2E/DX2 ! ! D4 D(27,1,2,13) 0.9809 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.7036 estimate D2E/DX2 ! ! D6 D(2,1,6,29) -179.0738 estimate D2E/DX2 ! ! D7 D(27,1,6,5) -179.9312 estimate D2E/DX2 ! ! D8 D(27,1,6,29) 0.2913 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.0245 estimate D2E/DX2 ! ! D10 D(1,2,3,28) 177.606 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 178.4498 estimate D2E/DX2 ! ! D12 D(13,2,3,28) -2.9196 estimate D2E/DX2 ! ! D13 D(1,2,13,33) -36.1157 estimate D2E/DX2 ! ! D14 D(1,2,13,34) 83.26 estimate D2E/DX2 ! ! D15 D(1,2,13,35) -157.0042 estimate D2E/DX2 ! ! D16 D(3,2,13,33) 144.4305 estimate D2E/DX2 ! ! D17 D(3,2,13,34) -96.1939 estimate D2E/DX2 ! ! D18 D(3,2,13,35) 23.5419 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 1.7544 estimate D2E/DX2 ! ! D20 D(2,3,4,7) -178.8496 estimate D2E/DX2 ! ! D21 D(28,3,4,5) -176.8888 estimate D2E/DX2 ! ! D22 D(28,3,4,7) 2.5072 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -1.191 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 177.0809 estimate D2E/DX2 ! ! D25 D(7,4,5,6) 179.427 estimate D2E/DX2 ! ! D26 D(7,4,5,12) -2.3012 estimate D2E/DX2 ! ! D27 D(3,4,7,9) -106.2062 estimate D2E/DX2 ! ! D28 D(3,4,7,16) 85.6165 estimate D2E/DX2 ! ! D29 D(5,4,7,9) 73.1941 estimate D2E/DX2 ! ! D30 D(5,4,7,16) -94.9832 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.0139 estimate D2E/DX2 ! ! D32 D(4,5,6,29) 179.7649 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -178.3117 estimate D2E/DX2 ! ! D34 D(12,5,6,29) 1.4671 estimate D2E/DX2 ! ! D35 D(4,5,12,30) 51.5767 estimate D2E/DX2 ! ! D36 D(4,5,12,31) 172.4541 estimate D2E/DX2 ! ! D37 D(4,5,12,32) -67.9943 estimate D2E/DX2 ! ! D38 D(6,5,12,30) -130.2201 estimate D2E/DX2 ! ! D39 D(6,5,12,31) -9.3428 estimate D2E/DX2 ! ! D40 D(6,5,12,32) 110.2089 estimate D2E/DX2 ! ! D41 D(4,7,9,8) 6.0518 estimate D2E/DX2 ! ! D42 D(4,7,9,10) -174.8873 estimate D2E/DX2 ! ! D43 D(16,7,9,8) 175.6507 estimate D2E/DX2 ! ! D44 D(16,7,9,10) -5.2884 estimate D2E/DX2 ! ! D45 D(4,7,16,11) 176.5587 estimate D2E/DX2 ! ! D46 D(4,7,16,17) 62.5851 estimate D2E/DX2 ! ! D47 D(4,7,16,18) -56.9993 estimate D2E/DX2 ! ! D48 D(9,7,16,11) 7.2675 estimate D2E/DX2 ! ! D49 D(9,7,16,17) -106.706 estimate D2E/DX2 ! ! D50 D(9,7,16,18) 133.7095 estimate D2E/DX2 ! ! D51 D(7,9,10,11) 0.572 estimate D2E/DX2 ! ! D52 D(7,9,10,14) -176.8161 estimate D2E/DX2 ! ! D53 D(8,9,10,11) 179.6655 estimate D2E/DX2 ! ! D54 D(8,9,10,14) 2.2774 estimate D2E/DX2 ! ! D55 D(9,10,11,15) -176.5593 estimate D2E/DX2 ! ! D56 D(9,10,11,16) 3.9607 estimate D2E/DX2 ! ! D57 D(14,10,11,15) 0.7891 estimate D2E/DX2 ! ! D58 D(14,10,11,16) -178.6909 estimate D2E/DX2 ! ! D59 D(9,10,14,36) -2.0597 estimate D2E/DX2 ! ! D60 D(9,10,14,37) 117.7087 estimate D2E/DX2 ! ! D61 D(9,10,14,38) -121.7436 estimate D2E/DX2 ! ! D62 D(11,10,14,36) -179.1073 estimate D2E/DX2 ! ! D63 D(11,10,14,37) -59.3389 estimate D2E/DX2 ! ! D64 D(11,10,14,38) 61.2088 estimate D2E/DX2 ! ! D65 D(10,11,16,7) -6.627 estimate D2E/DX2 ! ! D66 D(10,11,16,17) 109.9494 estimate D2E/DX2 ! ! D67 D(10,11,16,18) -135.3898 estimate D2E/DX2 ! ! D68 D(15,11,16,7) 173.8822 estimate D2E/DX2 ! ! D69 D(15,11,16,17) -69.5414 estimate D2E/DX2 ! ! D70 D(15,11,16,18) 45.1194 estimate D2E/DX2 ! ! D71 D(7,16,17,19) -116.1531 estimate D2E/DX2 ! ! D72 D(11,16,17,19) 133.1955 estimate D2E/DX2 ! ! D73 D(18,16,17,19) 11.6331 estimate D2E/DX2 ! ! D74 D(7,16,18,20) 111.9296 estimate D2E/DX2 ! ! D75 D(7,16,18,39) -9.6413 estimate D2E/DX2 ! ! D76 D(7,16,18,40) -130.9221 estimate D2E/DX2 ! ! D77 D(11,16,18,20) -127.8658 estimate D2E/DX2 ! ! D78 D(11,16,18,39) 110.5634 estimate D2E/DX2 ! ! D79 D(11,16,18,40) -10.7174 estimate D2E/DX2 ! ! D80 D(17,16,18,20) -11.2272 estimate D2E/DX2 ! ! D81 D(17,16,18,39) -132.7981 estimate D2E/DX2 ! ! D82 D(17,16,18,40) 105.9211 estimate D2E/DX2 ! ! D83 D(16,17,19,20) -7.013 estimate D2E/DX2 ! ! D84 D(16,18,20,19) 8.0847 estimate D2E/DX2 ! ! D85 D(16,18,20,22) -172.7499 estimate D2E/DX2 ! ! D86 D(39,18,20,19) 129.257 estimate D2E/DX2 ! ! D87 D(39,18,20,22) -51.5776 estimate D2E/DX2 ! ! D88 D(40,18,20,19) -108.7903 estimate D2E/DX2 ! ! D89 D(40,18,20,22) 70.3751 estimate D2E/DX2 ! ! D90 D(17,19,20,18) -1.1199 estimate D2E/DX2 ! ! D91 D(17,19,20,22) 179.683 estimate D2E/DX2 ! ! D92 D(18,20,22,21) 178.139 estimate D2E/DX2 ! ! D93 D(18,20,22,23) -2.0502 estimate D2E/DX2 ! ! D94 D(19,20,22,21) -2.7653 estimate D2E/DX2 ! ! D95 D(19,20,22,23) 177.0455 estimate D2E/DX2 ! ! D96 D(26,21,22,20) 179.786 estimate D2E/DX2 ! ! D97 D(26,21,22,23) -0.0272 estimate D2E/DX2 ! ! D98 D(41,21,22,20) -0.3295 estimate D2E/DX2 ! ! D99 D(41,21,22,23) 179.8574 estimate D2E/DX2 ! ! D100 D(22,21,26,25) 0.0473 estimate D2E/DX2 ! ! D101 D(22,21,26,45) 179.9544 estimate D2E/DX2 ! ! D102 D(41,21,26,25) -179.8359 estimate D2E/DX2 ! ! D103 D(41,21,26,45) 0.0712 estimate D2E/DX2 ! ! D104 D(20,22,23,24) -179.8025 estimate D2E/DX2 ! ! D105 D(20,22,23,42) -0.0221 estimate D2E/DX2 ! ! D106 D(21,22,23,24) 0.0116 estimate D2E/DX2 ! ! D107 D(21,22,23,42) 179.792 estimate D2E/DX2 ! ! D108 D(22,23,24,25) -0.0162 estimate D2E/DX2 ! ! D109 D(22,23,24,43) 179.958 estimate D2E/DX2 ! ! D110 D(42,23,24,25) -179.7985 estimate D2E/DX2 ! ! D111 D(42,23,24,43) 0.1758 estimate D2E/DX2 ! ! D112 D(23,24,25,26) 0.0358 estimate D2E/DX2 ! ! D113 D(23,24,25,44) -179.9419 estimate D2E/DX2 ! ! D114 D(43,24,25,26) -179.9382 estimate D2E/DX2 ! ! D115 D(43,24,25,44) 0.084 estimate D2E/DX2 ! ! D116 D(24,25,26,21) -0.0515 estimate D2E/DX2 ! ! D117 D(24,25,26,45) -179.9582 estimate D2E/DX2 ! ! D118 D(44,25,26,21) 179.9263 estimate D2E/DX2 ! ! D119 D(44,25,26,45) 0.0196 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 260 maximum allowed number of steps= 270. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630697 3.936116 -0.317275 2 6 0 0.337666 3.314768 0.902502 3 6 0 0.710767 1.975006 1.050425 4 6 0 1.333329 1.272886 0.013835 5 6 0 1.642375 1.898135 -1.208320 6 6 0 1.273608 3.242850 -1.341314 7 7 0 1.664756 -0.109382 0.231859 8 8 0 3.956848 0.145463 0.573261 9 6 0 2.960035 -0.537620 0.440632 10 7 0 2.932318 -1.948888 0.497859 11 6 0 1.668764 -2.438076 0.320773 12 6 0 2.370891 1.182084 -2.317842 13 6 0 -0.365488 4.057112 2.013717 14 6 0 4.105694 -2.763756 0.773730 15 8 0 1.311470 -3.598727 0.373995 16 6 0 0.760340 -1.225339 0.021682 17 8 0 0.365149 -1.315497 -1.377462 18 6 0 -0.570435 -1.227514 0.779932 19 7 0 -1.019748 -1.101596 -1.507081 20 6 0 -1.560854 -1.033761 -0.341566 21 6 0 -3.837362 -0.599706 -1.282375 22 6 0 -3.002250 -0.808134 -0.168417 23 6 0 -3.567730 -0.801571 1.116638 24 6 0 -4.936717 -0.591798 1.285674 25 6 0 -5.756498 -0.386033 0.175985 26 6 0 -5.201019 -0.391448 -1.108429 27 1 0 0.362246 4.978883 -0.465755 28 1 0 0.536536 1.468163 1.994910 29 1 0 1.501083 3.756848 -2.271176 30 1 0 1.894445 0.227844 -2.555328 31 1 0 2.393059 1.795650 -3.221607 32 1 0 3.406651 0.970973 -2.028383 33 1 0 -0.051586 5.104410 2.053555 34 1 0 -1.452553 4.050169 1.867282 35 1 0 -0.164012 3.603293 2.988000 36 1 0 4.955612 -2.090805 0.879136 37 1 0 3.963876 -3.330146 1.697121 38 1 0 4.282790 -3.458609 -0.050078 39 1 0 -0.622685 -0.447701 1.540245 40 1 0 -0.725729 -2.196787 1.265355 41 1 0 -3.404628 -0.601611 -2.276773 42 1 0 -2.942823 -0.963543 1.988870 43 1 0 -5.359995 -0.590076 2.285340 44 1 0 -6.821586 -0.221892 0.307970 45 1 0 -5.834578 -0.231111 -1.975419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399927 0.000000 3 C 2.392272 1.398588 0.000000 4 C 2.774188 2.439335 1.398240 0.000000 5 C 2.443526 2.857391 2.444531 1.407163 0.000000 6 C 1.393775 2.432256 2.764893 2.391810 1.400691 7 N 4.211518 3.733059 2.434095 1.438069 2.470777 8 O 5.121073 4.821968 3.756588 2.909792 3.406270 9 C 5.100446 4.683058 3.427002 2.471085 3.223069 10 N 6.371434 5.882349 4.542858 3.629170 4.401657 11 C 6.489608 5.933418 4.574434 3.738712 4.597994 12 C 3.822988 4.364970 3.837963 2.553722 1.508146 13 C 2.537824 1.510066 2.534052 3.825888 4.367404 14 C 7.625889 7.152837 5.835919 4.955595 5.632911 15 O 7.597050 7.001716 5.646672 4.884957 5.729634 16 C 5.174197 4.644036 3.361990 2.563105 3.470876 17 O 5.364136 5.161235 4.103839 3.093995 3.462275 18 C 5.413839 4.633789 3.459881 3.234690 4.315015 19 N 5.433061 5.210848 4.359014 3.672645 4.021759 20 C 5.431681 4.905282 4.018778 3.717960 4.428087 21 C 6.439616 6.125982 5.723336 5.650027 6.022642 22 C 5.977321 5.412968 4.797701 4.812599 5.475202 23 C 6.490653 5.678223 5.100912 5.435064 6.311817 24 C 7.353064 6.574739 6.207890 6.663940 7.463526 25 C 7.727906 7.166770 6.940077 7.283128 7.866196 26 C 7.304974 6.961100 6.723836 6.835729 7.216939 27 H 1.086957 2.154532 3.382831 3.861013 3.417768 28 H 3.383173 2.154728 1.085955 2.144218 3.415910 29 H 2.146494 3.408989 3.851311 3.379273 2.145796 30 H 4.511898 4.889708 4.177933 2.829764 2.160519 31 H 4.015303 4.851869 4.594838 3.444473 2.151129 32 H 4.407480 4.847900 4.213660 2.925828 2.155180 33 H 2.729699 2.163159 3.373518 4.556207 4.877451 34 H 3.020799 2.162521 3.107010 4.348529 4.865096 35 H 3.415725 2.164308 2.677826 4.064294 4.876443 36 H 7.513991 7.109584 5.880380 5.018376 5.589871 37 H 8.244176 7.611550 6.256642 5.562475 6.416064 38 H 8.251735 7.896205 6.595046 5.575881 6.083422 39 H 4.923332 3.935119 2.808474 3.019327 4.264745 40 H 6.477431 5.624919 4.417417 4.224293 5.338106 41 H 6.380787 6.280970 5.886058 5.586489 5.732588 42 H 6.488067 5.499613 4.781681 5.214197 6.279750 43 H 7.946597 7.044387 6.705133 7.309648 8.211580 44 H 8.556663 8.007267 7.881240 8.295994 8.856200 45 H 7.868609 7.678039 7.540837 7.589337 7.811975 6 7 8 9 10 6 C 0.000000 7 N 3.723618 0.000000 8 O 4.523183 2.331349 0.000000 9 C 4.506808 1.380117 1.215660 0.000000 10 N 5.752219 2.249723 2.332735 1.412700 0.000000 11 C 5.932251 2.330394 3.460311 2.300756 1.366467 12 C 2.530690 2.944059 3.456634 3.303582 4.248101 13 C 3.821765 4.965539 6.004873 5.886023 7.017506 14 C 6.969465 3.646574 2.919914 2.525702 1.454966 15 O 7.053431 3.510063 4.588757 3.477439 2.316130 16 C 4.699565 1.451724 3.521505 2.342463 2.338323 17 O 4.648132 2.394495 4.340510 3.262513 3.241662 18 C 5.280562 2.558648 4.735406 3.613211 3.587370 19 N 4.915401 3.348875 5.536198 4.466579 4.511819 20 C 5.227148 3.404094 5.715987 4.614805 4.661618 21 C 6.394586 5.727707 8.046637 7.012647 7.128681 22 C 6.005757 4.735971 7.063178 5.999413 6.079831 23 C 6.770334 5.351716 7.603381 6.567981 6.629468 24 C 7.757173 6.702440 8.952462 7.942023 8.023968 25 C 8.055643 7.426619 9.735985 8.721867 8.834118 26 C 7.428536 7.001057 9.326461 8.308054 8.435458 27 H 2.147323 5.298456 6.112501 6.164564 7.451700 28 H 3.850088 2.621045 3.933085 3.508888 4.433641 29 H 1.086546 4.608656 5.211881 5.284401 6.501647 30 H 3.309007 2.816894 3.748114 3.270656 3.890667 31 H 2.623559 4.010736 4.423751 4.379224 5.305355 32 H 3.191138 3.051239 2.784373 2.927687 3.890049 33 H 4.092271 5.783427 6.545989 6.595747 7.814914 34 H 4.287051 5.449228 6.795796 6.523348 7.555865 35 H 4.575984 4.972390 5.896528 5.778920 6.827501 36 H 6.850944 3.895477 2.468194 2.566515 2.063790 37 H 7.724889 4.219747 3.652803 3.222524 2.100051 38 H 7.458688 4.260389 3.672074 3.243864 2.098396 39 H 5.051681 2.656825 4.717947 3.748749 3.997271 40 H 6.354661 3.337633 5.281255 4.125271 3.745906 41 H 6.127059 5.677515 7.929196 6.920789 7.047739 42 H 6.823647 5.004644 7.130169 6.117367 6.140953 43 H 8.476357 7.334506 9.501358 8.522241 8.590920 44 H 8.958613 8.487429 10.787955 9.787614 9.907432 45 H 7.937053 7.818370 10.124703 9.125594 9.269645 11 12 13 14 15 11 C 0.000000 12 C 4.534405 0.000000 13 C 7.013680 5.875028 0.000000 14 C 2.499973 5.304433 8.249441 0.000000 15 O 1.215567 5.587890 8.007044 2.943578 0.000000 16 C 1.544481 3.723296 5.756734 3.758151 2.461877 17 O 2.417353 3.338447 6.395221 4.551567 3.029235 18 C 2.586561 4.904464 5.430608 4.922018 3.054342 19 N 3.515014 4.167608 6.279836 5.851071 3.899832 20 C 3.583466 4.926891 5.735263 6.028809 3.916800 21 C 6.022218 6.541359 6.678629 8.485447 6.184510 22 C 4.971357 6.119774 5.948516 7.432023 5.166217 23 C 5.543683 7.141272 5.887776 7.927748 5.672935 24 C 6.926193 8.338652 6.560377 9.313683 6.993756 25 C 7.704957 8.644803 7.223696 10.162367 7.766388 26 C 7.309256 7.827676 7.274603 9.786995 7.409233 27 H 7.572113 4.677666 2.743545 8.688969 8.670732 28 H 4.398111 4.695373 2.741652 5.669154 5.375989 29 H 6.717395 2.718116 4.683434 7.653347 7.819039 30 H 3.928106 1.092691 6.375481 4.992186 4.854219 31 H 5.567539 1.092587 6.335015 6.299525 6.572480 32 H 4.490033 1.095971 6.331813 4.721091 5.571657 33 H 7.927877 6.353121 1.094054 8.990493 8.967912 34 H 7.364213 6.352944 1.096906 8.861125 8.268938 35 H 6.853562 6.359241 1.093513 7.979517 7.802510 36 H 3.351975 5.254831 8.209644 1.089190 3.976024 37 H 2.820933 6.246419 8.568267 1.092502 2.976249 38 H 2.830574 5.507644 9.074789 1.092174 3.004699 39 H 3.271000 5.148061 4.536923 5.320641 3.876862 40 H 2.585353 5.817656 6.308809 4.889355 2.628714 41 H 5.988251 6.044822 7.024840 8.389599 6.184728 42 H 5.120892 7.168475 5.643603 7.375563 5.258424 43 H 7.528485 9.170411 6.827535 9.828994 7.563972 44 H 8.774832 9.662695 7.930993 11.228689 8.806473 45 H 8.151278 8.333312 8.013302 10.619845 8.241759 16 17 18 19 20 16 C 0.000000 17 O 1.456677 0.000000 18 C 1.531636 2.353170 0.000000 19 N 2.349711 1.407300 2.334131 0.000000 20 C 2.357243 2.204981 1.508717 1.286788 0.000000 21 C 4.819839 4.264094 3.914085 2.870773 2.501203 22 C 3.790420 3.613666 2.643666 2.410074 1.469187 23 C 4.484495 4.685317 3.046075 3.669622 2.491550 24 C 5.869881 5.977108 4.441208 4.837564 3.773552 25 C 6.572475 6.383703 5.288487 5.077553 4.276779 26 C 6.124567 5.648758 5.070229 4.259843 3.775109 27 H 6.236060 6.360066 6.398515 6.321906 6.313923 28 H 3.346441 4.376189 3.157251 4.614068 4.014697 29 H 5.534265 5.274254 6.200348 5.526564 6.004064 30 H 3.168425 2.471440 4.395186 3.370275 4.293190 31 H 4.723459 4.146387 5.825301 4.793838 5.650985 32 H 4.003688 3.860360 5.342021 4.915313 5.616085 33 H 6.697272 7.291142 6.479551 7.220109 6.759559 34 H 6.011166 6.528612 5.460256 6.173680 5.544103 35 H 5.741877 6.597861 5.327048 6.563080 5.877027 36 H 4.368589 5.173557 5.593953 6.509800 6.713552 37 H 4.183294 5.144192 5.081562 6.330075 6.320781 38 H 4.171366 4.658625 5.405598 5.982915 6.333485 39 H 2.196250 3.200297 1.090373 3.141884 2.182851 40 H 2.167680 2.991850 1.095099 2.995378 2.152268 41 H 4.797801 3.940763 4.215193 2.555399 2.707634 42 H 4.201402 4.732731 2.675712 3.992361 2.710295 43 H 6.556387 6.835176 5.060876 5.786351 4.640147 44 H 7.653396 7.462293 6.349088 6.142444 5.362493 45 H 6.962029 6.322188 6.024614 4.915249 4.645260 21 22 23 24 25 21 C 0.000000 22 C 1.407749 0.000000 23 C 2.422543 1.403986 0.000000 24 C 2.793478 2.429680 1.395243 0.000000 25 C 2.419825 2.807608 2.418306 1.394916 0.000000 26 C 1.390392 2.427310 2.790476 2.416966 1.399395 27 H 7.030237 6.700583 7.166752 7.885366 8.162915 28 H 5.843600 4.731228 4.771588 5.890921 6.807996 29 H 6.961055 6.748382 7.612446 8.544423 8.707729 30 H 5.929491 5.545107 6.661710 7.879713 8.147014 31 H 6.951007 6.723914 7.816453 8.929788 9.094979 32 H 7.449784 6.906425 7.853347 9.112465 9.521765 33 H 7.615607 6.971496 6.936980 7.543271 8.137337 34 H 6.101556 5.490787 5.345729 5.833140 6.408145 35 H 7.028144 6.122030 5.872829 6.578405 7.422806 36 H 9.176704 8.128357 8.623566 10.013514 10.869681 37 H 8.785899 7.639875 7.965911 9.321394 10.269729 38 H 8.696479 7.753117 8.369692 9.746905 10.501387 39 H 4.280705 2.951570 2.996324 4.323938 5.312348 40 H 4.327107 3.027641 3.169497 4.506531 5.456573 41 H 1.084477 2.156322 3.403208 3.877940 3.404965 42 H 3.410809 2.163694 1.085142 2.146693 3.396592 43 H 3.879058 3.409902 2.150072 1.085587 2.155975 44 H 3.402577 3.893321 3.402580 2.155334 1.085714 45 H 2.145937 3.408855 3.876189 3.401614 2.158387 26 27 28 29 30 26 C 0.000000 27 H 7.759085 0.000000 28 H 6.782949 4.290735 0.000000 29 H 7.967340 2.459647 4.936387 0.000000 30 H 7.267919 5.411684 4.907848 3.562211 0.000000 31 H 8.180400 4.674601 5.546708 2.354833 1.774981 32 H 8.763246 5.270062 4.967056 3.383968 1.765412 33 H 8.168186 2.556157 3.683968 4.788528 6.986396 34 H 6.529457 3.098236 3.261828 5.092822 6.735877 35 H 7.623000 3.754680 2.456782 5.518610 6.808773 36 H 10.487868 8.537460 5.782684 7.486874 5.151934 37 H 10.025086 9.310732 5.904160 8.487533 5.918206 38 H 10.023483 9.313148 6.518395 8.045744 5.056719 39 H 5.289592 5.868725 2.284961 6.059336 4.854485 40 H 5.377948 7.461278 3.944290 7.274030 5.228935 41 H 2.153188 6.972162 6.169604 6.562179 5.370825 42 H 3.875565 7.229183 4.244899 7.757473 6.743019 43 H 3.403292 8.445464 6.252182 9.313000 8.759450 44 H 2.158975 8.902480 7.735891 9.578580 9.185311 45 H 1.085715 8.235518 7.696891 8.354832 7.764324 31 32 33 34 35 31 H 0.000000 32 H 1.769532 0.000000 33 H 6.689657 6.760689 0.000000 34 H 6.765233 6.947627 1.763188 0.000000 35 H 6.954524 6.696480 1.771773 1.765232 0.000000 36 H 6.203814 4.497492 8.844343 8.930430 7.942330 37 H 7.275654 5.717474 9.348407 9.156184 8.171805 38 H 6.421598 4.929757 9.825344 9.641171 8.881128 39 H 6.066512 5.566264 5.604960 4.585463 4.326306 40 H 6.767512 6.161167 7.374497 6.317836 6.076509 41 H 6.344505 6.994872 7.909065 6.528617 7.476673 42 H 7.951972 7.758640 6.721866 5.231921 5.438386 43 H 9.804489 9.894401 7.788459 6.080687 6.713890 44 H 10.071647 10.559276 8.789167 7.036226 8.132521 45 H 8.564739 9.319234 8.839876 7.231725 8.455383 36 37 38 39 40 36 H 0.000000 37 H 1.785667 0.000000 38 H 1.785222 1.780706 0.000000 39 H 5.852713 5.419376 5.971464 0.000000 40 H 5.695440 4.843895 5.329899 1.773551 0.000000 41 H 9.059309 8.805202 8.498059 4.725730 4.718872 42 H 8.055278 7.306738 7.911520 2.418760 2.638157 43 H 10.518619 9.735941 10.327921 4.797660 5.009821 44 H 11.938235 11.310047 11.572022 6.324228 6.478910 45 H 11.315262 10.913353 10.792813 6.290519 6.361355 41 42 43 44 45 41 H 0.000000 42 H 4.305806 0.000000 43 H 4.963514 2.463756 0.000000 44 H 4.301242 4.291885 2.486323 0.000000 45 H 2.476437 4.961279 4.302110 2.487596 0.000000 Stoichiometry C20H19N3O3 Framework group C1[X(C20H19N3O3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630697 3.936116 0.317275 2 6 0 -0.337666 3.314768 -0.902502 3 6 0 -0.710767 1.975006 -1.050425 4 6 0 -1.333329 1.272886 -0.013835 5 6 0 -1.642375 1.898135 1.208320 6 6 0 -1.273608 3.242850 1.341314 7 7 0 -1.664756 -0.109382 -0.231859 8 8 0 -3.956848 0.145463 -0.573261 9 6 0 -2.960035 -0.537620 -0.440632 10 7 0 -2.932318 -1.948888 -0.497859 11 6 0 -1.668764 -2.438076 -0.320773 12 6 0 -2.370891 1.182084 2.317842 13 6 0 0.365488 4.057112 -2.013717 14 6 0 -4.105694 -2.763756 -0.773730 15 8 0 -1.311470 -3.598727 -0.373995 16 6 0 -0.760340 -1.225339 -0.021682 17 8 0 -0.365149 -1.315497 1.377462 18 6 0 0.570435 -1.227514 -0.779932 19 7 0 1.019748 -1.101596 1.507081 20 6 0 1.560854 -1.033761 0.341566 21 6 0 3.837362 -0.599706 1.282375 22 6 0 3.002250 -0.808134 0.168417 23 6 0 3.567730 -0.801571 -1.116638 24 6 0 4.936717 -0.591798 -1.285674 25 6 0 5.756498 -0.386033 -0.175985 26 6 0 5.201019 -0.391448 1.108429 27 1 0 -0.362246 4.978883 0.465755 28 1 0 -0.536536 1.468163 -1.994910 29 1 0 -1.501083 3.756848 2.271176 30 1 0 -1.894445 0.227844 2.555328 31 1 0 -2.393059 1.795650 3.221607 32 1 0 -3.406651 0.970973 2.028383 33 1 0 0.051586 5.104410 -2.053555 34 1 0 1.452553 4.050169 -1.867282 35 1 0 0.164012 3.603293 -2.988000 36 1 0 -4.955612 -2.090805 -0.879136 37 1 0 -3.963876 -3.330146 -1.697121 38 1 0 -4.282790 -3.458609 0.050078 39 1 0 0.622685 -0.447701 -1.540245 40 1 0 0.725729 -2.196787 -1.265355 41 1 0 3.404628 -0.601611 2.276773 42 1 0 2.942823 -0.963543 -1.988870 43 1 0 5.359995 -0.590076 -2.285340 44 1 0 6.821586 -0.221892 -0.307970 45 1 0 5.834578 -0.231111 1.975419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2710022 0.1645396 0.1229636 Standard basis: 6-31G(d,p) (6D, 7F) There are 485 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 485 basis functions, 861 primitive gaussians, 485 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2322.1778009322 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 485 RedAO= T NBF= 485 NBsUse= 485 1.00D-06 NBFU= 485 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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) = -1163.52905348 A.U. after 15 cycles Convg = 0.4827D-08 -V/T = 2.0094 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20363 -19.14594 -19.13473 -14.39581 -14.39075 Alpha occ. eigenvalues -- -14.38181 -10.33178 -10.31080 -10.30546 -10.24298 Alpha occ. eigenvalues -- -10.23313 -10.23209 -10.22111 -10.21568 -10.20552 Alpha occ. eigenvalues -- -10.20293 -10.20283 -10.20228 -10.20173 -10.20015 Alpha occ. eigenvalues -- -10.19939 -10.19666 -10.19258 -10.19121 -10.18991 Alpha occ. eigenvalues -- -10.17553 -1.11131 -1.07790 -1.05180 -0.98563 Alpha occ. eigenvalues -- -0.93930 -0.88906 -0.86149 -0.85223 -0.80490 Alpha occ. eigenvalues -- -0.78672 -0.76604 -0.75826 -0.75487 -0.72825 Alpha occ. eigenvalues -- -0.72110 -0.67710 -0.66099 -0.64077 -0.63853 Alpha occ. eigenvalues -- -0.61544 -0.60577 -0.59995 -0.58016 -0.56897 Alpha occ. eigenvalues -- -0.54492 -0.51727 -0.50411 -0.49564 -0.48881 Alpha occ. eigenvalues -- -0.48369 -0.47963 -0.47183 -0.46441 -0.46020 Alpha occ. eigenvalues -- -0.44468 -0.43869 -0.43499 -0.43354 -0.43032 Alpha occ. eigenvalues -- -0.42448 -0.42031 -0.41405 -0.41205 -0.40922 Alpha occ. eigenvalues -- -0.40287 -0.40060 -0.39832 -0.38732 -0.38058 Alpha occ. eigenvalues -- -0.37606 -0.37054 -0.35485 -0.35411 -0.35051 Alpha occ. eigenvalues -- -0.34790 -0.34528 -0.31312 -0.30428 -0.28695 Alpha occ. eigenvalues -- -0.28195 -0.27105 -0.26834 -0.26196 -0.25337 Alpha occ. eigenvalues -- -0.23918 -0.23056 Alpha virt. eigenvalues -- -0.05017 -0.02813 -0.01330 -0.01112 -0.00345 Alpha virt. eigenvalues -- 0.03562 0.05639 0.07797 0.08364 0.10193 Alpha virt. eigenvalues -- 0.10890 0.11086 0.11578 0.11866 0.12675 Alpha virt. eigenvalues -- 0.13134 0.13770 0.14713 0.14861 0.15095 Alpha virt. eigenvalues -- 0.15442 0.16268 0.16451 0.16792 0.17259 Alpha virt. eigenvalues -- 0.17520 0.18112 0.18390 0.19095 0.19635 Alpha virt. eigenvalues -- 0.20357 0.21576 0.22918 0.23380 0.24564 Alpha virt. eigenvalues -- 0.24718 0.25464 0.25804 0.28338 0.29160 Alpha virt. eigenvalues -- 0.29475 0.30097 0.31022 0.31953 0.32603 Alpha virt. eigenvalues -- 0.33509 0.34798 0.36050 0.36057 0.37648 Alpha virt. eigenvalues -- 0.38051 0.39514 0.43590 0.45160 0.46141 Alpha virt. eigenvalues -- 0.47066 0.47854 0.48608 0.48763 0.50224 Alpha virt. eigenvalues -- 0.51284 0.52083 0.52254 0.52389 0.52817 Alpha virt. eigenvalues -- 0.53073 0.54152 0.55406 0.55758 0.55932 Alpha virt. eigenvalues -- 0.56334 0.57567 0.58110 0.58225 0.58490 Alpha virt. eigenvalues -- 0.58680 0.59117 0.59976 0.60353 0.60765 Alpha virt. eigenvalues -- 0.60996 0.61171 0.62140 0.62695 0.63782 Alpha virt. eigenvalues -- 0.64279 0.64994 0.65516 0.66415 0.66848 Alpha virt. eigenvalues -- 0.67762 0.68730 0.70242 0.70500 0.70867 Alpha virt. eigenvalues -- 0.71987 0.72650 0.72941 0.73806 0.73998 Alpha virt. eigenvalues -- 0.75571 0.76129 0.78057 0.78101 0.78933 Alpha virt. eigenvalues -- 0.79450 0.80448 0.80725 0.81009 0.81356 Alpha virt. eigenvalues -- 0.81508 0.82264 0.82429 0.83194 0.83941 Alpha virt. eigenvalues -- 0.84202 0.85044 0.85317 0.86311 0.87172 Alpha virt. eigenvalues -- 0.87223 0.87602 0.88415 0.89370 0.90024 Alpha virt. eigenvalues -- 0.90230 0.90582 0.92041 0.92768 0.93534 Alpha virt. eigenvalues -- 0.94819 0.94963 0.96082 0.97022 0.97612 Alpha virt. eigenvalues -- 0.99084 1.00404 1.01381 1.02229 1.02732 Alpha virt. eigenvalues -- 1.04908 1.05281 1.06295 1.07359 1.07934 Alpha virt. eigenvalues -- 1.09166 1.10265 1.10672 1.11651 1.13632 Alpha virt. eigenvalues -- 1.14349 1.14615 1.16332 1.16879 1.17519 Alpha virt. eigenvalues -- 1.19902 1.19944 1.20786 1.22664 1.24382 Alpha virt. eigenvalues -- 1.25349 1.26719 1.28563 1.29345 1.29751 Alpha virt. eigenvalues -- 1.30430 1.31374 1.32872 1.33709 1.34609 Alpha virt. eigenvalues -- 1.35396 1.36354 1.37873 1.39240 1.39271 Alpha virt. eigenvalues -- 1.40778 1.41105 1.41234 1.42256 1.43836 Alpha virt. eigenvalues -- 1.44415 1.44574 1.45905 1.49350 1.50062 Alpha virt. eigenvalues -- 1.52272 1.55041 1.57365 1.58404 1.60744 Alpha virt. eigenvalues -- 1.62590 1.63283 1.65329 1.67285 1.67704 Alpha virt. eigenvalues -- 1.69147 1.71090 1.71459 1.72199 1.74167 Alpha virt. eigenvalues -- 1.74323 1.76030 1.76431 1.76905 1.77595 Alpha virt. eigenvalues -- 1.77944 1.78765 1.79188 1.80199 1.81426 Alpha virt. eigenvalues -- 1.82142 1.83309 1.84287 1.85496 1.85818 Alpha virt. eigenvalues -- 1.86309 1.87023 1.87863 1.88686 1.89384 Alpha virt. eigenvalues -- 1.90469 1.91283 1.91583 1.91737 1.92897 Alpha virt. eigenvalues -- 1.94382 1.95475 1.95586 1.96346 1.96565 Alpha virt. eigenvalues -- 1.97379 1.98849 1.99094 1.99184 2.00182 Alpha virt. eigenvalues -- 2.00926 2.01776 2.02429 2.03757 2.03944 Alpha virt. eigenvalues -- 2.04155 2.04751 2.05667 2.07439 2.08731 Alpha virt. eigenvalues -- 2.09277 2.09940 2.10127 2.10465 2.11452 Alpha virt. eigenvalues -- 2.12506 2.13255 2.14263 2.14592 2.16091 Alpha virt. eigenvalues -- 2.17131 2.17597 2.19267 2.20680 2.22569 Alpha virt. eigenvalues -- 2.24213 2.26123 2.27547 2.28119 2.28900 Alpha virt. eigenvalues -- 2.29169 2.29576 2.31266 2.32204 2.32850 Alpha virt. eigenvalues -- 2.33593 2.34689 2.36074 2.36530 2.37025 Alpha virt. eigenvalues -- 2.38067 2.39483 2.40148 2.40538 2.42077 Alpha virt. eigenvalues -- 2.42984 2.43927 2.44196 2.44301 2.45053 Alpha virt. eigenvalues -- 2.47343 2.47893 2.48230 2.49329 2.50188 Alpha virt. eigenvalues -- 2.51179 2.51601 2.52345 2.52907 2.55301 Alpha virt. eigenvalues -- 2.56424 2.57139 2.57430 2.58366 2.58955 Alpha virt. eigenvalues -- 2.61030 2.61452 2.62955 2.64081 2.64449 Alpha virt. eigenvalues -- 2.65880 2.66298 2.67104 2.67910 2.68566 Alpha virt. eigenvalues -- 2.68932 2.70158 2.72132 2.73329 2.74050 Alpha virt. eigenvalues -- 2.74768 2.75529 2.77179 2.77751 2.78849 Alpha virt. eigenvalues -- 2.80764 2.81377 2.84612 2.84882 2.85725 Alpha virt. eigenvalues -- 2.86354 2.87206 2.88376 2.89437 2.89980 Alpha virt. eigenvalues -- 2.92280 2.95370 2.96387 2.96853 2.99655 Alpha virt. eigenvalues -- 3.03613 3.04805 3.05522 3.06635 3.08963 Alpha virt. eigenvalues -- 3.11378 3.16124 3.17467 3.17754 3.19257 Alpha virt. eigenvalues -- 3.21608 3.22177 3.23077 3.24681 3.25289 Alpha virt. eigenvalues -- 3.28186 3.30553 3.31831 3.32065 3.39385 Alpha virt. eigenvalues -- 3.40420 3.42124 3.42319 3.43354 3.44843 Alpha virt. eigenvalues -- 3.45267 3.45802 3.46134 3.48760 3.50579 Alpha virt. eigenvalues -- 3.76155 3.85975 3.88879 4.04221 4.07381 Alpha virt. eigenvalues -- 4.10541 4.12281 4.13066 4.15037 4.15105 Alpha virt. eigenvalues -- 4.19091 4.19776 4.24114 4.31351 4.34949 Alpha virt. eigenvalues -- 4.40360 4.41423 4.42541 4.45791 4.48986 Alpha virt. eigenvalues -- 4.50107 4.55689 4.57677 4.63434 4.78305 Alpha virt. eigenvalues -- 4.84280 4.88211 4.98969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911245 0.547181 -0.027662 -0.052729 -0.035255 0.483121 2 C 0.547181 4.691591 0.524622 -0.016023 -0.029379 -0.015010 3 C -0.027662 0.524622 4.994007 0.475078 -0.045412 -0.067348 4 C -0.052729 -0.016023 0.475078 4.790173 0.538871 0.009808 5 C -0.035255 -0.029379 -0.045412 0.538871 4.691211 0.522455 6 C 0.483121 -0.015010 -0.067348 0.009808 0.522455 4.940696 7 N 0.000279 0.005024 -0.062481 0.188192 -0.066906 0.007066 8 O 0.000008 -0.000031 -0.000788 0.012189 0.000536 -0.000095 9 C 0.000016 -0.000086 -0.001007 -0.014792 -0.003489 0.000024 10 N 0.000000 0.000001 -0.000134 0.002825 0.000276 0.000001 11 C 0.000000 0.000002 -0.000115 0.004197 0.000074 0.000001 12 C 0.007959 -0.000132 0.008444 -0.063660 0.363080 -0.063786 13 C -0.061443 0.347651 -0.047485 0.006112 0.000810 0.006069 14 C 0.000000 0.000000 0.000001 -0.000035 -0.000004 0.000000 15 O 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000000 16 C 0.000015 0.000046 -0.003039 -0.025659 0.000656 0.000081 17 O 0.000000 0.000003 -0.000044 0.003880 0.002189 -0.000012 18 C -0.000007 -0.000063 -0.000136 -0.006202 -0.000381 0.000008 19 N 0.000000 0.000000 -0.000195 0.000704 0.000120 -0.000006 20 C 0.000000 -0.000007 -0.000173 0.001115 0.000032 -0.000001 21 C 0.000000 0.000000 0.000003 0.000006 0.000002 0.000000 22 C 0.000001 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0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 N 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 18 C 0.000001 0.000000 0.000001 19 N 0.000001 0.000000 -0.000002 20 C -0.000204 0.000005 -0.000216 21 C 0.000931 0.004665 -0.034982 22 C 0.003461 0.000611 0.003237 23 C -0.036591 0.004910 0.000955 24 C 0.367146 -0.041064 0.004470 25 C -0.040419 0.370167 -0.041359 26 C 0.004425 -0.041164 0.367644 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 39 H -0.000001 0.000000 0.000000 40 H -0.000001 0.000000 0.000000 41 H 0.000015 -0.000163 -0.005446 42 H -0.006018 -0.000183 0.000017 43 H 0.621803 -0.005958 -0.000186 44 H -0.005958 0.622034 -0.005867 45 H -0.000186 -0.005867 0.616795 Mulliken atomic charges: 1 1 C -0.101060 2 C 0.109202 3 C -0.109252 4 C 0.187183 5 C 0.163039 6 C -0.141267 7 N -0.624610 8 O -0.507795 9 C 0.797165 10 N -0.527501 11 C 0.592738 12 C -0.403673 13 C -0.382943 14 C -0.183269 15 O -0.488578 16 C 0.392375 17 O -0.398268 18 C -0.285095 19 N -0.192250 20 C 0.256626 21 C -0.102364 22 C 0.107464 23 C -0.134545 24 C -0.091298 25 C -0.078228 26 C -0.091851 27 H 0.081163 28 H 0.079551 29 H 0.085930 30 H 0.147890 31 H 0.106104 32 H 0.140622 33 H 0.119833 34 H 0.128662 35 H 0.113428 36 H 0.156388 37 H 0.140429 38 H 0.145315 39 H 0.140035 40 H 0.167831 41 H 0.120354 42 H 0.085974 43 H 0.091595 44 H 0.092007 45 H 0.094940 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019896 2 C 0.109202 3 C -0.029700 4 C 0.187183 5 C 0.163039 6 C -0.055337 7 N -0.624610 8 O -0.507795 9 C 0.797165 10 N -0.527501 11 C 0.592738 12 C -0.009057 13 C -0.021020 14 C 0.258863 15 O -0.488578 16 C 0.392375 17 O -0.398268 18 C 0.022771 19 N -0.192250 20 C 0.256626 21 C 0.017990 22 C 0.107464 23 C -0.048570 24 C 0.000297 25 C 0.013779 26 C 0.003089 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 9148.6799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4486 Y= 1.9367 Z= -2.3419 Tot= 3.9027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.4430 YY= -151.9895 ZZ= -142.3135 XY= 9.0348 XZ= -4.4913 YZ= 5.2923 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1390 YY= -7.4075 ZZ= 2.2685 XY= 9.0348 XZ= -4.4913 YZ= 5.2923 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 70.4285 YYY= 66.3991 ZZZ= -8.4946 XYY= -31.2735 XXY= -58.9801 XXZ= 9.6164 XZZ= -2.3076 YZZ= 1.4891 YYZ= -2.7909 XYZ= -11.1320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6502.3446 YYYY= -3931.5280 ZZZZ= -1259.4650 XXXY= 298.4901 XXXZ= 6.0714 YYYX= 79.4739 YYYZ= 0.3593 ZZZX= -0.0384 ZZZY= 29.9196 XXYY= -1818.0970 XXZZ= -1290.2476 YYZZ= -835.3272 XXYZ= 56.0605 YYXZ= -9.8717 ZZXY= 5.8439 N-N= 2.322177800932D+03 E-N=-7.349523213887D+03 KE= 1.152667239140D+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 0.000191668 -0.000770640 0.000119161 2 6 0.000465974 -0.000387511 -0.000463716 3 6 -0.000081424 0.000831901 -0.001206084 4 6 0.000236300 -0.000320652 -0.000171474 5 6 0.000008572 0.000341081 0.000181943 6 6 -0.000315333 -0.000324327 0.000850975 7 7 -0.002680149 0.000291052 0.000767847 8 8 -0.003057142 -0.002725011 -0.000603653 9 6 0.007022726 0.004142748 0.000578440 10 7 0.001751304 -0.000193509 0.000346332 11 6 -0.003316307 -0.005851867 -0.000490268 12 6 0.000138967 -0.000451269 0.000469777 13 6 -0.000188503 -0.000218773 -0.000652821 14 6 -0.000692082 0.001182892 -0.000351378 15 8 0.000880755 0.003519850 0.000816662 16 6 0.000104912 0.000263423 -0.001436404 17 8 -0.002727424 0.000956894 0.000402995 18 6 -0.000238804 -0.000555935 0.000331211 19 7 0.002188633 -0.000330304 0.000857613 20 6 0.000358398 0.000118885 -0.001034168 21 6 -0.000551503 0.000117640 0.000102452 22 6 0.000298393 -0.000068850 -0.000004002 23 6 -0.000949642 0.000270924 -0.001013169 24 6 0.000097933 0.000061304 -0.000611321 25 6 0.000476660 -0.000053514 -0.000013485 26 6 0.000543450 -0.000139203 0.001065887 27 1 -0.000045581 0.000136208 0.000046353 28 1 0.000218854 -0.000070699 0.000198581 29 1 0.000028945 -0.000022969 -0.000019713 30 1 -0.000485052 0.000121568 -0.000162641 31 1 -0.000104345 -0.000008790 -0.000145379 32 1 0.000049119 0.000413178 0.000405790 33 1 0.000081646 0.000025964 0.000308041 34 1 -0.000211337 0.000092051 0.000122436 35 1 0.000123625 0.000209600 0.000236598 36 1 -0.000003452 0.000780677 -0.000043106 37 1 -0.000169691 -0.000611073 -0.000074159 38 1 -0.000262392 -0.000532217 0.000113368 39 1 0.000094372 0.000714074 -0.000056938 40 1 0.000327774 -0.000677789 -0.000268549 41 1 0.000552025 -0.000160889 0.000269403 42 1 0.000196619 -0.000106021 0.000103614 43 1 -0.000168163 -0.000009173 0.000130748 44 1 -0.000120118 -0.000002510 0.000076667 45 1 -0.000069182 0.000001584 -0.000080466 ------------------------------------------------------------------- Cartesian Forces: Max 0.007022726 RMS 0.001181838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004103503 RMS 0.000557990 Search for a local minimum. Step number 1 out of a maximum of 260 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 --- 0.00564 0.00633 0.00658 0.00771 0.00965 Eigenvalues --- 0.01061 0.01170 0.01174 0.01188 0.01356 Eigenvalues --- 0.01429 0.01453 0.01529 0.01576 0.01709 Eigenvalues --- 0.01758 0.01786 0.01799 0.02028 0.02039 Eigenvalues --- 0.02087 0.02100 0.02101 0.02110 0.02121 Eigenvalues --- 0.02123 0.02123 0.02133 0.02139 0.02145 Eigenvalues --- 0.02154 0.02169 0.04554 0.05303 0.05418 Eigenvalues --- 0.06014 0.07055 0.07145 0.07146 0.07249 Eigenvalues --- 0.07539 0.07811 0.07868 0.09211 0.12204 Eigenvalues --- 0.13078 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21390 0.22000 Eigenvalues --- 0.22000 0.22365 0.23474 0.23477 0.24284 Eigenvalues --- 0.24417 0.24597 0.24918 0.24961 0.24987 Eigenvalues --- 0.24995 0.24997 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.27626 0.28542 0.30678 0.31344 Eigenvalues --- 0.31538 0.34027 0.34132 0.34230 0.34348 Eigenvalues --- 0.34410 0.34503 0.34515 0.34525 0.34563 Eigenvalues --- 0.34770 0.34906 0.35167 0.35215 0.35284 Eigenvalues --- 0.35313 0.35313 0.35328 0.35380 0.35459 Eigenvalues --- 0.35827 0.35838 0.36173 0.37602 0.39851 Eigenvalues --- 0.41339 0.41544 0.41629 0.41819 0.41825 Eigenvalues --- 0.42725 0.44987 0.45126 0.45415 0.45633 Eigenvalues --- 0.45813 0.46167 0.46289 0.46406 0.46950 Eigenvalues --- 0.50302 0.66600 0.97332 0.97375 RFO step: Lambda=-3.63340315D-04 EMin= 5.63542135D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03150451 RMS(Int)= 0.00023491 Iteration 2 RMS(Cart)= 0.00039281 RMS(Int)= 0.00002989 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64548 -0.00087 0.00000 -0.00189 -0.00189 2.64358 R2 2.63385 -0.00071 0.00000 -0.00151 -0.00151 2.63234 R3 2.05405 0.00014 0.00000 0.00039 0.00039 2.05444 R4 2.64295 -0.00069 0.00000 -0.00151 -0.00151 2.64144 R5 2.85361 0.00015 0.00000 0.00048 0.00048 2.85410 R6 2.64229 -0.00058 0.00000 -0.00126 -0.00126 2.64103 R7 2.05216 0.00017 0.00000 0.00048 0.00048 2.05264 R8 2.65915 -0.00101 0.00000 -0.00227 -0.00227 2.65688 R9 2.71756 -0.00043 0.00000 -0.00107 -0.00107 2.71649 R10 2.64692 -0.00061 0.00000 -0.00132 -0.00132 2.64560 R11 2.84998 -0.00064 0.00000 -0.00204 -0.00204 2.84794 R12 2.05327 0.00001 0.00000 0.00004 0.00004 2.05331 R13 2.60804 0.00237 0.00000 0.00516 0.00517 2.61321 R14 2.74336 0.00051 0.00000 0.00087 0.00082 2.74418 R15 2.29726 -0.00410 0.00000 -0.00421 -0.00421 2.29305 R16 2.66962 0.00092 0.00000 0.00270 0.00276 2.67237 R17 2.58225 0.00229 0.00000 0.00446 0.00449 2.58674 R18 2.74949 -0.00144 0.00000 -0.00382 -0.00382 2.74567 R19 2.29709 -0.00358 0.00000 -0.00368 -0.00368 2.29341 R20 2.91865 0.00037 0.00000 0.00052 0.00049 2.91913 R21 2.06489 0.00014 0.00000 0.00041 0.00041 2.06530 R22 2.06469 0.00011 0.00000 0.00033 0.00033 2.06502 R23 2.07109 0.00007 0.00000 0.00021 0.00021 2.07130 R24 2.06746 0.00006 0.00000 0.00017 0.00017 2.06764 R25 2.07285 0.00019 0.00000 0.00056 0.00056 2.07341 R26 2.06644 0.00015 0.00000 0.00042 0.00042 2.06687 R27 2.05827 0.00048 0.00000 0.00136 0.00136 2.05963 R28 2.06453 0.00027 0.00000 0.00079 0.00079 2.06532 R29 2.06391 0.00021 0.00000 0.00061 0.00061 2.06452 R30 2.75272 -0.00056 0.00000 -0.00150 -0.00150 2.75122 R31 2.89437 -0.00045 0.00000 -0.00075 -0.00075 2.89363 R32 2.65941 -0.00272 0.00000 -0.00659 -0.00659 2.65282 R33 2.85106 0.00010 0.00000 0.00065 0.00064 2.85171 R34 2.06051 0.00047 0.00000 0.00134 0.00134 2.06185 R35 2.06944 0.00043 0.00000 0.00127 0.00127 2.07071 R36 2.43168 -0.00084 0.00000 -0.00140 -0.00141 2.43027 R37 2.77636 -0.00031 0.00000 -0.00086 -0.00086 2.77550 R38 2.66026 -0.00085 0.00000 -0.00193 -0.00193 2.65832 R39 2.62746 -0.00036 0.00000 -0.00076 -0.00076 2.62670 R40 2.04936 -0.00003 0.00000 -0.00008 -0.00008 2.04928 R41 2.65315 -0.00047 0.00000 -0.00106 -0.00106 2.65209 R42 2.63663 -0.00034 0.00000 -0.00072 -0.00072 2.63591 R43 2.05062 0.00022 0.00000 0.00061 0.00061 2.05123 R44 2.63601 -0.00082 0.00000 -0.00174 -0.00174 2.63427 R45 2.05146 0.00019 0.00000 0.00053 0.00053 2.05200 R46 2.64447 -0.00054 0.00000 -0.00116 -0.00116 2.64331 R47 2.05170 0.00013 0.00000 0.00036 0.00036 2.05206 R48 2.05170 0.00010 0.00000 0.00029 0.00029 2.05199 A1 2.11292 -0.00010 0.00000 -0.00044 -0.00044 2.11248 A2 2.08647 -0.00002 0.00000 -0.00019 -0.00019 2.08628 A3 2.08373 0.00011 0.00000 0.00063 0.00063 2.08436 A4 2.05047 -0.00012 0.00000 -0.00049 -0.00049 2.04998 A5 2.11818 -0.00004 0.00000 -0.00014 -0.00014 2.11804 A6 2.11450 0.00016 0.00000 0.00064 0.00063 2.11514 A7 2.11928 0.00031 0.00000 0.00132 0.00132 2.12060 A8 2.09011 -0.00008 0.00000 -0.00022 -0.00023 2.08988 A9 2.07356 -0.00023 0.00000 -0.00119 -0.00119 2.07236 A10 2.11595 -0.00030 0.00000 -0.00127 -0.00127 2.11468 A11 2.06335 0.00043 0.00000 0.00173 0.00173 2.06508 A12 2.10383 -0.00012 0.00000 -0.00045 -0.00045 2.10338 A13 2.03893 0.00010 0.00000 0.00038 0.00038 2.03931 A14 2.13422 -0.00057 0.00000 -0.00224 -0.00224 2.13198 A15 2.10963 0.00046 0.00000 0.00187 0.00187 2.11151 A16 2.12846 0.00011 0.00000 0.00048 0.00048 2.12894 A17 2.08294 -0.00001 0.00000 0.00000 0.00000 2.08294 A18 2.07178 -0.00009 0.00000 -0.00048 -0.00048 2.07130 A19 2.13825 -0.00022 0.00000 -0.00199 -0.00204 2.13621 A20 2.18139 -0.00042 0.00000 -0.00250 -0.00252 2.17887 A21 1.94773 0.00059 0.00000 -0.00036 -0.00066 1.94707 A22 2.22903 0.00125 0.00000 0.00470 0.00473 2.23376 A23 1.87307 -0.00135 0.00000 -0.00495 -0.00503 1.86804 A24 2.18096 0.00010 0.00000 0.00013 0.00016 2.18112 A25 1.95037 0.00095 0.00000 0.00362 0.00355 1.95392 A26 2.15478 -0.00089 0.00000 -0.00364 -0.00362 2.15116 A27 2.17706 -0.00007 0.00000 -0.00029 -0.00027 2.17679 A28 2.22426 0.00033 0.00000 0.00226 0.00226 2.22652 A29 1.86280 -0.00069 0.00000 -0.00438 -0.00458 1.85822 A30 2.19608 0.00036 0.00000 0.00230 0.00230 2.19838 A31 1.94325 -0.00021 0.00000 -0.00121 -0.00121 1.94203 A32 1.93020 0.00012 0.00000 0.00023 0.00023 1.93043 A33 1.93229 -0.00065 0.00000 -0.00363 -0.00363 1.92866 A34 1.89598 -0.00008 0.00000 -0.00127 -0.00127 1.89471 A35 1.87681 0.00062 0.00000 0.00490 0.00490 1.88171 A36 1.88332 0.00023 0.00000 0.00121 0.00121 1.88453 A37 1.94312 0.00015 0.00000 0.00057 0.00057 1.94369 A38 1.93919 0.00026 0.00000 0.00233 0.00233 1.94152 A39 1.94532 0.00012 0.00000 0.00039 0.00039 1.94570 A40 1.87053 -0.00010 0.00000 0.00004 0.00004 1.87057 A41 1.88806 -0.00036 0.00000 -0.00356 -0.00356 1.88450 A42 1.87435 -0.00010 0.00000 0.00006 0.00005 1.87440 A43 1.87719 -0.00080 0.00000 -0.00420 -0.00420 1.87299 A44 1.92402 0.00021 0.00000 0.00091 0.00091 1.92493 A45 1.92204 0.00009 0.00000 0.00009 0.00009 1.92213 A46 1.91751 0.00046 0.00000 0.00372 0.00372 1.92124 A47 1.91723 0.00049 0.00000 0.00384 0.00384 1.92107 A48 1.90577 -0.00043 0.00000 -0.00425 -0.00425 1.90152 A49 1.78148 0.00043 0.00000 0.00081 0.00069 1.78218 A50 1.93441 -0.00023 0.00000 -0.00310 -0.00308 1.93133 A51 2.06089 0.00018 0.00000 0.00304 0.00310 2.06400 A52 1.87232 0.00039 0.00000 0.00366 0.00371 1.87603 A53 1.99770 -0.00066 0.00000 -0.00418 -0.00415 1.99355 A54 1.81285 -0.00009 0.00000 -0.00017 -0.00019 1.81266 A55 1.92414 0.00047 0.00000 0.00160 0.00162 1.92576 A56 1.77439 -0.00066 0.00000 -0.00205 -0.00204 1.77235 A57 1.96689 0.00010 0.00000 -0.00112 -0.00113 1.96577 A58 1.92188 -0.00020 0.00000 -0.00373 -0.00373 1.91815 A59 1.97690 0.00011 0.00000 -0.00085 -0.00087 1.97603 A60 1.92845 0.00032 0.00000 0.00140 0.00139 1.92984 A61 1.89349 0.00028 0.00000 0.00569 0.00569 1.89918 A62 1.91602 0.00022 0.00000 -0.00021 -0.00021 1.91580 A63 1.97194 0.00006 0.00000 0.00065 0.00065 1.97259 A64 2.18482 0.00048 0.00000 0.00173 0.00173 2.18655 A65 2.12633 -0.00054 0.00000 -0.00237 -0.00237 2.12396 A66 2.10018 -0.00003 0.00000 -0.00021 -0.00021 2.09997 A67 2.08129 -0.00063 0.00000 -0.00393 -0.00393 2.07735 A68 2.10172 0.00066 0.00000 0.00414 0.00414 2.10586 A69 2.10771 -0.00052 0.00000 -0.00205 -0.00205 2.10566 A70 2.09872 0.00080 0.00000 0.00322 0.00322 2.10194 A71 2.07676 -0.00028 0.00000 -0.00117 -0.00117 2.07559 A72 2.10224 0.00034 0.00000 0.00153 0.00153 2.10377 A73 2.09794 -0.00028 0.00000 -0.00144 -0.00144 2.09649 A74 2.08300 -0.00006 0.00000 -0.00009 -0.00009 2.08291 A75 2.09721 -0.00012 0.00000 -0.00052 -0.00052 2.09669 A76 2.08791 0.00016 0.00000 0.00088 0.00088 2.08879 A77 2.09807 -0.00004 0.00000 -0.00036 -0.00036 2.09771 A78 2.09014 -0.00021 0.00000 -0.00094 -0.00094 2.08920 A79 2.09685 0.00003 0.00000 0.00003 0.00003 2.09688 A80 2.09620 0.00017 0.00000 0.00091 0.00091 2.09711 A81 2.09985 0.00029 0.00000 0.00131 0.00131 2.10115 A82 2.08810 -0.00014 0.00000 -0.00058 -0.00058 2.08752 A83 2.09524 -0.00016 0.00000 -0.00072 -0.00072 2.09451 D1 -0.00317 -0.00002 0.00000 -0.00074 -0.00074 -0.00391 D2 -3.13557 -0.00003 0.00000 -0.00106 -0.00106 -3.13663 D3 -3.13367 0.00001 0.00000 0.00031 0.00031 -3.13336 D4 0.01712 0.00000 0.00000 -0.00001 -0.00001 0.01711 D5 0.01228 0.00001 0.00000 0.00051 0.00051 0.01279 D6 -3.12543 0.00002 0.00000 0.00081 0.00081 -3.12461 D7 -3.14039 -0.00001 0.00000 -0.00054 -0.00054 -3.14093 D8 0.00508 0.00000 0.00000 -0.00024 -0.00024 0.00484 D9 -0.01788 0.00000 0.00000 0.00010 0.00010 -0.01778 D10 3.09981 -0.00010 0.00000 -0.00447 -0.00447 3.09534 D11 3.11454 0.00000 0.00000 0.00041 0.00041 3.11495 D12 -0.05096 -0.00009 0.00000 -0.00416 -0.00416 -0.05512 D13 -0.63034 -0.00014 0.00000 -0.00168 -0.00168 -0.63202 D14 1.45316 0.00001 0.00000 0.00030 0.00030 1.45346 D15 -2.74024 0.00014 0.00000 0.00220 0.00220 -2.73804 D16 2.52079 -0.00014 0.00000 -0.00200 -0.00201 2.51878 D17 -1.67890 0.00000 0.00000 -0.00002 -0.00002 -1.67892 D18 0.41088 0.00013 0.00000 0.00188 0.00188 0.41277 D19 0.03062 0.00002 0.00000 0.00076 0.00076 0.03138 D20 -3.12151 0.00004 0.00000 0.00160 0.00160 -3.11992 D21 -3.08729 0.00011 0.00000 0.00528 0.00528 -3.08202 D22 0.04376 0.00013 0.00000 0.00611 0.00611 0.04987 D23 -0.02079 -0.00002 0.00000 -0.00096 -0.00096 -0.02175 D24 3.09064 0.00000 0.00000 -0.00059 -0.00059 3.09005 D25 3.13159 -0.00004 0.00000 -0.00183 -0.00183 3.12977 D26 -0.04016 -0.00002 0.00000 -0.00146 -0.00146 -0.04162 D27 -1.85365 -0.00007 0.00000 -0.01116 -0.01116 -1.86481 D28 1.49429 0.00017 0.00000 0.02017 0.02017 1.51446 D29 1.27748 -0.00005 0.00000 -0.01034 -0.01034 1.26714 D30 -1.65777 0.00019 0.00000 0.02100 0.02100 -1.63677 D31 -0.00024 0.00001 0.00000 0.00036 0.00036 0.00011 D32 3.13749 0.00000 0.00000 0.00006 0.00006 3.13755 D33 -3.11213 0.00001 0.00000 0.00007 0.00007 -3.11206 D34 0.02561 0.00000 0.00000 -0.00023 -0.00023 0.02538 D35 0.90018 0.00015 0.00000 0.00535 0.00535 0.90553 D36 3.00989 -0.00001 0.00000 0.00308 0.00308 3.01297 D37 -1.18672 -0.00007 0.00000 0.00239 0.00239 -1.18433 D38 -2.27277 0.00016 0.00000 0.00570 0.00570 -2.26707 D39 -0.16306 -0.00001 0.00000 0.00343 0.00343 -0.15963 D40 1.92351 -0.00006 0.00000 0.00274 0.00274 1.92625 D41 0.10562 0.00000 0.00000 0.00649 0.00652 0.11214 D42 -3.05236 -0.00009 0.00000 -0.00143 -0.00136 -3.05372 D43 3.06568 -0.00031 0.00000 -0.02128 -0.02126 3.04443 D44 -0.09230 -0.00040 0.00000 -0.02920 -0.02914 -0.12144 D45 3.08153 0.00026 0.00000 0.00853 0.00857 3.09010 D46 1.09232 -0.00031 0.00000 0.00517 0.00522 1.09753 D47 -0.99483 -0.00013 0.00000 0.00572 0.00574 -0.98909 D48 0.12684 0.00055 0.00000 0.03705 0.03709 0.16393 D49 -1.86237 -0.00002 0.00000 0.03370 0.03374 -1.82863 D50 2.33367 0.00016 0.00000 0.03424 0.03426 2.36793 D51 0.00998 0.00014 0.00000 0.00720 0.00717 0.01716 D52 -3.08602 0.00010 0.00000 0.01433 0.01429 -3.07173 D53 3.13575 0.00006 0.00000 -0.00039 -0.00035 3.13540 D54 0.03975 0.00003 0.00000 0.00674 0.00677 0.04652 D55 -3.08154 0.00023 0.00000 0.03591 0.03591 -3.04563 D56 0.06913 0.00013 0.00000 0.01567 0.01563 0.08476 D57 0.01377 0.00024 0.00000 0.02857 0.02856 0.04234 D58 -3.11874 0.00013 0.00000 0.00833 0.00829 -3.11046 D59 -0.03595 0.00003 0.00000 -0.00360 -0.00359 -0.03954 D60 2.05440 0.00021 0.00000 -0.00111 -0.00110 2.05330 D61 -2.12483 -0.00014 0.00000 -0.00576 -0.00575 -2.13057 D62 -3.12601 -0.00003 0.00000 0.00438 0.00437 -3.12165 D63 -1.03566 0.00016 0.00000 0.00686 0.00685 -1.02881 D64 1.06830 -0.00020 0.00000 0.00222 0.00221 1.07050 D65 -0.11566 -0.00034 0.00000 -0.03089 -0.03085 -0.14652 D66 1.91898 -0.00025 0.00000 -0.03254 -0.03252 1.88646 D67 -2.36300 -0.00047 0.00000 -0.03269 -0.03267 -2.39566 D68 3.03482 -0.00044 0.00000 -0.05071 -0.05071 2.98411 D69 -1.21373 -0.00035 0.00000 -0.05237 -0.05238 -1.26610 D70 0.78748 -0.00058 0.00000 -0.05252 -0.05252 0.73496 D71 -2.02725 0.00012 0.00000 -0.00050 -0.00056 -2.02781 D72 2.32470 -0.00048 0.00000 -0.00189 -0.00184 2.32286 D73 0.20304 0.00014 0.00000 0.00126 0.00126 0.20430 D74 1.95354 -0.00020 0.00000 -0.00240 -0.00236 1.95118 D75 -0.16827 0.00002 0.00000 0.00045 0.00049 -0.16779 D76 -2.28502 -0.00026 0.00000 -0.00342 -0.00337 -2.28840 D77 -2.23168 -0.00003 0.00000 -0.00240 -0.00246 -2.23414 D78 1.92969 0.00020 0.00000 0.00044 0.00039 1.93008 D79 -0.18705 -0.00009 0.00000 -0.00342 -0.00347 -0.19053 D80 -0.19595 0.00005 0.00000 -0.00019 -0.00019 -0.19614 D81 -2.31776 0.00028 0.00000 0.00266 0.00266 -2.31510 D82 1.84867 0.00000 0.00000 -0.00121 -0.00120 1.84747 D83 -0.12240 -0.00013 0.00000 -0.00139 -0.00139 -0.12379 D84 0.14110 -0.00004 0.00000 -0.00037 -0.00037 0.14073 D85 -3.01505 -0.00005 0.00000 -0.00001 -0.00001 -3.01506 D86 2.25596 -0.00028 0.00000 -0.00343 -0.00343 2.25253 D87 -0.90020 -0.00028 0.00000 -0.00306 -0.00306 -0.90326 D88 -1.89875 0.00040 0.00000 0.00439 0.00439 -1.89436 D89 1.22828 0.00039 0.00000 0.00475 0.00475 1.23303 D90 -0.01955 0.00007 0.00000 0.00096 0.00097 -0.01858 D91 3.13606 0.00007 0.00000 0.00057 0.00058 3.13664 D92 3.10911 0.00000 0.00000 -0.00042 -0.00042 3.10870 D93 -0.03578 -0.00001 0.00000 -0.00088 -0.00088 -0.03666 D94 -0.04826 0.00000 0.00000 0.00001 0.00001 -0.04825 D95 3.09003 -0.00001 0.00000 -0.00045 -0.00045 3.08957 D96 3.13786 0.00000 0.00000 0.00016 0.00016 3.13801 D97 -0.00047 0.00001 0.00000 0.00060 0.00060 0.00013 D98 -0.00575 0.00003 0.00000 0.00123 0.00123 -0.00452 D99 3.13910 0.00004 0.00000 0.00168 0.00167 3.14078 D100 0.00083 0.00000 0.00000 -0.00016 -0.00016 0.00067 D101 3.14080 0.00001 0.00000 0.00064 0.00064 3.14144 D102 -3.13873 -0.00003 0.00000 -0.00123 -0.00123 -3.13996 D103 0.00124 -0.00001 0.00000 -0.00043 -0.00043 0.00081 D104 -3.13815 0.00000 0.00000 -0.00012 -0.00012 -3.13827 D105 -0.00039 -0.00003 0.00000 -0.00153 -0.00153 -0.00192 D106 0.00020 -0.00001 0.00000 -0.00058 -0.00058 -0.00038 D107 3.13796 -0.00004 0.00000 -0.00199 -0.00199 3.13597 D108 -0.00028 0.00000 0.00000 0.00011 0.00011 -0.00017 D109 3.14086 -0.00002 0.00000 -0.00096 -0.00096 3.13990 D110 -3.13808 0.00003 0.00000 0.00151 0.00151 -3.13657 D111 0.00307 0.00001 0.00000 0.00045 0.00045 0.00351 D112 0.00063 0.00001 0.00000 0.00035 0.00035 0.00097 D113 -3.14058 -0.00002 0.00000 -0.00081 -0.00081 -3.14139 D114 -3.14051 0.00003 0.00000 0.00142 0.00142 -3.13910 D115 0.00147 0.00001 0.00000 0.00026 0.00026 0.00173 D116 -0.00090 -0.00001 0.00000 -0.00032 -0.00032 -0.00122 D117 -3.14086 -0.00002 0.00000 -0.00113 -0.00113 3.14120 D118 3.14031 0.00002 0.00000 0.00083 0.00083 3.14114 D119 0.00034 0.00000 0.00000 0.00003 0.00003 0.00037 Item Value Threshold Converged? Maximum Force 0.004104 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.162154 0.001800 NO RMS Displacement 0.031556 0.001200 NO Predicted change in Energy=-1.850195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619164 3.932972 -0.307661 2 6 0 0.352599 3.321537 0.922006 3 6 0 0.729907 1.984008 1.071893 4 6 0 1.331001 1.273569 0.029219 5 6 0 1.614190 1.889624 -1.202451 6 6 0 1.241430 3.232226 -1.338252 7 7 0 1.666656 -0.106785 0.249169 8 8 0 3.971404 0.144755 0.523055 9 6 0 2.970589 -0.533817 0.421463 10 7 0 2.937916 -1.945759 0.493552 11 6 0 1.667716 -2.436078 0.352436 12 6 0 2.320310 1.163854 -2.318649 13 6 0 -0.327406 4.072594 2.042087 14 6 0 4.113774 -2.757443 0.757327 15 8 0 1.303266 -3.588692 0.459803 16 6 0 0.762480 -1.223819 0.040681 17 8 0 0.374502 -1.316110 -1.359518 18 6 0 -0.571815 -1.226461 0.791915 19 7 0 -1.006080 -1.103018 -1.498333 20 6 0 -1.554563 -1.034771 -0.337119 21 6 0 -3.819534 -0.603691 -1.299614 22 6 0 -2.997142 -0.809960 -0.177117 23 6 0 -3.577971 -0.802140 1.100451 24 6 0 -4.948380 -0.592782 1.254678 25 6 0 -5.755280 -0.388596 0.136449 26 6 0 -5.184661 -0.395796 -1.140627 27 1 0 0.346889 4.974633 -0.458423 28 1 0 0.579953 1.485407 2.025183 29 1 0 1.449705 3.738826 -2.276656 30 1 0 1.835235 0.209970 -2.540590 31 1 0 2.327399 1.770249 -3.227696 32 1 0 3.360464 0.955017 -2.043218 33 1 0 -0.012343 5.120065 2.068478 34 1 0 -1.417883 4.065199 1.921017 35 1 0 -0.103526 3.628169 3.016062 36 1 0 4.964239 -2.080399 0.836226 37 1 0 3.989053 -3.313475 1.689930 38 1 0 4.272778 -3.465513 -0.059318 39 1 0 -0.628712 -0.443188 1.549350 40 1 0 -0.725652 -2.197609 1.275567 41 1 0 -3.372324 -0.608645 -2.287527 42 1 0 -2.962437 -0.964482 1.979652 43 1 0 -5.383398 -0.591083 2.249600 44 1 0 -6.822138 -0.225404 0.256323 45 1 0 -5.808643 -0.237629 -2.015120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398925 0.000000 3 C 2.390375 1.397788 0.000000 4 C 2.773558 2.438957 1.397572 0.000000 5 C 2.442539 2.855749 2.442029 1.405962 0.000000 6 C 1.392975 2.430384 2.761975 2.390468 1.399990 7 N 4.210337 3.732673 2.434295 1.437505 2.468927 8 O 5.126226 4.831858 3.767145 2.913730 3.402704 9 C 5.100297 4.687021 3.432660 2.471589 3.217138 10 N 6.370089 5.883183 4.544541 3.627927 4.397594 11 C 6.488450 5.933302 4.575398 3.738894 4.596981 12 C 3.821778 4.362262 3.833773 2.550148 1.507066 13 C 2.537086 1.510322 2.534043 3.825766 4.366025 14 C 7.622871 7.150354 5.833598 4.952074 5.628844 15 O 7.591603 6.990613 5.635458 4.881369 5.733386 16 C 5.170530 4.648118 3.369661 2.561308 3.458947 17 O 5.359023 5.168521 4.114469 3.090294 3.440672 18 C 5.408073 4.642818 3.475627 3.233043 4.297220 19 N 5.424049 5.223097 4.376008 3.666542 3.988642 20 C 5.422585 4.919358 4.039449 3.713370 4.397941 21 C 6.423965 6.144079 5.746098 5.640737 5.979249 22 C 5.965745 5.431216 4.822570 4.807961 5.440905 23 C 6.482284 5.699644 5.130424 5.436369 6.285498 24 C 7.343085 6.597950 6.238285 6.664506 7.434188 25 C 7.714060 7.189463 6.968641 7.279400 7.828923 26 C 7.288104 6.980994 6.748395 6.827091 7.172960 27 H 1.087161 2.153681 3.381184 3.860588 3.417149 28 H 3.381460 2.154081 1.086209 2.143086 3.413306 29 H 2.145795 3.407230 3.848413 3.377668 2.144882 30 H 4.508386 4.885656 4.173607 2.826555 2.158869 31 H 4.015227 4.850398 4.591747 3.441946 2.150473 32 H 4.403987 4.841511 4.205065 2.918080 2.151709 33 H 2.730206 2.163858 3.373273 4.556169 4.876508 34 H 3.022259 2.164639 3.108917 4.350684 4.866481 35 H 3.415014 2.164981 2.679117 4.064879 4.875340 36 H 7.506583 7.103203 5.874054 5.010068 5.580332 37 H 8.237567 7.605057 6.250386 5.555554 6.409218 38 H 8.255190 7.899041 6.597640 5.578602 6.087063 39 H 4.914922 3.940772 2.822249 3.016377 4.247944 40 H 6.472956 5.634590 4.432387 4.222828 5.321739 41 H 6.362243 6.294640 5.902191 5.570575 5.681907 42 H 6.484189 5.520691 4.811550 5.219833 6.262364 43 H 7.939610 7.069142 6.737254 7.313698 8.187601 44 H 8.543017 8.031238 7.910755 8.292899 8.818900 45 H 7.850225 7.697745 7.564256 7.578757 7.764283 6 7 8 9 10 6 C 0.000000 7 N 3.721521 0.000000 8 O 4.522134 2.334556 0.000000 9 C 4.502185 1.382853 1.213430 0.000000 10 N 5.748486 2.248922 2.332213 1.414159 0.000000 11 C 5.930414 2.331581 3.463638 2.306694 1.368843 12 C 2.530479 2.938619 3.440924 3.288338 4.237877 13 C 3.820230 4.965687 6.017901 5.892555 7.020032 14 C 6.965483 3.643158 2.915117 2.522735 1.452946 15 O 7.054201 3.507149 4.589291 3.480474 2.317854 16 C 4.689050 1.452159 3.521771 2.344535 2.336409 17 O 4.630267 2.391652 4.314616 3.244001 3.225122 18 C 5.263588 2.561054 4.753247 3.628445 3.595082 19 N 4.885823 3.345109 5.515278 4.452359 4.498101 20 C 5.198760 3.403107 5.715548 4.615561 4.658570 21 C 6.350520 5.722231 8.036231 7.005195 7.118969 22 C 5.971012 4.735735 7.068405 6.004029 6.079864 23 C 6.741662 5.358573 7.630403 6.589132 6.643265 24 C 7.724488 6.708646 8.980076 7.962901 8.037631 25 C 8.014926 7.428139 9.748965 8.731730 8.838774 26 C 7.382157 6.996828 9.321672 8.304654 8.429068 27 H 2.147158 5.297479 6.117853 6.164497 7.450604 28 H 3.847288 2.621111 3.944068 3.516294 4.436077 29 H 1.086566 4.606038 5.207177 5.277159 6.496409 30 H 3.306395 2.812740 3.735424 3.258221 3.881892 31 H 2.624253 4.006049 4.406032 4.363344 5.294254 32 H 3.189508 3.041620 2.759625 2.905733 3.876629 33 H 4.091661 5.783501 6.558374 6.601281 7.817307 34 H 4.288196 5.451138 6.809449 6.531332 7.559250 35 H 4.574465 4.973844 5.912217 5.788286 6.832430 36 H 6.841904 3.887653 2.456645 2.557066 2.059500 37 H 7.717870 4.213333 3.649830 3.220679 2.099251 38 H 7.462202 4.262404 3.669335 3.243716 2.096944 39 H 5.034316 2.659389 4.749740 3.772971 4.011641 40 H 6.339129 3.338887 5.302384 4.142450 3.754557 41 H 6.077840 5.663745 7.899198 6.897592 7.024343 42 H 6.803920 5.015846 7.171487 6.149326 6.163242 43 H 8.448593 7.344354 9.541213 8.551869 8.611801 44 H 8.917343 8.489626 10.803181 9.798974 9.913352 45 H 7.886797 7.811800 10.111274 9.115897 9.258155 11 12 13 14 15 11 C 0.000000 12 C 4.529910 0.000000 13 C 7.014145 5.872579 0.000000 14 C 2.500082 5.296670 8.247672 0.000000 15 O 1.213619 5.598292 7.991121 2.945921 0.000000 16 C 1.544738 3.700575 5.765888 3.754565 2.461857 17 O 2.420231 3.294893 6.411062 4.532177 3.055677 18 C 2.582985 4.873767 5.450014 4.929487 3.034199 19 N 3.514482 4.108101 6.307308 5.834212 3.917391 20 C 3.580814 4.875967 5.766430 6.024571 3.914689 21 C 6.016380 6.469956 6.725293 8.473903 6.184567 22 C 4.968459 6.062788 5.990968 7.431756 5.159509 23 C 5.544954 7.095428 5.934297 7.943795 5.657011 24 C 6.927085 8.287840 6.613558 9.330367 6.977849 25 C 7.703228 8.582119 7.279800 10.168341 7.756820 26 C 7.303908 7.755310 7.327286 9.779596 7.406022 27 H 7.571044 4.677272 2.742425 8.686338 8.665353 28 H 4.399926 4.690535 2.741737 5.665433 5.359112 29 H 6.714841 2.718492 4.681994 7.648780 7.823182 30 H 3.924185 1.092909 6.371641 4.987337 4.869824 31 H 5.562887 1.092763 6.333987 6.290591 6.585191 32 H 4.483757 1.096082 6.325297 4.710933 5.580544 33 H 7.928599 6.351359 1.094147 8.988832 8.953274 34 H 7.365322 6.353476 1.097203 8.860127 8.253596 35 H 6.856186 6.356648 1.093738 7.978944 7.784382 36 H 3.350764 5.241066 8.204567 1.089911 3.977357 37 H 2.819099 6.236977 8.562116 1.092921 2.966885 38 H 2.831188 5.508879 9.077480 1.092499 3.017062 39 H 3.267690 5.122571 4.552566 5.336127 3.848877 40 H 2.576286 5.787547 6.329423 4.899187 2.591735 41 H 5.975862 5.962282 7.066194 8.362424 6.187863 42 H 5.123645 7.135307 5.685017 7.401456 5.233798 43 H 7.531365 9.126655 6.881570 9.854759 7.543243 44 H 8.773480 9.599213 7.990199 11.236388 8.796324 45 H 8.144597 8.254463 8.067399 10.606144 8.242216 16 17 18 19 20 16 C 0.000000 17 O 1.455885 0.000000 18 C 1.531242 2.352066 0.000000 19 N 2.347543 1.403811 2.334322 0.000000 20 C 2.355241 2.201305 1.509058 1.286044 0.000000 21 C 4.814125 4.254535 3.912802 2.864322 2.498464 22 C 3.788598 3.608635 2.644751 2.407451 1.468732 23 C 4.487810 4.683766 3.051593 3.668628 2.492971 24 C 5.872471 5.974136 4.446349 4.835405 3.774541 25 C 6.571755 6.377495 5.291500 5.073245 4.276428 26 C 6.119608 5.639077 5.069820 4.253077 3.772470 27 H 6.232385 6.355012 6.392255 6.312668 6.304218 28 H 3.363253 4.398512 3.194018 4.650872 4.060533 29 H 5.519980 5.248769 6.177115 5.484535 5.964450 30 H 3.141578 2.420246 4.354631 3.298985 4.230295 31 H 4.700606 4.102378 5.791630 4.728471 5.594032 32 H 3.979885 3.813323 5.315980 4.857892 5.570235 33 H 6.705011 7.302407 6.497770 7.241299 6.785819 34 H 6.021906 6.552331 5.476529 6.210636 5.579207 35 H 5.757139 6.619676 5.360369 6.601401 5.923879 36 H 4.361353 5.145009 5.601702 6.484608 6.705584 37 H 4.182996 5.133573 5.095446 6.324752 6.327171 38 H 4.166220 4.637565 5.404445 5.959739 6.320094 39 H 2.195651 3.198429 1.091083 3.141043 2.183102 40 H 2.165120 2.988486 1.095770 2.995211 2.154075 41 H 4.784935 3.924337 4.208030 2.542901 2.699987 42 H 4.207358 4.733800 2.682242 3.992856 2.711913 43 H 6.561364 6.834092 5.067533 5.785326 4.641977 44 H 7.653089 7.456019 6.352600 6.138043 5.362332 45 H 6.955469 6.310644 6.023422 4.907197 4.642017 21 22 23 24 25 21 C 0.000000 22 C 1.406725 0.000000 23 C 2.420341 1.403426 0.000000 24 C 2.792637 2.429924 1.394861 0.000000 25 C 2.419846 2.807704 2.416815 1.393993 0.000000 26 C 1.389989 2.425928 2.787293 2.414978 1.398779 27 H 7.013158 6.687540 7.155817 7.872147 8.145831 28 H 5.896956 4.786904 4.834908 5.956090 6.871272 29 H 6.897605 6.698804 7.569858 8.495213 8.646994 30 H 5.846236 5.475228 6.601844 7.814467 8.070981 31 H 6.865703 6.656894 7.760376 8.866371 9.017083 32 H 7.384774 6.856867 7.817425 9.072414 9.468529 33 H 7.655072 7.008346 6.980207 7.593639 8.188981 34 H 6.159458 5.537454 5.387977 5.882619 6.467919 35 H 7.095239 6.185984 5.947182 6.662696 7.507922 36 H 9.159539 8.125544 8.641361 10.032354 10.874741 37 H 8.789444 7.652474 7.994631 9.352503 10.291756 38 H 8.672593 7.740644 8.370954 9.747252 10.491316 39 H 4.280619 2.953755 3.004743 4.332290 5.317985 40 H 4.329461 3.032413 3.180208 4.517448 5.465097 41 H 1.084433 2.152933 3.399725 3.877038 3.406253 42 H 3.408573 2.162576 1.085463 2.146559 3.395441 43 H 3.878498 3.410437 2.150501 1.085870 2.155158 44 H 3.402892 3.893607 3.401441 2.154681 1.085904 45 H 2.145345 3.407397 3.873159 3.399672 2.157519 26 27 28 29 30 26 C 0.000000 27 H 7.739829 0.000000 28 H 6.840472 4.289209 0.000000 29 H 7.899398 2.459552 4.933577 0.000000 30 H 7.183717 5.408568 4.903953 3.559652 0.000000 31 H 8.091888 4.675401 5.543233 2.355869 1.774489 32 H 8.698192 5.267877 4.956253 3.384536 1.768841 33 H 8.214375 2.556448 3.682856 4.788068 6.983271 34 H 6.592629 3.098906 3.264587 5.094118 6.734352 35 H 7.699890 3.753383 2.457725 5.517032 6.805825 36 H 10.475973 8.530505 5.774994 7.476989 5.141920 37 H 10.034039 9.304488 5.896068 8.480391 5.911928 38 H 10.001778 9.317079 6.518720 8.049151 5.060386 39 H 5.291020 5.859670 2.325246 6.037167 4.819259 40 H 5.382127 7.456414 3.978836 7.252015 5.188220 41 H 2.155284 6.953500 6.213294 6.492503 5.277579 42 H 3.872703 7.222806 4.307267 7.726853 6.695489 43 H 3.401657 8.434855 6.318523 9.269650 8.700360 44 H 2.159129 8.885167 7.800429 9.516013 9.108369 45 H 1.085867 8.214716 7.752875 8.280351 7.674981 31 32 33 34 35 31 H 0.000000 32 H 1.770541 0.000000 33 H 6.689179 6.754961 0.000000 34 H 6.767804 6.944134 1.763528 0.000000 35 H 6.953113 6.688893 1.769741 1.765689 0.000000 36 H 6.188366 4.480741 8.839202 8.926176 7.938619 37 H 7.265561 5.705396 9.342326 9.150584 8.166654 38 H 6.421551 4.930443 9.828628 9.644531 8.884274 39 H 6.038051 5.547527 5.621315 4.592001 4.359244 40 H 6.733824 6.135937 7.394989 6.333920 6.111959 41 H 6.247391 6.916297 7.942442 6.586084 7.534169 42 H 7.910599 7.736086 6.762592 5.261822 5.508172 43 H 9.748490 9.862750 7.842082 6.124887 6.801956 44 H 9.991749 10.505555 8.844843 7.098341 8.222283 45 H 8.467413 9.246390 8.886943 7.299745 8.532617 36 37 38 39 40 36 H 0.000000 37 H 1.788932 0.000000 38 H 1.788480 1.778619 0.000000 39 H 5.871125 5.438939 5.978869 0.000000 40 H 5.708031 4.862642 5.326706 1.778299 0.000000 41 H 9.023424 8.793528 8.460154 4.719789 4.714374 42 H 8.086092 7.343358 7.922177 2.429645 2.649442 43 H 10.549374 9.775862 10.336111 4.808250 5.022377 44 H 11.945543 11.334605 11.562660 6.330709 6.488112 45 H 11.295175 10.917100 10.764732 6.291215 6.364506 41 42 43 44 45 41 H 0.000000 42 H 4.301563 0.000000 43 H 4.962887 2.464418 0.000000 44 H 4.303402 4.291083 2.485326 0.000000 45 H 2.479417 4.958569 4.300419 2.487324 0.000000 Stoichiometry C20H19N3O3 Framework group C1[X(C20H19N3O3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617407 3.932011 0.320734 2 6 0 -0.356954 3.322979 -0.911432 3 6 0 -0.734726 1.985651 -1.061949 4 6 0 -1.330365 1.273093 -0.017593 5 6 0 -1.607433 1.886737 1.216669 6 6 0 -1.234281 3.229163 1.353134 7 7 0 -1.666831 -0.106917 -0.238465 8 8 0 -3.972994 0.144619 -0.500171 9 6 0 -2.971529 -0.533917 -0.404952 10 7 0 -2.938914 -1.945712 -0.479894 11 6 0 -1.667908 -2.436009 -0.346161 12 6 0 -2.307720 1.158683 2.335053 13 6 0 0.317193 4.076320 -2.033517 14 6 0 -4.115919 -2.757160 -0.739244 15 8 0 -1.303756 -3.588334 -0.457572 16 6 0 -0.761365 -1.224140 -0.036696 17 8 0 -0.366266 -1.319008 1.361338 18 6 0 0.569100 -1.225049 -0.794696 19 7 0 1.014957 -1.105866 1.493549 20 6 0 1.557524 -1.035284 0.329699 21 6 0 3.827257 -0.605521 1.281506 22 6 0 2.999223 -0.809841 0.162806 23 6 0 3.573559 -0.799457 -1.117677 24 6 0 4.943121 -0.589494 -1.278457 25 6 0 5.755643 -0.387252 -0.163951 26 6 0 5.191515 -0.397013 1.115989 27 1 0 -0.344597 4.973445 0.472096 28 1 0 -0.589504 1.488900 -2.016936 29 1 0 -1.437901 3.733929 2.293546 30 1 0 -1.821317 0.204489 2.552712 31 1 0 -2.310327 1.763345 3.245277 32 1 0 -3.349214 0.950134 2.064507 33 1 0 0.001772 5.123768 -2.056314 34 1 0 1.408273 4.068944 -1.917997 35 1 0 0.088470 3.633699 -3.007188 36 1 0 -4.966921 -2.080160 -0.812536 37 1 0 -3.995812 -3.311387 -1.673525 38 1 0 -4.270622 -3.466819 0.076847 39 1 0 0.621982 -0.440322 -1.550917 40 1 0 0.720692 -2.195239 -1.280971 41 1 0 3.385069 -0.612458 2.271665 42 1 0 2.953605 -0.960264 -1.994049 43 1 0 5.373084 -0.585802 -2.275569 44 1 0 6.821843 -0.223589 -0.288928 45 1 0 5.819893 -0.240369 1.987603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2709549 0.1647131 0.1231377 Standard basis: 6-31G(d,p) (6D, 7F) There are 485 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 485 basis functions, 861 primitive gaussians, 485 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2323.4168915056 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 485 RedAO= T NBF= 485 NBsUse= 485 1.00D-06 NBFU= 485 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1163.52921806 A.U. after 12 cycles Convg = 0.4375D-08 -V/T = 2.0094 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 -0.000002382 0.000085370 -0.000074244 2 6 -0.000003175 -0.000053804 0.000169009 3 6 -0.000052698 -0.000021517 0.000074992 4 6 0.000094604 -0.000336828 -0.000443666 5 6 -0.000067276 0.000422924 -0.000306969 6 6 -0.000024719 0.000051897 0.000006902 7 7 -0.001145156 0.000239928 0.000932463 8 8 -0.001203126 -0.000851589 -0.000294061 9 6 0.002000976 0.000843200 0.000693906 10 7 0.000534983 -0.000706308 -0.000875920 11 6 -0.001164467 -0.000670673 0.001566983 12 6 0.000247164 -0.000188355 -0.000224262 13 6 -0.000063163 -0.000131118 -0.000193945 14 6 -0.000035462 0.000517248 -0.000039673 15 8 0.000571050 0.000612246 -0.000558373 16 6 0.000185373 0.000352518 -0.000191842 17 8 -0.001167483 -0.000062881 -0.000529731 18 6 -0.000095785 0.000034547 0.000071495 19 7 0.001300835 -0.000372792 0.000240223 20 6 -0.000456575 0.000163173 0.000164728 21 6 -0.000439022 0.000103940 -0.000295481 22 6 0.000155669 -0.000025895 0.000282977 23 6 -0.000079773 0.000018912 -0.000054913 24 6 0.000100630 -0.000035213 0.000105509 25 6 -0.000056213 0.000004563 -0.000093854 26 6 0.000085841 -0.000019354 -0.000021637 27 1 -0.000020473 0.000002394 -0.000008027 28 1 -0.000075300 -0.000204397 0.000071226 29 1 0.000018269 0.000006320 -0.000027944 30 1 0.000117819 0.000308003 -0.000093825 31 1 0.000054618 0.000039835 -0.000038325 32 1 -0.000044067 0.000111811 -0.000019822 33 1 0.000030678 0.000038096 0.000049892 34 1 0.000029847 0.000011924 0.000033391 35 1 0.000020004 0.000023858 0.000069140 36 1 0.000069478 -0.000112468 0.000003887 37 1 0.000054052 -0.000190219 0.000016391 38 1 0.000111180 -0.000187391 0.000073856 39 1 0.000014659 0.000216124 -0.000087323 40 1 0.000236024 -0.000040924 -0.000166347 41 1 0.000073214 -0.000012055 0.000034771 42 1 0.000078211 -0.000012471 0.000044323 43 1 0.000025482 0.000001851 0.000003149 44 1 0.000009734 0.000012033 -0.000028431 45 1 -0.000024076 0.000013539 -0.000040597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000976 RMS 0.000408986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001785445 RMS 0.000263580 Search for a local minimum. Step number 2 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.65D-04 DEPred=-1.85D-04 R= 8.90D-01 SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3708D-01 Trust test= 8.90D-01 RLast= 1.46D-01 DXMaxT set to 4.37D-01 ITU= 1 0 Eigenvalues --- 0.00563 0.00626 0.00633 0.00673 0.00965 Eigenvalues --- 0.01101 0.01168 0.01174 0.01293 0.01396 Eigenvalues --- 0.01430 0.01520 0.01571 0.01669 0.01738 Eigenvalues --- 0.01757 0.01790 0.01828 0.02026 0.02047 Eigenvalues --- 0.02087 0.02100 0.02102 0.02121 0.02123 Eigenvalues --- 0.02123 0.02133 0.02137 0.02145 0.02152 Eigenvalues --- 0.02159 0.02170 0.04572 0.05249 0.05402 Eigenvalues --- 0.06033 0.07029 0.07120 0.07146 0.07261 Eigenvalues --- 0.07500 0.07770 0.07826 0.09175 0.12374 Eigenvalues --- 0.12949 0.15623 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16133 0.21373 0.21948 Eigenvalues --- 0.22001 0.22300 0.23214 0.23479 0.23800 Eigenvalues --- 0.24172 0.24426 0.24601 0.24943 0.24961 Eigenvalues --- 0.24988 0.24994 0.24997 0.24998 0.24999 Eigenvalues --- 0.27591 0.28338 0.28615 0.30684 0.31350 Eigenvalues --- 0.31781 0.34030 0.34134 0.34243 0.34346 Eigenvalues --- 0.34400 0.34481 0.34517 0.34547 0.34564 Eigenvalues --- 0.34749 0.34916 0.35165 0.35215 0.35265 Eigenvalues --- 0.35311 0.35314 0.35330 0.35372 0.35459 Eigenvalues --- 0.35794 0.35865 0.36271 0.37705 0.39919 Eigenvalues --- 0.40138 0.41349 0.41671 0.41815 0.41957 Eigenvalues --- 0.42280 0.45096 0.45237 0.45545 0.45786 Eigenvalues --- 0.45820 0.46157 0.46333 0.46882 0.47101 Eigenvalues --- 0.49444 0.66747 0.93188 0.97434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.01964319D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93165 0.06835 Iteration 1 RMS(Cart)= 0.03123726 RMS(Int)= 0.00019041 Iteration 2 RMS(Cart)= 0.00040549 RMS(Int)= 0.00001766 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001766 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64358 0.00006 0.00013 -0.00093 -0.00080 2.64279 R2 2.63234 0.00003 0.00010 -0.00075 -0.00065 2.63169 R3 2.05444 0.00001 -0.00003 0.00023 0.00020 2.05464 R4 2.64144 -0.00010 0.00010 -0.00103 -0.00093 2.64051 R5 2.85410 -0.00007 -0.00003 0.00004 0.00000 2.85410 R6 2.64103 0.00004 0.00009 -0.00057 -0.00048 2.64055 R7 2.05264 0.00016 -0.00003 0.00069 0.00065 2.05329 R8 2.65688 0.00107 0.00016 0.00112 0.00127 2.65816 R9 2.71649 0.00025 0.00007 0.00004 0.00011 2.71660 R10 2.64560 0.00013 0.00009 -0.00037 -0.00028 2.64532 R11 2.84794 0.00033 0.00014 -0.00009 0.00005 2.84799 R12 2.05331 0.00003 0.00000 0.00010 0.00010 2.05341 R13 2.61321 0.00099 -0.00035 0.00471 0.00437 2.61759 R14 2.74418 -0.00002 -0.00006 0.00036 0.00029 2.74448 R15 2.29305 -0.00149 0.00029 -0.00363 -0.00334 2.28971 R16 2.67237 0.00040 -0.00019 0.00245 0.00228 2.67465 R17 2.58674 0.00045 -0.00031 0.00311 0.00280 2.58954 R18 2.74567 0.00016 0.00026 -0.00161 -0.00134 2.74432 R19 2.29341 -0.00080 0.00025 -0.00269 -0.00244 2.29097 R20 2.91913 0.00037 -0.00003 0.00118 0.00112 2.92025 R21 2.06530 -0.00030 -0.00003 -0.00060 -0.00062 2.06468 R22 2.06502 0.00006 -0.00002 0.00032 0.00030 2.06532 R23 2.07130 -0.00007 -0.00001 -0.00008 -0.00010 2.07120 R24 2.06764 0.00005 -0.00001 0.00022 0.00021 2.06785 R25 2.07341 -0.00003 -0.00004 0.00020 0.00016 2.07357 R26 2.06687 0.00005 -0.00003 0.00037 0.00034 2.06721 R27 2.05963 -0.00001 -0.00009 0.00067 0.00058 2.06021 R28 2.06532 0.00010 -0.00005 0.00069 0.00063 2.06595 R29 2.06452 0.00008 -0.00004 0.00055 0.00050 2.06503 R30 2.75122 0.00035 0.00010 0.00011 0.00022 2.75144 R31 2.89363 -0.00008 0.00005 -0.00055 -0.00049 2.89313 R32 2.65282 -0.00090 0.00045 -0.00543 -0.00498 2.64784 R33 2.85171 -0.00004 -0.00004 0.00030 0.00026 2.85196 R34 2.06185 0.00009 -0.00009 0.00095 0.00086 2.06271 R35 2.07071 -0.00007 -0.00009 0.00047 0.00038 2.07109 R36 2.43027 0.00022 0.00010 -0.00049 -0.00039 2.42988 R37 2.77550 0.00007 0.00006 -0.00026 -0.00020 2.77530 R38 2.65832 0.00037 0.00013 -0.00022 -0.00008 2.65824 R39 2.62670 -0.00010 0.00005 -0.00059 -0.00054 2.62616 R40 2.04928 -0.00001 0.00001 -0.00006 -0.00005 2.04923 R41 2.65209 -0.00006 0.00007 -0.00067 -0.00060 2.65149 R42 2.63591 -0.00005 0.00005 -0.00048 -0.00043 2.63547 R43 2.05123 0.00009 -0.00004 0.00054 0.00050 2.05173 R44 2.63427 0.00018 0.00012 -0.00056 -0.00044 2.63383 R45 2.05200 0.00000 -0.00004 0.00027 0.00023 2.05223 R46 2.64331 0.00003 0.00008 -0.00055 -0.00047 2.64284 R47 2.05206 -0.00001 -0.00002 0.00016 0.00014 2.05220 R48 2.05199 0.00004 -0.00002 0.00027 0.00025 2.05224 A1 2.11248 0.00003 0.00003 -0.00033 -0.00030 2.11218 A2 2.08628 -0.00001 0.00001 -0.00005 -0.00003 2.08625 A3 2.08436 -0.00001 -0.00004 0.00036 0.00032 2.08468 A4 2.04998 0.00003 0.00003 -0.00038 -0.00035 2.04963 A5 2.11804 0.00001 0.00001 0.00007 0.00008 2.11811 A6 2.11514 -0.00004 -0.00004 0.00031 0.00027 2.11541 A7 2.12060 0.00020 -0.00009 0.00147 0.00138 2.12198 A8 2.08988 0.00002 0.00002 0.00022 0.00023 2.09011 A9 2.07236 -0.00022 0.00008 -0.00166 -0.00157 2.07079 A10 2.11468 -0.00020 0.00009 -0.00127 -0.00118 2.11350 A11 2.06508 -0.00159 -0.00012 -0.00509 -0.00521 2.05987 A12 2.10338 0.00179 0.00003 0.00635 0.00638 2.10976 A13 2.03931 -0.00023 -0.00003 -0.00054 -0.00057 2.03874 A14 2.13198 0.00082 0.00015 0.00172 0.00186 2.13384 A15 2.11151 -0.00059 -0.00013 -0.00138 -0.00152 2.10999 A16 2.12894 0.00016 -0.00003 0.00097 0.00094 2.12988 A17 2.08294 -0.00007 0.00000 -0.00028 -0.00028 2.08266 A18 2.07130 -0.00009 0.00003 -0.00069 -0.00066 2.07064 A19 2.13621 0.00017 0.00014 -0.00008 0.00009 2.13630 A20 2.17887 -0.00008 0.00017 -0.00137 -0.00116 2.17771 A21 1.94707 -0.00008 0.00005 -0.00061 -0.00063 1.94644 A22 2.23376 0.00001 -0.00032 0.00254 0.00222 2.23598 A23 1.86804 0.00002 0.00034 -0.00233 -0.00205 1.86599 A24 2.18112 -0.00002 -0.00001 0.00004 0.00003 2.18115 A25 1.95392 -0.00020 -0.00024 0.00077 0.00046 1.95438 A26 2.15116 -0.00006 0.00025 -0.00210 -0.00184 2.14932 A27 2.17679 0.00025 0.00002 0.00080 0.00083 2.17762 A28 2.22652 -0.00038 -0.00015 0.00029 0.00008 2.22660 A29 1.85822 0.00015 0.00031 -0.00255 -0.00244 1.85579 A30 2.19838 0.00023 -0.00016 0.00252 0.00230 2.20069 A31 1.94203 0.00017 0.00008 0.00063 0.00072 1.94275 A32 1.93043 -0.00003 -0.00002 -0.00037 -0.00038 1.93005 A33 1.92866 -0.00007 0.00025 -0.00226 -0.00201 1.92665 A34 1.89471 -0.00008 0.00009 -0.00122 -0.00113 1.89358 A35 1.88171 0.00005 -0.00033 0.00343 0.00309 1.88480 A36 1.88453 -0.00004 -0.00008 -0.00014 -0.00022 1.88431 A37 1.94369 0.00001 -0.00004 0.00031 0.00028 1.94396 A38 1.94152 0.00005 -0.00016 0.00160 0.00144 1.94296 A39 1.94570 0.00003 -0.00003 0.00031 0.00028 1.94599 A40 1.87057 -0.00001 0.00000 0.00006 0.00006 1.87063 A41 1.88450 -0.00006 0.00024 -0.00241 -0.00217 1.88233 A42 1.87440 -0.00002 0.00000 0.00000 -0.00001 1.87439 A43 1.87299 0.00016 0.00029 -0.00106 -0.00077 1.87222 A44 1.92493 0.00010 -0.00006 0.00093 0.00087 1.92579 A45 1.92213 0.00021 -0.00001 0.00114 0.00114 1.92327 A46 1.92124 -0.00008 -0.00025 0.00166 0.00141 1.92264 A47 1.92107 -0.00013 -0.00026 0.00145 0.00119 1.92225 A48 1.90152 -0.00024 0.00029 -0.00402 -0.00373 1.89779 A49 1.78218 0.00008 -0.00005 -0.00026 -0.00037 1.78181 A50 1.93133 0.00030 0.00021 0.00223 0.00244 1.93377 A51 2.06400 -0.00029 -0.00021 -0.00080 -0.00098 2.06301 A52 1.87603 -0.00005 -0.00025 0.00173 0.00149 1.87752 A53 1.99355 0.00008 0.00028 -0.00230 -0.00199 1.99156 A54 1.81266 -0.00009 0.00001 -0.00019 -0.00018 1.81248 A55 1.92576 -0.00007 -0.00011 0.00075 0.00064 1.92641 A56 1.77235 0.00010 0.00014 -0.00047 -0.00033 1.77203 A57 1.96577 -0.00009 0.00008 -0.00112 -0.00105 1.96472 A58 1.91815 -0.00017 0.00025 -0.00400 -0.00374 1.91440 A59 1.97603 -0.00001 0.00006 -0.00105 -0.00100 1.97503 A60 1.92984 0.00000 -0.00010 0.00147 0.00138 1.93122 A61 1.89918 0.00015 -0.00039 0.00463 0.00424 1.90341 A62 1.91580 0.00041 0.00001 0.00133 0.00134 1.91714 A63 1.97259 -0.00036 -0.00004 -0.00078 -0.00083 1.97176 A64 2.18655 0.00012 -0.00012 0.00124 0.00112 2.18767 A65 2.12396 0.00024 0.00016 -0.00045 -0.00029 2.12367 A66 2.09997 0.00000 0.00001 -0.00008 -0.00007 2.09990 A67 2.07735 -0.00008 0.00027 -0.00255 -0.00228 2.07507 A68 2.10586 0.00008 -0.00028 0.00263 0.00235 2.10821 A69 2.10566 0.00009 0.00014 -0.00073 -0.00059 2.10507 A70 2.10194 -0.00009 -0.00022 0.00133 0.00111 2.10305 A71 2.07559 0.00000 0.00008 -0.00060 -0.00052 2.07506 A72 2.10377 -0.00001 -0.00010 0.00076 0.00065 2.10442 A73 2.09649 -0.00004 0.00010 -0.00096 -0.00086 2.09563 A74 2.08291 0.00004 0.00001 0.00020 0.00021 2.08312 A75 2.09669 0.00001 0.00004 -0.00027 -0.00023 2.09646 A76 2.08879 -0.00003 -0.00006 0.00029 0.00023 2.08902 A77 2.09771 0.00002 0.00002 -0.00003 0.00000 2.09771 A78 2.08920 0.00004 0.00006 -0.00032 -0.00026 2.08894 A79 2.09688 0.00000 0.00000 0.00006 0.00006 2.09694 A80 2.09711 -0.00004 -0.00006 0.00026 0.00020 2.09730 A81 2.10115 -0.00004 -0.00009 0.00052 0.00043 2.10158 A82 2.08752 0.00002 0.00004 -0.00021 -0.00017 2.08734 A83 2.09451 0.00002 0.00005 -0.00030 -0.00025 2.09426 D1 -0.00391 -0.00003 0.00005 -0.00165 -0.00160 -0.00552 D2 -3.13663 -0.00002 0.00007 -0.00133 -0.00126 -3.13789 D3 -3.13336 -0.00001 -0.00002 0.00019 0.00017 -3.13319 D4 0.01711 0.00000 0.00000 0.00051 0.00051 0.01763 D5 0.01279 0.00002 -0.00003 0.00191 0.00187 0.01466 D6 -3.12461 0.00006 -0.00006 0.00362 0.00357 -3.12105 D7 -3.14093 0.00000 0.00004 0.00006 0.00010 -3.14084 D8 0.00484 0.00004 0.00002 0.00178 0.00179 0.00664 D9 -0.01778 -0.00002 -0.00001 -0.00085 -0.00085 -0.01863 D10 3.09534 0.00007 0.00031 0.00049 0.00080 3.09614 D11 3.11495 -0.00003 -0.00003 -0.00117 -0.00120 3.11375 D12 -0.05512 0.00006 0.00028 0.00017 0.00045 -0.05466 D13 -0.63202 -0.00003 0.00012 -0.00144 -0.00133 -0.63335 D14 1.45346 -0.00001 -0.00002 -0.00008 -0.00010 1.45336 D15 -2.73804 0.00002 -0.00015 0.00121 0.00106 -2.73698 D16 2.51878 -0.00002 0.00014 -0.00110 -0.00097 2.51781 D17 -1.67892 0.00001 0.00000 0.00026 0.00026 -1.67866 D18 0.41277 0.00003 -0.00013 0.00154 0.00142 0.41418 D19 0.03138 0.00007 -0.00005 0.00315 0.00310 0.03448 D20 -3.11992 0.00004 -0.00011 0.00215 0.00204 -3.11787 D21 -3.08202 -0.00002 -0.00036 0.00180 0.00144 -3.08057 D22 0.04987 -0.00004 -0.00042 0.00080 0.00038 0.05026 D23 -0.02175 -0.00007 0.00007 -0.00282 -0.00275 -0.02450 D24 3.09005 -0.00021 0.00004 -0.01055 -0.01052 3.07953 D25 3.12977 -0.00003 0.00012 -0.00173 -0.00160 3.12816 D26 -0.04162 -0.00016 0.00010 -0.00946 -0.00937 -0.05099 D27 -1.86481 -0.00041 0.00076 -0.03748 -0.03672 -1.90153 D28 1.51446 -0.00044 -0.00138 -0.02596 -0.02733 1.48713 D29 1.26714 -0.00045 0.00071 -0.03852 -0.03782 1.22932 D30 -1.63677 -0.00047 -0.00144 -0.02700 -0.02843 -1.66520 D31 0.00011 0.00003 -0.00002 0.00037 0.00034 0.00046 D32 3.13755 -0.00001 0.00000 -0.00134 -0.00134 3.13621 D33 -3.11206 0.00014 0.00000 0.00794 0.00793 -3.10412 D34 0.02538 0.00010 0.00002 0.00624 0.00625 0.03163 D35 0.90553 0.00014 -0.00037 0.01162 0.01126 0.91679 D36 3.01297 0.00013 -0.00021 0.01025 0.01005 3.02301 D37 -1.18433 0.00001 -0.00016 0.00840 0.00823 -1.17610 D38 -2.26707 0.00001 -0.00039 0.00359 0.00320 -2.26387 D39 -0.15963 0.00000 -0.00023 0.00223 0.00199 -0.15764 D40 1.92625 -0.00012 -0.00019 0.00037 0.00018 1.92643 D41 0.11214 -0.00017 -0.00045 -0.00738 -0.00783 0.10431 D42 -3.05372 0.00009 0.00009 0.00407 0.00417 -3.04955 D43 3.04443 -0.00015 0.00145 -0.01763 -0.01619 3.02824 D44 -0.12144 0.00011 0.00199 -0.00618 -0.00418 -0.12562 D45 3.09010 0.00015 -0.00059 0.01244 0.01186 3.10195 D46 1.09753 0.00004 -0.00036 0.00969 0.00935 1.10688 D47 -0.98909 0.00013 -0.00039 0.00868 0.00829 -0.98080 D48 0.16393 0.00009 -0.00254 0.02280 0.02026 0.18420 D49 -1.82863 -0.00001 -0.00231 0.02005 0.01776 -1.81088 D50 2.36793 0.00007 -0.00234 0.01904 0.01670 2.38463 D51 0.01716 -0.00032 -0.00049 -0.01612 -0.01661 0.00055 D52 -3.07173 -0.00018 -0.00098 -0.00557 -0.00655 -3.07828 D53 3.13540 -0.00007 0.00002 -0.00506 -0.00504 3.13036 D54 0.04652 0.00007 -0.00046 0.00549 0.00502 0.05153 D55 -3.04563 -0.00002 -0.00245 0.00423 0.00180 -3.04383 D56 0.08476 0.00037 -0.00107 0.02988 0.02880 0.11356 D57 0.04234 -0.00017 -0.00195 -0.00660 -0.00854 0.03379 D58 -3.11046 0.00022 -0.00057 0.01905 0.01846 -3.09200 D59 -0.03954 -0.00008 0.00025 -0.00586 -0.00562 -0.04516 D60 2.05330 -0.00003 0.00008 -0.00396 -0.00389 2.04941 D61 -2.13057 -0.00013 0.00039 -0.00763 -0.00724 -2.13781 D62 -3.12165 0.00008 -0.00030 0.00606 0.00576 -3.11589 D63 -1.02881 0.00013 -0.00047 0.00796 0.00749 -1.02132 D64 1.07050 0.00003 -0.00015 0.00429 0.00414 1.07464 D65 -0.14652 -0.00031 0.00211 -0.03115 -0.02902 -0.17554 D66 1.88646 0.00004 0.00222 -0.02808 -0.02586 1.86060 D67 -2.39566 -0.00005 0.00223 -0.02847 -0.02623 -2.42190 D68 2.98411 0.00007 0.00347 -0.00605 -0.00256 2.98155 D69 -1.26610 0.00042 0.00358 -0.00298 0.00060 -1.26550 D70 0.73496 0.00033 0.00359 -0.00337 0.00023 0.73519 D71 -2.02781 0.00019 0.00004 -0.00343 -0.00342 -2.03124 D72 2.32286 -0.00003 0.00013 -0.00510 -0.00495 2.31791 D73 0.20430 -0.00005 -0.00009 -0.00319 -0.00327 0.20102 D74 1.95118 0.00013 0.00016 0.00440 0.00457 1.95575 D75 -0.16779 0.00013 -0.00003 0.00649 0.00647 -0.16131 D76 -2.28840 0.00012 0.00023 0.00418 0.00443 -2.28397 D77 -2.23414 0.00008 0.00017 0.00133 0.00148 -2.23265 D78 1.93008 0.00007 -0.00003 0.00343 0.00339 1.93347 D79 -0.19053 0.00006 0.00024 0.00112 0.00134 -0.18919 D80 -0.19614 0.00001 0.00001 0.00215 0.00216 -0.19398 D81 -2.31510 0.00000 -0.00018 0.00425 0.00407 -2.31104 D82 1.84747 -0.00001 0.00008 0.00194 0.00202 1.84949 D83 -0.12379 0.00007 0.00010 0.00325 0.00335 -0.12045 D84 0.14073 0.00004 0.00003 -0.00021 -0.00019 0.14054 D85 -3.01506 0.00001 0.00000 -0.00001 -0.00001 -3.01507 D86 2.25253 -0.00001 0.00023 -0.00237 -0.00214 2.25039 D87 -0.90326 -0.00004 0.00021 -0.00217 -0.00196 -0.90522 D88 -1.89436 0.00018 -0.00030 0.00400 0.00370 -1.89066 D89 1.23303 0.00015 -0.00032 0.00420 0.00388 1.23691 D90 -0.01858 -0.00005 -0.00007 -0.00183 -0.00190 -0.02047 D91 3.13664 -0.00002 -0.00004 -0.00204 -0.00208 3.13456 D92 3.10870 0.00002 0.00003 -0.00056 -0.00054 3.10816 D93 -0.03666 0.00002 0.00006 -0.00040 -0.00034 -0.03700 D94 -0.04825 -0.00003 0.00000 -0.00035 -0.00035 -0.04860 D95 3.08957 -0.00002 0.00003 -0.00019 -0.00016 3.08942 D96 3.13801 0.00001 -0.00001 0.00038 0.00036 3.13838 D97 0.00013 0.00000 -0.00004 0.00021 0.00017 0.00030 D98 -0.00452 0.00000 -0.00008 0.00085 0.00077 -0.00376 D99 3.14078 0.00000 -0.00011 0.00069 0.00058 3.14135 D100 0.00067 0.00000 0.00001 -0.00002 0.00000 0.00066 D101 3.14144 0.00000 -0.00004 0.00015 0.00011 3.14155 D102 -3.13996 0.00000 0.00008 -0.00050 -0.00041 -3.14038 D103 0.00081 0.00000 0.00003 -0.00033 -0.00030 0.00051 D104 -3.13827 -0.00001 0.00001 -0.00036 -0.00035 -3.13862 D105 -0.00192 0.00000 0.00010 -0.00092 -0.00081 -0.00273 D106 -0.00038 0.00000 0.00004 -0.00020 -0.00016 -0.00054 D107 3.13597 0.00001 0.00014 -0.00076 -0.00062 3.13535 D108 -0.00017 0.00000 -0.00001 -0.00001 -0.00002 -0.00019 D109 3.13990 0.00001 0.00007 -0.00026 -0.00019 3.13971 D110 -3.13657 -0.00001 -0.00010 0.00055 0.00044 -3.13612 D111 0.00351 0.00000 -0.00003 0.00030 0.00027 0.00378 D112 0.00097 0.00000 -0.00002 0.00021 0.00019 0.00116 D113 -3.14139 0.00001 0.00006 -0.00007 -0.00001 -3.14140 D114 -3.13910 -0.00001 -0.00010 0.00046 0.00036 -3.13874 D115 0.00173 0.00000 -0.00002 0.00018 0.00016 0.00189 D116 -0.00122 0.00000 0.00002 -0.00020 -0.00018 -0.00140 D117 3.14120 0.00000 0.00008 -0.00037 -0.00029 3.14090 D118 3.14114 -0.00001 -0.00006 0.00008 0.00002 3.14116 D119 0.00037 0.00000 0.00000 -0.00009 -0.00009 0.00028 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.136773 0.001800 NO RMS Displacement 0.031238 0.001200 NO Predicted change in Energy=-8.241701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611106 3.926687 -0.309392 2 6 0 0.329033 3.306720 0.912036 3 6 0 0.712407 1.971196 1.059824 4 6 0 1.333488 1.269190 0.023513 5 6 0 1.634753 1.895249 -1.199563 6 6 0 1.255605 3.236172 -1.332735 7 7 0 1.668707 -0.110537 0.248396 8 8 0 3.981629 0.131286 0.473105 9 6 0 2.976276 -0.541227 0.401559 10 7 0 2.938044 -1.953931 0.479426 11 6 0 1.660034 -2.438553 0.381346 12 6 0 2.373769 1.186573 -2.305436 13 6 0 -0.373766 4.046837 2.025312 14 6 0 4.116346 -2.768153 0.719490 15 8 0 1.293439 -3.587388 0.505969 16 6 0 0.759643 -1.226225 0.053308 17 8 0 0.367609 -1.335283 -1.344674 18 6 0 -0.572571 -1.214447 0.807608 19 7 0 -1.010628 -1.123869 -1.482754 20 6 0 -1.557350 -1.037084 -0.322178 21 6 0 -3.821343 -0.614324 -1.289225 22 6 0 -2.999097 -0.806308 -0.164146 23 6 0 -3.579921 -0.777995 1.112787 24 6 0 -4.949419 -0.562497 1.264570 25 6 0 -5.755919 -0.372399 0.143858 26 6 0 -5.185513 -0.400223 -1.132756 27 1 0 0.334782 4.967631 -0.458488 28 1 0 0.550042 1.465282 2.007605 29 1 0 1.478488 3.750427 -2.263652 30 1 0 1.900731 0.232963 -2.551593 31 1 0 2.399776 1.803627 -3.207128 32 1 0 3.408032 0.983761 -2.004691 33 1 0 -0.065287 5.096008 2.063758 34 1 0 -1.462353 4.033916 1.888008 35 1 0 -0.161823 3.599067 3.000627 36 1 0 4.971116 -2.093372 0.770624 37 1 0 4.013491 -3.317785 1.658923 38 1 0 4.251378 -3.485386 -0.093823 39 1 0 -0.625406 -0.418034 1.552184 40 1 0 -0.724075 -2.179496 1.304483 41 1 0 -3.372419 -0.635982 -2.276106 42 1 0 -2.964134 -0.929727 1.994030 43 1 0 -5.384217 -0.545138 2.259573 44 1 0 -6.822345 -0.204380 0.261540 45 1 0 -5.809406 -0.253325 -2.009438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398503 0.000000 3 C 2.389343 1.397298 0.000000 4 C 2.773978 2.439249 1.397317 0.000000 5 C 2.442744 2.855873 2.441581 1.406637 0.000000 6 C 1.392631 2.429508 2.760356 2.390500 1.399843 7 N 4.210561 3.729986 2.430336 1.437564 2.474049 8 O 5.135932 4.859784 3.797014 2.917123 3.378936 9 C 5.105070 4.698423 3.445386 2.473718 3.209313 10 N 6.373268 5.888000 4.549389 3.629182 4.397017 11 C 6.487962 5.921264 4.561164 3.739256 4.613215 12 C 3.820916 4.362121 3.834153 2.552061 1.507090 13 C 2.536780 1.510325 2.533816 3.825864 4.366154 14 C 7.626676 7.161348 5.845002 4.952658 5.620355 15 O 7.588921 6.973070 5.616245 4.880647 5.751926 16 C 5.167797 4.633620 3.352433 2.560719 3.475501 17 O 5.368373 5.161630 4.102840 3.096472 3.473191 18 C 5.392591 4.611372 3.444285 3.227432 4.309435 19 N 5.432763 5.211509 4.360387 3.672934 4.024091 20 C 5.416770 4.893911 4.013910 3.714209 4.422433 21 C 6.420862 6.119294 5.723446 5.642977 6.006246 22 C 5.954487 5.399224 4.794570 4.807723 5.462881 23 C 6.459206 5.657307 5.097542 5.433146 6.299685 24 C 7.317757 6.554172 6.206271 6.661097 7.447402 25 C 7.695882 7.152109 6.940510 7.277980 7.846595 26 C 7.280170 6.952180 6.724321 6.827976 7.196505 27 H 1.087267 2.153368 3.380310 3.861115 3.417403 28 H 3.380935 2.154068 1.086555 2.142163 3.412829 29 H 2.145356 3.406335 3.846821 3.377675 2.144386 30 H 4.509346 4.890291 4.180419 2.833144 2.159149 31 H 4.012929 4.849204 4.591533 3.443782 2.150342 32 H 4.399733 4.835667 4.199127 2.915273 2.150246 33 H 2.730689 2.164140 3.373002 4.556722 4.876911 34 H 3.023127 2.165732 3.109708 4.351641 4.868168 35 H 3.414818 2.165322 2.679732 4.065402 4.875683 36 H 7.511141 7.122495 5.894145 5.009724 5.560760 37 H 8.242140 7.616899 6.263337 5.558536 6.403520 38 H 8.260561 7.907544 6.605263 5.579771 6.084457 39 H 4.885799 3.898017 2.782190 3.003468 4.246376 40 H 6.455445 5.600144 4.399043 4.215196 5.332717 41 H 6.368232 6.277730 5.883163 5.573462 5.712954 42 H 6.455452 5.473860 4.775463 5.214185 6.271307 43 H 7.908268 7.020961 6.703742 7.308851 8.196771 44 H 8.523373 7.993321 7.883076 8.291301 8.835484 45 H 7.847652 7.673941 7.543402 7.581021 7.790236 6 7 8 9 10 6 C 0.000000 7 N 3.724391 0.000000 8 O 4.509166 2.336361 0.000000 9 C 4.498580 1.385168 1.211663 0.000000 10 N 5.749060 2.250043 2.331789 1.415365 0.000000 11 C 5.941729 2.331826 3.464433 2.309275 1.370324 12 C 2.529287 2.949859 3.379221 3.267435 4.235166 13 C 3.819490 4.961137 6.058907 5.908442 7.026170 14 C 6.960415 3.643596 2.913005 2.521912 1.452234 15 O 7.067053 3.506518 4.588680 3.481658 2.318105 16 C 4.698945 1.452314 3.521400 2.346053 2.335929 17 O 4.656918 2.393895 4.303055 3.238055 3.212040 18 C 5.266052 2.560207 4.760633 3.634888 3.602632 19 N 4.916124 3.347022 5.506671 4.448090 4.486776 20 C 5.214850 3.404627 5.716455 4.617731 4.657440 21 C 6.372097 5.723524 8.034184 7.005121 7.114210 22 C 5.984124 4.737371 7.072178 6.007943 6.081189 23 C 6.743621 5.361041 7.642841 6.598911 6.653408 24 C 7.725167 6.710921 8.992851 7.972570 8.047646 25 C 8.022692 7.429978 9.756124 8.737628 8.843011 26 C 7.399416 6.997987 9.321898 8.305949 8.426465 27 H 2.147131 5.297814 6.128425 6.169658 7.454172 28 H 3.846003 2.613319 3.988738 3.534413 4.441723 29 H 1.086620 4.610164 5.182059 5.269252 6.495728 30 H 3.304704 2.830507 3.672774 3.236862 3.878866 31 H 2.621958 4.017354 4.340864 4.342040 5.291470 32 H 3.187134 3.049450 2.682386 2.881326 3.875792 33 H 4.091444 5.780172 6.599710 6.617585 7.825072 34 H 4.289158 5.446866 6.846124 6.545448 7.563194 35 H 4.573710 4.968579 5.965071 5.809033 6.841156 36 H 6.828849 3.887192 2.452898 2.554359 2.058549 37 H 7.714292 4.215927 3.647365 3.219636 2.099499 38 H 7.462499 4.263439 3.670761 3.246438 2.097335 39 H 5.021372 2.656571 4.763500 3.783018 4.025911 40 H 6.340624 3.334863 5.307971 4.146299 3.760680 41 H 6.107547 5.662345 7.888528 6.890921 7.010841 42 H 6.799138 5.018119 7.189060 6.162415 6.178893 43 H 8.443353 7.346934 9.558665 8.564465 8.626334 44 H 8.923698 8.491580 10.811257 9.805409 9.918346 45 H 7.908786 7.812834 10.108181 9.115043 9.252264 11 12 13 14 15 11 C 0.000000 12 C 4.568343 0.000000 13 C 6.992800 5.872430 0.000000 14 C 2.501289 5.275094 8.265008 0.000000 15 O 1.212330 5.644628 7.960488 2.947125 0.000000 16 C 1.545332 3.740411 5.742700 3.753504 2.462708 17 O 2.422130 3.362663 6.393251 4.512972 3.058434 18 C 2.581600 4.912928 5.404020 4.940416 3.033781 19 N 3.512221 4.179603 6.280789 5.817165 3.915696 20 C 3.579193 4.932713 5.723446 6.022666 3.913678 21 C 6.013660 6.531105 6.678201 8.466453 6.182462 22 C 4.966818 6.117548 5.936254 7.433652 5.158423 23 C 5.545231 7.140742 5.864396 7.959142 5.657787 24 C 6.927087 8.332663 6.539212 9.346129 6.978446 25 C 7.702061 8.632570 7.213674 10.175097 7.756335 26 C 7.301287 7.812544 7.273420 9.775607 7.404070 27 H 7.570547 4.676011 2.742110 8.690812 8.662422 28 H 4.372269 4.691054 2.741926 5.683286 5.323254 29 H 6.732938 2.715994 4.681230 7.638673 7.845291 30 H 3.974552 1.092579 6.377071 4.961414 4.930779 31 H 5.605395 1.092923 6.332689 6.266268 6.638834 32 H 4.523373 1.096030 6.318651 4.690387 5.627640 33 H 7.910554 6.350003 1.094257 9.007671 8.926042 34 H 7.342492 6.356742 1.097288 8.874427 8.221235 35 H 6.828811 6.356388 1.093918 8.002988 7.745079 36 H 3.351709 5.192918 8.236757 1.090218 3.978371 37 H 2.818513 6.220456 8.580205 1.093256 2.966593 38 H 2.834909 5.499441 9.089393 1.092765 3.019860 39 H 3.267506 5.143058 4.496915 5.357299 3.849849 40 H 2.569682 5.827399 6.277700 4.911050 2.586532 41 H 5.969664 6.028369 7.030142 8.342742 6.182311 42 H 5.124473 7.173377 5.610452 7.425460 5.234922 43 H 7.532212 9.166486 6.800421 9.877972 7.544634 44 H 8.772493 9.648452 7.922620 11.244448 8.796047 45 H 8.141474 8.314161 8.019774 10.596791 8.239761 16 17 18 19 20 16 C 0.000000 17 O 1.456000 0.000000 18 C 1.530981 2.351778 0.000000 19 N 2.346022 1.401177 2.333637 0.000000 20 C 2.354829 2.199975 1.509194 1.285836 0.000000 21 C 4.812718 4.250903 3.912976 2.863077 2.497913 22 C 3.788370 3.606684 2.645546 2.406987 1.468627 23 C 4.489457 4.683234 3.054142 3.668478 2.493400 24 C 5.873762 5.972950 4.448668 4.834977 3.774802 25 C 6.571892 6.374988 5.293081 5.072314 4.276328 26 C 6.118325 5.635282 5.070227 4.251568 3.771762 27 H 6.229470 6.364992 6.375294 6.321836 6.297249 28 H 3.332781 4.371982 3.143438 4.617575 4.016321 29 H 5.536435 5.286116 6.187848 5.528495 5.992153 30 H 3.196377 2.503301 4.415479 3.385176 4.306001 31 H 4.743468 4.177463 5.836242 4.813995 5.661398 32 H 4.016636 3.880433 5.346620 4.923319 5.618691 33 H 6.685287 7.291524 6.454231 7.222069 6.747871 34 H 5.997706 6.528958 5.431785 6.178093 5.532539 35 H 5.728808 6.596193 5.305466 6.567138 5.872174 36 H 4.359242 5.122642 5.613051 6.465207 6.703046 37 H 4.188096 5.122926 5.116711 6.318637 6.337242 38 H 4.161450 4.612074 5.407423 5.932503 6.307745 39 H 2.195032 3.196750 1.091539 3.139657 2.182882 40 H 2.162310 2.987056 1.095973 2.994187 2.155337 41 H 4.780009 3.917192 4.205123 2.538799 2.696885 42 H 4.209611 4.734124 2.684815 3.992731 2.712081 43 H 6.563421 6.833624 5.070317 5.785173 4.642451 44 H 7.653370 7.453476 6.354377 6.137107 5.362303 45 H 6.953694 6.306192 6.023616 4.905458 4.641240 21 22 23 24 25 21 C 0.000000 22 C 1.406680 0.000000 23 C 2.419656 1.403109 0.000000 24 C 2.792331 2.429903 1.394633 0.000000 25 C 2.419678 2.807706 2.416257 1.393763 0.000000 26 C 1.389705 2.425597 2.786233 2.414382 1.398528 27 H 7.008689 6.673812 7.127835 7.840538 8.122524 28 H 5.856865 4.740571 4.784307 5.908304 6.827575 29 H 6.934607 6.724621 7.582509 8.506918 8.667782 30 H 5.920608 5.548721 6.669878 7.881651 8.139793 31 H 6.944578 6.724532 7.815575 8.922180 9.081826 32 H 7.438389 6.902410 7.852003 9.106370 9.509650 33 H 7.613038 6.957596 6.910927 7.517455 8.122364 34 H 6.104570 5.477288 5.314090 5.803044 6.394715 35 H 7.039005 6.121540 5.865664 6.576746 7.431527 36 H 9.150842 8.127400 8.658379 10.050103 10.882273 37 H 8.796869 7.668604 8.025504 9.385142 10.315624 38 H 8.651058 7.729928 8.373477 9.749008 10.482994 39 H 4.280905 2.954819 3.008621 4.335975 5.320492 40 H 4.332454 3.036156 3.186975 4.524357 5.471024 41 H 1.084405 2.151454 3.398208 3.876688 3.406872 42 H 3.407939 2.161985 1.085728 2.146701 3.395264 43 H 3.878315 3.410487 2.150540 1.085994 2.155052 44 H 3.402784 3.893681 3.401024 2.154569 1.085976 45 H 2.145093 3.407159 3.872231 3.399161 2.157250 26 27 28 29 30 26 C 0.000000 27 H 7.729304 0.000000 28 H 6.799894 4.288870 0.000000 29 H 7.931943 2.459321 4.932296 0.000000 30 H 7.254577 5.408361 4.912155 3.554399 0.000000 31 H 8.166798 4.672274 5.543414 2.351372 1.773628 32 H 8.747840 5.263728 4.949595 3.382994 1.770524 33 H 8.163514 2.557003 3.682927 4.787516 6.986838 34 H 6.530583 3.099607 3.265259 5.095605 6.742969 35 H 7.636533 3.753007 2.458838 5.515992 6.812631 36 H 10.471233 8.536046 5.808618 7.453541 5.086868 37 H 10.046259 9.309374 5.915640 8.471863 5.899153 38 H 9.982610 9.323422 6.528783 8.046991 5.039076 39 H 5.291861 5.828392 2.266267 6.030178 4.862731 40 H 5.386128 7.437114 3.924559 7.262703 5.251561 41 H 2.156418 6.960427 6.176665 6.540033 5.351362 42 H 3.871910 7.188639 4.252727 7.731015 6.758805 43 H 3.401232 8.395560 6.270622 9.274058 8.764886 44 H 2.159082 8.859606 7.758132 9.535246 9.175895 45 H 1.085999 8.210656 7.715752 8.319138 7.744458 31 32 33 34 35 31 H 0.000000 32 H 1.770485 0.000000 33 H 6.685698 6.747355 0.000000 34 H 6.771310 6.940980 1.763724 0.000000 35 H 6.951376 6.681085 1.768580 1.765897 0.000000 36 H 6.133588 4.428809 8.872697 8.954425 7.982722 37 H 7.246474 5.682600 9.359073 9.169779 8.190010 38 H 6.410519 4.933145 9.845257 9.649574 8.901766 39 H 6.061234 5.557428 5.565977 4.542369 4.295346 40 H 6.780734 6.166939 7.344621 6.284269 6.048539 41 H 6.335356 6.976514 7.913738 6.541875 7.489157 42 H 7.955803 7.762455 6.687127 5.186939 5.419978 43 H 9.797554 9.890658 7.755765 6.040431 6.707980 44 H 10.055410 10.545525 8.774961 7.024106 8.144407 45 H 8.547291 9.300085 8.843144 7.243438 8.475663 36 37 38 39 40 36 H 0.000000 37 H 1.790337 0.000000 38 H 1.789691 1.776738 0.000000 39 H 5.893950 5.471683 5.991745 0.000000 40 H 5.720806 4.885270 5.330642 1.781527 0.000000 41 H 9.001174 8.787957 8.426371 4.716925 4.713468 42 H 8.112890 7.382572 7.934364 2.434483 2.656173 43 H 10.575770 9.816581 10.345444 4.812778 5.029934 44 H 11.954630 11.360516 11.555025 6.333519 6.494437 45 H 11.284245 10.924152 10.739422 6.291752 6.368108 41 42 43 44 45 41 H 0.000000 42 H 4.299656 0.000000 43 H 4.962657 2.464797 0.000000 44 H 4.304406 4.291089 2.485250 0.000000 45 H 2.481218 4.957908 4.300046 2.487123 0.000000 Stoichiometry C20H19N3O3 Framework group C1[X(C20H19N3O3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589984 3.932322 0.303684 2 6 0 -0.310107 3.307916 -0.915987 3 6 0 -0.700548 1.974131 -1.060949 4 6 0 -1.326391 1.277972 -0.023559 5 6 0 -1.625428 1.908578 1.197727 6 6 0 -1.239170 3.247749 1.328056 7 7 0 -1.668843 -0.100460 -0.245465 8 8 0 -3.980212 0.153306 -0.472968 9 6 0 -2.978574 -0.524451 -0.398851 10 7 0 -2.947897 -1.937523 -0.473304 11 6 0 -1.672616 -2.428801 -0.372840 12 6 0 -2.369305 1.206553 2.304583 13 6 0 0.397731 4.041559 -2.030355 14 6 0 -4.130352 -2.745945 -0.712550 15 8 0 -1.312114 -3.579893 -0.494365 16 6 0 -0.766003 -1.220569 -0.046837 17 8 0 -0.375886 -1.328391 1.351776 18 6 0 0.566968 -1.217789 -0.799886 19 7 0 1.003341 -1.124089 1.490672 20 6 0 1.551622 -1.043038 0.330416 21 6 0 3.816949 -0.630190 1.298621 22 6 0 2.994743 -0.820428 0.173216 23 6 0 3.576919 -0.798310 -1.103223 24 6 0 4.947704 -0.590572 -1.254208 25 6 0 5.754158 -0.402146 -0.133181 26 6 0 5.182402 -0.423831 1.142948 27 1 0 -0.308183 4.972113 0.450556 28 1 0 -0.540021 1.465079 -2.007363 29 1 0 -1.460152 3.765429 2.257527 30 1 0 -1.901658 0.250996 2.553472 31 1 0 -2.392833 1.825896 3.204771 32 1 0 -3.404364 1.008607 2.003331 33 1 0 0.094960 5.092285 -2.071605 34 1 0 1.486102 4.023091 -1.891977 35 1 0 0.184296 3.592605 -3.004800 36 1 0 -4.981417 -2.066684 -0.766117 37 1 0 -4.029578 -3.298374 -1.650567 38 1 0 -4.270024 -3.460488 0.102346 39 1 0 0.624808 -0.423459 -1.546313 40 1 0 0.713729 -2.184829 -1.294307 41 1 0 3.366981 -0.647059 2.285119 42 1 0 2.961155 -0.948827 -1.984691 43 1 0 5.383530 -0.577944 -2.248832 44 1 0 6.821587 -0.240169 -0.250241 45 1 0 5.806251 -0.278203 2.019875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2720373 0.1645808 0.1230038 Standard basis: 6-31G(d,p) (6D, 7F) There are 485 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 485 basis functions, 861 primitive gaussians, 485 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2323.4274632327 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 485 RedAO= T NBF= 485 NBsUse= 485 1.00D-06 NBFU= 485 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1163.52920740 A.U. after 11 cycles Convg = 0.9323D-08 -V/T = 2.0094 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 -0.000058464 0.000462024 -0.000108990 2 6 -0.000372401 0.000157032 0.000375810 3 6 -0.000381920 -0.000097310 0.000530581 4 6 0.000238720 -0.000356008 -0.000363756 5 6 0.000363032 0.000074911 0.000208995 6 6 0.000105524 0.000099893 -0.000229781 7 7 0.000436076 0.000351185 0.000246864 8 8 0.000631437 0.000777235 0.000674210 9 6 -0.001558353 -0.001718400 -0.001441233 10 7 -0.000325031 -0.000068873 0.000417527 11 6 0.000932143 0.001357033 -0.002215207 12 6 0.000043750 0.000157305 -0.000187116 13 6 0.000074161 0.000026191 0.000138745 14 6 0.000171775 -0.000043081 0.000433171 15 8 -0.000230676 -0.000801580 0.000579544 16 6 -0.000258316 0.000385954 0.001903706 17 8 0.000891064 0.000089373 -0.000739712 18 6 -0.000104426 0.000246016 0.000025563 19 7 0.000462417 -0.000065567 -0.000117920 20 6 -0.000663771 -0.000007586 0.000595349 21 6 -0.000058147 0.000020416 -0.000243545 22 6 0.000057757 -0.000026382 0.000140586 23 6 0.000377288 -0.000110027 0.000412751 24 6 -0.000019825 -0.000026601 0.000316083 25 6 -0.000246083 0.000025412 -0.000011631 26 6 -0.000142070 0.000041545 -0.000493654 27 1 0.000008144 -0.000071977 -0.000035094 28 1 0.000105616 0.000176373 -0.000097774 29 1 -0.000017774 -0.000026695 -0.000020381 30 1 -0.000029997 -0.000390369 0.000027440 31 1 -0.000115259 -0.000071274 -0.000005443 32 1 -0.000286220 -0.000161517 -0.000151728 33 1 -0.000022406 0.000017799 -0.000093020 34 1 0.000128896 -0.000045003 -0.000047488 35 1 -0.000044116 -0.000074116 -0.000045143 36 1 0.000020031 -0.000418074 0.000055850 37 1 0.000203517 0.000116904 0.000040371 38 1 0.000065518 0.000141355 -0.000066452 39 1 -0.000208513 -0.000510361 -0.000177186 40 1 -0.000115014 0.000263416 0.000002509 41 1 -0.000168610 0.000056862 -0.000101991 42 1 -0.000042414 0.000031188 -0.000031609 43 1 0.000078889 0.000003291 -0.000062810 44 1 0.000056905 0.000005570 -0.000052457 45 1 0.000017147 0.000006518 0.000015466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215207 RMS 0.000458231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000995509 RMS 0.000251735 Search for a local minimum. Step number 3 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.07D-05 DEPred=-8.24D-05 R=-1.29D-01 Trust test=-1.29D-01 RLast= 1.06D-01 DXMaxT set to 2.19D-01 ITU= -1 1 0 Eigenvalues --- 0.00530 0.00589 0.00633 0.00662 0.00965 Eigenvalues --- 0.01101 0.01167 0.01173 0.01323 0.01404 Eigenvalues --- 0.01454 0.01523 0.01575 0.01681 0.01737 Eigenvalues --- 0.01758 0.01795 0.01984 0.02028 0.02087 Eigenvalues --- 0.02099 0.02102 0.02108 0.02121 0.02123 Eigenvalues --- 0.02123 0.02133 0.02138 0.02145 0.02154 Eigenvalues --- 0.02169 0.02958 0.04603 0.05360 0.05848 Eigenvalues --- 0.06099 0.07048 0.07105 0.07141 0.07334 Eigenvalues --- 0.07499 0.07788 0.07827 0.09160 0.12313 Eigenvalues --- 0.13331 0.15606 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16283 0.21332 0.21988 Eigenvalues --- 0.22007 0.22273 0.23204 0.23484 0.23686 Eigenvalues --- 0.24314 0.24588 0.24781 0.24943 0.24953 Eigenvalues --- 0.24987 0.24997 0.24999 0.24999 0.25893 Eigenvalues --- 0.27575 0.28509 0.28745 0.30674 0.31353 Eigenvalues --- 0.31782 0.34033 0.34119 0.34275 0.34340 Eigenvalues --- 0.34394 0.34477 0.34517 0.34553 0.34625 Eigenvalues --- 0.34864 0.34956 0.35166 0.35214 0.35280 Eigenvalues --- 0.35311 0.35314 0.35329 0.35363 0.35459 Eigenvalues --- 0.35732 0.35866 0.36271 0.37803 0.39169 Eigenvalues --- 0.39936 0.41364 0.41673 0.41829 0.41929 Eigenvalues --- 0.42265 0.45123 0.45338 0.45562 0.45679 Eigenvalues --- 0.45860 0.46152 0.46336 0.46893 0.47534 Eigenvalues --- 0.49355 0.66969 0.92596 0.97445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.84698710D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46158 0.54702 -0.00860 Iteration 1 RMS(Cart)= 0.01938795 RMS(Int)= 0.00006957 Iteration 2 RMS(Cart)= 0.00014814 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64279 0.00049 0.00041 0.00032 0.00073 2.64352 R2 2.63169 0.00037 0.00034 0.00019 0.00053 2.63222 R3 2.05464 -0.00007 -0.00010 -0.00002 -0.00013 2.05451 R4 2.64051 0.00034 0.00049 0.00002 0.00050 2.64101 R5 2.85410 -0.00014 0.00000 -0.00028 -0.00027 2.85383 R6 2.64055 0.00062 0.00025 0.00051 0.00076 2.64130 R7 2.05329 -0.00018 -0.00035 0.00011 -0.00024 2.05305 R8 2.65816 -0.00001 -0.00071 0.00121 0.00051 2.65867 R9 2.71660 -0.00003 -0.00007 0.00023 0.00016 2.71676 R10 2.64532 0.00025 0.00014 0.00028 0.00042 2.64574 R11 2.84799 0.00026 -0.00004 0.00077 0.00073 2.84871 R12 2.05341 0.00000 -0.00005 0.00006 0.00001 2.05342 R13 2.61759 -0.00028 -0.00231 0.00163 -0.00069 2.61690 R14 2.74448 -0.00045 -0.00015 -0.00049 -0.00064 2.74384 R15 2.28971 0.00100 0.00176 -0.00095 0.00081 2.29052 R16 2.67465 -0.00037 -0.00120 0.00060 -0.00062 2.67404 R17 2.58954 -0.00052 -0.00147 0.00056 -0.00091 2.58863 R18 2.74432 0.00056 0.00069 0.00048 0.00117 2.74550 R19 2.29097 0.00089 0.00128 -0.00051 0.00077 2.29174 R20 2.92025 0.00002 -0.00060 0.00071 0.00012 2.92037 R21 2.06468 0.00035 0.00034 -0.00004 0.00030 2.06497 R22 2.06532 -0.00004 -0.00016 0.00009 -0.00007 2.06525 R23 2.07120 -0.00028 0.00005 -0.00046 -0.00041 2.07079 R24 2.06785 0.00001 -0.00011 0.00011 0.00000 2.06785 R25 2.07357 -0.00012 -0.00008 -0.00016 -0.00024 2.07334 R26 2.06721 -0.00002 -0.00018 0.00012 -0.00006 2.06715 R27 2.06021 -0.00024 -0.00030 -0.00017 -0.00047 2.05974 R28 2.06595 -0.00005 -0.00033 0.00021 -0.00013 2.06583 R29 2.06503 -0.00003 -0.00027 0.00017 -0.00009 2.06493 R30 2.75144 0.00025 -0.00013 0.00070 0.00057 2.75201 R31 2.89313 0.00046 0.00026 0.00046 0.00071 2.89385 R32 2.64784 0.00015 0.00262 -0.00184 0.00079 2.64863 R33 2.85196 -0.00003 -0.00013 -0.00003 -0.00016 2.85181 R34 2.06271 -0.00048 -0.00045 -0.00029 -0.00074 2.06197 R35 2.07109 -0.00021 -0.00020 -0.00026 -0.00045 2.07064 R36 2.42988 0.00063 0.00020 0.00040 0.00060 2.43048 R37 2.77530 0.00008 0.00010 0.00013 0.00023 2.77553 R38 2.65824 0.00060 0.00003 0.00089 0.00092 2.65916 R39 2.62616 0.00008 0.00028 -0.00013 0.00015 2.62631 R40 2.04923 0.00002 0.00003 0.00000 0.00003 2.04926 R41 2.65149 0.00018 0.00031 -0.00002 0.00029 2.65178 R42 2.63547 0.00015 0.00023 -0.00001 0.00021 2.63569 R43 2.05173 -0.00005 -0.00026 0.00015 -0.00011 2.05162 R44 2.63383 0.00043 0.00022 0.00044 0.00066 2.63449 R45 2.05223 -0.00009 -0.00012 -0.00005 -0.00017 2.05206 R46 2.64284 0.00028 0.00024 0.00017 0.00041 2.64325 R47 2.05220 -0.00006 -0.00007 -0.00005 -0.00012 2.05207 R48 2.05224 -0.00002 -0.00013 0.00008 -0.00005 2.05219 A1 2.11218 -0.00002 0.00016 -0.00011 0.00005 2.11223 A2 2.08625 0.00005 0.00002 0.00013 0.00015 2.08639 A3 2.08468 -0.00003 -0.00017 -0.00001 -0.00017 2.08450 A4 2.04963 -0.00001 0.00018 -0.00008 0.00010 2.04973 A5 2.11811 0.00005 -0.00004 0.00012 0.00008 2.11819 A6 2.11541 -0.00004 -0.00014 -0.00004 -0.00018 2.11522 A7 2.12198 -0.00011 -0.00073 0.00048 -0.00025 2.12173 A8 2.09011 -0.00001 -0.00013 0.00007 -0.00006 2.09005 A9 2.07079 0.00012 0.00084 -0.00056 0.00028 2.07106 A10 2.11350 0.00007 0.00063 -0.00043 0.00020 2.11370 A11 2.05987 0.00067 0.00282 -0.00252 0.00029 2.06017 A12 2.10976 -0.00073 -0.00344 0.00297 -0.00047 2.10929 A13 2.03874 0.00009 0.00031 -0.00027 0.00004 2.03878 A14 2.13384 -0.00034 -0.00102 0.00115 0.00012 2.13396 A15 2.10999 0.00026 0.00083 -0.00077 0.00006 2.11005 A16 2.12988 -0.00001 -0.00050 0.00044 -0.00006 2.12982 A17 2.08266 0.00003 0.00015 -0.00008 0.00007 2.08273 A18 2.07064 -0.00002 0.00035 -0.00036 -0.00001 2.07063 A19 2.13630 0.00044 -0.00007 0.00075 0.00067 2.13697 A20 2.17771 -0.00022 0.00060 -0.00114 -0.00056 2.17715 A21 1.94644 -0.00025 0.00033 -0.00101 -0.00064 1.94580 A22 2.23598 -0.00055 -0.00115 -0.00052 -0.00169 2.23428 A23 1.86599 0.00056 0.00106 0.00063 0.00170 1.86770 A24 2.18115 -0.00001 -0.00001 -0.00016 -0.00020 2.18095 A25 1.95438 -0.00050 -0.00022 -0.00106 -0.00125 1.95313 A26 2.14932 0.00031 0.00096 -0.00009 0.00086 2.15019 A27 2.17762 0.00020 -0.00045 0.00084 0.00039 2.17801 A28 2.22660 -0.00032 -0.00002 -0.00106 -0.00107 2.22553 A29 1.85579 0.00037 0.00127 0.00017 0.00152 1.85730 A30 2.20069 -0.00005 -0.00122 0.00086 -0.00034 2.20035 A31 1.94275 -0.00006 -0.00040 0.00033 -0.00006 1.94269 A32 1.93005 0.00000 0.00021 -0.00012 0.00009 1.93013 A33 1.92665 0.00023 0.00105 0.00002 0.00107 1.92772 A34 1.89358 0.00000 0.00060 -0.00056 0.00004 1.89362 A35 1.88480 -0.00021 -0.00162 0.00022 -0.00140 1.88340 A36 1.88431 0.00003 0.00013 0.00009 0.00022 1.88453 A37 1.94396 -0.00004 -0.00014 0.00004 -0.00011 1.94386 A38 1.94296 -0.00012 -0.00075 0.00007 -0.00069 1.94228 A39 1.94599 -0.00002 -0.00015 0.00011 -0.00004 1.94595 A40 1.87063 0.00004 -0.00003 0.00005 0.00002 1.87064 A41 1.88233 0.00011 0.00114 -0.00025 0.00089 1.88322 A42 1.87439 0.00003 0.00000 -0.00003 -0.00003 1.87436 A43 1.87222 0.00045 0.00038 0.00141 0.00178 1.87400 A44 1.92579 0.00015 -0.00046 0.00089 0.00043 1.92622 A45 1.92327 -0.00013 -0.00061 0.00038 -0.00023 1.92303 A46 1.92264 -0.00031 -0.00072 -0.00063 -0.00136 1.92128 A47 1.92225 -0.00022 -0.00061 -0.00068 -0.00129 1.92097 A48 1.89779 0.00006 0.00197 -0.00132 0.00065 1.89844 A49 1.78181 -0.00008 0.00020 0.00006 0.00028 1.78209 A50 1.93377 -0.00045 -0.00134 -0.00077 -0.00212 1.93165 A51 2.06301 0.00037 0.00056 0.00110 0.00164 2.06465 A52 1.87752 -0.00029 -0.00077 -0.00173 -0.00251 1.87501 A53 1.99156 0.00015 0.00104 0.00081 0.00184 1.99339 A54 1.81248 0.00022 0.00010 0.00020 0.00030 1.81278 A55 1.92641 -0.00036 -0.00033 -0.00046 -0.00080 1.92561 A56 1.77203 0.00003 0.00016 0.00035 0.00050 1.77253 A57 1.96472 0.00020 0.00055 0.00065 0.00120 1.96592 A58 1.91440 0.00005 0.00198 -0.00145 0.00054 1.91494 A59 1.97503 -0.00010 0.00053 -0.00059 -0.00006 1.97498 A60 1.93122 -0.00004 -0.00073 0.00008 -0.00065 1.93057 A61 1.90341 -0.00013 -0.00223 0.00086 -0.00138 1.90204 A62 1.91714 0.00038 -0.00072 0.00171 0.00098 1.91813 A63 1.97176 -0.00026 0.00045 -0.00112 -0.00066 1.97109 A64 2.18767 -0.00008 -0.00059 0.00027 -0.00032 2.18735 A65 2.12367 0.00035 0.00014 0.00085 0.00099 2.12466 A66 2.09990 0.00000 0.00003 0.00002 0.00006 2.09996 A67 2.07507 0.00021 0.00120 -0.00021 0.00099 2.07606 A68 2.10821 -0.00021 -0.00123 0.00019 -0.00104 2.10717 A69 2.10507 0.00026 0.00030 0.00044 0.00074 2.10581 A70 2.10305 -0.00039 -0.00057 -0.00055 -0.00112 2.10193 A71 2.07506 0.00012 0.00027 0.00011 0.00038 2.07544 A72 2.10442 -0.00015 -0.00034 -0.00015 -0.00049 2.10393 A73 2.09563 0.00010 0.00045 -0.00009 0.00036 2.09599 A74 2.08312 0.00006 -0.00011 0.00025 0.00013 2.08325 A75 2.09646 0.00005 0.00012 0.00003 0.00015 2.09661 A76 2.08902 -0.00008 -0.00012 -0.00019 -0.00031 2.08871 A77 2.09771 0.00003 0.00000 0.00016 0.00016 2.09786 A78 2.08894 0.00011 0.00013 0.00022 0.00035 2.08930 A79 2.09694 -0.00002 -0.00003 0.00004 0.00001 2.09694 A80 2.09730 -0.00010 -0.00010 -0.00026 -0.00036 2.09694 A81 2.10158 -0.00014 -0.00022 -0.00023 -0.00045 2.10113 A82 2.08734 0.00007 0.00009 0.00013 0.00022 2.08756 A83 2.09426 0.00007 0.00013 0.00010 0.00023 2.09449 D1 -0.00552 0.00005 0.00086 0.00006 0.00092 -0.00459 D2 -3.13789 0.00003 0.00067 -0.00001 0.00066 -3.13723 D3 -3.13319 -0.00003 -0.00009 -0.00093 -0.00102 -3.13420 D4 0.01763 -0.00005 -0.00028 -0.00100 -0.00128 0.01635 D5 0.01466 -0.00005 -0.00100 -0.00039 -0.00139 0.01327 D6 -3.12105 -0.00015 -0.00191 -0.00149 -0.00340 -3.12445 D7 -3.14084 0.00004 -0.00006 0.00060 0.00054 -3.14029 D8 0.00664 -0.00007 -0.00097 -0.00049 -0.00146 0.00517 D9 -0.01863 0.00005 0.00046 0.00066 0.00112 -0.01751 D10 3.09614 -0.00008 -0.00047 0.00006 -0.00041 3.09573 D11 3.11375 0.00007 0.00065 0.00074 0.00139 3.11514 D12 -0.05466 -0.00006 -0.00028 0.00014 -0.00014 -0.05481 D13 -0.63335 0.00006 0.00070 0.00000 0.00070 -0.63265 D14 1.45336 0.00001 0.00006 0.00013 0.00019 1.45355 D15 -2.73698 -0.00004 -0.00055 0.00021 -0.00034 -2.73732 D16 2.51781 0.00004 0.00050 -0.00008 0.00042 2.51824 D17 -1.67866 -0.00001 -0.00014 0.00005 -0.00009 -1.67875 D18 0.41418 -0.00006 -0.00075 0.00013 -0.00061 0.41357 D19 0.03448 -0.00015 -0.00166 -0.00110 -0.00276 0.03172 D20 -3.11787 -0.00002 -0.00109 0.00121 0.00012 -3.11775 D21 -3.08057 -0.00003 -0.00073 -0.00051 -0.00124 -3.08182 D22 0.05026 0.00011 -0.00015 0.00179 0.00164 0.05189 D23 -0.02450 0.00015 0.00147 0.00075 0.00222 -0.02228 D24 3.07953 0.00044 0.00566 0.00405 0.00971 3.08925 D25 3.12816 0.00001 0.00085 -0.00159 -0.00074 3.12742 D26 -0.05099 0.00030 0.00503 0.00171 0.00675 -0.04424 D27 -1.90153 0.00042 0.01967 -0.00537 0.01431 -1.88723 D28 1.48713 0.00063 0.01489 0.00228 0.01716 1.50430 D29 1.22932 0.00055 0.02027 -0.00309 0.01718 1.24650 D30 -1.66520 0.00077 0.01549 0.00455 0.02004 -1.64516 D31 0.00046 -0.00006 -0.00018 -0.00001 -0.00020 0.00026 D32 3.13621 0.00005 0.00072 0.00108 0.00180 3.13800 D33 -3.10412 -0.00033 -0.00427 -0.00331 -0.00758 -3.11170 D34 0.03163 -0.00022 -0.00337 -0.00222 -0.00558 0.02604 D35 0.91679 -0.00024 -0.00601 -0.00136 -0.00737 0.90942 D36 3.02301 -0.00027 -0.00538 -0.00192 -0.00730 3.01572 D37 -1.17610 -0.00008 -0.00441 -0.00187 -0.00628 -1.18238 D38 -2.26387 0.00006 -0.00167 0.00209 0.00042 -2.26345 D39 -0.15764 0.00003 -0.00104 0.00153 0.00049 -0.15715 D40 1.92643 0.00021 -0.00007 0.00158 0.00151 1.92794 D41 0.10431 0.00060 0.00427 0.00828 0.01255 0.11686 D42 -3.04955 0.00013 -0.00226 0.00331 0.00105 -3.04850 D43 3.02824 0.00040 0.00853 0.00149 0.01002 3.03826 D44 -0.12562 -0.00007 0.00200 -0.00348 -0.00149 -0.12711 D45 3.10195 -0.00042 -0.00631 -0.00135 -0.00766 3.09429 D46 1.10688 0.00014 -0.00499 0.00092 -0.00408 1.10280 D47 -0.98080 -0.00005 -0.00441 0.00048 -0.00394 -0.98473 D48 0.18420 -0.00031 -0.01059 0.00535 -0.00524 0.17896 D49 -1.81088 0.00025 -0.00927 0.00762 -0.00166 -1.81253 D50 2.38463 0.00006 -0.00870 0.00718 -0.00151 2.38312 D51 0.00055 0.00042 0.00900 -0.00031 0.00869 0.00924 D52 -3.07828 0.00034 0.00365 0.00486 0.00852 -3.06977 D53 3.13036 -0.00003 0.00271 -0.00509 -0.00239 3.12798 D54 0.05153 -0.00012 -0.00264 0.00009 -0.00256 0.04897 D55 -3.04383 -0.00013 -0.00066 0.00121 0.00053 -3.04329 D56 0.11356 -0.00057 -0.01537 0.00365 -0.01172 0.10184 D57 0.03379 -0.00004 0.00485 -0.00411 0.00073 0.03452 D58 -3.09200 -0.00048 -0.00987 -0.00167 -0.01152 -3.10353 D59 -0.04516 0.00001 0.00300 -0.00340 -0.00041 -0.04556 D60 2.04941 0.00000 0.00208 -0.00281 -0.00072 2.04869 D61 -2.13781 0.00008 0.00385 -0.00364 0.00021 -2.13761 D62 -3.11589 -0.00006 -0.00306 0.00252 -0.00055 -3.11643 D63 -1.02132 -0.00008 -0.00397 0.00311 -0.00086 -1.02218 D64 1.07464 0.00001 -0.00221 0.00228 0.00007 1.07471 D65 -0.17554 0.00046 0.01536 -0.00547 0.00989 -0.16564 D66 1.86060 -0.00020 0.01364 -0.00699 0.00665 1.86725 D67 -2.42190 -0.00003 0.01384 -0.00741 0.00644 -2.41546 D68 2.98155 0.00003 0.00094 -0.00305 -0.00212 2.97943 D69 -1.26550 -0.00063 -0.00078 -0.00458 -0.00536 -1.27086 D70 0.73519 -0.00046 -0.00057 -0.00499 -0.00558 0.72961 D71 -2.03124 -0.00035 0.00184 -0.00420 -0.00235 -2.03359 D72 2.31791 0.00012 0.00265 -0.00299 -0.00035 2.31756 D73 0.20102 -0.00003 0.00177 -0.00319 -0.00142 0.19960 D74 1.95575 -0.00018 -0.00248 0.00217 -0.00032 1.95543 D75 -0.16131 -0.00019 -0.00348 0.00234 -0.00115 -0.16247 D76 -2.28397 -0.00019 -0.00241 0.00183 -0.00059 -2.28456 D77 -2.23265 0.00014 -0.00082 0.00386 0.00306 -2.22960 D78 1.93347 0.00013 -0.00182 0.00404 0.00223 1.93569 D79 -0.18919 0.00013 -0.00075 0.00353 0.00279 -0.18639 D80 -0.19398 0.00000 -0.00117 0.00231 0.00114 -0.19283 D81 -2.31104 -0.00001 -0.00217 0.00248 0.00031 -2.31073 D82 1.84949 -0.00001 -0.00110 0.00198 0.00088 1.85037 D83 -0.12045 -0.00002 -0.00181 0.00271 0.00090 -0.11955 D84 0.14054 -0.00007 0.00010 -0.00093 -0.00083 0.13971 D85 -3.01507 -0.00005 0.00001 -0.00059 -0.00058 -3.01565 D86 2.25039 0.00014 0.00112 -0.00024 0.00088 2.25128 D87 -0.90522 0.00017 0.00103 0.00011 0.00114 -0.90409 D88 -1.89066 -0.00013 -0.00195 0.00051 -0.00144 -1.89210 D89 1.23691 -0.00011 -0.00205 0.00086 -0.00119 1.23572 D90 -0.02047 0.00006 0.00103 -0.00099 0.00004 -0.02044 D91 3.13456 0.00004 0.00112 -0.00132 -0.00020 3.13436 D92 3.10816 -0.00003 0.00028 -0.00104 -0.00076 3.10741 D93 -0.03700 -0.00002 0.00018 -0.00061 -0.00044 -0.03744 D94 -0.04860 -0.00001 0.00019 -0.00068 -0.00049 -0.04909 D95 3.08942 0.00000 0.00008 -0.00025 -0.00017 3.08924 D96 3.13838 0.00000 -0.00019 0.00032 0.00012 3.13850 D97 0.00030 0.00000 -0.00009 -0.00010 -0.00019 0.00012 D98 -0.00376 -0.00001 -0.00040 0.00013 -0.00027 -0.00403 D99 3.14135 -0.00002 -0.00030 -0.00029 -0.00058 3.14077 D100 0.00066 0.00000 0.00000 0.00004 0.00004 0.00071 D101 3.14155 -0.00001 -0.00005 -0.00022 -0.00027 3.14128 D102 -3.14038 0.00001 0.00021 0.00023 0.00045 -3.13993 D103 0.00051 0.00000 0.00016 -0.00003 0.00013 0.00064 D104 -3.13862 -0.00001 0.00019 -0.00032 -0.00013 -3.13875 D105 -0.00273 0.00001 0.00042 -0.00010 0.00032 -0.00241 D106 -0.00054 0.00000 0.00008 0.00010 0.00018 -0.00035 D107 3.13535 0.00002 0.00032 0.00032 0.00064 3.13598 D108 -0.00019 0.00000 0.00001 -0.00005 -0.00004 -0.00023 D109 3.13971 0.00001 0.00010 0.00025 0.00035 3.14006 D110 -3.13612 -0.00001 -0.00023 -0.00026 -0.00049 -3.13661 D111 0.00378 0.00000 -0.00014 0.00004 -0.00010 0.00368 D112 0.00116 0.00000 -0.00010 -0.00001 -0.00011 0.00105 D113 -3.14140 0.00001 0.00000 0.00035 0.00035 -3.14105 D114 -3.13874 -0.00001 -0.00018 -0.00031 -0.00050 -3.13923 D115 0.00189 0.00000 -0.00009 0.00005 -0.00004 0.00185 D116 -0.00140 0.00000 0.00009 0.00001 0.00010 -0.00130 D117 3.14090 0.00001 0.00015 0.00028 0.00042 3.14133 D118 3.14116 -0.00001 0.00000 -0.00035 -0.00035 3.14081 D119 0.00028 0.00000 0.00005 -0.00008 -0.00003 0.00024 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.103003 0.001800 NO RMS Displacement 0.019408 0.001200 NO Predicted change in Energy=-6.330242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613229 3.930380 -0.305949 2 6 0 0.344509 3.315388 0.921434 3 6 0 0.726659 1.979285 1.069676 4 6 0 1.334913 1.272404 0.028541 5 6 0 1.621073 1.892855 -1.201311 6 6 0 1.242865 3.234213 -1.335079 7 7 0 1.669760 -0.107447 0.253765 8 8 0 3.979804 0.135606 0.496568 9 6 0 2.976342 -0.538770 0.410248 10 7 0 2.939712 -1.951294 0.486199 11 6 0 1.663642 -2.436291 0.372659 12 6 0 2.335543 1.175001 -2.317867 13 6 0 -0.342702 4.061136 2.040471 14 6 0 4.116417 -2.765094 0.738945 15 8 0 1.297245 -3.586137 0.492425 16 6 0 0.762052 -1.222690 0.052428 17 8 0 0.374938 -1.324264 -1.347802 18 6 0 -0.572899 -1.216691 0.802713 19 7 0 -1.003855 -1.115264 -1.488213 20 6 0 -1.554900 -1.035725 -0.328807 21 6 0 -3.818547 -0.611842 -1.298897 22 6 0 -2.997649 -0.808889 -0.173101 23 6 0 -3.580378 -0.789199 1.103295 24 6 0 -4.950711 -0.577367 1.253730 25 6 0 -5.755859 -0.382389 0.132452 26 6 0 -5.183518 -0.401437 -1.143697 27 1 0 0.336678 4.971055 -0.456010 28 1 0 0.574948 1.477553 2.021293 29 1 0 1.452783 3.743591 -2.271679 30 1 0 1.854592 0.221305 -2.548569 31 1 0 2.345269 1.786463 -3.223636 32 1 0 3.374727 0.969266 -2.037550 33 1 0 -0.031663 5.109818 2.070842 34 1 0 -1.432728 4.049884 1.916046 35 1 0 -0.120174 3.616088 3.014637 36 1 0 4.970970 -2.091321 0.800590 37 1 0 4.004005 -3.315529 1.676732 38 1 0 4.261348 -3.480973 -0.073791 39 1 0 -0.630324 -0.425059 1.551460 40 1 0 -0.724946 -2.184005 1.294462 41 1 0 -3.368700 -0.626178 -2.285509 42 1 0 -2.965786 -0.944301 1.984712 43 1 0 -5.387020 -0.566334 2.248062 44 1 0 -6.822717 -0.216934 0.249247 45 1 0 -5.806219 -0.250344 -2.020480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398890 0.000000 3 C 2.389975 1.397564 0.000000 4 C 2.774446 2.439660 1.397718 0.000000 5 C 2.443140 2.856442 2.442300 1.406906 0.000000 6 C 1.392910 2.430120 2.761188 2.390947 1.400063 7 N 4.211127 3.730667 2.430968 1.437650 2.474030 8 O 5.135969 4.848392 3.782930 2.916644 3.396224 9 C 5.105932 4.694933 3.440424 2.473932 3.216625 10 N 6.374489 5.887483 4.548351 3.630022 4.400452 11 C 6.488327 5.926473 4.567394 3.739104 4.606593 12 C 3.821819 4.363319 3.835470 2.552720 1.507475 13 C 2.537043 1.510179 2.533788 3.826131 4.366578 14 C 7.628467 7.157713 5.840289 4.954072 5.629194 15 O 7.589685 6.980173 5.624297 4.880782 5.743950 16 C 5.167661 4.639361 3.359865 2.560124 3.466468 17 O 5.362231 5.164952 4.108691 3.091692 3.453138 18 C 5.397071 4.625524 3.460403 3.230276 4.301035 19 N 5.428741 5.220648 4.371923 3.670332 4.002666 20 C 5.418811 4.909485 4.031322 3.715667 4.407340 21 C 6.423267 6.138732 5.743081 5.645407 5.989365 22 C 5.959594 5.420119 4.815484 4.810773 5.448782 23 C 6.468905 5.682028 5.120176 5.437406 6.289651 24 C 7.328698 6.580525 6.229196 6.665719 7.437578 25 C 7.704379 7.177084 6.962682 7.282046 7.834206 26 C 7.284830 6.974141 6.745151 6.831240 7.181195 27 H 1.087199 2.153752 3.380901 3.861513 3.417668 28 H 3.381402 2.154166 1.086429 2.142590 3.413507 29 H 2.145655 3.406993 3.847685 3.378117 2.144582 30 H 4.508610 4.888213 4.177849 2.831320 2.159563 31 H 4.013632 4.849975 4.592342 3.444087 2.150716 32 H 4.403693 4.841704 4.205622 2.919155 2.151189 33 H 2.730585 2.163937 3.373073 4.556783 4.877230 34 H 3.022827 2.165019 3.109128 4.351655 4.867894 35 H 3.415106 2.165144 2.679388 4.065329 4.876032 36 H 7.515000 7.116970 5.886970 5.013145 5.577014 37 H 8.242062 7.611272 6.256562 5.557852 6.410052 38 H 8.263826 7.907125 6.604238 5.582928 6.092650 39 H 4.895533 3.916399 2.802569 3.010452 4.244910 40 H 6.460475 5.614821 4.414824 4.218097 5.324798 41 H 6.366839 6.293516 5.900650 5.575250 5.693755 42 H 6.466761 5.498506 4.797791 5.218850 6.264142 43 H 7.921263 7.048272 6.726504 7.313796 8.188965 44 H 8.532394 8.018620 7.905034 8.295407 8.823430 45 H 7.850311 7.694203 7.562990 7.583734 7.773610 6 7 8 9 10 6 C 0.000000 7 N 3.724696 0.000000 8 O 4.521851 2.335451 0.000000 9 C 4.504055 1.384804 1.212094 0.000000 10 N 5.752028 2.250905 2.331748 1.415038 0.000000 11 C 5.937006 2.331885 3.463324 2.307635 1.369843 12 C 2.529857 2.949785 3.421255 3.284851 4.242820 13 C 3.819968 4.961795 6.039660 5.901933 7.024195 14 C 6.967823 3.644807 2.914012 2.522763 1.452854 15 O 7.061155 3.506709 4.587757 3.480311 2.317423 16 C 4.692584 1.451977 3.520818 2.344965 2.336926 17 O 4.640385 2.392117 4.304415 3.236517 3.214778 18 C 5.260960 2.561501 4.759153 3.634655 3.602535 19 N 4.897872 3.346401 5.508257 4.447298 4.488760 20 C 5.203119 3.405808 5.717186 4.617935 4.658760 21 C 6.356991 5.725966 8.037204 7.006927 7.117216 22 C 5.973176 4.739087 7.072862 6.008479 6.082107 23 C 6.737743 5.361944 7.640664 6.598000 6.651530 24 C 7.719486 6.712034 8.990869 7.971896 8.045841 25 C 8.013464 7.431698 9.756231 8.738018 8.843052 26 C 7.385999 7.000483 9.324450 8.307642 8.428849 27 H 2.147220 5.298308 6.128731 6.170607 7.455364 28 H 3.846713 2.614382 3.964676 3.525297 4.439100 29 H 1.086624 4.610362 5.202556 5.277554 6.499889 30 H 3.305205 2.827599 3.714396 3.254326 3.886836 31 H 2.622579 4.016905 4.385995 4.360054 5.299723 32 H 3.188775 3.052269 2.735483 2.902516 3.884355 33 H 4.091774 5.780698 6.581262 6.611521 7.823009 34 H 4.288815 5.447202 6.828763 6.539348 7.561536 35 H 4.574246 4.969003 5.938371 5.799491 6.837517 36 H 6.842600 3.890085 2.456429 2.557602 2.060208 37 H 7.719717 4.214893 3.647425 3.220321 2.100292 38 H 7.469659 4.266649 3.672086 3.246859 2.097672 39 H 5.023069 2.659940 4.762397 3.784618 4.026082 40 H 6.335918 3.336130 5.305837 4.145861 3.759942 41 H 6.088716 5.665957 7.894351 6.894512 7.016720 42 H 6.796598 5.018446 7.184845 6.160542 6.175313 43 H 8.440287 7.347513 9.554991 8.562952 8.623036 44 H 8.914826 8.493185 10.811102 9.805664 9.918124 45 H 7.893130 7.815554 10.111911 9.117292 9.255700 11 12 13 14 15 11 C 0.000000 12 C 4.553220 0.000000 13 C 7.001684 5.873490 0.000000 14 C 2.501676 5.295277 8.256823 0.000000 15 O 1.212739 5.625322 7.972871 2.946628 0.000000 16 C 1.545393 3.720631 5.752532 3.755274 2.462907 17 O 2.420196 3.321344 6.402963 4.519864 3.058293 18 C 2.583503 4.890526 5.425910 4.938755 3.034468 19 N 3.510484 4.133427 6.299512 5.822315 3.914486 20 C 3.579477 4.896858 5.749861 6.024505 3.913280 21 C 6.014741 6.488754 6.713389 8.470711 6.182766 22 C 4.967285 6.081018 5.972084 7.434279 5.157727 23 C 5.544952 7.110595 5.906487 7.954720 5.655726 24 C 6.926872 8.301602 6.585470 9.341519 6.976335 25 C 7.702286 8.596530 7.258631 10.173837 7.754990 26 C 7.302299 7.771751 7.313480 9.778549 7.404020 27 H 7.570753 4.676751 2.742613 8.692660 8.663011 28 H 4.384225 4.692499 2.741779 5.673312 5.338549 29 H 6.725171 2.716441 4.681799 7.649953 7.835137 30 H 3.953841 1.092737 6.374299 4.984194 4.904579 31 H 5.588346 1.092885 6.333257 6.289331 6.616064 32 H 4.509406 1.095813 6.325282 4.712162 5.609671 33 H 7.918438 6.351946 1.094258 8.999709 8.937396 34 H 7.351192 6.355379 1.097162 8.866933 8.233363 35 H 6.840566 6.358070 1.093886 7.990429 7.761615 36 H 3.352693 5.228681 8.223452 1.089968 3.978152 37 H 2.819745 6.237423 8.569794 1.093188 2.966877 38 H 2.835270 5.515677 9.085747 1.092716 3.019530 39 H 3.270613 5.131107 4.521926 5.354204 3.850908 40 H 2.572688 5.805036 6.301145 4.907653 2.588145 41 H 5.972171 5.981946 7.059864 8.351602 6.184603 42 H 5.124096 7.148967 5.651379 7.417872 5.232557 43 H 7.531647 9.138815 6.848483 9.870527 7.541941 44 H 8.772632 9.612559 7.968749 11.242668 8.794570 45 H 8.142746 8.270934 8.057928 10.601750 8.240232 16 17 18 19 20 16 C 0.000000 17 O 1.456303 0.000000 18 C 1.531358 2.352591 0.000000 19 N 2.345963 1.401594 2.333314 0.000000 20 C 2.355539 2.201336 1.509110 1.286156 0.000000 21 C 4.814676 4.253851 3.913673 2.865618 2.498969 22 C 3.789122 3.608306 2.645360 2.408028 1.468749 23 C 4.488757 4.683876 3.052545 3.668883 2.492840 24 C 5.873264 5.973974 4.447178 4.835831 3.774394 25 C 6.572342 6.376908 5.292295 5.073973 4.276408 26 C 6.120047 5.638236 5.070598 4.254154 3.772696 27 H 6.229120 6.358285 6.379649 6.317100 6.298862 28 H 3.347051 4.386454 3.171977 4.640253 4.046701 29 H 5.526530 5.262932 6.177352 5.500669 5.971832 30 H 3.169220 2.453569 4.380826 3.328887 4.258181 31 H 4.721671 4.132503 5.809142 4.759028 5.617482 32 H 3.999844 3.838589 5.331909 4.880473 5.589366 33 H 6.693627 7.297250 6.475014 7.236275 6.770988 34 H 6.007509 6.542310 5.451204 6.200940 5.560370 35 H 5.741670 6.609318 5.334165 6.591072 5.905626 36 H 4.362254 5.131031 5.612439 6.472236 6.706475 37 H 4.186716 5.126702 5.110487 6.319549 6.334123 38 H 4.166634 4.623709 5.409730 5.943023 6.314508 39 H 2.195911 3.197630 1.091146 3.139350 2.182466 40 H 2.162854 2.988388 1.095734 2.993873 2.154617 41 H 4.783815 3.921918 4.207413 2.543104 2.699311 42 H 4.208088 4.733969 2.682765 3.992444 2.711334 43 H 6.562218 6.834095 5.068309 5.785604 4.641737 44 H 7.653693 7.455399 6.353429 6.138805 5.362319 45 H 6.955904 6.309715 6.024275 4.908574 4.642445 21 22 23 24 25 21 C 0.000000 22 C 1.407167 0.000000 23 C 2.420477 1.403264 0.000000 24 C 2.792649 2.429795 1.394746 0.000000 25 C 2.419626 2.807666 2.416764 1.394111 0.000000 26 C 1.389786 2.426129 2.787363 2.415121 1.398747 27 H 7.010356 6.678737 7.138297 7.852686 8.131707 28 H 5.889994 4.775629 4.821578 5.945145 6.863397 29 H 6.906737 6.703391 7.567651 8.491403 8.646854 30 H 5.868587 5.499853 6.625415 7.836294 8.091433 31 H 6.888332 6.677454 7.776224 8.880643 9.033024 32 H 7.401939 6.873513 7.831385 9.085016 9.481745 33 H 7.644149 6.990240 6.951829 7.563648 8.166279 34 H 6.144890 5.515540 5.356275 5.850326 6.443269 35 H 7.082367 6.166195 5.918850 6.634753 7.487039 36 H 9.157091 8.129674 8.655213 10.046749 10.882634 37 H 8.795260 7.663438 8.014614 9.373548 10.307427 38 H 8.661264 7.735821 8.373998 9.749629 10.487526 39 H 4.280676 2.953923 3.006038 4.333311 5.318507 40 H 4.332156 3.034776 3.183634 4.521066 5.468654 41 H 1.084422 2.152517 3.399320 3.877029 3.406538 42 H 3.408786 2.162292 1.085668 2.146835 3.395750 43 H 3.878543 3.410272 2.150376 1.085902 2.155385 44 H 3.402608 3.893576 3.401419 2.154833 1.085911 45 H 2.145275 3.407763 3.873332 3.399895 2.157565 26 27 28 29 30 26 C 0.000000 27 H 7.733638 0.000000 28 H 6.834303 4.289331 0.000000 29 H 7.905321 2.459474 4.933065 0.000000 30 H 7.203920 5.407678 4.909102 3.555926 0.000000 31 H 8.111455 4.672881 5.544253 2.352254 1.773753 32 H 8.713287 5.267383 4.956948 3.383129 1.769575 33 H 8.200537 2.557326 3.682904 4.788282 6.985304 34 H 6.576071 3.099356 3.264771 5.094805 6.737750 35 H 7.685682 3.753670 2.458304 5.516846 6.809810 36 H 10.476144 8.540074 5.792408 7.474134 5.126102 37 H 10.042775 9.309423 5.903456 8.481147 5.914588 38 H 9.991683 9.326623 6.524255 8.056864 5.062002 39 H 5.291125 5.838072 2.300730 6.027717 4.837647 40 H 5.385261 7.442183 3.952849 7.252328 5.216169 41 H 2.155878 6.957435 6.206979 6.507055 5.298132 42 H 3.872981 7.201030 4.289932 7.721201 6.719027 43 H 3.401857 8.410435 6.306660 9.262096 8.721754 44 H 2.159006 8.869586 7.793387 9.514449 9.127733 45 H 1.085971 8.212537 7.748603 8.289013 7.693462 31 32 33 34 35 31 H 0.000000 32 H 1.770422 0.000000 33 H 6.687750 6.754743 0.000000 34 H 6.768505 6.944981 1.763634 0.000000 35 H 6.952840 6.689140 1.769128 1.765752 0.000000 36 H 6.174618 4.468806 8.859814 8.942371 7.962178 37 H 7.266040 5.705380 9.350317 9.157764 8.175950 38 H 6.429523 4.944398 9.840279 9.648614 8.894065 39 H 6.045372 5.555679 5.591335 4.560909 4.328049 40 H 6.753077 6.152458 7.367718 6.304656 6.079953 41 H 6.272987 6.934027 7.938215 6.577735 7.526040 42 H 7.924094 7.748706 6.728213 5.224640 5.473153 43 H 9.760299 9.873842 7.805765 6.087374 6.769044 44 H 10.006323 10.517812 8.821049 7.073608 8.201434 45 H 8.487811 9.261615 8.877824 7.288046 8.522488 36 37 38 39 40 36 H 0.000000 37 H 1.789227 0.000000 38 H 1.788641 1.777056 0.000000 39 H 5.891921 5.463288 5.992371 0.000000 40 H 5.718038 4.877443 5.330794 1.780138 0.000000 41 H 9.012255 8.791401 8.441515 4.718207 4.715130 42 H 8.106165 7.368552 7.931179 2.431399 2.652296 43 H 10.569235 9.801828 10.342975 4.809508 5.026047 44 H 11.954429 11.351516 11.559187 6.331256 6.491892 45 H 11.291388 10.922693 10.750929 6.291198 6.367670 41 42 43 44 45 41 H 0.000000 42 H 4.300968 0.000000 43 H 4.962909 2.464668 0.000000 44 H 4.303801 4.291482 2.485672 0.000000 45 H 2.480523 4.958951 4.300701 2.487176 0.000000 Stoichiometry C20H19N3O3 Framework group C1[X(C20H19N3O3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601153 3.932564 0.312247 2 6 0 -0.338093 3.316992 -0.916071 3 6 0 -0.724079 1.981860 -1.063117 4 6 0 -1.330600 1.276425 -0.019992 5 6 0 -1.611078 1.897499 1.210854 6 6 0 -1.229070 3.237898 1.343439 7 7 0 -1.669652 -0.102568 -0.244180 8 8 0 -3.979882 0.146279 -0.479212 9 6 0 -2.977825 -0.530610 -0.396305 10 7 0 -2.944984 -1.943216 -0.472470 11 6 0 -1.669756 -2.431411 -0.363246 12 6 0 -2.323589 1.181352 2.329756 13 6 0 0.347221 4.061102 -2.037360 14 6 0 -4.124562 -2.754052 -0.721318 15 8 0 -1.306640 -3.582161 -0.484317 16 6 0 -0.764064 -1.220092 -0.045965 17 8 0 -0.372507 -1.322736 1.352952 18 6 0 0.568372 -1.217375 -0.800726 19 7 0 1.007267 -1.117195 1.488747 20 6 0 1.554615 -1.038949 0.327503 21 6 0 3.822558 -0.620799 1.290016 22 6 0 2.997396 -0.815710 0.166969 23 6 0 3.575884 -0.797383 -1.111375 24 6 0 4.946230 -0.588967 -1.266395 25 6 0 5.755623 -0.396086 -0.147814 26 6 0 5.187523 -0.413797 1.130249 27 1 0 -0.321498 4.972533 0.461447 28 1 0 -0.576818 1.479820 -2.015270 29 1 0 -1.434568 3.747730 2.280772 30 1 0 -1.844252 0.226440 2.558780 31 1 0 -2.328745 1.792770 3.235592 32 1 0 -3.364219 0.978237 2.052916 33 1 0 0.038705 5.110561 -2.066618 34 1 0 1.437627 4.047115 -1.916596 35 1 0 0.120311 3.616683 -3.010803 36 1 0 -4.977629 -2.078140 -0.780049 37 1 0 -4.016675 -3.304698 -1.659513 38 1 0 -4.268553 -3.469626 0.091854 39 1 0 0.625263 -0.425835 -1.549610 40 1 0 0.716347 -2.185031 -1.293046 41 1 0 3.375991 -0.634083 2.278131 42 1 0 2.957951 -0.950883 -1.990734 43 1 0 5.379225 -0.578952 -2.262185 44 1 0 6.822493 -0.233290 -0.268178 45 1 0 5.813539 -0.264326 2.004946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2712957 0.1646017 0.1230673 Standard basis: 6-31G(d,p) (6D, 7F) There are 485 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 485 basis functions, 861 primitive gaussians, 485 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2323.1425816200 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 485 RedAO= T NBF= 485 NBsUse= 485 1.00D-06 NBFU= 485 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1163.52926838 A.U. after 11 cycles Convg = 0.7733D-08 -V/T = 2.0094 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 -0.000027918 0.000112685 -0.000021632 2 6 -0.000085026 0.000052067 0.000101172 3 6 -0.000021997 -0.000009737 0.000180141 4 6 0.000033980 -0.000054151 -0.000359970 5 6 -0.000074278 -0.000085325 0.000077217 6 6 0.000023231 0.000005243 -0.000037623 7 7 0.000037287 -0.000036983 0.000172223 8 8 0.000209280 0.000317261 -0.000106278 9 6 -0.000313410 -0.000543394 0.000267246 10 7 -0.000105485 0.000051442 -0.000310498 11 6 0.000266533 0.000520672 -0.000301010 12 6 0.000037189 0.000067048 -0.000004170 13 6 0.000026018 0.000015432 0.000060168 14 6 -0.000013460 -0.000018362 0.000110491 15 8 -0.000144413 -0.000376433 0.000049932 16 6 0.000175112 0.000243028 0.000838689 17 8 -0.000337797 -0.000099614 -0.000396844 18 6 0.000098587 0.000061754 -0.000062173 19 7 0.000178167 -0.000046211 -0.000238729 20 6 -0.000124405 -0.000022063 0.000109906 21 6 0.000045155 -0.000002777 -0.000028191 22 6 0.000054384 -0.000006400 -0.000036852 23 6 0.000136655 -0.000043488 0.000122631 24 6 -0.000053638 0.000007696 0.000047063 25 6 -0.000049579 0.000005183 0.000047123 26 6 -0.000017432 0.000010509 -0.000140646 27 1 0.000015370 -0.000021676 -0.000008555 28 1 0.000003114 -0.000015887 -0.000044706 29 1 0.000014146 -0.000006070 0.000007355 30 1 0.000050441 -0.000032591 0.000043773 31 1 0.000007047 0.000013159 0.000036264 32 1 0.000013887 -0.000087985 -0.000050113 33 1 -0.000013760 -0.000002782 -0.000032250 34 1 0.000021384 -0.000006442 -0.000008632 35 1 -0.000017075 -0.000024467 -0.000028144 36 1 -0.000030645 -0.000091700 0.000009323 37 1 0.000014457 0.000074918 0.000027832 38 1 0.000017559 0.000057774 -0.000024445 39 1 0.000002715 -0.000077719 -0.000018820 40 1 -0.000014723 0.000072816 0.000038274 41 1 -0.000040649 0.000014614 -0.000032002 42 1 -0.000031113 0.000009957 -0.000028880 43 1 0.000011769 0.000000677 -0.000026886 44 1 0.000013126 -0.000000900 -0.000013139 45 1 0.000010209 -0.000000781 0.000014365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838689 RMS 0.000147921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000473094 RMS 0.000068352 Search for a local minimum. Step number 4 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.10D-05 DEPred=-6.33D-05 R= 9.63D-01 SS= 1.41D+00 RLast= 5.29D-02 DXNew= 3.6753D-01 1.5865D-01 Trust test= 9.63D-01 RLast= 5.29D-02 DXMaxT set to 2.19D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00532 0.00633 0.00646 0.00667 0.00965 Eigenvalues --- 0.01116 0.01168 0.01173 0.01289 0.01387 Eigenvalues --- 0.01442 0.01519 0.01577 0.01677 0.01743 Eigenvalues --- 0.01758 0.01797 0.01995 0.02028 0.02087 Eigenvalues --- 0.02099 0.02102 0.02109 0.02121 0.02123 Eigenvalues --- 0.02123 0.02133 0.02138 0.02145 0.02154 Eigenvalues --- 0.02170 0.03330 0.04608 0.05323 0.05651 Eigenvalues --- 0.06107 0.07048 0.07112 0.07150 0.07300 Eigenvalues --- 0.07517 0.07798 0.07818 0.09180 0.12645 Eigenvalues --- 0.13409 0.15807 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.16181 0.21421 0.21996 Eigenvalues --- 0.22009 0.22290 0.23346 0.23476 0.23761 Eigenvalues --- 0.24408 0.24593 0.24787 0.24952 0.24970 Eigenvalues --- 0.24986 0.24996 0.24999 0.24999 0.25798 Eigenvalues --- 0.27617 0.28125 0.28947 0.30687 0.31345 Eigenvalues --- 0.31683 0.34030 0.34139 0.34251 0.34343 Eigenvalues --- 0.34402 0.34491 0.34517 0.34554 0.34622 Eigenvalues --- 0.34810 0.34917 0.35167 0.35213 0.35288 Eigenvalues --- 0.35308 0.35314 0.35330 0.35356 0.35459 Eigenvalues --- 0.35526 0.35880 0.36458 0.37869 0.39840 Eigenvalues --- 0.39996 0.41354 0.41660 0.41797 0.41851 Eigenvalues --- 0.42237 0.45111 0.45315 0.45561 0.45747 Eigenvalues --- 0.45861 0.46110 0.46354 0.46863 0.47073 Eigenvalues --- 0.49610 0.66606 0.94524 0.97422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.37624702D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87348 0.03226 0.06956 0.02470 Iteration 1 RMS(Cart)= 0.00499151 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64352 0.00011 0.00003 0.00024 0.00027 2.64379 R2 2.63222 0.00010 0.00003 0.00018 0.00021 2.63243 R3 2.05451 -0.00002 -0.00001 -0.00005 -0.00006 2.05445 R4 2.64101 0.00008 0.00006 0.00012 0.00018 2.64119 R5 2.85383 -0.00003 0.00002 -0.00013 -0.00011 2.85372 R6 2.64130 0.00013 -0.00002 0.00035 0.00033 2.64163 R7 2.05305 -0.00003 -0.00004 -0.00004 -0.00009 2.05297 R8 2.65867 -0.00014 -0.00013 -0.00010 -0.00023 2.65843 R9 2.71676 -0.00006 0.00000 -0.00013 -0.00013 2.71663 R10 2.64574 0.00005 0.00001 0.00010 0.00011 2.64585 R11 2.84871 0.00006 -0.00005 0.00027 0.00022 2.84894 R12 2.05342 0.00000 -0.00001 0.00000 -0.00001 2.05341 R13 2.61690 -0.00008 -0.00045 0.00050 0.00004 2.61694 R14 2.74384 -0.00018 0.00003 -0.00051 -0.00047 2.74337 R15 2.29052 0.00034 0.00032 -0.00009 0.00022 2.29075 R16 2.67404 -0.00018 -0.00020 -0.00011 -0.00032 2.67372 R17 2.58863 -0.00014 -0.00026 0.00007 -0.00019 2.58844 R18 2.74550 0.00000 0.00007 -0.00005 0.00003 2.74552 R19 2.29174 0.00040 0.00022 0.00010 0.00032 2.29206 R20 2.92037 -0.00009 -0.00013 -0.00013 -0.00025 2.92012 R21 2.06497 0.00000 0.00001 0.00001 0.00003 2.06500 R22 2.06525 -0.00002 -0.00003 -0.00002 -0.00005 2.06521 R23 2.07079 0.00001 0.00006 -0.00007 -0.00002 2.07077 R24 2.06785 -0.00001 -0.00002 0.00002 -0.00001 2.06784 R25 2.07334 -0.00002 0.00000 -0.00007 -0.00007 2.07326 R26 2.06715 -0.00002 -0.00003 0.00000 -0.00004 2.06711 R27 2.05974 -0.00008 -0.00003 -0.00020 -0.00022 2.05952 R28 2.06583 -0.00002 -0.00006 0.00004 -0.00003 2.06580 R29 2.06493 -0.00002 -0.00005 0.00003 -0.00002 2.06491 R30 2.75201 0.00047 -0.00006 0.00134 0.00129 2.75330 R31 2.89385 -0.00012 -0.00003 -0.00026 -0.00028 2.89357 R32 2.64863 -0.00016 0.00053 -0.00110 -0.00057 2.64806 R33 2.85181 0.00010 -0.00002 0.00028 0.00026 2.85206 R34 2.06197 -0.00007 -0.00002 -0.00021 -0.00023 2.06174 R35 2.07064 -0.00004 -0.00001 -0.00013 -0.00014 2.07049 R36 2.43048 0.00019 0.00000 0.00025 0.00025 2.43073 R37 2.77553 -0.00008 0.00001 -0.00022 -0.00021 2.77533 R38 2.65916 0.00008 -0.00006 0.00031 0.00025 2.65940 R39 2.62631 0.00002 0.00005 -0.00002 0.00003 2.62634 R40 2.04926 0.00001 0.00000 0.00002 0.00002 2.04928 R41 2.65178 0.00006 0.00005 0.00006 0.00011 2.65189 R42 2.63569 0.00006 0.00003 0.00009 0.00012 2.63580 R43 2.05162 -0.00004 -0.00005 -0.00004 -0.00009 2.05153 R44 2.63449 0.00005 0.00000 0.00014 0.00014 2.63463 R45 2.05206 -0.00003 -0.00001 -0.00006 -0.00007 2.05199 R46 2.64325 0.00009 0.00002 0.00018 0.00020 2.64345 R47 2.05207 -0.00001 -0.00001 -0.00004 -0.00004 2.05203 R48 2.05219 -0.00002 -0.00002 -0.00002 -0.00005 2.05214 A1 2.11223 -0.00001 0.00003 -0.00006 -0.00002 2.11220 A2 2.08639 0.00002 -0.00001 0.00012 0.00011 2.08651 A3 2.08450 -0.00001 -0.00002 -0.00007 -0.00009 2.08441 A4 2.04973 -0.00004 0.00003 -0.00015 -0.00012 2.04961 A5 2.11819 0.00003 -0.00001 0.00011 0.00010 2.11829 A6 2.11522 0.00001 -0.00002 0.00004 0.00003 2.11525 A7 2.12173 -0.00002 -0.00013 0.00011 -0.00002 2.12171 A8 2.09005 0.00004 -0.00001 0.00023 0.00022 2.09027 A9 2.07106 -0.00002 0.00014 -0.00034 -0.00019 2.07087 A10 2.11370 0.00006 0.00012 0.00002 0.00014 2.11384 A11 2.06017 -0.00001 0.00041 -0.00055 -0.00014 2.06003 A12 2.10929 -0.00005 -0.00053 0.00052 -0.00001 2.10929 A13 2.03878 -0.00001 0.00004 -0.00012 -0.00008 2.03870 A14 2.13396 -0.00004 -0.00014 0.00003 -0.00011 2.13385 A15 2.11005 0.00005 0.00009 0.00009 0.00018 2.11023 A16 2.12982 0.00002 -0.00009 0.00019 0.00010 2.12991 A17 2.08273 0.00000 0.00002 0.00000 0.00002 2.08275 A18 2.07063 -0.00002 0.00007 -0.00019 -0.00012 2.07051 A19 2.13697 0.00000 -0.00004 -0.00015 -0.00019 2.13678 A20 2.17715 -0.00003 0.00024 -0.00079 -0.00055 2.17661 A21 1.94580 0.00002 0.00016 -0.00026 -0.00008 1.94572 A22 2.23428 -0.00020 -0.00011 -0.00069 -0.00080 2.23348 A23 1.86770 0.00003 0.00010 0.00019 0.00030 1.86799 A24 2.18095 0.00017 0.00002 0.00057 0.00058 2.18153 A25 1.95313 -0.00004 0.00003 -0.00028 -0.00025 1.95288 A26 2.15019 0.00003 0.00015 -0.00015 -0.00001 2.15018 A27 2.17801 0.00001 -0.00012 0.00019 0.00006 2.17807 A28 2.22553 0.00000 0.00007 -0.00018 -0.00012 2.22541 A29 1.85730 0.00005 0.00015 0.00006 0.00022 1.85753 A30 2.20035 -0.00005 -0.00023 0.00014 -0.00010 2.20024 A31 1.94269 -0.00001 -0.00003 -0.00011 -0.00014 1.94255 A32 1.93013 -0.00004 0.00002 -0.00014 -0.00012 1.93001 A33 1.92772 0.00012 0.00014 0.00053 0.00067 1.92839 A34 1.89362 0.00004 0.00013 0.00007 0.00020 1.89382 A35 1.88340 -0.00009 -0.00024 -0.00045 -0.00068 1.88272 A36 1.88453 -0.00002 -0.00004 0.00009 0.00006 1.88459 A37 1.94386 -0.00002 -0.00003 -0.00002 -0.00004 1.94381 A38 1.94228 -0.00002 -0.00011 -0.00007 -0.00017 1.94210 A39 1.94595 -0.00002 -0.00003 -0.00002 -0.00005 1.94591 A40 1.87064 0.00001 -0.00001 -0.00002 -0.00003 1.87061 A41 1.88322 0.00004 0.00018 0.00015 0.00033 1.88355 A42 1.87436 0.00001 0.00000 -0.00003 -0.00002 1.87434 A43 1.87400 0.00007 -0.00005 0.00048 0.00043 1.87443 A44 1.92622 -0.00003 -0.00016 0.00015 -0.00001 1.92621 A45 1.92303 -0.00002 -0.00008 0.00002 -0.00006 1.92297 A46 1.92128 -0.00004 -0.00005 -0.00038 -0.00044 1.92085 A47 1.92097 -0.00004 -0.00004 -0.00032 -0.00036 1.92061 A48 1.89844 0.00007 0.00037 0.00005 0.00043 1.89887 A49 1.78209 -0.00004 -0.00002 0.00019 0.00018 1.78228 A50 1.93165 0.00006 0.00011 0.00003 0.00014 1.93179 A51 2.06465 0.00000 -0.00019 0.00073 0.00053 2.06519 A52 1.87501 -0.00009 0.00009 -0.00179 -0.00171 1.87330 A53 1.99339 0.00012 0.00006 0.00084 0.00090 1.99429 A54 1.81278 -0.00006 -0.00002 -0.00028 -0.00029 1.81249 A55 1.92561 0.00005 0.00000 0.00043 0.00042 1.92604 A56 1.77253 0.00001 0.00002 0.00030 0.00032 1.77285 A57 1.96592 -0.00002 -0.00003 0.00015 0.00012 1.96605 A58 1.91494 0.00004 0.00038 -0.00036 0.00001 1.91495 A59 1.97498 0.00004 0.00012 -0.00002 0.00010 1.97508 A60 1.93057 -0.00004 -0.00008 0.00002 -0.00006 1.93051 A61 1.90204 -0.00003 -0.00037 -0.00008 -0.00045 1.90159 A62 1.91813 -0.00009 -0.00025 0.00009 -0.00016 1.91797 A63 1.97109 0.00008 0.00015 0.00004 0.00019 1.97128 A64 2.18735 -0.00009 -0.00011 -0.00018 -0.00028 2.18707 A65 2.12466 0.00000 -0.00004 0.00014 0.00010 2.12476 A66 2.09996 -0.00001 0.00000 -0.00005 -0.00005 2.09991 A67 2.07606 0.00006 0.00019 0.00011 0.00030 2.07636 A68 2.10717 -0.00005 -0.00019 -0.00006 -0.00025 2.10692 A69 2.10581 0.00005 0.00001 0.00021 0.00022 2.10603 A70 2.10193 -0.00010 -0.00004 -0.00036 -0.00040 2.10153 A71 2.07544 0.00005 0.00003 0.00015 0.00018 2.07562 A72 2.10393 -0.00004 -0.00004 -0.00014 -0.00018 2.10376 A73 2.09599 0.00003 0.00007 0.00005 0.00013 2.09612 A74 2.08325 0.00001 -0.00003 0.00009 0.00005 2.08330 A75 2.09661 0.00000 0.00002 0.00001 0.00003 2.09664 A76 2.08871 -0.00001 0.00000 -0.00005 -0.00005 2.08866 A77 2.09786 0.00000 -0.00001 0.00003 0.00002 2.09789 A78 2.08930 0.00002 0.00000 0.00012 0.00012 2.08942 A79 2.09694 -0.00001 -0.00001 -0.00001 -0.00001 2.09693 A80 2.09694 -0.00002 0.00000 -0.00011 -0.00011 2.09684 A81 2.10113 -0.00002 -0.00002 -0.00009 -0.00010 2.10103 A82 2.08756 0.00001 0.00000 0.00008 0.00008 2.08764 A83 2.09449 0.00001 0.00001 0.00001 0.00002 2.09452 D1 -0.00459 0.00000 0.00005 0.00010 0.00015 -0.00445 D2 -3.13723 0.00000 0.00006 -0.00024 -0.00018 -3.13741 D3 -3.13420 0.00001 0.00010 0.00017 0.00027 -3.13393 D4 0.01635 0.00000 0.00011 -0.00017 -0.00006 0.01629 D5 0.01327 0.00001 -0.00001 0.00020 0.00019 0.01346 D6 -3.12445 0.00001 0.00007 0.00017 0.00025 -3.12420 D7 -3.14029 0.00000 -0.00006 0.00013 0.00007 -3.14023 D8 0.00517 0.00001 0.00002 0.00011 0.00013 0.00530 D9 -0.01751 -0.00001 -0.00006 -0.00035 -0.00041 -0.01793 D10 3.09573 0.00000 0.00009 -0.00023 -0.00014 3.09559 D11 3.11514 -0.00001 -0.00007 -0.00002 -0.00009 3.11505 D12 -0.05481 0.00001 0.00008 0.00011 0.00018 -0.05462 D13 -0.63265 0.00002 0.00008 0.00032 0.00039 -0.63225 D14 1.45355 0.00000 -0.00002 0.00023 0.00021 1.45376 D15 -2.73732 -0.00001 -0.00011 0.00015 0.00003 -2.73728 D16 2.51824 0.00001 0.00009 -0.00003 0.00006 2.51830 D17 -1.67875 0.00000 -0.00001 -0.00011 -0.00013 -1.67888 D18 0.41357 -0.00002 -0.00010 -0.00020 -0.00030 0.41327 D19 0.03172 0.00001 0.00004 0.00032 0.00036 0.03209 D20 -3.11775 -0.00001 -0.00025 -0.00002 -0.00026 -3.11802 D21 -3.08182 0.00000 -0.00011 0.00019 0.00009 -3.08173 D22 0.05189 -0.00002 -0.00039 -0.00015 -0.00054 0.05135 D23 -0.02228 -0.00001 0.00000 -0.00002 -0.00002 -0.02230 D24 3.08925 -0.00002 -0.00022 -0.00015 -0.00037 3.08887 D25 3.12742 0.00001 0.00029 0.00033 0.00062 3.12804 D26 -0.04424 0.00000 0.00007 0.00020 0.00027 -0.04397 D27 -1.88723 -0.00006 0.00193 -0.00592 -0.00399 -1.89122 D28 1.50430 -0.00001 -0.00009 0.00042 0.00033 1.50462 D29 1.24650 -0.00008 0.00165 -0.00626 -0.00461 1.24189 D30 -1.64516 -0.00003 -0.00037 0.00008 -0.00030 -1.64546 D31 0.00026 0.00000 -0.00002 -0.00023 -0.00025 0.00002 D32 3.13800 -0.00001 -0.00010 -0.00021 -0.00031 3.13770 D33 -3.11170 0.00002 0.00021 -0.00010 0.00011 -3.11159 D34 0.02604 0.00001 0.00012 -0.00008 0.00004 0.02609 D35 0.90942 -0.00001 -0.00026 0.00016 -0.00010 0.90932 D36 3.01572 0.00000 -0.00010 0.00007 -0.00003 3.01569 D37 -1.18238 0.00003 -0.00004 0.00044 0.00040 -1.18198 D38 -2.26345 -0.00003 -0.00050 0.00002 -0.00047 -2.26392 D39 -0.15715 -0.00001 -0.00033 -0.00006 -0.00040 -0.15755 D40 1.92794 0.00001 -0.00028 0.00030 0.00003 1.92797 D41 0.11686 0.00000 -0.00101 0.00259 0.00158 0.11844 D42 -3.04850 0.00012 -0.00049 0.00602 0.00552 -3.04298 D43 3.03826 -0.00005 0.00078 -0.00307 -0.00228 3.03597 D44 -0.12711 0.00007 0.00130 0.00036 0.00166 -0.12545 D45 3.09429 -0.00012 -0.00036 -0.00548 -0.00584 3.08845 D46 1.10280 -0.00002 -0.00049 -0.00354 -0.00403 1.09877 D47 -0.98473 0.00000 -0.00043 -0.00373 -0.00415 -0.98889 D48 0.17896 -0.00007 -0.00216 0.00024 -0.00193 0.17703 D49 -1.81253 0.00003 -0.00230 0.00218 -0.00012 -1.81266 D50 2.38312 0.00005 -0.00223 0.00199 -0.00024 2.38288 D51 0.00924 -0.00004 0.00029 -0.00091 -0.00062 0.00861 D52 -3.06977 0.00001 -0.00081 0.00334 0.00253 -3.06724 D53 3.12798 0.00007 0.00079 0.00236 0.00315 3.13112 D54 0.04897 0.00011 -0.00032 0.00661 0.00630 0.05527 D55 -3.04329 0.00003 -0.00112 0.00394 0.00281 -3.04048 D56 0.10184 -0.00001 -0.00162 0.00105 -0.00057 0.10128 D57 0.03452 -0.00001 0.00001 -0.00041 -0.00040 0.03412 D58 -3.10353 -0.00005 -0.00049 -0.00330 -0.00378 -3.10731 D59 -0.04556 -0.00003 0.00067 -0.00290 -0.00223 -0.04780 D60 2.04869 -0.00006 0.00049 -0.00299 -0.00251 2.04618 D61 -2.13761 -0.00001 0.00080 -0.00282 -0.00202 -2.13963 D62 -3.11643 0.00002 -0.00058 0.00192 0.00134 -3.11509 D63 -1.02218 0.00000 -0.00077 0.00183 0.00107 -1.02111 D64 1.07471 0.00004 -0.00045 0.00201 0.00155 1.07626 D65 -0.16564 0.00004 0.00225 -0.00081 0.00143 -0.16421 D66 1.86725 0.00006 0.00240 -0.00140 0.00099 1.86825 D67 -2.41546 -0.00001 0.00247 -0.00242 0.00004 -2.41542 D68 2.97943 0.00001 0.00176 -0.00365 -0.00189 2.97754 D69 -1.27086 0.00002 0.00191 -0.00424 -0.00233 -1.27318 D70 0.72961 -0.00004 0.00198 -0.00526 -0.00328 0.72633 D71 -2.03359 0.00000 0.00063 -0.00312 -0.00248 -2.03607 D72 2.31756 0.00007 0.00056 -0.00242 -0.00187 2.31569 D73 0.19960 0.00000 0.00046 -0.00239 -0.00193 0.19767 D74 1.95543 0.00005 -0.00033 0.00258 0.00224 1.95767 D75 -0.16247 0.00000 -0.00048 0.00234 0.00186 -0.16061 D76 -2.28456 0.00003 -0.00026 0.00260 0.00234 -2.28222 D77 -2.22960 0.00010 -0.00047 0.00420 0.00374 -2.22586 D78 1.93569 0.00005 -0.00061 0.00396 0.00336 1.93905 D79 -0.18639 0.00008 -0.00039 0.00422 0.00383 -0.18256 D80 -0.19283 0.00001 -0.00034 0.00229 0.00194 -0.19089 D81 -2.31073 -0.00004 -0.00049 0.00205 0.00156 -2.30916 D82 1.85037 -0.00001 -0.00027 0.00231 0.00204 1.85241 D83 -0.11955 0.00002 -0.00039 0.00153 0.00114 -0.11841 D84 0.13971 0.00002 0.00013 -0.00148 -0.00135 0.13836 D85 -3.01565 0.00001 0.00007 -0.00096 -0.00089 -3.01654 D86 2.25128 0.00003 0.00017 -0.00113 -0.00095 2.25032 D87 -0.90409 0.00002 0.00012 -0.00060 -0.00049 -0.90457 D88 -1.89210 -0.00001 -0.00027 -0.00123 -0.00150 -1.89361 D89 1.23572 -0.00002 -0.00033 -0.00071 -0.00104 1.23468 D90 -0.02044 -0.00001 0.00015 0.00010 0.00025 -0.02019 D91 3.13436 0.00000 0.00021 -0.00040 -0.00019 3.13417 D92 3.10741 0.00000 0.00016 -0.00103 -0.00088 3.10653 D93 -0.03744 0.00000 0.00011 -0.00092 -0.00081 -0.03825 D94 -0.04909 -0.00001 0.00009 -0.00047 -0.00037 -0.04947 D95 3.08924 -0.00001 0.00005 -0.00036 -0.00031 3.08893 D96 3.13850 0.00000 -0.00005 0.00009 0.00003 3.13853 D97 0.00012 0.00000 -0.00001 -0.00002 -0.00003 0.00009 D98 -0.00403 0.00000 -0.00007 0.00000 -0.00006 -0.00409 D99 3.14077 0.00000 -0.00002 -0.00011 -0.00013 3.14064 D100 0.00071 0.00000 0.00000 0.00004 0.00004 0.00075 D101 3.14128 0.00000 0.00001 -0.00005 -0.00004 3.14124 D102 -3.13993 0.00000 0.00001 0.00013 0.00014 -3.13979 D103 0.00064 0.00000 0.00002 0.00004 0.00006 0.00070 D104 -3.13875 0.00000 0.00005 -0.00014 -0.00009 -3.13884 D105 -0.00241 0.00000 0.00007 -0.00001 0.00006 -0.00235 D106 -0.00035 0.00000 0.00001 -0.00003 -0.00002 -0.00038 D107 3.13598 0.00000 0.00003 0.00010 0.00013 3.13611 D108 -0.00023 0.00000 0.00000 0.00006 0.00007 -0.00016 D109 3.14006 0.00000 0.00000 0.00011 0.00011 3.14017 D110 -3.13661 0.00000 -0.00002 -0.00006 -0.00008 -3.13669 D111 0.00368 0.00000 -0.00002 -0.00002 -0.00004 0.00364 D112 0.00105 0.00000 -0.00001 -0.00004 -0.00006 0.00100 D113 -3.14105 0.00000 -0.00002 0.00005 0.00002 -3.14103 D114 -3.13923 0.00000 -0.00001 -0.00009 -0.00009 -3.13932 D115 0.00185 0.00000 -0.00002 0.00000 -0.00002 0.00183 D116 -0.00130 0.00000 0.00001 -0.00001 0.00000 -0.00130 D117 3.14133 0.00000 0.00000 0.00008 0.00008 3.14141 D118 3.14081 0.00000 0.00002 -0.00010 -0.00008 3.14073 D119 0.00024 0.00000 0.00001 -0.00001 0.00000 0.00025 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.021606 0.001800 NO RMS Displacement 0.004991 0.001200 NO Predicted change in Energy=-4.059312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618085 3.932683 -0.307704 2 6 0 0.344908 3.318271 0.919148 3 6 0 0.725399 1.981760 1.068852 4 6 0 1.335855 1.273902 0.029438 5 6 0 1.626358 1.893605 -1.199633 6 6 0 1.250166 3.235454 -1.334767 7 7 0 1.668989 -0.106030 0.256257 8 8 0 3.979060 0.135426 0.497218 9 6 0 2.975252 -0.538753 0.411735 10 7 0 2.938137 -1.951370 0.482429 11 6 0 1.661848 -2.435133 0.367288 12 6 0 2.343649 1.174504 -2.313735 13 6 0 -0.344679 4.065004 2.035985 14 6 0 4.113949 -2.766319 0.735710 15 8 0 1.294471 -3.585006 0.485496 16 6 0 0.760619 -1.219987 0.052597 17 8 0 0.372936 -1.318369 -1.348411 18 6 0 -0.574219 -1.215512 0.802790 19 7 0 -1.005922 -1.111449 -1.488251 20 6 0 -1.556799 -1.034680 -0.328433 21 6 0 -3.821587 -0.611972 -1.296811 22 6 0 -2.999708 -0.810242 -0.171783 23 6 0 -3.581538 -0.794058 1.105137 24 6 0 -4.952134 -0.584403 1.256799 25 6 0 -5.758271 -0.388246 0.136347 26 6 0 -5.186774 -0.403824 -1.140342 27 1 0 0.343285 4.973612 -0.458976 28 1 0 0.570508 1.480219 2.020005 29 1 0 1.463736 3.744361 -2.270793 30 1 0 1.862432 0.221146 -2.545342 31 1 0 2.356703 1.785632 -3.219657 32 1 0 3.381742 0.967189 -2.030594 33 1 0 -0.032734 5.113400 2.066821 34 1 0 -1.434299 4.054764 1.908300 35 1 0 -0.125518 3.619839 3.010839 36 1 0 4.968968 -2.093591 0.800126 37 1 0 3.999717 -3.318180 1.672423 38 1 0 4.259934 -3.480616 -0.078213 39 1 0 -0.632274 -0.424729 1.552210 40 1 0 -0.725445 -2.183131 1.294025 41 1 0 -3.372544 -0.623457 -2.283839 42 1 0 -2.966192 -0.950026 1.985818 43 1 0 -5.387811 -0.575958 2.251393 44 1 0 -6.825258 -0.224478 0.254134 45 1 0 -5.810271 -0.251725 -2.016354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399033 0.000000 3 C 2.390089 1.397658 0.000000 4 C 2.774522 2.439877 1.397891 0.000000 5 C 2.443356 2.856749 2.442441 1.406783 0.000000 6 C 1.393022 2.430325 2.761252 2.390833 1.400122 7 N 4.211135 3.730744 2.430954 1.437581 2.473859 8 O 5.134512 4.849287 3.784444 2.915730 3.392006 9 C 5.105642 4.696042 3.441893 2.473762 3.214404 10 N 6.374090 5.889369 4.550781 3.629723 4.397036 11 C 6.488000 5.927946 4.569253 3.738631 4.603746 12 C 3.822209 4.363740 3.835660 2.552643 1.507593 13 C 2.537185 1.510122 2.533836 3.826314 4.366828 14 C 7.628001 7.159717 5.842731 4.953788 5.625705 15 O 7.589619 6.981759 5.626102 4.880440 5.741515 16 C 5.167218 4.638913 3.359345 2.559476 3.465840 17 O 5.358799 5.161496 4.105879 3.089588 3.451085 18 C 5.399880 4.627475 3.461552 3.231662 4.303353 19 N 5.429030 5.219457 4.370834 3.671131 4.005316 20 C 5.422661 4.911327 4.032337 3.718208 4.412067 21 C 6.429845 6.141413 5.744465 5.649306 5.997288 22 C 5.966761 5.424131 4.817766 4.814691 5.455984 23 C 6.478815 5.688833 5.124080 5.441906 6.297435 24 C 7.340237 6.588135 6.233370 6.670721 7.446553 25 C 7.715279 7.183303 6.965951 7.287029 7.843752 26 C 7.293488 6.978179 6.747247 6.835776 7.190304 27 H 1.087166 2.153922 3.381042 3.861553 3.417790 28 H 3.381579 2.154348 1.086383 2.142587 3.413470 29 H 2.145765 3.407205 3.847743 3.377955 2.144557 30 H 4.508983 4.888532 4.177918 2.831090 2.159580 31 H 4.013987 4.850362 4.592486 3.443925 2.150712 32 H 4.404577 4.842615 4.206194 2.919496 2.151770 33 H 2.730573 2.163852 3.373111 4.556941 4.877436 34 H 3.022890 2.164815 3.109071 4.351675 4.868006 35 H 3.415193 2.165044 2.679306 4.065438 4.876169 36 H 7.514882 7.119294 5.889701 5.013331 5.574030 37 H 8.242048 7.613641 6.258979 5.557228 6.406578 38 H 8.262732 7.908667 6.606530 5.582766 6.088970 39 H 4.899971 3.919911 2.805013 3.012924 4.248380 40 H 6.463265 5.617082 4.416103 4.218911 5.326264 41 H 6.370922 6.294107 5.900917 5.578551 5.700888 42 H 6.476738 5.506317 4.802503 5.223111 6.270953 43 H 7.933953 7.057192 6.731394 7.318931 8.197981 44 H 8.544063 8.025247 7.908456 8.300566 8.833433 45 H 7.858277 7.697289 7.564518 7.588143 7.782861 6 7 8 9 10 6 C 0.000000 7 N 3.724553 0.000000 8 O 4.518098 2.335121 0.000000 9 C 4.502315 1.384827 1.212211 0.000000 10 N 5.749312 2.251037 2.332050 1.414871 0.000000 11 C 5.934816 2.331759 3.463254 2.307220 1.369744 12 C 2.530138 2.949541 3.414046 3.280604 4.235922 13 C 3.820164 4.961837 6.041863 5.903788 7.027601 14 C 6.964870 3.644837 2.914652 2.522625 1.452869 15 O 7.059320 3.506578 4.587894 3.479960 2.317415 16 C 4.692057 1.451728 3.520396 2.344709 2.336933 17 O 4.637567 2.392589 4.303951 3.236969 3.214486 18 C 5.263899 2.561568 4.759281 3.634511 3.602882 19 N 4.899904 3.348034 5.508796 4.448335 4.488279 20 C 5.208244 3.407339 5.718092 4.618796 4.658568 21 C 6.366066 5.728387 8.039106 7.008674 7.117130 22 C 5.981774 4.740872 7.074253 6.009522 6.081790 23 C 6.747997 5.363024 7.641737 6.598294 6.650812 24 C 7.731497 6.713360 8.992293 7.972432 8.045161 25 C 8.025806 7.433587 9.758077 8.739160 8.842547 26 C 7.397049 7.002904 9.326569 8.309381 8.428669 27 H 2.147239 5.298284 6.127088 6.170216 7.454855 28 H 3.846723 2.614126 3.968070 3.527829 4.443603 29 H 1.086620 4.610165 5.197417 5.275008 6.495801 30 H 3.305513 2.827264 3.707375 3.249634 3.878706 31 H 2.622827 4.016630 4.378400 4.355730 5.292324 32 H 3.189486 3.052050 2.727352 2.897942 3.876861 33 H 4.091859 5.780697 6.583189 6.613178 7.826068 34 H 4.288952 5.447188 6.830580 6.540968 7.564718 35 H 4.574336 4.968911 5.941968 5.802069 6.842310 36 H 6.840028 3.890508 2.457679 2.557982 2.060446 37 H 7.717082 4.213754 3.648140 3.219328 2.100288 38 H 7.466139 4.267633 3.672298 3.247309 2.097632 39 H 5.027440 2.660240 4.763526 3.785225 4.027766 40 H 6.338348 3.335359 5.304995 4.144583 3.759552 41 H 6.096013 5.668939 7.896598 6.896942 7.017142 42 H 6.806041 5.018826 7.185447 6.160165 6.174461 43 H 8.452819 7.348458 9.556226 8.563092 8.622204 44 H 8.927945 8.495073 10.813043 9.806814 9.917568 45 H 7.904097 7.818268 10.114293 9.119398 9.255665 11 12 13 14 15 11 C 0.000000 12 C 4.547771 0.000000 13 C 7.004462 5.873854 0.000000 14 C 2.501643 5.288020 8.260572 0.000000 15 O 1.212908 5.620445 7.975806 2.946576 0.000000 16 C 1.545258 3.720094 5.752099 3.755343 2.462867 17 O 2.419107 3.321141 6.399205 4.520541 3.057791 18 C 2.584015 4.892735 5.427459 4.938463 3.034333 19 N 3.508869 4.138434 6.297075 5.822171 3.912285 20 C 3.578405 4.902592 5.750347 6.023981 3.911058 21 C 6.013418 6.498904 6.713458 8.470246 6.179773 22 C 4.965982 6.089223 5.974231 7.433296 5.154736 23 C 5.543523 7.118410 5.912210 7.952786 5.652328 24 C 6.925402 8.310891 6.591870 9.339494 6.972704 25 C 7.700730 8.607334 7.262716 10.172276 7.751281 26 C 7.300876 7.783010 7.314735 9.777750 7.400662 27 H 7.570392 4.677051 2.742935 8.692049 8.662951 28 H 4.387765 4.692419 2.742068 5.677894 5.341849 29 H 6.721969 2.716662 4.682042 7.645367 7.832330 30 H 3.947083 1.092750 6.374570 4.975899 4.898505 31 H 5.582460 1.092860 6.333623 6.281170 6.610617 32 H 4.503740 1.095803 6.326116 4.704003 5.604453 33 H 7.920882 6.352273 1.094255 9.003155 8.940041 34 H 7.353885 6.355657 1.097124 8.870468 8.236301 35 H 6.844394 6.358265 1.093866 7.995768 7.765534 36 H 3.352767 5.221961 8.227423 1.089849 3.978095 37 H 2.819358 6.230267 8.574227 1.093175 2.966201 38 H 2.835764 5.508162 9.088932 1.092704 3.020370 39 H 3.272424 5.134120 4.524870 5.355030 3.851958 40 H 2.573230 5.805943 6.303545 4.906277 2.588249 41 H 5.971243 5.992363 7.057656 8.352072 6.182315 42 H 5.122884 7.155012 5.659096 7.415530 5.229468 43 H 7.530211 9.147676 6.856975 9.868050 7.538279 44 H 8.771019 9.623926 7.973239 11.240957 8.790715 45 H 8.141350 8.283053 8.057809 10.601281 8.236951 16 17 18 19 20 16 C 0.000000 17 O 1.456984 0.000000 18 C 1.531209 2.352732 0.000000 19 N 2.346628 1.401293 2.333681 0.000000 20 C 2.355833 2.201070 1.509247 1.286288 0.000000 21 C 4.815309 4.253902 3.913819 2.866024 2.499141 22 C 3.789235 3.607960 2.645191 2.408111 1.468639 23 C 4.488161 4.683233 3.051722 3.668814 2.492507 24 C 5.872786 5.973458 4.446410 4.835873 3.774124 25 C 6.572270 6.376624 5.291778 5.074166 4.276245 26 C 6.120516 5.638267 5.070529 4.254562 3.772784 27 H 6.228687 6.354605 6.382721 6.317257 6.302931 28 H 3.346334 4.383761 3.171589 4.637859 4.045406 29 H 5.526054 5.260406 6.180656 5.503678 5.977929 30 H 3.168619 2.453844 4.383063 3.334773 4.264144 31 H 4.721110 4.131794 5.811820 4.764252 5.623952 32 H 3.999213 3.839539 5.333092 4.885332 5.594105 33 H 6.693153 7.293561 6.476582 7.234250 6.771920 34 H 6.007021 6.537801 5.453229 6.197566 5.560614 35 H 5.741111 6.605863 5.334551 6.588020 5.904562 36 H 4.362589 5.132319 5.612304 6.473067 6.706755 37 H 4.185451 5.126229 5.108656 6.317907 6.331877 38 H 4.168064 4.625740 5.410720 5.943938 6.315028 39 H 2.195774 3.197287 1.091027 3.139363 2.182568 40 H 2.162677 2.989435 1.095658 2.994701 2.154636 41 H 4.785167 3.922569 4.208139 2.544011 2.699935 42 H 4.207059 4.733132 2.681711 3.992227 2.710962 43 H 6.561453 6.833445 5.067361 5.785554 4.641399 44 H 7.653574 7.455115 6.352847 6.138998 5.362134 45 H 6.956629 6.309986 6.024342 4.909153 4.642642 21 22 23 24 25 21 C 0.000000 22 C 1.407296 0.000000 23 C 2.420771 1.403322 0.000000 24 C 2.792816 2.429777 1.394808 0.000000 25 C 2.419657 2.807613 2.416900 1.394184 0.000000 26 C 1.389800 2.426219 2.787694 2.415357 1.398851 27 H 7.017611 6.686632 7.149595 7.866186 8.144502 28 H 5.888040 4.774577 4.821702 5.945142 6.862417 29 H 6.918158 6.713612 7.579508 8.505615 8.661995 30 H 5.878859 5.507990 6.632756 7.844966 8.101724 31 H 6.900515 6.687245 7.785972 8.892403 9.046619 32 H 7.410811 6.880214 7.837223 9.092187 9.490662 33 H 7.645214 6.993126 6.958226 7.571102 8.171696 34 H 6.144127 5.517747 5.363468 5.858454 6.448015 35 H 7.079900 6.165684 5.921002 6.636906 7.487012 36 H 9.157849 8.129662 8.654073 10.045619 10.882209 37 H 8.792764 7.660470 8.010521 9.369200 10.303513 38 H 8.661701 7.735765 8.372968 9.748461 10.486812 39 H 4.280618 2.953898 3.005734 4.332892 5.318068 40 H 4.332097 3.034088 3.181583 4.519095 5.467282 41 H 1.084434 2.152830 3.399697 3.877209 3.406511 42 H 3.409052 2.162384 1.085623 2.146885 3.395858 43 H 3.878673 3.410235 2.150370 1.085865 2.155434 44 H 3.402591 3.893502 3.401521 2.154873 1.085889 45 H 2.145317 3.407880 3.873639 3.400089 2.157652 26 27 28 29 30 26 C 0.000000 27 H 7.743554 0.000000 28 H 6.832547 4.289612 0.000000 29 H 7.919258 2.459502 4.933066 0.000000 30 H 7.214979 5.408019 4.908841 3.556315 0.000000 31 H 8.125350 4.673161 5.544171 2.352521 1.773872 32 H 8.723055 5.268171 4.957175 3.383655 1.769137 33 H 8.203034 2.557456 3.683218 4.788380 6.985546 34 H 6.576799 3.099691 3.264967 5.095074 6.737952 35 H 7.683649 3.753943 2.458491 5.516962 6.809861 36 H 10.476633 8.539768 5.797127 7.469864 5.118665 37 H 10.039758 9.309467 5.908039 8.477006 5.906298 38 H 9.991749 9.325186 6.528727 8.051486 5.053492 39 H 5.290911 5.842830 2.300944 6.032406 4.840521 40 H 5.384750 7.445412 3.953058 7.255039 5.217125 41 H 2.155750 6.961659 6.204529 6.516718 5.309116 42 H 3.873267 7.212429 4.291329 7.731770 6.724482 43 H 3.402045 8.425514 6.307374 9.276800 8.729838 44 H 2.159018 8.883505 7.792409 9.530706 9.138469 45 H 1.085947 8.221668 7.746364 8.303290 7.705440 31 32 33 34 35 31 H 0.000000 32 H 1.770431 0.000000 33 H 6.688072 6.755629 0.000000 34 H 6.768797 6.945665 1.763582 0.000000 35 H 6.953044 6.689803 1.769323 1.765689 0.000000 36 H 6.166925 4.461013 8.863536 8.946070 7.967705 37 H 7.258157 5.697246 9.354558 9.162122 8.181995 38 H 6.420618 4.936191 9.843032 9.651554 8.898927 39 H 6.049000 5.557539 5.594206 4.564636 4.329310 40 H 6.754557 6.151958 7.369968 6.308022 6.081268 41 H 6.285199 6.943678 7.936882 6.573932 7.522124 42 H 7.931835 7.752647 6.736235 5.234561 5.477568 43 H 9.771745 9.880373 7.815351 6.098488 6.772975 44 H 10.020787 10.527245 8.827069 7.078885 8.201506 45 H 8.502836 9.272489 8.879010 7.286830 8.519277 36 37 38 39 40 36 H 0.000000 37 H 1.788846 0.000000 38 H 1.788309 1.777308 0.000000 39 H 5.892762 5.462770 5.994199 0.000000 40 H 5.716493 4.874287 5.331088 1.779696 0.000000 41 H 9.014042 8.789981 8.442917 4.718458 4.716018 42 H 8.104343 7.364120 7.929754 2.431281 2.649542 43 H 10.567510 9.796973 10.341329 4.809039 5.023666 44 H 11.953889 11.347362 11.558303 6.330731 6.490410 45 H 11.292344 10.919986 10.751332 6.290964 6.367448 41 42 43 44 45 41 H 0.000000 42 H 4.301365 0.000000 43 H 4.963052 2.464690 0.000000 44 H 4.303688 4.291566 2.485726 0.000000 45 H 2.480372 4.959213 4.300844 2.487179 0.000000 Stoichiometry C20H19N3O3 Framework group C1[X(C20H19N3O3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615416 3.933125 0.313623 2 6 0 -0.345492 3.318797 -0.913991 3 6 0 -0.726709 1.982404 -1.062905 4 6 0 -1.334728 1.274574 -0.022045 5 6 0 -1.621971 1.894197 1.207832 6 6 0 -1.245088 3.235931 1.342187 7 7 0 -1.668794 -0.105242 -0.248198 8 8 0 -3.979401 0.136848 -0.483306 9 6 0 -2.975558 -0.537605 -0.400438 10 7 0 -2.938989 -1.950222 -0.471404 11 6 0 -1.662541 -2.434333 -0.359541 12 6 0 -2.336639 1.175142 2.323648 13 6 0 0.341473 4.065492 -2.032469 14 6 0 -4.115649 -2.764832 -0.721823 15 8 0 -1.295764 -3.584287 -0.478820 16 6 0 -0.760205 -1.219462 -0.046970 17 8 0 -0.369017 -1.318124 1.353045 18 6 0 0.572739 -1.215241 -0.800523 19 7 0 1.010243 -1.111581 1.489435 20 6 0 1.558215 -1.034809 0.328242 21 6 0 3.825546 -0.612814 1.290962 22 6 0 3.000783 -0.810727 0.167984 23 6 0 3.579398 -0.794533 -1.110396 24 6 0 4.949661 -0.585217 -1.265486 25 6 0 5.758671 -0.389412 -0.147044 26 6 0 5.190390 -0.405003 1.131079 27 1 0 -0.339963 4.973963 0.464333 28 1 0 -0.574346 1.480944 -2.014509 29 1 0 -1.456166 3.744774 2.278812 30 1 0 -1.855089 0.221629 2.553920 31 1 0 -2.347250 1.786158 3.229677 32 1 0 -3.375496 0.968134 2.043098 33 1 0 0.029725 5.113973 -2.062386 34 1 0 1.431409 4.054952 -1.907532 35 1 0 0.119739 3.620508 -3.006823 36 1 0 -4.970653 -2.091872 -0.784000 37 1 0 -4.003923 -3.316604 -1.658891 38 1 0 -4.259769 -3.479194 0.092375 39 1 0 0.629112 -0.424377 -1.549988 40 1 0 0.722474 -2.182836 -1.292260 41 1 0 3.378990 -0.624308 2.279117 42 1 0 2.961793 -0.950228 -1.989543 43 1 0 5.382833 -0.576759 -2.261173 44 1 0 6.825401 -0.225908 -0.267499 45 1 0 5.816132 -0.253178 2.005536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2712950 0.1645426 0.1229805 Standard basis: 6-31G(d,p) (6D, 7F) There are 485 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 485 basis functions, 861 primitive gaussians, 485 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2323.0189799292 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 485 RedAO= T NBF= 485 NBsUse= 485 1.00D-06 NBFU= 485 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1163.52927360 A.U. after 10 cycles Convg = 0.3774D-08 -V/T = 2.0094 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 0.000013971 -0.000018246 -0.000017684 2 6 0.000009770 -0.000020078 -0.000001221 3 6 -0.000022149 -0.000001067 0.000016370 4 6 -0.000006132 0.000049737 -0.000128596 5 6 0.000010693 -0.000064482 0.000039376 6 6 -0.000008031 0.000017665 0.000006033 7 7 -0.000037826 -0.000091223 0.000242296 8 8 0.000121366 0.000115768 0.000151977 9 6 -0.000106879 -0.000274799 -0.000299996 10 7 -0.000000038 0.000129578 -0.000201305 11 6 -0.000008611 0.000232367 0.000323976 12 6 -0.000007426 0.000061278 -0.000001003 13 6 0.000012864 0.000015288 0.000028462 14 6 -0.000025438 -0.000070829 0.000075792 15 8 -0.000032252 -0.000158054 -0.000138892 16 6 0.000150815 0.000076088 0.000356261 17 8 -0.000188236 -0.000000433 -0.000362344 18 6 0.000073217 -0.000055172 -0.000103608 19 7 0.000125447 -0.000031650 0.000019560 20 6 -0.000051823 0.000018743 -0.000014129 21 6 0.000049264 -0.000006627 0.000039934 22 6 0.000007280 -0.000002462 -0.000032387 23 6 0.000016630 -0.000005498 0.000009457 24 6 -0.000033701 0.000008162 -0.000029905 25 6 0.000009514 -0.000001129 0.000028885 26 6 0.000005251 0.000000882 -0.000014202 27 1 0.000006329 -0.000002663 -0.000000953 28 1 -0.000009458 -0.000004591 -0.000012697 29 1 0.000005428 0.000001975 0.000006191 30 1 -0.000004723 -0.000004543 0.000012862 31 1 -0.000001712 -0.000000707 0.000011475 32 1 0.000010151 -0.000003867 -0.000004608 33 1 -0.000007643 -0.000006536 -0.000008852 34 1 -0.000006704 -0.000001023 -0.000004416 35 1 -0.000007928 -0.000007952 -0.000012909 36 1 -0.000000287 0.000007207 -0.000016688 37 1 -0.000013254 0.000026794 0.000012724 38 1 0.000001524 0.000033970 0.000001828 39 1 0.000006526 0.000016973 0.000007842 40 1 -0.000021499 0.000016801 0.000044748 41 1 -0.000008373 0.000004172 -0.000006663 42 1 -0.000018649 0.000000383 -0.000014502 43 1 -0.000007776 0.000000240 -0.000007216 44 1 -0.000001864 -0.000000407 -0.000004613 45 1 0.000002373 -0.000000036 0.000003340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362344 RMS 0.000085225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000328722 RMS 0.000035236 Search for a local minimum. Step number 5 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.22D-06 DEPred=-4.06D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 1.94D-02 DXNew= 3.6753D-01 5.8119D-02 Trust test= 1.29D+00 RLast= 1.94D-02 DXMaxT set to 2.19D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00412 0.00633 0.00638 0.00660 0.00944 Eigenvalues --- 0.01010 0.01168 0.01178 0.01228 0.01416 Eigenvalues --- 0.01441 0.01521 0.01581 0.01681 0.01758 Eigenvalues --- 0.01793 0.01971 0.02028 0.02087 0.02095 Eigenvalues --- 0.02101 0.02104 0.02120 0.02123 0.02124 Eigenvalues --- 0.02133 0.02138 0.02145 0.02154 0.02170 Eigenvalues --- 0.02441 0.03374 0.04589 0.05486 0.05604 Eigenvalues --- 0.06186 0.07033 0.07114 0.07161 0.07286 Eigenvalues --- 0.07489 0.07785 0.07816 0.09178 0.12731 Eigenvalues --- 0.13415 0.15705 0.15939 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16071 0.16324 0.21447 0.21996 Eigenvalues --- 0.22025 0.22290 0.23342 0.23489 0.23692 Eigenvalues --- 0.24385 0.24556 0.24677 0.24913 0.24959 Eigenvalues --- 0.24980 0.24996 0.24999 0.25367 0.25809 Eigenvalues --- 0.27621 0.28402 0.29033 0.30795 0.31328 Eigenvalues --- 0.31694 0.33196 0.34040 0.34176 0.34327 Eigenvalues --- 0.34352 0.34402 0.34494 0.34518 0.34558 Eigenvalues --- 0.34638 0.34884 0.35119 0.35182 0.35216 Eigenvalues --- 0.35287 0.35312 0.35317 0.35344 0.35378 Eigenvalues --- 0.35460 0.35908 0.36076 0.37927 0.39903 Eigenvalues --- 0.40034 0.41207 0.41405 0.41712 0.41864 Eigenvalues --- 0.42401 0.45157 0.45400 0.45571 0.45753 Eigenvalues --- 0.45882 0.46163 0.46392 0.46921 0.48273 Eigenvalues --- 0.49492 0.66525 0.93106 0.97402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.81484499D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14170 0.03758 -0.08514 -0.11413 0.02000 Iteration 1 RMS(Cart)= 0.00389892 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64379 0.00000 0.00013 0.00004 0.00017 2.64396 R2 2.63243 -0.00004 0.00009 -0.00005 0.00004 2.63247 R3 2.05445 0.00000 -0.00002 -0.00003 -0.00005 2.05440 R4 2.64119 -0.00002 0.00006 -0.00001 0.00005 2.64124 R5 2.85372 0.00000 -0.00007 -0.00001 -0.00009 2.85363 R6 2.64163 0.00000 0.00016 0.00010 0.00026 2.64189 R7 2.05297 -0.00001 0.00000 -0.00007 -0.00008 2.05289 R8 2.65843 -0.00003 0.00022 -0.00046 -0.00024 2.65820 R9 2.71663 0.00003 0.00004 -0.00007 -0.00003 2.71661 R10 2.64585 0.00000 0.00009 -0.00003 0.00006 2.64590 R11 2.84894 -0.00004 0.00021 -0.00017 0.00004 2.84897 R12 2.05341 0.00000 0.00001 -0.00001 -0.00001 2.05341 R13 2.61694 0.00000 0.00019 0.00016 0.00035 2.61729 R14 2.74337 -0.00011 -0.00017 -0.00053 -0.00070 2.74267 R15 2.29075 0.00018 -0.00005 0.00021 0.00016 2.29090 R16 2.67372 -0.00014 0.00000 -0.00045 -0.00045 2.67327 R17 2.58844 -0.00004 -0.00002 -0.00003 -0.00004 2.58840 R18 2.74552 -0.00002 0.00016 -0.00027 -0.00010 2.74542 R19 2.29206 0.00015 0.00003 0.00022 0.00025 2.29231 R20 2.92012 -0.00008 0.00008 -0.00056 -0.00048 2.91964 R21 2.06500 0.00001 -0.00001 0.00008 0.00007 2.06507 R22 2.06521 -0.00001 0.00000 -0.00005 -0.00004 2.06516 R23 2.07077 0.00001 -0.00009 0.00005 -0.00004 2.07073 R24 2.06784 -0.00001 0.00002 -0.00003 -0.00001 2.06783 R25 2.07326 0.00001 -0.00005 0.00002 -0.00003 2.07323 R26 2.06711 -0.00001 0.00001 -0.00005 -0.00004 2.06707 R27 2.05952 0.00000 -0.00009 -0.00004 -0.00013 2.05939 R28 2.06580 0.00000 0.00002 -0.00001 0.00001 2.06581 R29 2.06491 -0.00002 0.00002 -0.00007 -0.00005 2.06486 R30 2.75330 0.00033 0.00034 0.00166 0.00199 2.75529 R31 2.89357 -0.00008 0.00006 -0.00051 -0.00046 2.89311 R32 2.64806 -0.00011 -0.00028 -0.00080 -0.00107 2.64699 R33 2.85206 0.00002 0.00002 0.00023 0.00025 2.85231 R34 2.06174 0.00002 -0.00011 0.00000 -0.00011 2.06163 R35 2.07049 0.00001 -0.00009 0.00003 -0.00006 2.07043 R36 2.43073 0.00003 0.00013 0.00009 0.00022 2.43095 R37 2.77533 -0.00002 0.00001 -0.00024 -0.00023 2.77510 R38 2.65940 -0.00005 0.00023 -0.00015 0.00008 2.65949 R39 2.62634 0.00001 0.00000 0.00001 0.00000 2.62634 R40 2.04928 0.00000 0.00001 0.00001 0.00001 2.04929 R41 2.65189 0.00002 0.00003 0.00006 0.00009 2.65199 R42 2.63580 0.00002 0.00003 0.00008 0.00011 2.63592 R43 2.05153 -0.00002 0.00000 -0.00009 -0.00009 2.05144 R44 2.63463 -0.00004 0.00013 -0.00014 -0.00001 2.63462 R45 2.05199 0.00000 -0.00003 -0.00001 -0.00004 2.05195 R46 2.64345 0.00000 0.00008 0.00006 0.00014 2.64358 R47 2.05203 0.00000 -0.00002 0.00000 -0.00002 2.05201 R48 2.05214 -0.00001 0.00000 -0.00004 -0.00004 2.05210 A1 2.11220 0.00000 -0.00002 -0.00001 -0.00003 2.11217 A2 2.08651 0.00000 0.00004 0.00008 0.00012 2.08663 A3 2.08441 -0.00001 -0.00003 -0.00006 -0.00009 2.08433 A4 2.04961 0.00000 -0.00002 -0.00009 -0.00011 2.04950 A5 2.11829 0.00000 0.00004 0.00003 0.00007 2.11836 A6 2.11525 0.00000 -0.00002 0.00006 0.00005 2.11530 A7 2.12171 -0.00001 0.00006 -0.00001 0.00004 2.12175 A8 2.09027 0.00001 0.00005 0.00016 0.00021 2.09048 A9 2.07087 0.00000 -0.00010 -0.00014 -0.00024 2.07063 A10 2.11384 0.00000 -0.00003 0.00008 0.00005 2.11389 A11 2.06003 -0.00004 -0.00049 0.00012 -0.00037 2.05966 A12 2.10929 0.00004 0.00052 -0.00021 0.00032 2.10960 A13 2.03870 0.00000 -0.00007 0.00001 -0.00006 2.03864 A14 2.13385 0.00005 0.00023 -0.00008 0.00015 2.13400 A15 2.11023 -0.00005 -0.00014 0.00007 -0.00008 2.11015 A16 2.12991 0.00000 0.00008 0.00004 0.00012 2.13003 A17 2.08275 0.00000 -0.00001 0.00002 0.00001 2.08276 A18 2.07051 0.00000 -0.00007 -0.00005 -0.00012 2.07039 A19 2.13678 0.00003 0.00014 -0.00031 -0.00018 2.13660 A20 2.17661 -0.00004 -0.00024 -0.00075 -0.00099 2.17561 A21 1.94572 0.00000 -0.00017 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-1.64401 D31 0.00002 0.00000 -0.00004 -0.00029 -0.00033 -0.00031 D32 3.13770 0.00000 0.00015 -0.00041 -0.00026 3.13744 D33 -3.11159 0.00000 -0.00060 -0.00019 -0.00079 -3.11238 D34 0.02609 -0.00001 -0.00040 -0.00031 -0.00071 0.02537 D35 0.90932 0.00000 -0.00038 -0.00049 -0.00088 0.90844 D36 3.01569 -0.00001 -0.00043 -0.00062 -0.00104 3.01465 D37 -1.18198 0.00000 -0.00034 -0.00027 -0.00061 -1.18259 D38 -2.26392 0.00000 0.00019 -0.00059 -0.00040 -2.26432 D39 -0.15755 -0.00001 0.00015 -0.00072 -0.00057 -0.15811 D40 1.92797 0.00000 0.00024 -0.00037 -0.00013 1.92784 D41 0.11844 0.00009 0.00161 0.00664 0.00825 0.12669 D42 -3.04298 0.00002 0.00139 0.00406 0.00545 -3.03753 D43 3.03597 0.00005 0.00037 0.00065 0.00102 3.03699 D44 -0.12545 -0.00002 0.00016 -0.00193 -0.00178 -0.12722 D45 3.08845 0.00000 -0.00126 -0.00305 -0.00430 3.08415 D46 1.09877 -0.00001 -0.00053 -0.00232 -0.00285 1.09592 D47 -0.98889 0.00000 -0.00063 -0.00238 -0.00301 -0.99190 D48 0.17703 0.00003 -0.00005 0.00304 0.00299 0.18002 D49 -1.81266 0.00002 0.00068 0.00377 0.00445 -1.80821 D50 2.38288 0.00003 0.00058 0.00370 0.00428 2.38716 D51 0.00861 0.00000 -0.00024 -0.00021 -0.00044 0.00817 D52 -3.06724 0.00003 0.00098 0.00369 0.00467 -3.06257 D53 3.13112 -0.00007 -0.00045 -0.00270 -0.00315 3.12797 D54 0.05527 -0.00004 0.00077 0.00120 0.00196 0.05724 D55 -3.04048 -0.00006 -0.00005 -0.00164 -0.00169 -3.04217 D56 0.10128 0.00002 0.00022 0.00207 0.00229 0.10356 D57 0.03412 -0.00009 -0.00130 -0.00561 -0.00691 0.02721 D58 -3.10731 -0.00001 -0.00103 -0.00190 -0.00293 -3.11024 D59 -0.04780 -0.00003 -0.00085 -0.00313 -0.00398 -0.05177 D60 2.04618 -0.00003 -0.00083 -0.00326 -0.00409 2.04209 D61 -2.13963 -0.00001 -0.00082 -0.00280 -0.00362 -2.14324 D62 -3.11509 0.00001 0.00055 0.00127 0.00181 -3.11328 D63 -1.02111 0.00000 0.00056 0.00114 0.00170 -1.01941 D64 1.07626 0.00003 0.00058 0.00159 0.00217 1.07844 D65 -0.16421 -0.00003 -0.00014 -0.00302 -0.00316 -0.16738 D66 1.86825 -0.00002 -0.00045 -0.00322 -0.00367 1.86458 D67 -2.41542 -0.00003 -0.00066 -0.00376 -0.00442 -2.41984 D68 2.97754 0.00004 0.00013 0.00062 0.00074 2.97829 D69 -1.27318 0.00006 -0.00019 0.00042 0.00024 -1.27294 D70 0.72633 0.00004 -0.00039 -0.00012 -0.00051 0.72582 D71 -2.03607 0.00000 -0.00108 -0.00232 -0.00340 -2.03947 D72 2.31569 -0.00001 -0.00076 -0.00202 -0.00278 2.31291 D73 0.19767 0.00000 -0.00086 -0.00191 -0.00277 0.19490 D74 1.95767 0.00000 0.00074 0.00213 0.00287 1.96053 D75 -0.16061 0.00000 0.00066 0.00222 0.00287 -0.15773 D76 -2.28222 0.00002 0.00071 0.00258 0.00329 -2.27893 D77 -2.22586 0.00000 0.00127 0.00277 0.00404 -2.22182 D78 1.93905 0.00000 0.00119 0.00285 0.00404 1.94309 D79 -0.18256 0.00002 0.00124 0.00322 0.00446 -0.17811 D80 -0.19089 0.00000 0.00069 0.00197 0.00265 -0.18823 D81 -2.30916 0.00000 0.00061 0.00205 0.00266 -2.30650 D82 1.85241 0.00001 0.00066 0.00241 0.00307 1.85548 D83 -0.11841 0.00001 0.00067 0.00108 0.00175 -0.11666 D84 0.13836 0.00001 -0.00035 -0.00141 -0.00176 0.13660 D85 -3.01654 0.00001 -0.00023 -0.00104 -0.00127 -3.01781 D86 2.25032 0.00000 -0.00011 -0.00163 -0.00174 2.24858 D87 -0.90457 0.00000 0.00001 -0.00127 -0.00126 -0.90583 D88 -1.89361 -0.00002 -0.00021 -0.00199 -0.00220 -1.89581 D89 1.23468 -0.00002 -0.00009 -0.00162 -0.00171 1.23297 D90 -0.02019 0.00000 -0.00016 0.00034 0.00018 -0.02001 D91 3.13417 0.00000 -0.00027 -0.00001 -0.00028 3.13388 D92 3.10653 -0.00001 -0.00030 -0.00108 -0.00138 3.10515 D93 -0.03825 -0.00001 -0.00021 -0.00113 -0.00134 -0.03959 D94 -0.04947 -0.00001 -0.00017 -0.00068 -0.00085 -0.05032 D95 3.08893 -0.00001 -0.00008 -0.00073 -0.00081 3.08812 D96 3.13853 0.00000 0.00006 -0.00003 0.00003 3.13856 D97 0.00009 0.00000 -0.00003 0.00002 -0.00001 0.00007 D98 -0.00409 0.00000 -0.00001 -0.00003 -0.00004 -0.00413 D99 3.14064 0.00000 -0.00010 0.00002 -0.00008 3.14056 D100 0.00075 0.00000 0.00002 0.00002 0.00004 0.00079 D101 3.14124 0.00000 -0.00006 0.00005 0.00000 3.14124 D102 -3.13979 0.00000 0.00009 0.00002 0.00011 -3.13968 D103 0.00070 0.00000 0.00001 0.00006 0.00007 0.00077 D104 -3.13884 0.00000 -0.00007 -0.00001 -0.00008 -3.13891 D105 -0.00235 0.00000 0.00002 -0.00009 -0.00007 -0.00241 D106 -0.00038 0.00000 0.00003 -0.00006 -0.00004 -0.00042 D107 3.13611 0.00000 0.00011 -0.00014 -0.00003 3.13608 D108 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00011 D109 3.14017 0.00000 0.00008 -0.00005 0.00003 3.14019 D110 -3.13669 0.00000 -0.00009 0.00014 0.00005 -3.13664 D111 0.00364 0.00000 -0.00001 0.00003 0.00002 0.00366 D112 0.00100 0.00000 -0.00002 -0.00001 -0.00003 0.00097 D113 -3.14103 0.00000 0.00008 -0.00011 -0.00003 -3.14106 D114 -3.13932 0.00000 -0.00010 0.00010 0.00000 -3.13932 D115 0.00183 0.00000 0.00000 0.00000 0.00000 0.00184 D116 -0.00130 0.00000 0.00001 -0.00003 -0.00002 -0.00131 D117 3.14141 0.00000 0.00008 -0.00006 0.00002 3.14143 D118 3.14073 0.00000 -0.00009 0.00007 -0.00002 3.14071 D119 0.00025 0.00000 -0.00001 0.00004 0.00002 0.00027 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.015882 0.001800 NO RMS Displacement 0.003893 0.001200 NO Predicted change in Energy=-2.659057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622168 3.934682 -0.308239 2 6 0 0.346602 3.321407 0.918751 3 6 0 0.725947 1.984715 1.069971 4 6 0 1.337362 1.275529 0.031841 5 6 0 1.629731 1.893866 -1.197333 6 6 0 1.254977 3.236003 -1.333896 7 7 0 1.669032 -0.104403 0.260700 8 8 0 3.979763 0.134538 0.496869 9 6 0 2.975508 -0.539028 0.410633 10 7 0 2.937106 -1.951533 0.478044 11 6 0 1.659751 -2.433298 0.366693 12 6 0 2.346941 1.173118 -2.310448 13 6 0 -0.344000 4.069482 2.034000 14 6 0 4.111929 -2.767951 0.730872 15 8 0 1.291460 -3.583318 0.481934 16 6 0 0.759711 -1.216765 0.055218 17 8 0 0.372398 -1.313001 -1.347138 18 6 0 -0.575455 -1.212637 0.804335 19 7 0 -1.006268 -1.108796 -1.487179 20 6 0 -1.557874 -1.033538 -0.327478 21 6 0 -3.822926 -0.613142 -1.296275 22 6 0 -3.001094 -0.811646 -0.171199 23 6 0 -3.583320 -0.798132 1.105626 24 6 0 -4.954349 -0.590797 1.257107 25 6 0 -5.760417 -0.394418 0.136651 26 6 0 -5.188493 -0.407382 -1.139954 27 1 0 0.348574 4.975709 -0.460828 28 1 0 0.569410 1.483796 2.021135 29 1 0 1.470270 3.743928 -2.270057 30 1 0 1.864914 0.219882 -2.541041 31 1 0 2.360532 1.783334 -3.216949 32 1 0 3.384781 0.964867 -2.027147 33 1 0 -0.031348 5.117672 2.064430 34 1 0 -1.433408 4.059962 1.904608 35 1 0 -0.126728 3.624726 3.009439 36 1 0 4.968067 -2.096617 0.793797 37 1 0 3.997905 -3.318677 1.668286 38 1 0 4.256153 -3.482939 -0.082721 39 1 0 -0.634518 -0.421237 1.552940 40 1 0 -0.726257 -2.179699 1.296718 41 1 0 -3.373671 -0.622473 -2.283236 42 1 0 -2.968068 -0.954341 1.986271 43 1 0 -5.390384 -0.584362 2.251535 44 1 0 -6.827690 -0.232491 0.254295 45 1 0 -5.812000 -0.255071 -2.015894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399124 0.000000 3 C 2.390105 1.397682 0.000000 4 C 2.774572 2.440048 1.398029 0.000000 5 C 2.443481 2.856940 2.442487 1.406658 0.000000 6 C 1.393044 2.430403 2.761190 2.390708 1.400151 7 N 4.211155 3.730688 2.430791 1.437566 2.473961 8 O 5.134466 4.851184 3.786677 2.915544 3.389426 9 C 5.105788 4.698116 3.444493 2.473788 3.211797 10 N 6.373751 5.891421 4.553422 3.629354 4.393541 11 C 6.487163 5.928387 4.570059 3.737842 4.601242 12 C 3.822293 4.363970 3.835824 2.552657 1.507612 13 C 2.537270 1.510075 2.533849 3.826459 4.366970 14 C 7.627810 7.161933 5.845315 4.953444 5.622439 15 O 7.588983 6.982750 5.627485 4.879866 5.738807 16 C 5.166084 4.638034 3.358622 2.558468 3.464367 17 O 5.355359 5.158746 4.103943 3.087592 3.447799 18 C 5.400649 4.628265 3.462264 3.232118 4.303472 19 N 5.429399 5.219718 4.371430 3.672197 4.006055 20 C 5.425510 4.913824 4.034669 3.720657 4.414426 21 C 6.435665 6.145891 5.748063 5.653277 6.002194 22 C 5.972809 5.429290 4.821926 4.818685 5.460520 23 C 6.487270 5.696473 5.129843 5.446668 6.302885 24 C 7.350362 6.596962 6.239715 6.676082 7.453048 25 C 7.725052 7.191295 6.971677 7.292337 7.850480 26 C 7.301305 6.984225 6.751777 6.840473 7.196332 27 H 1.087140 2.154056 3.381094 3.861574 3.417830 28 H 3.381658 2.154463 1.086341 2.142526 3.413352 29 H 2.145785 3.407294 3.847679 3.377779 2.144504 30 H 4.508831 4.888240 4.177474 2.830623 2.159418 31 H 4.013826 4.850320 4.592396 3.443745 2.150614 32 H 4.405278 4.843773 4.207330 2.920251 2.152169 33 H 2.730588 2.163791 3.373109 4.557065 4.877623 34 H 3.022876 2.164673 3.109032 4.351722 4.867938 35 H 3.415246 2.164952 2.679221 4.065510 4.876264 36 H 7.515177 7.122397 5.893142 5.013379 5.570730 37 H 8.240963 7.614758 6.260164 5.555463 6.402391 38 H 8.263038 7.911174 6.609561 5.583501 6.086910 39 H 4.900743 3.920737 2.805839 3.013481 4.248591 40 H 6.463729 5.617478 4.416181 4.218654 5.325870 41 H 6.374559 6.296613 5.903244 5.581740 5.704838 42 H 6.485146 5.514404 4.808680 5.227699 6.275935 43 H 7.945124 7.067132 6.738380 7.324534 8.204774 44 H 8.554658 8.033814 7.914466 8.306124 8.840621 45 H 7.865662 7.702708 7.568616 7.592716 7.788923 6 7 8 9 10 6 C 0.000000 7 N 3.724580 0.000000 8 O 4.516110 2.335026 0.000000 9 C 4.500497 1.385012 1.212294 0.000000 10 N 5.746583 2.251031 2.332205 1.414634 0.000000 11 C 5.932691 2.331324 3.463118 2.306818 1.369720 12 C 2.530126 2.949987 3.409661 3.275794 4.229353 13 C 3.820227 4.961674 6.044956 5.907015 7.031307 14 C 6.962249 3.644626 2.914905 2.522321 1.452815 15 O 7.057033 3.506331 4.587990 3.479771 2.317518 16 C 4.690636 1.451356 3.519916 2.344228 2.336603 17 O 4.633849 2.393138 4.302187 3.234962 3.211968 18 C 5.264305 2.561531 4.760192 3.635669 3.604236 19 N 4.900409 3.349794 5.508434 4.447569 4.485812 20 C 5.210949 3.409130 5.719211 4.619621 4.657942 21 C 6.372004 5.731019 8.040917 7.009831 7.116005 22 C 5.987443 4.743080 7.076295 6.011042 6.081371 23 C 6.755341 5.364919 7.644651 6.600634 6.651327 24 C 7.740377 6.715548 8.995690 7.975076 8.045720 25 C 8.034814 7.436142 9.761182 8.741417 8.842402 26 C 7.404740 7.005660 9.328976 8.310990 8.427792 27 H 2.147182 5.298278 6.126962 6.170296 7.454439 28 H 3.846617 2.613557 3.971699 3.531975 4.448438 29 H 1.086617 4.610194 5.194337 5.272149 6.491682 30 H 3.305482 2.827240 3.702536 3.243724 3.870338 31 H 2.622668 4.016935 4.374116 4.350967 5.285323 32 H 3.189784 3.053093 2.722886 2.893436 3.870630 33 H 4.091935 5.780554 6.586189 6.616229 7.829559 34 H 4.288849 5.446972 6.833235 6.543792 7.567995 35 H 4.574360 4.968573 5.946233 5.806419 6.847605 36 H 6.837466 3.890596 2.458243 2.557965 2.060474 37 H 7.713662 4.211473 3.646538 3.217675 2.100251 38 H 7.464360 4.269149 3.674025 3.248086 2.097510 39 H 5.027865 2.660190 4.766105 3.788275 4.031588 40 H 6.338395 3.334306 5.304911 4.144878 3.760654 41 H 6.100285 5.671759 7.897787 6.897533 7.015480 42 H 6.812973 5.020227 7.188625 6.162890 6.175777 43 H 8.462348 7.350451 9.560090 8.566162 8.623312 44 H 8.937691 8.497690 10.816405 9.809236 9.917481 45 H 7.911693 7.821216 10.116541 9.120799 9.254435 11 12 13 14 15 11 C 0.000000 12 C 4.543738 0.000000 13 C 7.005790 5.874038 0.000000 14 C 2.501559 5.281746 8.264620 0.000000 15 O 1.213039 5.615614 7.978032 2.946496 0.000000 16 C 1.545006 3.718496 5.751362 3.755003 2.462807 17 O 2.418587 3.317766 6.396597 4.518750 3.056881 18 C 2.584123 4.892249 5.428299 4.939227 3.034707 19 N 3.506966 4.138710 6.296973 5.819664 3.908993 20 C 3.576914 4.903986 5.752468 6.022870 3.908354 21 C 6.011504 6.502809 6.717189 8.468438 6.175833 22 C 4.964127 6.092385 5.979002 7.432089 5.151191 23 C 5.541623 7.122035 5.920198 7.952200 5.648870 24 C 6.923436 8.315509 6.601294 9.338861 6.968946 25 C 7.698627 8.612475 7.270758 10.171036 7.747082 26 C 7.298820 7.787862 7.320205 9.775997 7.396410 27 H 7.569503 4.676993 2.743187 8.691793 8.662262 28 H 4.389721 4.692415 2.742308 5.682568 5.344731 29 H 6.719113 2.716477 4.682144 7.641237 7.829046 30 H 3.941621 1.092787 6.374145 4.968062 4.891989 31 H 5.577955 1.092837 6.333517 6.274304 6.604969 32 H 4.500414 1.095783 6.327350 4.697802 5.600309 33 H 7.922076 6.352585 1.094248 9.007118 8.942111 34 H 7.354947 6.355439 1.097106 8.874053 8.238243 35 H 6.846551 6.358508 1.093845 8.001525 7.768876 36 H 3.352719 5.215151 8.232675 1.089781 3.978062 37 H 2.818688 6.223522 8.577341 1.093181 2.966869 38 H 2.836374 5.503337 9.092908 1.092677 3.019655 39 H 3.274025 5.133891 4.525746 5.358322 3.854245 40 H 2.573382 5.804961 6.304123 4.906553 2.589441 41 H 5.969635 5.995856 7.059170 8.349978 6.178690 42 H 5.121236 7.158016 5.668051 7.415630 5.226675 43 H 7.528320 9.152411 6.868157 9.867848 7.534737 44 H 8.768857 9.629513 7.982015 11.239705 8.786380 45 H 8.139316 8.288233 8.062408 10.599229 8.232589 16 17 18 19 20 16 C 0.000000 17 O 1.458038 0.000000 18 C 1.530968 2.353154 0.000000 19 N 2.347196 1.400726 2.333971 0.000000 20 C 2.356105 2.200854 1.509379 1.286406 0.000000 21 C 4.815751 4.253602 3.913824 2.866300 2.499152 22 C 3.789333 3.607581 2.645030 2.408201 1.468517 23 C 4.487820 4.682825 3.051203 3.668834 2.492315 24 C 5.872551 5.973099 4.445942 4.835987 3.773987 25 C 6.572288 6.376273 5.291419 5.074357 4.276127 26 C 6.120839 5.637959 5.070386 4.254826 3.772742 27 H 6.227525 6.350904 6.383580 6.317451 6.305820 28 H 3.345755 4.382483 3.172077 4.638164 4.047010 29 H 5.524515 5.256389 6.180972 5.504096 5.980589 30 H 3.166384 2.450048 4.381672 3.334620 4.264551 31 H 4.719142 4.127488 5.810902 4.763598 5.624741 32 H 3.998343 3.837387 5.333130 4.885996 5.595742 33 H 6.692369 7.290773 6.477399 7.234176 6.774134 34 H 6.006152 6.534793 5.454079 6.196994 5.562503 35 H 5.740490 6.603789 5.335158 6.587821 5.906150 36 H 4.362327 5.130090 5.613570 6.470805 6.706362 37 H 4.184008 5.124433 5.108565 6.315242 6.330214 38 H 4.168894 4.625033 5.411615 5.941560 6.313666 39 H 2.195430 3.196808 1.090968 3.138991 2.182538 40 H 2.162560 2.991352 1.095624 2.995884 2.154828 41 H 4.786062 3.922517 4.208491 2.544565 2.700200 42 H 4.206444 4.732755 2.681098 3.992163 2.710785 43 H 6.561053 6.833083 5.066819 5.785628 4.641250 44 H 7.653568 7.454755 6.352455 6.139186 5.362006 45 H 6.957136 6.309773 6.024286 4.909526 4.642666 21 22 23 24 25 21 C 0.000000 22 C 1.407341 0.000000 23 C 2.420901 1.403371 0.000000 24 C 2.792916 2.429823 1.394868 0.000000 25 C 2.419709 2.807618 2.416951 1.394178 0.000000 26 C 1.389801 2.426238 2.787812 2.415443 1.398923 27 H 7.023862 6.693104 7.158967 7.877708 8.155674 28 H 5.890244 4.777435 4.826025 5.949755 6.866271 29 H 6.924611 6.719491 7.587115 8.515072 8.671851 30 H 5.881742 5.509830 6.634589 7.847641 8.105126 31 H 6.904146 6.690108 7.789608 8.897256 9.052019 32 H 7.414534 6.883309 7.840718 9.096565 9.495490 33 H 7.649355 6.998160 6.966531 7.581182 8.180569 34 H 6.147630 5.522607 5.372297 5.869058 6.456794 35 H 7.082413 6.169265 5.927411 6.644337 7.492988 36 H 9.157000 8.129569 8.655028 10.046715 10.882541 37 H 8.790559 7.658648 8.009039 9.367671 10.301556 38 H 8.659097 7.733774 8.371242 9.746434 10.484215 39 H 4.280281 2.953939 3.006256 4.333268 5.318030 40 H 4.332097 3.033353 3.179316 4.516961 5.465872 41 H 1.084439 2.152975 3.399881 3.877316 3.406526 42 H 3.409150 2.162436 1.085574 2.146895 3.395854 43 H 3.878752 3.410280 2.150416 1.085843 2.155398 44 H 3.402613 3.893496 3.401567 2.154861 1.085879 45 H 2.145340 3.407913 3.873734 3.400119 2.157667 26 27 28 29 30 26 C 0.000000 27 H 7.752289 0.000000 28 H 6.835385 4.289798 0.000000 29 H 7.927776 2.459430 4.932958 0.000000 30 H 7.218521 5.407815 4.908081 3.556413 0.000000 31 H 8.130247 4.672840 5.543949 2.352254 1.773943 32 H 8.727611 5.268659 4.958245 3.383421 1.768923 33 H 8.209168 2.557621 3.683454 4.788508 6.985308 34 H 6.582339 3.099893 3.265193 5.095003 6.737131 35 H 7.687445 3.754174 2.458644 5.517036 6.809363 36 H 10.476097 8.539999 5.802922 7.465504 5.110467 37 H 10.037517 9.308468 5.911246 8.472300 5.898261 38 H 9.988900 9.325281 6.533509 8.048179 5.047004 39 H 5.290611 5.843694 2.301695 6.032747 4.839305 40 H 5.384238 7.446079 3.952813 7.255065 5.215414 41 H 2.155675 6.965337 6.205793 6.521457 5.312136 42 H 3.873336 7.221765 4.296449 7.738792 6.725553 43 H 3.402100 8.438421 6.312647 9.286952 8.732407 44 H 2.159048 8.895814 7.796439 9.541510 9.142205 45 H 1.085924 8.229943 7.748784 8.311922 7.709498 31 32 33 34 35 31 H 0.000000 32 H 1.770482 0.000000 33 H 6.688189 6.756977 0.000000 34 H 6.768113 6.946456 1.763538 0.000000 35 H 6.953063 6.691244 1.769471 1.765642 0.000000 36 H 6.159492 4.453897 8.868744 8.950767 7.974946 37 H 7.251002 5.690420 9.357553 9.165114 8.186704 38 H 6.414857 4.931841 9.847001 9.654840 8.904493 39 H 6.048330 5.558153 5.595083 4.565418 4.330017 40 H 6.753302 6.151179 7.370475 6.308959 6.081463 41 H 6.288148 6.947078 7.938677 6.574790 7.522881 42 H 7.934881 7.755615 6.745352 5.244529 5.485247 43 H 9.776861 9.884875 7.827354 6.111282 6.782102 44 H 10.026790 10.532484 8.836917 7.088510 8.208034 45 H 8.508108 9.277346 8.884332 7.291222 8.522271 36 37 38 39 40 36 H 0.000000 37 H 1.788680 0.000000 38 H 1.788014 1.777554 0.000000 39 H 5.896791 5.465144 5.997338 0.000000 40 H 5.717093 4.873709 5.331575 1.779397 0.000000 41 H 9.012536 8.787728 8.440304 4.718019 4.716971 42 H 8.106110 7.363150 7.928676 2.432577 2.646262 43 H 10.569267 9.795745 10.339544 4.809668 5.021041 44 H 11.954326 11.345371 11.555543 6.330679 6.488895 45 H 11.291390 10.917559 10.748208 6.290510 6.367289 41 42 43 44 45 41 H 0.000000 42 H 4.301550 0.000000 43 H 4.963138 2.464724 0.000000 44 H 4.303650 4.291561 2.485686 0.000000 45 H 2.480304 4.959259 4.300831 2.487146 0.000000 Stoichiometry C20H19N3O3 Framework group C1[X(C20H19N3O3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628034 3.933352 0.315806 2 6 0 -0.353984 3.321270 -0.912120 3 6 0 -0.731172 1.983960 -1.063264 4 6 0 -1.339021 1.273063 -0.024210 5 6 0 -1.629877 1.890174 1.205938 6 6 0 -1.257322 3.232930 1.342439 7 7 0 -1.668621 -0.107356 -0.253121 8 8 0 -3.980298 0.127420 -0.484158 9 6 0 -2.974610 -0.544326 -0.400470 10 7 0 -2.933730 -1.956719 -0.468752 11 6 0 -1.655244 -2.436171 -0.360434 12 6 0 -2.343337 1.167478 2.320200 13 6 0 0.332811 4.071245 -2.028443 14 6 0 -4.107579 -2.775180 -0.719494 15 8 0 -1.285068 -3.585440 -0.477112 16 6 0 -0.756794 -1.218140 -0.050227 17 8 0 -0.366268 -1.314432 1.351234 18 6 0 0.576738 -1.211115 -0.802228 19 7 0 1.012316 -1.107743 1.488406 20 6 0 1.561270 -1.030817 0.327557 21 6 0 3.827628 -0.606749 1.291686 22 6 0 3.003734 -0.806157 0.168280 23 6 0 3.583169 -0.790853 -1.109794 24 6 0 4.953479 -0.580886 -1.264125 25 6 0 5.761605 -0.383630 -0.145305 26 6 0 5.192469 -0.398364 1.132526 27 1 0 -0.356043 4.974801 0.468383 28 1 0 -0.575764 1.483859 -2.015044 29 1 0 -1.471532 3.739935 2.279347 30 1 0 -1.859041 0.215012 2.549218 31 1 0 -2.356099 1.777166 3.227068 32 1 0 -3.381398 0.957455 2.039028 33 1 0 0.018148 5.118869 -2.057612 34 1 0 1.422512 4.063678 -1.901413 35 1 0 0.114256 3.626626 -3.003657 36 1 0 -4.965096 -2.105403 -0.780192 37 1 0 -3.994561 -3.325173 -1.657459 38 1 0 -4.248713 -3.490885 0.094011 39 1 0 0.632711 -0.419192 -1.550518 40 1 0 0.728271 -2.177622 -1.295476 41 1 0 3.380529 -0.617462 2.279611 42 1 0 2.966304 -0.947717 -1.989193 43 1 0 5.387348 -0.573090 -2.259490 44 1 0 6.828318 -0.219654 -0.265167 45 1 0 5.817587 -0.245380 2.007200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2712814 0.1644958 0.1229097 Standard basis: 6-31G(d,p) (6D, 7F) There are 485 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 485 basis functions, 861 primitive gaussians, 485 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2322.9705314342 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 485 RedAO= T NBF= 485 NBsUse= 485 1.00D-06 NBFU= 485 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1163.52927617 A.U. after 8 cycles Convg = 0.9210D-08 -V/T = 2.0094 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 0.000022277 -0.000082451 -0.000003572 2 6 0.000064471 -0.000055094 -0.000072654 3 6 0.000015663 -0.000020862 -0.000082512 4 6 -0.000064744 0.000125821 0.000069806 5 6 0.000043455 -0.000034706 -0.000014758 6 6 -0.000012353 0.000036659 0.000019911 7 7 -0.000064152 -0.000060779 0.000014787 8 8 0.000057257 -0.000056445 -0.000022047 9 6 -0.000057021 0.000012794 0.000134838 10 7 0.000039965 0.000136008 -0.000027997 11 6 -0.000055953 -0.000133527 -0.000106643 12 6 -0.000031670 0.000023821 -0.000004755 13 6 -0.000003902 0.000011210 0.000006807 14 6 0.000013822 -0.000105211 0.000006898 15 8 0.000016831 0.000087401 0.000068035 16 6 0.000063858 -0.000062385 0.000075245 17 8 0.000027015 -0.000002126 -0.000130382 18 6 0.000020905 -0.000089643 -0.000116997 19 7 -0.000037743 0.000001665 0.000191116 20 6 0.000040354 0.000031450 -0.000098550 21 6 0.000033813 -0.000004087 0.000061476 22 6 -0.000040754 0.000001197 -0.000006471 23 6 -0.000064572 0.000018099 -0.000063518 24 6 0.000011551 -0.000000270 -0.000054056 25 6 0.000033427 -0.000003047 -0.000015977 26 6 0.000002134 -0.000002998 0.000060093 27 1 -0.000001342 0.000013806 0.000009211 28 1 -0.000017444 0.000004376 0.000019872 29 1 -0.000001754 0.000007293 0.000005082 30 1 -0.000009768 0.000037912 -0.000015920 31 1 0.000007117 -0.000007363 -0.000004863 32 1 0.000022893 0.000050598 0.000014773 33 1 -0.000000531 -0.000006934 0.000008767 34 1 -0.000020867 0.000002592 -0.000001942 35 1 -0.000000543 0.000004896 0.000002511 36 1 0.000021464 0.000061133 -0.000004482 37 1 -0.000013771 -0.000001828 -0.000006109 38 1 -0.000020352 -0.000002593 0.000020310 39 1 -0.000003623 0.000076484 0.000027774 40 1 -0.000021636 -0.000009902 0.000031212 41 1 0.000008321 -0.000002104 0.000005743 42 1 0.000000903 -0.000003706 0.000006396 43 1 -0.000011865 -0.000000193 0.000007491 44 1 -0.000008944 0.000001154 -0.000002495 45 1 -0.000002193 0.000001884 -0.000011456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191116 RMS 0.000048746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151580 RMS 0.000034022 Search for a local minimum. Step number 6 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.57D-06 DEPred=-2.66D-06 R= 9.66D-01 SS= 1.41D+00 RLast= 2.56D-02 DXNew= 3.6753D-01 7.6826D-02 Trust test= 9.66D-01 RLast= 2.56D-02 DXMaxT set to 2.19D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00339 0.00633 0.00636 0.00658 0.00908 Eigenvalues --- 0.01002 0.01169 0.01178 0.01362 0.01429 Eigenvalues --- 0.01456 0.01523 0.01583 0.01706 0.01758 Eigenvalues --- 0.01805 0.01969 0.02028 0.02087 0.02094 Eigenvalues --- 0.02102 0.02103 0.02121 0.02123 0.02124 Eigenvalues --- 0.02133 0.02139 0.02145 0.02154 0.02170 Eigenvalues --- 0.02579 0.03641 0.04582 0.05500 0.05556 Eigenvalues --- 0.06165 0.07039 0.07115 0.07169 0.07327 Eigenvalues --- 0.07497 0.07795 0.07817 0.09192 0.12703 Eigenvalues --- 0.13449 0.15769 0.15981 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16013 0.16090 0.16404 0.21509 0.21996 Eigenvalues --- 0.22026 0.22304 0.23313 0.23527 0.23588 Eigenvalues --- 0.24463 0.24534 0.24644 0.24916 0.24957 Eigenvalues --- 0.24981 0.24997 0.24999 0.25708 0.26099 Eigenvalues --- 0.27575 0.28479 0.29147 0.30886 0.31371 Eigenvalues --- 0.31788 0.33251 0.34039 0.34182 0.34318 Eigenvalues --- 0.34353 0.34405 0.34500 0.34518 0.34561 Eigenvalues --- 0.34658 0.34881 0.35107 0.35181 0.35216 Eigenvalues --- 0.35298 0.35312 0.35316 0.35344 0.35377 Eigenvalues --- 0.35460 0.35937 0.36132 0.37892 0.40111 Eigenvalues --- 0.40346 0.41217 0.41389 0.41719 0.41862 Eigenvalues --- 0.43268 0.45160 0.45518 0.45712 0.45758 Eigenvalues --- 0.46035 0.46206 0.46925 0.47267 0.48583 Eigenvalues --- 0.49563 0.67145 0.93857 0.97636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.47313270D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77430 0.37732 -0.08006 -0.01208 -0.05948 Iteration 1 RMS(Cart)= 0.00238334 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64396 -0.00007 0.00001 -0.00011 -0.00010 2.64386 R2 2.63247 -0.00009 0.00002 -0.00016 -0.00014 2.63233 R3 2.05440 0.00001 0.00000 0.00002 0.00002 2.05442 R4 2.64124 -0.00007 0.00000 -0.00011 -0.00011 2.64113 R5 2.85363 0.00003 -0.00002 0.00006 0.00004 2.85367 R6 2.64189 -0.00009 0.00002 -0.00011 -0.00009 2.64180 R7 2.05289 0.00002 0.00003 -0.00001 0.00002 2.05291 R8 2.65820 0.00011 0.00013 0.00002 0.00015 2.65835 R9 2.71661 0.00012 0.00001 0.00020 0.00021 2.71681 R10 2.64590 -0.00001 0.00002 -0.00001 0.00000 2.64591 R11 2.84897 -0.00004 0.00008 -0.00017 -0.00009 2.84888 R12 2.05341 0.00000 0.00001 -0.00001 0.00000 2.05341 R13 2.61729 0.00004 0.00014 0.00004 0.00018 2.61747 R14 2.74267 0.00002 0.00006 -0.00015 -0.00009 2.74257 R15 2.29090 0.00001 -0.00014 0.00014 0.00000 2.29090 R16 2.67327 -0.00004 0.00014 -0.00026 -0.00012 2.67315 R17 2.58840 0.00003 0.00008 -0.00001 0.00007 2.58847 R18 2.74542 0.00003 0.00003 0.00001 0.00004 2.74546 R19 2.29231 -0.00008 -0.00010 0.00004 -0.00005 2.29226 R20 2.91964 -0.00002 0.00014 -0.00026 -0.00011 2.91953 R21 2.06507 -0.00002 -0.00003 0.00001 -0.00002 2.06505 R22 2.06516 0.00000 0.00002 -0.00002 0.00000 2.06516 R23 2.07073 0.00001 -0.00003 0.00003 0.00000 2.07073 R24 2.06783 -0.00001 0.00001 -0.00003 -0.00001 2.06782 R25 2.07323 0.00002 -0.00001 0.00005 0.00003 2.07326 R26 2.06707 0.00000 0.00002 -0.00002 0.00000 2.06706 R27 2.05939 0.00006 0.00000 0.00010 0.00010 2.05948 R28 2.06581 -0.00001 0.00002 -0.00002 0.00000 2.06581 R29 2.06486 -0.00001 0.00003 -0.00006 -0.00003 2.06483 R30 2.75529 0.00006 -0.00020 0.00066 0.00045 2.75575 R31 2.89311 0.00000 0.00008 -0.00012 -0.00004 2.89307 R32 2.64699 0.00004 -0.00008 -0.00010 -0.00018 2.64681 R33 2.85231 -0.00005 -0.00001 -0.00008 -0.00010 2.85222 R34 2.06163 0.00008 -0.00001 0.00014 0.00013 2.06176 R35 2.07043 0.00003 -0.00002 0.00006 0.00005 2.07047 R36 2.43095 -0.00011 0.00001 -0.00009 -0.00008 2.43087 R37 2.77510 0.00004 0.00003 0.00002 0.00005 2.77514 R38 2.65949 -0.00009 0.00008 -0.00019 -0.00012 2.65937 R39 2.62634 0.00000 -0.00002 0.00001 -0.00001 2.62634 R40 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R41 2.65199 -0.00002 -0.00002 0.00000 -0.00002 2.65197 R42 2.63592 -0.00002 -0.00002 0.00000 -0.00002 2.63590 R43 2.05144 0.00001 0.00003 -0.00002 0.00001 2.05145 R44 2.63462 -0.00005 0.00004 -0.00013 -0.00008 2.63453 R45 2.05195 0.00002 0.00000 0.00003 0.00003 2.05197 R46 2.64358 -0.00005 0.00000 -0.00006 -0.00006 2.64352 R47 2.05201 0.00001 0.00000 0.00002 0.00002 2.05203 R48 2.05210 0.00001 0.00001 0.00000 0.00001 2.05211 A1 2.11217 0.00001 -0.00001 0.00001 -0.00001 2.11217 A2 2.08663 -0.00001 0.00000 -0.00002 -0.00002 2.08661 A3 2.08433 0.00000 0.00001 0.00001 0.00002 2.08435 A4 2.04950 0.00003 -0.00001 0.00005 0.00004 2.04954 A5 2.11836 -0.00002 0.00001 -0.00005 -0.00004 2.11832 A6 2.11530 -0.00001 0.00000 0.00000 0.00000 2.11529 A7 2.12175 0.00001 0.00005 0.00000 0.00005 2.12180 A8 2.09048 -0.00002 0.00000 -0.00007 -0.00007 2.09041 A9 2.07063 0.00001 -0.00005 0.00007 0.00002 2.07065 A10 2.11389 -0.00004 -0.00005 -0.00004 -0.00009 2.11380 A11 2.05966 -0.00012 -0.00023 -0.00016 -0.00038 2.05928 A12 2.10960 0.00015 0.00027 0.00020 0.00047 2.11008 A13 2.03864 -0.00001 -0.00003 0.00002 -0.00001 2.03863 A14 2.13400 0.00015 0.00007 0.00035 0.00042 2.13442 A15 2.11015 -0.00013 -0.00004 -0.00036 -0.00040 2.10975 A16 2.13003 -0.00001 0.00004 -0.00002 0.00002 2.13005 A17 2.08276 -0.00001 -0.00001 -0.00002 -0.00003 2.08272 A18 2.07039 0.00001 -0.00003 0.00004 0.00001 2.07040 A19 2.13660 0.00002 0.00006 0.00006 0.00013 2.13672 A20 2.17561 0.00002 0.00003 -0.00013 -0.00010 2.17552 A21 1.94531 -0.00003 0.00000 -0.00009 -0.00010 1.94521 A22 2.23288 0.00009 0.00002 0.00014 0.00016 2.23305 A23 1.86804 0.00000 0.00004 -0.00001 0.00002 1.86806 A24 2.18203 -0.00009 -0.00004 -0.00016 -0.00019 2.18184 A25 1.95265 0.00002 -0.00005 0.00009 0.00004 1.95269 A26 2.15011 0.00001 -0.00003 0.00002 -0.00001 2.15010 A27 2.17805 -0.00004 0.00009 -0.00022 -0.00013 2.17793 A28 2.22543 0.00001 -0.00009 0.00009 0.00000 2.22542 A29 1.85741 -0.00002 0.00002 -0.00009 -0.00007 1.85734 A30 2.20034 0.00002 0.00008 0.00001 0.00008 2.20042 A31 1.94226 0.00001 0.00008 -0.00006 0.00002 1.94228 A32 1.92987 0.00001 0.00000 -0.00002 -0.00003 1.92985 A33 1.92894 -0.00004 -0.00007 -0.00003 -0.00010 1.92885 A34 1.89391 -0.00002 -0.00006 -0.00006 -0.00012 1.89379 A35 1.88236 0.00004 0.00006 0.00023 0.00029 1.88266 A36 1.88472 -0.00001 -0.00002 -0.00005 -0.00007 1.88465 A37 1.94379 0.00000 0.00001 0.00000 0.00001 1.94380 A38 1.94198 0.00000 0.00004 -0.00002 0.00001 1.94199 A39 1.94586 0.00000 0.00002 -0.00001 0.00001 1.94586 A40 1.87058 0.00000 0.00001 -0.00001 0.00000 1.87057 A41 1.88382 -0.00001 -0.00008 0.00004 -0.00004 1.88378 A42 1.87432 0.00000 0.00000 0.00001 0.00001 1.87432 A43 1.87460 -0.00005 0.00011 -0.00027 -0.00016 1.87444 A44 1.92622 -0.00001 0.00008 -0.00007 0.00001 1.92623 A45 1.92290 0.00000 0.00006 -0.00010 -0.00004 1.92286 A46 1.92066 0.00003 -0.00004 0.00015 0.00011 1.92078 A47 1.92026 0.00003 0.00000 0.00008 0.00008 1.92034 A48 1.89928 0.00000 -0.00020 0.00019 -0.00001 1.89927 A49 1.78233 0.00003 0.00001 0.00014 0.00015 1.78248 A50 1.93178 0.00002 0.00002 -0.00004 -0.00002 1.93176 A51 2.06583 -0.00005 0.00000 -0.00017 -0.00017 2.06566 A52 1.87201 0.00001 -0.00006 0.00002 -0.00004 1.87197 A53 1.99492 0.00000 0.00001 0.00006 0.00007 1.99499 A54 1.81227 0.00000 0.00002 -0.00002 0.00000 1.81227 A55 1.92623 -0.00010 0.00000 -0.00023 -0.00023 1.92600 A56 1.77322 0.00003 -0.00002 0.00017 0.00014 1.77336 A57 1.96592 -0.00002 0.00007 -0.00027 -0.00020 1.96573 A58 1.91512 0.00001 -0.00022 0.00047 0.00025 1.91537 A59 1.97493 -0.00003 -0.00001 -0.00029 -0.00031 1.97463 A60 1.93065 0.00000 -0.00001 0.00015 0.00014 1.93079 A61 1.90124 0.00000 0.00017 -0.00017 -0.00001 1.90123 A62 1.91818 0.00010 0.00008 0.00027 0.00035 1.91853 A63 1.97139 -0.00003 -0.00009 -0.00005 -0.00015 1.97124 A64 2.18682 0.00001 0.00006 -0.00002 0.00004 2.18686 A65 2.12491 0.00002 0.00004 0.00007 0.00010 2.12501 A66 2.09988 0.00002 0.00000 0.00004 0.00004 2.09992 A67 2.07652 -0.00002 -0.00006 -0.00001 -0.00007 2.07645 A68 2.10678 0.00000 0.00006 -0.00003 0.00003 2.10681 A69 2.10614 -0.00003 0.00003 -0.00009 -0.00006 2.10608 A70 2.10135 0.00006 -0.00003 0.00019 0.00016 2.10150 A71 2.07569 -0.00003 0.00001 -0.00010 -0.00010 2.07560 A72 2.10369 0.00002 -0.00001 0.00008 0.00007 2.10376 A73 2.09619 -0.00001 -0.00002 0.00000 -0.00002 2.09617 A74 2.08330 -0.00002 0.00003 -0.00008 -0.00005 2.08325 A75 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A76 2.08867 0.00000 -0.00002 0.00004 0.00002 2.08869 A77 2.09787 0.00000 0.00002 -0.00004 -0.00002 2.09785 A78 2.08946 -0.00002 0.00002 -0.00008 -0.00006 2.08940 A79 2.09693 0.00001 0.00000 0.00002 0.00002 2.09695 A80 2.09679 0.00001 -0.00002 0.00006 0.00004 2.09683 A81 2.10101 0.00001 -0.00002 0.00006 0.00004 2.10105 A82 2.08771 -0.00001 0.00000 -0.00001 -0.00001 2.08770 A83 2.09447 -0.00001 0.00002 -0.00005 -0.00003 2.09444 D1 -0.00408 0.00000 -0.00009 0.00015 0.00006 -0.00402 D2 -3.13719 0.00000 -0.00010 0.00030 0.00020 -3.13699 D3 -3.13375 0.00000 -0.00006 0.00008 0.00002 -3.13373 D4 0.01633 0.00000 -0.00008 0.00023 0.00015 0.01648 D5 0.01336 0.00000 0.00006 -0.00013 -0.00007 0.01329 D6 -3.12437 0.00000 0.00005 -0.00013 -0.00008 -3.12445 D7 -3.14014 0.00000 0.00004 -0.00006 -0.00002 -3.14016 D8 0.00531 0.00000 0.00002 -0.00006 -0.00004 0.00528 D9 -0.01812 0.00000 0.00001 0.00003 0.00004 -0.01808 D10 3.09551 0.00001 0.00001 0.00007 0.00009 3.09560 D11 3.11500 0.00000 0.00003 -0.00012 -0.00010 3.11490 D12 -0.05455 0.00000 0.00003 -0.00008 -0.00005 -0.05460 D13 -0.63208 -0.00001 -0.00001 -0.00023 -0.00024 -0.63232 D14 1.45379 0.00000 0.00003 -0.00026 -0.00023 1.45356 D15 -2.73740 0.00000 0.00007 -0.00027 -0.00020 -2.73760 D16 2.51832 0.00000 -0.00002 -0.00007 -0.00009 2.51823 D17 -1.67900 0.00000 0.00002 -0.00010 -0.00008 -1.67908 D18 0.41300 0.00000 0.00006 -0.00011 -0.00006 0.41294 D19 0.03185 0.00000 0.00009 -0.00024 -0.00014 0.03171 D20 -3.11805 0.00000 0.00010 0.00003 0.00013 -3.11793 D21 -3.08209 0.00000 0.00009 -0.00028 -0.00019 -3.08228 D22 0.05119 0.00000 0.00010 -0.00001 0.00008 0.05127 D23 -0.02181 0.00000 -0.00012 0.00025 0.00013 -0.02167 D24 3.08982 -0.00001 -0.00020 0.00041 0.00021 3.09003 D25 3.12834 0.00000 -0.00012 -0.00002 -0.00014 3.12820 D26 -0.04322 -0.00001 -0.00020 0.00014 -0.00007 -0.04328 D27 -1.89807 -0.00003 -0.00022 -0.00219 -0.00241 -1.90048 D28 1.50587 -0.00005 -0.00063 -0.00141 -0.00204 1.50383 D29 1.23523 -0.00003 -0.00022 -0.00193 -0.00214 1.23309 D30 -1.64401 -0.00005 -0.00063 -0.00115 -0.00178 -1.64579 D31 -0.00031 0.00000 0.00004 -0.00007 -0.00003 -0.00034 D32 3.13744 0.00000 0.00006 -0.00008 -0.00002 3.13743 D33 -3.11238 0.00001 0.00012 -0.00024 -0.00012 -3.11250 D34 0.02537 0.00000 0.00014 -0.00024 -0.00010 0.02527 D35 0.90844 0.00001 0.00032 -0.00082 -0.00050 0.90794 D36 3.01465 0.00001 0.00031 -0.00096 -0.00065 3.01400 D37 -1.18259 -0.00002 0.00024 -0.00105 -0.00081 -1.18340 D38 -2.26432 0.00001 0.00024 -0.00065 -0.00041 -2.26473 D39 -0.15811 0.00000 0.00022 -0.00079 -0.00056 -0.15868 D40 1.92784 -0.00003 0.00015 -0.00088 -0.00073 1.92711 D41 0.12669 -0.00003 -0.00119 0.00202 0.00083 0.12752 D42 -3.03753 0.00000 -0.00007 0.00075 0.00068 -3.03685 D43 3.03699 0.00000 -0.00082 0.00133 0.00050 3.03750 D44 -0.12722 0.00002 0.00030 0.00005 0.00035 -0.12687 D45 3.08415 0.00002 0.00024 -0.00084 -0.00060 3.08355 D46 1.09592 -0.00001 0.00029 -0.00092 -0.00063 1.09529 D47 -0.99190 0.00001 0.00026 -0.00075 -0.00049 -0.99239 D48 0.18002 -0.00001 -0.00014 -0.00016 -0.00030 0.17973 D49 -1.80821 -0.00004 -0.00008 -0.00024 -0.00033 -1.80853 D50 2.38716 -0.00002 -0.00012 -0.00007 -0.00019 2.38697 D51 0.00817 -0.00002 -0.00036 0.00012 -0.00024 0.00792 D52 -3.06257 -0.00001 -0.00045 0.00169 0.00124 -3.06132 D53 3.12797 0.00001 0.00072 -0.00111 -0.00039 3.12759 D54 0.05724 0.00002 0.00063 0.00047 0.00110 0.05834 D55 -3.04217 0.00005 0.00095 0.00159 0.00255 -3.03963 D56 0.10356 0.00002 0.00027 -0.00022 0.00005 0.10362 D57 0.02721 0.00004 0.00104 -0.00001 0.00104 0.02825 D58 -3.11024 0.00000 0.00036 -0.00182 -0.00146 -3.11169 D59 -0.05177 -0.00001 0.00020 -0.00164 -0.00144 -0.05321 D60 2.04209 -0.00001 0.00026 -0.00165 -0.00139 2.04070 D61 -2.14324 -0.00002 0.00009 -0.00152 -0.00142 -2.14467 D62 -3.11328 0.00000 0.00010 0.00013 0.00023 -3.11304 D63 -1.01941 0.00001 0.00016 0.00012 0.00028 -1.01913 D64 1.07844 0.00000 0.00000 0.00025 0.00025 1.07869 D65 -0.16738 0.00000 -0.00009 0.00022 0.00013 -0.16724 D66 1.86458 0.00003 -0.00008 0.00025 0.00017 1.86475 D67 -2.41984 0.00004 -0.00010 0.00028 0.00019 -2.41965 D68 2.97829 -0.00004 -0.00076 -0.00156 -0.00231 2.97597 D69 -1.27294 0.00000 -0.00075 -0.00152 -0.00228 -1.27522 D70 0.72582 0.00000 -0.00077 -0.00149 -0.00226 0.72356 D71 -2.03947 0.00004 0.00002 -0.00037 -0.00035 -2.03982 D72 2.31291 -0.00001 0.00002 -0.00053 -0.00051 2.31240 D73 0.19490 -0.00001 0.00004 -0.00061 -0.00057 0.19433 D74 1.96053 -0.00001 -0.00006 0.00036 0.00030 1.96083 D75 -0.15773 0.00001 -0.00006 0.00074 0.00067 -0.15706 D76 -2.27893 0.00001 -0.00017 0.00081 0.00064 -2.27829 D77 -2.22182 -0.00002 -0.00004 0.00048 0.00044 -2.22139 D78 1.94309 0.00000 -0.00004 0.00086 0.00081 1.94391 D79 -0.17811 0.00000 -0.00014 0.00092 0.00078 -0.17733 D80 -0.18823 -0.00001 -0.00009 0.00052 0.00043 -0.18781 D81 -2.30650 0.00001 -0.00010 0.00090 0.00080 -2.30570 D82 1.85548 0.00001 -0.00020 0.00097 0.00077 1.85625 D83 -0.11666 0.00001 0.00004 0.00040 0.00044 -0.11622 D84 0.13660 0.00001 0.00012 -0.00033 -0.00021 0.13639 D85 -3.01781 0.00001 0.00011 -0.00035 -0.00024 -3.01805 D86 2.24858 -0.00001 0.00019 -0.00069 -0.00051 2.24808 D87 -0.90583 -0.00001 0.00017 -0.00071 -0.00054 -0.90637 D88 -1.89581 -0.00002 0.00039 -0.00102 -0.00063 -1.89644 D89 1.23297 -0.00002 0.00037 -0.00104 -0.00066 1.23230 D90 -0.02001 -0.00001 -0.00011 0.00001 -0.00011 -0.02012 D91 3.13388 -0.00001 -0.00010 0.00003 -0.00008 3.13381 D92 3.10515 0.00000 0.00009 -0.00041 -0.00032 3.10484 D93 -0.03959 0.00000 0.00013 -0.00043 -0.00031 -0.03989 D94 -0.05032 0.00000 0.00008 -0.00043 -0.00035 -0.05067 D95 3.08812 0.00000 0.00011 -0.00046 -0.00034 3.08778 D96 3.13856 0.00000 0.00003 -0.00003 0.00000 3.13856 D97 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00006 D98 -0.00413 0.00000 0.00003 0.00000 0.00002 -0.00411 D99 3.14056 0.00000 -0.00001 0.00002 0.00001 3.14057 D100 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D101 3.14124 0.00000 -0.00002 0.00004 0.00002 3.14126 D102 -3.13968 0.00000 0.00000 -0.00003 -0.00002 -3.13970 D103 0.00077 0.00000 -0.00001 0.00001 -0.00001 0.00076 D104 -3.13891 0.00000 -0.00003 0.00004 0.00002 -3.13890 D105 -0.00241 0.00000 0.00000 -0.00006 -0.00006 -0.00247 D106 -0.00042 0.00000 0.00001 0.00002 0.00003 -0.00039 D107 3.13608 0.00000 0.00003 -0.00008 -0.00005 3.13603 D108 -0.00011 0.00000 -0.00001 -0.00002 -0.00003 -0.00013 D109 3.14019 0.00000 0.00002 -0.00006 -0.00004 3.14015 D110 -3.13664 0.00000 -0.00003 0.00008 0.00005 -3.13659 D111 0.00366 0.00000 0.00000 0.00004 0.00003 0.00369 D112 0.00097 0.00000 0.00000 0.00001 0.00001 0.00098 D113 -3.14106 0.00000 0.00003 -0.00004 -0.00001 -3.14107 D114 -3.13932 0.00000 -0.00003 0.00006 0.00003 -3.13930 D115 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D116 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00132 D117 3.14143 0.00000 0.00002 -0.00004 -0.00002 3.14141 D118 3.14071 0.00000 -0.00003 0.00005 0.00002 3.14073 D119 0.00027 0.00000 -0.00001 0.00002 0.00001 0.00028 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.011103 0.001800 NO RMS Displacement 0.002384 0.001200 NO Predicted change in Energy=-7.706960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622422 3.934451 -0.308917 2 6 0 0.344911 3.320320 0.917147 3 6 0 0.724436 1.983726 1.068244 4 6 0 1.337979 1.275352 0.030880 5 6 0 1.632216 1.894574 -1.197494 6 6 0 1.257207 3.236663 -1.333858 7 7 0 1.669364 -0.104712 0.260047 8 8 0 3.980372 0.133199 0.496308 9 6 0 2.975799 -0.539846 0.409737 10 7 0 2.936976 -1.952301 0.476634 11 6 0 1.659418 -2.433690 0.365513 12 6 0 2.351418 1.175269 -2.310192 13 6 0 -0.348112 4.067447 2.031557 14 6 0 4.111333 -2.769082 0.730568 15 8 0 1.290521 -3.583274 0.482849 16 6 0 0.759743 -1.216791 0.054708 17 8 0 0.371762 -1.312622 -1.347742 18 6 0 -0.575101 -1.212221 0.804351 19 7 0 -1.006922 -1.108505 -1.486785 20 6 0 -1.558068 -1.033135 -0.326920 21 6 0 -3.823430 -0.612345 -1.294630 22 6 0 -3.001233 -0.811195 -0.169959 23 6 0 -3.583102 -0.797946 1.107020 24 6 0 -4.954056 -0.590582 1.259025 25 6 0 -5.760473 -0.393862 0.138934 26 6 0 -5.188930 -0.406540 -1.137808 27 1 0 0.348722 4.975490 -0.461310 28 1 0 0.566265 1.482222 2.018842 29 1 0 1.473897 3.745262 -2.269331 30 1 0 1.870482 0.221821 -2.542136 31 1 0 2.365530 1.786134 -3.216248 32 1 0 3.389138 0.967977 -2.025745 33 1 0 -0.035838 5.115704 2.063319 34 1 0 -1.437281 4.057693 1.900034 35 1 0 -0.132603 3.622120 3.007126 36 1 0 4.967708 -2.097939 0.793210 37 1 0 3.996701 -3.319007 1.668375 38 1 0 4.255478 -3.484783 -0.082390 39 1 0 -0.633638 -0.420316 1.552563 40 1 0 -0.726003 -2.178967 1.297379 41 1 0 -3.374481 -0.621474 -2.281725 42 1 0 -2.967603 -0.954468 1.987445 43 1 0 -5.389777 -0.584404 2.253609 44 1 0 -6.827709 -0.231916 0.256967 45 1 0 -5.812711 -0.253976 -2.013516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399072 0.000000 3 C 2.390044 1.397625 0.000000 4 C 2.774579 2.439989 1.397981 0.000000 5 C 2.443430 2.856854 2.442454 1.406739 0.000000 6 C 1.392969 2.430288 2.761121 2.390769 1.400154 7 N 4.211253 3.730523 2.430564 1.437676 2.474460 8 O 5.135536 4.852981 3.788493 2.916055 3.388989 9 C 5.106288 4.698927 3.445385 2.474051 3.211667 10 N 6.374017 5.891806 4.553860 3.629495 4.393580 11 C 6.487174 5.927972 4.569637 3.737953 4.601912 12 C 3.821990 4.363832 3.835949 2.552978 1.507563 13 C 2.537212 1.510096 2.533816 3.826409 4.366904 14 C 7.628262 7.162511 5.845877 4.953635 5.622555 15 O 7.588770 6.981576 5.626244 4.879833 5.739958 16 C 5.165885 4.636945 3.357351 2.558456 3.465517 17 O 5.354788 5.156994 4.102106 3.087358 3.449264 18 C 5.400154 4.626346 3.460132 3.232051 4.304859 19 N 5.428953 5.217359 4.368943 3.672144 4.008394 20 C 5.425105 4.911375 4.032091 3.720783 4.416706 21 C 6.435106 6.142710 5.745072 5.653364 6.004845 22 C 5.972548 5.426591 4.819267 4.819001 5.463137 23 C 6.487441 5.694336 5.127776 5.447355 6.305553 24 C 7.350611 6.594778 6.237687 6.676808 7.455835 25 C 7.725038 7.188636 6.969261 7.292872 7.853333 26 C 7.300895 6.981097 6.748921 6.840696 7.199078 27 H 1.087151 2.154006 3.381028 3.861593 3.417802 28 H 3.381574 2.154376 1.086352 2.142506 3.413372 29 H 2.145699 3.407172 3.847611 3.377855 2.144515 30 H 4.508718 4.888220 4.177628 2.830883 2.159383 31 H 4.013260 4.849905 4.592287 3.443923 2.150552 32 H 4.404790 4.843701 4.207748 2.920863 2.152058 33 H 2.730599 2.163812 3.373052 4.557026 4.877601 34 H 3.022752 2.164716 3.109057 4.351692 4.867810 35 H 3.415224 2.164975 2.679201 4.065461 4.876252 36 H 7.515712 7.123422 5.894149 5.013499 5.570329 37 H 8.240637 7.614498 6.259940 5.555027 6.401986 38 H 8.264106 7.912082 6.610356 5.584221 6.087893 39 H 4.899672 3.918376 2.803274 3.012985 4.249191 40 H 6.463150 5.615477 4.414100 4.218573 5.327224 41 H 6.373669 6.293203 5.900041 5.581521 5.707282 42 H 6.485606 5.512903 4.807189 5.228602 6.278473 43 H 7.945636 7.065384 6.736764 7.325429 8.207547 44 H 8.554724 8.031233 7.912152 8.306711 8.843515 45 H 7.865082 7.699395 7.565636 7.592810 7.791604 6 7 8 9 10 6 C 0.000000 7 N 3.724942 0.000000 8 O 4.516262 2.335204 0.000000 9 C 4.500633 1.385106 1.212292 0.000000 10 N 5.746725 2.251074 2.332032 1.414571 0.000000 11 C 5.933172 2.331385 3.463070 2.306828 1.369758 12 C 2.529797 2.951217 3.408203 3.275589 4.229772 13 C 3.820113 4.961388 6.047402 5.908116 7.031853 14 C 6.962533 3.644649 2.914664 2.522273 1.452835 15 O 7.057837 3.506216 4.587772 3.479649 2.317526 16 C 4.691357 1.451307 3.519934 2.344185 2.336523 17 O 4.634673 2.393283 4.302672 3.235262 3.212143 18 C 5.265155 2.561341 4.759978 3.635478 3.604138 19 N 4.902055 3.349856 5.508865 4.447722 4.485682 20 C 5.212568 3.409226 5.719473 4.619735 4.657896 21 C 6.374110 5.731100 8.041308 7.009967 7.115895 22 C 5.989501 4.743258 7.076624 6.011205 6.081327 23 C 6.757554 5.365290 7.645007 6.600909 6.651416 24 C 7.742780 6.715931 8.996089 7.975367 8.045795 25 C 8.037267 7.436448 9.761638 8.741687 8.842421 26 C 7.407026 7.005804 9.329403 8.311165 8.427701 27 H 2.147138 5.298387 6.128107 6.170833 7.454735 28 H 3.846565 2.613149 3.974179 3.533247 4.449115 29 H 1.086618 4.610669 5.194052 5.272122 6.491775 30 H 3.305346 2.828304 3.700221 3.242748 3.870037 31 H 2.622176 4.018032 4.372984 4.350906 5.285814 32 H 3.189165 3.055017 2.721610 2.894123 3.872256 33 H 4.091891 5.780333 6.588689 6.617366 7.830191 34 H 4.288637 5.446689 6.835427 6.544740 7.568370 35 H 4.574307 4.968179 5.949230 5.807802 6.848349 36 H 6.837413 3.890538 2.457837 2.557813 2.060413 37 H 7.713303 4.210888 3.645783 3.217164 2.100274 38 H 7.465497 4.269675 3.674285 3.248449 2.097488 39 H 5.027943 2.659703 4.765621 3.787924 4.031611 40 H 6.339209 3.334122 5.304506 4.144630 3.760640 41 H 6.102148 5.671686 7.898156 6.897585 7.015279 42 H 6.815104 5.020703 7.188941 6.163206 6.175944 43 H 8.464801 7.350909 9.560479 8.566488 8.623434 44 H 8.940226 8.498026 10.816895 9.809533 9.917513 45 H 7.913926 7.821305 10.116996 9.120953 9.254306 11 12 13 14 15 11 C 0.000000 12 C 4.545640 0.000000 13 C 7.005045 5.873920 0.000000 14 C 2.501528 5.282180 8.265431 0.000000 15 O 1.213011 5.618747 7.976035 2.946397 0.000000 16 C 1.544946 3.721308 5.749647 3.754937 2.462777 17 O 2.418696 3.321890 6.393983 4.519407 3.057947 18 C 2.584114 4.895407 5.425168 4.938819 3.034106 19 N 3.506636 4.143920 6.293110 5.819855 3.909244 20 C 3.576764 4.908615 5.748247 6.022783 3.908119 21 C 6.011239 6.508125 6.711320 8.468377 6.175625 22 C 4.963959 6.097336 5.973848 7.431882 5.150702 23 C 5.541616 7.126671 5.915402 7.951819 5.647993 24 C 6.923400 8.320307 6.596117 9.338438 6.968027 25 C 7.698508 8.617608 7.264913 10.170756 7.746428 26 C 7.298574 7.793167 7.314024 9.775854 7.396043 27 H 7.569511 4.676626 2.743083 8.692307 8.662035 28 H 4.388946 4.692710 2.742195 5.683375 5.342571 29 H 6.719841 2.715985 4.682004 7.641475 7.830425 30 H 3.943438 1.092777 6.374140 4.967646 4.895471 31 H 5.579831 1.092837 6.333064 6.274965 6.608291 32 H 4.503485 1.095784 6.327357 4.699408 5.604563 33 H 7.921476 6.352450 1.094243 9.008058 8.940320 34 H 7.354070 6.355203 1.097125 8.874662 8.236121 35 H 6.845604 6.358562 1.093843 8.002573 7.766270 36 H 3.352676 5.214401 8.234284 1.089832 3.977970 37 H 2.818533 6.223703 8.577237 1.093179 2.966263 38 H 2.836361 5.504965 9.093843 1.092660 3.019962 39 H 3.274274 5.135886 4.522275 5.357904 3.853696 40 H 2.573614 5.808268 6.300754 4.906050 2.588803 41 H 5.969266 6.001251 7.053318 8.350063 6.178784 42 H 5.121337 7.162224 5.664213 7.415114 5.225519 43 H 7.528341 9.157010 6.863484 9.867298 7.533604 44 H 8.768747 9.634670 7.976144 11.239402 8.785686 45 H 8.139020 8.293597 8.056001 10.599170 8.232373 16 17 18 19 20 16 C 0.000000 17 O 1.458279 0.000000 18 C 1.530946 2.353324 0.000000 19 N 2.347133 1.400631 2.333781 0.000000 20 C 2.356187 2.201007 1.509328 1.286363 0.000000 21 C 4.815760 4.253569 3.913721 2.866325 2.499078 22 C 3.789449 3.607727 2.645036 2.408257 1.468543 23 C 4.488106 4.683128 3.051442 3.668920 2.492440 24 C 5.872821 5.973350 4.446168 4.836072 3.774097 25 C 6.572483 6.376412 5.291557 5.074439 4.276201 26 C 6.120891 5.637938 5.070357 4.254848 3.772706 27 H 6.227322 6.350326 6.383033 6.316989 6.305353 28 H 3.343640 4.379825 3.168238 4.634243 4.042575 29 H 5.525680 5.257967 6.182439 5.506895 5.983214 30 H 3.169691 2.455047 4.385924 3.341105 4.270486 31 H 4.721786 4.131430 5.814006 4.769005 5.629486 32 H 4.001901 3.842574 5.336469 4.891584 5.600474 33 H 6.690886 7.288679 6.474445 7.230976 6.770424 34 H 6.004358 6.531536 5.451226 6.192362 5.557917 35 H 5.738302 6.600828 5.330936 6.583197 5.900780 36 H 4.362199 5.130606 5.613142 6.470979 6.706285 37 H 4.183435 5.124717 5.107491 6.314871 6.329445 38 H 4.169263 4.626300 5.411594 5.942380 6.314087 39 H 2.195325 3.196686 1.091037 3.138564 2.182332 40 H 2.162742 2.992039 1.095648 2.996060 2.154904 41 H 4.785930 3.922288 4.208251 2.544497 2.700015 42 H 4.206827 4.733192 2.681457 3.992277 2.710952 43 H 6.561378 6.833400 5.067110 5.785728 4.641388 44 H 7.653778 7.454891 6.352616 6.139271 5.362088 45 H 6.957134 6.309650 6.024214 4.909508 4.642594 21 22 23 24 25 21 C 0.000000 22 C 1.407280 0.000000 23 C 2.420770 1.403361 0.000000 24 C 2.792838 2.429853 1.394856 0.000000 25 C 2.419706 2.807666 2.416904 1.394135 0.000000 26 C 1.389798 2.426210 2.787676 2.415336 1.398890 27 H 7.023189 6.692742 7.159012 7.877827 8.155520 28 H 5.885213 4.772593 4.821600 5.945400 6.861586 29 H 6.928237 6.722756 7.590370 8.518652 8.675725 30 H 5.888356 5.516154 6.640620 7.853862 8.111639 31 H 6.910033 6.695382 7.794507 8.902426 9.057680 32 H 7.419777 6.888123 7.845051 9.100973 9.500307 33 H 7.644098 6.993513 6.961957 7.576111 8.174964 34 H 6.140753 5.516963 5.367556 5.863878 6.450412 35 H 7.075168 6.162562 5.920585 6.636951 7.485156 36 H 9.156974 8.129417 8.654756 10.046419 10.882364 37 H 8.789759 7.657654 8.007763 9.366319 10.300394 38 H 8.659630 7.734055 8.371208 9.746349 10.484372 39 H 4.279972 2.953874 3.006734 4.333725 5.318222 40 H 4.332074 3.033241 3.179067 4.516733 5.465756 41 H 1.084434 2.152874 3.399744 3.877232 3.406517 42 H 3.409033 2.162417 1.085580 2.146859 3.395791 43 H 3.878688 3.410316 2.150428 1.085858 2.155359 44 H 3.402627 3.893553 3.401538 2.154841 1.085887 45 H 2.145335 3.407874 3.873604 3.400017 2.157623 26 27 28 29 30 26 C 0.000000 27 H 7.751740 0.000000 28 H 6.830382 4.289685 0.000000 29 H 7.931649 2.459353 4.932907 0.000000 30 H 7.225113 5.407676 4.908372 3.556169 0.000000 31 H 8.136190 4.672171 5.543996 2.351562 1.773859 32 H 8.732753 5.267992 4.959006 3.382424 1.769103 33 H 8.203459 2.557596 3.683300 4.788452 6.985296 34 H 6.575160 3.099693 3.265174 5.094720 6.737068 35 H 7.679649 3.754108 2.458513 5.516974 6.809456 36 H 10.476018 8.540623 5.804518 7.465178 5.108682 37 H 10.036580 9.308168 5.911220 8.471952 5.898023 38 H 9.989311 9.326443 6.534264 8.049439 5.047522 39 H 5.290460 5.842553 2.297136 6.033292 4.842470 40 H 5.384176 7.445419 3.949021 7.256546 5.219903 41 H 2.155683 6.964349 6.200798 6.524976 5.318702 42 H 3.873206 7.222105 4.292629 7.741739 6.731109 43 H 3.402011 8.438813 6.308763 9.290480 8.738451 44 H 2.159048 8.895739 7.791876 9.545512 9.148737 45 H 1.085930 8.229211 7.743748 8.315888 7.716040 31 32 33 34 35 31 H 0.000000 32 H 1.770439 0.000000 33 H 6.687782 6.756814 0.000000 34 H 6.767399 6.946394 1.763545 0.000000 35 H 6.952833 6.691556 1.769442 1.765661 0.000000 36 H 6.158987 4.454013 8.870473 8.952137 7.977072 37 H 7.251395 5.691563 9.357441 9.165016 8.186737 38 H 6.416818 4.935002 9.848240 9.655385 8.905529 39 H 6.050205 5.560069 5.591578 4.562799 4.325283 40 H 6.756658 6.154737 7.367171 6.305952 6.076838 41 H 6.294254 6.952584 7.933547 6.567683 7.515970 42 H 7.939246 7.759487 6.741512 5.241306 5.479245 43 H 9.781798 9.888989 7.822538 6.107070 6.774991 44 H 10.032517 10.537290 8.831165 7.082171 8.200086 45 H 8.514237 9.282636 8.878418 7.283595 8.514375 36 37 38 39 40 36 H 0.000000 37 H 1.788792 0.000000 38 H 1.788094 1.777533 0.000000 39 H 5.896280 5.464052 5.997290 0.000000 40 H 5.716563 4.872500 5.331423 1.779467 0.000000 41 H 9.012619 8.787167 8.441084 4.717462 4.717012 42 H 8.105732 7.361683 7.928406 2.433482 2.645820 43 H 10.568872 9.794208 10.339248 4.810328 5.020737 44 H 11.954141 11.344164 11.555663 6.330923 6.488782 45 H 11.291384 10.916744 10.748758 6.290261 6.367277 41 42 43 44 45 41 H 0.000000 42 H 4.301424 0.000000 43 H 4.963068 2.464694 0.000000 44 H 4.303661 4.291510 2.485654 0.000000 45 H 2.480314 4.959134 4.300745 2.487127 0.000000 Stoichiometry C20H19N3O3 Framework group C1[X(C20H19N3O3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627379 3.933536 0.313656 2 6 0 -0.350864 3.319764 -0.912813 3 6 0 -0.728517 1.982561 -1.063217 4 6 0 -1.339275 1.273287 -0.024826 5 6 0 -1.632522 1.892124 1.203980 6 6 0 -1.259416 3.234813 1.339657 7 7 0 -1.668846 -0.107314 -0.253374 8 8 0 -3.980603 0.126929 -0.485945 9 6 0 -2.974829 -0.544523 -0.400941 10 7 0 -2.933881 -1.956918 -0.467810 11 6 0 -1.655387 -2.436280 -0.358707 12 6 0 -2.348801 1.171757 2.317875 13 6 0 0.339190 4.067911 -2.028380 14 6 0 -4.107351 -2.775571 -0.719810 15 8 0 -1.284862 -3.585287 -0.476562 16 6 0 -0.757140 -1.217940 -0.049422 17 8 0 -0.366760 -1.313065 1.352410 18 6 0 0.576492 -1.211310 -0.801204 19 7 0 1.011821 -1.106760 1.489230 20 6 0 1.560987 -1.030595 0.328478 21 6 0 3.827230 -0.606162 1.292528 22 6 0 3.003546 -0.806385 0.169189 23 6 0 3.583345 -0.792301 -1.108722 24 6 0 4.953725 -0.582780 -1.262938 25 6 0 5.761624 -0.384712 -0.144153 26 6 0 5.192149 -0.398208 1.133504 27 1 0 -0.355081 4.975016 0.465543 28 1 0 -0.571077 1.481246 -2.014035 29 1 0 -1.475410 3.743131 2.275444 30 1 0 -1.865987 0.219086 2.549108 31 1 0 -2.362426 1.782659 3.223913 32 1 0 -3.386647 0.962806 2.035104 33 1 0 0.025209 5.115672 -2.059708 34 1 0 1.428583 4.059888 -1.898602 35 1 0 0.122823 3.622181 -3.003573 36 1 0 -4.964885 -2.105788 -0.781121 37 1 0 -3.993353 -3.325377 -1.657765 38 1 0 -4.249061 -3.491446 0.093423 39 1 0 0.632578 -0.419362 -1.549559 40 1 0 0.728131 -2.177848 -1.294412 41 1 0 3.379878 -0.615935 2.280343 42 1 0 2.966684 -0.949853 -1.988149 43 1 0 5.387840 -0.575979 -2.258218 44 1 0 6.828412 -0.221087 -0.263907 45 1 0 5.817091 -0.244601 2.008202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2713489 0.1644817 0.1228985 Standard basis: 6-31G(d,p) (6D, 7F) There are 485 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 485 basis functions, 861 primitive gaussians, 485 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2322.9451874696 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 485 RedAO= T NBF= 485 NBsUse= 485 1.00D-06 NBFU= 485 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1163.52927726 A.U. after 8 cycles Convg = 0.3196D-08 -V/T = 2.0094 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 0.000004036 -0.000023970 0.000003424 2 6 0.000019337 -0.000017319 -0.000031191 3 6 0.000011239 -0.000008975 -0.000037220 4 6 -0.000037986 0.000060276 0.000045227 5 6 0.000021506 -0.000044346 0.000014960 6 6 0.000003943 0.000019388 0.000013503 7 7 0.000039578 -0.000010075 -0.000063762 8 8 0.000040134 -0.000011468 -0.000028570 9 6 -0.000080132 0.000022507 0.000114847 10 7 0.000014846 0.000058786 -0.000084489 11 6 -0.000064638 -0.000024081 0.000193196 12 6 -0.000014664 -0.000000168 0.000017361 13 6 -0.000006576 0.000006687 0.000006115 14 6 0.000030083 -0.000057282 -0.000002235 15 8 0.000024395 0.000026109 -0.000057399 16 6 0.000021315 -0.000073661 -0.000068211 17 8 0.000020907 0.000036569 -0.000017924 18 6 0.000000681 -0.000063456 -0.000027060 19 7 -0.000077699 0.000022034 0.000049885 20 6 0.000079904 0.000000891 -0.000064769 21 6 0.000020789 -0.000000949 0.000020182 22 6 -0.000024759 0.000000167 -0.000002199 23 6 -0.000029240 0.000007127 -0.000028689 24 6 0.000016387 -0.000002038 -0.000016821 25 6 0.000007985 0.000000580 -0.000023608 26 6 -0.000008059 0.000000017 0.000022989 27 1 -0.000000477 0.000007556 0.000007908 28 1 0.000002133 0.000019644 0.000008586 29 1 0.000000337 -0.000000482 0.000003848 30 1 -0.000009929 -0.000001876 -0.000003721 31 1 -0.000001739 -0.000008555 -0.000003578 32 1 0.000013157 0.000017308 0.000007731 33 1 0.000000523 -0.000002759 0.000006136 34 1 -0.000007151 0.000000106 -0.000003111 35 1 -0.000001860 0.000002757 0.000003540 36 1 0.000005871 0.000023771 -0.000002352 37 1 -0.000011035 0.000000757 -0.000000346 38 1 -0.000013303 -0.000002843 0.000014476 39 1 -0.000006379 0.000018743 0.000009396 40 1 -0.000005709 0.000002210 0.000015125 41 1 0.000003908 0.000000294 -0.000001868 42 1 0.000002508 -0.000002075 0.000005771 43 1 -0.000002829 -0.000000585 0.000001135 44 1 -0.000003111 0.000000954 -0.000005211 45 1 0.000001778 0.000001725 -0.000011009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193196 RMS 0.000033379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000074907 RMS 0.000015342 Search for a local minimum. Step number 7 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.09D-06 DEPred=-7.71D-07 R= 1.41D+00 SS= 1.41D+00 RLast= 8.17D-03 DXNew= 3.6753D-01 2.4511D-02 Trust test= 1.41D+00 RLast= 8.17D-03 DXMaxT set to 2.19D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00298 0.00622 0.00634 0.00659 0.00890 Eigenvalues --- 0.01025 0.01169 0.01181 0.01393 0.01441 Eigenvalues --- 0.01516 0.01580 0.01702 0.01758 0.01798 Eigenvalues --- 0.01908 0.02028 0.02087 0.02089 0.02101 Eigenvalues --- 0.02103 0.02121 0.02123 0.02124 0.02133 Eigenvalues --- 0.02138 0.02145 0.02154 0.02170 0.02427 Eigenvalues --- 0.02820 0.03568 0.04559 0.05547 0.05607 Eigenvalues --- 0.06160 0.07041 0.07115 0.07157 0.07309 Eigenvalues --- 0.07502 0.07788 0.07820 0.09193 0.13109 Eigenvalues --- 0.13602 0.15778 0.15993 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16011 Eigenvalues --- 0.16026 0.16119 0.16327 0.21493 0.21997 Eigenvalues --- 0.22034 0.22320 0.23430 0.23519 0.23727 Eigenvalues --- 0.24511 0.24579 0.24701 0.24910 0.24968 Eigenvalues --- 0.24980 0.24999 0.25003 0.25763 0.25826 Eigenvalues --- 0.27578 0.28948 0.30485 0.30687 0.31355 Eigenvalues --- 0.31785 0.33376 0.34035 0.34184 0.34306 Eigenvalues --- 0.34348 0.34404 0.34499 0.34518 0.34560 Eigenvalues --- 0.34748 0.34951 0.35001 0.35169 0.35216 Eigenvalues --- 0.35307 0.35316 0.35330 0.35350 0.35409 Eigenvalues --- 0.35461 0.35866 0.35981 0.37988 0.39984 Eigenvalues --- 0.40180 0.41274 0.41366 0.41733 0.41852 Eigenvalues --- 0.43140 0.45169 0.45486 0.45699 0.45781 Eigenvalues --- 0.45966 0.46343 0.46916 0.47077 0.48644 Eigenvalues --- 0.49573 0.66868 0.93710 0.97519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.50797885D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74409 0.25246 0.01730 -0.03490 0.02106 Iteration 1 RMS(Cart)= 0.00089789 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64386 -0.00002 0.00001 -0.00007 -0.00006 2.64380 R2 2.63233 -0.00002 0.00003 -0.00010 -0.00007 2.63226 R3 2.05442 0.00001 0.00000 0.00002 0.00002 2.05443 R4 2.64113 -0.00001 0.00002 -0.00007 -0.00005 2.64107 R5 2.85367 0.00002 -0.00001 0.00005 0.00004 2.85371 R6 2.64180 -0.00003 0.00001 -0.00008 -0.00007 2.64174 R7 2.05291 0.00000 0.00000 0.00000 0.00000 2.05290 R8 2.65835 -0.00003 -0.00005 0.00007 0.00002 2.65837 R9 2.71681 0.00002 -0.00006 0.00018 0.00012 2.71693 R10 2.64591 0.00000 -0.00001 0.00003 0.00002 2.64592 R11 2.84888 -0.00002 0.00001 -0.00007 -0.00006 2.84882 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.61747 -0.00002 -0.00003 0.00008 0.00005 2.61752 R14 2.74257 0.00004 0.00003 -0.00001 0.00002 2.74259 R15 2.29090 0.00003 -0.00001 0.00004 0.00003 2.29093 R16 2.67315 -0.00001 0.00004 -0.00012 -0.00008 2.67307 R17 2.58847 0.00001 0.00000 0.00002 0.00002 2.58849 R18 2.74546 0.00003 -0.00003 0.00012 0.00008 2.74554 R19 2.29226 -0.00004 0.00000 -0.00003 -0.00003 2.29223 R20 2.91953 -0.00001 0.00002 -0.00012 -0.00009 2.91943 R21 2.06505 0.00001 0.00000 0.00001 0.00001 2.06506 R22 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R23 2.07073 0.00001 0.00001 0.00001 0.00001 2.07075 R24 2.06782 0.00000 0.00000 -0.00001 -0.00001 2.06781 R25 2.07326 0.00001 0.00000 0.00003 0.00002 2.07329 R26 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R27 2.05948 0.00002 -0.00002 0.00008 0.00007 2.05955 R28 2.06581 0.00000 0.00000 -0.00001 -0.00001 2.06580 R29 2.06483 -0.00001 0.00001 -0.00004 -0.00003 2.06480 R30 2.75575 0.00002 -0.00012 0.00037 0.00025 2.75600 R31 2.89307 -0.00001 -0.00001 -0.00002 -0.00003 2.89304 R32 2.64681 0.00003 0.00003 -0.00006 -0.00003 2.64678 R33 2.85222 -0.00001 0.00003 -0.00009 -0.00006 2.85216 R34 2.06176 0.00002 -0.00002 0.00010 0.00008 2.06184 R35 2.07047 0.00001 0.00000 0.00002 0.00002 2.07049 R36 2.43087 -0.00007 0.00001 -0.00010 -0.00009 2.43079 R37 2.77514 0.00002 -0.00002 0.00006 0.00004 2.77519 R38 2.65937 -0.00003 0.00001 -0.00009 -0.00008 2.65930 R39 2.62634 0.00000 0.00000 0.00001 0.00000 2.62634 R40 2.04928 0.00000 0.00000 -0.00001 0.00000 2.04928 R41 2.65197 -0.00001 0.00000 -0.00002 -0.00002 2.65195 R42 2.63590 -0.00002 0.00000 -0.00003 -0.00003 2.63587 R43 2.05145 0.00001 0.00000 0.00002 0.00002 2.05147 R44 2.63453 0.00000 0.00001 -0.00004 -0.00003 2.63451 R45 2.05197 0.00001 0.00000 0.00002 0.00002 2.05199 R46 2.64352 -0.00002 0.00001 -0.00006 -0.00005 2.64347 R47 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R48 2.05211 0.00000 0.00000 0.00001 0.00001 2.05212 A1 2.11217 0.00000 0.00000 -0.00001 -0.00001 2.11216 A2 2.08661 -0.00001 0.00000 -0.00003 -0.00003 2.08658 A3 2.08435 0.00001 0.00000 0.00004 0.00004 2.08439 A4 2.04954 0.00001 -0.00001 0.00006 0.00004 2.04959 A5 2.11832 -0.00001 0.00001 -0.00005 -0.00004 2.11828 A6 2.11529 0.00000 0.00000 -0.00001 0.00000 2.11529 A7 2.12180 -0.00001 -0.00001 0.00000 0.00000 2.12179 A8 2.09041 -0.00002 0.00002 -0.00012 -0.00009 2.09032 A9 2.07065 0.00002 -0.00001 0.00011 0.00009 2.07074 A10 2.11380 0.00000 0.00002 -0.00004 -0.00002 2.11378 A11 2.05928 0.00007 0.00009 -0.00005 0.00004 2.05932 A12 2.11008 -0.00007 -0.00011 0.00009 -0.00002 2.11006 A13 2.03863 0.00000 0.00000 0.00001 0.00001 2.03863 A14 2.13442 -0.00001 -0.00011 0.00026 0.00015 2.13457 A15 2.10975 0.00000 0.00010 -0.00025 -0.00015 2.10960 A16 2.13005 -0.00001 0.00000 -0.00001 -0.00001 2.13004 A17 2.08272 0.00000 0.00001 -0.00001 0.00000 2.08272 A18 2.07040 0.00001 0.00000 0.00002 0.00002 2.07042 A19 2.13672 -0.00001 -0.00005 0.00001 -0.00003 2.13669 A20 2.17552 0.00002 0.00003 -0.00007 -0.00004 2.17548 A21 1.94521 -0.00001 0.00004 -0.00014 -0.00010 1.94511 A22 2.23305 0.00003 -0.00002 0.00014 0.00012 2.23317 A23 1.86806 0.00000 -0.00004 0.00009 0.00006 1.86812 A24 2.18184 -0.00003 0.00006 -0.00020 -0.00014 2.18169 A25 1.95269 0.00001 0.00001 -0.00003 -0.00002 1.95267 A26 2.15010 0.00001 -0.00001 0.00007 0.00006 2.15015 A27 2.17793 -0.00003 0.00003 -0.00012 -0.00010 2.17783 A28 2.22542 0.00000 0.00002 -0.00002 0.00001 2.22543 A29 1.85734 -0.00001 -0.00001 -0.00009 -0.00010 1.85725 A30 2.20042 0.00001 -0.00001 0.00010 0.00009 2.20051 A31 1.94228 0.00000 -0.00001 0.00000 -0.00001 1.94227 A32 1.92985 0.00001 0.00000 0.00001 0.00001 1.92986 A33 1.92885 -0.00001 0.00001 -0.00006 -0.00005 1.92880 A34 1.89379 -0.00001 0.00003 -0.00013 -0.00010 1.89370 A35 1.88266 0.00002 -0.00005 0.00023 0.00018 1.88283 A36 1.88465 0.00000 0.00001 -0.00005 -0.00004 1.88462 A37 1.94380 0.00000 0.00000 0.00001 0.00001 1.94381 A38 1.94199 0.00000 0.00001 -0.00002 -0.00001 1.94198 A39 1.94586 0.00000 0.00000 0.00002 0.00002 1.94588 A40 1.87057 0.00000 0.00000 0.00000 0.00000 1.87058 A41 1.88378 -0.00001 -0.00001 -0.00002 -0.00003 1.88375 A42 1.87432 0.00000 0.00000 0.00001 0.00001 1.87434 A43 1.87444 -0.00002 0.00001 -0.00011 -0.00010 1.87434 A44 1.92623 -0.00001 -0.00001 -0.00003 -0.00004 1.92619 A45 1.92286 0.00000 0.00001 -0.00005 -0.00003 1.92283 A46 1.92078 0.00002 -0.00001 0.00010 0.00009 1.92087 A47 1.92034 0.00001 0.00000 0.00008 0.00008 1.92043 A48 1.89927 0.00000 -0.00001 0.00000 0.00000 1.89927 A49 1.78248 0.00000 -0.00004 0.00009 0.00005 1.78253 A50 1.93176 -0.00002 0.00005 -0.00026 -0.00021 1.93155 A51 2.06566 0.00002 0.00001 0.00003 0.00004 2.06570 A52 1.87197 0.00003 0.00004 0.00014 0.00018 1.87216 A53 1.99499 -0.00003 -0.00005 0.00000 -0.00004 1.99495 A54 1.81227 -0.00001 -0.00001 0.00000 -0.00001 1.81226 A55 1.92600 -0.00001 0.00008 -0.00019 -0.00011 1.92589 A56 1.77336 -0.00001 -0.00004 0.00009 0.00005 1.77341 A57 1.96573 0.00000 0.00003 -0.00012 -0.00010 1.96563 A58 1.91537 0.00001 -0.00008 0.00028 0.00020 1.91557 A59 1.97463 -0.00001 0.00008 -0.00030 -0.00022 1.97441 A60 1.93079 0.00001 -0.00002 0.00017 0.00014 1.93093 A61 1.90123 -0.00001 0.00003 -0.00008 -0.00006 1.90117 A62 1.91853 -0.00001 -0.00011 0.00022 0.00011 1.91864 A63 1.97124 0.00003 0.00005 -0.00005 0.00000 1.97124 A64 2.18686 -0.00001 -0.00001 0.00000 -0.00001 2.18686 A65 2.12501 -0.00002 -0.00005 0.00005 0.00001 2.12502 A66 2.09992 0.00001 -0.00001 0.00004 0.00003 2.09995 A67 2.07645 -0.00001 0.00000 -0.00003 -0.00003 2.07643 A68 2.10681 0.00000 0.00001 -0.00002 0.00000 2.10681 A69 2.10608 -0.00002 0.00000 -0.00005 -0.00005 2.10603 A70 2.10150 0.00002 -0.00002 0.00012 0.00010 2.10160 A71 2.07560 -0.00001 0.00002 -0.00007 -0.00005 2.07555 A72 2.10376 0.00001 -0.00001 0.00004 0.00003 2.10379 A73 2.09617 0.00000 0.00000 0.00000 0.00000 2.09617 A74 2.08325 0.00000 0.00001 -0.00004 -0.00003 2.08322 A75 2.09664 0.00000 0.00000 0.00001 0.00001 2.09665 A76 2.08869 0.00000 0.00000 -0.00001 -0.00001 2.08868 A77 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A78 2.08940 -0.00001 0.00001 -0.00004 -0.00004 2.08936 A79 2.09695 0.00000 -0.00001 0.00002 0.00001 2.09697 A80 2.09683 0.00000 0.00000 0.00003 0.00002 2.09685 A81 2.10105 0.00000 0.00000 0.00002 0.00001 2.10106 A82 2.08770 0.00000 0.00000 -0.00001 -0.00002 2.08768 A83 2.09444 0.00000 0.00000 0.00000 0.00000 2.09444 D1 -0.00402 0.00000 -0.00003 0.00010 0.00007 -0.00395 D2 -3.13699 0.00000 -0.00007 0.00016 0.00009 -3.13690 D3 -3.13373 0.00000 0.00002 0.00002 0.00004 -3.13370 D4 0.01648 0.00000 -0.00001 0.00007 0.00006 0.01654 D5 0.01329 0.00000 0.00005 -0.00010 -0.00005 0.01324 D6 -3.12445 0.00000 0.00010 -0.00025 -0.00016 -3.12461 D7 -3.14016 0.00000 -0.00001 -0.00002 -0.00002 -3.14019 D8 0.00528 0.00000 0.00004 -0.00017 -0.00012 0.00515 D9 -0.01808 0.00000 -0.00004 0.00005 0.00001 -0.01807 D10 3.09560 -0.00001 -0.00002 -0.00018 -0.00019 3.09541 D11 3.11490 0.00000 -0.00001 -0.00001 -0.00001 3.11489 D12 -0.05460 -0.00001 0.00002 -0.00024 -0.00022 -0.05482 D13 -0.63232 0.00000 0.00005 -0.00025 -0.00020 -0.63252 D14 1.45356 0.00000 0.00006 -0.00026 -0.00020 1.45336 D15 -2.73760 0.00000 0.00006 -0.00024 -0.00018 -2.73779 D16 2.51823 0.00000 0.00002 -0.00019 -0.00018 2.51805 D17 -1.67908 0.00000 0.00002 -0.00020 -0.00018 -1.67926 D18 0.41294 0.00000 0.00002 -0.00018 -0.00016 0.41278 D19 0.03171 0.00000 0.00010 -0.00021 -0.00011 0.03159 D20 -3.11793 0.00000 -0.00004 -0.00004 -0.00008 -3.11800 D21 -3.08228 0.00001 0.00008 0.00002 0.00009 -3.08219 D22 0.05127 0.00000 -0.00006 0.00020 0.00013 0.05140 D23 -0.02167 0.00000 -0.00008 0.00021 0.00013 -0.02155 D24 3.09003 0.00001 -0.00027 0.00069 0.00043 3.09046 D25 3.12820 0.00000 0.00006 0.00003 0.00009 3.12828 D26 -0.04328 0.00001 -0.00012 0.00051 0.00039 -0.04290 D27 -1.90048 0.00002 0.00028 -0.00042 -0.00013 -1.90062 D28 1.50383 0.00002 0.00016 0.00058 0.00075 1.50457 D29 1.23309 0.00001 0.00015 -0.00024 -0.00009 1.23299 D30 -1.64579 0.00002 0.00002 0.00076 0.00079 -1.64500 D31 -0.00034 0.00000 0.00001 -0.00006 -0.00005 -0.00039 D32 3.13743 0.00000 -0.00004 0.00009 0.00006 3.13748 D33 -3.11250 -0.00001 0.00019 -0.00054 -0.00035 -3.11285 D34 0.02527 0.00000 0.00015 -0.00039 -0.00024 0.02502 D35 0.90794 0.00000 0.00028 -0.00116 -0.00088 0.90706 D36 3.01400 -0.00001 0.00032 -0.00132 -0.00100 3.01299 D37 -1.18340 -0.00001 0.00035 -0.00142 -0.00107 -1.18447 D38 -2.26473 0.00000 0.00009 -0.00066 -0.00057 -2.26530 D39 -0.15868 0.00000 0.00013 -0.00082 -0.00069 -0.15936 D40 1.92711 -0.00001 0.00016 -0.00091 -0.00075 1.92635 D41 0.12752 -0.00002 -0.00048 0.00022 -0.00027 0.12726 D42 -3.03685 0.00001 -0.00014 0.00165 0.00151 -3.03534 D43 3.03750 -0.00003 -0.00038 -0.00066 -0.00103 3.03646 D44 -0.12687 0.00001 -0.00003 0.00077 0.00074 -0.12613 D45 3.08355 0.00000 0.00025 -0.00090 -0.00066 3.08290 D46 1.09529 -0.00003 0.00020 -0.00101 -0.00081 1.09449 D47 -0.99239 -0.00002 0.00016 -0.00080 -0.00064 -0.99303 D48 0.17973 0.00001 0.00015 -0.00002 0.00013 0.17986 D49 -1.80853 -0.00002 0.00010 -0.00012 -0.00002 -1.80855 D50 2.38697 -0.00001 0.00006 0.00008 0.00014 2.38712 D51 0.00792 -0.00003 -0.00013 -0.00131 -0.00144 0.00649 D52 -3.06132 -0.00002 -0.00048 -0.00011 -0.00059 -3.06191 D53 3.12759 0.00001 0.00020 0.00007 0.00028 3.12786 D54 0.05834 0.00001 -0.00015 0.00127 0.00113 0.05946 D55 -3.03963 -0.00002 -0.00062 0.00059 -0.00003 -3.03966 D56 0.10362 0.00003 0.00022 0.00128 0.00150 0.10512 D57 0.02825 -0.00002 -0.00026 -0.00063 -0.00089 0.02736 D58 -3.11169 0.00003 0.00057 0.00007 0.00064 -3.11105 D59 -0.05321 -0.00001 0.00036 -0.00144 -0.00107 -0.05429 D60 2.04070 0.00000 0.00035 -0.00140 -0.00105 2.03965 D61 -2.14467 -0.00001 0.00034 -0.00144 -0.00110 -2.14577 D62 -3.11304 0.00000 -0.00004 -0.00008 -0.00012 -3.11316 D63 -1.01913 0.00000 -0.00004 -0.00005 -0.00009 -1.01922 D64 1.07869 -0.00001 -0.00005 -0.00009 -0.00014 1.07854 D65 -0.16724 -0.00002 -0.00021 -0.00077 -0.00098 -0.16822 D66 1.86475 -0.00004 -0.00016 -0.00096 -0.00112 1.86363 D67 -2.41965 -0.00004 -0.00017 -0.00087 -0.00104 -2.42069 D68 2.97597 0.00003 0.00061 -0.00008 0.00052 2.97649 D69 -1.27522 0.00002 0.00066 -0.00028 0.00039 -1.27483 D70 0.72356 0.00002 0.00065 -0.00019 0.00046 0.72403 D71 -2.03982 -0.00001 0.00012 -0.00016 -0.00004 -2.03986 D72 2.31240 -0.00001 0.00012 -0.00022 -0.00009 2.31231 D73 0.19433 0.00000 0.00016 -0.00029 -0.00013 0.19420 D74 1.96083 -0.00002 -0.00005 -0.00007 -0.00012 1.96072 D75 -0.15706 0.00000 -0.00013 0.00029 0.00016 -0.15690 D76 -2.27829 -0.00001 -0.00013 0.00028 0.00015 -2.27814 D77 -2.22139 -0.00002 -0.00014 0.00009 -0.00005 -2.22144 D78 1.94391 -0.00001 -0.00022 0.00044 0.00022 1.94413 D79 -0.17733 -0.00001 -0.00022 0.00044 0.00022 -0.17711 D80 -0.18781 0.00000 -0.00012 0.00025 0.00014 -0.18767 D81 -2.30570 0.00002 -0.00020 0.00061 0.00041 -2.30528 D82 1.85625 0.00001 -0.00020 0.00060 0.00041 1.85666 D83 -0.11622 -0.00001 -0.00012 0.00017 0.00004 -0.11617 D84 0.13639 0.00000 0.00006 -0.00018 -0.00012 0.13627 D85 -3.01805 0.00000 0.00007 -0.00015 -0.00009 -3.01814 D86 2.24808 -0.00001 0.00010 -0.00042 -0.00032 2.24776 D87 -0.90637 0.00000 0.00011 -0.00039 -0.00028 -0.90665 D88 -1.89644 -0.00001 0.00018 -0.00062 -0.00044 -1.89688 D89 1.23230 -0.00001 0.00019 -0.00059 -0.00040 1.23190 D90 -0.02012 0.00000 0.00003 0.00004 0.00007 -0.02005 D91 3.13381 0.00000 0.00002 0.00001 0.00003 3.13384 D92 3.10484 0.00000 0.00009 -0.00036 -0.00027 3.10457 D93 -0.03989 0.00000 0.00008 -0.00032 -0.00024 -0.04014 D94 -0.05067 0.00000 0.00010 -0.00032 -0.00022 -0.05090 D95 3.08778 0.00000 0.00009 -0.00029 -0.00020 3.08758 D96 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D97 0.00006 0.00000 0.00001 -0.00003 -0.00003 0.00003 D98 -0.00411 0.00000 0.00000 0.00001 0.00001 -0.00410 D99 3.14057 0.00000 0.00001 -0.00002 -0.00001 3.14056 D100 0.00079 0.00000 0.00000 0.00001 0.00001 0.00080 D101 3.14126 0.00000 0.00000 0.00001 0.00001 3.14127 D102 -3.13970 0.00000 0.00000 -0.00001 -0.00001 -3.13971 D103 0.00076 0.00000 0.00000 -0.00001 -0.00001 0.00075 D104 -3.13890 0.00000 0.00000 0.00001 0.00001 -3.13889 D105 -0.00247 0.00000 0.00001 -0.00004 -0.00003 -0.00251 D106 -0.00039 0.00000 -0.00001 0.00004 0.00003 -0.00036 D107 3.13603 0.00000 0.00000 -0.00001 -0.00001 3.13602 D108 -0.00013 0.00000 0.00001 -0.00003 -0.00002 -0.00015 D109 3.14015 0.00000 0.00000 -0.00003 -0.00002 3.14013 D110 -3.13659 0.00000 0.00000 0.00002 0.00002 -3.13657 D111 0.00369 0.00000 -0.00001 0.00002 0.00002 0.00371 D112 0.00098 0.00000 0.00000 0.00001 0.00000 0.00099 D113 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D114 -3.13930 0.00000 0.00000 0.00000 0.00001 -3.13929 D115 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D116 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00131 D117 3.14141 0.00000 0.00000 0.00001 0.00000 3.14141 D118 3.14073 0.00000 0.00000 0.00000 0.00001 3.14074 D119 0.00028 0.00000 0.00000 0.00001 0.00001 0.00028 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003683 0.001800 NO RMS Displacement 0.000898 0.001200 YES Predicted change in Energy=-3.010123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622828 3.934602 -0.309137 2 6 0 0.345195 3.320927 0.917092 3 6 0 0.724491 1.984354 1.068693 4 6 0 1.337963 1.275528 0.031643 5 6 0 1.632231 1.894256 -1.196983 6 6 0 1.257452 3.236370 -1.333821 7 7 0 1.669240 -0.104544 0.261311 8 8 0 3.980440 0.133154 0.496948 9 6 0 2.975684 -0.539728 0.411005 10 7 0 2.937040 -1.952214 0.476432 11 6 0 1.659379 -2.433562 0.366187 12 6 0 2.350870 1.174498 -2.309708 13 6 0 -0.347795 4.068571 2.031207 14 6 0 4.111540 -2.769220 0.729231 15 8 0 1.290677 -3.583278 0.482662 16 6 0 0.759754 -1.216658 0.055499 17 8 0 0.372069 -1.311829 -1.347217 18 6 0 -0.575266 -1.212431 0.804800 19 7 0 -1.006601 -1.107778 -1.486321 20 6 0 -1.557994 -1.033004 -0.326586 21 6 0 -3.823099 -0.611793 -1.294584 22 6 0 -3.001242 -0.811308 -0.169832 23 6 0 -3.583546 -0.798927 1.106945 24 6 0 -4.954555 -0.591803 1.258654 25 6 0 -5.760641 -0.394429 0.138458 26 6 0 -5.188672 -0.406219 -1.138074 27 1 0 0.349302 4.975650 -0.461840 28 1 0 0.566324 1.483364 2.019561 29 1 0 1.474120 3.744582 -2.269508 30 1 0 1.870023 0.220782 -2.540764 31 1 0 2.364121 1.784770 -3.216176 32 1 0 3.388886 0.967838 -2.025853 33 1 0 -0.035229 5.116745 2.062735 34 1 0 -1.436956 4.059088 1.899507 35 1 0 -0.132561 3.623477 3.006942 36 1 0 4.968018 -2.098095 0.791261 37 1 0 3.997578 -3.319307 1.667020 38 1 0 4.254862 -3.484781 -0.083974 39 1 0 -0.634047 -0.420561 1.553090 40 1 0 -0.726304 -2.179203 1.297758 41 1 0 -3.373832 -0.620238 -2.281538 42 1 0 -2.968330 -0.955983 1.987486 43 1 0 -5.390583 -0.586328 2.253118 44 1 0 -6.827936 -0.232668 0.256257 45 1 0 -5.812170 -0.253142 -2.013901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399040 0.000000 3 C 2.390024 1.397596 0.000000 4 C 2.774567 2.439931 1.397946 0.000000 5 C 2.443395 2.856776 2.442417 1.406748 0.000000 6 C 1.392930 2.430221 2.761098 2.390790 1.400162 7 N 4.211305 3.730549 2.430620 1.437738 2.474509 8 O 5.135595 4.853187 3.788804 2.916198 3.388948 9 C 5.106286 4.698963 3.445492 2.474106 3.211661 10 N 6.373955 5.892187 4.554417 3.629491 4.392969 11 C 6.487219 5.928299 4.570067 3.737991 4.601548 12 C 3.821856 4.363729 3.835957 2.553060 1.507531 13 C 2.537177 1.510119 2.533810 3.826372 4.366849 14 C 7.628273 7.163138 5.846692 4.953721 5.621857 15 O 7.588906 6.982172 5.626947 4.879924 5.739447 16 C 5.165964 4.637228 3.357720 2.558493 3.465215 17 O 5.354019 5.156573 4.101907 3.086846 3.448124 18 C 5.400761 4.627223 3.460988 3.232361 4.304844 19 N 5.428295 5.217009 4.368759 3.671695 4.007413 20 C 5.425255 4.911780 4.032492 3.720781 4.416331 21 C 6.434832 6.142677 5.745052 5.653089 6.004201 22 C 5.973018 5.427284 4.819829 4.819146 5.462984 23 C 6.488849 5.695986 5.129064 5.448016 6.306001 24 C 7.352109 6.596475 6.238929 6.677444 7.456299 25 C 7.725899 7.189672 6.969999 7.293171 7.853410 26 C 7.300917 6.981333 6.749085 6.840575 7.198637 27 H 1.087160 2.153968 3.380998 3.861590 3.417797 28 H 3.381507 2.154292 1.086351 2.142531 3.413378 29 H 2.145661 3.407106 3.847587 3.377878 2.144531 30 H 4.508671 4.888024 4.177393 2.830699 2.159353 31 H 4.013073 4.849716 4.592202 3.443931 2.150532 32 H 4.404530 4.843760 4.208150 2.921344 2.152001 33 H 2.730618 2.163835 3.373005 4.556966 4.877563 34 H 3.022633 2.164736 3.109119 4.351700 4.867716 35 H 3.415229 2.165008 2.679192 4.065428 4.876237 36 H 7.515649 7.124053 5.894988 5.013547 5.569511 37 H 8.240954 7.615445 6.260984 5.555225 6.401454 38 H 8.263753 7.912351 6.610870 5.584103 6.086955 39 H 4.900517 3.919457 2.804262 3.013361 4.249388 40 H 6.463812 5.616444 4.415029 4.218934 5.327240 41 H 6.372615 6.292471 5.899508 5.580837 5.706103 42 H 6.487581 5.515175 4.809022 5.229639 6.279321 43 H 7.947645 7.067586 6.738353 7.326308 8.208314 44 H 8.555681 8.032344 7.912925 8.307046 8.843650 45 H 7.864644 7.699211 7.565495 7.592463 7.790879 6 7 8 9 10 6 C 0.000000 7 N 3.725013 0.000000 8 O 4.516229 2.335309 0.000000 9 C 4.500628 1.385132 1.212308 0.000000 10 N 5.746254 2.251106 2.331923 1.414529 0.000000 11 C 5.932934 2.331399 3.463012 2.306789 1.369770 12 C 2.529671 2.951391 3.408404 3.275857 4.228771 13 C 3.820051 4.961437 6.047733 5.908214 7.032590 14 C 6.961976 3.644760 2.914604 2.522315 1.452878 15 O 7.057501 3.506266 4.587690 3.479596 2.317525 16 C 4.691202 1.451317 3.519899 2.344135 2.336408 17 O 4.633594 2.393230 4.302239 3.235165 3.211676 18 C 5.265395 2.561367 4.760234 3.635499 3.604359 19 N 4.901104 3.349750 5.508525 4.447598 4.485285 20 C 5.212372 3.409208 5.719474 4.619697 4.657801 21 C 6.373531 5.730960 8.041129 7.009827 7.115667 22 C 5.989578 4.743290 7.076756 6.011221 6.081325 23 C 6.758419 5.365540 7.645570 6.601137 6.651741 24 C 7.743699 6.716158 8.996660 7.975582 8.046109 25 C 8.037658 7.436549 9.761942 8.741783 8.842544 26 C 7.406706 7.005729 9.329353 8.311088 8.427570 27 H 2.147134 5.298449 6.128149 6.170829 7.454666 28 H 3.846538 2.613297 3.974620 3.533464 4.450252 29 H 1.086616 4.610736 5.193970 5.272111 6.491056 30 H 3.305409 2.828034 3.699897 3.242500 3.868322 31 H 2.622045 4.018119 4.373513 4.351292 5.284755 32 H 3.188755 3.055864 2.722345 2.895128 3.871989 33 H 4.091873 5.780329 6.588889 6.617363 7.830768 34 H 4.288486 5.446831 6.835810 6.544932 7.569196 35 H 4.574299 4.968211 5.949722 5.807956 6.849399 36 H 6.836723 3.890633 2.457723 2.557830 2.060405 37 H 7.712991 4.210923 3.645388 3.216815 2.100281 38 H 7.464613 4.269738 3.674539 3.248790 2.097491 39 H 5.028436 2.659641 4.766081 3.787971 4.032099 40 H 6.339473 3.334225 5.304877 4.144746 3.761142 41 H 6.100852 5.671384 7.897652 6.897291 7.014818 42 H 6.816461 5.021124 7.189807 6.163592 6.176501 43 H 8.466140 7.351225 9.561269 8.566796 8.623896 44 H 8.940698 8.498143 10.817243 9.809648 9.917665 45 H 7.913202 7.821136 10.116759 9.120784 9.254042 11 12 13 14 15 11 C 0.000000 12 C 4.544961 0.000000 13 C 7.005625 5.873840 0.000000 14 C 2.501512 5.280911 8.266571 0.000000 15 O 1.212994 5.617631 7.977054 2.946313 0.000000 16 C 1.544897 3.720684 5.750108 3.754841 2.462770 17 O 2.418926 3.320221 6.393798 4.518768 3.058067 18 C 2.584024 4.894882 5.426306 4.939176 3.034211 19 N 3.506699 4.142386 6.292982 5.819316 3.909282 20 C 3.576728 4.907653 5.748899 6.022691 3.908158 21 C 6.011204 6.506859 6.711515 8.468106 6.175681 22 C 4.963911 6.096524 5.974829 7.431918 5.150741 23 C 5.541571 7.126375 5.917507 7.952300 5.648043 24 C 6.923344 8.319992 6.598346 9.338925 6.968071 25 C 7.698482 8.616941 7.266346 10.170969 7.746504 26 C 7.298542 7.792053 7.314519 9.775712 7.396110 27 H 7.569568 4.676500 2.742995 8.692301 8.662190 28 H 4.389844 4.692821 2.742088 5.684891 5.343932 29 H 6.719425 2.715813 4.681932 7.640552 7.829791 30 H 3.942116 1.092784 6.373941 4.965620 4.893631 31 H 5.578916 1.092836 6.332872 6.273638 6.606786 32 H 4.503618 1.095791 6.327485 4.698757 5.604265 33 H 7.921938 6.352404 1.094239 9.009016 8.941201 34 H 7.354785 6.354996 1.097136 8.875874 8.237305 35 H 6.846339 6.358592 1.093843 8.004182 7.767556 36 H 3.352658 5.212997 8.235478 1.089867 3.977919 37 H 2.818490 6.222564 8.578790 1.093175 2.966428 38 H 2.836236 5.503450 9.094590 1.092644 3.019465 39 H 3.274251 5.135675 4.523588 5.358689 3.853980 40 H 2.573714 5.807764 6.302055 4.906738 2.589213 41 H 5.969238 5.999507 7.052773 8.349470 6.178839 42 H 5.121284 7.162313 5.667033 7.415902 5.225545 43 H 7.528264 9.156964 6.866371 9.868009 7.533622 44 H 8.768725 9.634043 7.977677 11.239659 8.785768 45 H 8.138986 8.292219 8.056023 10.598842 8.232440 16 17 18 19 20 16 C 0.000000 17 O 1.458413 0.000000 18 C 1.530930 2.353402 0.000000 19 N 2.347142 1.400614 2.333718 0.000000 20 C 2.356198 2.201039 1.509298 1.286317 0.000000 21 C 4.815717 4.253500 3.913643 2.866256 2.499028 22 C 3.789482 3.607767 2.645026 2.408242 1.468566 23 C 4.488239 4.683254 3.051561 3.668932 2.492521 24 C 5.872934 5.973435 4.446272 4.836058 3.774158 25 C 6.572556 6.376440 5.291621 5.074413 4.276247 26 C 6.120882 5.637882 5.070330 4.254783 3.772691 27 H 6.227423 6.349551 6.383694 6.316338 6.305553 28 H 3.344409 4.380186 3.169571 4.634578 4.043419 29 H 5.525386 5.256656 6.182502 5.505702 5.982808 30 H 3.168520 2.453022 4.384785 3.339444 4.269176 31 H 4.720850 4.129189 5.813042 4.766655 5.627839 32 H 4.002048 3.841694 5.336729 4.890765 5.600223 33 H 6.691262 7.288362 6.475531 7.230771 6.771047 34 H 6.004948 6.531503 5.452504 6.192377 5.558736 35 H 5.738828 6.600803 5.332112 6.583171 5.901448 36 H 4.362082 5.129721 5.613607 6.470254 6.706178 37 H 4.183495 5.124441 5.108155 6.314763 6.329772 38 H 4.168886 4.625319 5.411435 5.941356 6.313427 39 H 2.195275 3.196625 1.091078 3.138326 2.182188 40 H 2.162883 2.992432 1.095658 2.996267 2.154987 41 H 4.785812 3.922121 4.208105 2.544375 2.699905 42 H 4.207034 4.733407 2.681654 3.992338 2.711072 43 H 6.561516 6.833515 5.067239 5.785725 4.641458 44 H 7.653860 7.454917 6.352694 6.139245 5.362139 45 H 6.957081 6.309525 6.024158 4.909403 4.642547 21 22 23 24 25 21 C 0.000000 22 C 1.407239 0.000000 23 C 2.420691 1.403350 0.000000 24 C 2.792779 2.429853 1.394841 0.000000 25 C 2.419695 2.807688 2.416884 1.394121 0.000000 26 C 1.389800 2.426199 2.787608 2.415276 1.398864 27 H 7.022956 6.693302 7.160595 7.879564 8.156562 28 H 5.885598 4.773519 4.823187 5.946881 6.862590 29 H 6.927410 6.722621 7.591040 8.519391 8.675914 30 H 5.887086 5.515048 6.639804 7.853072 8.110718 31 H 6.907801 6.693799 7.793562 8.901417 9.056171 32 H 7.419078 6.887954 7.845425 9.101290 9.500203 33 H 7.644324 6.994526 6.964141 7.578511 8.176566 34 H 6.141093 5.518144 5.369945 5.866428 6.452082 35 H 7.075359 6.163485 5.922580 6.639030 7.486459 36 H 9.156614 8.129491 8.655445 10.047130 10.882681 37 H 8.790035 7.658169 8.008710 9.367322 10.301177 38 H 8.658700 7.733425 8.370946 9.746041 10.483799 39 H 4.279704 2.953770 3.006950 4.333913 5.318255 40 H 4.332107 3.033199 3.178899 4.516578 5.465706 41 H 1.084431 2.152820 3.399666 3.877171 3.406498 42 H 3.408970 2.162414 1.085591 2.146837 3.395769 43 H 3.878639 3.410316 2.150418 1.085867 2.155355 44 H 3.402629 3.893580 3.401527 2.154840 1.085892 45 H 2.145333 3.407853 3.873542 3.399973 2.157607 26 27 28 29 30 26 C 0.000000 27 H 7.751836 0.000000 28 H 6.830897 4.289581 0.000000 29 H 7.931084 2.459351 4.932880 0.000000 30 H 7.223977 5.407707 4.908188 3.556331 0.000000 31 H 8.134102 4.672000 5.543993 2.351414 1.773801 32 H 8.732164 5.267615 4.959637 3.381716 1.769229 33 H 8.204041 2.557587 3.683095 4.788454 6.985173 34 H 6.575807 3.099478 3.265256 5.094503 6.736818 35 H 7.680096 3.754066 2.458342 5.516974 6.809238 36 H 10.475835 8.540531 5.806073 7.464081 5.106579 37 H 10.037022 9.308506 5.912989 8.471282 5.896115 38 H 9.988443 9.326043 6.535491 8.048153 5.045242 39 H 5.290291 5.843459 2.298568 6.033659 4.841625 40 H 5.384188 7.446142 3.950478 7.256616 5.218725 41 H 2.155680 6.963260 6.200760 6.523377 5.317192 42 H 3.873149 7.224275 4.294790 7.742911 6.730489 43 H 3.401968 8.441142 6.310540 9.291667 8.737799 44 H 2.159043 8.896908 7.792886 9.545792 9.147865 45 H 1.085936 8.228785 7.743995 8.314876 7.714809 31 32 33 34 35 31 H 0.000000 32 H 1.770420 0.000000 33 H 6.687738 6.756815 0.000000 34 H 6.766899 6.946440 1.763553 0.000000 35 H 6.952802 6.691938 1.769421 1.765677 0.000000 36 H 6.157635 4.453059 8.871474 8.953368 7.978818 37 H 7.250199 5.690996 9.358798 9.166729 8.188754 38 H 6.415119 4.934230 9.848832 9.656135 8.906771 39 H 6.049661 5.560619 5.592859 4.564200 4.326594 40 H 6.755694 6.155083 7.368421 6.307408 6.078235 41 H 6.291400 6.951382 7.932966 6.567246 7.515516 42 H 7.938820 7.760295 6.744388 5.244405 5.482001 43 H 9.781141 9.889596 7.825670 6.110327 6.777722 44 H 10.031039 10.537205 8.832918 7.083933 8.201474 45 H 8.511774 9.281723 8.878497 7.283721 8.514400 36 37 38 39 40 36 H 0.000000 37 H 1.788873 0.000000 38 H 1.788162 1.777514 0.000000 39 H 5.897257 5.465131 5.997571 0.000000 40 H 5.717378 4.873525 5.331578 1.779474 0.000000 41 H 9.011804 8.787136 8.439897 4.717061 4.717111 42 H 8.106849 7.362871 7.928447 2.433979 2.645501 43 H 10.569914 9.795420 10.339131 4.810629 5.020505 44 H 11.954521 11.345014 11.555103 6.330982 6.488732 45 H 11.290936 10.917037 10.747709 6.290025 6.367326 41 42 43 44 45 41 H 0.000000 42 H 4.301363 0.000000 43 H 4.963017 2.464653 0.000000 44 H 4.303655 4.291491 2.485661 0.000000 45 H 2.480299 4.959084 4.300721 2.487130 0.000000 Stoichiometry C20H19N3O3 Framework group C1[X(C20H19N3O3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628128 3.933570 0.314168 2 6 0 -0.351494 3.320313 -0.912495 3 6 0 -0.728793 1.983097 -1.063416 4 6 0 -1.339355 1.273284 -0.025325 5 6 0 -1.632630 1.891567 1.203763 6 6 0 -1.259882 3.234315 1.339928 7 7 0 -1.668692 -0.107353 -0.254391 8 8 0 -3.980674 0.126450 -0.486213 9 6 0 -2.974648 -0.544738 -0.401906 10 7 0 -2.933738 -1.957160 -0.467343 11 6 0 -1.655089 -2.436355 -0.359193 12 6 0 -2.348216 1.170649 2.317703 13 6 0 0.338393 4.069074 -2.027784 14 6 0 -4.107280 -2.776150 -0.718166 15 8 0 -1.284648 -3.585455 -0.476234 16 6 0 -0.756998 -1.217928 -0.050042 17 8 0 -0.366833 -1.312389 1.352034 18 6 0 0.576771 -1.211487 -0.801551 19 7 0 1.011720 -1.106014 1.488850 20 6 0 1.561067 -1.030362 0.328200 21 6 0 3.827059 -0.605303 1.292432 22 6 0 3.003679 -0.806246 0.169050 23 6 0 3.583848 -0.792940 -1.108689 24 6 0 4.954254 -0.583517 -1.262675 25 6 0 5.761859 -0.384742 -0.143821 26 6 0 5.192024 -0.397441 1.133655 27 1 0 -0.356101 4.975083 0.466378 28 1 0 -0.571357 1.482335 -2.014525 29 1 0 -1.475856 3.742201 2.275952 30 1 0 -1.865384 0.217751 2.548000 31 1 0 -2.360993 1.780934 3.224168 32 1 0 -3.386351 0.962232 2.035574 33 1 0 0.024014 5.116720 -2.058835 34 1 0 1.427785 4.061427 -1.897886 35 1 0 0.122294 3.623579 -3.003144 36 1 0 -4.964986 -2.106468 -0.778805 37 1 0 -3.993944 -3.326083 -1.656121 38 1 0 -4.248052 -3.491917 0.095302 39 1 0 0.632983 -0.419550 -1.549968 40 1 0 0.728618 -2.178024 -1.294721 41 1 0 3.379441 -0.614463 2.280129 42 1 0 2.967441 -0.951066 -1.988205 43 1 0 5.388626 -0.577350 -2.257859 44 1 0 6.828684 -0.221192 -0.263393 45 1 0 5.816713 -0.243280 2.008444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2713414 0.1644833 0.1228919 Standard basis: 6-31G(d,p) (6D, 7F) There are 485 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 485 basis functions, 861 primitive gaussians, 485 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2322.9499113285 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 485 RedAO= T NBF= 485 NBsUse= 485 1.00D-06 NBFU= 485 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1163.52927739 A.U. after 7 cycles Convg = 0.6426D-08 -V/T = 2.0094 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 -0.000004502 0.000008013 0.000004391 2 6 -0.000000919 0.000004283 0.000001022 3 6 0.000017242 -0.000010014 -0.000003885 4 6 -0.000015709 0.000020785 0.000029666 5 6 -0.000008957 -0.000032275 0.000002311 6 6 0.000008193 0.000006510 0.000003442 7 7 0.000045397 0.000000177 0.000005172 8 8 -0.000003687 0.000007288 0.000054409 9 6 -0.000011763 0.000028196 -0.000136567 10 7 -0.000008396 0.000016935 0.000048227 11 6 -0.000008041 -0.000026778 -0.000012748 12 6 0.000004380 -0.000012856 0.000011670 13 6 -0.000007753 0.000000367 0.000001298 14 6 0.000020175 -0.000008271 0.000018859 15 8 -0.000000544 0.000015351 0.000005904 16 6 -0.000018301 -0.000037131 -0.000049443 17 8 0.000014215 0.000005708 0.000063022 18 6 -0.000009000 -0.000015660 0.000009553 19 7 -0.000066963 0.000015255 -0.000019857 20 6 0.000054867 -0.000009244 -0.000021440 21 6 0.000008086 0.000000748 -0.000006859 22 6 -0.000010790 0.000003079 -0.000002252 23 6 -0.000004426 -0.000000827 -0.000004498 24 6 0.000009964 -0.000001891 0.000003435 25 6 -0.000004663 0.000002179 -0.000019322 26 6 -0.000009022 0.000001761 -0.000001495 27 1 0.000000463 0.000001723 0.000005112 28 1 -0.000004886 0.000003068 0.000003104 29 1 0.000003490 -0.000002685 0.000002859 30 1 0.000009653 0.000006707 0.000004073 31 1 0.000001011 0.000000246 -0.000000282 32 1 0.000010585 0.000000832 0.000004544 33 1 0.000000937 0.000000174 0.000003895 34 1 0.000000550 0.000000069 -0.000001471 35 1 -0.000002758 -0.000000071 0.000002625 36 1 -0.000006154 -0.000000497 -0.000000050 37 1 0.000002920 -0.000001943 0.000004737 38 1 -0.000016707 -0.000000786 0.000004873 39 1 0.000000800 0.000003805 0.000004151 40 1 0.000003421 0.000005347 0.000000565 41 1 0.000002073 0.000001223 -0.000005044 42 1 0.000000547 -0.000000385 0.000001053 43 1 0.000000454 -0.000000391 -0.000004580 44 1 0.000000485 0.000000568 -0.000006025 45 1 0.000004035 0.000001305 -0.000008155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136567 RMS 0.000019727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000048390 RMS 0.000010248 Search for a local minimum. Step number 8 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.27D-07 DEPred=-3.01D-07 R= 4.21D-01 Trust test= 4.21D-01 RLast= 5.34D-03 DXMaxT set to 2.19D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00296 0.00599 0.00634 0.00641 0.00869 Eigenvalues --- 0.01070 0.01170 0.01182 0.01390 0.01458 Eigenvalues --- 0.01518 0.01574 0.01704 0.01758 0.01832 Eigenvalues --- 0.01914 0.02028 0.02088 0.02097 0.02103 Eigenvalues --- 0.02105 0.02122 0.02123 0.02123 0.02133 Eigenvalues --- 0.02138 0.02145 0.02154 0.02170 0.02746 Eigenvalues --- 0.03126 0.04485 0.04659 0.05468 0.05727 Eigenvalues --- 0.06192 0.07039 0.07115 0.07137 0.07285 Eigenvalues --- 0.07509 0.07783 0.07836 0.09195 0.12970 Eigenvalues --- 0.13615 0.15734 0.15889 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16056 0.16110 0.16322 0.21501 0.21991 Eigenvalues --- 0.22039 0.22302 0.23286 0.23505 0.23757 Eigenvalues --- 0.24258 0.24576 0.24754 0.24788 0.24916 Eigenvalues --- 0.24983 0.24991 0.24999 0.25634 0.26244 Eigenvalues --- 0.27602 0.28924 0.30331 0.31314 0.31736 Eigenvalues --- 0.31896 0.33100 0.34036 0.34162 0.34296 Eigenvalues --- 0.34351 0.34405 0.34498 0.34517 0.34557 Eigenvalues --- 0.34683 0.34909 0.34956 0.35163 0.35215 Eigenvalues --- 0.35301 0.35315 0.35324 0.35332 0.35411 Eigenvalues --- 0.35464 0.35602 0.35991 0.37928 0.39942 Eigenvalues --- 0.40089 0.41325 0.41408 0.41716 0.41873 Eigenvalues --- 0.43240 0.45176 0.45423 0.45665 0.45793 Eigenvalues --- 0.45997 0.46267 0.46921 0.47844 0.48764 Eigenvalues --- 0.49697 0.66212 0.93678 0.97243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.50385146D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67394 0.28517 0.02718 -0.04696 0.06067 Iteration 1 RMS(Cart)= 0.00039903 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64380 0.00000 0.00000 -0.00001 0.00000 2.64380 R2 2.63226 0.00001 0.00002 0.00000 0.00002 2.63227 R3 2.05443 0.00000 0.00000 0.00001 0.00001 2.05444 R4 2.64107 0.00001 0.00001 0.00000 0.00001 2.64109 R5 2.85371 0.00000 -0.00001 0.00003 0.00002 2.85373 R6 2.64174 -0.00001 0.00000 -0.00003 -0.00003 2.64171 R7 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05291 R8 2.65837 -0.00003 0.00001 -0.00004 -0.00004 2.65833 R9 2.71693 -0.00001 -0.00004 0.00003 -0.00001 2.71693 R10 2.64592 0.00001 -0.00001 0.00003 0.00002 2.64594 R11 2.84882 0.00000 0.00001 -0.00001 0.00000 2.84882 R12 2.05341 0.00000 0.00000 -0.00001 0.00000 2.05340 R13 2.61752 -0.00004 -0.00003 -0.00008 -0.00011 2.61741 R14 2.74259 0.00003 0.00004 0.00007 0.00010 2.74270 R15 2.29093 0.00001 -0.00002 0.00005 0.00002 2.29095 R16 2.67307 0.00001 0.00006 -0.00004 0.00002 2.67309 R17 2.58849 0.00001 0.00000 0.00000 0.00000 2.58849 R18 2.74554 0.00001 -0.00003 0.00008 0.00005 2.74559 R19 2.29223 -0.00001 -0.00001 0.00000 -0.00001 2.29222 R20 2.91943 0.00000 0.00006 -0.00004 0.00001 2.91945 R21 2.06506 -0.00001 -0.00001 -0.00001 -0.00002 2.06504 R22 2.06516 0.00000 0.00000 0.00000 0.00000 2.06517 R23 2.07075 0.00001 0.00000 0.00003 0.00002 2.07077 R24 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R25 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R26 2.06706 0.00000 0.00000 0.00000 0.00000 2.06707 R27 2.05955 0.00000 -0.00001 0.00001 0.00000 2.05955 R28 2.06580 0.00000 0.00000 -0.00001 0.00000 2.06580 R29 2.06480 0.00000 0.00001 -0.00002 -0.00001 2.06479 R30 2.75600 -0.00003 -0.00021 0.00007 -0.00014 2.75586 R31 2.89304 -0.00001 0.00003 -0.00003 0.00000 2.89304 R32 2.64678 0.00003 0.00007 0.00008 0.00014 2.64692 R33 2.85216 0.00000 0.00000 -0.00001 -0.00001 2.85215 R34 2.06184 0.00001 -0.00002 0.00004 0.00002 2.06186 R35 2.07049 0.00000 0.00000 -0.00001 -0.00001 2.07049 R36 2.43079 -0.00003 0.00001 -0.00006 -0.00005 2.43074 R37 2.77519 0.00000 0.00000 0.00003 0.00002 2.77521 R38 2.65930 0.00000 0.00001 -0.00002 -0.00001 2.65929 R39 2.62634 0.00000 0.00000 0.00001 0.00001 2.62635 R40 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R41 2.65195 0.00000 0.00000 -0.00001 -0.00001 2.65194 R42 2.63587 -0.00001 0.00000 -0.00002 -0.00002 2.63585 R43 2.05147 0.00000 0.00000 0.00002 0.00001 2.05149 R44 2.63451 0.00001 0.00000 0.00002 0.00003 2.63453 R45 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R46 2.64347 0.00000 0.00000 -0.00002 -0.00001 2.64346 R47 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R48 2.05212 0.00000 0.00000 0.00000 0.00000 2.05213 A1 2.11216 0.00000 0.00001 -0.00001 0.00000 2.11215 A2 2.08658 0.00000 0.00000 -0.00002 -0.00002 2.08656 A3 2.08439 0.00001 -0.00001 0.00003 0.00003 2.08441 A4 2.04959 0.00000 -0.00001 0.00002 0.00001 2.04960 A5 2.11828 0.00000 0.00001 -0.00002 -0.00001 2.11826 A6 2.11529 0.00000 0.00000 0.00000 0.00000 2.11529 A7 2.12179 0.00000 0.00000 -0.00003 -0.00003 2.12177 A8 2.09032 0.00000 0.00002 -0.00006 -0.00004 2.09028 A9 2.07074 0.00001 -0.00002 0.00008 0.00007 2.07081 A10 2.11378 0.00001 0.00000 0.00004 0.00004 2.11382 A11 2.05932 0.00003 0.00002 0.00014 0.00015 2.05947 A12 2.11006 -0.00005 -0.00002 -0.00018 -0.00019 2.10987 A13 2.03863 0.00000 0.00000 -0.00001 -0.00001 2.03863 A14 2.13457 -0.00001 -0.00006 0.00002 -0.00004 2.13452 A15 2.10960 0.00002 0.00005 -0.00001 0.00004 2.10964 A16 2.13004 0.00000 0.00000 -0.00001 -0.00001 2.13003 A17 2.08272 0.00000 0.00000 0.00001 0.00001 2.08273 A18 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A19 2.13669 -0.00003 0.00002 -0.00009 -0.00007 2.13662 A20 2.17548 0.00002 0.00006 0.00009 0.00016 2.17564 A21 1.94511 0.00001 0.00005 0.00000 0.00004 1.94516 A22 2.23317 0.00000 0.00001 0.00001 0.00003 2.23320 A23 1.86812 -0.00001 -0.00004 0.00002 -0.00002 1.86810 A24 2.18169 0.00001 0.00001 -0.00003 -0.00002 2.18167 A25 1.95267 0.00001 0.00002 0.00001 0.00003 1.95270 A26 2.15015 0.00001 -0.00002 0.00006 0.00004 2.15020 A27 2.17783 -0.00001 0.00003 -0.00008 -0.00005 2.17778 A28 2.22543 0.00001 0.00000 -0.00001 0.00000 2.22543 A29 1.85725 -0.00001 0.00002 0.00000 0.00002 1.85727 A30 2.20051 0.00000 -0.00003 0.00000 -0.00002 2.20048 A31 1.94227 0.00000 0.00001 0.00002 0.00003 1.94230 A32 1.92986 0.00000 0.00001 0.00001 0.00001 1.92987 A33 1.92880 0.00000 -0.00003 0.00001 -0.00002 1.92878 A34 1.89370 0.00000 0.00002 -0.00004 -0.00001 1.89368 A35 1.88283 0.00000 -0.00002 0.00003 0.00001 1.88284 A36 1.88462 0.00000 0.00001 -0.00003 -0.00002 1.88460 A37 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A38 1.94198 0.00000 0.00002 -0.00003 -0.00001 1.94197 A39 1.94588 0.00000 0.00000 0.00001 0.00001 1.94589 A40 1.87058 0.00000 0.00000 0.00001 0.00001 1.87058 A41 1.88375 0.00000 -0.00001 0.00000 -0.00002 1.88373 A42 1.87434 0.00000 0.00000 0.00001 0.00001 1.87434 A43 1.87434 0.00000 0.00001 -0.00002 -0.00001 1.87433 A44 1.92619 0.00001 0.00001 0.00001 0.00002 1.92621 A45 1.92283 -0.00002 0.00002 -0.00010 -0.00009 1.92274 A46 1.92087 0.00000 0.00000 0.00003 0.00003 1.92090 A47 1.92043 0.00001 0.00000 0.00006 0.00006 1.92049 A48 1.89927 0.00000 -0.00003 0.00002 -0.00001 1.89926 A49 1.78253 -0.00001 -0.00003 -0.00001 -0.00004 1.78249 A50 1.93155 0.00000 0.00006 -0.00003 0.00003 1.93158 A51 2.06570 0.00001 -0.00005 -0.00002 -0.00007 2.06563 A52 1.87216 0.00002 0.00006 0.00018 0.00024 1.87240 A53 1.99495 -0.00001 -0.00005 -0.00006 -0.00011 1.99484 A54 1.81226 -0.00001 0.00003 -0.00004 -0.00001 1.81225 A55 1.92589 0.00003 0.00002 0.00003 0.00005 1.92594 A56 1.77341 -0.00001 -0.00005 0.00000 -0.00004 1.77337 A57 1.96563 0.00000 0.00003 -0.00005 -0.00002 1.96562 A58 1.91557 0.00000 -0.00008 0.00011 0.00003 1.91560 A59 1.97441 0.00000 0.00008 -0.00008 0.00000 1.97441 A60 1.93093 0.00001 -0.00005 0.00010 0.00005 1.93099 A61 1.90117 0.00000 0.00005 -0.00007 -0.00002 1.90115 A62 1.91864 -0.00004 -0.00004 -0.00009 -0.00013 1.91851 A63 1.97124 0.00003 -0.00001 0.00009 0.00008 1.97132 A64 2.18686 -0.00001 0.00002 -0.00004 -0.00002 2.18684 A65 2.12502 -0.00002 -0.00001 -0.00005 -0.00006 2.12496 A66 2.09995 0.00000 -0.00001 0.00001 0.00000 2.09995 A67 2.07643 0.00000 -0.00001 0.00002 0.00001 2.07644 A68 2.10681 0.00000 0.00002 -0.00003 -0.00001 2.10679 A69 2.10603 0.00000 0.00000 -0.00002 -0.00001 2.10602 A70 2.10160 0.00000 -0.00001 0.00001 0.00000 2.10160 A71 2.07555 0.00001 0.00001 0.00000 0.00001 2.07556 A72 2.10379 0.00000 0.00000 -0.00001 -0.00001 2.10378 A73 2.09617 0.00000 -0.00001 0.00002 0.00001 2.09617 A74 2.08322 0.00000 0.00001 -0.00001 0.00000 2.08322 A75 2.09665 0.00000 0.00000 0.00001 0.00001 2.09666 A76 2.08868 0.00000 0.00001 -0.00002 -0.00002 2.08866 A77 2.09785 0.00000 0.00000 0.00001 0.00001 2.09786 A78 2.08936 0.00000 0.00001 -0.00001 0.00000 2.08936 A79 2.09697 0.00000 0.00000 0.00000 0.00000 2.09696 A80 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A81 2.10106 0.00000 0.00000 -0.00001 -0.00001 2.10105 A82 2.08768 0.00000 0.00000 -0.00001 -0.00001 2.08767 A83 2.09444 0.00000 0.00000 0.00002 0.00002 2.09446 D1 -0.00395 0.00000 -0.00004 0.00002 -0.00002 -0.00398 D2 -3.13690 0.00000 -0.00003 -0.00001 -0.00004 -3.13693 D3 -3.13370 0.00000 -0.00003 0.00009 0.00006 -3.13364 D4 0.01654 0.00000 -0.00002 0.00007 0.00005 0.01659 D5 0.01324 0.00000 0.00001 0.00005 0.00006 0.01330 D6 -3.12461 0.00000 0.00004 0.00007 0.00011 -3.12449 D7 -3.14019 0.00000 0.00000 -0.00002 -0.00002 -3.14021 D8 0.00515 0.00000 0.00003 -0.00001 0.00003 0.00518 D9 -0.01807 0.00000 0.00002 -0.00009 -0.00007 -0.01814 D10 3.09541 0.00000 0.00007 -0.00013 -0.00006 3.09535 D11 3.11489 0.00000 0.00001 -0.00007 -0.00005 3.11484 D12 -0.05482 0.00000 0.00006 -0.00010 -0.00004 -0.05486 D13 -0.63252 0.00000 0.00005 -0.00020 -0.00015 -0.63267 D14 1.45336 0.00000 0.00006 -0.00021 -0.00014 1.45322 D15 -2.73779 0.00000 0.00007 -0.00020 -0.00014 -2.73792 D16 2.51805 0.00000 0.00006 -0.00022 -0.00016 2.51789 D17 -1.67926 0.00000 0.00007 -0.00023 -0.00016 -1.67942 D18 0.41278 0.00000 0.00008 -0.00023 -0.00015 0.41263 D19 0.03159 0.00000 0.00002 0.00010 0.00012 0.03171 D20 -3.11800 0.00000 0.00004 -0.00019 -0.00015 -3.11815 D21 -3.08219 0.00000 -0.00002 0.00013 0.00011 -3.08208 D22 0.05140 0.00000 -0.00001 -0.00015 -0.00016 0.05124 D23 -0.02155 0.00000 -0.00005 -0.00003 -0.00008 -0.02162 D24 3.09046 -0.00001 -0.00014 -0.00027 -0.00041 3.09005 D25 3.12828 0.00000 -0.00006 0.00027 0.00020 3.12848 D26 -0.04290 0.00000 -0.00015 0.00002 -0.00013 -0.04303 D27 -1.90062 0.00000 0.00048 -0.00002 0.00046 -1.90016 D28 1.50457 -0.00001 -0.00020 -0.00003 -0.00023 1.50434 D29 1.23299 -0.00001 0.00049 -0.00030 0.00018 1.23318 D30 -1.64500 -0.00001 -0.00019 -0.00031 -0.00050 -1.64550 D31 -0.00039 0.00000 0.00004 -0.00005 -0.00001 -0.00040 D32 3.13748 0.00000 0.00000 -0.00006 -0.00006 3.13742 D33 -3.11285 0.00001 0.00012 0.00019 0.00032 -3.11253 D34 0.02502 0.00001 0.00009 0.00018 0.00027 0.02529 D35 0.90706 0.00000 0.00033 -0.00052 -0.00019 0.90687 D36 3.01299 0.00000 0.00037 -0.00055 -0.00018 3.01281 D37 -1.18447 0.00000 0.00037 -0.00057 -0.00021 -1.18468 D38 -2.26530 -0.00001 0.00024 -0.00077 -0.00053 -2.26583 D39 -0.15936 -0.00001 0.00028 -0.00080 -0.00052 -0.15989 D40 1.92635 -0.00001 0.00028 -0.00083 -0.00055 1.92580 D41 0.12726 0.00002 -0.00016 0.00012 -0.00004 0.12722 D42 -3.03534 -0.00003 -0.00093 0.00003 -0.00090 -3.03624 D43 3.03646 0.00003 0.00044 0.00014 0.00058 3.03705 D44 -0.12613 -0.00002 -0.00033 0.00006 -0.00028 -0.12641 D45 3.08290 0.00001 0.00065 -0.00007 0.00058 3.08348 D46 1.09449 0.00000 0.00057 -0.00026 0.00031 1.09480 D47 -0.99303 0.00000 0.00052 -0.00017 0.00035 -0.99268 D48 0.17986 0.00001 0.00004 -0.00007 -0.00002 0.17984 D49 -1.80855 0.00000 -0.00003 -0.00026 -0.00029 -1.80884 D50 2.38712 0.00000 -0.00008 -0.00017 -0.00025 2.38687 D51 0.00649 0.00002 0.00052 -0.00001 0.00051 0.00700 D52 -3.06191 0.00002 -0.00008 0.00019 0.00011 -3.06180 D53 3.12786 -0.00002 -0.00022 -0.00010 -0.00032 3.12754 D54 0.05946 -0.00003 -0.00082 0.00011 -0.00071 0.05875 D55 -3.03966 0.00000 -0.00024 0.00004 -0.00020 -3.03986 D56 0.10512 -0.00002 -0.00049 -0.00003 -0.00051 0.10460 D57 0.02736 0.00000 0.00037 -0.00016 0.00020 0.02756 D58 -3.11105 -0.00001 0.00012 -0.00023 -0.00011 -3.11116 D59 -0.05429 -0.00001 0.00060 -0.00075 -0.00015 -0.05444 D60 2.03965 0.00000 0.00061 -0.00072 -0.00011 2.03954 D61 -2.14577 -0.00001 0.00059 -0.00075 -0.00016 -2.14593 D62 -3.11316 -0.00001 -0.00008 -0.00052 -0.00060 -3.11376 D63 -1.01922 0.00000 -0.00007 -0.00049 -0.00056 -1.01979 D64 1.07854 -0.00001 -0.00009 -0.00053 -0.00061 1.07793 D65 -0.16822 0.00000 0.00027 0.00006 0.00033 -0.16789 D66 1.86363 0.00001 0.00035 0.00009 0.00044 1.86407 D67 -2.42069 0.00001 0.00039 0.00013 0.00052 -2.42017 D68 2.97649 -0.00001 0.00003 0.00000 0.00002 2.97652 D69 -1.27483 0.00000 0.00010 0.00003 0.00013 -1.27470 D70 0.72403 0.00000 0.00015 0.00007 0.00021 0.72424 D71 -2.03986 0.00000 0.00023 0.00011 0.00033 -2.03953 D72 2.31231 0.00000 0.00020 0.00004 0.00024 2.31255 D73 0.19420 0.00000 0.00022 0.00004 0.00026 0.19446 D74 1.96072 0.00000 -0.00015 -0.00006 -0.00020 1.96051 D75 -0.15690 0.00000 -0.00023 0.00006 -0.00017 -0.15707 D76 -2.27814 0.00001 -0.00026 0.00011 -0.00015 -2.27829 D77 -2.22144 -0.00001 -0.00028 -0.00014 -0.00042 -2.22186 D78 1.94413 -0.00001 -0.00036 -0.00002 -0.00039 1.94374 D79 -0.17711 -0.00001 -0.00040 0.00003 -0.00037 -0.17748 D80 -0.18767 0.00000 -0.00022 0.00003 -0.00019 -0.18786 D81 -2.30528 0.00000 -0.00030 0.00014 -0.00015 -2.30544 D82 1.85666 0.00001 -0.00033 0.00019 -0.00014 1.85652 D83 -0.11617 0.00000 -0.00013 -0.00010 -0.00022 -0.11640 D84 0.13627 0.00000 0.00016 -0.00008 0.00008 0.13634 D85 -3.01814 0.00000 0.00011 0.00001 0.00012 -3.01802 D86 2.24776 0.00000 0.00021 -0.00018 0.00003 2.24779 D87 -0.90665 0.00000 0.00016 -0.00009 0.00007 -0.90658 D88 -1.89688 0.00000 0.00029 -0.00025 0.00004 -1.89684 D89 1.23190 0.00000 0.00024 -0.00017 0.00008 1.23198 D90 -0.02005 0.00000 -0.00004 0.00011 0.00008 -0.01997 D91 3.13384 0.00000 0.00001 0.00003 0.00004 3.13388 D92 3.10457 0.00000 0.00017 -0.00019 -0.00002 3.10456 D93 -0.04014 0.00000 0.00016 -0.00017 -0.00001 -0.04015 D94 -0.05090 0.00000 0.00012 -0.00009 0.00003 -0.05087 D95 3.08758 0.00000 0.00011 -0.00008 0.00003 3.08761 D96 3.13856 0.00000 0.00000 -0.00001 -0.00001 3.13855 D97 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 D98 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D99 3.14056 0.00000 0.00001 -0.00002 0.00000 3.14056 D100 0.00080 0.00000 -0.00001 0.00001 0.00000 0.00081 D101 3.14127 0.00000 0.00000 0.00000 0.00000 3.14126 D102 -3.13971 0.00000 -0.00001 0.00001 0.00000 -3.13971 D103 0.00075 0.00000 0.00000 0.00000 -0.00001 0.00075 D104 -3.13889 0.00000 0.00000 0.00000 0.00001 -3.13888 D105 -0.00251 0.00000 0.00001 0.00001 0.00002 -0.00249 D106 -0.00036 0.00000 -0.00001 0.00002 0.00001 -0.00035 D107 3.13602 0.00000 0.00000 0.00002 0.00002 3.13604 D108 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00016 D109 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D110 -3.13657 0.00000 0.00000 -0.00001 -0.00001 -3.13659 D111 0.00371 0.00000 0.00000 0.00000 -0.00001 0.00370 D112 0.00099 0.00000 0.00000 -0.00001 0.00000 0.00098 D113 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -3.13929 0.00000 0.00000 -0.00001 -0.00001 -3.13930 D115 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D116 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D117 3.14141 0.00000 -0.00001 0.00001 0.00001 3.14142 D118 3.14074 0.00000 0.00000 -0.00001 0.00000 3.14073 D119 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002130 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-1.111042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622896 3.934625 -0.309068 2 6 0 0.345157 3.320770 0.917044 3 6 0 0.724309 1.984126 1.068444 4 6 0 1.337669 1.275419 0.031268 5 6 0 1.632109 1.894308 -1.197215 6 6 0 1.257516 3.236505 -1.333842 7 7 0 1.669069 -0.104684 0.260555 8 8 0 3.980132 0.133403 0.496874 9 6 0 2.975508 -0.539634 0.410456 10 7 0 2.936987 -1.952100 0.476598 11 6 0 1.659446 -2.433686 0.365962 12 6 0 2.351106 1.174716 -2.309819 13 6 0 -0.347788 4.068317 2.031267 14 6 0 4.111522 -2.768936 0.729941 15 8 0 1.290876 -3.583416 0.482660 16 6 0 0.759668 -1.216974 0.054933 17 8 0 0.371788 -1.312308 -1.347641 18 6 0 -0.575244 -1.212765 0.804432 19 7 0 -1.006934 -1.108027 -1.486659 20 6 0 -1.558083 -1.033241 -0.326835 21 6 0 -3.823269 -0.611762 -1.294526 22 6 0 -3.001297 -0.811377 -0.169880 23 6 0 -3.583423 -0.798936 1.106972 24 6 0 -4.954381 -0.591662 1.258855 25 6 0 -5.760602 -0.394194 0.138754 26 6 0 -5.188806 -0.406039 -1.137848 27 1 0 0.349521 4.975748 -0.461560 28 1 0 0.566082 1.483049 2.019257 29 1 0 1.474370 3.744870 -2.269401 30 1 0 1.870583 0.220864 -2.540938 31 1 0 2.364333 1.784962 -3.216308 32 1 0 3.389153 0.968375 -2.025797 33 1 0 -0.034989 5.116413 2.063071 34 1 0 -1.436936 4.059101 1.899441 35 1 0 -0.132756 3.622963 3.006929 36 1 0 4.967973 -2.097739 0.791574 37 1 0 3.997551 -3.318480 1.668045 38 1 0 4.254797 -3.484972 -0.082847 39 1 0 -0.633894 -0.420908 1.552762 40 1 0 -0.726236 -2.179532 1.297404 41 1 0 -3.374136 -0.620250 -2.281543 42 1 0 -2.968107 -0.956051 1.987441 43 1 0 -5.390264 -0.586140 2.253383 44 1 0 -6.827862 -0.232312 0.256699 45 1 0 -5.812383 -0.252884 -2.013609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399038 0.000000 3 C 2.390036 1.397603 0.000000 4 C 2.774546 2.439905 1.397931 0.000000 5 C 2.443402 2.856769 2.442413 1.406730 0.000000 6 C 1.392939 2.430224 2.761113 2.390776 1.400172 7 N 4.211291 3.730610 2.430717 1.437736 2.474354 8 O 5.135160 4.852720 3.788437 2.916093 3.388795 9 C 5.106025 4.698733 3.445317 2.474009 3.211448 10 N 6.373839 5.891921 4.554130 3.629466 4.393087 11 C 6.487333 5.928305 4.570013 3.738051 4.601717 12 C 3.821887 4.363717 3.835920 2.553015 1.507533 13 C 2.537177 1.510130 2.533825 3.826361 4.366853 14 C 7.628092 7.162752 5.846314 4.953707 5.622033 15 O 7.589070 6.982181 5.626870 4.879983 5.739676 16 C 5.166254 4.637475 3.357901 2.558646 3.465415 17 O 5.354624 5.157025 4.102220 3.087174 3.448684 18 C 5.401023 4.627392 3.461019 3.232349 4.304985 19 N 5.428757 5.217296 4.368885 3.671795 4.007785 20 C 5.425558 4.911921 4.032446 3.720689 4.416495 21 C 6.434994 6.142608 5.744800 5.652828 6.004249 22 C 5.973164 5.427227 4.819587 4.818901 5.463021 23 C 6.488828 5.695770 5.128691 5.447682 6.305919 24 C 7.351985 6.596140 6.238466 6.677040 7.456151 25 C 7.725818 7.189366 6.969562 7.292778 7.853294 26 C 7.300967 6.981148 6.748743 6.840249 7.198611 27 H 1.087163 2.153955 3.381003 3.861573 3.417820 28 H 3.381501 2.154274 1.086351 2.142559 3.413392 29 H 2.145675 3.407112 3.847599 3.377861 2.144538 30 H 4.508880 4.888147 4.177401 2.830606 2.159369 31 H 4.013191 4.849781 4.592216 3.443896 2.150545 32 H 4.404313 4.843550 4.208024 2.921365 2.151999 33 H 2.730655 2.163845 3.372987 4.556934 4.877566 34 H 3.022567 2.164739 3.109189 4.351711 4.867715 35 H 3.415256 2.165027 2.679192 4.065424 4.876251 36 H 7.515353 7.123651 5.894655 5.013518 5.569533 37 H 8.240437 7.614697 6.260293 5.554991 6.401421 38 H 8.263916 7.912217 6.610662 5.584262 6.087442 39 H 4.900673 3.919544 2.804187 3.013226 4.249396 40 H 6.464041 5.616571 4.415036 4.218944 5.327390 41 H 6.372897 6.292514 5.899359 5.580660 5.706248 42 H 6.487524 5.514949 4.808651 5.229319 6.279217 43 H 7.947425 7.067163 6.737829 7.325863 8.208104 44 H 8.555540 8.031977 7.912447 8.306623 8.843500 45 H 7.864700 7.699028 7.565157 7.592133 7.790853 6 7 8 9 10 6 C 0.000000 7 N 3.724919 0.000000 8 O 4.515905 2.335283 0.000000 9 C 4.500367 1.385076 1.212319 0.000000 10 N 5.746298 2.251053 2.331927 1.414538 0.000000 11 C 5.933123 2.331406 3.463043 2.306822 1.369772 12 C 2.529712 2.951079 3.408164 3.275480 4.228990 13 C 3.820062 4.961559 6.047215 5.908006 7.032224 14 C 6.962030 3.644741 2.914644 2.522377 1.452905 15 O 7.057771 3.506271 4.587706 3.479627 2.317523 16 C 4.691484 1.451372 3.519974 2.344170 2.336436 17 O 4.634264 2.393238 4.302611 3.235318 3.212075 18 C 5.265666 2.561364 4.760064 3.635403 3.604144 19 N 4.901637 3.349693 5.508754 4.447691 4.485682 20 C 5.212715 3.409069 5.719386 4.619598 4.657839 21 C 6.373782 5.730723 8.040986 7.009674 7.115789 22 C 5.989796 4.743101 7.076547 6.011059 6.081316 23 C 6.758480 5.365359 7.645185 6.600905 6.651535 24 C 7.743682 6.715939 8.996214 7.975313 8.045894 25 C 8.037693 7.436307 9.761583 8.741544 8.842469 26 C 7.406862 7.005483 9.329134 8.310903 8.427648 27 H 2.147160 5.298438 6.127661 6.170548 7.454542 28 H 3.846553 2.613525 3.974284 3.533387 4.449859 29 H 1.086614 4.610602 5.193632 5.271814 6.491165 30 H 3.305605 2.827535 3.699479 3.241904 3.868399 31 H 2.622155 4.017802 4.373348 4.350942 5.284990 32 H 3.188587 3.055740 2.722187 2.894913 3.872416 33 H 4.091900 5.780375 6.588214 6.617031 7.830289 34 H 4.288456 5.447047 6.835417 6.544853 7.569031 35 H 4.574331 4.968350 5.949223 5.807770 6.848886 36 H 6.836596 3.890632 2.457778 2.557901 2.060418 37 H 7.712778 4.210860 3.645194 3.216844 2.100318 38 H 7.465047 4.269691 3.674800 3.248837 2.097450 39 H 5.028577 2.659593 4.765647 3.787709 4.031609 40 H 6.339731 3.334297 5.304754 4.144737 3.760938 41 H 6.101222 5.671154 7.897649 6.897198 7.015087 42 H 6.816476 5.020992 7.189348 6.163346 6.176156 43 H 8.466037 7.351009 9.560721 8.566485 8.623568 44 H 8.940686 8.497891 10.816847 9.809391 9.917576 45 H 7.913368 7.820863 10.116575 9.120600 9.254185 11 12 13 14 15 11 C 0.000000 12 C 4.545192 0.000000 13 C 7.005588 5.873839 0.000000 14 C 2.501509 5.281249 8.266010 0.000000 15 O 1.212989 5.617994 7.976994 2.946280 0.000000 16 C 1.544904 3.720875 5.750361 3.754883 2.462759 17 O 2.419089 3.320960 6.394211 4.519261 3.058212 18 C 2.583939 4.895115 5.426480 4.938925 3.034127 19 N 3.507016 4.143060 6.293235 5.819838 3.909693 20 C 3.576830 4.908061 5.749030 6.022776 3.908356 21 C 6.011389 6.507322 6.711409 8.468339 6.176051 22 C 4.964025 6.096895 5.974745 7.431951 5.150996 23 C 5.541587 7.126599 5.917247 7.952058 5.648176 24 C 6.923368 8.320197 6.597933 9.338676 6.968236 25 C 7.698589 8.617239 7.265959 10.170925 7.746790 26 C 7.298723 7.792470 7.314274 9.775889 7.396489 27 H 7.569703 4.676564 2.742965 8.692091 8.662390 28 H 4.389720 4.692791 2.742064 5.684352 5.343738 29 H 6.719668 2.715877 4.681946 7.640699 7.830152 30 H 3.942243 1.092774 6.374098 4.965819 4.893951 31 H 5.579114 1.092839 6.332957 6.274036 6.607130 32 H 4.504044 1.095803 6.327253 4.699298 5.604813 33 H 7.921824 6.352370 1.094240 9.008303 8.941066 34 H 7.354959 6.355062 1.097135 8.875540 8.237494 35 H 6.846144 6.358561 1.093844 8.003433 7.767276 36 H 3.352663 5.213021 8.234950 1.089868 3.977902 37 H 2.818690 6.222781 8.577801 1.093173 2.966719 38 H 2.835926 5.504193 9.094253 1.092639 3.018992 39 H 3.274016 5.135735 4.523711 5.358100 3.853741 40 H 2.573647 5.808018 6.302173 4.906456 2.589100 41 H 5.969488 6.000092 7.052785 8.349908 6.179281 42 H 5.121215 7.162447 5.666769 7.415457 5.225548 43 H 7.528226 9.157087 6.865848 9.867593 7.533708 44 H 8.768831 9.634325 7.977209 11.239597 8.786061 45 H 8.139194 8.292668 8.055780 10.599126 8.232866 16 17 18 19 20 16 C 0.000000 17 O 1.458339 0.000000 18 C 1.530933 2.353337 0.000000 19 N 2.347180 1.400689 2.333757 0.000000 20 C 2.356156 2.200983 1.509294 1.286293 0.000000 21 C 4.815665 4.253480 3.913630 2.866172 2.499028 22 C 3.789446 3.607735 2.645020 2.408193 1.468579 23 C 4.488205 4.683201 3.051546 3.668890 2.492530 24 C 5.872887 5.973377 4.446247 4.835992 3.774155 25 C 6.572511 6.376403 5.291609 5.074336 4.276251 26 C 6.120840 5.637867 5.070327 4.254705 3.772701 27 H 6.227744 6.350219 6.384013 6.316891 6.305954 28 H 3.344573 4.380385 3.169517 4.634598 4.043259 29 H 5.525687 5.257411 6.182840 5.506374 5.983283 30 H 3.168604 2.453764 4.385072 3.340292 4.269751 31 H 4.720973 4.129798 5.813246 4.767233 5.628203 32 H 4.002421 3.842642 5.337041 4.891594 5.600721 33 H 6.691479 7.288819 6.475689 7.231107 6.771242 34 H 6.005352 6.532003 5.452902 6.192720 5.559040 35 H 5.738963 6.601041 5.332078 6.583220 5.901337 36 H 4.362135 5.130113 5.613429 6.470655 6.706221 37 H 4.183581 5.124963 5.107868 6.315309 6.329845 38 H 4.168780 4.625790 5.411051 5.941915 6.313484 39 H 2.195274 3.196612 1.091089 3.138370 2.182192 40 H 2.162906 2.992323 1.095654 2.996318 2.155019 41 H 4.785764 3.922125 4.208101 2.544291 2.699906 42 H 4.207015 4.733349 2.681643 3.992326 2.711088 43 H 6.561462 6.833442 5.067202 5.785660 4.641447 44 H 7.653815 7.454882 6.352680 6.139168 5.362143 45 H 6.957024 6.309506 6.024148 4.909306 4.642546 21 22 23 24 25 21 C 0.000000 22 C 1.407236 0.000000 23 C 2.420693 1.403345 0.000000 24 C 2.792772 2.429835 1.394832 0.000000 25 C 2.419687 2.807679 2.416892 1.394135 0.000000 26 C 1.389806 2.426202 2.787622 2.415284 1.398858 27 H 7.023267 6.693570 7.160679 7.879547 8.156608 28 H 5.885219 4.773144 4.822667 5.946272 6.862016 29 H 6.927886 6.723017 7.591267 8.519562 8.676167 30 H 5.887848 5.515673 6.640288 7.853582 8.111351 31 H 6.908253 6.694153 7.793785 8.901629 9.056474 32 H 7.419610 6.888381 7.845664 9.101495 9.500520 33 H 7.644378 6.994552 6.963969 7.578213 8.176333 34 H 6.141089 5.518231 5.369911 5.866206 6.451817 35 H 7.074978 6.163118 5.922005 6.638291 7.485762 36 H 9.156739 8.129476 8.655215 10.046876 10.882580 37 H 8.790244 7.658160 8.008376 9.366967 10.301055 38 H 8.659021 7.733471 8.370672 9.745787 10.483808 39 H 4.279672 2.953736 3.006885 4.333838 5.318201 40 H 4.332161 3.033261 3.178967 4.516639 5.465779 41 H 1.084433 2.152825 3.399671 3.877165 3.406487 42 H 3.408980 2.162422 1.085599 2.146835 3.395785 43 H 3.878632 3.410293 2.150398 1.085868 2.155377 44 H 3.402626 3.893570 3.401531 2.154851 1.085892 45 H 2.145331 3.407852 3.873558 3.399993 2.157618 26 27 28 29 30 26 C 0.000000 27 H 7.752036 0.000000 28 H 6.830424 4.289557 0.000000 29 H 7.931479 2.459397 4.932890 0.000000 30 H 7.224724 5.407991 4.908179 3.556591 0.000000 31 H 8.134518 4.672175 5.544006 2.351575 1.773786 32 H 8.732631 5.267374 4.959544 3.381517 1.769237 33 H 8.203974 2.557616 3.683007 4.788487 6.985307 34 H 6.575646 3.099354 3.265346 5.094475 6.737115 35 H 7.679562 3.754069 2.458272 5.517007 6.809293 36 H 10.475909 8.540179 5.805678 7.463974 5.106406 37 H 10.037157 9.307930 5.912107 8.471177 5.896311 38 H 9.988718 9.326220 6.535036 8.048752 5.045781 39 H 5.290258 5.843671 2.298393 6.033855 4.841761 40 H 5.384261 7.446424 3.950399 7.256948 5.219026 41 H 2.155679 6.963703 6.200489 6.523989 5.318067 42 H 3.873170 7.224300 4.294265 7.743059 6.730844 43 H 3.401980 8.441010 6.309866 9.291739 8.738230 44 H 2.159039 8.896889 7.792271 9.546005 9.148502 45 H 1.085938 8.229005 7.743532 8.315301 7.715599 31 32 33 34 35 31 H 0.000000 32 H 1.770420 0.000000 33 H 6.687837 6.756464 0.000000 34 H 6.766996 6.946309 1.763558 0.000000 35 H 6.952868 6.691711 1.769412 1.765682 0.000000 36 H 6.157712 4.453235 8.870757 8.953039 7.978199 37 H 7.250478 5.691375 9.357609 9.166019 8.187532 38 H 6.415967 4.935250 9.848404 9.656000 8.906182 39 H 6.049732 5.560674 5.592945 4.564597 4.326504 40 H 6.755918 6.155437 7.368506 6.307780 6.078128 41 H 6.291968 6.952065 7.933151 6.567321 7.515274 42 H 7.938959 7.760428 6.744162 5.244424 5.481418 43 H 9.781279 9.889694 7.825235 6.110020 6.776856 44 H 10.031332 10.537496 8.832608 7.083567 8.200693 45 H 8.512226 9.282235 8.878454 7.283523 8.513880 36 37 38 39 40 36 H 0.000000 37 H 1.788890 0.000000 38 H 1.788196 1.777503 0.000000 39 H 5.896786 5.464385 5.996916 0.000000 40 H 5.717217 4.873268 5.331037 1.779464 0.000000 41 H 9.012092 8.787575 8.440469 4.717050 4.717160 42 H 8.106473 7.362301 7.927917 2.433901 2.645570 43 H 10.569526 9.794865 10.338684 4.810533 5.020552 44 H 11.954398 11.344863 11.555103 6.330923 6.488804 45 H 11.291085 10.917292 10.748132 6.289990 6.367391 41 42 43 44 45 41 H 0.000000 42 H 4.301377 0.000000 43 H 4.963012 2.464630 0.000000 44 H 4.303649 4.291501 2.485685 0.000000 45 H 2.480281 4.959108 4.300751 2.487151 0.000000 Stoichiometry C20H19N3O3 Framework group C1[X(C20H19N3O3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628300 3.933629 0.313898 2 6 0 -0.351527 3.320162 -0.912626 3 6 0 -0.728662 1.982868 -1.063321 4 6 0 -1.339125 1.273194 -0.025097 5 6 0 -1.632603 1.891665 1.203826 6 6 0 -1.260061 3.234504 1.339754 7 7 0 -1.668561 -0.107484 -0.253753 8 8 0 -3.980408 0.126673 -0.486308 9 6 0 -2.974505 -0.544656 -0.401490 10 7 0 -2.933701 -1.957059 -0.467603 11 6 0 -1.655167 -2.436473 -0.359026 12 6 0 -2.348561 1.170932 2.317651 13 6 0 0.338329 4.068807 -2.028029 14 6 0 -4.107263 -2.775899 -0.718973 15 8 0 -1.284842 -3.585586 -0.476252 16 6 0 -0.756943 -1.218219 -0.049546 17 8 0 -0.366610 -1.312801 1.352398 18 6 0 0.576732 -1.211800 -0.801227 19 7 0 1.011989 -1.106177 1.489148 20 6 0 1.561114 -1.030536 0.328420 21 6 0 3.827163 -0.605157 1.292379 22 6 0 3.003692 -0.806239 0.169091 23 6 0 3.583708 -0.792898 -1.108712 24 6 0 4.954063 -0.583314 -1.262850 25 6 0 5.761778 -0.384405 -0.144081 26 6 0 5.192091 -0.397132 1.133455 27 1 0 -0.356440 4.975223 0.465876 28 1 0 -0.571141 1.481996 -2.014359 29 1 0 -1.476245 3.742564 2.275633 30 1 0 -1.866045 0.217910 2.548045 31 1 0 -2.361339 1.781216 3.224120 32 1 0 -3.386719 0.962815 2.035339 33 1 0 0.023704 5.116370 -2.059389 34 1 0 1.427705 4.061444 -1.897983 35 1 0 0.122456 3.623024 -3.003309 36 1 0 -4.964949 -2.106158 -0.779249 37 1 0 -3.993896 -3.325312 -1.657227 38 1 0 -4.247996 -3.492123 0.094094 39 1 0 0.632818 -0.419895 -1.549703 40 1 0 0.728555 -2.178343 -1.294383 41 1 0 3.379659 -0.614339 2.280129 42 1 0 2.967220 -0.951114 -1.988164 43 1 0 5.388309 -0.577120 -2.258090 44 1 0 6.828569 -0.220725 -0.263782 45 1 0 5.816839 -0.242864 2.008185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2713348 0.1644838 0.1228931 Standard basis: 6-31G(d,p) (6D, 7F) There are 485 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 485 basis functions, 861 primitive gaussians, 485 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2322.9404148093 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 485 RedAO= T NBF= 485 NBsUse= 485 1.00D-06 NBFU= 485 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1163.52927755 A.U. after 7 cycles Convg = 0.3560D-08 -V/T = 2.0094 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 -0.000000222 0.000006071 -0.000000914 2 6 -0.000003121 0.000001921 0.000006390 3 6 0.000001916 -0.000006970 0.000003293 4 6 0.000003989 -0.000002483 0.000006410 5 6 0.000001120 -0.000002375 0.000003045 6 6 0.000005596 0.000002005 0.000003053 7 7 0.000010992 0.000003839 -0.000003294 8 8 -0.000006481 -0.000000322 0.000006775 9 6 0.000003790 0.000016666 -0.000001575 10 7 0.000001091 -0.000004865 0.000004128 11 6 -0.000001416 -0.000008449 -0.000001818 12 6 0.000001531 -0.000005424 0.000005304 13 6 -0.000003732 -0.000002168 -0.000001354 14 6 0.000004288 0.000004909 0.000002968 15 8 -0.000000973 0.000002849 -0.000000691 16 6 -0.000017507 -0.000010966 -0.000039193 17 8 0.000024735 0.000003922 0.000029019 18 6 -0.000009498 0.000000297 0.000011358 19 7 -0.000011852 0.000001739 -0.000008279 20 6 0.000008057 0.000000126 0.000001306 21 6 0.000003371 0.000000746 -0.000007742 22 6 -0.000003488 0.000002342 -0.000003232 23 6 -0.000000089 -0.000001223 -0.000000855 24 6 -0.000000782 0.000000097 -0.000000474 25 6 -0.000002131 0.000001312 -0.000008647 26 6 -0.000002584 0.000001353 -0.000004240 27 1 0.000000822 -0.000001095 0.000001893 28 1 -0.000003758 -0.000000657 0.000000676 29 1 0.000002506 -0.000000673 0.000001543 30 1 0.000004483 -0.000000922 0.000003310 31 1 -0.000000657 0.000000189 0.000000390 32 1 0.000001686 0.000002117 0.000004412 33 1 0.000000298 0.000000280 0.000002646 34 1 0.000000861 0.000000331 -0.000000958 35 1 -0.000002937 -0.000001291 0.000001194 36 1 -0.000006065 -0.000003486 0.000001753 37 1 0.000001874 0.000001538 0.000007290 38 1 -0.000008101 -0.000004029 0.000004951 39 1 -0.000001963 -0.000001448 -0.000001697 40 1 0.000002289 0.000001848 -0.000003340 41 1 0.000002588 0.000001094 -0.000003564 42 1 -0.000002211 -0.000000212 -0.000003769 43 1 -0.000001970 -0.000000061 -0.000006272 44 1 0.000000378 0.000000448 -0.000005676 45 1 0.000003277 0.000001075 -0.000005522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039193 RMS 0.000006510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027005 RMS 0.000003371 Search for a local minimum. Step number 9 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.62D-07 DEPred=-1.11D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.90D-03 DXMaxT set to 2.19D-01 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00341 0.00468 0.00635 0.00639 0.00822 Eigenvalues --- 0.01002 0.01170 0.01176 0.01392 0.01458 Eigenvalues --- 0.01518 0.01586 0.01710 0.01758 0.01839 Eigenvalues --- 0.01923 0.02028 0.02088 0.02098 0.02103 Eigenvalues --- 0.02116 0.02122 0.02123 0.02132 0.02134 Eigenvalues --- 0.02140 0.02145 0.02154 0.02170 0.02781 Eigenvalues --- 0.03219 0.04506 0.04621 0.05392 0.05629 Eigenvalues --- 0.06199 0.07039 0.07115 0.07146 0.07303 Eigenvalues --- 0.07509 0.07798 0.07854 0.09197 0.13115 Eigenvalues --- 0.13668 0.15709 0.15801 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16017 Eigenvalues --- 0.16039 0.16095 0.16348 0.21490 0.21999 Eigenvalues --- 0.22044 0.22281 0.23223 0.23527 0.23793 Eigenvalues --- 0.24483 0.24608 0.24787 0.24849 0.24953 Eigenvalues --- 0.24984 0.24998 0.25095 0.25633 0.26199 Eigenvalues --- 0.27620 0.29018 0.29955 0.31140 0.31361 Eigenvalues --- 0.31763 0.33700 0.34040 0.34210 0.34345 Eigenvalues --- 0.34404 0.34410 0.34504 0.34516 0.34541 Eigenvalues --- 0.34698 0.34946 0.35084 0.35178 0.35218 Eigenvalues --- 0.35309 0.35316 0.35331 0.35344 0.35402 Eigenvalues --- 0.35462 0.35809 0.36273 0.37906 0.40066 Eigenvalues --- 0.40205 0.41267 0.41395 0.41732 0.41873 Eigenvalues --- 0.43323 0.45184 0.45446 0.45680 0.45782 Eigenvalues --- 0.46036 0.46247 0.46931 0.47977 0.48611 Eigenvalues --- 0.49498 0.66588 0.94055 0.97338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.33691 -0.24833 -0.09689 -0.00173 0.01004 Iteration 1 RMS(Cart)= 0.00029689 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64380 0.00001 -0.00001 0.00002 0.00001 2.64381 R2 2.63227 0.00000 0.00000 0.00000 0.00000 2.63227 R3 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R4 2.64109 0.00001 0.00000 0.00001 0.00001 2.64110 R5 2.85373 0.00000 0.00001 -0.00001 0.00000 2.85374 R6 2.64171 0.00000 -0.00002 -0.00001 -0.00003 2.64168 R7 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R8 2.65833 -0.00001 -0.00001 -0.00001 -0.00002 2.65831 R9 2.71693 -0.00001 0.00001 -0.00002 -0.00001 2.71691 R10 2.64594 0.00000 0.00001 0.00000 0.00001 2.64595 R11 2.84882 0.00000 0.00000 -0.00001 -0.00001 2.84881 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.61741 -0.00001 -0.00004 -0.00002 -0.00006 2.61736 R14 2.74270 0.00001 0.00004 0.00001 0.00005 2.74275 R15 2.29095 0.00000 0.00001 0.00000 0.00001 2.29096 R16 2.67309 0.00001 0.00000 0.00001 0.00001 2.67310 R17 2.58849 0.00000 0.00000 0.00001 0.00001 2.58851 R18 2.74559 0.00000 0.00003 -0.00001 0.00001 2.74561 R19 2.29222 0.00000 -0.00001 0.00000 -0.00001 2.29221 R20 2.91945 0.00000 0.00000 -0.00001 0.00000 2.91944 R21 2.06504 0.00000 -0.00001 0.00000 -0.00001 2.06504 R22 2.06517 0.00000 0.00000 0.00001 0.00001 2.06517 R23 2.07077 0.00000 0.00001 0.00000 0.00001 2.07078 R24 2.06781 0.00000 0.00000 0.00000 0.00000 2.06782 R25 2.07329 0.00000 0.00000 -0.00001 0.00000 2.07328 R26 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R27 2.05955 -0.00001 0.00001 -0.00002 -0.00001 2.05954 R28 2.06580 0.00000 0.00000 0.00001 0.00000 2.06580 R29 2.06479 0.00000 -0.00001 0.00000 -0.00001 2.06478 R30 2.75586 -0.00003 -0.00005 -0.00005 -0.00010 2.75576 R31 2.89304 0.00001 0.00000 0.00001 0.00002 2.89306 R32 2.64692 0.00001 0.00006 0.00003 0.00009 2.64701 R33 2.85215 0.00000 -0.00001 -0.00001 -0.00002 2.85213 R34 2.06186 0.00000 0.00001 0.00000 0.00002 2.06188 R35 2.07049 0.00000 0.00000 -0.00001 -0.00001 2.07048 R36 2.43074 0.00000 -0.00002 0.00001 -0.00002 2.43072 R37 2.77521 0.00000 0.00001 0.00001 0.00003 2.77524 R38 2.65929 0.00000 -0.00001 0.00000 -0.00001 2.65928 R39 2.62635 0.00000 0.00000 0.00001 0.00001 2.62637 R40 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R41 2.65194 0.00000 -0.00001 0.00001 0.00000 2.65194 R42 2.63585 0.00000 -0.00001 0.00000 -0.00001 2.63584 R43 2.05149 0.00000 0.00001 0.00000 0.00000 2.05149 R44 2.63453 0.00000 0.00001 0.00000 0.00001 2.63454 R45 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R46 2.64346 0.00000 -0.00001 0.00000 -0.00001 2.64345 R47 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R48 2.05213 0.00000 0.00000 0.00000 0.00000 2.05212 A1 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A2 2.08656 0.00000 -0.00001 0.00000 -0.00001 2.08655 A3 2.08441 0.00000 0.00001 0.00000 0.00001 2.08443 A4 2.04960 0.00000 0.00001 0.00001 0.00002 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-0.00026 -0.00032 -2.73824 D16 2.51789 0.00000 -0.00007 -0.00023 -0.00030 2.51759 D17 -1.67942 0.00000 -0.00007 -0.00023 -0.00029 -1.67971 D18 0.41263 0.00000 -0.00006 -0.00023 -0.00029 0.41234 D19 0.03171 0.00000 0.00003 -0.00012 -0.00009 0.03163 D20 -3.11815 0.00000 -0.00006 -0.00001 -0.00007 -3.11822 D21 -3.08208 0.00000 0.00005 -0.00015 -0.00010 -3.08218 D22 0.05124 0.00000 -0.00004 -0.00004 -0.00008 0.05116 D23 -0.02162 0.00000 -0.00002 0.00011 0.00009 -0.02154 D24 3.09005 0.00000 -0.00011 0.00016 0.00005 3.09010 D25 3.12848 0.00000 0.00007 0.00000 0.00007 3.12855 D26 -0.04303 0.00000 -0.00002 0.00004 0.00003 -0.04300 D27 -1.90016 0.00000 0.00023 -0.00005 0.00018 -1.89998 D28 1.50434 0.00000 -0.00001 -0.00008 -0.00008 1.50426 D29 1.23318 0.00000 0.00014 0.00006 0.00020 1.23337 D30 -1.64550 0.00000 -0.00010 0.00003 -0.00006 -1.64557 D31 -0.00040 0.00000 0.00000 -0.00003 -0.00003 -0.00043 D32 3.13742 0.00000 -0.00001 0.00001 0.00000 3.13742 D33 -3.11253 0.00000 0.00008 -0.00007 0.00001 -3.11252 D34 0.02529 0.00000 0.00008 -0.00004 0.00004 0.02533 D35 0.90687 0.00000 -0.00013 -0.00058 -0.00071 0.90616 D36 3.01281 0.00000 -0.00013 -0.00059 -0.00072 3.01209 D37 -1.18468 0.00000 -0.00015 -0.00058 -0.00074 -1.18542 D38 -2.26583 0.00000 -0.00022 -0.00053 -0.00075 -2.26659 D39 -0.15989 0.00000 -0.00023 -0.00054 -0.00077 -0.16066 D40 1.92580 0.00000 -0.00025 -0.00053 -0.00078 1.92502 D41 0.12722 0.00000 -0.00013 0.00001 -0.00012 0.12710 D42 -3.03624 0.00000 -0.00023 -0.00001 -0.00024 -3.03647 D43 3.03705 0.00000 0.00009 0.00002 0.00011 3.03716 D44 -0.12641 0.00000 -0.00001 0.00001 0.00000 -0.12641 D45 3.08348 0.00000 0.00018 0.00001 0.00020 3.08367 D46 1.09480 0.00000 0.00007 0.00000 0.00007 1.09486 D47 -0.99268 0.00000 0.00010 -0.00002 0.00007 -0.99261 D48 0.17984 0.00000 -0.00002 0.00000 -0.00003 0.17981 D49 -1.80884 0.00000 -0.00014 -0.00002 -0.00016 -1.80900 D50 2.38687 0.00000 -0.00011 -0.00004 -0.00015 2.38671 D51 0.00700 0.00000 0.00005 -0.00001 0.00004 0.00704 D52 -3.06180 0.00000 -0.00007 0.00012 0.00005 -3.06174 D53 3.12754 0.00000 -0.00005 -0.00003 -0.00007 3.12747 D54 0.05875 0.00000 -0.00017 0.00011 -0.00006 0.05869 D55 -3.03986 0.00000 -0.00008 0.00004 -0.00004 -3.03990 D56 0.10460 0.00000 -0.00006 0.00001 -0.00006 0.10455 D57 0.02756 0.00000 0.00005 -0.00010 -0.00005 0.02751 D58 -3.11116 0.00000 0.00006 -0.00013 -0.00007 -3.11122 D59 -0.05444 0.00000 -0.00009 -0.00077 -0.00087 -0.05530 D60 2.03954 0.00000 -0.00008 -0.00079 -0.00086 2.03868 D61 -2.14593 -0.00001 -0.00010 -0.00079 -0.00090 -2.14682 D62 -3.11376 0.00000 -0.00023 -0.00062 -0.00085 -3.11462 D63 -1.01979 0.00000 -0.00022 -0.00063 -0.00085 -1.02064 D64 1.07793 -0.00001 -0.00024 -0.00064 -0.00088 1.07705 D65 -0.16789 0.00000 0.00006 0.00000 0.00006 -0.16784 D66 1.86407 0.00000 0.00008 0.00000 0.00008 1.86415 D67 -2.42017 0.00000 0.00013 0.00006 0.00018 -2.41999 D68 2.97652 0.00000 0.00007 -0.00003 0.00004 2.97656 D69 -1.27470 0.00000 0.00010 -0.00003 0.00006 -1.27464 D70 0.72424 0.00000 0.00014 0.00003 0.00017 0.72441 D71 -2.03953 0.00000 0.00015 -0.00003 0.00011 -2.03942 D72 2.31255 0.00000 0.00011 -0.00003 0.00008 2.31263 D73 0.19446 0.00000 0.00011 -0.00006 0.00005 0.19452 D74 1.96051 0.00000 -0.00011 0.00004 -0.00007 1.96044 D75 -0.15707 0.00000 -0.00008 0.00006 -0.00001 -0.15708 D76 -2.27829 0.00000 -0.00008 0.00007 -0.00001 -2.27830 D77 -2.22186 0.00000 -0.00019 -0.00001 -0.00020 -2.22206 D78 1.94374 0.00000 -0.00016 0.00001 -0.00014 1.94360 D79 -0.17748 0.00000 -0.00016 0.00002 -0.00014 -0.17762 D80 -0.18786 0.00000 -0.00008 0.00004 -0.00004 -0.18790 D81 -2.30544 0.00000 -0.00005 0.00006 0.00002 -2.30542 D82 1.85652 0.00000 -0.00005 0.00007 0.00002 1.85654 D83 -0.11640 0.00000 -0.00009 0.00005 -0.00004 -0.11644 D84 0.13634 0.00000 0.00003 -0.00002 0.00002 0.13636 D85 -3.01802 0.00000 0.00005 -0.00003 0.00002 -3.01800 D86 2.24779 0.00000 0.00000 -0.00003 -0.00003 2.24776 D87 -0.90658 0.00000 0.00002 -0.00004 -0.00003 -0.90661 D88 -1.89684 0.00000 0.00000 -0.00001 -0.00001 -1.89685 D89 1.23198 0.00000 0.00001 -0.00002 -0.00001 1.23197 D90 -0.01997 0.00000 0.00003 -0.00002 0.00001 -0.01996 D91 3.13388 0.00000 0.00002 -0.00001 0.00001 3.13389 D92 3.10456 0.00000 -0.00001 -0.00009 -0.00010 3.10445 D93 -0.04015 0.00000 -0.00001 -0.00011 -0.00012 -0.04027 D94 -0.05087 0.00000 0.00000 -0.00010 -0.00010 -0.05097 D95 3.08761 0.00000 0.00000 -0.00013 -0.00012 3.08749 D96 3.13855 0.00000 0.00000 -0.00001 -0.00001 3.13853 D97 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 D98 -0.00410 0.00000 0.00000 -0.00002 -0.00002 -0.00412 D99 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D100 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D101 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D102 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D104 -3.13888 0.00000 0.00000 0.00001 0.00002 -3.13887 D105 -0.00249 0.00000 0.00000 0.00001 0.00001 -0.00248 D106 -0.00035 0.00000 0.00001 -0.00001 0.00000 -0.00035 D107 3.13604 0.00000 0.00001 -0.00002 -0.00001 3.13603 D108 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D109 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D110 -3.13659 0.00000 0.00000 0.00001 0.00001 -3.13658 D111 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D113 -3.14106 0.00000 0.00000 -0.00001 -0.00001 -3.14107 D114 -3.13930 0.00000 0.00000 0.00001 0.00001 -3.13929 D115 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D116 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D117 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D118 3.14073 0.00000 0.00000 0.00001 0.00001 3.14074 D119 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-2.738350D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3976 -DE/DX = 0.0 ! ! R5 R(2,13) 1.5101 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3979 -DE/DX = 0.0 ! ! R7 R(3,28) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4067 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4377 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4002 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5075 -DE/DX = 0.0 ! ! R12 R(6,29) 1.0866 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3851 -DE/DX = 0.0 ! ! R14 R(7,16) 1.4514 -DE/DX = 0.0 ! ! R15 R(8,9) 1.2123 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4145 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3698 -DE/DX = 0.0 ! ! R18 R(10,14) 1.4529 -DE/DX = 0.0 ! ! R19 R(11,15) 1.213 -DE/DX = 0.0 ! ! R20 R(11,16) 1.5449 -DE/DX = 0.0 ! ! R21 R(12,30) 1.0928 -DE/DX = 0.0 ! ! R22 R(12,31) 1.0928 -DE/DX = 0.0 ! ! R23 R(12,32) 1.0958 -DE/DX = 0.0 ! ! R24 R(13,33) 1.0942 -DE/DX = 0.0 ! ! R25 R(13,34) 1.0971 -DE/DX = 0.0 ! ! R26 R(13,35) 1.0938 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0899 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(14,38) 1.0926 -DE/DX = 0.0 ! ! R30 R(16,17) 1.4583 -DE/DX = 0.0 ! ! R31 R(16,18) 1.5309 -DE/DX = 0.0 ! ! R32 R(17,19) 1.4007 -DE/DX = 0.0 ! ! R33 R(18,20) 1.5093 -DE/DX = 0.0 ! ! R34 R(18,39) 1.0911 -DE/DX = 0.0 ! ! R35 R(18,40) 1.0957 -DE/DX = 0.0 ! ! R36 R(19,20) 1.2863 -DE/DX = 0.0 ! ! R37 R(20,22) 1.4686 -DE/DX = 0.0 ! ! R38 R(21,22) 1.4072 -DE/DX = 0.0 ! ! R39 R(21,26) 1.3898 -DE/DX = 0.0 ! ! R40 R(21,41) 1.0844 -DE/DX = 0.0 ! ! R41 R(22,23) 1.4033 -DE/DX = 0.0 ! ! R42 R(23,24) 1.3948 -DE/DX = 0.0 ! ! R43 R(23,42) 1.0856 -DE/DX = 0.0 ! ! R44 R(24,25) 1.3941 -DE/DX = 0.0 ! ! R45 R(24,43) 1.0859 -DE/DX = 0.0 ! ! R46 R(25,26) 1.3989 -DE/DX = 0.0 ! ! R47 R(25,44) 1.0859 -DE/DX = 0.0 ! ! R48 R(26,45) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.0175 -DE/DX = 0.0 ! ! A2 A(2,1,27) 119.551 -DE/DX = 0.0 ! ! A3 A(6,1,27) 119.4281 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.4332 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.3676 -DE/DX = 0.0 ! ! A6 A(3,2,13) 121.1973 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5682 -DE/DX = 0.0 ! ! A8 A(2,3,28) 119.764 -DE/DX = 0.0 ! ! A9 A(4,3,28) 118.6487 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1127 -DE/DX = 0.0 ! ! A11 A(3,4,7) 117.9992 -DE/DX = 0.0 ! ! A12 A(5,4,7) 120.8864 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.8046 -DE/DX = 0.0 ! ! A14 A(4,5,12) 122.2992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.8737 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.0415 -DE/DX = 0.0 ! ! A17 A(1,6,29) 119.3319 -DE/DX = 0.0 ! ! A18 A(5,6,29) 118.6263 -DE/DX = 0.0 ! ! A19 A(4,7,9) 122.4194 -DE/DX = 0.0 ! ! A20 A(4,7,16) 124.6547 -DE/DX = 0.0 ! ! A21 A(9,7,16) 111.4494 -DE/DX = 0.0 ! ! A22 A(7,9,8) 127.9527 -DE/DX = 0.0 ! ! A23 A(7,9,10) 107.0341 -DE/DX = 0.0 ! ! A24 A(8,9,10) 125.0006 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.8814 -DE/DX = 0.0 ! ! A26 A(9,10,14) 123.1973 -DE/DX = 0.0 ! ! A27 A(11,10,14) 124.7777 -DE/DX = 0.0 ! ! A28 A(10,11,15) 127.5077 -DE/DX = 0.0 ! ! A29 A(10,11,16) 106.4136 -DE/DX = 0.0 ! ! A30 A(15,11,16) 126.0784 -DE/DX = 0.0 ! ! A31 A(5,12,30) 111.2856 -DE/DX = 0.0 ! ! A32 A(5,12,31) 110.5736 -DE/DX = 0.0 ! ! A33 A(5,12,32) 110.5111 -DE/DX = 0.0 ! ! A34 A(30,12,31) 108.5 -DE/DX = 0.0 ! ! A35 A(30,12,32) 107.8789 -DE/DX = 0.0 ! ! A36 A(31,12,32) 107.9795 -DE/DX = 0.0 ! ! A37 A(2,13,33) 111.372 -DE/DX = 0.0 ! ! A38 A(2,13,34) 111.2668 -DE/DX = 0.0 ! ! A39 A(2,13,35) 111.4915 -DE/DX = 0.0 ! ! A40 A(33,13,34) 107.1765 -DE/DX = 0.0 ! ! A41 A(33,13,35) 107.9301 -DE/DX = 0.0 ! ! A42 A(34,13,35) 107.3919 -DE/DX = 0.0 ! ! A43 A(10,14,36) 107.3911 -DE/DX = 0.0 ! ! A44 A(10,14,37) 110.3638 -DE/DX = 0.0 ! ! A45 A(10,14,38) 110.165 -DE/DX = 0.0 ! ! A46 A(36,14,37) 110.0592 -DE/DX = 0.0 ! ! A47 A(36,14,38) 110.0358 -DE/DX = 0.0 ! ! A48 A(37,14,38) 108.8196 -DE/DX = 0.0 ! ! A49 A(7,16,11) 102.129 -DE/DX = 0.0 ! ! A50 A(7,16,17) 110.6715 -DE/DX = 0.0 ! ! A51 A(7,16,18) 118.3519 -DE/DX = 0.0 ! ! A52 A(11,16,17) 107.2806 -DE/DX = 0.0 ! ! A53 A(11,16,18) 114.2957 -DE/DX = 0.0 ! ! A54 A(17,16,18) 103.8341 -DE/DX = 0.0 ! ! A55 A(16,17,19) 110.3481 -DE/DX = 0.0 ! ! A56 A(16,18,20) 101.6066 -DE/DX = 0.0 ! ! A57 A(16,18,39) 112.6215 -DE/DX = 0.0 ! ! A58 A(16,18,40) 109.7559 -DE/DX = 0.0 ! ! A59 A(20,18,39) 113.1253 -DE/DX = 0.0 ! ! A60 A(20,18,40) 110.6375 -DE/DX = 0.0 ! ! A61 A(39,18,40) 108.9279 -DE/DX = 0.0 ! ! A62 A(17,19,20) 109.9224 -DE/DX = 0.0 ! ! A63 A(18,20,19) 112.9484 -DE/DX = 0.0 ! ! A64 A(18,20,22) 125.2965 -DE/DX = 0.0 ! ! A65 A(19,20,22) 121.751 -DE/DX = 0.0 ! ! A66 A(22,21,26) 120.3185 -DE/DX = 0.0 ! ! A67 A(22,21,41) 118.9712 -DE/DX = 0.0 ! ! A68 A(26,21,41) 120.7103 -DE/DX = 0.0 ! ! A69 A(20,22,21) 120.6659 -DE/DX = 0.0 ! ! A70 A(20,22,23) 120.413 -DE/DX = 0.0 ! ! A71 A(21,22,23) 118.9208 -DE/DX = 0.0 ! ! A72 A(22,23,24) 120.5377 -DE/DX = 0.0 ! ! A73 A(22,23,42) 120.102 -DE/DX = 0.0 ! ! A74 A(24,23,42) 119.3596 -DE/DX = 0.0 ! ! A75 A(23,24,25) 120.1296 -DE/DX = 0.0 ! ! A76 A(23,24,43) 119.6717 -DE/DX = 0.0 ! ! A77 A(25,24,43) 120.1986 -DE/DX = 0.0 ! ! A78 A(24,25,26) 119.7118 -DE/DX = 0.0 ! ! A79 A(24,25,44) 120.1471 -DE/DX = 0.0 ! ! A80 A(26,25,44) 120.1411 -DE/DX = 0.0 ! ! A81 A(21,26,25) 120.3815 -DE/DX = 0.0 ! ! A82 A(21,26,45) 119.6146 -DE/DX = 0.0 ! ! A83 A(25,26,45) 120.0039 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2279 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.7331 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -179.5442 -DE/DX = 0.0 ! ! D4 D(27,1,2,13) 0.9506 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7622 -DE/DX = 0.0 ! ! D6 D(2,1,6,29) -179.0204 -DE/DX = 0.0 ! ! D7 D(27,1,6,5) -179.9206 -DE/DX = 0.0 ! ! D8 D(27,1,6,29) 0.2968 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.0391 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) 177.3505 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 178.467 -DE/DX = 0.0 ! ! D12 D(13,2,3,28) -3.1434 -DE/DX = 0.0 ! ! D13 D(1,2,13,33) -36.2492 -DE/DX = 0.0 ! ! D14 D(1,2,13,34) 83.2631 -DE/DX = 0.0 ! ! D15 D(1,2,13,35) -156.8713 -DE/DX = 0.0 ! ! D16 D(3,2,13,33) 144.2642 -DE/DX = 0.0 ! ! D17 D(3,2,13,34) -96.2235 -DE/DX = 0.0 ! ! D18 D(3,2,13,35) 23.6421 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.8171 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -178.6571 -DE/DX = 0.0 ! ! D21 D(28,3,4,5) -176.5899 -DE/DX = 0.0 ! ! D22 D(28,3,4,7) 2.9359 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.239 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 177.0469 -DE/DX = 0.0 ! ! D25 D(7,4,5,6) 179.2489 -DE/DX = 0.0 ! ! D26 D(7,4,5,12) -2.4652 -DE/DX = 0.0 ! ! D27 D(3,4,7,9) -108.8711 -DE/DX = 0.0 ! ! D28 D(3,4,7,16) 86.1926 -DE/DX = 0.0 ! ! D29 D(5,4,7,9) 70.6558 -DE/DX = 0.0 ! ! D30 D(5,4,7,16) -94.2805 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.023 -DE/DX = 0.0 ! ! D32 D(4,5,6,29) 179.761 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -178.335 -DE/DX = 0.0 ! ! D34 D(12,5,6,29) 1.4491 -DE/DX = 0.0 ! ! D35 D(4,5,12,30) 51.9599 -DE/DX = 0.0 ! ! D36 D(4,5,12,31) 172.6216 -DE/DX = 0.0 ! ! D37 D(4,5,12,32) -67.8772 -DE/DX = 0.0 ! ! D38 D(6,5,12,30) -129.8227 -DE/DX = 0.0 ! ! D39 D(6,5,12,31) -9.161 -DE/DX = 0.0 ! ! D40 D(6,5,12,32) 110.3403 -DE/DX = 0.0 ! ! D41 D(4,7,9,8) 7.2892 -DE/DX = 0.0 ! ! D42 D(4,7,9,10) -173.9635 -DE/DX = 0.0 ! ! D43 D(16,7,9,8) 174.0101 -DE/DX = 0.0 ! ! D44 D(16,7,9,10) -7.2427 -DE/DX = 0.0 ! ! D45 D(4,7,16,11) 176.6701 -DE/DX = 0.0 ! ! D46 D(4,7,16,17) 62.7272 -DE/DX = 0.0 ! ! D47 D(4,7,16,18) -56.8763 -DE/DX = 0.0 ! ! D48 D(9,7,16,11) 10.3038 -DE/DX = 0.0 ! ! D49 D(9,7,16,17) -103.6391 -DE/DX = 0.0 ! ! D50 D(9,7,16,18) 136.7574 -DE/DX = 0.0 ! ! D51 D(7,9,10,11) 0.401 -DE/DX = 0.0 ! ! D52 D(7,9,10,14) -175.428 -DE/DX = 0.0 ! ! D53 D(8,9,10,11) 179.1951 -DE/DX = 0.0 ! ! D54 D(8,9,10,14) 3.3661 -DE/DX = 0.0 ! ! D55 D(9,10,11,15) -174.1713 -DE/DX = 0.0 ! ! D56 D(9,10,11,16) 5.9934 -DE/DX = 0.0 ! ! D57 D(14,10,11,15) 1.5792 -DE/DX = 0.0 ! ! D58 D(14,10,11,16) -178.2561 -DE/DX = 0.0 ! ! D59 D(9,10,14,36) -3.119 -DE/DX = 0.0 ! ! D60 D(9,10,14,37) 116.857 -DE/DX = 0.0 ! ! D61 D(9,10,14,38) -122.9527 -DE/DX = 0.0 ! ! D62 D(11,10,14,36) -178.4056 -DE/DX = 0.0 ! ! D63 D(11,10,14,37) -58.4295 -DE/DX = 0.0 ! ! D64 D(11,10,14,38) 61.7608 -DE/DX = 0.0 ! ! D65 D(10,11,16,7) -9.6196 -DE/DX = 0.0 ! ! D66 D(10,11,16,17) 106.8035 -DE/DX = 0.0 ! ! D67 D(10,11,16,18) -138.6656 -DE/DX = 0.0 ! ! D68 D(15,11,16,7) 170.542 -DE/DX = 0.0 ! ! D69 D(15,11,16,17) -73.0349 -DE/DX = 0.0 ! ! D70 D(15,11,16,18) 41.496 -DE/DX = 0.0 ! ! D71 D(7,16,17,19) -116.8564 -DE/DX = 0.0 ! ! D72 D(11,16,17,19) 132.4995 -DE/DX = 0.0 ! ! D73 D(18,16,17,19) 11.142 -DE/DX = 0.0 ! ! D74 D(7,16,18,20) 112.329 -DE/DX = 0.0 ! ! D75 D(7,16,18,39) -8.9995 -DE/DX = 0.0 ! ! D76 D(7,16,18,40) -130.5365 -DE/DX = 0.0 ! ! D77 D(11,16,18,20) -127.3032 -DE/DX = 0.0 ! ! D78 D(11,16,18,39) 111.3683 -DE/DX = 0.0 ! ! D79 D(11,16,18,40) -10.1688 -DE/DX = 0.0 ! ! D80 D(17,16,18,20) -10.7635 -DE/DX = 0.0 ! ! D81 D(17,16,18,39) -132.092 -DE/DX = 0.0 ! ! D82 D(17,16,18,40) 106.371 -DE/DX = 0.0 ! ! D83 D(16,17,19,20) -6.6691 -DE/DX = 0.0 ! ! D84 D(16,18,20,19) 7.8119 -DE/DX = 0.0 ! ! D85 D(16,18,20,22) -172.92 -DE/DX = 0.0 ! ! D86 D(39,18,20,19) 128.7888 -DE/DX = 0.0 ! ! D87 D(39,18,20,22) -51.9431 -DE/DX = 0.0 ! ! D88 D(40,18,20,19) -108.681 -DE/DX = 0.0 ! ! D89 D(40,18,20,22) 70.5872 -DE/DX = 0.0 ! ! D90 D(17,19,20,18) -1.1445 -DE/DX = 0.0 ! ! D91 D(17,19,20,22) 179.558 -DE/DX = 0.0 ! ! D92 D(18,20,22,21) 177.878 -DE/DX = 0.0 ! ! D93 D(18,20,22,23) -2.3004 -DE/DX = 0.0 ! ! D94 D(19,20,22,21) -2.9145 -DE/DX = 0.0 ! ! D95 D(19,20,22,23) 176.907 -DE/DX = 0.0 ! ! D96 D(26,21,22,20) 179.8256 -DE/DX = 0.0 ! ! D97 D(26,21,22,23) 0.0014 -DE/DX = 0.0 ! ! D98 D(41,21,22,20) -0.235 -DE/DX = 0.0 ! ! D99 D(41,21,22,23) 179.9408 -DE/DX = 0.0 ! ! D100 D(22,21,26,25) 0.0462 -DE/DX = 0.0 ! ! D101 D(22,21,26,45) 179.9811 -DE/DX = 0.0 ! ! D102 D(41,21,26,25) -179.8921 -DE/DX = 0.0 ! ! D103 D(41,21,26,45) 0.0427 -DE/DX = 0.0 ! ! D104 D(20,22,23,24) -179.8447 -DE/DX = 0.0 ! ! D105 D(20,22,23,42) -0.1427 -DE/DX = 0.0 ! ! D106 D(21,22,23,24) -0.02 -DE/DX = 0.0 ! ! D107 D(21,22,23,42) 179.682 -DE/DX = 0.0 ! ! D108 D(22,23,24,25) -0.0089 -DE/DX = 0.0 ! ! D109 D(22,23,24,43) 179.9164 -DE/DX = 0.0 ! ! D110 D(42,23,24,25) -179.7131 -DE/DX = 0.0 ! ! D111 D(42,23,24,43) 0.2122 -DE/DX = 0.0 ! ! D112 D(23,24,25,26) 0.0563 -DE/DX = 0.0 ! ! D113 D(23,24,25,44) -179.9696 -DE/DX = 0.0 ! ! D114 D(43,24,25,26) -179.8685 -DE/DX = 0.0 ! ! D115 D(43,24,25,44) 0.1055 -DE/DX = 0.0 ! ! D116 D(24,25,26,21) -0.0751 -DE/DX = 0.0 ! ! D117 D(24,25,26,45) 179.9903 -DE/DX = 0.0 ! ! D118 D(44,25,26,21) 179.9508 -DE/DX = 0.0 ! ! D119 D(44,25,26,45) 0.0162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622896 3.934625 -0.309068 2 6 0 0.345157 3.320770 0.917044 3 6 0 0.724309 1.984126 1.068444 4 6 0 1.337669 1.275419 0.031268 5 6 0 1.632109 1.894308 -1.197215 6 6 0 1.257516 3.236505 -1.333842 7 7 0 1.669069 -0.104684 0.260555 8 8 0 3.980132 0.133403 0.496874 9 6 0 2.975508 -0.539634 0.410456 10 7 0 2.936987 -1.952100 0.476598 11 6 0 1.659446 -2.433686 0.365962 12 6 0 2.351106 1.174716 -2.309819 13 6 0 -0.347788 4.068317 2.031267 14 6 0 4.111522 -2.768936 0.729941 15 8 0 1.290876 -3.583416 0.482660 16 6 0 0.759668 -1.216974 0.054933 17 8 0 0.371788 -1.312308 -1.347641 18 6 0 -0.575244 -1.212765 0.804432 19 7 0 -1.006934 -1.108027 -1.486659 20 6 0 -1.558083 -1.033241 -0.326835 21 6 0 -3.823269 -0.611762 -1.294526 22 6 0 -3.001297 -0.811377 -0.169880 23 6 0 -3.583423 -0.798936 1.106972 24 6 0 -4.954381 -0.591662 1.258855 25 6 0 -5.760602 -0.394194 0.138754 26 6 0 -5.188806 -0.406039 -1.137848 27 1 0 0.349521 4.975748 -0.461560 28 1 0 0.566082 1.483049 2.019257 29 1 0 1.474370 3.744870 -2.269401 30 1 0 1.870583 0.220864 -2.540938 31 1 0 2.364333 1.784962 -3.216308 32 1 0 3.389153 0.968375 -2.025797 33 1 0 -0.034989 5.116413 2.063071 34 1 0 -1.436936 4.059101 1.899441 35 1 0 -0.132756 3.622963 3.006929 36 1 0 4.967973 -2.097739 0.791574 37 1 0 3.997551 -3.318480 1.668045 38 1 0 4.254797 -3.484972 -0.082847 39 1 0 -0.633894 -0.420908 1.552762 40 1 0 -0.726236 -2.179532 1.297404 41 1 0 -3.374136 -0.620250 -2.281543 42 1 0 -2.968107 -0.956051 1.987441 43 1 0 -5.390264 -0.586140 2.253383 44 1 0 -6.827862 -0.232312 0.256699 45 1 0 -5.812383 -0.252884 -2.013609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399038 0.000000 3 C 2.390036 1.397603 0.000000 4 C 2.774546 2.439905 1.397931 0.000000 5 C 2.443402 2.856769 2.442413 1.406730 0.000000 6 C 1.392939 2.430224 2.761113 2.390776 1.400172 7 N 4.211291 3.730610 2.430717 1.437736 2.474354 8 O 5.135160 4.852720 3.788437 2.916093 3.388795 9 C 5.106025 4.698733 3.445317 2.474009 3.211448 10 N 6.373839 5.891921 4.554130 3.629466 4.393087 11 C 6.487333 5.928305 4.570013 3.738051 4.601717 12 C 3.821887 4.363717 3.835920 2.553015 1.507533 13 C 2.537177 1.510130 2.533825 3.826361 4.366853 14 C 7.628092 7.162752 5.846314 4.953707 5.622033 15 O 7.589070 6.982181 5.626870 4.879983 5.739676 16 C 5.166254 4.637475 3.357901 2.558646 3.465415 17 O 5.354624 5.157025 4.102220 3.087174 3.448684 18 C 5.401023 4.627392 3.461019 3.232349 4.304985 19 N 5.428757 5.217296 4.368885 3.671795 4.007785 20 C 5.425558 4.911921 4.032446 3.720689 4.416495 21 C 6.434994 6.142608 5.744800 5.652828 6.004249 22 C 5.973164 5.427227 4.819587 4.818901 5.463021 23 C 6.488828 5.695770 5.128691 5.447682 6.305919 24 C 7.351985 6.596140 6.238466 6.677040 7.456151 25 C 7.725818 7.189366 6.969562 7.292778 7.853294 26 C 7.300967 6.981148 6.748743 6.840249 7.198611 27 H 1.087163 2.153955 3.381003 3.861573 3.417820 28 H 3.381501 2.154274 1.086351 2.142559 3.413392 29 H 2.145675 3.407112 3.847599 3.377861 2.144538 30 H 4.508880 4.888147 4.177401 2.830606 2.159369 31 H 4.013191 4.849781 4.592216 3.443896 2.150545 32 H 4.404313 4.843550 4.208024 2.921365 2.151999 33 H 2.730655 2.163845 3.372987 4.556934 4.877566 34 H 3.022567 2.164739 3.109189 4.351711 4.867715 35 H 3.415256 2.165027 2.679192 4.065424 4.876251 36 H 7.515353 7.123651 5.894655 5.013518 5.569533 37 H 8.240437 7.614697 6.260293 5.554991 6.401421 38 H 8.263916 7.912217 6.610662 5.584262 6.087442 39 H 4.900673 3.919544 2.804187 3.013226 4.249396 40 H 6.464041 5.616571 4.415036 4.218944 5.327390 41 H 6.372897 6.292514 5.899359 5.580660 5.706248 42 H 6.487524 5.514949 4.808651 5.229319 6.279217 43 H 7.947425 7.067163 6.737829 7.325863 8.208104 44 H 8.555540 8.031977 7.912447 8.306623 8.843500 45 H 7.864700 7.699028 7.565157 7.592133 7.790853 6 7 8 9 10 6 C 0.000000 7 N 3.724919 0.000000 8 O 4.515905 2.335283 0.000000 9 C 4.500367 1.385076 1.212319 0.000000 10 N 5.746298 2.251053 2.331927 1.414538 0.000000 11 C 5.933123 2.331406 3.463043 2.306822 1.369772 12 C 2.529712 2.951079 3.408164 3.275480 4.228990 13 C 3.820062 4.961559 6.047215 5.908006 7.032224 14 C 6.962030 3.644741 2.914644 2.522377 1.452905 15 O 7.057771 3.506271 4.587706 3.479627 2.317523 16 C 4.691484 1.451372 3.519974 2.344170 2.336436 17 O 4.634264 2.393238 4.302611 3.235318 3.212075 18 C 5.265666 2.561364 4.760064 3.635403 3.604144 19 N 4.901637 3.349693 5.508754 4.447691 4.485682 20 C 5.212715 3.409069 5.719386 4.619598 4.657839 21 C 6.373782 5.730723 8.040986 7.009674 7.115789 22 C 5.989796 4.743101 7.076547 6.011059 6.081316 23 C 6.758480 5.365359 7.645185 6.600905 6.651535 24 C 7.743682 6.715939 8.996214 7.975313 8.045894 25 C 8.037693 7.436307 9.761583 8.741544 8.842469 26 C 7.406862 7.005483 9.329134 8.310903 8.427648 27 H 2.147160 5.298438 6.127661 6.170548 7.454542 28 H 3.846553 2.613525 3.974284 3.533387 4.449859 29 H 1.086614 4.610602 5.193632 5.271814 6.491165 30 H 3.305605 2.827535 3.699479 3.241904 3.868399 31 H 2.622155 4.017802 4.373348 4.350942 5.284990 32 H 3.188587 3.055740 2.722187 2.894913 3.872416 33 H 4.091900 5.780375 6.588214 6.617031 7.830289 34 H 4.288456 5.447047 6.835417 6.544853 7.569031 35 H 4.574331 4.968350 5.949223 5.807770 6.848886 36 H 6.836596 3.890632 2.457778 2.557901 2.060418 37 H 7.712778 4.210860 3.645194 3.216844 2.100318 38 H 7.465047 4.269691 3.674800 3.248837 2.097450 39 H 5.028577 2.659593 4.765647 3.787709 4.031609 40 H 6.339731 3.334297 5.304754 4.144737 3.760938 41 H 6.101222 5.671154 7.897649 6.897198 7.015087 42 H 6.816476 5.020992 7.189348 6.163346 6.176156 43 H 8.466037 7.351009 9.560721 8.566485 8.623568 44 H 8.940686 8.497891 10.816847 9.809391 9.917576 45 H 7.913368 7.820863 10.116575 9.120600 9.254185 11 12 13 14 15 11 C 0.000000 12 C 4.545192 0.000000 13 C 7.005588 5.873839 0.000000 14 C 2.501509 5.281249 8.266010 0.000000 15 O 1.212989 5.617994 7.976994 2.946280 0.000000 16 C 1.544904 3.720875 5.750361 3.754883 2.462759 17 O 2.419089 3.320960 6.394211 4.519261 3.058212 18 C 2.583939 4.895115 5.426480 4.938925 3.034127 19 N 3.507016 4.143060 6.293235 5.819838 3.909693 20 C 3.576830 4.908061 5.749030 6.022776 3.908356 21 C 6.011389 6.507322 6.711409 8.468339 6.176051 22 C 4.964025 6.096895 5.974745 7.431951 5.150996 23 C 5.541587 7.126599 5.917247 7.952058 5.648176 24 C 6.923368 8.320197 6.597933 9.338676 6.968236 25 C 7.698589 8.617239 7.265959 10.170925 7.746790 26 C 7.298723 7.792470 7.314274 9.775889 7.396489 27 H 7.569703 4.676564 2.742965 8.692091 8.662390 28 H 4.389720 4.692791 2.742064 5.684352 5.343738 29 H 6.719668 2.715877 4.681946 7.640699 7.830152 30 H 3.942243 1.092774 6.374098 4.965819 4.893951 31 H 5.579114 1.092839 6.332957 6.274036 6.607130 32 H 4.504044 1.095803 6.327253 4.699298 5.604813 33 H 7.921824 6.352370 1.094240 9.008303 8.941066 34 H 7.354959 6.355062 1.097135 8.875540 8.237494 35 H 6.846144 6.358561 1.093844 8.003433 7.767276 36 H 3.352663 5.213021 8.234950 1.089868 3.977902 37 H 2.818690 6.222781 8.577801 1.093173 2.966719 38 H 2.835926 5.504193 9.094253 1.092639 3.018992 39 H 3.274016 5.135735 4.523711 5.358100 3.853741 40 H 2.573647 5.808018 6.302173 4.906456 2.589100 41 H 5.969488 6.000092 7.052785 8.349908 6.179281 42 H 5.121215 7.162447 5.666769 7.415457 5.225548 43 H 7.528226 9.157087 6.865848 9.867593 7.533708 44 H 8.768831 9.634325 7.977209 11.239597 8.786061 45 H 8.139194 8.292668 8.055780 10.599126 8.232866 16 17 18 19 20 16 C 0.000000 17 O 1.458339 0.000000 18 C 1.530933 2.353337 0.000000 19 N 2.347180 1.400689 2.333757 0.000000 20 C 2.356156 2.200983 1.509294 1.286293 0.000000 21 C 4.815665 4.253480 3.913630 2.866172 2.499028 22 C 3.789446 3.607735 2.645020 2.408193 1.468579 23 C 4.488205 4.683201 3.051546 3.668890 2.492530 24 C 5.872887 5.973377 4.446247 4.835992 3.774155 25 C 6.572511 6.376403 5.291609 5.074336 4.276251 26 C 6.120840 5.637867 5.070327 4.254705 3.772701 27 H 6.227744 6.350219 6.384013 6.316891 6.305954 28 H 3.344573 4.380385 3.169517 4.634598 4.043259 29 H 5.525687 5.257411 6.182840 5.506374 5.983283 30 H 3.168604 2.453764 4.385072 3.340292 4.269751 31 H 4.720973 4.129798 5.813246 4.767233 5.628203 32 H 4.002421 3.842642 5.337041 4.891594 5.600721 33 H 6.691479 7.288819 6.475689 7.231107 6.771242 34 H 6.005352 6.532003 5.452902 6.192720 5.559040 35 H 5.738963 6.601041 5.332078 6.583220 5.901337 36 H 4.362135 5.130113 5.613429 6.470655 6.706221 37 H 4.183581 5.124963 5.107868 6.315309 6.329845 38 H 4.168780 4.625790 5.411051 5.941915 6.313484 39 H 2.195274 3.196612 1.091089 3.138370 2.182192 40 H 2.162906 2.992323 1.095654 2.996318 2.155019 41 H 4.785764 3.922125 4.208101 2.544291 2.699906 42 H 4.207015 4.733349 2.681643 3.992326 2.711088 43 H 6.561462 6.833442 5.067202 5.785660 4.641447 44 H 7.653815 7.454882 6.352680 6.139168 5.362143 45 H 6.957024 6.309506 6.024148 4.909306 4.642546 21 22 23 24 25 21 C 0.000000 22 C 1.407236 0.000000 23 C 2.420693 1.403345 0.000000 24 C 2.792772 2.429835 1.394832 0.000000 25 C 2.419687 2.807679 2.416892 1.394135 0.000000 26 C 1.389806 2.426202 2.787622 2.415284 1.398858 27 H 7.023267 6.693570 7.160679 7.879547 8.156608 28 H 5.885219 4.773144 4.822667 5.946272 6.862016 29 H 6.927886 6.723017 7.591267 8.519562 8.676167 30 H 5.887848 5.515673 6.640288 7.853582 8.111351 31 H 6.908253 6.694153 7.793785 8.901629 9.056474 32 H 7.419610 6.888381 7.845664 9.101495 9.500520 33 H 7.644378 6.994552 6.963969 7.578213 8.176333 34 H 6.141089 5.518231 5.369911 5.866206 6.451817 35 H 7.074978 6.163118 5.922005 6.638291 7.485762 36 H 9.156739 8.129476 8.655215 10.046876 10.882580 37 H 8.790244 7.658160 8.008376 9.366967 10.301055 38 H 8.659021 7.733471 8.370672 9.745787 10.483808 39 H 4.279672 2.953736 3.006885 4.333838 5.318201 40 H 4.332161 3.033261 3.178967 4.516639 5.465779 41 H 1.084433 2.152825 3.399671 3.877165 3.406487 42 H 3.408980 2.162422 1.085599 2.146835 3.395785 43 H 3.878632 3.410293 2.150398 1.085868 2.155377 44 H 3.402626 3.893570 3.401531 2.154851 1.085892 45 H 2.145331 3.407852 3.873558 3.399993 2.157618 26 27 28 29 30 26 C 0.000000 27 H 7.752036 0.000000 28 H 6.830424 4.289557 0.000000 29 H 7.931479 2.459397 4.932890 0.000000 30 H 7.224724 5.407991 4.908179 3.556591 0.000000 31 H 8.134518 4.672175 5.544006 2.351575 1.773786 32 H 8.732631 5.267374 4.959544 3.381517 1.769237 33 H 8.203974 2.557616 3.683007 4.788487 6.985307 34 H 6.575646 3.099354 3.265346 5.094475 6.737115 35 H 7.679562 3.754069 2.458272 5.517007 6.809293 36 H 10.475909 8.540179 5.805678 7.463974 5.106406 37 H 10.037157 9.307930 5.912107 8.471177 5.896311 38 H 9.988718 9.326220 6.535036 8.048752 5.045781 39 H 5.290258 5.843671 2.298393 6.033855 4.841761 40 H 5.384261 7.446424 3.950399 7.256948 5.219026 41 H 2.155679 6.963703 6.200489 6.523989 5.318067 42 H 3.873170 7.224300 4.294265 7.743059 6.730844 43 H 3.401980 8.441010 6.309866 9.291739 8.738230 44 H 2.159039 8.896889 7.792271 9.546005 9.148502 45 H 1.085938 8.229005 7.743532 8.315301 7.715599 31 32 33 34 35 31 H 0.000000 32 H 1.770420 0.000000 33 H 6.687837 6.756464 0.000000 34 H 6.766996 6.946309 1.763558 0.000000 35 H 6.952868 6.691711 1.769412 1.765682 0.000000 36 H 6.157712 4.453235 8.870757 8.953039 7.978199 37 H 7.250478 5.691375 9.357609 9.166019 8.187532 38 H 6.415967 4.935250 9.848404 9.656000 8.906182 39 H 6.049732 5.560674 5.592945 4.564597 4.326504 40 H 6.755918 6.155437 7.368506 6.307780 6.078128 41 H 6.291968 6.952065 7.933151 6.567321 7.515274 42 H 7.938959 7.760428 6.744162 5.244424 5.481418 43 H 9.781279 9.889694 7.825235 6.110020 6.776856 44 H 10.031332 10.537496 8.832608 7.083567 8.200693 45 H 8.512226 9.282235 8.878454 7.283523 8.513880 36 37 38 39 40 36 H 0.000000 37 H 1.788890 0.000000 38 H 1.788196 1.777503 0.000000 39 H 5.896786 5.464385 5.996916 0.000000 40 H 5.717217 4.873268 5.331037 1.779464 0.000000 41 H 9.012092 8.787575 8.440469 4.717050 4.717160 42 H 8.106473 7.362301 7.927917 2.433901 2.645570 43 H 10.569526 9.794865 10.338684 4.810533 5.020552 44 H 11.954398 11.344863 11.555103 6.330923 6.488804 45 H 11.291085 10.917292 10.748132 6.289990 6.367391 41 42 43 44 45 41 H 0.000000 42 H 4.301377 0.000000 43 H 4.963012 2.464630 0.000000 44 H 4.303649 4.291501 2.485685 0.000000 45 H 2.480281 4.959108 4.300751 2.487151 0.000000 Stoichiometry C20H19N3O3 Framework group C1[X(C20H19N3O3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628300 3.933629 0.313898 2 6 0 -0.351527 3.320162 -0.912626 3 6 0 -0.728662 1.982868 -1.063321 4 6 0 -1.339125 1.273194 -0.025097 5 6 0 -1.632603 1.891665 1.203826 6 6 0 -1.260061 3.234504 1.339754 7 7 0 -1.668561 -0.107484 -0.253753 8 8 0 -3.980408 0.126673 -0.486308 9 6 0 -2.974505 -0.544656 -0.401490 10 7 0 -2.933701 -1.957059 -0.467603 11 6 0 -1.655167 -2.436473 -0.359026 12 6 0 -2.348561 1.170932 2.317651 13 6 0 0.338329 4.068807 -2.028029 14 6 0 -4.107263 -2.775899 -0.718973 15 8 0 -1.284842 -3.585586 -0.476252 16 6 0 -0.756943 -1.218219 -0.049546 17 8 0 -0.366610 -1.312801 1.352398 18 6 0 0.576732 -1.211800 -0.801227 19 7 0 1.011989 -1.106177 1.489148 20 6 0 1.561114 -1.030536 0.328420 21 6 0 3.827163 -0.605157 1.292379 22 6 0 3.003692 -0.806239 0.169091 23 6 0 3.583708 -0.792898 -1.108712 24 6 0 4.954063 -0.583314 -1.262850 25 6 0 5.761778 -0.384405 -0.144081 26 6 0 5.192091 -0.397132 1.133455 27 1 0 -0.356440 4.975223 0.465876 28 1 0 -0.571141 1.481996 -2.014359 29 1 0 -1.476245 3.742564 2.275633 30 1 0 -1.866045 0.217910 2.548045 31 1 0 -2.361339 1.781216 3.224120 32 1 0 -3.386719 0.962815 2.035339 33 1 0 0.023704 5.116370 -2.059389 34 1 0 1.427705 4.061444 -1.897983 35 1 0 0.122456 3.623024 -3.003309 36 1 0 -4.964949 -2.106158 -0.779249 37 1 0 -3.993896 -3.325312 -1.657227 38 1 0 -4.247996 -3.492123 0.094094 39 1 0 0.632818 -0.419895 -1.549703 40 1 0 0.728555 -2.178343 -1.294383 41 1 0 3.379659 -0.614339 2.280129 42 1 0 2.967220 -0.951114 -1.988164 43 1 0 5.388309 -0.577120 -2.258090 44 1 0 6.828569 -0.220725 -0.263782 45 1 0 5.816839 -0.242864 2.008185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2713348 0.1644838 0.1228931 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20418 -19.14751 -19.13658 -14.39546 -14.39052 Alpha occ. eigenvalues -- -14.38198 -10.33257 -10.31150 -10.30521 -10.24230 Alpha occ. eigenvalues -- -10.23280 -10.23179 -10.22054 -10.21488 -10.20487 Alpha occ. eigenvalues -- -10.20265 -10.20253 -10.20171 -10.20116 -10.19957 Alpha occ. eigenvalues -- -10.19870 -10.19624 -10.19231 -10.19091 -10.18987 Alpha occ. eigenvalues -- -10.17501 -1.11338 -1.07937 -1.05448 -0.98671 Alpha occ. eigenvalues -- -0.93909 -0.88864 -0.86160 -0.85190 -0.80503 Alpha occ. eigenvalues -- -0.78663 -0.76583 -0.75796 -0.75446 -0.72794 Alpha occ. eigenvalues -- -0.72099 -0.67677 -0.66070 -0.64057 -0.63818 Alpha occ. eigenvalues -- -0.61510 -0.60531 -0.59996 -0.58064 -0.56900 Alpha occ. eigenvalues -- -0.54485 -0.51732 -0.50342 -0.49552 -0.48853 Alpha occ. eigenvalues -- -0.48356 -0.47946 -0.47153 -0.46505 -0.46001 Alpha occ. eigenvalues -- -0.44532 -0.43924 -0.43489 -0.43340 -0.42979 Alpha occ. eigenvalues -- -0.42454 -0.42023 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0.34853 0.36030 0.36047 0.37728 Alpha virt. eigenvalues -- 0.38087 0.39466 0.43384 0.45234 0.46023 Alpha virt. eigenvalues -- 0.47136 0.47862 0.48631 0.48774 0.50262 Alpha virt. eigenvalues -- 0.51297 0.52038 0.52230 0.52451 0.52875 Alpha virt. eigenvalues -- 0.53117 0.54207 0.55431 0.55818 0.55985 Alpha virt. eigenvalues -- 0.56398 0.57592 0.58178 0.58270 0.58568 Alpha virt. eigenvalues -- 0.58715 0.59124 0.60022 0.60427 0.60840 Alpha virt. eigenvalues -- 0.61050 0.61286 0.62121 0.62771 0.63829 Alpha virt. eigenvalues -- 0.64292 0.64989 0.65500 0.66344 0.66879 Alpha virt. eigenvalues -- 0.67821 0.68756 0.70262 0.70453 0.70910 Alpha virt. eigenvalues -- 0.71991 0.72726 0.72965 0.73781 0.74110 Alpha virt. eigenvalues -- 0.75654 0.76119 0.78005 0.78228 0.78927 Alpha virt. eigenvalues -- 0.79467 0.80463 0.80754 0.81011 0.81355 Alpha virt. eigenvalues -- 0.81545 0.82241 0.82525 0.83192 0.83771 Alpha virt. eigenvalues -- 0.84009 0.85009 0.85396 0.86317 0.87210 Alpha virt. eigenvalues -- 0.87305 0.87574 0.88441 0.89479 0.90044 Alpha virt. eigenvalues -- 0.90189 0.90608 0.92066 0.92715 0.93580 Alpha virt. eigenvalues -- 0.95048 0.95146 0.95971 0.96919 0.97604 Alpha virt. eigenvalues -- 0.98988 1.00422 1.01279 1.02281 1.02863 Alpha virt. eigenvalues -- 1.04886 1.05486 1.06166 1.07762 1.07934 Alpha virt. eigenvalues -- 1.09295 1.10359 1.10675 1.12141 1.13613 Alpha virt. eigenvalues -- 1.14398 1.14701 1.16397 1.16921 1.17715 Alpha virt. eigenvalues -- 1.19858 1.20047 1.20735 1.22604 1.24417 Alpha virt. eigenvalues -- 1.25493 1.26862 1.28553 1.29424 1.29791 Alpha virt. eigenvalues -- 1.30422 1.31429 1.32799 1.33791 1.34253 Alpha virt. eigenvalues -- 1.35450 1.36426 1.37777 1.39190 1.39335 Alpha virt. eigenvalues -- 1.40798 1.41015 1.41295 1.42267 1.43914 Alpha virt. eigenvalues -- 1.44424 1.44697 1.46062 1.49564 1.49946 Alpha virt. eigenvalues -- 1.52156 1.54707 1.57551 1.58405 1.61506 Alpha virt. eigenvalues -- 1.62539 1.63796 1.65768 1.67247 1.67759 Alpha virt. eigenvalues -- 1.69156 1.71120 1.71437 1.72161 1.74123 Alpha virt. eigenvalues -- 1.74268 1.76010 1.76515 1.76956 1.77679 Alpha virt. eigenvalues -- 1.77939 1.78665 1.79236 1.80275 1.81519 Alpha virt. eigenvalues -- 1.82209 1.83389 1.84277 1.85504 1.85927 Alpha virt. eigenvalues -- 1.86548 1.87004 1.87824 1.88772 1.89433 Alpha virt. eigenvalues -- 1.90399 1.91213 1.91521 1.91837 1.92799 Alpha virt. eigenvalues -- 1.94540 1.95516 1.95726 1.96400 1.96711 Alpha virt. eigenvalues -- 1.97479 1.98909 1.99159 1.99214 2.00181 Alpha virt. eigenvalues -- 2.00897 2.01699 2.02463 2.03764 2.04009 Alpha virt. eigenvalues -- 2.04228 2.04971 2.05821 2.07496 2.08727 Alpha virt. eigenvalues -- 2.09228 2.09963 2.10060 2.10595 2.11468 Alpha virt. eigenvalues -- 2.12461 2.13147 2.14282 2.14851 2.16268 Alpha virt. eigenvalues -- 2.17013 2.17463 2.19332 2.20311 2.22575 Alpha virt. eigenvalues -- 2.24073 2.26211 2.27762 2.28106 2.28940 Alpha virt. eigenvalues -- 2.29254 2.29759 2.31283 2.32293 2.32802 Alpha virt. eigenvalues -- 2.33657 2.34733 2.36135 2.36569 2.37004 Alpha virt. eigenvalues -- 2.38211 2.39501 2.40111 2.40632 2.42368 Alpha virt. eigenvalues -- 2.43013 2.43939 2.44255 2.44275 2.45236 Alpha virt. eigenvalues -- 2.47397 2.47977 2.48474 2.49633 2.50145 Alpha virt. eigenvalues -- 2.51196 2.51543 2.52485 2.53081 2.55367 Alpha virt. eigenvalues -- 2.56326 2.57133 2.57563 2.58322 2.59014 Alpha virt. eigenvalues -- 2.61045 2.61391 2.63047 2.63964 2.64501 Alpha virt. eigenvalues -- 2.65896 2.66494 2.67186 2.68104 2.68751 Alpha virt. eigenvalues -- 2.69020 2.70214 2.72032 2.73245 2.74029 Alpha virt. eigenvalues -- 2.74827 2.75556 2.77363 2.77803 2.78880 Alpha virt. eigenvalues -- 2.80825 2.81633 2.84542 2.84868 2.85526 Alpha virt. eigenvalues -- 2.86007 2.87328 2.88380 2.89620 2.89857 Alpha virt. eigenvalues -- 2.92548 2.95262 2.96433 2.96869 2.99645 Alpha virt. eigenvalues -- 3.03284 3.04924 3.05690 3.06860 3.08885 Alpha virt. eigenvalues -- 3.11618 3.15926 3.17643 3.17693 3.19424 Alpha virt. eigenvalues -- 3.21719 3.22268 3.23069 3.24696 3.25238 Alpha virt. eigenvalues -- 3.28034 3.30735 3.31828 3.32108 3.39529 Alpha virt. eigenvalues -- 3.40488 3.42105 3.42287 3.43200 3.44756 Alpha virt. eigenvalues -- 3.45307 3.45713 3.46124 3.48799 3.50697 Alpha virt. eigenvalues -- 3.76279 3.86170 3.89050 4.04361 4.07126 Alpha virt. eigenvalues -- 4.10502 4.12356 4.13152 4.15048 4.15157 Alpha virt. eigenvalues -- 4.19104 4.19819 4.24165 4.31709 4.35065 Alpha virt. eigenvalues -- 4.40662 4.41691 4.42637 4.45929 4.49070 Alpha virt. eigenvalues -- 4.50142 4.55802 4.57725 4.63902 4.78196 Alpha virt. eigenvalues -- 4.84419 4.88428 4.97444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911466 0.547370 -0.027375 -0.053010 -0.035122 0.482956 2 C 0.547370 4.690513 0.525023 -0.016248 -0.029498 -0.015062 3 C -0.027375 0.525023 4.995705 0.474804 -0.045286 -0.067753 4 C -0.053010 -0.016248 0.474804 4.792981 0.537441 0.010297 5 C -0.035122 -0.029498 -0.045286 0.537441 4.693499 0.521603 6 C 0.482956 -0.015062 -0.067753 0.010297 0.521603 4.941682 7 N 0.000273 0.005016 -0.062999 0.189299 -0.067197 0.007132 8 O 0.000007 -0.000027 -0.000770 0.012111 0.000494 -0.000102 9 C 0.000014 -0.000088 -0.000796 -0.014918 -0.003623 0.000024 10 N 0.000000 0.000001 -0.000145 0.002818 0.000300 0.000001 11 C 0.000000 0.000002 -0.000133 0.004300 0.000101 0.000001 12 C 0.008001 -0.000127 0.008446 -0.064003 0.363590 -0.063798 13 C -0.061610 0.347716 -0.047603 0.006163 0.000804 0.006103 14 C 0.000000 0.000000 0.000002 -0.000037 -0.000005 0.000000 15 O 0.000000 0.000000 0.000000 -0.000036 0.000000 0.000000 16 C 0.000015 0.000043 -0.003177 -0.026679 0.000609 0.000094 17 O 0.000000 0.000003 -0.000021 0.004062 0.002155 -0.000015 18 C -0.000007 -0.000069 -0.000155 -0.006661 -0.000421 0.000010 19 N 0.000000 0.000001 -0.000191 0.000641 0.000141 -0.000006 20 C 0.000000 -0.000005 -0.000210 0.001096 0.000040 0.000000 21 C 0.000000 0.000000 0.000003 0.000006 0.000002 0.000000 22 C 0.000001 -0.000007 -0.000047 -0.000137 -0.000011 0.000002 23 C 0.000000 -0.000002 -0.000004 -0.000006 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.365140 -0.046206 0.005500 0.000885 0.003953 -0.037622 28 H 0.005937 -0.039015 0.355702 -0.043572 0.004808 0.000324 29 H -0.040245 0.003432 0.001113 0.004702 -0.034338 0.358816 30 H -0.000218 0.000027 -0.000028 -0.005114 -0.024133 0.001940 31 H 0.000120 0.000021 -0.000220 0.004147 -0.027060 -0.004642 32 H -0.000218 0.000039 -0.000061 -0.002633 -0.026270 -0.000662 33 H -0.003451 -0.027573 0.002041 -0.000155 -0.000004 0.000174 34 H -0.001986 -0.026855 -0.001940 -0.000201 0.000029 -0.000119 35 H 0.003198 -0.028514 -0.003567 0.000180 0.000002 -0.000203 36 H 0.000000 0.000000 0.000000 -0.000013 -0.000001 0.000000 37 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 38 H 0.000000 0.000000 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-0.033726 -0.018329 0.000000 -0.000009 0.000000 -0.000004 23 C -0.040273 -0.043041 0.000000 -0.000001 0.000000 0.000000 24 C 0.549374 -0.027983 0.000000 0.000000 0.000000 0.000000 25 C 4.807352 0.536824 0.000000 0.000000 0.000000 0.000000 26 C 0.536824 4.841493 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.637153 -0.000197 -0.005791 0.000002 28 H 0.000000 0.000000 -0.000197 0.640689 0.000022 -0.000003 29 H 0.000000 0.000000 -0.005791 0.000022 0.630285 0.000111 30 H 0.000000 0.000000 0.000002 -0.000003 0.000111 0.550997 31 H 0.000000 0.000000 -0.000012 0.000002 0.006477 -0.024569 32 H 0.000000 0.000000 0.000003 0.000003 0.000324 -0.029549 33 H 0.000000 0.000000 0.003949 0.000033 -0.000002 0.000000 34 H 0.000000 0.000000 0.000758 0.000456 0.000002 0.000000 35 H 0.000000 0.000000 0.000037 0.005238 0.000003 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 39 H -0.000001 0.000000 0.000000 0.003942 0.000000 -0.000003 40 H 0.000000 0.000002 0.000000 0.000044 0.000000 -0.000003 41 H 0.004471 -0.041932 0.000000 0.000000 0.000000 0.000000 42 H 0.004853 0.000283 0.000000 -0.000002 0.000000 0.000000 43 H -0.040457 0.004436 0.000000 0.000000 0.000000 0.000000 44 H 0.370143 -0.041141 0.000000 0.000000 0.000000 0.000000 45 H -0.041442 0.367485 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000120 -0.000218 -0.003451 -0.001986 0.003198 0.000000 2 C 0.000021 0.000039 -0.027573 -0.026855 -0.028514 0.000000 3 C -0.000220 -0.000061 0.002041 -0.001940 -0.003567 0.000000 4 C 0.004147 -0.002633 -0.000155 -0.000201 0.000180 -0.000013 5 C -0.027060 -0.026270 -0.000004 0.000029 0.000002 -0.000001 6 C -0.004642 -0.000662 0.000174 -0.000119 -0.000203 0.000000 7 N 0.000264 -0.002774 0.000001 0.000002 -0.000003 0.000787 8 O 0.000047 0.007549 0.000000 0.000000 0.000000 0.015107 9 C -0.000031 0.003141 0.000000 0.000000 0.000000 0.000536 10 N 0.000001 -0.000130 0.000000 0.000000 0.000000 -0.035803 11 C -0.000001 0.000047 0.000000 0.000000 0.000000 0.004240 12 C 0.366763 0.366191 0.000000 0.000000 0.000000 0.000003 13 C 0.000000 0.000000 0.375240 0.372895 0.373730 0.000000 14 C 0.000000 0.000017 0.000000 0.000000 0.000000 0.381259 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000177 16 C 0.000009 -0.000185 0.000000 0.000000 0.000000 -0.000212 17 O 0.000085 0.000210 0.000000 0.000000 0.000000 0.000001 18 C 0.000000 -0.000009 0.000000 0.000001 -0.000002 0.000004 19 N -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000012 0.000003 0.003949 0.000758 0.000037 0.000000 28 H 0.000002 0.000003 0.000033 0.000456 0.005238 0.000000 29 H 0.006477 0.000324 -0.000002 0.000002 0.000003 0.000000 30 H -0.024569 -0.029549 0.000000 0.000000 0.000000 -0.000001 31 H 0.599518 -0.026435 0.000000 0.000000 0.000000 0.000000 32 H -0.026435 0.569569 0.000000 0.000000 0.000000 -0.000002 33 H 0.000000 0.000000 0.589626 -0.031813 -0.027761 0.000000 34 H 0.000000 0.000000 -0.031813 0.591109 -0.030851 0.000000 35 H 0.000000 0.000000 -0.027761 -0.030851 0.595135 0.000000 36 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.529149 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.026026 38 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.025259 39 H 0.000000 0.000000 0.000001 -0.000008 0.000002 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000086 0.000000 0.000000 -0.000001 3 C 0.000000 0.000000 0.004972 0.000020 0.000000 -0.000017 4 C -0.000002 0.000005 0.000810 0.000087 0.000000 -0.000002 5 C 0.000000 0.000000 0.000016 0.000001 0.000000 0.000000 6 C 0.000000 0.000000 -0.000009 0.000000 0.000000 0.000000 7 N -0.000129 -0.000025 -0.004143 0.004386 0.000000 -0.000001 8 O 0.000152 0.000192 -0.000006 0.000002 0.000000 0.000000 9 C 0.001385 0.001698 0.000281 0.000045 0.000000 0.000000 10 N -0.038869 -0.037506 -0.000175 0.000897 0.000000 0.000000 11 C -0.001839 -0.001933 0.003123 -0.003749 0.000000 -0.000008 12 C 0.000000 0.000000 -0.000002 0.000001 0.000000 0.000000 13 C 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 14 C 0.390414 0.391964 0.000005 -0.000042 0.000000 0.000000 15 O 0.002344 0.001681 0.000197 0.012074 0.000000 0.000000 16 C 0.000137 -0.000304 -0.029476 -0.035823 0.000034 0.000081 17 O -0.000001 0.000008 0.002729 0.004333 -0.000214 0.000000 18 C 0.000018 -0.000007 0.356543 0.362310 0.000352 0.005504 19 N 0.000000 0.000000 0.002477 -0.000500 0.013213 0.000140 20 C 0.000000 0.000000 -0.020402 -0.024902 -0.014021 -0.013477 21 C 0.000000 0.000000 -0.000173 -0.000080 0.370506 0.005651 22 C 0.000000 0.000000 -0.002597 -0.000638 -0.036723 -0.040815 23 C 0.000000 0.000000 0.001629 0.000893 0.005514 0.365233 24 C 0.000000 0.000000 0.000026 -0.000005 0.000302 -0.042085 25 C 0.000000 0.000000 -0.000001 0.000000 0.004471 0.004853 26 C 0.000000 0.000000 0.000000 0.000002 -0.041932 0.000283 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.003942 0.000044 0.000000 -0.000002 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000001 -0.000003 -0.000003 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.000008 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 36 H -0.026026 -0.025259 0.000000 0.000000 0.000000 0.000000 37 H 0.568138 -0.035919 0.000000 0.000004 0.000000 0.000000 38 H -0.035919 0.560877 0.000000 -0.000002 0.000000 0.000000 39 H 0.000000 0.000000 0.565707 -0.026887 -0.000008 0.001152 40 H 0.000004 -0.000002 -0.026887 0.538474 -0.000003 0.000625 41 H 0.000000 0.000000 -0.000008 -0.000003 0.584100 -0.000162 42 H 0.000000 0.000000 0.001152 0.000625 -0.000162 0.633315 43 H 0.000000 0.000000 -0.000001 -0.000001 0.000015 -0.006028 44 H 0.000000 0.000000 0.000000 0.000000 -0.000161 -0.000184 45 H 0.000000 0.000000 0.000000 0.000000 -0.005428 0.000017 43 44 45 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 N 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000001 19 N 0.000001 0.000000 -0.000002 20 C -0.000203 0.000006 -0.000218 21 C 0.000934 0.004655 -0.035003 22 C 0.003444 0.000615 0.003244 23 C -0.036531 0.004915 0.000966 24 C 0.367090 -0.041082 0.004486 25 C -0.040457 0.370143 -0.041442 26 C 0.004436 -0.041141 0.367485 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 39 H -0.000001 0.000000 0.000000 40 H -0.000001 0.000000 0.000000 41 H 0.000015 -0.000161 -0.005428 42 H -0.006028 -0.000184 0.000017 43 H 0.622026 -0.005967 -0.000188 44 H -0.005967 0.622302 -0.005895 45 H -0.000188 -0.005895 0.617456 Mulliken atomic charges: 1 1 C -0.101253 2 C 0.110001 3 C -0.110833 4 C 0.186591 5 C 0.163380 6 C -0.141167 7 N -0.624783 8 O -0.504466 9 C 0.798989 10 N -0.529054 11 C 0.596248 12 C -0.405119 13 C -0.383100 14 C -0.183743 15 O -0.485803 16 C 0.387675 17 O -0.397187 18 C -0.286190 19 N -0.191025 20 C 0.255179 21 C -0.102398 22 C 0.107753 23 C -0.135069 24 C -0.091173 25 C -0.078231 26 C -0.092102 27 H 0.081132 28 H 0.079749 29 H 0.085734 30 H 0.148090 31 H 0.105526 32 H 0.141831 33 H 0.119692 34 H 0.128518 35 H 0.113375 36 H 0.156054 37 H 0.140194 38 H 0.144528 39 H 0.140197 40 H 0.168438 41 H 0.120147 42 H 0.085928 43 H 0.091428 44 H 0.091795 45 H 0.094524 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020121 2 C 0.110001 3 C -0.031085 4 C 0.186591 5 C 0.163380 6 C -0.055433 7 N -0.624783 8 O -0.504466 9 C 0.798989 10 N -0.529054 11 C 0.596248 12 C -0.009672 13 C -0.021514 14 C 0.257033 15 O -0.485803 16 C 0.387675 17 O -0.397187 18 C 0.022445 19 N -0.191025 20 C 0.255179 21 C 0.017749 22 C 0.107753 23 C -0.049141 24 C 0.000255 25 C 0.013564 26 C 0.002422 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 9149.9628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3722 Y= 1.9166 Z= -2.2578 Tot= 3.7946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.7355 YY= -151.7398 ZZ= -142.2722 XY= 9.1085 XZ= -4.2021 YZ= 4.4522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8470 YY= -7.1573 ZZ= 2.3103 XY= 9.1085 XZ= -4.2021 YZ= 4.4522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 70.7185 YYY= 64.3188 ZZZ= -8.1433 XYY= -32.2550 XXY= -58.8751 XXZ= 8.1449 XZZ= -2.3868 YZZ= 2.2876 YYZ= -0.5414 XYZ= -9.6946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6520.9094 YYYY= -3925.0794 ZZZZ= -1255.4023 XXXY= 295.6132 XXXZ= 10.7920 YYYX= 84.8963 YYYZ= -8.9931 ZZZX= 0.3928 ZZZY= 29.5626 XXYY= -1817.9922 XXZZ= -1290.8211 YYZZ= -836.9229 XXYZ= 51.9172 YYXZ= -13.1367 ZZXY= 4.2527 N-N= 2.322940414809D+03 E-N=-7.351068365127D+03 KE= 1.152698228681D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C20H19N3O3\SCAN-USER-1\04-F eb-2013\0\\# b3lyp/6-31g(d,p) opt freq\\Freq Optimisation for Literatu re Compound 1.\\0,1\C,0.6228956795,3.9346253843,-0.3090675186\C,0.3451 571723,3.3207695688,0.9170440279\C,0.7243086545,1.9841256944,1.0684444 65\C,1.337669043,1.2754193411,0.0312678524\C,1.632109255,1.8943077312, -1.1972151785\C,1.2575164363,3.236505247,-1.3338423267\N,1.6690688343, -0.1046841162,0.2605550287\O,3.9801319511,0.1334028067,0.4968736193\C, 2.9755076232,-0.5396342538,0.4104559027\N,2.9369871774,-1.9521002702,0 .476597683\C,1.6594463609,-2.4336858444,0.3659621959\C,2.3511064416,1. 1747164848,-2.3098191925\C,-0.3477882278,4.0683168977,2.0312667467\C,4 .1115216548,-2.7689356744,0.7299408909\O,1.2908759949,-3.5834164796,0. 4826601151\C,0.7596675911,-1.2169739958,0.0549325724\O,0.3717882108,-1 .3123075193,-1.3476412262\C,-0.5752435318,-1.2127652645,0.8044317557\N ,-1.0069335222,-1.1080267875,-1.4866587382\C,-1.5580830283,-1.03324083 61,-0.3268351575\C,-3.8232692884,-0.611762204,-1.2945263523\C,-3.00129 69324,-0.8113772878,-0.1698804585\C,-3.5834234905,-0.7989359301,1.1069 717009\C,-4.9543811682,-0.5916621809,1.2588548971\C,-5.7606018894,-0.3 941939084,0.1387539236\C,-5.1888059662,-0.4060385393,-1.1378480757\H,0 .3495213914,4.9757480554,-0.4615597601\H,0.5660817003,1.4830490539,2.0 192572567\H,1.4743695034,3.7448697723,-2.2694006749\H,1.8705825407,0.2 208635347,-2.5409381677\H,2.3643330914,1.7849622328,-3.216307702\H,3.3 891525073,0.9683754908,-2.0257965938\H,-0.0349894051,5.1164134323,2.06 3071278\H,-1.4369361088,4.0591014002,1.8994406849\H,-0.1327557867,3.62 29634042,3.0069288826\H,4.9679727492,-2.0977390155,0.7915735353\H,3.99 75514328,-3.3184796717,1.6680452782\H,4.2547965373,-3.4849719931,-0.08 28467723\H,-0.6338939681,-0.4209079779,1.5527616506\H,-0.7262360288,-2 .1795317613,1.2974039895\H,-3.3741363062,-0.6202500448,-2.2815430115\H ,-2.9681069218,-0.9560512854,1.9874408532\H,-5.3902635898,-0.586140073 9,2.2533828315\H,-6.8278623878,-0.2323123268,0.2566989809\H,-5.8123829 862,-0.2528842899,-2.0136086919\\Version=EM64L-G09RevC.01\State=1-A\HF =-1163.5292776\RMSD=3.560e-09\RMSF=6.510e-06\Dipole=-0.9360366,0.75251 31,0.8867288\Quadrupole=3.6367115,-5.3446302,1.7079187,-6.7515637,-3.1 149909,-3.3260017\PG=C01 [X(C20H19N3O3)]\\@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 5 hours 54 minutes 36.0 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 4 20:29:22 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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: chk.chk -------------------------------------------- Freq Optimisation for Literature Compound 1. -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6228956795,3.9346253843,-0.3090675186 C,0,0.3451571723,3.3207695688,0.9170440279 C,0,0.7243086545,1.9841256944,1.068444465 C,0,1.337669043,1.2754193411,0.0312678524 C,0,1.632109255,1.8943077312,-1.1972151785 C,0,1.2575164363,3.236505247,-1.3338423267 N,0,1.6690688343,-0.1046841162,0.2605550287 O,0,3.9801319511,0.1334028067,0.4968736193 C,0,2.9755076232,-0.5396342538,0.4104559027 N,0,2.9369871774,-1.9521002702,0.476597683 C,0,1.6594463609,-2.4336858444,0.3659621959 C,0,2.3511064416,1.1747164848,-2.3098191925 C,0,-0.3477882278,4.0683168977,2.0312667467 C,0,4.1115216548,-2.7689356744,0.7299408909 O,0,1.2908759949,-3.5834164796,0.4826601151 C,0,0.7596675911,-1.2169739958,0.0549325724 O,0,0.3717882108,-1.3123075193,-1.3476412262 C,0,-0.5752435318,-1.2127652645,0.8044317557 N,0,-1.0069335222,-1.1080267875,-1.4866587382 C,0,-1.5580830283,-1.0332408361,-0.3268351575 C,0,-3.8232692884,-0.611762204,-1.2945263523 C,0,-3.0012969324,-0.8113772878,-0.1698804585 C,0,-3.5834234905,-0.7989359301,1.1069717009 C,0,-4.9543811682,-0.5916621809,1.2588548971 C,0,-5.7606018894,-0.3941939084,0.1387539236 C,0,-5.1888059662,-0.4060385393,-1.1378480757 H,0,0.3495213914,4.9757480554,-0.4615597601 H,0,0.5660817003,1.4830490539,2.0192572567 H,0,1.4743695034,3.7448697723,-2.2694006749 H,0,1.8705825407,0.2208635347,-2.5409381677 H,0,2.3643330914,1.7849622328,-3.216307702 H,0,3.3891525073,0.9683754908,-2.0257965938 H,0,-0.0349894051,5.1164134323,2.063071278 H,0,-1.4369361088,4.0591014002,1.8994406849 H,0,-0.1327557867,3.6229634042,3.0069288826 H,0,4.9679727492,-2.0977390155,0.7915735353 H,0,3.9975514328,-3.3184796717,1.6680452782 H,0,4.2547965373,-3.4849719931,-0.0828467723 H,0,-0.6338939681,-0.4209079779,1.5527616506 H,0,-0.7262360288,-2.1795317613,1.2974039895 H,0,-3.3741363062,-0.6202500448,-2.2815430115 H,0,-2.9681069218,-0.9560512854,1.9874408532 H,0,-5.3902635898,-0.5861400739,2.2533828315 H,0,-6.8278623878,-0.2323123268,0.2566989809 H,0,-5.8123829862,-0.2528842899,-2.0136086919 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3976 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3979 calculate D2E/DX2 analytically ! ! R7 R(3,28) 1.0864 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4067 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4377 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4002 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.5075 calculate D2E/DX2 analytically ! ! R12 R(6,29) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3851 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.4514 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.2123 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4145 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3698 calculate D2E/DX2 analytically ! ! R18 R(10,14) 1.4529 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.213 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.5449 calculate D2E/DX2 analytically ! ! R21 R(12,30) 1.0928 calculate D2E/DX2 analytically ! ! R22 R(12,31) 1.0928 calculate D2E/DX2 analytically ! ! R23 R(12,32) 1.0958 calculate D2E/DX2 analytically ! ! R24 R(13,33) 1.0942 calculate D2E/DX2 analytically ! ! R25 R(13,34) 1.0971 calculate D2E/DX2 analytically ! ! R26 R(13,35) 1.0938 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0899 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0932 calculate D2E/DX2 analytically ! ! R29 R(14,38) 1.0926 calculate D2E/DX2 analytically ! ! R30 R(16,17) 1.4583 calculate D2E/DX2 analytically ! ! R31 R(16,18) 1.5309 calculate D2E/DX2 analytically ! ! R32 R(17,19) 1.4007 calculate D2E/DX2 analytically ! ! R33 R(18,20) 1.5093 calculate D2E/DX2 analytically ! ! R34 R(18,39) 1.0911 calculate D2E/DX2 analytically ! ! R35 R(18,40) 1.0957 calculate D2E/DX2 analytically ! ! R36 R(19,20) 1.2863 calculate D2E/DX2 analytically ! ! R37 R(20,22) 1.4686 calculate D2E/DX2 analytically ! ! R38 R(21,22) 1.4072 calculate D2E/DX2 analytically ! ! R39 R(21,26) 1.3898 calculate D2E/DX2 analytically ! ! R40 R(21,41) 1.0844 calculate D2E/DX2 analytically ! ! R41 R(22,23) 1.4033 calculate D2E/DX2 analytically ! ! R42 R(23,24) 1.3948 calculate D2E/DX2 analytically ! ! R43 R(23,42) 1.0856 calculate D2E/DX2 analytically ! ! R44 R(24,25) 1.3941 calculate D2E/DX2 analytically ! ! R45 R(24,43) 1.0859 calculate D2E/DX2 analytically ! ! R46 R(25,26) 1.3989 calculate D2E/DX2 analytically ! ! R47 R(25,44) 1.0859 calculate D2E/DX2 analytically ! ! R48 R(26,45) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.0175 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 119.551 calculate D2E/DX2 analytically ! ! A3 A(6,1,27) 119.4281 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.4332 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.3676 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 121.1973 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5682 calculate D2E/DX2 analytically ! ! A8 A(2,3,28) 119.764 calculate D2E/DX2 analytically ! ! A9 A(4,3,28) 118.6487 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.1127 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 117.9992 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 120.8864 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 116.8046 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 122.2992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.8737 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.0415 calculate D2E/DX2 analytically ! ! A17 A(1,6,29) 119.3319 calculate D2E/DX2 analytically ! ! A18 A(5,6,29) 118.6263 calculate D2E/DX2 analytically ! ! A19 A(4,7,9) 122.4194 calculate D2E/DX2 analytically ! ! A20 A(4,7,16) 124.6547 calculate D2E/DX2 analytically ! ! A21 A(9,7,16) 111.4494 calculate D2E/DX2 analytically ! ! A22 A(7,9,8) 127.9527 calculate D2E/DX2 analytically ! ! A23 A(7,9,10) 107.0341 calculate D2E/DX2 analytically ! ! A24 A(8,9,10) 125.0006 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 111.8814 calculate D2E/DX2 analytically ! ! A26 A(9,10,14) 123.1973 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 124.7777 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 127.5077 calculate D2E/DX2 analytically ! ! A29 A(10,11,16) 106.4136 calculate D2E/DX2 analytically ! ! A30 A(15,11,16) 126.0784 calculate D2E/DX2 analytically ! ! A31 A(5,12,30) 111.2856 calculate D2E/DX2 analytically ! ! A32 A(5,12,31) 110.5736 calculate D2E/DX2 analytically ! ! A33 A(5,12,32) 110.5111 calculate D2E/DX2 analytically ! ! A34 A(30,12,31) 108.5 calculate D2E/DX2 analytically ! ! A35 A(30,12,32) 107.8789 calculate D2E/DX2 analytically ! ! A36 A(31,12,32) 107.9795 calculate D2E/DX2 analytically ! ! A37 A(2,13,33) 111.372 calculate D2E/DX2 analytically ! ! A38 A(2,13,34) 111.2668 calculate D2E/DX2 analytically ! ! A39 A(2,13,35) 111.4915 calculate D2E/DX2 analytically ! ! A40 A(33,13,34) 107.1765 calculate D2E/DX2 analytically ! ! A41 A(33,13,35) 107.9301 calculate D2E/DX2 analytically ! ! A42 A(34,13,35) 107.3919 calculate D2E/DX2 analytically ! ! A43 A(10,14,36) 107.3911 calculate D2E/DX2 analytically ! ! A44 A(10,14,37) 110.3638 calculate D2E/DX2 analytically ! ! A45 A(10,14,38) 110.165 calculate D2E/DX2 analytically ! ! A46 A(36,14,37) 110.0592 calculate D2E/DX2 analytically ! ! A47 A(36,14,38) 110.0358 calculate D2E/DX2 analytically ! ! A48 A(37,14,38) 108.8196 calculate D2E/DX2 analytically ! ! A49 A(7,16,11) 102.129 calculate D2E/DX2 analytically ! ! A50 A(7,16,17) 110.6715 calculate D2E/DX2 analytically ! ! A51 A(7,16,18) 118.3519 calculate D2E/DX2 analytically ! ! A52 A(11,16,17) 107.2806 calculate D2E/DX2 analytically ! ! A53 A(11,16,18) 114.2957 calculate D2E/DX2 analytically ! ! A54 A(17,16,18) 103.8341 calculate D2E/DX2 analytically ! ! A55 A(16,17,19) 110.3481 calculate D2E/DX2 analytically ! ! A56 A(16,18,20) 101.6066 calculate D2E/DX2 analytically ! ! A57 A(16,18,39) 112.6215 calculate D2E/DX2 analytically ! ! A58 A(16,18,40) 109.7559 calculate D2E/DX2 analytically ! ! A59 A(20,18,39) 113.1253 calculate D2E/DX2 analytically ! ! A60 A(20,18,40) 110.6375 calculate D2E/DX2 analytically ! ! A61 A(39,18,40) 108.9279 calculate D2E/DX2 analytically ! ! A62 A(17,19,20) 109.9224 calculate D2E/DX2 analytically ! ! A63 A(18,20,19) 112.9484 calculate D2E/DX2 analytically ! ! A64 A(18,20,22) 125.2965 calculate D2E/DX2 analytically ! ! A65 A(19,20,22) 121.751 calculate D2E/DX2 analytically ! ! A66 A(22,21,26) 120.3185 calculate D2E/DX2 analytically ! ! A67 A(22,21,41) 118.9712 calculate D2E/DX2 analytically ! ! A68 A(26,21,41) 120.7103 calculate D2E/DX2 analytically ! ! A69 A(20,22,21) 120.6659 calculate D2E/DX2 analytically ! ! A70 A(20,22,23) 120.413 calculate D2E/DX2 analytically ! ! A71 A(21,22,23) 118.9208 calculate D2E/DX2 analytically ! ! A72 A(22,23,24) 120.5377 calculate D2E/DX2 analytically ! ! A73 A(22,23,42) 120.102 calculate D2E/DX2 analytically ! ! A74 A(24,23,42) 119.3596 calculate D2E/DX2 analytically ! ! A75 A(23,24,25) 120.1296 calculate D2E/DX2 analytically ! ! A76 A(23,24,43) 119.6717 calculate D2E/DX2 analytically ! ! A77 A(25,24,43) 120.1986 calculate D2E/DX2 analytically ! ! A78 A(24,25,26) 119.7118 calculate D2E/DX2 analytically ! ! A79 A(24,25,44) 120.1471 calculate D2E/DX2 analytically ! ! A80 A(26,25,44) 120.1411 calculate D2E/DX2 analytically ! ! A81 A(21,26,25) 120.3815 calculate D2E/DX2 analytically ! ! A82 A(21,26,45) 119.6146 calculate D2E/DX2 analytically ! ! A83 A(25,26,45) 120.0039 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2279 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.7331 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) -179.5442 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,13) 0.9506 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7622 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,29) -179.0204 calculate D2E/DX2 analytically ! ! D7 D(27,1,6,5) -179.9206 calculate D2E/DX2 analytically ! ! D8 D(27,1,6,29) 0.2968 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.0391 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,28) 177.3505 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 178.467 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,28) -3.1434 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,33) -36.2492 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,34) 83.2631 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,35) -156.8713 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,33) 144.2642 calculate D2E/DX2 analytically ! ! D17 D(3,2,13,34) -96.2235 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,35) 23.6421 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.8171 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) -178.6571 calculate D2E/DX2 analytically ! ! D21 D(28,3,4,5) -176.5899 calculate D2E/DX2 analytically ! ! D22 D(28,3,4,7) 2.9359 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.239 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 177.0469 calculate D2E/DX2 analytically ! ! D25 D(7,4,5,6) 179.2489 calculate D2E/DX2 analytically ! ! D26 D(7,4,5,12) -2.4652 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,9) -108.8711 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,16) 86.1926 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,9) 70.6558 calculate D2E/DX2 analytically ! ! D30 D(5,4,7,16) -94.2805 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.023 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,29) 179.761 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -178.335 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,29) 1.4491 calculate D2E/DX2 analytically ! ! D35 D(4,5,12,30) 51.9599 calculate D2E/DX2 analytically ! ! D36 D(4,5,12,31) 172.6216 calculate D2E/DX2 analytically ! ! D37 D(4,5,12,32) -67.8772 calculate D2E/DX2 analytically ! ! D38 D(6,5,12,30) -129.8227 calculate D2E/DX2 analytically ! ! D39 D(6,5,12,31) -9.161 calculate D2E/DX2 analytically ! ! D40 D(6,5,12,32) 110.3403 calculate D2E/DX2 analytically ! ! D41 D(4,7,9,8) 7.2892 calculate D2E/DX2 analytically ! ! D42 D(4,7,9,10) -173.9635 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,8) 174.0101 calculate D2E/DX2 analytically ! ! D44 D(16,7,9,10) -7.2427 calculate D2E/DX2 analytically ! ! D45 D(4,7,16,11) 176.6701 calculate D2E/DX2 analytically ! ! D46 D(4,7,16,17) 62.7272 calculate D2E/DX2 analytically ! ! D47 D(4,7,16,18) -56.8763 calculate D2E/DX2 analytically ! ! D48 D(9,7,16,11) 10.3038 calculate D2E/DX2 analytically ! ! D49 D(9,7,16,17) -103.6391 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,18) 136.7574 calculate D2E/DX2 analytically ! ! D51 D(7,9,10,11) 0.401 calculate D2E/DX2 analytically ! ! D52 D(7,9,10,14) -175.428 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,11) 179.1951 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,14) 3.3661 calculate D2E/DX2 analytically ! ! D55 D(9,10,11,15) -174.1713 calculate D2E/DX2 analytically ! ! D56 D(9,10,11,16) 5.9934 calculate D2E/DX2 analytically ! ! D57 D(14,10,11,15) 1.5792 calculate D2E/DX2 analytically ! ! D58 D(14,10,11,16) -178.2561 calculate D2E/DX2 analytically ! ! D59 D(9,10,14,36) -3.119 calculate D2E/DX2 analytically ! ! D60 D(9,10,14,37) 116.857 calculate D2E/DX2 analytically ! ! D61 D(9,10,14,38) -122.9527 calculate D2E/DX2 analytically ! ! D62 D(11,10,14,36) -178.4056 calculate D2E/DX2 analytically ! ! D63 D(11,10,14,37) -58.4295 calculate D2E/DX2 analytically ! ! D64 D(11,10,14,38) 61.7608 calculate D2E/DX2 analytically ! ! D65 D(10,11,16,7) -9.6196 calculate D2E/DX2 analytically ! ! D66 D(10,11,16,17) 106.8035 calculate D2E/DX2 analytically ! ! D67 D(10,11,16,18) -138.6656 calculate D2E/DX2 analytically ! ! D68 D(15,11,16,7) 170.542 calculate D2E/DX2 analytically ! ! D69 D(15,11,16,17) -73.0349 calculate D2E/DX2 analytically ! ! D70 D(15,11,16,18) 41.496 calculate D2E/DX2 analytically ! ! D71 D(7,16,17,19) -116.8564 calculate D2E/DX2 analytically ! ! D72 D(11,16,17,19) 132.4995 calculate D2E/DX2 analytically ! ! D73 D(18,16,17,19) 11.142 calculate D2E/DX2 analytically ! ! D74 D(7,16,18,20) 112.329 calculate D2E/DX2 analytically ! ! D75 D(7,16,18,39) -8.9995 calculate D2E/DX2 analytically ! ! D76 D(7,16,18,40) -130.5365 calculate D2E/DX2 analytically ! ! D77 D(11,16,18,20) -127.3032 calculate D2E/DX2 analytically ! ! D78 D(11,16,18,39) 111.3683 calculate D2E/DX2 analytically ! ! D79 D(11,16,18,40) -10.1688 calculate D2E/DX2 analytically ! ! D80 D(17,16,18,20) -10.7635 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,39) -132.092 calculate D2E/DX2 analytically ! ! D82 D(17,16,18,40) 106.371 calculate D2E/DX2 analytically ! ! D83 D(16,17,19,20) -6.6691 calculate D2E/DX2 analytically ! ! D84 D(16,18,20,19) 7.8119 calculate D2E/DX2 analytically ! ! D85 D(16,18,20,22) -172.92 calculate D2E/DX2 analytically ! ! D86 D(39,18,20,19) 128.7888 calculate D2E/DX2 analytically ! ! D87 D(39,18,20,22) -51.9431 calculate D2E/DX2 analytically ! ! D88 D(40,18,20,19) -108.681 calculate D2E/DX2 analytically ! ! D89 D(40,18,20,22) 70.5872 calculate D2E/DX2 analytically ! ! D90 D(17,19,20,18) -1.1445 calculate D2E/DX2 analytically ! ! D91 D(17,19,20,22) 179.558 calculate D2E/DX2 analytically ! ! D92 D(18,20,22,21) 177.878 calculate D2E/DX2 analytically ! ! D93 D(18,20,22,23) -2.3004 calculate D2E/DX2 analytically ! ! D94 D(19,20,22,21) -2.9145 calculate D2E/DX2 analytically ! ! D95 D(19,20,22,23) 176.907 calculate D2E/DX2 analytically ! ! D96 D(26,21,22,20) 179.8256 calculate D2E/DX2 analytically ! ! D97 D(26,21,22,23) 0.0014 calculate D2E/DX2 analytically ! ! D98 D(41,21,22,20) -0.235 calculate D2E/DX2 analytically ! ! D99 D(41,21,22,23) 179.9408 calculate D2E/DX2 analytically ! ! D100 D(22,21,26,25) 0.0462 calculate D2E/DX2 analytically ! ! D101 D(22,21,26,45) 179.9811 calculate D2E/DX2 analytically ! ! D102 D(41,21,26,25) -179.8921 calculate D2E/DX2 analytically ! ! D103 D(41,21,26,45) 0.0427 calculate D2E/DX2 analytically ! ! D104 D(20,22,23,24) -179.8447 calculate D2E/DX2 analytically ! ! D105 D(20,22,23,42) -0.1427 calculate D2E/DX2 analytically ! ! D106 D(21,22,23,24) -0.02 calculate D2E/DX2 analytically ! ! D107 D(21,22,23,42) 179.682 calculate D2E/DX2 analytically ! ! D108 D(22,23,24,25) -0.0089 calculate D2E/DX2 analytically ! ! D109 D(22,23,24,43) 179.9164 calculate D2E/DX2 analytically ! ! D110 D(42,23,24,25) -179.7131 calculate D2E/DX2 analytically ! ! D111 D(42,23,24,43) 0.2122 calculate D2E/DX2 analytically ! ! D112 D(23,24,25,26) 0.0563 calculate D2E/DX2 analytically ! ! D113 D(23,24,25,44) -179.9696 calculate D2E/DX2 analytically ! ! D114 D(43,24,25,26) -179.8685 calculate D2E/DX2 analytically ! ! D115 D(43,24,25,44) 0.1055 calculate D2E/DX2 analytically ! ! D116 D(24,25,26,21) -0.0751 calculate D2E/DX2 analytically ! ! D117 D(24,25,26,45) 179.9903 calculate D2E/DX2 analytically ! ! D118 D(44,25,26,21) 179.9508 calculate D2E/DX2 analytically ! ! D119 D(44,25,26,45) 0.0162 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622896 3.934625 -0.309068 2 6 0 0.345157 3.320770 0.917044 3 6 0 0.724309 1.984126 1.068444 4 6 0 1.337669 1.275419 0.031268 5 6 0 1.632109 1.894308 -1.197215 6 6 0 1.257516 3.236505 -1.333842 7 7 0 1.669069 -0.104684 0.260555 8 8 0 3.980132 0.133403 0.496874 9 6 0 2.975508 -0.539634 0.410456 10 7 0 2.936987 -1.952100 0.476598 11 6 0 1.659446 -2.433686 0.365962 12 6 0 2.351106 1.174716 -2.309819 13 6 0 -0.347788 4.068317 2.031267 14 6 0 4.111522 -2.768936 0.729941 15 8 0 1.290876 -3.583416 0.482660 16 6 0 0.759668 -1.216974 0.054933 17 8 0 0.371788 -1.312308 -1.347641 18 6 0 -0.575244 -1.212765 0.804432 19 7 0 -1.006934 -1.108027 -1.486659 20 6 0 -1.558083 -1.033241 -0.326835 21 6 0 -3.823269 -0.611762 -1.294526 22 6 0 -3.001297 -0.811377 -0.169880 23 6 0 -3.583423 -0.798936 1.106972 24 6 0 -4.954381 -0.591662 1.258855 25 6 0 -5.760602 -0.394194 0.138754 26 6 0 -5.188806 -0.406039 -1.137848 27 1 0 0.349521 4.975748 -0.461560 28 1 0 0.566082 1.483049 2.019257 29 1 0 1.474370 3.744870 -2.269401 30 1 0 1.870583 0.220864 -2.540938 31 1 0 2.364333 1.784962 -3.216308 32 1 0 3.389153 0.968375 -2.025797 33 1 0 -0.034989 5.116413 2.063071 34 1 0 -1.436936 4.059101 1.899441 35 1 0 -0.132756 3.622963 3.006929 36 1 0 4.967973 -2.097739 0.791574 37 1 0 3.997551 -3.318480 1.668045 38 1 0 4.254797 -3.484972 -0.082847 39 1 0 -0.633894 -0.420908 1.552762 40 1 0 -0.726236 -2.179532 1.297404 41 1 0 -3.374136 -0.620250 -2.281543 42 1 0 -2.968107 -0.956051 1.987441 43 1 0 -5.390264 -0.586140 2.253383 44 1 0 -6.827862 -0.232312 0.256699 45 1 0 -5.812383 -0.252884 -2.013609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399038 0.000000 3 C 2.390036 1.397603 0.000000 4 C 2.774546 2.439905 1.397931 0.000000 5 C 2.443402 2.856769 2.442413 1.406730 0.000000 6 C 1.392939 2.430224 2.761113 2.390776 1.400172 7 N 4.211291 3.730610 2.430717 1.437736 2.474354 8 O 5.135160 4.852720 3.788437 2.916093 3.388795 9 C 5.106025 4.698733 3.445317 2.474009 3.211448 10 N 6.373839 5.891921 4.554130 3.629466 4.393087 11 C 6.487333 5.928305 4.570013 3.738051 4.601717 12 C 3.821887 4.363717 3.835920 2.553015 1.507533 13 C 2.537177 1.510130 2.533825 3.826361 4.366853 14 C 7.628092 7.162752 5.846314 4.953707 5.622033 15 O 7.589070 6.982181 5.626870 4.879983 5.739676 16 C 5.166254 4.637475 3.357901 2.558646 3.465415 17 O 5.354624 5.157025 4.102220 3.087174 3.448684 18 C 5.401023 4.627392 3.461019 3.232349 4.304985 19 N 5.428757 5.217296 4.368885 3.671795 4.007785 20 C 5.425558 4.911921 4.032446 3.720689 4.416495 21 C 6.434994 6.142608 5.744800 5.652828 6.004249 22 C 5.973164 5.427227 4.819587 4.818901 5.463021 23 C 6.488828 5.695770 5.128691 5.447682 6.305919 24 C 7.351985 6.596140 6.238466 6.677040 7.456151 25 C 7.725818 7.189366 6.969562 7.292778 7.853294 26 C 7.300967 6.981148 6.748743 6.840249 7.198611 27 H 1.087163 2.153955 3.381003 3.861573 3.417820 28 H 3.381501 2.154274 1.086351 2.142559 3.413392 29 H 2.145675 3.407112 3.847599 3.377861 2.144538 30 H 4.508880 4.888147 4.177401 2.830606 2.159369 31 H 4.013191 4.849781 4.592216 3.443896 2.150545 32 H 4.404313 4.843550 4.208024 2.921365 2.151999 33 H 2.730655 2.163845 3.372987 4.556934 4.877566 34 H 3.022567 2.164739 3.109189 4.351711 4.867715 35 H 3.415256 2.165027 2.679192 4.065424 4.876251 36 H 7.515353 7.123651 5.894655 5.013518 5.569533 37 H 8.240437 7.614697 6.260293 5.554991 6.401421 38 H 8.263916 7.912217 6.610662 5.584262 6.087442 39 H 4.900673 3.919544 2.804187 3.013226 4.249396 40 H 6.464041 5.616571 4.415036 4.218944 5.327390 41 H 6.372897 6.292514 5.899359 5.580660 5.706248 42 H 6.487524 5.514949 4.808651 5.229319 6.279217 43 H 7.947425 7.067163 6.737829 7.325863 8.208104 44 H 8.555540 8.031977 7.912447 8.306623 8.843500 45 H 7.864700 7.699028 7.565157 7.592133 7.790853 6 7 8 9 10 6 C 0.000000 7 N 3.724919 0.000000 8 O 4.515905 2.335283 0.000000 9 C 4.500367 1.385076 1.212319 0.000000 10 N 5.746298 2.251053 2.331927 1.414538 0.000000 11 C 5.933123 2.331406 3.463043 2.306822 1.369772 12 C 2.529712 2.951079 3.408164 3.275480 4.228990 13 C 3.820062 4.961559 6.047215 5.908006 7.032224 14 C 6.962030 3.644741 2.914644 2.522377 1.452905 15 O 7.057771 3.506271 4.587706 3.479627 2.317523 16 C 4.691484 1.451372 3.519974 2.344170 2.336436 17 O 4.634264 2.393238 4.302611 3.235318 3.212075 18 C 5.265666 2.561364 4.760064 3.635403 3.604144 19 N 4.901637 3.349693 5.508754 4.447691 4.485682 20 C 5.212715 3.409069 5.719386 4.619598 4.657839 21 C 6.373782 5.730723 8.040986 7.009674 7.115789 22 C 5.989796 4.743101 7.076547 6.011059 6.081316 23 C 6.758480 5.365359 7.645185 6.600905 6.651535 24 C 7.743682 6.715939 8.996214 7.975313 8.045894 25 C 8.037693 7.436307 9.761583 8.741544 8.842469 26 C 7.406862 7.005483 9.329134 8.310903 8.427648 27 H 2.147160 5.298438 6.127661 6.170548 7.454542 28 H 3.846553 2.613525 3.974284 3.533387 4.449859 29 H 1.086614 4.610602 5.193632 5.271814 6.491165 30 H 3.305605 2.827535 3.699479 3.241904 3.868399 31 H 2.622155 4.017802 4.373348 4.350942 5.284990 32 H 3.188587 3.055740 2.722187 2.894913 3.872416 33 H 4.091900 5.780375 6.588214 6.617031 7.830289 34 H 4.288456 5.447047 6.835417 6.544853 7.569031 35 H 4.574331 4.968350 5.949223 5.807770 6.848886 36 H 6.836596 3.890632 2.457778 2.557901 2.060418 37 H 7.712778 4.210860 3.645194 3.216844 2.100318 38 H 7.465047 4.269691 3.674800 3.248837 2.097450 39 H 5.028577 2.659593 4.765647 3.787709 4.031609 40 H 6.339731 3.334297 5.304754 4.144737 3.760938 41 H 6.101222 5.671154 7.897649 6.897198 7.015087 42 H 6.816476 5.020992 7.189348 6.163346 6.176156 43 H 8.466037 7.351009 9.560721 8.566485 8.623568 44 H 8.940686 8.497891 10.816847 9.809391 9.917576 45 H 7.913368 7.820863 10.116575 9.120600 9.254185 11 12 13 14 15 11 C 0.000000 12 C 4.545192 0.000000 13 C 7.005588 5.873839 0.000000 14 C 2.501509 5.281249 8.266010 0.000000 15 O 1.212989 5.617994 7.976994 2.946280 0.000000 16 C 1.544904 3.720875 5.750361 3.754883 2.462759 17 O 2.419089 3.320960 6.394211 4.519261 3.058212 18 C 2.583939 4.895115 5.426480 4.938925 3.034127 19 N 3.507016 4.143060 6.293235 5.819838 3.909693 20 C 3.576830 4.908061 5.749030 6.022776 3.908356 21 C 6.011389 6.507322 6.711409 8.468339 6.176051 22 C 4.964025 6.096895 5.974745 7.431951 5.150996 23 C 5.541587 7.126599 5.917247 7.952058 5.648176 24 C 6.923368 8.320197 6.597933 9.338676 6.968236 25 C 7.698589 8.617239 7.265959 10.170925 7.746790 26 C 7.298723 7.792470 7.314274 9.775889 7.396489 27 H 7.569703 4.676564 2.742965 8.692091 8.662390 28 H 4.389720 4.692791 2.742064 5.684352 5.343738 29 H 6.719668 2.715877 4.681946 7.640699 7.830152 30 H 3.942243 1.092774 6.374098 4.965819 4.893951 31 H 5.579114 1.092839 6.332957 6.274036 6.607130 32 H 4.504044 1.095803 6.327253 4.699298 5.604813 33 H 7.921824 6.352370 1.094240 9.008303 8.941066 34 H 7.354959 6.355062 1.097135 8.875540 8.237494 35 H 6.846144 6.358561 1.093844 8.003433 7.767276 36 H 3.352663 5.213021 8.234950 1.089868 3.977902 37 H 2.818690 6.222781 8.577801 1.093173 2.966719 38 H 2.835926 5.504193 9.094253 1.092639 3.018992 39 H 3.274016 5.135735 4.523711 5.358100 3.853741 40 H 2.573647 5.808018 6.302173 4.906456 2.589100 41 H 5.969488 6.000092 7.052785 8.349908 6.179281 42 H 5.121215 7.162447 5.666769 7.415457 5.225548 43 H 7.528226 9.157087 6.865848 9.867593 7.533708 44 H 8.768831 9.634325 7.977209 11.239597 8.786061 45 H 8.139194 8.292668 8.055780 10.599126 8.232866 16 17 18 19 20 16 C 0.000000 17 O 1.458339 0.000000 18 C 1.530933 2.353337 0.000000 19 N 2.347180 1.400689 2.333757 0.000000 20 C 2.356156 2.200983 1.509294 1.286293 0.000000 21 C 4.815665 4.253480 3.913630 2.866172 2.499028 22 C 3.789446 3.607735 2.645020 2.408193 1.468579 23 C 4.488205 4.683201 3.051546 3.668890 2.492530 24 C 5.872887 5.973377 4.446247 4.835992 3.774155 25 C 6.572511 6.376403 5.291609 5.074336 4.276251 26 C 6.120840 5.637867 5.070327 4.254705 3.772701 27 H 6.227744 6.350219 6.384013 6.316891 6.305954 28 H 3.344573 4.380385 3.169517 4.634598 4.043259 29 H 5.525687 5.257411 6.182840 5.506374 5.983283 30 H 3.168604 2.453764 4.385072 3.340292 4.269751 31 H 4.720973 4.129798 5.813246 4.767233 5.628203 32 H 4.002421 3.842642 5.337041 4.891594 5.600721 33 H 6.691479 7.288819 6.475689 7.231107 6.771242 34 H 6.005352 6.532003 5.452902 6.192720 5.559040 35 H 5.738963 6.601041 5.332078 6.583220 5.901337 36 H 4.362135 5.130113 5.613429 6.470655 6.706221 37 H 4.183581 5.124963 5.107868 6.315309 6.329845 38 H 4.168780 4.625790 5.411051 5.941915 6.313484 39 H 2.195274 3.196612 1.091089 3.138370 2.182192 40 H 2.162906 2.992323 1.095654 2.996318 2.155019 41 H 4.785764 3.922125 4.208101 2.544291 2.699906 42 H 4.207015 4.733349 2.681643 3.992326 2.711088 43 H 6.561462 6.833442 5.067202 5.785660 4.641447 44 H 7.653815 7.454882 6.352680 6.139168 5.362143 45 H 6.957024 6.309506 6.024148 4.909306 4.642546 21 22 23 24 25 21 C 0.000000 22 C 1.407236 0.000000 23 C 2.420693 1.403345 0.000000 24 C 2.792772 2.429835 1.394832 0.000000 25 C 2.419687 2.807679 2.416892 1.394135 0.000000 26 C 1.389806 2.426202 2.787622 2.415284 1.398858 27 H 7.023267 6.693570 7.160679 7.879547 8.156608 28 H 5.885219 4.773144 4.822667 5.946272 6.862016 29 H 6.927886 6.723017 7.591267 8.519562 8.676167 30 H 5.887848 5.515673 6.640288 7.853582 8.111351 31 H 6.908253 6.694153 7.793785 8.901629 9.056474 32 H 7.419610 6.888381 7.845664 9.101495 9.500520 33 H 7.644378 6.994552 6.963969 7.578213 8.176333 34 H 6.141089 5.518231 5.369911 5.866206 6.451817 35 H 7.074978 6.163118 5.922005 6.638291 7.485762 36 H 9.156739 8.129476 8.655215 10.046876 10.882580 37 H 8.790244 7.658160 8.008376 9.366967 10.301055 38 H 8.659021 7.733471 8.370672 9.745787 10.483808 39 H 4.279672 2.953736 3.006885 4.333838 5.318201 40 H 4.332161 3.033261 3.178967 4.516639 5.465779 41 H 1.084433 2.152825 3.399671 3.877165 3.406487 42 H 3.408980 2.162422 1.085599 2.146835 3.395785 43 H 3.878632 3.410293 2.150398 1.085868 2.155377 44 H 3.402626 3.893570 3.401531 2.154851 1.085892 45 H 2.145331 3.407852 3.873558 3.399993 2.157618 26 27 28 29 30 26 C 0.000000 27 H 7.752036 0.000000 28 H 6.830424 4.289557 0.000000 29 H 7.931479 2.459397 4.932890 0.000000 30 H 7.224724 5.407991 4.908179 3.556591 0.000000 31 H 8.134518 4.672175 5.544006 2.351575 1.773786 32 H 8.732631 5.267374 4.959544 3.381517 1.769237 33 H 8.203974 2.557616 3.683007 4.788487 6.985307 34 H 6.575646 3.099354 3.265346 5.094475 6.737115 35 H 7.679562 3.754069 2.458272 5.517007 6.809293 36 H 10.475909 8.540179 5.805678 7.463974 5.106406 37 H 10.037157 9.307930 5.912107 8.471177 5.896311 38 H 9.988718 9.326220 6.535036 8.048752 5.045781 39 H 5.290258 5.843671 2.298393 6.033855 4.841761 40 H 5.384261 7.446424 3.950399 7.256948 5.219026 41 H 2.155679 6.963703 6.200489 6.523989 5.318067 42 H 3.873170 7.224300 4.294265 7.743059 6.730844 43 H 3.401980 8.441010 6.309866 9.291739 8.738230 44 H 2.159039 8.896889 7.792271 9.546005 9.148502 45 H 1.085938 8.229005 7.743532 8.315301 7.715599 31 32 33 34 35 31 H 0.000000 32 H 1.770420 0.000000 33 H 6.687837 6.756464 0.000000 34 H 6.766996 6.946309 1.763558 0.000000 35 H 6.952868 6.691711 1.769412 1.765682 0.000000 36 H 6.157712 4.453235 8.870757 8.953039 7.978199 37 H 7.250478 5.691375 9.357609 9.166019 8.187532 38 H 6.415967 4.935250 9.848404 9.656000 8.906182 39 H 6.049732 5.560674 5.592945 4.564597 4.326504 40 H 6.755918 6.155437 7.368506 6.307780 6.078128 41 H 6.291968 6.952065 7.933151 6.567321 7.515274 42 H 7.938959 7.760428 6.744162 5.244424 5.481418 43 H 9.781279 9.889694 7.825235 6.110020 6.776856 44 H 10.031332 10.537496 8.832608 7.083567 8.200693 45 H 8.512226 9.282235 8.878454 7.283523 8.513880 36 37 38 39 40 36 H 0.000000 37 H 1.788890 0.000000 38 H 1.788196 1.777503 0.000000 39 H 5.896786 5.464385 5.996916 0.000000 40 H 5.717217 4.873268 5.331037 1.779464 0.000000 41 H 9.012092 8.787575 8.440469 4.717050 4.717160 42 H 8.106473 7.362301 7.927917 2.433901 2.645570 43 H 10.569526 9.794865 10.338684 4.810533 5.020552 44 H 11.954398 11.344863 11.555103 6.330923 6.488804 45 H 11.291085 10.917292 10.748132 6.289990 6.367391 41 42 43 44 45 41 H 0.000000 42 H 4.301377 0.000000 43 H 4.963012 2.464630 0.000000 44 H 4.303649 4.291501 2.485685 0.000000 45 H 2.480281 4.959108 4.300751 2.487151 0.000000 Stoichiometry C20H19N3O3 Framework group C1[X(C20H19N3O3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628300 3.933629 0.313898 2 6 0 -0.351527 3.320162 -0.912626 3 6 0 -0.728662 1.982868 -1.063321 4 6 0 -1.339125 1.273194 -0.025097 5 6 0 -1.632603 1.891665 1.203826 6 6 0 -1.260061 3.234504 1.339754 7 7 0 -1.668561 -0.107484 -0.253753 8 8 0 -3.980408 0.126673 -0.486308 9 6 0 -2.974505 -0.544656 -0.401490 10 7 0 -2.933701 -1.957059 -0.467603 11 6 0 -1.655167 -2.436473 -0.359026 12 6 0 -2.348561 1.170932 2.317651 13 6 0 0.338329 4.068807 -2.028029 14 6 0 -4.107263 -2.775899 -0.718973 15 8 0 -1.284842 -3.585586 -0.476252 16 6 0 -0.756943 -1.218219 -0.049546 17 8 0 -0.366610 -1.312801 1.352398 18 6 0 0.576732 -1.211800 -0.801227 19 7 0 1.011989 -1.106177 1.489148 20 6 0 1.561114 -1.030536 0.328420 21 6 0 3.827163 -0.605157 1.292379 22 6 0 3.003692 -0.806239 0.169091 23 6 0 3.583708 -0.792898 -1.108712 24 6 0 4.954063 -0.583314 -1.262850 25 6 0 5.761778 -0.384405 -0.144081 26 6 0 5.192091 -0.397132 1.133455 27 1 0 -0.356440 4.975223 0.465876 28 1 0 -0.571141 1.481996 -2.014359 29 1 0 -1.476245 3.742564 2.275633 30 1 0 -1.866045 0.217910 2.548045 31 1 0 -2.361339 1.781216 3.224120 32 1 0 -3.386719 0.962815 2.035339 33 1 0 0.023704 5.116370 -2.059389 34 1 0 1.427705 4.061444 -1.897983 35 1 0 0.122456 3.623024 -3.003309 36 1 0 -4.964949 -2.106158 -0.779249 37 1 0 -3.993896 -3.325312 -1.657227 38 1 0 -4.247996 -3.492123 0.094094 39 1 0 0.632818 -0.419895 -1.549703 40 1 0 0.728555 -2.178343 -1.294383 41 1 0 3.379659 -0.614339 2.280129 42 1 0 2.967220 -0.951114 -1.988164 43 1 0 5.388309 -0.577120 -2.258090 44 1 0 6.828569 -0.220725 -0.263782 45 1 0 5.816839 -0.242864 2.008185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2713348 0.1644838 0.1228931 Standard basis: 6-31G(d,p) (6D, 7F) There are 485 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 485 basis functions, 861 primitive gaussians, 485 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2322.9404148093 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 485 RedAO= T NBF= 485 NBsUse= 485 1.00D-06 NBFU= 485 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1163.52927755 A.U. after 1 cycles Convg = 0.1990D-08 -V/T = 2.0094 Range of M.O.s used for correlation: 1 485 NBasis= 485 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 485 NOA= 92 NOB= 92 NVA= 393 NVB= 393 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 46 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=5. 135 vectors produced by pass 0 Test12= 3.62D-14 1.00D-09 XBig12= 3.04D+02 1.00D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.62D-14 1.00D-09 XBig12= 6.79D+01 1.95D+00. 135 vectors produced by pass 2 Test12= 3.62D-14 1.00D-09 XBig12= 4.88D-01 7.04D-02. 135 vectors produced by pass 3 Test12= 3.62D-14 1.00D-09 XBig12= 2.29D-03 3.67D-03. 135 vectors produced by pass 4 Test12= 3.62D-14 1.00D-09 XBig12= 5.14D-06 1.34D-04. 106 vectors produced by pass 5 Test12= 3.62D-14 1.00D-09 XBig12= 6.24D-09 4.87D-06. 22 vectors produced by pass 6 Test12= 3.62D-14 1.00D-09 XBig12= 5.61D-12 2.40D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.00D-09 XBig12= 5.64D-15 7.74D-09. Inverted reduced A of dimension 806 with in-core refinement. Isotropic polarizability for W= 0.000000 233.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20418 -19.14751 -19.13658 -14.39546 -14.39052 Alpha occ. eigenvalues -- -14.38199 -10.33257 -10.31150 -10.30521 -10.24230 Alpha occ. eigenvalues -- -10.23280 -10.23179 -10.22054 -10.21488 -10.20487 Alpha occ. eigenvalues -- -10.20265 -10.20253 -10.20171 -10.20116 -10.19957 Alpha occ. eigenvalues -- -10.19870 -10.19624 -10.19231 -10.19091 -10.18987 Alpha occ. eigenvalues -- -10.17501 -1.11338 -1.07937 -1.05448 -0.98671 Alpha occ. eigenvalues -- -0.93909 -0.88864 -0.86160 -0.85190 -0.80503 Alpha occ. eigenvalues -- -0.78663 -0.76583 -0.75796 -0.75446 -0.72794 Alpha occ. eigenvalues -- -0.72099 -0.67677 -0.66070 -0.64057 -0.63818 Alpha occ. eigenvalues -- -0.61510 -0.60531 -0.59996 -0.58064 -0.56900 Alpha occ. eigenvalues -- -0.54485 -0.51732 -0.50342 -0.49552 -0.48853 Alpha occ. eigenvalues -- -0.48356 -0.47946 -0.47153 -0.46505 -0.46002 Alpha occ. eigenvalues -- -0.44532 -0.43924 -0.43489 -0.43341 -0.42979 Alpha occ. eigenvalues -- -0.42454 -0.42023 -0.41455 -0.41285 -0.40950 Alpha occ. eigenvalues -- -0.40249 -0.40072 -0.39821 -0.38837 -0.38070 Alpha occ. eigenvalues -- -0.37599 -0.37059 -0.35482 -0.35348 -0.35041 Alpha occ. eigenvalues -- -0.34763 -0.34529 -0.31336 -0.30549 -0.28766 Alpha occ. eigenvalues -- -0.28253 -0.27215 -0.26875 -0.26151 -0.25300 Alpha occ. eigenvalues -- -0.23915 -0.23003 Alpha virt. eigenvalues -- -0.04956 -0.02876 -0.01286 -0.01050 -0.00323 Alpha virt. eigenvalues -- 0.03606 0.05552 0.07907 0.08496 0.10338 Alpha virt. eigenvalues -- 0.10943 0.11146 0.11603 0.11902 0.12716 Alpha virt. eigenvalues -- 0.13173 0.13852 0.14745 0.14862 0.15178 Alpha virt. eigenvalues -- 0.15459 0.16331 0.16478 0.16843 0.17357 Alpha virt. eigenvalues -- 0.17562 0.18072 0.18420 0.19111 0.19606 Alpha virt. eigenvalues -- 0.20484 0.21644 0.22841 0.23502 0.24584 Alpha virt. eigenvalues -- 0.24744 0.25491 0.25740 0.28280 0.29159 Alpha virt. eigenvalues -- 0.29541 0.30062 0.31047 0.32014 0.32556 Alpha virt. eigenvalues -- 0.33497 0.34853 0.36030 0.36047 0.37728 Alpha virt. eigenvalues -- 0.38087 0.39466 0.43384 0.45234 0.46023 Alpha virt. eigenvalues -- 0.47136 0.47862 0.48631 0.48774 0.50262 Alpha virt. eigenvalues -- 0.51297 0.52038 0.52230 0.52451 0.52875 Alpha virt. eigenvalues -- 0.53117 0.54207 0.55431 0.55818 0.55985 Alpha virt. eigenvalues -- 0.56398 0.57592 0.58178 0.58270 0.58568 Alpha virt. eigenvalues -- 0.58715 0.59124 0.60022 0.60427 0.60840 Alpha virt. eigenvalues -- 0.61050 0.61286 0.62121 0.62771 0.63829 Alpha virt. eigenvalues -- 0.64292 0.64989 0.65500 0.66344 0.66879 Alpha virt. eigenvalues -- 0.67821 0.68756 0.70262 0.70453 0.70910 Alpha virt. eigenvalues -- 0.71991 0.72726 0.72965 0.73781 0.74110 Alpha virt. eigenvalues -- 0.75654 0.76119 0.78005 0.78228 0.78927 Alpha virt. eigenvalues -- 0.79467 0.80463 0.80754 0.81011 0.81355 Alpha virt. eigenvalues -- 0.81545 0.82241 0.82525 0.83192 0.83771 Alpha virt. eigenvalues -- 0.84009 0.85009 0.85396 0.86317 0.87210 Alpha virt. eigenvalues -- 0.87305 0.87574 0.88441 0.89479 0.90044 Alpha virt. eigenvalues -- 0.90189 0.90608 0.92066 0.92715 0.93580 Alpha virt. eigenvalues -- 0.95048 0.95146 0.95971 0.96919 0.97604 Alpha virt. eigenvalues -- 0.98988 1.00422 1.01279 1.02281 1.02863 Alpha virt. eigenvalues -- 1.04886 1.05486 1.06166 1.07762 1.07934 Alpha virt. eigenvalues -- 1.09295 1.10359 1.10675 1.12141 1.13613 Alpha virt. eigenvalues -- 1.14398 1.14701 1.16397 1.16921 1.17715 Alpha virt. eigenvalues -- 1.19858 1.20047 1.20735 1.22604 1.24417 Alpha virt. eigenvalues -- 1.25493 1.26862 1.28553 1.29424 1.29791 Alpha virt. eigenvalues -- 1.30422 1.31429 1.32799 1.33791 1.34253 Alpha virt. eigenvalues -- 1.35450 1.36426 1.37777 1.39190 1.39335 Alpha virt. eigenvalues -- 1.40798 1.41015 1.41295 1.42267 1.43914 Alpha virt. eigenvalues -- 1.44424 1.44697 1.46062 1.49564 1.49946 Alpha virt. eigenvalues -- 1.52156 1.54707 1.57551 1.58405 1.61506 Alpha virt. eigenvalues -- 1.62539 1.63796 1.65768 1.67247 1.67759 Alpha virt. eigenvalues -- 1.69156 1.71120 1.71437 1.72161 1.74123 Alpha virt. eigenvalues -- 1.74268 1.76010 1.76515 1.76956 1.77679 Alpha virt. eigenvalues -- 1.77939 1.78665 1.79236 1.80275 1.81519 Alpha virt. eigenvalues -- 1.82209 1.83389 1.84277 1.85504 1.85927 Alpha virt. eigenvalues -- 1.86548 1.87004 1.87824 1.88772 1.89433 Alpha virt. eigenvalues -- 1.90399 1.91213 1.91521 1.91837 1.92799 Alpha virt. eigenvalues -- 1.94540 1.95516 1.95726 1.96400 1.96711 Alpha virt. eigenvalues -- 1.97479 1.98909 1.99159 1.99214 2.00181 Alpha virt. eigenvalues -- 2.00897 2.01699 2.02463 2.03764 2.04009 Alpha virt. eigenvalues -- 2.04228 2.04971 2.05821 2.07496 2.08727 Alpha virt. eigenvalues -- 2.09228 2.09963 2.10060 2.10595 2.11468 Alpha virt. eigenvalues -- 2.12461 2.13147 2.14282 2.14851 2.16268 Alpha virt. eigenvalues -- 2.17013 2.17463 2.19332 2.20311 2.22575 Alpha virt. eigenvalues -- 2.24073 2.26211 2.27762 2.28106 2.28940 Alpha virt. eigenvalues -- 2.29254 2.29759 2.31283 2.32293 2.32802 Alpha virt. eigenvalues -- 2.33657 2.34733 2.36135 2.36569 2.37004 Alpha virt. eigenvalues -- 2.38211 2.39501 2.40111 2.40632 2.42368 Alpha virt. eigenvalues -- 2.43013 2.43939 2.44255 2.44275 2.45236 Alpha virt. eigenvalues -- 2.47397 2.47977 2.48474 2.49633 2.50145 Alpha virt. eigenvalues -- 2.51196 2.51543 2.52485 2.53081 2.55367 Alpha virt. eigenvalues -- 2.56326 2.57133 2.57563 2.58322 2.59014 Alpha virt. eigenvalues -- 2.61045 2.61391 2.63047 2.63964 2.64501 Alpha virt. eigenvalues -- 2.65896 2.66494 2.67186 2.68104 2.68751 Alpha virt. eigenvalues -- 2.69020 2.70214 2.72032 2.73245 2.74029 Alpha virt. eigenvalues -- 2.74827 2.75556 2.77363 2.77803 2.78880 Alpha virt. eigenvalues -- 2.80825 2.81633 2.84542 2.84868 2.85526 Alpha virt. eigenvalues -- 2.86007 2.87328 2.88380 2.89620 2.89857 Alpha virt. eigenvalues -- 2.92548 2.95262 2.96433 2.96869 2.99645 Alpha virt. eigenvalues -- 3.03284 3.04924 3.05690 3.06860 3.08885 Alpha virt. eigenvalues -- 3.11618 3.15926 3.17643 3.17693 3.19424 Alpha virt. eigenvalues -- 3.21719 3.22268 3.23069 3.24696 3.25238 Alpha virt. eigenvalues -- 3.28034 3.30735 3.31828 3.32108 3.39529 Alpha virt. eigenvalues -- 3.40488 3.42105 3.42287 3.43200 3.44756 Alpha virt. eigenvalues -- 3.45307 3.45713 3.46124 3.48799 3.50697 Alpha virt. eigenvalues -- 3.76279 3.86170 3.89050 4.04361 4.07126 Alpha virt. eigenvalues -- 4.10502 4.12356 4.13152 4.15048 4.15157 Alpha virt. eigenvalues -- 4.19104 4.19819 4.24165 4.31709 4.35065 Alpha virt. eigenvalues -- 4.40662 4.41691 4.42637 4.45929 4.49070 Alpha virt. eigenvalues -- 4.50142 4.55802 4.57725 4.63902 4.78196 Alpha virt. eigenvalues -- 4.84419 4.88428 4.97444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911465 0.547370 -0.027375 -0.053010 -0.035122 0.482956 2 C 0.547370 4.690513 0.525023 -0.016248 -0.029498 -0.015062 3 C -0.027375 0.525023 4.995705 0.474804 -0.045286 -0.067753 4 C -0.053010 -0.016248 0.474804 4.792982 0.537441 0.010297 5 C -0.035122 -0.029498 -0.045286 0.537441 4.693499 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0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 N 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000001 19 N 0.000001 0.000000 -0.000002 20 C -0.000203 0.000006 -0.000218 21 C 0.000934 0.004655 -0.035003 22 C 0.003444 0.000615 0.003244 23 C -0.036531 0.004915 0.000966 24 C 0.367090 -0.041082 0.004486 25 C -0.040457 0.370143 -0.041442 26 C 0.004436 -0.041141 0.367485 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 39 H -0.000001 0.000000 0.000000 40 H -0.000001 0.000000 0.000000 41 H 0.000015 -0.000161 -0.005428 42 H -0.006028 -0.000184 0.000017 43 H 0.622026 -0.005967 -0.000188 44 H -0.005967 0.622302 -0.005895 45 H -0.000188 -0.005895 0.617456 Mulliken atomic charges: 1 1 C -0.101252 2 C 0.110001 3 C -0.110833 4 C 0.186591 5 C 0.163380 6 C -0.141167 7 N -0.624783 8 O -0.504466 9 C 0.798989 10 N -0.529054 11 C 0.596249 12 C -0.405119 13 C -0.383100 14 C -0.183743 15 O -0.485804 16 C 0.387675 17 O -0.397187 18 C -0.286190 19 N -0.191025 20 C 0.255178 21 C -0.102399 22 C 0.107753 23 C -0.135069 24 C -0.091173 25 C -0.078230 26 C -0.092102 27 H 0.081131 28 H 0.079749 29 H 0.085734 30 H 0.148090 31 H 0.105526 32 H 0.141831 33 H 0.119692 34 H 0.128518 35 H 0.113375 36 H 0.156054 37 H 0.140194 38 H 0.144528 39 H 0.140197 40 H 0.168438 41 H 0.120147 42 H 0.085928 43 H 0.091428 44 H 0.091795 45 H 0.094524 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020121 2 C 0.110001 3 C -0.031085 4 C 0.186591 5 C 0.163380 6 C -0.055433 7 N -0.624783 8 O -0.504466 9 C 0.798989 10 N -0.529054 11 C 0.596249 12 C -0.009672 13 C -0.021514 14 C 0.257033 15 O -0.485804 16 C 0.387675 17 O -0.397187 18 C 0.022445 19 N -0.191025 20 C 0.255178 21 C 0.017749 22 C 0.107753 23 C -0.049140 24 C 0.000255 25 C 0.013564 26 C 0.002422 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.017985 2 C 0.046620 3 C -0.101304 4 C 0.268729 5 C 0.025058 6 C -0.032188 7 N -0.869772 8 O -0.828648 9 C 1.431422 10 N -0.938483 11 C 1.031312 12 C 0.024044 13 C 0.084196 14 C 0.343846 15 O -0.751848 16 C 0.539761 17 O -0.722089 18 C -0.107011 19 N 0.132487 20 C 0.287492 21 C -0.065084 22 C 0.033703 23 C -0.046334 24 C -0.020572 25 C -0.028473 26 C -0.002696 27 H 0.012417 28 H 0.026868 29 H 0.009370 30 H 0.035641 31 H -0.012192 32 H 0.004274 33 H -0.020727 34 H -0.034257 35 H -0.013922 36 H 0.057840 37 H -0.019595 38 H -0.016320 39 H 0.054148 40 H 0.049920 41 H 0.066715 42 H 0.032511 43 H 0.016431 44 H 0.018968 45 H 0.015727 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005568 2 C 0.046620 3 C -0.074436 4 C 0.268729 5 C 0.025058 6 C -0.022818 7 N -0.869772 8 O -0.828648 9 C 1.431422 10 N -0.938483 11 C 1.031312 12 C 0.051768 13 C 0.015290 14 C 0.365771 15 O -0.751848 16 C 0.539761 17 O -0.722089 18 C -0.002943 19 N 0.132487 20 C 0.287492 21 C 0.001631 22 C 0.033703 23 C -0.013823 24 C -0.004142 25 C -0.009504 26 C 0.013031 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9149.9628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3722 Y= 1.9166 Z= -2.2579 Tot= 3.7946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.7355 YY= -151.7398 ZZ= -142.2722 XY= 9.1085 XZ= -4.2021 YZ= 4.4522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8470 YY= -7.1573 ZZ= 2.3103 XY= 9.1085 XZ= -4.2021 YZ= 4.4522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 70.7186 YYY= 64.3190 ZZZ= -8.1433 XYY= -32.2550 XXY= -58.8751 XXZ= 8.1449 XZZ= -2.3869 YZZ= 2.2876 YYZ= -0.5414 XYZ= -9.6946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6520.9076 YYYY= -3925.0794 ZZZZ= -1255.4022 XXXY= 295.6131 XXXZ= 10.7918 YYYX= 84.8961 YYYZ= -8.9931 ZZZX= 0.3928 ZZZY= 29.5627 XXYY= -1817.9921 XXZZ= -1290.8211 YYZZ= -836.9229 XXYZ= 51.9172 YYXZ= -13.1367 ZZXY= 4.2527 N-N= 2.322940414809D+03 E-N=-7.351068374819D+03 KE= 1.152698231014D+03 Exact polarizability: 285.109 26.607 210.138 -20.199 5.394 203.906 Approx polarizability: 403.828 32.366 314.327 -49.435 9.546 370.068 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7179 -0.0005 -0.0001 0.0004 2.0524 2.7908 Low frequencies --- 16.8959 24.5781 34.5851 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 -- 16.8224 24.4772 34.5299 Red. masses -- 5.0113 4.5407 3.8475 Frc consts -- 0.0008 0.0016 0.0027 IR Inten -- 0.0525 0.2676 0.1342 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.04 0.08 -0.02 -0.08 0.03 -0.02 0.00 2 6 0.14 -0.07 0.04 -0.02 -0.03 -0.09 0.07 -0.03 0.02 3 6 0.09 -0.06 0.02 -0.05 -0.03 -0.05 0.05 -0.03 0.01 4 6 0.04 -0.04 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 5 6 0.04 -0.04 0.00 0.12 0.00 0.02 -0.04 0.00 -0.03 6 6 0.09 -0.06 0.02 0.15 0.00 -0.02 -0.03 0.00 -0.02 7 7 0.00 -0.03 -0.01 0.00 -0.01 0.04 -0.01 -0.01 -0.01 8 8 0.01 0.03 -0.02 -0.01 0.02 0.10 0.00 -0.01 -0.05 9 6 -0.01 0.00 -0.01 -0.01 0.01 0.05 0.00 -0.01 -0.02 10 7 -0.04 0.00 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.02 11 6 -0.06 -0.03 0.01 -0.02 0.00 -0.06 -0.01 -0.01 0.05 12 6 0.00 -0.02 -0.01 0.19 0.02 0.07 -0.09 0.02 -0.05 13 6 0.20 -0.09 0.06 -0.11 -0.05 -0.16 0.15 -0.06 0.04 14 6 -0.07 0.03 -0.01 -0.04 0.03 -0.02 0.00 -0.02 0.03 15 8 -0.09 -0.04 0.02 -0.03 0.00 -0.13 -0.01 -0.02 0.09 16 6 -0.03 -0.06 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 0.02 17 8 -0.02 -0.05 0.00 -0.02 -0.10 -0.01 0.00 0.03 0.02 18 6 -0.03 -0.09 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.01 19 7 -0.03 0.00 -0.01 -0.02 -0.09 0.01 0.00 0.04 0.01 20 6 -0.03 -0.01 -0.01 -0.02 -0.03 0.01 -0.01 0.02 0.01 21 6 -0.07 0.20 -0.03 -0.03 -0.07 0.06 0.04 -0.18 -0.01 22 6 -0.04 0.05 -0.02 -0.02 0.01 0.04 -0.01 0.02 -0.01 23 6 -0.04 -0.02 -0.01 -0.02 0.14 0.04 -0.05 0.22 -0.03 24 6 -0.05 0.05 -0.02 -0.02 0.18 0.06 -0.06 0.23 -0.04 25 6 -0.07 0.19 -0.03 -0.03 0.10 0.08 -0.02 0.04 -0.04 26 6 -0.08 0.27 -0.03 -0.03 -0.03 0.08 0.03 -0.16 -0.02 27 1 0.18 -0.09 0.06 0.11 -0.02 -0.10 0.04 -0.02 0.00 28 1 0.09 -0.06 0.02 -0.13 -0.04 -0.06 0.08 -0.04 0.02 29 1 0.10 -0.06 0.02 0.23 0.01 -0.01 -0.06 0.01 -0.04 30 1 -0.03 -0.04 -0.01 0.19 0.02 0.06 -0.11 0.02 -0.03 31 1 0.00 -0.03 -0.01 0.24 0.03 0.06 -0.12 0.03 -0.05 32 1 0.00 0.01 -0.03 0.17 0.02 0.13 -0.09 0.03 -0.08 33 1 0.26 -0.07 0.08 -0.05 -0.03 -0.10 0.19 -0.05 0.03 34 1 0.19 -0.17 0.07 -0.09 -0.11 -0.28 0.14 -0.10 0.09 35 1 0.18 -0.06 0.05 -0.24 -0.02 -0.14 0.17 -0.05 0.03 36 1 -0.05 0.06 -0.02 -0.04 0.03 0.09 0.01 -0.02 -0.05 37 1 -0.07 0.02 0.00 -0.09 0.11 -0.07 0.03 -0.09 0.07 38 1 -0.09 0.04 0.00 0.01 -0.04 -0.07 -0.04 0.04 0.07 39 1 -0.03 -0.14 -0.06 -0.01 0.03 0.03 -0.02 -0.04 -0.01 40 1 -0.02 -0.12 0.07 0.00 0.02 -0.03 0.00 -0.03 0.04 41 1 -0.07 0.26 -0.03 -0.03 -0.17 0.05 0.07 -0.34 0.01 42 1 -0.02 -0.13 0.00 -0.01 0.20 0.02 -0.09 0.37 -0.03 43 1 -0.04 -0.01 -0.02 -0.02 0.28 0.07 -0.10 0.39 -0.06 44 1 -0.08 0.24 -0.03 -0.03 0.13 0.10 -0.02 0.05 -0.05 45 1 -0.09 0.38 -0.04 -0.04 -0.09 0.10 0.07 -0.32 -0.02 4 5 6 A A A Frequencies -- 46.4361 52.0269 61.4486 Red. masses -- 1.0251 2.2950 1.4290 Frc consts -- 0.0013 0.0037 0.0032 IR Inten -- 0.3808 0.2812 0.1393 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 2 6 0.01 0.00 0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 3 6 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 0.01 0.00 0.00 -0.02 0.01 -0.03 0.01 0.00 0.01 5 6 0.01 0.00 0.00 -0.04 0.01 -0.03 0.01 0.00 0.01 6 6 0.01 0.00 0.00 -0.03 0.01 -0.03 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.02 0.01 -0.03 0.01 0.00 0.02 8 8 0.00 0.00 0.01 -0.04 -0.04 0.14 0.02 0.02 -0.06 9 6 0.00 0.00 0.00 -0.02 -0.02 0.06 0.01 0.01 -0.03 10 7 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.01 -0.03 11 6 0.00 0.00 0.00 0.02 0.01 -0.05 -0.01 -0.01 0.03 12 6 0.01 0.00 0.00 -0.06 0.02 -0.04 0.01 0.00 0.01 13 6 -0.01 0.01 0.00 0.10 -0.03 0.03 -0.03 0.00 -0.01 14 6 -0.01 0.01 0.01 0.00 -0.03 0.12 0.01 0.02 -0.10 15 8 -0.01 0.00 -0.01 0.03 0.02 -0.10 -0.02 -0.01 0.07 16 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 -0.01 0.04 17 8 0.00 -0.01 0.00 -0.01 0.02 -0.04 0.00 0.00 0.03 18 6 0.00 -0.01 0.00 0.01 0.04 -0.04 0.00 -0.02 0.03 19 7 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 0.00 0.03 20 6 0.00 -0.01 0.00 0.00 0.02 -0.03 0.00 -0.01 0.02 21 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 23 6 0.00 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 24 6 0.00 0.01 0.00 0.03 -0.01 0.02 -0.02 0.00 -0.02 25 6 0.00 0.01 0.00 0.01 -0.02 0.04 -0.01 0.01 -0.03 26 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.01 0.00 -0.02 27 1 0.01 0.00 0.00 0.03 -0.01 0.00 -0.02 0.01 -0.01 28 1 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.01 29 1 0.01 0.00 0.00 -0.05 0.01 -0.03 -0.01 0.01 0.00 30 1 0.00 0.00 0.00 -0.09 0.00 -0.05 0.02 0.01 0.02 31 1 0.01 0.00 0.00 -0.04 0.01 -0.03 0.00 0.01 0.01 32 1 0.00 0.01 0.00 -0.07 0.05 -0.04 0.02 -0.02 0.01 33 1 -0.44 -0.13 -0.35 0.14 -0.02 0.02 -0.03 0.00 -0.01 34 1 -0.04 0.51 0.30 0.09 -0.06 0.06 -0.03 0.01 -0.02 35 1 0.45 -0.32 0.05 0.12 -0.02 0.02 -0.04 0.00 -0.01 36 1 -0.01 0.01 0.02 -0.08 -0.09 0.62 -0.06 -0.02 0.43 37 1 -0.02 0.01 0.00 -0.26 0.31 -0.12 -0.22 0.45 -0.38 38 1 0.00 0.00 0.00 0.33 -0.33 -0.09 0.31 -0.35 -0.38 39 1 0.00 -0.01 0.00 0.01 0.05 -0.03 -0.01 -0.03 0.02 40 1 0.00 -0.01 0.00 0.01 0.04 -0.05 0.00 -0.03 0.04 41 1 0.00 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 42 1 0.00 0.01 0.00 0.04 0.00 -0.01 -0.03 0.00 0.01 43 1 0.00 0.02 0.00 0.05 -0.02 0.03 -0.04 0.01 -0.03 44 1 0.00 0.01 0.00 0.01 -0.03 0.05 -0.01 0.01 -0.05 45 1 0.00 0.00 0.00 -0.02 -0.01 0.04 0.03 0.00 -0.03 7 8 9 A A A Frequencies -- 72.7942 74.6726 113.5186 Red. masses -- 5.1368 4.3651 4.8912 Frc consts -- 0.0160 0.0143 0.0371 IR Inten -- 0.6846 0.4649 1.6472 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.08 0.09 -0.13 0.03 0.00 -0.10 -0.01 -0.04 2 6 0.00 0.01 0.01 -0.04 0.06 0.00 -0.01 -0.04 0.00 3 6 -0.08 0.04 -0.06 0.07 0.03 -0.02 0.06 -0.06 0.03 4 6 -0.03 0.00 -0.07 0.08 -0.02 -0.04 0.05 -0.05 0.03 5 6 0.08 -0.08 0.00 0.01 -0.05 -0.04 0.01 -0.04 0.01 6 6 0.20 -0.12 0.09 -0.09 -0.02 -0.02 -0.08 -0.01 -0.03 7 7 -0.04 0.01 -0.12 0.08 -0.01 -0.09 0.04 -0.04 0.02 8 8 -0.05 -0.05 -0.11 0.09 0.09 -0.02 0.04 0.04 0.10 9 6 -0.04 -0.03 -0.08 0.05 0.04 -0.02 0.02 0.00 0.04 10 7 -0.01 -0.03 0.00 -0.03 0.04 0.05 -0.02 0.01 0.00 11 6 0.00 0.00 0.04 -0.05 -0.02 0.02 -0.04 -0.04 -0.01 12 6 0.09 -0.11 -0.02 0.02 -0.10 -0.07 0.06 -0.05 0.03 13 6 -0.08 0.08 0.01 -0.08 0.13 0.03 0.00 -0.05 0.00 14 6 0.00 -0.07 0.11 -0.09 0.09 0.20 -0.05 0.07 -0.09 15 8 0.01 -0.01 0.15 -0.11 -0.05 0.08 -0.09 -0.05 -0.04 16 6 -0.02 0.03 -0.05 0.03 -0.05 -0.05 0.01 -0.07 0.00 17 8 -0.03 0.13 -0.04 0.02 -0.04 -0.05 0.03 -0.05 -0.01 18 6 -0.02 0.03 -0.04 0.03 -0.13 -0.04 0.00 -0.08 0.00 19 7 -0.04 0.16 -0.04 0.02 -0.04 -0.05 0.00 0.20 -0.02 20 6 -0.03 0.10 -0.04 0.03 -0.09 -0.04 -0.01 0.19 -0.03 21 6 -0.04 0.02 0.01 -0.01 -0.05 0.01 -0.02 0.14 -0.01 22 6 -0.02 0.07 -0.02 0.03 -0.06 -0.02 -0.02 0.22 -0.03 23 6 0.01 0.05 0.00 0.06 -0.01 0.00 0.01 0.16 -0.02 24 6 0.02 -0.02 0.04 0.05 0.07 0.04 0.05 -0.05 0.02 25 6 0.01 -0.08 0.06 0.02 0.08 0.06 0.06 -0.20 0.03 26 6 -0.03 -0.05 0.04 -0.01 0.02 0.05 0.02 -0.08 0.02 27 1 0.25 -0.11 0.16 -0.22 0.06 0.01 -0.17 0.02 -0.07 28 1 -0.17 0.10 -0.11 0.13 0.05 -0.02 0.10 -0.08 0.04 29 1 0.31 -0.18 0.15 -0.16 -0.04 -0.02 -0.13 0.01 -0.05 30 1 0.09 -0.11 -0.03 0.02 -0.10 -0.11 0.08 -0.05 0.01 31 1 0.08 -0.12 -0.01 0.03 -0.13 -0.04 0.08 -0.06 0.03 32 1 0.09 -0.10 -0.02 0.02 -0.08 -0.07 0.05 -0.07 0.07 33 1 -0.14 0.06 0.05 -0.04 0.14 0.13 0.01 -0.05 -0.01 34 1 -0.07 0.14 -0.03 -0.07 0.08 -0.04 0.00 -0.06 0.01 35 1 -0.09 0.10 0.00 -0.15 0.22 0.00 0.01 -0.06 0.00 36 1 -0.04 -0.11 0.26 -0.07 0.13 0.33 -0.01 0.12 -0.15 37 1 -0.11 -0.01 0.06 -0.26 0.10 0.18 -0.01 0.07 -0.09 38 1 0.15 -0.13 0.09 0.00 0.09 0.21 -0.15 0.07 -0.11 39 1 -0.04 0.00 -0.07 0.05 -0.17 -0.09 -0.07 -0.22 -0.16 40 1 0.01 0.02 0.00 0.01 -0.16 0.01 0.08 -0.17 0.18 41 1 -0.07 0.04 -0.01 -0.03 -0.10 -0.01 -0.04 0.19 -0.02 42 1 0.02 0.09 -0.02 0.09 -0.01 -0.02 0.01 0.24 -0.03 43 1 0.05 -0.04 0.05 0.08 0.11 0.05 0.07 -0.12 0.02 44 1 0.02 -0.14 0.09 0.01 0.14 0.09 0.09 -0.40 0.06 45 1 -0.04 -0.09 0.06 -0.04 0.02 0.07 0.02 -0.17 0.03 10 11 12 A A A Frequencies -- 123.0662 140.1304 145.3921 Red. masses -- 5.5571 2.9694 5.1714 Frc consts -- 0.0496 0.0344 0.0644 IR Inten -- 1.5096 2.6299 4.3718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.10 -0.04 0.04 -0.07 0.03 -0.03 2 6 -0.02 -0.03 0.01 0.02 -0.01 0.01 0.00 0.05 -0.02 3 6 -0.06 -0.02 0.04 0.03 -0.01 0.00 0.01 0.05 -0.07 4 6 -0.06 0.01 0.06 0.03 -0.01 0.00 0.01 0.01 -0.09 5 6 -0.03 0.04 0.05 -0.01 -0.01 -0.02 0.03 -0.03 -0.06 6 6 -0.03 0.05 0.01 0.08 -0.04 0.03 -0.04 -0.01 -0.05 7 7 -0.06 0.01 0.07 0.02 -0.01 -0.02 0.01 0.01 -0.13 8 8 -0.06 -0.01 0.05 0.01 0.01 0.15 -0.05 -0.04 0.29 9 6 -0.05 0.00 0.02 0.01 0.00 0.06 -0.01 -0.01 0.06 10 7 -0.02 0.01 -0.06 0.00 0.00 0.01 0.02 -0.01 -0.05 11 6 -0.03 0.00 0.07 -0.01 -0.01 0.02 0.01 0.00 0.02 12 6 0.01 0.06 0.09 -0.22 0.05 -0.11 0.18 -0.10 -0.01 13 6 0.05 -0.10 0.00 -0.14 0.05 -0.06 0.10 0.09 0.06 14 6 0.00 0.00 -0.13 0.00 0.03 -0.11 0.05 -0.02 -0.18 15 8 -0.04 -0.02 0.23 -0.02 -0.02 0.02 0.02 -0.01 0.12 16 6 -0.02 0.02 -0.01 0.01 -0.02 0.00 0.00 0.02 -0.03 17 8 0.08 0.02 -0.05 0.01 0.03 0.00 -0.06 0.12 -0.01 18 6 -0.06 0.03 -0.12 0.01 -0.06 0.00 0.01 -0.05 0.01 19 7 0.09 -0.05 -0.15 0.01 0.04 0.00 -0.06 0.07 0.03 20 6 0.02 -0.04 -0.18 0.02 -0.01 0.00 -0.02 -0.04 0.04 21 6 -0.07 -0.04 -0.06 0.02 -0.02 0.00 0.00 -0.07 0.02 22 6 0.04 -0.04 -0.14 0.02 -0.02 -0.01 -0.02 -0.08 0.04 23 6 0.16 -0.01 -0.09 0.02 -0.01 0.00 -0.05 -0.07 0.03 24 6 0.17 0.04 0.06 0.02 0.01 0.00 -0.07 0.01 -0.01 25 6 0.06 0.05 0.14 0.02 0.02 0.00 -0.05 0.07 -0.03 26 6 -0.06 0.01 0.08 0.02 0.00 0.00 -0.02 0.01 -0.01 27 1 0.01 0.01 -0.03 0.14 -0.06 0.06 -0.11 0.04 -0.01 28 1 -0.08 -0.04 0.05 0.01 0.00 0.00 0.05 0.07 -0.08 29 1 -0.01 0.07 0.00 0.10 -0.05 0.04 -0.06 -0.04 -0.03 30 1 0.06 0.09 0.12 -0.47 -0.09 -0.18 0.32 -0.03 -0.01 31 1 0.00 0.10 0.06 -0.10 -0.04 -0.04 0.14 -0.08 -0.03 32 1 0.02 0.00 0.12 -0.26 0.35 -0.17 0.19 -0.25 0.05 33 1 0.07 -0.10 -0.07 -0.21 0.03 0.01 0.14 0.10 0.09 34 1 0.04 -0.12 0.05 -0.13 0.12 -0.20 0.09 0.04 0.15 35 1 0.08 -0.15 0.01 -0.25 0.07 -0.04 0.16 0.14 0.02 36 1 -0.01 -0.01 -0.14 0.02 0.06 -0.18 0.05 -0.02 -0.30 37 1 0.05 0.03 -0.14 0.09 0.05 -0.11 0.19 -0.02 -0.17 38 1 -0.03 -0.03 -0.16 -0.09 0.02 -0.14 -0.06 -0.02 -0.20 39 1 -0.09 0.07 -0.09 0.02 -0.09 -0.04 0.06 -0.08 -0.01 40 1 -0.11 0.05 -0.18 0.01 -0.08 0.05 0.00 -0.07 0.05 41 1 -0.17 -0.06 -0.11 0.02 -0.03 0.00 0.02 -0.10 0.04 42 1 0.25 -0.02 -0.15 0.03 -0.02 -0.01 -0.06 -0.10 0.04 43 1 0.27 0.06 0.10 0.02 0.02 0.00 -0.09 0.04 -0.02 44 1 0.07 0.09 0.24 0.02 0.04 0.01 -0.07 0.14 -0.05 45 1 -0.16 0.02 0.15 0.01 0.01 0.00 0.00 0.04 -0.03 13 14 15 A A A Frequencies -- 170.3911 180.9423 198.6135 Red. masses -- 4.9259 1.1318 4.8504 Frc consts -- 0.0843 0.0218 0.1127 IR Inten -- 3.5819 0.2638 2.1386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.03 0.01 -0.01 0.02 0.09 -0.01 2 6 -0.01 -0.02 0.00 -0.02 0.00 -0.01 0.07 0.07 0.02 3 6 -0.02 -0.02 0.00 -0.02 0.00 0.00 0.15 0.04 0.03 4 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.09 0.02 0.01 5 6 -0.01 -0.02 0.00 0.01 -0.01 0.01 0.06 0.06 -0.02 6 6 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.02 0.07 -0.02 7 7 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.03 0.00 0.03 8 8 0.00 0.01 -0.12 0.00 0.00 -0.04 0.02 -0.06 -0.04 9 6 -0.03 0.00 0.05 0.00 0.00 0.00 0.03 -0.03 0.04 10 7 -0.06 -0.01 0.30 -0.01 -0.01 0.04 0.04 -0.05 0.14 11 6 -0.03 0.01 0.07 0.00 0.00 0.01 0.04 -0.03 0.06 12 6 0.03 -0.04 0.02 0.03 0.00 0.02 0.03 0.11 -0.02 13 6 -0.01 -0.03 0.00 0.03 -0.01 0.01 -0.02 0.17 0.02 14 6 -0.01 0.02 -0.08 0.01 -0.01 -0.01 0.12 -0.12 -0.03 15 8 -0.01 0.05 -0.22 0.01 0.01 -0.01 0.08 -0.01 0.00 16 6 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 -0.03 0.02 17 8 0.02 0.17 0.05 0.00 0.02 0.00 0.00 -0.09 0.01 18 6 -0.02 -0.11 0.02 0.00 -0.01 0.00 -0.05 -0.07 -0.03 19 7 0.03 0.16 -0.01 0.00 0.02 0.00 0.00 -0.07 -0.04 20 6 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.06 -0.03 -0.06 21 6 0.01 -0.08 -0.02 0.00 -0.01 0.00 -0.17 0.03 -0.04 22 6 0.03 -0.08 -0.04 0.00 -0.01 0.00 -0.10 0.03 -0.08 23 6 0.07 -0.07 -0.03 0.00 -0.01 0.00 -0.08 0.04 -0.06 24 6 0.06 0.02 0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 25 6 0.02 0.08 0.03 0.00 0.01 0.00 -0.11 -0.07 0.05 26 6 0.00 0.01 0.02 -0.01 0.00 0.00 -0.16 -0.03 0.03 27 1 0.00 -0.03 0.01 -0.04 0.01 -0.01 -0.05 0.11 -0.03 28 1 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.20 0.04 0.03 29 1 0.00 -0.03 0.01 0.00 0.00 0.00 -0.03 0.07 -0.03 30 1 0.24 0.11 0.22 -0.29 -0.25 -0.35 0.03 0.12 0.05 31 1 -0.23 0.09 -0.07 0.54 -0.23 0.18 -0.02 0.15 -0.05 32 1 0.11 -0.34 -0.07 -0.13 0.50 0.25 0.04 0.08 -0.04 33 1 -0.01 -0.03 -0.01 0.05 0.00 0.00 -0.08 0.16 0.14 34 1 -0.01 -0.03 0.01 0.02 -0.03 0.05 -0.01 0.22 -0.05 35 1 0.00 -0.04 0.01 0.05 -0.01 0.01 -0.07 0.25 0.00 36 1 0.00 0.02 -0.16 0.00 -0.02 -0.02 0.07 -0.19 -0.08 37 1 0.20 0.16 -0.14 0.04 0.01 -0.02 0.27 -0.05 -0.05 38 1 -0.18 -0.11 -0.22 -0.01 -0.03 -0.03 0.09 -0.18 -0.09 39 1 -0.02 -0.19 -0.07 0.00 -0.02 -0.01 -0.07 -0.12 -0.08 40 1 -0.09 -0.17 0.12 -0.01 -0.01 0.01 -0.07 -0.11 0.03 41 1 -0.01 -0.12 -0.03 -0.01 -0.02 0.00 -0.23 0.04 -0.07 42 1 0.09 -0.09 -0.04 0.01 -0.01 0.00 -0.06 0.07 -0.09 43 1 0.08 0.06 0.02 0.00 0.01 0.00 -0.01 -0.01 0.03 44 1 0.01 0.17 0.05 0.00 0.02 0.01 -0.10 -0.14 0.10 45 1 -0.03 0.02 0.03 -0.01 0.00 0.00 -0.19 -0.06 0.05 16 17 18 A A A Frequencies -- 203.9482 236.0044 259.6177 Red. masses -- 4.5598 4.1377 4.3902 Frc consts -- 0.1117 0.1358 0.1743 IR Inten -- 2.8073 2.1595 1.1667 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.05 0.06 0.01 -0.02 0.01 -0.02 2 6 -0.03 0.03 -0.05 -0.05 0.08 -0.02 0.14 -0.04 0.04 3 6 -0.10 0.05 -0.12 -0.13 0.09 -0.05 0.24 -0.07 0.08 4 6 -0.05 0.02 -0.10 -0.08 0.04 -0.03 0.06 -0.03 0.02 5 6 -0.02 -0.02 -0.08 -0.02 0.08 -0.02 0.02 0.00 0.00 6 6 0.01 -0.04 -0.03 0.05 0.06 0.00 -0.03 0.01 -0.03 7 7 -0.02 0.00 0.02 -0.02 -0.02 0.00 -0.07 0.01 -0.03 8 8 -0.01 0.01 -0.01 -0.05 -0.08 -0.01 -0.12 -0.02 -0.03 9 6 -0.03 0.00 0.07 -0.03 -0.05 -0.02 -0.11 0.01 -0.01 10 7 -0.05 0.00 0.22 -0.03 -0.05 -0.06 -0.08 0.01 0.04 11 6 -0.03 0.00 0.09 -0.05 -0.07 -0.03 -0.08 0.01 -0.01 12 6 0.00 -0.11 -0.13 0.01 0.19 0.06 0.05 0.01 0.02 13 6 0.07 0.08 0.05 0.06 0.13 0.08 -0.07 0.06 -0.02 14 6 -0.02 0.04 -0.09 -0.03 -0.08 0.00 0.04 -0.16 -0.02 15 8 -0.06 0.00 0.05 -0.11 -0.09 -0.05 -0.18 -0.02 0.01 16 6 0.00 0.00 0.03 -0.01 -0.07 0.01 -0.05 0.02 -0.04 17 8 0.04 -0.13 0.03 0.00 -0.08 0.00 -0.04 0.02 -0.04 18 6 -0.01 0.14 0.02 0.02 -0.18 0.03 -0.01 0.12 -0.02 19 7 0.05 -0.20 0.02 0.00 0.03 0.01 -0.03 -0.03 -0.01 20 6 0.02 0.00 0.02 0.03 -0.02 0.02 0.01 0.03 0.02 21 6 0.04 0.09 0.00 0.09 0.01 0.01 0.10 0.01 0.02 22 6 0.02 0.07 0.02 0.05 0.01 0.03 0.05 0.00 0.05 23 6 0.02 0.08 0.01 0.05 0.01 0.02 0.05 0.00 0.05 24 6 0.03 0.00 0.00 0.06 0.01 0.00 0.04 0.00 0.00 25 6 0.05 -0.06 -0.01 0.08 0.01 -0.02 0.08 0.02 -0.03 26 6 0.05 0.01 -0.01 0.09 0.01 -0.01 0.10 0.02 -0.02 27 1 0.11 -0.06 0.04 0.15 0.03 0.04 -0.15 0.05 -0.07 28 1 -0.14 0.09 -0.15 -0.15 0.10 -0.06 0.30 -0.08 0.10 29 1 0.05 -0.07 0.00 0.11 0.04 0.02 -0.12 0.04 -0.06 30 1 0.03 -0.10 -0.18 0.01 0.21 0.15 0.06 0.01 0.00 31 1 -0.03 -0.16 -0.10 0.03 0.28 0.00 0.11 0.01 0.02 32 1 0.01 -0.12 -0.16 0.00 0.16 0.11 0.04 0.01 0.08 33 1 0.10 0.09 0.09 0.10 0.15 0.15 -0.18 0.02 0.07 34 1 0.06 0.04 0.15 0.05 0.09 0.19 -0.05 0.17 -0.21 35 1 0.16 0.14 0.00 0.15 0.23 0.02 -0.19 0.08 -0.01 36 1 0.00 0.07 -0.17 -0.05 -0.10 0.02 -0.07 -0.31 -0.07 37 1 0.15 0.16 -0.13 -0.05 -0.11 0.02 0.20 -0.15 -0.01 38 1 -0.19 -0.05 -0.20 0.02 -0.06 0.03 0.13 -0.19 -0.03 39 1 -0.06 0.26 0.14 0.02 -0.32 -0.12 -0.01 0.20 0.08 40 1 0.01 0.22 -0.15 0.01 -0.27 0.21 0.02 0.18 -0.14 41 1 0.05 0.13 0.01 0.12 0.01 0.02 0.15 0.01 0.05 42 1 0.00 0.10 0.01 0.05 0.01 0.03 0.04 -0.01 0.06 43 1 0.02 -0.02 0.00 0.03 0.00 -0.01 0.01 0.00 -0.01 44 1 0.06 -0.15 -0.01 0.08 0.00 -0.03 0.08 0.04 -0.06 45 1 0.06 0.00 -0.01 0.10 0.01 -0.02 0.12 0.03 -0.03 19 20 21 A A A Frequencies -- 274.6009 284.1181 298.9221 Red. masses -- 3.2735 5.2031 4.1599 Frc consts -- 0.1454 0.2475 0.2190 IR Inten -- 7.5111 0.4573 1.6978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.03 0.06 0.03 0.00 0.03 2 6 -0.06 0.02 -0.01 -0.04 0.04 0.05 0.07 0.00 0.04 3 6 -0.08 0.03 -0.02 -0.06 0.05 0.06 0.06 0.00 0.03 4 6 -0.01 0.02 0.00 -0.02 0.01 0.03 -0.04 0.04 -0.01 5 6 0.00 -0.01 0.01 -0.03 0.00 0.05 -0.06 0.02 -0.01 6 6 0.01 -0.01 0.03 -0.01 0.00 0.04 -0.03 0.01 0.00 7 7 0.02 0.03 0.01 0.06 0.01 -0.20 -0.05 0.05 -0.04 8 8 0.05 0.16 0.04 0.07 0.02 -0.02 -0.11 -0.05 0.00 9 6 0.00 0.08 0.00 0.05 0.00 0.00 -0.06 0.01 -0.03 10 7 0.00 0.08 -0.03 0.01 -0.01 0.22 -0.02 0.01 -0.04 11 6 -0.02 0.08 0.00 0.02 -0.01 0.00 0.00 0.07 0.01 12 6 -0.03 -0.07 -0.05 -0.03 0.11 0.13 0.04 -0.07 -0.01 13 6 0.02 -0.08 -0.03 -0.01 -0.14 -0.05 -0.04 -0.04 -0.05 14 6 0.19 -0.20 0.02 0.04 0.03 -0.04 -0.05 0.03 0.00 15 8 -0.12 0.05 -0.02 0.00 -0.03 0.09 0.13 0.12 0.01 16 6 0.01 0.02 0.02 0.05 0.00 -0.19 -0.04 0.06 0.02 17 8 0.01 -0.02 0.02 -0.07 -0.01 -0.18 -0.03 0.08 0.03 18 6 0.00 -0.08 0.02 0.10 -0.04 -0.11 -0.01 -0.20 0.04 19 7 0.02 -0.02 0.01 -0.09 -0.07 -0.06 0.02 -0.18 0.02 20 6 0.00 -0.03 0.00 0.01 -0.04 -0.01 0.02 -0.16 0.02 21 6 -0.02 0.02 -0.01 0.04 0.05 0.06 0.02 0.12 -0.02 22 6 -0.01 0.01 -0.01 0.00 0.02 0.09 0.01 0.02 0.00 23 6 -0.01 0.02 -0.01 -0.05 0.03 0.07 0.02 0.11 0.00 24 6 0.00 0.01 0.00 -0.06 0.00 0.00 0.03 0.05 0.00 25 6 -0.01 -0.02 0.01 -0.01 -0.04 -0.04 0.07 -0.11 0.00 26 6 -0.02 0.00 0.00 0.04 0.01 -0.01 0.04 0.02 -0.01 27 1 0.03 -0.02 0.03 0.01 0.03 0.09 0.03 0.00 0.04 28 1 -0.10 0.03 -0.02 -0.07 0.06 0.06 0.11 -0.01 0.05 29 1 0.04 -0.02 0.04 0.00 -0.01 0.05 -0.04 0.01 0.00 30 1 -0.01 -0.07 -0.07 -0.03 0.15 0.27 0.10 -0.07 -0.13 31 1 -0.09 -0.12 -0.01 -0.05 0.24 0.05 0.11 -0.15 0.04 32 1 -0.01 -0.08 -0.11 -0.03 0.06 0.16 0.02 -0.08 0.08 33 1 0.08 -0.06 -0.12 0.05 -0.13 -0.22 -0.08 -0.05 -0.08 34 1 0.01 -0.13 0.03 -0.01 -0.19 -0.06 -0.02 0.01 -0.17 35 1 0.04 -0.14 0.00 -0.05 -0.29 0.03 -0.13 -0.10 0.00 36 1 0.00 -0.46 -0.01 0.06 0.04 -0.11 -0.03 0.06 0.01 37 1 0.35 -0.23 0.06 0.19 0.12 -0.08 -0.09 0.02 0.00 38 1 0.41 -0.20 0.06 -0.11 -0.06 -0.15 -0.05 0.05 0.01 39 1 0.03 -0.16 -0.07 0.16 -0.04 -0.11 0.10 -0.39 -0.15 40 1 -0.03 -0.14 0.12 0.12 -0.04 -0.09 -0.15 -0.34 0.28 41 1 -0.03 0.03 -0.01 0.08 0.07 0.09 0.02 0.20 -0.02 42 1 0.00 0.03 -0.01 -0.09 0.04 0.10 0.02 0.16 -0.01 43 1 0.00 0.01 0.00 -0.11 -0.01 -0.02 0.02 0.07 -0.01 44 1 0.00 -0.05 0.01 0.00 -0.09 -0.08 0.09 -0.26 0.01 45 1 -0.02 -0.01 0.01 0.09 0.01 -0.04 0.03 0.01 -0.01 22 23 24 A A A Frequencies -- 321.3294 330.1336 343.9724 Red. masses -- 3.9341 3.6932 4.9050 Frc consts -- 0.2393 0.2372 0.3419 IR Inten -- 1.0275 0.9205 4.9749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 -0.07 -0.17 0.13 -0.04 -0.09 -0.08 -0.10 2 6 -0.05 -0.09 -0.06 -0.13 0.10 -0.02 -0.06 -0.09 -0.08 3 6 -0.01 -0.10 -0.05 0.03 0.05 0.04 0.02 -0.11 -0.04 4 6 0.02 -0.08 -0.01 0.11 0.00 0.04 0.02 -0.04 0.02 5 6 0.04 -0.10 0.01 0.23 -0.03 0.08 0.08 -0.06 0.04 6 6 0.03 -0.10 -0.03 0.16 0.00 0.08 0.08 -0.06 0.00 7 7 0.02 -0.04 -0.06 -0.01 0.01 -0.01 -0.05 0.01 0.06 8 8 0.06 0.08 0.02 -0.08 -0.10 -0.01 -0.03 0.10 -0.02 9 6 0.01 0.01 -0.02 -0.02 -0.02 -0.01 -0.07 0.05 0.02 10 7 0.00 0.01 -0.03 0.00 -0.02 -0.01 -0.05 0.03 0.04 11 6 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.11 0.00 12 6 -0.04 0.13 0.12 -0.06 -0.02 -0.10 -0.05 0.03 0.02 13 6 0.01 0.08 0.10 0.06 -0.07 -0.02 0.02 0.07 0.08 14 6 0.01 -0.01 0.00 -0.03 0.01 0.00 -0.01 -0.02 -0.01 15 8 -0.03 -0.01 -0.03 -0.03 -0.02 -0.02 0.20 0.17 0.09 16 6 0.01 0.01 0.01 -0.02 0.00 0.01 -0.05 0.04 -0.05 17 8 -0.01 0.20 0.05 -0.02 0.06 0.01 -0.04 -0.17 -0.08 18 6 0.01 0.04 0.01 -0.02 0.00 0.00 -0.03 -0.07 -0.04 19 7 0.03 -0.11 0.02 0.00 -0.03 0.00 -0.08 0.03 -0.04 20 6 0.02 -0.11 0.01 0.00 -0.04 0.00 -0.04 0.08 -0.02 21 6 -0.03 0.09 -0.02 0.01 0.03 -0.01 0.06 -0.05 0.02 22 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.04 23 6 -0.01 0.07 -0.02 0.01 0.02 0.00 0.03 -0.04 0.04 24 6 -0.01 0.04 -0.01 0.01 0.02 0.00 0.03 -0.03 0.01 25 6 0.00 -0.09 0.01 0.02 -0.02 0.00 0.04 0.07 -0.02 26 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.06 -0.01 -0.01 27 1 -0.11 -0.09 -0.10 -0.34 0.18 -0.10 -0.17 -0.05 -0.17 28 1 -0.03 -0.12 -0.04 0.07 0.06 0.04 0.02 -0.17 0.00 29 1 0.04 -0.08 -0.04 0.18 -0.04 0.11 0.12 -0.03 -0.01 30 1 -0.14 0.13 0.33 -0.21 -0.07 0.01 -0.13 0.02 0.16 31 1 0.00 0.33 -0.01 -0.30 -0.04 -0.09 -0.14 0.11 -0.03 32 1 -0.05 0.18 0.14 0.01 0.08 -0.43 -0.03 0.06 -0.09 33 1 -0.01 0.08 0.27 0.21 -0.03 -0.19 0.00 0.07 0.25 34 1 0.00 0.09 0.21 0.04 -0.21 0.14 0.00 0.07 0.22 35 1 0.12 0.27 -0.01 0.14 -0.17 0.01 0.14 0.25 -0.03 36 1 -0.01 -0.03 0.01 -0.01 0.03 0.00 -0.04 -0.07 -0.03 37 1 -0.01 -0.03 0.01 -0.04 0.00 0.00 0.05 0.00 -0.02 38 1 0.04 0.00 0.02 -0.04 0.01 0.00 0.00 -0.04 -0.03 39 1 0.03 0.16 0.14 -0.01 0.03 0.03 0.00 -0.27 -0.23 40 1 -0.02 0.12 -0.15 -0.03 0.02 -0.03 -0.05 -0.21 0.22 41 1 -0.06 0.15 -0.03 0.01 0.05 -0.01 0.11 -0.09 0.04 42 1 -0.02 0.11 -0.03 0.01 0.03 0.00 0.03 -0.07 0.05 43 1 0.00 0.07 0.00 0.01 0.02 0.00 0.00 -0.06 0.00 44 1 0.02 -0.20 0.03 0.03 -0.05 0.00 0.03 0.14 -0.05 45 1 -0.03 0.02 0.01 0.01 0.01 0.00 0.07 -0.02 -0.02 25 26 27 A A A Frequencies -- 398.3747 412.9264 418.0559 Red. masses -- 5.4610 2.9968 5.4793 Frc consts -- 0.5106 0.3011 0.5642 IR Inten -- 3.8467 0.5551 19.4036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.08 0.00 0.01 0.00 0.05 0.06 0.00 2 6 0.01 0.09 0.07 0.00 0.00 0.01 0.00 -0.01 0.02 3 6 0.03 0.08 0.02 0.00 0.00 0.00 -0.04 -0.01 0.02 4 6 0.01 -0.03 -0.07 0.00 0.00 0.00 0.01 0.00 0.05 5 6 0.01 -0.05 -0.06 0.00 0.01 0.00 0.03 0.10 0.00 6 6 -0.01 -0.05 0.00 0.00 0.01 0.00 -0.01 0.12 0.00 7 7 0.02 -0.04 -0.17 0.00 -0.01 0.01 -0.03 -0.06 0.17 8 8 0.10 0.14 0.05 0.02 0.03 0.00 0.16 0.17 0.01 9 6 0.00 -0.02 -0.04 0.00 -0.01 0.00 0.01 -0.04 0.05 10 7 -0.07 -0.07 0.00 -0.01 -0.02 0.00 -0.08 -0.12 -0.02 11 6 -0.03 -0.04 0.02 -0.01 -0.01 0.00 -0.04 -0.10 0.00 12 6 0.02 0.08 0.03 0.01 0.00 -0.01 0.04 -0.04 -0.11 13 6 0.00 -0.06 -0.04 0.00 0.00 0.00 -0.01 0.01 0.04 14 6 -0.09 -0.10 -0.02 -0.02 -0.02 0.00 -0.12 -0.13 -0.02 15 8 0.14 0.01 0.00 0.02 -0.01 0.00 0.13 -0.05 0.00 16 6 -0.07 -0.05 0.06 -0.01 -0.01 0.00 -0.05 -0.05 -0.02 17 8 -0.13 -0.08 0.09 -0.01 0.00 0.00 -0.03 0.12 -0.04 18 6 -0.08 0.06 0.12 -0.01 0.01 0.00 -0.07 -0.01 -0.11 19 7 -0.09 -0.02 0.11 -0.01 0.01 0.00 -0.06 0.07 -0.10 20 6 -0.08 0.04 0.09 -0.01 0.01 0.00 -0.02 -0.13 -0.08 21 6 0.00 -0.05 -0.13 -0.03 0.20 -0.01 0.06 0.02 0.06 22 6 -0.03 0.01 -0.11 0.00 0.01 0.00 0.01 -0.07 0.09 23 6 0.10 0.02 -0.09 0.04 -0.21 0.02 -0.02 0.07 0.09 24 6 0.14 -0.02 0.00 -0.03 0.20 -0.01 -0.02 0.01 0.02 25 6 0.11 0.04 0.02 0.01 0.02 0.00 0.05 -0.07 -0.02 26 6 0.01 0.01 -0.04 0.04 -0.22 0.01 0.05 0.08 -0.01 27 1 -0.06 0.06 0.15 0.01 0.01 0.00 0.11 0.06 -0.06 28 1 0.09 0.17 -0.02 0.00 0.01 0.00 -0.08 0.02 0.00 29 1 -0.05 -0.14 0.04 -0.01 0.01 0.00 -0.05 0.14 -0.02 30 1 -0.02 0.09 0.14 0.01 0.00 -0.02 0.09 -0.05 -0.26 31 1 0.08 0.21 -0.06 0.00 -0.01 -0.01 -0.03 -0.19 -0.01 32 1 0.00 0.09 0.09 0.01 0.00 -0.02 0.07 -0.06 -0.20 33 1 0.05 -0.05 -0.21 0.00 0.00 0.00 -0.03 0.01 0.07 34 1 0.00 -0.10 -0.11 0.00 0.00 0.00 -0.01 0.03 0.03 35 1 -0.08 -0.22 0.05 -0.01 -0.01 0.01 -0.01 0.04 0.02 36 1 -0.10 -0.11 -0.03 -0.02 -0.02 0.00 -0.12 -0.12 -0.02 37 1 -0.08 -0.09 -0.02 -0.02 -0.02 0.00 -0.14 -0.12 -0.03 38 1 -0.09 -0.10 -0.02 -0.02 -0.02 0.00 -0.13 -0.13 -0.02 39 1 -0.14 0.15 0.21 -0.01 0.02 0.01 -0.10 0.15 0.06 40 1 0.01 0.14 0.01 -0.01 0.02 -0.02 -0.14 0.09 -0.33 41 1 -0.01 -0.09 -0.14 -0.06 0.44 -0.03 0.12 0.05 0.09 42 1 0.19 0.05 -0.16 0.08 -0.47 0.03 -0.07 0.16 0.11 43 1 0.18 -0.05 0.02 -0.06 0.42 -0.03 -0.09 0.02 -0.01 44 1 0.11 0.07 0.08 0.00 0.05 -0.01 0.06 -0.16 -0.06 45 1 -0.08 0.02 0.03 0.08 -0.45 0.03 0.07 0.17 -0.04 28 29 30 A A A Frequencies -- 440.5524 462.4190 471.0207 Red. masses -- 5.1406 4.5281 4.6631 Frc consts -- 0.5878 0.5705 0.6095 IR Inten -- 17.6357 0.2789 1.4383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.06 -0.04 0.01 0.04 -0.02 0.00 -0.08 2 6 -0.03 0.05 0.06 -0.03 0.01 0.05 0.06 0.14 -0.15 3 6 0.07 0.03 0.00 0.06 0.00 -0.01 0.05 0.08 0.07 4 6 -0.03 -0.03 -0.10 -0.02 -0.02 -0.08 -0.07 0.06 0.06 5 6 -0.01 -0.03 -0.10 -0.02 -0.02 -0.09 -0.13 -0.06 0.13 6 6 0.04 -0.06 0.02 0.03 -0.06 0.02 0.07 -0.08 -0.01 7 7 -0.02 -0.04 -0.05 -0.01 -0.01 -0.01 0.00 0.01 -0.03 8 8 0.01 0.07 0.02 -0.07 0.00 -0.01 0.03 0.03 0.01 9 6 -0.05 -0.03 -0.03 -0.05 0.01 -0.01 0.00 -0.01 -0.01 10 7 -0.09 -0.04 -0.05 -0.04 0.03 -0.01 -0.04 -0.04 -0.01 11 6 -0.04 0.00 0.04 -0.01 0.06 0.00 -0.02 -0.03 0.01 12 6 0.04 0.09 -0.02 0.03 0.08 -0.02 -0.13 -0.15 0.19 13 6 -0.02 -0.06 0.01 -0.03 -0.05 0.03 0.15 0.16 -0.22 14 6 -0.12 -0.09 -0.02 -0.02 -0.01 0.00 -0.07 -0.06 -0.01 15 8 0.04 0.04 -0.02 0.02 0.08 0.02 0.03 -0.01 -0.01 16 6 0.01 0.01 0.04 0.03 -0.01 0.01 0.00 -0.01 0.02 17 8 0.19 0.06 0.04 0.10 -0.18 0.00 0.05 -0.03 0.02 18 6 0.00 0.00 -0.04 0.05 0.00 0.00 -0.01 0.01 -0.01 19 7 0.20 -0.12 -0.08 0.05 0.25 0.01 0.04 0.04 -0.01 20 6 0.07 0.14 -0.10 0.08 -0.18 0.01 0.02 -0.03 -0.02 21 6 0.01 -0.03 0.12 -0.02 0.05 0.02 0.00 0.01 0.03 22 6 0.03 0.11 0.07 0.05 -0.17 0.01 0.02 -0.03 0.02 23 6 -0.07 -0.03 0.07 -0.03 0.02 -0.01 -0.01 0.00 0.01 24 6 -0.10 -0.08 0.00 -0.05 0.09 -0.02 -0.02 0.01 0.00 25 6 -0.12 0.07 -0.01 -0.03 -0.14 0.01 -0.02 -0.02 0.00 26 6 0.00 -0.04 0.05 -0.03 0.07 0.02 0.00 0.01 0.01 27 1 -0.09 0.05 0.10 -0.06 0.01 0.06 -0.08 0.00 0.05 28 1 0.21 0.10 -0.01 0.16 0.05 -0.02 0.10 -0.06 0.15 29 1 0.07 -0.18 0.09 0.07 -0.16 0.08 0.24 0.00 0.00 30 1 0.02 0.10 0.07 0.03 0.09 0.06 -0.08 -0.14 0.13 31 1 0.11 0.20 -0.10 0.09 0.18 -0.09 -0.13 -0.18 0.21 32 1 0.01 0.09 0.07 0.01 0.06 0.07 -0.13 -0.18 0.20 33 1 0.03 -0.05 -0.11 0.00 -0.04 -0.04 0.17 0.17 -0.24 34 1 -0.02 -0.10 -0.02 -0.03 -0.08 0.02 0.14 0.13 -0.20 35 1 -0.07 -0.16 0.06 -0.05 -0.11 0.06 0.16 0.15 -0.22 36 1 -0.13 -0.09 -0.02 -0.04 -0.03 -0.01 -0.07 -0.06 -0.01 37 1 -0.14 -0.10 -0.02 0.00 -0.01 0.00 -0.07 -0.06 -0.01 38 1 -0.10 -0.07 -0.01 0.00 0.00 0.00 -0.07 -0.06 -0.01 39 1 -0.12 -0.17 -0.22 0.14 0.26 0.28 -0.03 0.07 0.06 40 1 0.03 -0.10 0.17 -0.04 0.17 -0.33 -0.02 0.05 -0.09 41 1 0.02 -0.12 0.12 -0.07 0.18 0.00 0.00 0.03 0.02 42 1 -0.15 -0.11 0.14 -0.07 0.12 0.00 -0.04 0.02 0.03 43 1 -0.10 -0.16 0.00 -0.05 0.24 -0.02 -0.03 0.04 0.00 44 1 -0.14 0.15 -0.07 -0.01 -0.27 0.02 -0.02 -0.04 -0.01 45 1 0.09 -0.10 -0.01 -0.03 0.20 -0.01 0.01 0.04 -0.01 31 32 33 A A A Frequencies -- 474.4113 493.7162 547.3517 Red. masses -- 3.2374 4.2639 4.9107 Frc consts -- 0.4293 0.6124 0.8668 IR Inten -- 11.7664 7.7819 2.1049 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.05 0.04 0.02 -0.05 -0.01 -0.02 0.09 2 6 0.11 0.02 0.03 0.06 -0.06 0.01 -0.02 0.11 -0.01 3 6 -0.12 0.09 -0.06 -0.09 -0.02 0.03 0.04 0.07 -0.06 4 6 0.15 -0.05 0.03 0.01 0.00 0.08 0.07 -0.03 -0.06 5 6 0.16 -0.12 0.06 0.10 0.05 0.10 -0.01 -0.10 -0.08 6 6 -0.18 -0.01 -0.08 -0.03 0.12 -0.02 -0.06 -0.13 -0.01 7 7 0.02 0.00 -0.02 -0.01 -0.01 -0.07 -0.05 -0.03 0.33 8 8 -0.06 -0.03 0.00 -0.01 0.04 0.00 0.00 0.02 -0.05 9 6 -0.02 0.02 0.00 -0.06 -0.03 -0.03 -0.03 -0.01 0.14 10 7 -0.01 0.02 -0.02 -0.11 -0.05 0.03 -0.01 -0.02 0.00 11 6 -0.02 0.02 0.03 -0.03 0.02 -0.06 0.01 0.01 -0.10 12 6 -0.02 0.01 0.04 -0.01 -0.03 -0.02 0.01 0.03 0.01 13 6 0.03 0.02 -0.06 -0.01 0.02 0.03 0.04 0.03 -0.09 14 6 0.00 0.00 0.00 -0.15 -0.11 -0.03 -0.03 -0.02 -0.01 15 8 0.02 0.04 -0.01 0.02 0.03 0.04 -0.02 -0.02 0.04 16 6 -0.02 -0.02 0.04 0.06 0.03 -0.10 0.03 0.04 -0.10 17 8 0.03 -0.02 0.03 0.06 0.00 -0.05 -0.04 0.09 -0.09 18 6 -0.06 -0.02 -0.03 0.21 0.02 0.09 0.13 0.01 0.01 19 7 0.02 0.02 -0.04 0.07 0.00 0.11 -0.06 -0.05 0.04 20 6 -0.01 -0.02 -0.05 0.10 0.03 0.12 0.02 0.08 0.08 21 6 0.02 0.01 0.03 -0.05 -0.01 -0.03 -0.02 -0.02 -0.03 22 6 0.00 -0.01 0.03 0.04 0.00 -0.06 0.02 -0.06 -0.03 23 6 -0.01 0.00 0.04 -0.01 0.00 -0.10 0.01 -0.01 -0.05 24 6 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.01 0.03 -0.02 25 6 0.00 -0.01 -0.01 -0.08 -0.01 0.03 -0.01 -0.04 0.01 26 6 0.02 0.01 0.00 -0.07 -0.01 0.03 -0.03 0.03 0.00 27 1 -0.01 -0.02 0.11 0.00 0.04 -0.15 0.00 -0.05 0.27 28 1 -0.42 0.20 -0.17 -0.25 -0.04 0.01 0.12 0.13 -0.08 29 1 -0.52 0.07 -0.20 -0.16 0.22 -0.10 -0.09 -0.22 0.03 30 1 -0.19 -0.04 0.20 -0.04 -0.07 -0.09 -0.04 0.04 0.14 31 1 -0.07 0.10 -0.02 -0.14 -0.15 0.06 0.10 0.19 -0.10 32 1 -0.02 0.14 -0.09 0.04 0.00 -0.21 -0.03 0.06 0.12 33 1 -0.01 0.01 -0.10 -0.08 0.00 0.14 0.13 0.05 -0.25 34 1 0.04 0.06 -0.17 0.00 0.09 -0.01 0.04 -0.05 -0.09 35 1 -0.05 -0.05 -0.01 -0.01 0.09 0.00 0.01 -0.10 -0.03 36 1 -0.02 -0.02 0.00 -0.16 -0.11 -0.05 -0.02 -0.01 -0.01 37 1 0.00 -0.01 0.01 -0.11 -0.08 -0.04 -0.03 0.00 -0.01 38 1 0.03 0.01 0.01 -0.17 -0.12 -0.05 -0.04 -0.03 -0.02 39 1 -0.13 0.03 0.01 0.35 -0.03 0.05 0.26 -0.18 -0.18 40 1 -0.09 0.01 -0.08 0.28 -0.01 0.16 0.18 -0.12 0.27 41 1 0.04 0.02 0.04 -0.14 -0.03 -0.07 -0.06 0.05 -0.05 42 1 -0.03 0.00 0.05 -0.01 0.00 -0.10 0.02 0.06 -0.07 43 1 -0.04 0.01 0.00 0.08 0.01 0.00 0.03 0.11 -0.01 44 1 0.00 -0.01 -0.03 -0.08 -0.01 0.06 0.00 -0.05 0.04 45 1 0.04 0.01 -0.01 -0.07 0.00 0.03 -0.06 0.11 0.01 34 35 36 A A A Frequencies -- 555.7682 575.7337 614.2101 Red. masses -- 3.1350 4.1181 11.0541 Frc consts -- 0.5705 0.8042 2.4570 IR Inten -- 7.3957 0.9413 20.5327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.16 0.04 -0.04 -0.07 -0.02 -0.01 2 6 0.04 -0.03 0.01 0.28 -0.07 0.11 0.09 -0.05 0.03 3 6 -0.02 -0.01 0.00 -0.07 0.03 -0.04 -0.02 0.01 -0.05 4 6 -0.04 0.02 0.00 -0.25 0.08 -0.11 -0.06 0.07 -0.05 5 6 0.02 0.01 0.02 0.10 -0.04 0.03 0.01 0.00 0.01 6 6 0.01 0.02 0.01 0.06 -0.05 0.04 0.02 -0.02 0.04 7 7 0.00 0.01 -0.06 -0.09 0.02 0.06 0.19 0.00 0.07 8 8 0.03 0.01 0.01 0.03 0.07 0.00 0.32 -0.32 0.02 9 6 0.02 -0.01 -0.03 -0.01 -0.01 0.03 0.27 -0.24 0.03 10 7 0.02 -0.01 0.00 0.05 -0.01 0.00 -0.10 -0.05 -0.04 11 6 0.01 -0.02 0.01 0.05 -0.04 -0.01 -0.10 0.28 0.01 12 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 13 6 -0.01 -0.01 0.02 0.03 0.00 -0.02 0.00 -0.02 0.01 14 6 0.01 0.01 0.00 0.05 0.04 0.01 -0.18 -0.13 -0.04 15 8 -0.01 -0.03 -0.01 -0.01 -0.07 -0.01 -0.20 0.33 0.03 16 6 -0.02 0.02 0.02 0.00 0.02 0.00 0.04 0.15 0.01 17 8 0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.03 -0.01 0.03 18 6 -0.06 0.06 0.02 0.01 -0.02 0.00 -0.02 0.02 -0.05 19 7 0.02 -0.06 -0.02 0.00 0.02 0.01 -0.07 0.01 -0.02 20 6 -0.04 0.24 -0.03 0.01 -0.06 0.01 -0.06 -0.01 -0.03 21 6 0.01 -0.04 0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 22 6 0.04 -0.22 0.02 0.00 0.04 0.00 -0.06 -0.01 0.02 23 6 0.00 -0.05 0.01 0.00 0.01 0.00 0.02 0.01 0.06 24 6 -0.02 0.11 0.00 0.00 -0.02 0.00 0.02 0.01 0.02 25 6 0.02 -0.15 0.01 -0.01 0.02 0.00 0.06 0.01 -0.02 26 6 -0.01 0.10 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.05 27 1 -0.06 0.02 -0.07 -0.53 0.15 -0.15 -0.18 0.01 -0.07 28 1 -0.04 -0.01 0.00 -0.13 0.08 -0.08 -0.01 0.00 -0.04 29 1 0.00 0.04 -0.01 0.01 -0.05 0.03 0.05 -0.02 0.05 30 1 -0.02 -0.01 -0.01 -0.12 -0.03 0.09 -0.03 0.00 0.03 31 1 -0.03 -0.02 0.01 -0.07 0.06 -0.04 0.00 0.03 -0.01 32 1 0.01 0.01 -0.04 0.02 0.10 -0.14 0.00 0.04 -0.02 33 1 -0.05 -0.02 0.05 -0.20 -0.06 0.06 -0.08 -0.04 0.04 34 1 0.00 0.03 -0.02 0.07 0.22 -0.35 0.02 0.07 -0.12 35 1 -0.03 0.01 0.01 -0.19 -0.04 0.05 -0.08 -0.03 0.03 36 1 0.03 0.02 0.01 0.09 0.09 0.02 -0.17 -0.12 -0.03 37 1 0.00 0.01 0.00 0.01 0.05 0.00 -0.14 -0.13 -0.03 38 1 0.00 0.01 0.00 0.01 0.04 0.00 -0.11 -0.11 -0.02 39 1 -0.19 -0.22 -0.28 0.07 -0.02 0.01 0.01 0.02 -0.06 40 1 0.06 -0.11 0.36 -0.06 -0.03 0.00 -0.13 0.00 -0.03 41 1 -0.03 0.24 0.00 0.00 -0.04 0.00 0.04 0.00 0.01 42 1 -0.04 0.21 0.00 0.01 -0.04 0.00 0.05 0.01 0.03 43 1 -0.08 0.41 -0.02 0.01 -0.07 0.00 -0.04 -0.01 -0.01 44 1 0.02 -0.15 0.00 -0.01 0.02 0.00 0.07 0.01 0.01 45 1 -0.05 0.41 -0.03 0.01 -0.07 0.01 -0.05 -0.01 -0.03 37 38 39 A A A Frequencies -- 632.5290 676.4828 694.4891 Red. masses -- 6.4261 7.4518 6.6306 Frc consts -- 1.5148 2.0092 1.8842 IR Inten -- 0.0393 11.0640 28.7873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 -0.28 0.10 0.00 -0.02 0.01 2 6 0.00 0.00 0.00 -0.04 -0.06 -0.07 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.13 -0.04 -0.30 0.01 0.00 -0.03 4 6 0.00 0.00 0.00 0.12 0.26 -0.09 0.01 0.02 -0.01 5 6 0.00 0.00 0.00 0.03 0.10 0.08 0.01 0.01 0.01 6 6 0.00 0.00 0.00 -0.13 0.07 0.33 -0.01 0.02 0.03 7 7 -0.01 0.00 0.00 0.03 0.19 -0.01 0.00 0.01 -0.02 8 8 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.06 0.04 -0.01 9 6 -0.01 0.01 0.00 0.06 0.08 -0.02 -0.06 0.02 0.00 10 7 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 -0.01 0.02 11 6 0.01 -0.01 0.00 -0.02 -0.10 -0.03 0.05 -0.02 -0.07 12 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 -0.09 -0.08 -0.02 -0.03 -0.02 0.00 15 8 0.01 -0.01 0.00 0.03 -0.12 -0.01 0.00 -0.05 0.01 16 6 0.00 -0.01 0.01 -0.04 0.08 0.01 0.06 0.03 -0.09 17 8 -0.01 0.00 0.02 0.00 -0.02 -0.01 0.18 0.01 0.08 18 6 0.02 0.00 0.02 -0.05 0.02 0.04 0.07 0.00 -0.07 19 7 -0.01 0.00 0.01 0.02 0.02 0.00 0.07 0.01 0.05 20 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.10 0.00 0.00 21 6 -0.21 -0.02 0.24 0.01 0.01 0.03 -0.09 -0.05 -0.21 22 6 0.02 0.01 0.14 0.03 0.01 0.00 -0.27 -0.02 0.03 23 6 0.26 0.05 0.18 0.01 0.01 -0.02 -0.05 -0.01 0.24 24 6 0.23 0.02 -0.27 0.00 0.00 -0.03 -0.04 0.03 0.24 25 6 -0.02 -0.01 -0.14 -0.04 0.00 0.00 0.28 0.02 -0.03 26 6 -0.28 -0.06 -0.21 0.01 0.00 0.03 -0.09 0.00 -0.23 27 1 0.01 0.00 0.00 -0.01 -0.28 -0.01 0.01 -0.02 -0.01 28 1 0.00 0.00 0.00 0.12 -0.12 -0.26 0.02 -0.02 -0.02 29 1 0.00 0.00 0.00 -0.11 0.18 0.27 -0.02 0.03 0.02 30 1 0.00 0.00 0.00 -0.02 0.04 0.06 -0.01 0.00 0.01 31 1 0.00 0.00 0.00 -0.01 0.05 0.03 -0.02 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.06 0.02 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.05 -0.01 -0.14 0.01 0.00 -0.01 34 1 0.00 0.00 0.00 0.01 -0.07 -0.04 0.00 -0.01 0.00 35 1 0.00 0.00 0.00 0.01 -0.08 -0.02 0.00 -0.01 0.00 36 1 0.00 0.00 0.00 -0.09 -0.09 -0.03 -0.02 0.00 -0.01 37 1 0.00 0.00 0.00 -0.06 -0.08 -0.02 -0.03 0.00 -0.01 38 1 0.00 0.00 0.00 -0.09 -0.09 -0.02 -0.06 -0.02 -0.02 39 1 0.03 0.00 0.01 0.02 -0.03 0.00 0.23 -0.02 -0.08 40 1 0.04 0.00 0.02 -0.14 -0.01 0.07 0.12 -0.03 0.00 41 1 -0.08 0.01 0.30 -0.01 -0.02 0.02 0.15 -0.04 -0.10 42 1 0.11 0.04 0.28 -0.02 -0.03 0.00 0.16 -0.04 0.10 43 1 0.08 0.00 -0.34 0.04 -0.04 -0.01 -0.35 -0.05 0.11 44 1 0.02 0.02 0.28 -0.03 -0.03 0.01 0.29 -0.03 -0.03 45 1 -0.14 -0.03 -0.31 0.05 -0.03 0.00 -0.36 -0.05 -0.03 40 41 42 A A A Frequencies -- 705.9937 712.6463 732.3208 Red. masses -- 1.8815 4.0501 6.6546 Frc consts -- 0.5525 1.2119 2.1027 IR Inten -- 21.9234 0.6476 13.5212 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.13 -0.01 0.03 0.01 -0.08 0.08 2 6 -0.01 0.00 0.00 -0.14 0.05 -0.05 -0.06 0.02 -0.04 3 6 0.00 0.00 0.01 0.11 -0.03 0.07 0.03 -0.05 0.06 4 6 -0.01 0.00 0.00 -0.17 0.04 -0.06 -0.17 0.00 -0.02 5 6 0.01 -0.01 0.00 0.17 -0.08 0.07 0.11 -0.01 0.04 6 6 0.00 0.00 -0.01 -0.11 0.02 -0.10 -0.11 0.02 0.07 7 7 -0.01 0.00 0.00 -0.10 0.03 -0.03 -0.04 -0.05 0.08 8 8 0.01 0.00 0.00 0.08 0.03 0.01 -0.01 0.01 0.08 9 6 0.00 -0.01 0.00 -0.02 -0.09 0.00 0.02 -0.01 -0.27 10 7 0.00 0.00 0.00 0.05 -0.07 0.02 0.00 0.01 -0.04 11 6 0.00 0.00 0.00 0.08 0.03 -0.10 -0.05 -0.02 0.44 12 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.08 0.06 -0.07 13 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.05 0.07 -0.10 14 6 0.00 0.00 0.00 0.02 0.01 0.01 0.02 0.02 0.00 15 8 0.00 0.00 0.00 -0.06 -0.03 0.02 0.00 0.07 -0.11 16 6 -0.01 0.01 0.00 -0.04 0.16 -0.01 0.06 -0.07 0.05 17 8 -0.01 0.00 0.00 0.02 -0.05 0.02 -0.02 0.00 -0.14 18 6 -0.01 0.00 0.00 -0.08 0.04 0.04 0.14 -0.02 -0.05 19 7 0.00 0.00 0.00 0.03 0.04 0.00 -0.07 -0.03 0.00 20 6 0.00 -0.01 0.00 0.01 -0.07 -0.01 0.00 0.05 0.03 21 6 0.02 -0.08 0.01 0.00 0.03 0.01 -0.01 -0.02 -0.04 22 6 -0.01 0.12 -0.01 0.01 -0.02 0.00 -0.03 0.01 0.00 23 6 0.01 -0.08 -0.01 0.00 0.03 0.00 0.00 -0.02 0.01 24 6 -0.02 0.15 -0.02 0.00 -0.02 0.00 0.00 0.01 0.02 25 6 0.00 -0.08 0.01 -0.01 0.03 0.00 0.03 -0.01 0.00 26 6 -0.02 0.14 0.00 0.01 -0.02 0.01 -0.02 0.00 -0.03 27 1 0.01 0.00 0.01 0.26 -0.06 0.11 0.11 -0.12 0.14 28 1 0.02 0.00 0.01 0.36 -0.09 0.15 0.23 -0.16 0.15 29 1 -0.01 0.00 -0.01 -0.24 0.06 -0.15 -0.14 0.00 0.07 30 1 -0.01 0.00 0.01 -0.17 -0.08 0.13 -0.05 0.01 -0.02 31 1 0.00 0.00 0.00 -0.10 0.02 -0.01 -0.02 0.05 -0.07 32 1 0.00 0.01 -0.01 0.05 0.14 -0.21 0.11 0.15 -0.25 33 1 0.00 0.00 0.00 0.08 0.03 -0.03 0.09 0.08 -0.13 34 1 0.00 -0.01 0.01 -0.05 -0.11 0.17 0.05 0.03 -0.06 35 1 0.00 0.00 0.00 0.07 0.02 -0.02 0.08 0.07 -0.11 36 1 0.01 0.01 0.00 0.10 0.12 0.01 0.03 0.03 0.04 37 1 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.04 -0.02 0.01 38 1 0.00 0.00 0.00 -0.09 0.01 -0.02 0.05 0.06 0.04 39 1 0.01 0.00 0.00 0.09 -0.12 -0.12 0.10 0.08 0.06 40 1 -0.03 0.00 0.01 -0.29 -0.08 0.21 0.28 0.06 -0.15 41 1 0.07 -0.49 0.03 0.00 0.03 0.01 0.00 0.02 -0.04 42 1 0.08 -0.53 0.03 -0.01 0.01 0.01 0.02 0.03 -0.02 43 1 0.04 -0.17 0.01 0.01 -0.07 0.00 -0.04 0.07 0.01 44 1 0.08 -0.57 0.04 -0.01 0.02 -0.01 0.02 0.05 0.01 45 1 0.04 -0.15 0.01 0.03 -0.06 0.00 -0.07 0.06 0.00 43 44 45 A A A Frequencies -- 745.4161 754.6501 767.7949 Red. masses -- 5.3036 8.2391 3.1059 Frc consts -- 1.7363 2.7645 1.0788 IR Inten -- 12.0893 15.6474 5.7915 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.11 -0.07 -0.03 -0.10 0.06 -0.03 -0.01 -0.01 2 6 -0.02 0.01 0.02 -0.03 -0.01 -0.04 0.02 0.00 0.00 3 6 0.10 0.05 -0.14 -0.02 -0.06 0.09 -0.04 0.02 0.05 4 6 -0.01 0.10 -0.13 -0.09 -0.04 0.04 0.12 -0.03 0.08 5 6 0.05 -0.04 0.02 0.04 0.04 0.03 -0.07 0.00 -0.04 6 6 0.04 0.05 -0.14 -0.08 0.03 0.14 0.04 -0.06 -0.02 7 7 0.02 0.06 0.00 0.01 -0.05 -0.23 -0.04 0.05 -0.03 8 8 -0.01 -0.01 -0.05 0.03 0.03 -0.17 0.03 0.02 0.00 9 6 0.01 0.04 0.20 -0.11 -0.08 0.59 -0.01 -0.03 0.02 10 7 0.01 0.01 -0.11 0.03 0.02 -0.18 0.04 -0.05 -0.04 11 6 -0.05 -0.06 0.25 0.01 0.02 0.09 0.03 -0.02 0.16 12 6 -0.12 -0.14 0.19 0.08 0.08 -0.11 0.01 0.03 -0.05 13 6 -0.11 -0.11 0.16 0.07 0.08 -0.12 0.00 0.00 0.00 14 6 -0.03 -0.03 -0.02 0.03 0.02 -0.01 -0.01 -0.02 -0.01 15 8 0.02 -0.01 -0.06 -0.01 0.04 -0.01 -0.03 -0.03 -0.04 16 6 0.02 -0.01 0.03 0.02 -0.05 0.01 -0.03 0.14 0.01 17 8 0.00 0.00 -0.10 -0.02 -0.01 0.00 0.02 -0.04 -0.13 18 6 0.06 0.00 -0.01 0.03 -0.03 -0.02 -0.05 0.08 0.06 19 7 -0.03 -0.01 0.01 0.00 -0.01 0.00 0.02 0.03 0.01 20 6 0.01 0.01 0.02 -0.01 0.02 0.00 0.02 -0.03 0.02 21 6 -0.01 -0.01 -0.02 0.00 -0.02 0.00 -0.02 0.06 -0.02 22 6 -0.01 0.00 0.00 0.00 0.03 0.00 0.01 -0.12 0.01 23 6 0.00 0.00 0.01 0.00 -0.02 0.00 -0.02 0.07 0.01 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 25 6 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.09 -0.01 26 6 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.02 27 1 0.10 0.12 -0.14 0.04 -0.12 0.09 -0.12 0.00 0.00 28 1 0.23 0.15 -0.17 -0.02 -0.18 0.15 -0.28 0.04 0.00 29 1 0.01 0.12 -0.18 -0.05 0.01 0.16 0.01 -0.06 -0.02 30 1 -0.18 -0.15 0.27 0.07 0.07 -0.13 0.11 0.07 -0.10 31 1 -0.13 -0.09 0.16 0.00 0.02 -0.08 0.09 0.03 -0.05 32 1 -0.12 -0.08 0.16 0.10 0.09 -0.19 -0.01 -0.05 0.08 33 1 -0.07 -0.10 0.13 0.08 0.08 -0.11 0.00 0.00 0.01 34 1 -0.11 -0.14 0.19 0.07 0.08 -0.09 0.00 0.01 0.00 35 1 -0.10 -0.13 0.17 0.10 0.11 -0.15 0.01 0.01 0.00 36 1 -0.06 -0.06 0.01 0.03 0.03 0.03 0.05 0.07 0.03 37 1 -0.08 -0.07 0.00 -0.07 -0.02 0.01 -0.11 -0.03 -0.01 38 1 0.05 0.00 0.03 0.10 0.06 0.04 -0.06 0.01 0.01 39 1 0.05 0.03 0.03 -0.07 0.06 0.06 0.09 -0.14 -0.15 40 1 0.10 0.02 -0.04 0.11 0.04 -0.13 -0.22 -0.08 0.32 41 1 0.00 0.00 -0.02 0.00 0.01 0.00 0.01 -0.05 0.00 42 1 0.01 0.01 0.00 0.00 0.03 -0.01 0.03 -0.13 0.02 43 1 -0.02 0.02 0.01 -0.01 0.09 -0.01 0.03 -0.41 0.03 44 1 0.01 0.02 0.00 -0.01 0.06 0.00 0.07 -0.33 0.02 45 1 -0.04 0.02 0.00 -0.01 0.08 0.00 0.02 -0.36 0.02 46 47 48 A A A Frequencies -- 783.1113 792.9804 811.1119 Red. masses -- 2.1849 6.0499 6.4095 Frc consts -- 0.7894 2.2414 2.4845 IR Inten -- 31.0926 16.0318 15.8066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.08 0.04 -0.02 -0.12 -0.07 2 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 3 6 -0.01 0.01 0.02 0.03 -0.05 -0.15 -0.04 0.10 0.16 4 6 0.06 -0.01 0.04 0.12 -0.09 -0.04 -0.03 0.14 0.09 5 6 -0.03 0.00 -0.02 -0.03 0.05 -0.01 0.00 -0.05 0.01 6 6 0.02 -0.03 -0.02 0.03 0.11 0.12 -0.01 -0.15 -0.16 7 7 -0.03 0.04 -0.01 -0.09 -0.11 -0.02 0.08 0.17 0.02 8 8 0.02 0.01 0.00 0.00 0.09 0.01 -0.05 -0.02 -0.01 9 6 -0.01 -0.02 -0.01 -0.15 -0.16 -0.05 0.05 0.12 0.03 10 7 0.03 -0.04 -0.01 0.07 -0.10 -0.02 0.00 0.02 -0.02 11 6 0.03 -0.01 0.05 0.16 0.07 0.13 0.01 -0.07 0.10 12 6 0.00 0.01 -0.02 -0.07 -0.05 0.09 0.07 0.06 -0.11 13 6 -0.01 -0.01 0.01 0.02 0.02 -0.03 -0.04 -0.05 0.07 14 6 -0.01 -0.01 0.00 0.03 0.02 0.00 -0.11 -0.08 -0.03 15 8 -0.02 -0.02 -0.02 -0.08 0.04 -0.03 0.02 -0.09 -0.03 16 6 -0.02 0.10 0.00 0.01 0.11 -0.09 0.04 0.11 -0.07 17 8 0.01 -0.02 -0.06 -0.01 -0.05 0.25 -0.02 -0.04 0.27 18 6 -0.04 0.01 0.03 0.12 0.01 -0.18 0.14 0.01 -0.21 19 7 0.02 0.01 0.01 -0.12 0.00 -0.02 -0.11 0.00 -0.02 20 6 0.02 -0.08 0.01 -0.04 -0.01 -0.02 -0.05 0.00 -0.02 21 6 0.01 -0.08 0.00 0.02 0.01 0.03 0.02 0.01 0.02 22 6 -0.03 0.18 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 23 6 0.01 -0.08 0.01 0.01 0.01 -0.05 0.01 0.00 -0.04 24 6 0.00 -0.01 0.00 0.02 0.00 -0.05 0.02 0.00 -0.04 25 6 0.02 -0.11 0.01 -0.04 0.00 0.01 -0.04 0.00 0.01 26 6 0.00 0.00 0.00 0.03 0.01 0.05 0.03 0.01 0.04 27 1 -0.07 0.01 0.00 -0.05 0.12 -0.12 0.01 -0.16 0.13 28 1 -0.15 0.03 -0.01 -0.12 0.11 -0.26 0.03 -0.08 0.28 29 1 -0.02 -0.02 -0.04 -0.08 0.12 0.09 0.13 -0.13 -0.15 30 1 0.05 0.03 -0.04 0.02 -0.02 0.03 0.02 0.04 -0.07 31 1 0.05 0.02 -0.03 -0.02 -0.09 0.12 0.07 0.10 -0.14 32 1 -0.01 -0.03 0.05 -0.08 -0.12 0.19 0.08 0.10 -0.15 33 1 0.00 0.00 0.01 0.05 0.03 -0.08 -0.07 -0.06 0.12 34 1 -0.01 -0.01 0.02 0.02 -0.01 -0.03 -0.04 -0.02 0.06 35 1 0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.05 -0.03 0.06 36 1 0.04 0.05 0.01 0.20 0.25 0.06 -0.16 -0.14 -0.03 37 1 -0.07 -0.01 -0.01 -0.17 0.03 -0.03 -0.07 -0.09 -0.01 38 1 -0.05 0.00 0.00 -0.15 0.05 0.00 -0.04 -0.07 -0.01 39 1 0.10 -0.02 0.01 0.26 -0.07 -0.26 0.28 -0.04 -0.26 40 1 -0.19 -0.03 0.06 0.03 -0.08 -0.05 0.08 -0.05 -0.11 41 1 0.00 0.05 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 42 1 -0.02 0.10 0.00 0.01 -0.01 -0.05 0.01 0.00 -0.05 43 1 -0.09 0.53 -0.03 0.09 0.00 -0.02 0.08 0.00 -0.02 44 1 -0.08 0.50 -0.03 -0.04 -0.01 0.00 -0.03 -0.01 0.00 45 1 -0.08 0.48 -0.03 0.09 0.01 0.01 0.08 0.01 0.01 49 50 51 A A A Frequencies -- 834.3030 858.4198 865.1400 Red. masses -- 1.2919 1.2700 8.0637 Frc consts -- 0.5298 0.5514 3.5560 IR Inten -- 11.0911 1.2089 83.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.01 2 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 4 6 0.04 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.01 5 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.08 0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 7 7 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.03 -0.02 8 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.06 0.00 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 10 7 0.01 -0.01 0.00 -0.01 0.01 0.00 0.07 -0.07 0.04 11 6 0.01 0.00 0.01 -0.01 -0.01 0.00 0.19 0.09 -0.10 12 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 14 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.09 -0.09 -0.02 15 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.02 16 6 0.00 0.02 0.00 -0.01 0.00 -0.02 0.15 0.00 0.43 17 8 0.00 0.00 -0.01 0.01 0.00 0.00 -0.27 -0.03 -0.03 18 6 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.25 0.00 0.13 19 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.25 20 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.07 0.01 -0.20 21 6 0.00 0.00 0.00 0.01 -0.07 0.01 -0.02 -0.03 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 23 6 0.00 0.00 0.00 -0.01 0.09 -0.01 -0.02 0.02 0.05 24 6 0.00 0.00 0.00 -0.01 0.06 -0.01 -0.06 0.02 0.08 25 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.01 26 6 0.00 0.00 0.00 0.01 -0.07 0.01 -0.03 -0.03 -0.05 27 1 0.59 -0.17 0.21 -0.01 0.01 -0.01 0.01 -0.03 0.01 28 1 0.12 -0.03 0.02 0.03 -0.01 0.01 -0.10 0.03 -0.02 29 1 0.59 -0.18 0.25 -0.02 0.00 0.00 0.05 0.00 -0.01 30 1 -0.09 -0.05 0.07 0.00 0.00 0.00 -0.01 0.00 0.01 31 1 -0.07 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 32 1 0.02 0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.10 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 34 1 0.04 0.09 -0.14 0.00 0.00 0.00 -0.01 -0.02 0.02 35 1 -0.09 0.00 0.03 0.00 0.00 0.00 -0.01 -0.02 0.02 36 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.06 0.12 0.01 37 1 -0.01 0.00 0.00 0.02 0.00 0.00 -0.24 -0.05 -0.06 38 1 -0.01 0.00 0.00 0.02 0.00 0.00 -0.28 -0.08 -0.04 39 1 0.02 -0.02 -0.02 0.01 -0.01 -0.02 0.02 0.03 0.15 40 1 -0.04 -0.01 0.04 -0.02 0.00 0.01 0.25 0.03 0.07 41 1 0.00 0.00 0.00 -0.07 0.45 -0.03 -0.05 0.13 -0.05 42 1 0.00 -0.01 0.00 0.09 -0.55 0.03 0.02 -0.15 0.06 43 1 0.00 0.01 0.00 0.07 -0.42 0.02 -0.12 -0.16 0.05 44 1 0.00 0.02 0.00 -0.02 0.09 0.00 0.03 0.02 -0.05 45 1 0.00 0.01 0.00 -0.08 0.50 -0.03 -0.11 0.13 -0.02 52 53 54 A A A Frequencies -- 899.2262 912.8881 928.6399 Red. masses -- 1.5776 2.2921 5.7440 Frc consts -- 0.7516 1.1254 2.9185 IR Inten -- 4.0549 20.0118 105.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 -0.01 -0.08 -0.03 -0.02 -0.12 -0.06 2 6 0.00 -0.02 0.01 0.02 0.02 -0.01 0.03 0.05 -0.02 3 6 -0.13 0.01 -0.04 -0.07 0.09 -0.02 0.02 0.10 0.01 4 6 0.03 -0.05 0.00 0.05 0.03 0.02 0.03 0.07 0.02 5 6 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.03 0.04 6 6 0.03 0.01 0.03 0.02 -0.03 -0.01 0.00 -0.03 -0.03 7 7 0.03 -0.03 -0.01 0.00 0.00 0.01 -0.05 -0.02 -0.01 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.03 0.01 0.00 9 6 0.01 0.02 0.01 -0.05 -0.02 -0.01 -0.05 -0.09 0.00 10 7 -0.02 0.03 0.00 0.06 -0.07 0.01 -0.01 -0.04 -0.01 11 6 -0.02 -0.02 0.01 0.09 0.06 -0.01 -0.04 0.00 0.01 12 6 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.03 -0.01 13 6 0.03 0.00 -0.02 -0.01 -0.02 0.04 -0.04 -0.02 0.07 14 6 -0.01 0.01 0.00 -0.01 -0.04 0.00 0.08 0.04 0.01 15 8 0.02 -0.02 0.00 -0.05 0.04 0.01 0.00 0.03 0.00 16 6 -0.01 0.03 0.01 0.04 -0.04 0.01 -0.11 -0.04 -0.11 17 8 0.00 -0.01 0.02 0.02 0.02 -0.06 0.21 0.03 0.06 18 6 0.02 0.07 0.04 -0.08 -0.09 -0.06 0.05 -0.05 0.31 19 7 -0.03 0.01 -0.05 0.03 -0.01 0.09 -0.25 -0.04 -0.25 20 6 0.02 -0.04 -0.02 -0.04 0.05 0.04 0.04 0.03 -0.03 21 6 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 -0.02 0.00 22 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 0.02 0.00 23 6 0.00 0.01 0.00 0.01 -0.03 -0.01 0.00 -0.03 0.00 24 6 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.01 0.01 25 6 0.01 -0.01 0.00 -0.01 0.03 0.00 0.01 0.03 0.00 26 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 -0.01 -0.01 27 1 -0.04 0.05 -0.04 -0.03 -0.08 -0.01 -0.03 -0.14 0.01 28 1 0.77 -0.25 0.25 0.60 -0.10 0.19 0.04 0.10 0.01 29 1 -0.23 0.05 -0.05 -0.09 0.11 -0.12 0.09 0.12 -0.10 30 1 0.01 0.00 0.02 0.04 0.02 -0.07 0.05 0.03 -0.12 31 1 0.02 0.00 0.00 -0.01 -0.03 0.03 -0.04 -0.07 0.06 32 1 -0.02 -0.02 0.04 0.02 -0.01 -0.03 0.04 0.00 -0.08 33 1 -0.08 -0.03 0.05 -0.07 -0.04 0.02 0.00 -0.01 -0.05 34 1 0.04 0.11 -0.12 0.00 0.02 -0.06 -0.03 -0.09 0.03 35 1 -0.04 0.05 -0.02 -0.10 -0.07 0.09 -0.09 -0.15 0.14 36 1 -0.06 -0.06 -0.01 0.15 0.17 0.04 0.12 0.10 0.03 37 1 0.05 0.00 0.01 -0.18 -0.01 -0.05 0.02 0.05 0.00 38 1 0.06 0.00 0.00 -0.19 -0.02 -0.01 0.02 0.05 0.01 39 1 0.14 -0.08 -0.10 -0.24 0.11 0.14 0.06 0.13 0.50 40 1 -0.07 -0.02 0.20 0.01 0.05 -0.30 0.18 0.11 0.05 41 1 0.00 -0.09 0.00 0.00 0.15 0.01 -0.07 0.14 -0.03 42 1 0.01 -0.05 0.01 -0.02 0.14 -0.02 -0.04 0.17 -0.01 43 1 -0.03 0.08 0.00 0.06 -0.10 -0.01 0.00 -0.09 0.01 44 1 -0.01 0.09 -0.01 0.02 -0.16 0.03 0.04 -0.16 0.00 45 1 0.00 -0.02 0.00 0.02 0.03 0.00 -0.02 0.06 -0.01 55 56 57 A A A Frequencies -- 935.4798 945.8647 967.1539 Red. masses -- 1.4882 5.4519 1.3240 Frc consts -- 0.7673 2.8738 0.7297 IR Inten -- 2.0717 32.6672 0.5188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.05 0.12 0.06 -0.10 0.05 -0.03 2 6 0.01 0.02 -0.01 -0.03 -0.06 0.02 -0.01 0.00 0.00 3 6 0.01 0.03 0.00 0.00 -0.10 0.03 0.02 -0.02 0.01 4 6 0.00 0.02 0.00 -0.08 -0.03 -0.03 -0.02 0.01 -0.01 5 6 0.00 0.01 0.01 0.01 -0.03 -0.04 0.01 -0.01 0.00 6 6 0.00 -0.01 -0.01 -0.03 0.03 0.03 0.09 -0.03 0.04 7 7 0.00 -0.01 0.00 0.14 0.01 0.00 0.00 0.02 0.00 8 8 0.00 0.01 0.00 -0.10 0.02 -0.01 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 0.02 0.13 0.01 0.01 0.01 0.00 10 7 0.01 -0.02 0.00 0.07 0.03 0.02 0.00 0.00 0.00 11 6 0.01 0.02 0.00 0.17 0.05 -0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 -0.04 -0.01 -0.02 0.00 -0.01 13 6 -0.01 0.00 0.02 0.02 0.01 -0.08 0.02 0.00 0.00 14 6 0.01 0.00 0.00 -0.14 -0.11 -0.03 -0.01 0.00 0.00 15 8 -0.01 0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 16 6 0.01 -0.03 0.00 0.17 0.02 0.04 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 0.22 0.03 -0.06 0.01 0.00 0.00 18 6 -0.01 -0.01 0.00 -0.11 -0.02 0.07 0.00 -0.02 0.00 19 7 -0.01 0.00 0.00 -0.24 -0.04 -0.03 -0.01 0.00 0.00 20 6 -0.01 0.03 0.01 -0.07 0.00 0.06 0.00 0.01 0.00 21 6 -0.01 0.08 0.00 0.01 0.01 0.02 0.00 0.00 0.00 22 6 0.01 -0.07 0.01 -0.06 -0.01 0.01 0.00 0.00 0.00 23 6 -0.02 0.11 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 24 6 0.01 -0.04 0.00 0.04 0.00 -0.07 0.00 0.00 0.00 25 6 0.02 -0.09 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 26 6 0.00 0.03 0.00 0.04 0.01 0.05 0.00 0.00 0.00 27 1 -0.02 -0.04 0.00 -0.11 0.18 -0.06 0.63 -0.18 0.24 28 1 0.01 0.04 0.00 -0.23 -0.09 -0.02 -0.13 0.01 -0.03 29 1 0.03 0.04 -0.03 0.03 -0.17 0.15 -0.59 0.16 -0.22 30 1 0.01 0.01 -0.04 -0.11 -0.05 0.20 0.05 0.03 -0.01 31 1 -0.02 -0.03 0.02 0.05 0.12 -0.11 0.07 0.01 -0.01 32 1 0.02 0.00 -0.03 -0.04 0.05 0.06 -0.03 -0.06 0.09 33 1 0.00 0.00 -0.02 0.01 0.01 0.10 -0.06 -0.02 0.03 34 1 -0.01 -0.03 0.01 0.01 0.07 0.05 0.02 0.06 -0.07 35 1 -0.03 -0.05 0.05 0.15 0.20 -0.20 -0.03 0.02 0.00 36 1 0.05 0.05 0.01 -0.09 -0.04 -0.02 -0.01 -0.01 0.00 37 1 -0.04 0.01 -0.01 -0.18 -0.09 -0.05 0.00 0.00 0.00 38 1 -0.04 0.00 0.00 -0.19 -0.10 -0.03 0.00 0.00 0.00 39 1 -0.08 0.01 0.02 -0.27 0.01 0.09 -0.01 0.02 0.04 40 1 0.05 0.01 -0.02 -0.23 -0.01 0.03 0.01 0.01 -0.03 41 1 0.07 -0.44 0.03 0.02 -0.03 0.03 0.00 -0.01 0.00 42 1 0.09 -0.58 0.04 0.00 -0.04 -0.05 0.00 -0.02 0.00 43 1 -0.03 0.21 -0.02 0.11 0.01 -0.04 0.00 0.00 0.00 44 1 -0.08 0.54 -0.03 -0.01 0.04 0.02 0.00 0.02 0.00 45 1 0.03 -0.16 0.01 0.07 0.01 0.03 0.00 -0.01 0.00 58 59 60 A A A Frequencies -- 979.0523 985.5251 1004.9612 Red. masses -- 1.3497 2.1956 1.2770 Frc consts -- 0.7623 1.2564 0.7599 IR Inten -- 0.1252 21.0198 0.4075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.10 -0.05 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 -0.04 -0.04 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.05 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.06 -0.11 0.00 0.00 -0.01 0.00 8 8 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.03 0.05 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.05 0.03 0.00 0.01 0.01 13 6 0.00 0.00 0.00 -0.01 0.04 0.06 0.00 0.01 0.01 14 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.09 -0.03 0.06 0.01 0.01 0.01 17 8 0.00 0.00 0.00 0.02 0.01 -0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.12 -0.04 0.00 0.00 0.00 19 7 0.00 0.00 0.00 -0.05 0.01 0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.08 0.02 0.00 -0.01 0.00 21 6 0.01 -0.09 0.01 0.00 0.00 0.00 0.01 -0.06 0.00 22 6 0.00 0.02 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 23 6 -0.01 0.06 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 24 6 0.02 -0.10 0.01 0.01 0.00 -0.02 -0.01 0.05 -0.01 25 6 -0.01 0.05 0.00 -0.01 0.02 0.00 0.01 -0.08 0.01 26 6 -0.01 0.06 0.00 0.01 -0.02 0.02 -0.01 0.10 0.00 27 1 0.00 0.00 0.00 0.05 -0.13 -0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.06 0.16 -0.08 0.00 0.00 -0.01 29 1 0.00 0.00 0.00 0.00 0.17 -0.11 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 0.05 0.01 -0.22 0.01 0.00 -0.03 31 1 0.00 0.00 0.00 -0.16 -0.22 0.21 -0.02 -0.03 0.03 32 1 0.00 0.00 0.00 0.08 -0.03 -0.18 0.01 -0.01 -0.02 33 1 0.00 0.00 0.00 0.09 0.06 -0.27 0.01 0.01 -0.04 34 1 0.00 0.00 0.00 0.00 -0.12 -0.08 0.00 -0.01 -0.02 35 1 0.00 0.00 0.00 -0.15 -0.27 0.23 -0.02 -0.04 0.03 36 1 0.00 0.00 0.00 -0.11 -0.10 -0.03 -0.03 -0.03 -0.01 37 1 0.00 0.00 0.00 0.07 0.00 0.02 0.02 0.00 0.01 38 1 0.00 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 39 1 0.01 0.00 0.01 -0.07 -0.17 -0.34 0.02 0.00 0.00 40 1 -0.01 0.00 0.00 -0.13 -0.08 0.31 -0.03 0.00 0.01 41 1 -0.08 0.50 -0.03 0.01 -0.01 0.01 -0.07 0.42 -0.03 42 1 0.06 -0.37 0.02 -0.01 0.07 -0.02 -0.03 0.17 -0.01 43 1 -0.09 0.60 -0.04 0.02 0.04 -0.02 0.06 -0.37 0.02 44 1 0.05 -0.30 0.02 0.02 -0.12 0.02 -0.08 0.49 -0.03 45 1 0.05 -0.33 0.02 0.00 0.11 0.01 0.10 -0.59 0.04 61 62 63 A A A Frequencies -- 1016.3486 1023.6342 1035.8222 Red. masses -- 6.1019 1.9286 3.0945 Frc consts -- 3.7136 1.1906 1.9562 IR Inten -- 0.9024 1.8808 19.5663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.06 -0.03 0.00 0.03 0.03 2 6 0.00 0.00 0.00 0.03 0.00 -0.05 -0.01 -0.01 0.01 3 6 0.00 -0.01 -0.01 0.03 0.13 0.07 0.01 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.02 6 6 0.00 0.00 -0.01 -0.01 0.06 0.07 0.00 -0.05 -0.03 7 7 0.00 0.00 0.00 0.01 -0.05 0.00 0.06 -0.01 0.02 8 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.04 0.09 0.01 10 7 0.00 0.00 0.00 -0.02 -0.02 0.00 0.06 -0.06 0.00 11 6 0.01 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.02 0.03 12 6 0.00 0.01 0.01 0.00 -0.06 -0.04 0.01 0.06 0.04 13 6 0.00 0.01 0.00 -0.03 -0.10 -0.03 0.00 -0.03 -0.03 14 6 -0.01 0.00 0.00 0.04 0.01 0.01 0.01 -0.07 -0.01 15 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.04 0.00 16 6 0.00 0.00 -0.02 0.02 -0.06 0.03 -0.01 -0.09 -0.13 17 8 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.05 0.00 0.06 18 6 0.00 0.00 0.00 0.00 0.07 -0.03 -0.07 0.06 0.00 19 7 0.02 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.01 20 6 0.01 0.00 -0.01 0.02 -0.05 0.02 0.14 -0.03 0.04 21 6 -0.14 0.00 0.38 0.00 -0.01 0.01 0.02 -0.01 -0.02 22 6 0.01 0.00 -0.01 0.00 0.02 0.00 0.15 0.04 -0.01 23 6 -0.21 -0.06 -0.33 -0.01 -0.01 -0.01 0.02 0.00 -0.01 24 6 -0.02 0.01 0.08 0.00 0.00 0.00 -0.05 0.00 0.14 25 6 0.36 0.05 -0.05 0.01 0.00 0.00 -0.05 -0.01 0.02 26 6 -0.04 -0.01 -0.06 -0.01 0.01 -0.01 -0.09 -0.02 -0.14 27 1 0.00 0.00 0.01 0.05 -0.06 -0.08 -0.02 0.02 0.14 28 1 0.00 -0.02 0.00 0.01 0.25 0.01 -0.03 0.02 -0.05 29 1 0.00 -0.01 0.00 0.02 0.18 0.02 -0.07 -0.12 -0.01 30 1 0.01 0.00 -0.03 -0.08 -0.03 0.27 0.04 0.01 -0.22 31 1 -0.02 -0.03 0.03 0.17 0.24 -0.24 -0.18 -0.21 0.21 32 1 0.01 -0.01 -0.02 -0.08 0.06 0.17 0.09 -0.02 -0.20 33 1 0.01 0.01 -0.04 -0.14 -0.12 0.41 -0.03 -0.03 0.12 34 1 0.00 -0.01 -0.02 -0.06 0.09 0.21 -0.01 0.05 0.05 35 1 -0.02 -0.03 0.02 0.16 0.28 -0.24 0.07 0.12 -0.11 36 1 -0.01 -0.01 0.00 0.07 0.06 0.01 0.24 0.23 0.06 37 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.25 -0.02 -0.07 38 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.25 -0.01 0.00 39 1 0.01 0.01 0.01 -0.09 -0.10 -0.22 -0.30 -0.10 -0.18 40 1 0.00 0.00 -0.01 0.01 -0.04 0.18 -0.10 -0.02 0.13 41 1 -0.08 0.02 0.42 -0.01 0.06 0.00 0.06 0.06 -0.01 42 1 -0.13 -0.03 -0.41 -0.02 0.04 -0.02 0.03 0.04 -0.01 43 1 0.04 -0.01 0.08 0.01 -0.03 0.01 0.03 0.00 0.19 44 1 0.36 0.07 -0.06 0.01 0.03 0.01 -0.06 0.01 0.05 45 1 0.03 -0.01 -0.09 0.00 -0.05 0.00 -0.05 -0.05 -0.18 64 65 66 A A A Frequencies -- 1039.0467 1046.5219 1063.7438 Red. masses -- 1.5018 2.6569 2.7832 Frc consts -- 0.9553 1.7145 1.8555 IR Inten -- 4.4927 38.0935 9.3421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.00 -0.03 -0.01 0.00 0.04 0.02 2 6 0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 3 6 0.02 0.03 -0.03 0.00 0.04 0.01 -0.01 -0.04 -0.04 4 6 0.02 0.00 -0.01 0.02 -0.03 -0.01 0.02 0.04 0.03 5 6 -0.01 0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 0.02 6 6 -0.01 -0.05 -0.02 0.00 0.01 0.01 -0.01 -0.03 -0.03 7 7 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.05 0.05 -0.04 8 8 0.01 0.00 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 9 6 -0.01 -0.02 0.00 -0.04 -0.10 -0.01 0.01 0.00 0.00 10 7 -0.01 0.01 0.00 -0.04 0.10 0.00 -0.03 -0.06 0.00 11 6 0.00 0.00 -0.01 0.10 -0.01 0.00 -0.11 -0.02 -0.07 12 6 0.01 0.08 0.06 0.00 0.01 0.01 -0.01 0.02 -0.01 13 6 -0.01 -0.09 -0.06 0.00 -0.03 -0.01 -0.01 0.01 0.00 14 6 0.00 0.02 0.00 -0.07 0.07 0.00 0.08 0.01 0.01 15 8 0.00 -0.01 0.00 0.02 -0.06 0.00 0.01 0.02 0.01 16 6 0.00 0.01 0.03 0.03 0.11 0.05 -0.01 -0.02 0.17 17 8 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.09 0.01 -0.04 18 6 0.02 0.00 0.01 -0.02 -0.09 -0.04 0.07 0.03 -0.08 19 7 0.01 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.01 0.02 20 6 -0.05 0.00 -0.02 0.07 0.07 0.04 -0.08 -0.02 0.01 21 6 -0.01 0.00 0.01 0.03 0.01 -0.01 0.05 0.01 0.04 22 6 -0.05 -0.01 0.00 0.09 0.00 0.01 -0.08 -0.01 0.02 23 6 -0.01 0.00 0.01 0.01 0.01 -0.03 0.02 0.00 -0.07 24 6 0.02 0.00 -0.05 -0.02 0.00 0.12 0.03 0.01 0.08 25 6 0.02 0.00 -0.01 -0.06 -0.01 0.02 -0.11 -0.02 0.02 26 6 0.03 0.01 0.05 -0.06 -0.02 -0.13 0.00 0.00 -0.10 27 1 -0.06 0.01 0.21 -0.01 -0.02 -0.01 -0.01 0.03 0.09 28 1 0.05 0.12 -0.07 0.07 0.12 -0.02 0.00 -0.16 0.03 29 1 -0.04 -0.14 0.01 0.02 0.04 0.00 0.01 -0.11 0.01 30 1 0.09 0.03 -0.33 0.01 0.00 -0.03 0.07 0.04 -0.06 31 1 -0.22 -0.30 0.31 -0.02 -0.04 0.04 0.03 -0.03 0.02 32 1 0.12 -0.06 -0.24 0.01 -0.02 -0.01 -0.01 -0.06 0.05 33 1 -0.12 -0.10 0.37 -0.05 -0.04 0.12 0.05 0.03 -0.05 34 1 -0.03 0.12 0.16 -0.01 0.04 0.04 -0.01 -0.04 0.03 35 1 0.17 0.31 -0.27 0.03 0.08 -0.07 0.02 -0.02 0.00 36 1 -0.04 -0.04 -0.01 -0.39 -0.35 -0.09 0.19 0.16 0.04 37 1 0.05 0.01 0.01 0.30 -0.01 0.09 -0.06 0.04 -0.02 38 1 0.05 0.00 0.00 0.30 -0.01 -0.01 -0.07 0.03 0.01 39 1 0.09 0.02 0.03 -0.19 0.08 0.12 0.18 -0.03 -0.13 40 1 0.05 0.00 0.01 -0.21 0.01 -0.27 0.13 -0.02 0.04 41 1 -0.03 -0.01 0.00 0.16 0.00 0.05 0.36 0.07 0.18 42 1 -0.01 -0.01 0.01 0.07 -0.04 -0.06 0.26 0.04 -0.24 43 1 -0.03 -0.01 -0.07 0.14 0.05 0.20 0.35 0.06 0.22 44 1 0.02 0.00 -0.03 -0.07 -0.01 0.09 -0.12 -0.01 0.07 45 1 0.01 0.01 0.07 0.01 0.01 -0.20 0.25 0.02 -0.28 67 68 69 A A A Frequencies -- 1065.2864 1069.3425 1075.7145 Red. masses -- 1.5180 2.7511 1.5594 Frc consts -- 1.0150 1.8535 1.0632 IR Inten -- 4.5225 9.7236 17.8856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.00 -0.04 -0.02 -0.01 -0.01 -0.01 2 6 0.12 -0.04 0.04 -0.01 0.01 -0.01 0.03 -0.01 0.01 3 6 -0.03 0.01 -0.01 0.02 0.03 0.04 -0.01 0.01 0.01 4 6 0.00 -0.01 0.01 -0.02 -0.03 -0.03 -0.03 0.00 -0.02 5 6 -0.03 0.01 -0.01 -0.02 0.01 -0.02 0.12 -0.03 0.05 6 6 0.01 0.00 0.01 0.01 0.03 0.03 -0.04 0.01 -0.01 7 7 0.01 -0.01 0.00 0.05 -0.05 0.03 0.01 -0.01 0.01 8 8 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 10 7 0.00 0.00 0.00 0.03 0.03 0.00 0.01 0.01 0.00 11 6 0.01 0.00 0.00 0.06 0.01 0.05 0.02 0.01 0.01 12 6 0.04 -0.01 0.01 0.02 -0.02 0.01 -0.13 0.05 -0.05 13 6 -0.13 0.05 -0.05 0.01 -0.02 0.01 -0.04 0.01 -0.02 14 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.01 0.00 -0.13 0.01 -0.01 -0.03 17 8 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.01 -0.03 0.00 0.13 -0.01 0.00 0.02 19 7 0.01 0.00 0.00 0.12 0.01 -0.02 0.02 0.00 0.00 20 6 0.00 0.00 0.00 -0.13 -0.01 -0.09 -0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.02 0.01 0.08 0.00 0.00 0.01 22 6 0.00 0.00 0.00 -0.11 -0.02 -0.02 -0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.05 0.01 -0.02 0.01 0.00 0.00 24 6 0.00 0.00 0.00 0.02 0.01 0.07 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.11 -0.02 -0.02 -0.01 0.00 0.00 26 6 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 0.00 0.00 27 1 0.14 -0.04 0.05 0.01 -0.03 -0.08 0.05 -0.03 0.01 28 1 0.14 -0.05 0.04 -0.04 0.15 -0.04 0.07 0.03 0.01 29 1 -0.05 0.03 -0.02 -0.02 0.11 -0.02 0.16 -0.03 0.06 30 1 -0.12 -0.08 0.09 -0.10 -0.06 0.07 0.42 0.26 -0.27 31 1 -0.08 0.03 -0.02 -0.06 0.04 -0.02 0.30 -0.08 0.04 32 1 0.05 0.12 -0.14 0.03 0.09 -0.09 -0.17 -0.41 0.48 33 1 0.40 0.20 -0.17 -0.06 -0.04 0.06 0.10 0.05 -0.03 34 1 -0.19 -0.39 0.52 0.02 0.05 -0.04 -0.05 -0.10 0.15 35 1 0.35 -0.02 -0.12 -0.04 0.02 0.00 0.10 0.01 -0.04 36 1 -0.01 -0.01 0.00 -0.06 -0.04 -0.01 -0.03 -0.02 -0.01 37 1 0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 38 1 0.01 0.00 0.00 -0.02 -0.02 -0.01 0.00 -0.01 0.00 39 1 0.02 0.01 0.02 0.30 0.05 0.21 0.00 0.00 0.02 40 1 -0.01 0.01 -0.01 0.11 0.03 0.12 0.01 0.00 0.03 41 1 0.00 0.00 0.00 0.24 0.04 0.18 0.00 0.00 0.01 42 1 0.01 0.00 0.00 0.35 0.04 -0.23 0.03 0.00 -0.01 43 1 0.00 0.00 0.00 0.21 0.04 0.16 0.00 0.00 0.01 44 1 0.00 0.00 -0.01 -0.13 -0.03 -0.14 -0.01 0.00 -0.02 45 1 0.01 0.00 0.00 0.35 0.04 -0.27 0.03 0.00 -0.01 70 71 72 A A A Frequencies -- 1115.5603 1123.4749 1141.2456 Red. masses -- 1.6138 2.3722 4.2552 Frc consts -- 1.1833 1.7641 3.2653 IR Inten -- 2.8144 43.7599 20.8473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 0.01 0.07 0.04 2 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.03 0.03 -0.04 3 6 0.00 0.01 0.01 -0.01 0.04 0.09 0.03 -0.05 -0.09 4 6 -0.01 -0.02 -0.01 -0.02 -0.11 -0.07 -0.03 0.15 0.06 5 6 0.00 0.00 -0.01 0.03 0.01 -0.06 -0.03 -0.01 0.10 6 6 0.00 0.01 0.01 0.00 0.04 0.04 0.01 -0.04 -0.04 7 7 0.01 -0.01 0.01 0.07 -0.02 0.01 0.25 -0.13 0.03 8 8 0.00 0.00 0.00 -0.03 0.00 0.00 -0.08 0.06 -0.01 9 6 0.01 0.02 0.00 0.03 0.08 0.01 -0.12 -0.11 -0.02 10 7 0.01 0.00 0.00 -0.02 -0.04 -0.01 -0.12 -0.06 -0.04 11 6 0.00 0.00 0.01 -0.12 -0.04 -0.03 -0.07 -0.04 0.01 12 6 0.00 0.00 0.01 -0.02 0.01 0.04 0.01 -0.01 -0.06 13 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.03 0.03 14 6 0.00 -0.01 0.00 0.07 -0.03 0.01 0.11 0.06 0.04 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 16 6 -0.01 0.01 -0.02 0.00 0.14 0.05 0.12 0.13 -0.03 17 8 -0.02 0.00 0.01 0.01 -0.01 -0.01 -0.06 0.00 -0.01 18 6 0.01 0.00 0.02 0.02 -0.06 -0.02 -0.03 -0.02 0.04 19 7 0.03 0.00 -0.03 -0.02 -0.02 0.00 0.02 0.00 0.00 20 6 -0.02 0.00 -0.02 0.00 0.08 0.01 -0.01 0.04 -0.03 21 6 0.09 0.01 -0.05 -0.01 0.00 0.00 0.01 0.00 0.00 22 6 -0.03 0.00 0.06 0.03 -0.01 0.00 0.01 -0.01 0.00 23 6 -0.11 -0.02 -0.03 0.01 0.01 0.00 -0.01 0.00 0.00 24 6 0.06 0.00 -0.08 -0.02 0.00 0.01 0.00 0.00 0.00 25 6 0.01 0.01 0.09 0.01 0.00 -0.01 0.00 0.00 0.00 26 6 -0.05 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 -0.01 -0.04 0.08 -0.06 -0.26 -0.12 0.06 0.37 28 1 0.01 0.06 -0.01 0.04 0.31 -0.05 -0.18 -0.41 0.06 29 1 0.00 0.02 0.00 0.01 0.06 0.04 0.01 0.00 -0.06 30 1 0.00 0.00 -0.01 0.00 -0.01 -0.06 0.04 0.04 0.04 31 1 -0.01 -0.02 0.02 -0.10 -0.14 0.14 0.13 0.16 -0.17 32 1 0.00 -0.01 0.00 0.01 -0.06 -0.02 -0.03 0.05 0.05 33 1 0.00 0.00 0.00 0.02 0.02 -0.03 -0.03 -0.03 0.06 34 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 35 1 0.00 0.00 0.00 0.02 0.01 -0.02 -0.03 -0.02 0.03 36 1 0.02 0.02 0.01 0.25 0.21 0.05 0.15 0.10 -0.01 37 1 -0.03 0.00 -0.01 -0.15 0.04 -0.06 0.09 0.13 -0.01 38 1 -0.03 0.00 0.00 -0.18 0.01 0.01 -0.03 0.02 -0.02 39 1 0.08 0.02 0.05 0.37 0.11 0.18 0.05 0.06 0.13 40 1 -0.01 0.00 0.01 -0.46 -0.03 -0.23 -0.42 -0.01 -0.08 41 1 0.50 0.08 0.13 -0.11 -0.04 -0.04 0.03 0.00 0.01 42 1 -0.40 -0.05 0.17 0.03 0.00 -0.01 -0.06 -0.01 0.04 43 1 0.28 0.04 0.01 -0.06 -0.01 -0.01 0.02 0.00 0.01 44 1 0.06 0.04 0.56 0.00 -0.01 -0.07 0.00 0.00 0.03 45 1 -0.23 -0.03 0.09 0.00 0.01 0.00 -0.01 0.00 0.00 73 74 75 A A A Frequencies -- 1160.0706 1180.1117 1189.5470 Red. masses -- 1.2942 1.3632 1.1008 Frc consts -- 1.0262 1.1186 0.9177 IR Inten -- 0.2966 16.6941 0.0260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.03 0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.01 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.04 0.03 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.01 0.02 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 0.04 -0.07 0.00 0.00 0.00 7 7 -0.01 0.01 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.03 0.04 0.01 0.00 0.00 0.00 10 7 0.01 0.01 -0.07 0.02 0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 14 6 -0.02 -0.01 0.14 -0.02 -0.02 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.06 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.03 27 1 0.01 0.00 -0.03 -0.24 -0.06 0.57 -0.01 0.00 0.01 28 1 0.00 0.01 0.00 0.10 0.18 -0.14 0.01 0.02 -0.01 29 1 -0.01 -0.02 0.01 0.28 0.53 -0.28 0.01 0.02 -0.01 30 1 0.00 0.00 0.00 -0.01 -0.01 0.07 0.00 0.00 0.00 31 1 -0.01 -0.01 0.01 0.06 0.08 -0.10 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.02 0.03 0.04 0.00 0.00 0.00 33 1 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.04 -0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.02 0.05 -0.05 0.00 0.00 0.00 36 1 0.04 0.02 -0.29 0.01 0.01 -0.01 0.00 0.00 0.00 37 1 0.48 0.45 -0.08 -0.02 0.01 -0.01 0.00 0.00 0.00 38 1 -0.42 -0.42 -0.29 -0.05 -0.03 -0.01 0.00 0.00 0.00 39 1 -0.01 0.00 -0.01 0.18 0.02 0.03 -0.04 0.00 0.00 40 1 0.03 0.00 0.01 -0.13 -0.02 -0.02 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.18 0.03 0.08 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.01 0.09 43 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.44 0.08 0.19 44 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 -0.05 -0.66 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.05 0.29 76 77 78 A A A Frequencies -- 1206.8533 1211.0709 1231.7196 Red. masses -- 1.8327 1.1599 1.9336 Frc consts -- 1.5727 1.0023 1.7284 IR Inten -- 16.4835 0.9327 1.4011 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.00 -0.01 0.00 0.03 0.06 -0.03 2 6 0.06 0.07 -0.10 -0.01 -0.01 0.02 -0.03 -0.04 0.05 3 6 0.02 0.02 -0.03 0.00 0.00 0.01 0.03 0.00 -0.08 4 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 0.00 0.08 5 6 -0.02 -0.03 0.04 0.00 0.01 -0.01 -0.10 -0.09 0.17 6 6 -0.02 -0.01 0.05 0.00 0.00 -0.01 -0.02 -0.05 0.01 7 7 -0.04 -0.07 -0.02 0.01 0.01 0.00 -0.02 -0.01 -0.01 8 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.04 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 10 7 0.05 0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 11 6 0.04 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.04 0.03 -0.07 13 6 -0.03 -0.03 0.04 0.01 0.01 -0.01 0.01 0.01 -0.01 14 6 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 15 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.09 0.03 0.01 0.02 -0.01 0.02 -0.01 0.00 17 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 0.00 19 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.05 0.01 0.02 0.00 0.00 0.00 0.01 0.00 21 6 0.02 0.00 0.00 0.04 0.01 0.02 0.00 0.00 0.00 22 6 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 23 6 0.02 0.00 -0.01 0.05 0.01 -0.03 0.00 0.00 0.00 24 6 -0.02 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 6 -0.03 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 27 1 0.01 0.04 0.01 0.00 -0.01 -0.01 0.21 0.08 -0.47 28 1 -0.14 -0.29 0.10 0.02 0.05 -0.02 0.28 0.58 -0.34 29 1 -0.07 -0.11 0.10 0.01 0.02 -0.02 -0.02 -0.04 0.01 30 1 0.02 0.02 -0.03 0.00 0.00 0.01 0.08 0.05 -0.09 31 1 0.03 0.02 -0.02 0.00 0.00 0.00 0.10 0.13 -0.14 32 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.04 0.07 -0.10 33 1 -0.05 -0.04 0.09 0.01 0.01 -0.02 0.02 0.01 -0.07 34 1 -0.03 -0.04 0.07 0.01 0.01 -0.01 0.02 0.02 -0.05 35 1 -0.05 -0.06 0.06 0.01 0.01 -0.01 0.02 0.04 -0.03 36 1 -0.06 -0.04 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 37 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 39 1 0.71 0.04 0.05 -0.14 -0.01 -0.01 0.01 0.01 0.01 40 1 -0.39 -0.05 -0.02 0.05 0.01 -0.01 -0.15 -0.02 0.00 41 1 0.10 0.01 0.04 0.45 0.08 0.20 0.00 0.00 0.00 42 1 0.07 0.02 -0.05 0.41 0.04 -0.29 0.01 0.00 -0.01 43 1 -0.14 -0.03 -0.05 -0.46 -0.08 -0.20 0.00 0.00 0.00 44 1 0.00 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 0.00 45 1 -0.19 -0.02 0.12 -0.35 -0.04 0.26 0.01 0.00 0.00 79 80 81 A A A Frequencies -- 1249.2508 1258.5332 1300.7296 Red. masses -- 2.5183 2.8061 2.8409 Frc consts -- 2.3156 2.6187 2.8319 IR Inten -- 25.9835 19.0102 75.6118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 -0.06 0.02 -0.01 -0.02 0.00 2 6 0.04 0.03 -0.07 -0.09 -0.10 0.16 -0.01 -0.02 0.00 3 6 0.00 0.01 -0.01 -0.02 0.00 0.05 0.00 0.01 -0.01 4 6 0.02 -0.05 0.02 0.05 0.14 0.00 0.01 0.02 0.04 5 6 0.00 0.00 -0.02 0.05 0.09 -0.06 0.02 0.06 -0.02 6 6 -0.01 0.01 0.02 0.03 -0.03 -0.09 0.01 0.00 -0.03 7 7 -0.16 0.05 -0.01 0.00 0.03 0.00 -0.06 0.01 -0.01 8 8 0.04 -0.02 0.00 -0.01 0.02 0.00 0.05 -0.03 0.00 9 6 0.03 0.02 0.00 -0.03 -0.06 -0.01 -0.02 -0.07 -0.01 10 7 -0.02 0.02 -0.01 0.01 -0.07 -0.01 -0.12 0.23 0.00 11 6 -0.07 -0.02 0.01 0.01 0.02 0.01 0.03 -0.01 0.01 12 6 0.00 0.00 0.00 -0.03 -0.04 0.03 -0.01 -0.02 0.00 13 6 -0.01 -0.01 0.02 0.04 0.03 -0.06 0.00 0.00 0.00 14 6 0.01 -0.01 0.00 -0.02 0.06 0.00 0.06 -0.11 0.00 15 8 0.01 0.01 0.00 -0.01 0.03 0.00 0.03 -0.05 0.00 16 6 0.23 -0.05 -0.07 0.08 -0.16 -0.01 0.12 -0.01 0.00 17 8 -0.03 -0.01 0.04 -0.01 0.01 0.01 0.00 0.00 0.00 18 6 0.08 0.01 0.06 -0.03 0.04 0.00 -0.10 0.00 0.00 19 7 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 20 6 0.03 0.03 -0.02 -0.02 0.03 -0.01 -0.07 -0.01 -0.02 21 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.01 22 6 -0.08 -0.02 0.00 0.03 0.00 0.00 0.08 0.01 -0.03 23 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 24 6 0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 25 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.02 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 27 1 -0.05 0.00 0.13 0.06 -0.06 -0.22 -0.02 -0.02 0.05 28 1 0.01 -0.11 0.05 0.02 0.12 0.01 0.07 0.12 -0.05 29 1 -0.03 -0.04 0.05 -0.04 -0.19 -0.04 -0.11 -0.25 0.07 30 1 -0.02 -0.01 0.01 -0.03 -0.03 0.09 -0.01 -0.01 0.07 31 1 -0.01 -0.02 0.02 -0.01 -0.01 0.02 0.01 0.01 -0.01 32 1 0.00 -0.01 0.00 -0.04 0.00 0.07 -0.03 0.01 0.05 33 1 -0.03 -0.02 0.04 0.07 0.05 -0.11 0.01 0.00 -0.02 34 1 -0.02 -0.03 0.04 0.04 0.07 -0.09 0.00 0.00 -0.01 35 1 -0.03 -0.05 0.05 0.08 0.12 -0.12 0.00 0.00 0.00 36 1 0.05 0.04 0.01 -0.15 -0.11 -0.03 0.32 0.24 0.06 37 1 -0.02 0.01 -0.02 0.17 -0.03 0.07 -0.34 0.13 -0.18 38 1 -0.03 0.00 0.01 0.19 -0.01 -0.03 -0.38 0.09 0.10 39 1 -0.39 -0.01 0.01 0.52 0.02 0.03 0.31 0.04 0.08 40 1 -0.79 -0.06 -0.06 -0.51 -0.06 0.05 0.29 0.00 0.12 41 1 0.07 0.01 0.04 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 42 1 0.06 0.00 -0.05 -0.04 0.01 0.03 -0.12 -0.01 0.10 43 1 0.06 0.01 0.00 -0.01 0.00 0.00 -0.09 -0.02 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 45 1 0.11 0.02 -0.05 -0.02 0.00 0.01 -0.08 -0.01 0.03 82 83 84 A A A Frequencies -- 1308.7906 1309.9984 1337.3941 Red. masses -- 3.2683 1.5061 5.4906 Frc consts -- 3.2985 1.5228 5.7861 IR Inten -- 6.0126 17.5778 6.9610 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.00 0.01 0.02 0.08 -0.01 -0.20 2 6 0.03 0.01 -0.07 -0.03 0.04 0.10 0.02 0.22 0.13 3 6 0.00 0.01 -0.01 0.00 0.01 0.01 -0.08 -0.19 0.06 4 6 -0.02 -0.10 0.00 0.05 0.02 -0.09 0.08 -0.03 -0.20 5 6 -0.03 -0.09 -0.01 -0.04 -0.09 0.02 0.00 0.26 0.18 6 6 -0.01 0.03 0.05 -0.02 -0.03 0.02 -0.08 -0.19 0.04 7 7 -0.03 0.11 0.01 -0.02 0.01 0.01 -0.05 -0.03 -0.01 8 8 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 9 6 0.01 0.02 0.00 -0.01 -0.02 0.00 0.03 0.04 0.00 10 7 0.02 -0.15 -0.01 -0.03 0.05 0.00 0.03 -0.03 0.00 11 6 -0.08 -0.02 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 12 6 0.01 0.03 0.00 0.01 0.03 0.01 0.00 -0.06 -0.04 13 6 -0.01 0.00 0.02 0.01 -0.01 -0.03 -0.01 -0.05 -0.03 14 6 -0.01 0.08 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 15 8 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 16 6 0.23 0.01 -0.01 0.02 -0.01 0.00 0.03 0.05 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.14 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 7 -0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.03 20 6 -0.11 -0.03 -0.04 0.00 0.00 0.00 -0.04 -0.01 -0.02 21 6 0.04 0.01 0.02 0.00 0.00 0.00 0.03 0.01 0.03 22 6 0.13 0.02 -0.05 0.00 0.00 0.00 0.03 0.00 -0.14 23 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 24 6 -0.01 0.00 0.04 0.00 0.00 0.00 0.04 0.01 0.05 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 26 6 -0.04 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.01 0.03 27 1 0.00 0.03 0.04 0.16 0.03 -0.37 -0.06 -0.03 0.15 28 1 0.03 0.00 -0.01 -0.20 -0.43 0.21 0.04 0.06 -0.05 29 1 0.08 0.23 -0.03 0.27 0.56 -0.23 -0.04 -0.12 0.02 30 1 -0.01 0.00 -0.09 0.02 0.01 -0.14 0.03 0.02 0.22 31 1 -0.02 -0.04 0.04 0.01 0.00 0.02 0.07 0.14 -0.16 32 1 0.04 -0.05 -0.05 0.05 -0.03 -0.10 -0.10 0.18 0.14 33 1 -0.02 -0.01 0.01 0.03 0.00 0.03 0.00 -0.04 0.17 34 1 -0.01 -0.04 0.01 0.00 0.08 0.01 -0.02 0.14 0.13 35 1 -0.03 -0.05 0.05 0.04 0.09 -0.08 0.03 0.11 -0.10 36 1 -0.14 -0.11 -0.03 0.06 0.05 0.01 -0.04 -0.02 -0.01 37 1 0.21 -0.06 0.11 -0.07 0.03 -0.04 0.04 -0.02 0.02 38 1 0.24 -0.04 -0.05 -0.08 0.02 0.02 0.04 -0.02 -0.02 39 1 0.35 0.08 0.14 0.00 -0.01 -0.01 -0.09 0.02 0.02 40 1 0.51 -0.01 0.20 -0.02 0.00 0.00 0.10 0.00 0.02 41 1 -0.03 0.00 -0.02 0.00 0.00 0.00 0.20 0.04 0.11 42 1 -0.19 -0.02 0.16 0.00 0.00 0.00 -0.26 -0.03 0.22 43 1 -0.16 -0.03 -0.02 0.00 0.00 0.00 -0.24 -0.04 -0.07 44 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.03 45 1 -0.12 -0.02 0.04 0.00 0.00 0.00 0.13 0.01 -0.10 85 86 87 A A A Frequencies -- 1340.0900 1366.1085 1384.6102 Red. masses -- 2.4434 2.6883 4.1378 Frc consts -- 2.5853 2.9560 4.6738 IR Inten -- 9.3835 5.7274 123.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.00 0.00 0.00 0.04 0.05 -0.07 2 6 0.01 0.06 0.03 0.00 0.00 0.00 0.02 0.00 -0.06 3 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.04 -0.07 0.05 4 6 0.02 -0.02 -0.05 0.00 0.01 0.00 -0.01 -0.10 -0.07 5 6 0.00 0.06 0.04 0.00 0.00 0.00 -0.02 -0.03 0.02 6 6 -0.02 -0.04 0.02 0.00 0.00 0.00 -0.04 -0.02 0.08 7 7 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.12 0.24 0.04 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 -0.13 -0.02 10 7 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.10 0.01 -0.01 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.02 0.01 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.06 0.01 -0.01 -0.01 0.00 -0.01 -0.04 -0.14 0.01 17 8 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 18 6 -0.07 -0.01 0.00 0.04 0.00 0.02 -0.08 0.02 -0.04 19 7 0.03 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.06 20 6 0.01 0.00 0.02 -0.07 -0.01 -0.03 0.19 0.04 0.08 21 6 -0.04 -0.01 -0.05 -0.17 -0.03 -0.05 -0.08 -0.01 -0.04 22 6 0.00 0.01 0.24 0.05 0.01 0.06 -0.11 -0.02 -0.01 23 6 0.02 0.00 -0.05 0.17 0.02 -0.11 -0.01 0.00 0.01 24 6 -0.09 -0.02 -0.07 -0.11 -0.02 -0.03 0.03 0.00 -0.03 25 6 0.01 0.00 0.05 0.02 0.02 0.19 0.01 0.00 0.03 26 6 0.09 0.01 -0.08 0.09 0.01 -0.07 0.01 0.00 0.04 27 1 -0.02 0.00 0.05 0.01 0.00 -0.02 -0.10 0.05 0.28 28 1 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.11 0.28 -0.11 29 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.17 0.01 30 1 0.01 0.00 0.05 0.00 0.00 0.00 -0.05 -0.01 -0.02 31 1 0.02 0.03 -0.04 0.00 0.00 0.00 -0.01 -0.03 0.03 32 1 -0.02 0.04 0.03 0.00 0.00 0.00 0.02 -0.06 0.01 33 1 0.00 -0.01 0.04 0.00 0.00 0.00 -0.03 0.00 -0.01 34 1 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 -0.06 -0.02 35 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.05 0.05 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 37 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.06 -0.03 38 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.03 39 1 0.11 0.03 0.05 -0.08 0.00 0.00 0.40 -0.03 -0.05 40 1 0.15 0.00 0.05 -0.06 -0.01 0.00 -0.09 0.00 0.00 41 1 -0.40 -0.08 -0.21 0.42 0.08 0.21 0.33 0.06 0.15 42 1 0.41 0.05 -0.35 -0.49 -0.06 0.37 -0.04 0.00 0.02 43 1 0.38 0.07 0.13 -0.20 -0.03 -0.06 -0.02 -0.01 -0.05 44 1 0.01 0.01 0.07 -0.04 -0.03 -0.41 0.00 -0.01 -0.19 45 1 -0.31 -0.04 0.21 0.11 0.01 -0.08 0.31 0.04 -0.17 88 89 90 A A A Frequencies -- 1392.9914 1425.9558 1427.4979 Red. masses -- 3.4911 1.2823 1.5414 Frc consts -- 3.9912 1.5362 1.8506 IR Inten -- 122.7142 12.2627 107.6019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.01 0.04 0.00 0.02 0.02 0.01 0.01 -0.01 3 6 0.03 0.04 -0.04 0.01 0.00 -0.02 0.00 0.00 0.00 4 6 0.00 0.04 0.05 -0.01 -0.01 0.02 0.00 -0.01 0.00 5 6 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 6 6 0.02 0.01 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 7 7 -0.08 -0.14 -0.02 0.00 0.00 0.00 0.02 0.01 0.00 8 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 9 6 0.05 0.07 0.01 0.00 0.02 0.00 -0.03 -0.06 -0.01 10 7 0.04 -0.01 0.00 -0.02 -0.01 0.00 0.09 0.05 0.02 11 6 -0.06 -0.02 -0.01 0.02 0.01 0.00 -0.07 -0.02 -0.01 12 6 0.00 -0.01 0.00 0.07 0.06 -0.10 0.03 0.03 -0.04 13 6 0.00 -0.01 -0.01 0.02 0.01 -0.03 -0.05 -0.05 0.07 14 6 -0.02 0.00 0.00 0.02 0.02 0.01 -0.08 -0.06 -0.02 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.10 0.09 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.04 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.17 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 7 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.23 0.03 0.10 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.08 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.13 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.06 -0.03 -0.19 0.04 0.00 -0.10 0.00 0.00 0.01 28 1 -0.07 -0.16 0.05 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 29 1 -0.04 -0.12 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 30 1 0.02 0.01 0.04 -0.43 -0.10 0.32 -0.18 -0.04 0.13 31 1 0.01 0.00 -0.01 -0.30 -0.35 0.19 -0.13 -0.14 0.08 32 1 -0.02 0.04 0.01 -0.04 -0.26 0.50 -0.02 -0.11 0.21 33 1 0.03 0.00 0.02 -0.10 -0.02 0.12 0.30 0.06 -0.26 34 1 0.00 0.05 0.02 -0.01 -0.05 0.16 0.02 0.25 -0.37 35 1 0.00 0.04 -0.03 -0.12 -0.08 0.04 0.28 0.24 -0.15 36 1 -0.03 -0.01 -0.01 -0.06 -0.09 -0.02 0.20 0.31 0.06 37 1 0.02 -0.04 0.02 -0.08 -0.02 0.01 0.27 0.05 -0.03 38 1 0.03 -0.04 -0.03 -0.07 -0.01 -0.03 0.25 0.04 0.11 39 1 0.27 0.08 0.10 0.00 -0.01 -0.01 0.00 0.00 -0.01 40 1 0.48 0.01 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 41 1 0.35 0.07 0.15 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.34 0.04 -0.19 -0.01 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 1428.1772 1453.4321 1471.5662 Red. masses -- 1.5709 3.0720 1.1268 Frc consts -- 1.8879 3.8235 1.4377 IR Inten -- 106.4628 22.7192 19.4016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.06 -0.09 0.09 0.00 0.00 0.00 2 6 0.01 0.00 -0.02 0.04 0.18 0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.05 0.00 -0.13 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.11 -0.18 0.12 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.08 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.04 0.02 -0.08 0.00 0.00 0.00 7 7 -0.02 -0.02 0.00 0.06 0.12 0.01 0.01 0.00 0.00 8 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.07 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 10 7 -0.09 -0.05 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 11 6 0.07 0.02 0.01 0.02 0.01 0.00 0.01 0.01 0.00 12 6 0.00 0.01 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 13 6 -0.06 -0.05 0.08 -0.02 -0.08 -0.02 0.00 0.00 0.00 14 6 0.09 0.06 0.02 0.01 0.01 0.00 0.00 0.00 0.00 15 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.02 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 -0.01 -0.08 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 27 1 -0.02 0.00 0.04 0.17 -0.07 -0.48 0.00 0.00 0.00 28 1 -0.01 -0.01 0.01 -0.07 -0.27 -0.04 0.01 -0.01 0.01 29 1 -0.01 -0.02 0.01 -0.04 -0.15 -0.02 0.00 0.01 0.00 30 1 -0.03 -0.01 0.02 0.21 0.08 0.05 -0.01 -0.01 -0.01 31 1 -0.01 -0.02 0.01 0.03 0.05 -0.06 -0.01 0.00 0.00 32 1 0.00 -0.02 0.02 -0.06 0.23 -0.04 0.00 -0.01 0.01 33 1 0.32 0.06 -0.29 0.27 0.03 0.13 0.00 0.00 0.00 34 1 0.02 0.26 -0.40 -0.04 0.40 0.20 0.00 0.00 0.00 35 1 0.30 0.26 -0.15 -0.16 0.05 -0.03 0.00 0.00 0.00 36 1 -0.22 -0.34 -0.06 0.01 0.01 0.00 0.01 0.01 0.00 37 1 -0.29 -0.06 0.03 0.02 0.02 0.00 0.01 0.01 0.00 38 1 -0.27 -0.04 -0.12 0.01 0.01 0.01 0.00 0.01 0.01 39 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.17 0.50 0.46 40 1 0.01 0.00 -0.01 -0.07 -0.01 0.02 -0.08 -0.36 0.60 41 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.03 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.06 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 94 95 96 A A A Frequencies -- 1479.6404 1489.5059 1499.8912 Red. masses -- 2.0801 2.2480 1.0579 Frc consts -- 2.6831 2.9385 1.4022 IR Inten -- 296.5632 10.5811 0.2483 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 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 -0.01 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 -0.01 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.07 -0.10 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 7 0.19 0.07 0.03 0.00 0.00 0.00 0.01 0.00 0.00 11 6 -0.13 -0.06 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 14 6 0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.06 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.10 0.01 -0.06 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.03 0.01 0.15 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.09 -0.02 -0.06 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.16 0.03 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.11 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.14 -0.02 0.00 0.00 0.00 0.00 27 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 30 1 0.02 0.00 -0.03 0.00 0.00 -0.01 -0.13 0.05 0.37 31 1 -0.05 0.02 -0.01 -0.02 0.01 -0.01 0.54 -0.22 0.16 32 1 -0.01 0.04 0.03 0.00 0.01 0.01 0.14 -0.27 -0.38 33 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 -0.01 -0.22 34 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.14 0.23 35 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.28 0.19 -0.02 36 1 -0.38 -0.55 -0.14 0.01 0.01 0.00 -0.01 -0.02 -0.03 37 1 -0.47 0.04 -0.07 0.01 0.00 0.00 -0.03 0.01 -0.01 38 1 -0.44 0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 39 1 0.00 0.02 0.01 -0.01 -0.12 -0.11 -0.01 0.00 0.00 40 1 -0.01 -0.01 0.02 -0.02 0.08 -0.14 0.00 0.00 0.01 41 1 0.00 0.00 0.00 -0.17 -0.04 -0.19 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 0.04 0.00 -0.17 0.00 0.00 0.00 43 1 -0.01 0.00 -0.01 -0.41 -0.08 -0.26 -0.01 0.00 0.00 44 1 0.00 0.00 -0.01 -0.08 -0.05 -0.60 0.00 0.00 -0.01 45 1 0.01 0.00 -0.01 0.22 0.02 -0.28 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1501.6115 1503.6893 1506.8707 Red. masses -- 1.0489 1.0422 1.1098 Frc consts -- 1.3934 1.3884 1.4848 IR Inten -- 8.3980 8.7721 5.3193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.04 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 13 6 -0.03 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.04 14 6 0.00 0.00 0.00 0.01 0.01 -0.05 0.00 0.00 0.00 15 8 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.00 -0.05 0.00 0.00 0.00 -0.03 0.00 0.10 28 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.08 -0.02 29 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.04 30 1 -0.03 0.06 0.24 0.00 0.01 0.03 -0.15 -0.14 -0.26 31 1 0.27 -0.14 0.10 0.02 -0.02 0.01 -0.08 0.19 -0.10 32 1 0.06 -0.09 -0.19 0.00 0.00 -0.02 0.03 -0.18 0.06 33 1 0.11 0.07 0.51 -0.01 0.00 0.00 0.49 0.15 0.20 34 1 0.02 0.00 -0.34 0.00 -0.01 -0.01 -0.02 0.53 0.19 35 1 0.41 -0.46 0.10 0.01 0.00 0.00 -0.25 -0.26 0.14 36 1 0.00 -0.01 -0.02 -0.11 -0.08 0.72 0.00 0.00 0.02 37 1 -0.02 0.01 -0.01 0.44 -0.14 0.11 0.01 -0.01 0.00 38 1 0.01 0.00 0.00 -0.48 0.12 -0.01 -0.01 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 0.00 100 101 102 A A A Frequencies -- 1522.1427 1523.8717 1543.9884 Red. masses -- 1.0762 1.1250 2.3984 Frc consts -- 1.4691 1.5392 3.3687 IR Inten -- 13.7548 20.2897 3.0489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 7 7 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.04 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.03 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.10 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.02 0.09 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.02 0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.01 -0.13 27 1 0.00 0.00 0.00 -0.02 0.02 0.07 -0.01 0.00 0.01 28 1 0.00 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.01 29 1 0.00 0.01 0.00 0.01 0.04 0.00 -0.01 -0.02 0.01 30 1 0.01 0.01 0.01 0.42 0.29 0.32 0.00 0.00 -0.01 31 1 0.01 -0.01 0.01 -0.17 -0.34 0.19 0.00 0.01 -0.01 32 1 0.00 0.01 -0.01 -0.13 0.53 0.06 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.20 0.06 0.01 0.00 0.00 0.00 34 1 0.00 0.01 0.00 -0.01 0.22 0.10 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.16 -0.08 0.07 0.00 0.00 0.00 36 1 0.14 0.21 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 37 1 -0.13 -0.58 0.34 0.00 0.02 -0.01 0.00 0.00 0.00 38 1 0.01 -0.51 -0.46 0.01 0.01 0.01 0.00 0.00 0.00 39 1 0.00 0.01 0.01 0.00 0.00 0.00 0.04 -0.02 -0.02 40 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.03 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.07 -0.10 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.05 0.23 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 -0.07 -0.13 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.02 0.03 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 -0.05 0.27 103 104 105 A A A Frequencies -- 1546.9130 1622.1692 1628.0299 Red. masses -- 3.0545 5.4994 5.4789 Frc consts -- 4.3065 8.5262 8.5559 IR Inten -- 42.9000 2.5733 2.5138 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.08 -0.07 0.10 0.25 0.00 0.00 0.01 2 6 -0.07 -0.08 0.12 0.01 -0.24 -0.24 0.00 0.00 -0.01 3 6 0.06 0.14 -0.03 0.02 0.15 0.07 0.00 0.00 0.00 4 6 0.02 -0.11 -0.14 0.03 -0.12 -0.18 0.00 0.00 0.00 5 6 -0.09 -0.05 0.19 0.01 0.26 0.19 0.00 0.01 0.00 6 6 0.08 0.18 -0.06 -0.02 -0.18 -0.08 0.00 0.00 0.00 7 7 0.01 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.01 -0.04 0.00 -0.02 -0.01 0.00 0.00 0.00 13 6 0.02 0.02 -0.03 0.00 0.01 0.02 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 8 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 0.01 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.01 0.13 20 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.11 0.02 -0.16 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.03 0.15 22 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.23 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.18 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.20 25 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.03 0.35 26 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.19 27 1 -0.17 -0.10 0.34 0.18 0.14 -0.34 0.00 0.00 -0.01 28 1 -0.20 -0.39 0.21 -0.07 -0.03 0.15 0.00 0.00 0.00 29 1 -0.26 -0.51 0.24 0.12 0.10 -0.21 0.00 0.00 0.00 30 1 -0.05 -0.01 0.01 -0.20 -0.11 0.04 0.00 0.00 0.00 31 1 0.12 0.07 -0.07 0.18 0.17 -0.14 0.00 0.01 0.00 32 1 0.04 -0.07 -0.06 0.03 -0.20 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.19 0.07 -0.10 0.00 0.00 0.00 34 1 0.02 -0.01 -0.04 -0.01 0.15 0.08 0.00 0.00 0.00 35 1 0.04 0.01 -0.03 -0.20 -0.12 0.13 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 39 1 -0.02 0.01 0.01 -0.01 0.00 0.00 0.04 0.06 0.07 40 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.04 -0.03 0.07 41 1 0.02 0.00 0.00 0.01 0.00 0.00 -0.30 -0.05 -0.04 42 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.30 0.04 -0.10 43 1 0.02 0.00 0.01 0.00 0.00 0.00 0.24 0.03 -0.08 44 1 0.01 0.00 0.00 0.00 0.00 0.01 -0.04 -0.04 -0.53 45 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.18 -0.03 -0.07 106 107 108 A A A Frequencies -- 1659.2491 1670.8365 1672.3286 Red. masses -- 5.8480 6.4360 8.8046 Frc consts -- 9.4860 10.5860 14.5079 IR Inten -- 2.9870 3.5493 10.2371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.13 -0.10 0.26 -0.03 -0.02 0.06 2 6 0.00 0.00 0.00 0.11 0.16 -0.14 0.03 0.04 -0.03 3 6 0.00 0.00 0.00 -0.14 -0.26 0.15 -0.03 -0.06 0.03 4 6 0.00 0.00 -0.01 0.12 0.12 -0.19 0.03 0.03 -0.04 5 6 0.00 0.00 0.00 -0.09 -0.14 0.11 -0.02 -0.03 0.02 6 6 0.00 0.00 0.00 0.14 0.23 -0.16 0.03 0.05 -0.04 7 7 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 10 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.02 0.02 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 8 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 0.01 -0.01 0.00 0.01 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 18 6 -0.02 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 -0.03 19 7 -0.05 -0.01 0.11 -0.03 0.00 0.06 0.17 0.02 -0.36 20 6 0.12 0.02 -0.17 0.04 0.00 -0.08 -0.23 -0.03 0.51 21 6 0.26 0.04 0.00 -0.04 -0.01 -0.02 0.18 0.03 0.10 22 6 -0.21 -0.03 0.12 0.01 0.00 0.03 -0.06 -0.02 -0.18 23 6 0.26 0.03 -0.15 -0.03 0.00 0.00 0.14 0.02 0.03 24 6 -0.22 -0.04 0.00 0.04 0.01 0.02 -0.20 -0.04 -0.10 25 6 0.11 0.01 -0.07 -0.02 0.00 -0.02 0.09 0.02 0.11 26 6 -0.26 -0.03 0.13 0.03 0.00 0.00 -0.12 -0.02 -0.02 27 1 0.00 0.00 -0.01 0.12 -0.08 -0.37 0.03 -0.02 -0.08 28 1 0.00 0.01 0.00 0.16 0.38 -0.13 0.04 0.09 -0.03 29 1 0.00 -0.01 0.00 -0.13 -0.33 0.07 -0.03 -0.08 0.02 30 1 0.00 0.00 0.00 0.06 0.05 0.02 0.01 0.01 0.01 31 1 0.00 0.00 0.00 -0.02 -0.05 0.02 -0.01 -0.01 0.01 32 1 0.00 0.00 0.00 0.00 0.07 -0.02 0.00 0.02 0.00 33 1 0.00 0.00 0.00 -0.07 -0.03 0.01 -0.02 -0.01 0.00 34 1 0.00 0.00 0.00 -0.01 -0.06 0.04 0.00 -0.02 0.01 35 1 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 1 0.07 0.03 0.05 0.03 0.02 0.03 -0.15 -0.10 -0.15 40 1 0.06 -0.01 0.04 0.02 -0.01 0.03 -0.14 0.05 -0.15 41 1 -0.28 -0.06 -0.26 0.04 0.01 0.02 -0.19 -0.03 -0.06 42 1 -0.33 -0.04 0.28 0.01 0.00 -0.03 -0.02 0.01 0.16 43 1 0.17 0.04 0.19 -0.05 -0.01 -0.02 0.26 0.05 0.11 44 1 0.14 0.02 0.05 -0.02 0.00 0.02 0.08 0.00 -0.14 45 1 0.25 0.02 -0.25 -0.01 0.00 0.03 0.01 -0.01 -0.13 109 110 111 A A A Frequencies -- 1823.8595 1871.9071 3038.2508 Red. masses -- 12.7534 12.0402 1.0401 Frc consts -- 24.9953 24.8572 5.6566 IR Inten -- 666.2687 111.6296 28.3060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.03 0.00 0.01 -0.02 0.00 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 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 7 0.07 -0.03 0.01 -0.05 0.00 -0.01 0.00 0.00 0.00 8 8 0.30 -0.19 0.03 -0.27 0.18 -0.02 0.00 0.00 0.00 9 6 -0.53 0.29 -0.05 0.47 -0.32 0.04 0.00 0.00 0.00 10 7 0.10 -0.07 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.20 0.53 0.05 -0.20 0.56 0.05 0.00 0.00 0.00 12 6 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 -0.04 -0.02 0.03 14 6 -0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 15 8 0.11 -0.33 -0.03 0.11 -0.33 -0.03 0.00 0.00 0.00 16 6 0.04 -0.03 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 0.00 0.03 -0.02 0.00 -0.02 0.02 0.00 0.00 0.01 29 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 30 1 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 31 1 0.05 -0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 32 1 0.02 -0.01 -0.08 -0.01 0.00 0.05 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.44 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.76 -0.01 0.10 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.19 -0.39 36 1 -0.06 -0.02 -0.02 -0.09 -0.16 -0.03 0.00 0.00 0.00 37 1 0.02 0.04 0.00 -0.14 -0.01 0.01 0.00 0.00 0.00 38 1 0.03 0.04 0.02 -0.13 0.00 -0.05 0.00 0.00 0.00 39 1 0.04 -0.03 -0.03 0.02 -0.02 -0.02 0.00 0.00 0.00 40 1 0.03 0.04 -0.03 0.04 0.03 -0.02 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 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 0.00 112 113 114 A A A Frequencies -- 3051.3282 3066.4730 3071.5734 Red. masses -- 1.0382 1.0332 1.0660 Frc consts -- 5.6955 5.7240 5.9254 IR Inten -- 19.2775 38.0827 4.9786 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.02 0.03 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 -0.03 -0.04 -0.01 0.00 0.00 0.00 15 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.06 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.21 0.39 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.29 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.69 0.14 0.20 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.34 -0.26 0.02 -0.01 0.01 0.00 37 1 0.00 0.00 0.00 -0.08 0.33 0.58 0.00 -0.01 -0.01 38 1 0.00 0.00 0.00 0.08 0.39 -0.46 0.00 -0.01 0.01 39 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.28 -0.25 40 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.13 -0.82 -0.41 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 0.00 115 116 117 A A A Frequencies -- 3098.7161 3118.7215 3125.7509 Red. masses -- 1.0965 1.0988 1.1027 Frc consts -- 6.2034 6.2966 6.3478 IR Inten -- 19.3670 10.5708 14.0872 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.07 -0.01 -0.06 0.00 0.00 0.00 13 6 0.07 -0.03 0.04 0.00 0.00 0.00 0.00 -0.08 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 28 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 29 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.01 30 1 0.00 0.00 0.00 0.18 -0.38 0.08 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.02 0.35 0.50 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.63 0.12 0.17 0.00 0.00 0.00 33 1 -0.17 0.59 0.00 0.00 0.00 0.00 -0.20 0.62 -0.02 34 1 -0.62 0.00 -0.08 0.00 0.00 0.00 0.05 -0.02 -0.01 35 1 -0.08 -0.21 -0.43 0.00 0.00 0.00 0.16 0.31 0.67 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 0.00 118 119 120 A A A Frequencies -- 3135.4281 3142.9590 3143.1714 Red. masses -- 1.1059 1.0983 1.1025 Frc consts -- 6.4057 6.3925 6.4174 IR Inten -- 11.7125 1.3712 5.7217 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 8 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 0.08 -0.04 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.00 0.00 0.00 0.01 -0.03 -0.05 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 30 1 0.00 0.00 0.00 0.02 -0.03 0.01 -0.35 0.68 -0.17 31 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.34 0.50 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.02 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.08 0.35 0.58 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.08 -0.48 0.53 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.01 0.00 -0.04 -0.67 0.63 0.00 -0.03 0.03 40 1 0.00 0.00 0.00 0.05 -0.31 -0.17 0.00 -0.01 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3174.1233 3177.7987 3183.0433 Red. masses -- 1.0872 1.1038 1.0851 Frc consts -- 6.4538 6.5677 6.4775 IR Inten -- 9.3681 0.2347 1.7680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.01 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 -0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 -0.06 0.07 0.00 0.00 0.00 0.00 15 8 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.03 27 1 0.20 0.76 0.11 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 29 1 0.12 -0.28 -0.52 0.00 0.00 0.00 0.00 0.00 0.01 30 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.71 -0.55 0.05 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.03 -0.13 -0.24 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.05 -0.20 0.25 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.09 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.05 -0.29 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.54 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.09 -0.06 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.06 -0.34 124 125 126 A A A Frequencies -- 3186.6732 3191.3112 3192.0332 Red. masses -- 1.0906 1.0884 1.0946 Frc consts -- 6.5250 6.5311 6.5709 IR Inten -- 19.2728 4.6861 15.5652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 -0.07 0.00 0.00 0.00 0.00 0.01 0.02 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 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.06 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 8 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.03 0.01 0.04 0.00 0.00 0.00 27 1 0.04 0.14 0.02 0.01 0.02 0.00 0.15 0.56 0.08 28 1 -0.14 0.45 0.84 0.00 0.01 0.02 0.04 -0.11 -0.21 29 1 -0.04 0.09 0.17 -0.01 0.01 0.03 -0.15 0.36 0.66 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.03 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 -0.04 0.04 0.00 -0.02 0.02 0.00 0.01 -0.01 40 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 -0.01 -0.07 0.00 0.15 0.00 0.00 -0.01 42 1 -0.01 0.00 -0.01 0.31 0.08 0.44 -0.01 0.00 -0.01 43 1 0.00 0.00 -0.01 0.17 0.00 -0.39 -0.01 0.00 0.01 44 1 -0.03 0.00 0.00 0.29 0.04 -0.03 -0.01 0.00 0.00 45 1 0.01 0.00 0.02 -0.36 -0.09 -0.51 0.01 0.00 0.02 127 128 129 A A A Frequencies -- 3200.3112 3209.6054 3221.5456 Red. masses -- 1.0925 1.0969 1.0944 Frc consts -- 6.5928 6.6578 6.6920 IR Inten -- 26.4964 17.3323 4.0221 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 8 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.02 0.01 0.00 -0.02 0.03 0.00 -0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.00 24 6 -0.01 0.00 0.02 0.02 0.00 -0.05 0.00 0.00 0.01 25 6 0.04 0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 0.00 26 6 0.02 0.01 0.04 0.01 0.00 0.02 -0.02 0.00 -0.02 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.07 0.00 0.17 -0.10 0.00 0.22 -0.38 -0.01 0.85 42 1 -0.35 -0.09 -0.50 0.24 0.06 0.34 -0.02 -0.01 -0.03 43 1 0.12 0.00 -0.27 -0.24 0.00 0.56 0.03 0.00 -0.07 44 1 -0.47 -0.07 0.06 -0.56 -0.09 0.06 0.13 0.02 -0.02 45 1 -0.29 -0.07 -0.41 -0.14 -0.03 -0.20 0.18 0.05 0.25 ------------------- - 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 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 7 and mass 14.00307 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 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 Molecular mass: 349.14264 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6651.34348******************** X 0.99988 0.01333 -0.00756 Y -0.01334 0.99991 -0.00154 Z 0.00754 0.00164 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01302 0.00789 0.00590 Rotational constants (GHZ): 0.27133 0.16448 0.12289 Zero-point vibrational energy 939332.9 (Joules/Mol) 224.50594 (Kcal/Mol) Warning -- explicit consideration of 36 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.20 35.22 49.68 66.81 74.85 (Kelvin) 88.41 104.73 107.44 163.33 177.06 201.62 209.19 245.15 260.34 285.76 293.44 339.56 373.53 395.09 408.78 430.08 462.32 474.99 494.90 573.17 594.11 601.49 633.86 665.32 677.69 682.57 710.35 787.52 799.63 828.35 883.71 910.07 973.31 999.21 1015.77 1025.34 1053.64 1072.49 1085.77 1104.68 1126.72 1140.92 1167.01 1200.37 1235.07 1244.74 1293.78 1313.44 1336.10 1345.95 1360.89 1391.52 1408.64 1417.95 1445.91 1462.30 1472.78 1490.32 1494.95 1505.71 1530.49 1532.71 1538.54 1547.71 1605.04 1616.43 1642.00 1669.08 1697.92 1711.49 1736.39 1742.46 1772.17 1797.39 1810.75 1871.46 1883.06 1884.79 1924.21 1928.09 1965.52 1992.14 2004.20 2051.63 2053.85 2054.83 2091.16 2117.25 2128.87 2143.06 2158.01 2160.48 2163.47 2168.05 2190.02 2192.51 2221.45 2225.66 2333.94 2342.37 2387.29 2403.96 2406.10 2624.12 2693.25 4371.36 4390.18 4411.97 4419.30 4458.36 4487.14 4497.25 4511.18 4522.01 4522.32 4566.85 4572.14 4579.68 4584.91 4591.58 4592.62 4604.53 4617.90 4635.08 Zero-point correction= 0.357773 (Hartree/Particle) Thermal correction to Energy= 0.381097 Thermal correction to Enthalpy= 0.382041 Thermal correction to Gibbs Free Energy= 0.302600 Sum of electronic and zero-point Energies= -1163.171505 Sum of electronic and thermal Energies= -1163.148181 Sum of electronic and thermal Enthalpies= -1163.147236 Sum of electronic and thermal Free Energies= -1163.226677 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.142 88.297 167.198 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.445 Rotational 0.889 2.981 35.326 Vibrational 237.365 82.335 88.427 Vibration 1 0.593 1.986 6.978 Vibration 2 0.593 1.985 6.233 Vibration 3 0.594 1.983 5.551 Vibration 4 0.595 1.979 4.964 Vibration 5 0.596 1.977 4.739 Vibration 6 0.597 1.973 4.410 Vibration 7 0.599 1.967 4.076 Vibration 8 0.599 1.966 4.026 Vibration 9 0.607 1.938 3.208 Vibration 10 0.610 1.930 3.052 Vibration 11 0.615 1.913 2.802 Vibration 12 0.617 1.908 2.732 Vibration 13 0.625 1.879 2.431 Vibration 14 0.630 1.866 2.319 Vibration 15 0.637 1.842 2.146 Vibration 16 0.640 1.834 2.097 Vibration 17 0.655 1.786 1.833 Vibration 18 0.668 1.746 1.664 Vibration 19 0.677 1.720 1.567 Vibration 20 0.683 1.703 1.509 Vibration 21 0.692 1.676 1.423 Vibration 22 0.707 1.633 1.303 Vibration 23 0.713 1.615 1.259 Vibration 24 0.723 1.588 1.194 Vibration 25 0.765 1.474 0.969 Vibration 26 0.777 1.442 0.916 Vibration 27 0.781 1.431 0.899 Vibration 28 0.800 1.382 0.825 Vibration 29 0.820 1.333 0.759 Vibration 30 0.828 1.314 0.735 Vibration 31 0.831 1.307 0.725 Vibration 32 0.849 1.264 0.674 Vibration 33 0.903 1.145 0.550 Vibration 34 0.911 1.127 0.532 Vibration 35 0.932 1.084 0.493 Vibration 36 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.651413-139 -139.186143 -320.487939 Total V=0 0.238594D+26 25.377659 58.434220 Vib (Bot) 0.216774-154 -154.663994 -356.127006 Vib (Bot) 1 0.123150D+02 1.090436 2.510821 Vib (Bot) 2 0.846111D+01 0.927427 2.135480 Vib (Bot) 3 0.599438D+01 0.777744 1.790822 Vib (Bot) 4 0.445326D+01 0.648678 1.493637 Vib (Bot) 5 0.397259D+01 0.599074 1.379419 Vib (Bot) 6 0.336000D+01 0.526340 1.211942 Vib (Bot) 7 0.283214D+01 0.452115 1.041033 Vib (Bot) 8 0.276015D+01 0.440933 1.015286 Vib (Bot) 9 0.180284D+01 0.255958 0.589365 Vib (Bot) 10 0.165936D+01 0.219940 0.506430 Vib (Bot) 11 0.145100D+01 0.161666 0.372250 Vib (Bot) 12 0.139646D+01 0.145029 0.333942 Vib (Bot) 13 0.118258D+01 0.072829 0.167694 Vib (Bot) 14 0.110967D+01 0.045192 0.104058 Vib (Bot) 15 0.100447D+01 0.001936 0.004457 Vib (Bot) 16 0.976188D+00 -0.010467 -0.024100 Vib (Bot) 17 0.832338D+00 -0.079700 -0.183517 Vib (Bot) 18 0.748286D+00 -0.125933 -0.289970 Vib (Bot) 19 0.702129D+00 -0.153583 -0.353638 Vib (Bot) 20 0.675218D+00 -0.170556 -0.392719 Vib (Bot) 21 0.636594D+00 -0.196138 -0.451623 Vib (Bot) 22 0.584549D+00 -0.233179 -0.536914 Vib (Bot) 23 0.565925D+00 -0.247241 -0.569293 Vib (Bot) 24 0.538465D+00 -0.268843 -0.619033 Vib (Bot) 25 0.447941D+00 -0.348780 -0.803095 Vib (Bot) 26 0.427519D+00 -0.369044 -0.849755 Vib (Bot) 27 0.420637D+00 -0.376092 -0.865984 Vib (Bot) 28 0.392224D+00 -0.406466 -0.935923 Vib (Bot) 29 0.367086D+00 -0.435233 -1.002160 Vib (Bot) 30 0.357796D+00 -0.446365 -1.027793 Vib (Bot) 31 0.354220D+00 -0.450726 -1.037836 Vib (Bot) 32 0.334742D+00 -0.475290 -1.094396 Vib (Bot) 33 0.287441D+00 -0.541452 -1.246739 Vib (Bot) 34 0.280805D+00 -0.551596 -1.270096 Vib (Bot) 35 0.265805D+00 -0.575437 -1.324993 Vib (Bot) 36 0.239549D+00 -0.620605 -1.428996 Vib (V=0) 0.793979D+10 9.899809 22.795153 Vib (V=0) 1 0.128252D+02 1.108064 2.551411 Vib (V=0) 2 0.897587D+01 0.953076 2.194540 Vib (V=0) 3 0.651519D+01 0.813927 1.874137 Vib (V=0) 4 0.498124D+01 0.697338 1.605679 Vib (V=0) 5 0.450394D+01 0.653592 1.504952 Vib (V=0) 6 0.389700D+01 0.590731 1.360208 Vib (V=0) 7 0.337594D+01 0.528394 1.216673 Vib (V=0) 8 0.330508D+01 0.519181 1.195459 Vib (V=0) 9 0.237089D+01 0.374912 0.863267 Vib (V=0) 10 0.223305D+01 0.348899 0.803369 Vib (V=0) 11 0.203473D+01 0.308506 0.710362 Vib (V=0) 12 0.198328D+01 0.297383 0.684750 Vib (V=0) 13 0.178393D+01 0.251379 0.578821 Vib (V=0) 14 0.171711D+01 0.234798 0.540643 Vib (V=0) 15 0.162203D+01 0.210059 0.483679 Vib (V=0) 16 0.159679D+01 0.203247 0.467994 Vib (V=0) 17 0.147097D+01 0.167604 0.385923 Vib (V=0) 18 0.139996D+01 0.146116 0.336445 Vib (V=0) 19 0.136197D+01 0.134166 0.308929 Vib (V=0) 20 0.134019D+01 0.127166 0.292812 Vib (V=0) 21 0.130948D+01 0.117098 0.269627 Vib (V=0) 22 0.126922D+01 0.103537 0.238402 Vib (V=0) 23 0.125516D+01 0.098700 0.227266 Vib (V=0) 24 0.123481D+01 0.091600 0.210916 Vib (V=0) 25 0.117131D+01 0.068670 0.158119 Vib (V=0) 26 0.115785D+01 0.063654 0.146569 Vib (V=0) 27 0.115340D+01 0.061981 0.142717 Vib (V=0) 28 0.113548D+01 0.055181 0.127059 Vib (V=0) 29 0.112028D+01 0.049328 0.113582 Vib (V=0) 30 0.111483D+01 0.047209 0.108703 Vib (V=0) 31 0.111276D+01 0.046401 0.106841 Vib (V=0) 32 0.110171D+01 0.042066 0.096861 Vib (V=0) 33 0.107673D+01 0.032108 0.073932 Vib (V=0) 34 0.107346D+01 0.030784 0.070883 Vib (V=0) 35 0.106626D+01 0.027864 0.064159 Vib (V=0) 36 0.105442D+01 0.023014 0.052993 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.256425D+09 8.408960 19.362345 Rotational 0.117190D+08 7.068891 16.276722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000215 0.000006058 -0.000000923 2 6 -0.000003114 0.000001974 0.000006323 3 6 0.000001887 -0.000006953 0.000003347 4 6 0.000003984 -0.000002498 0.000006410 5 6 0.000001137 -0.000002340 0.000002972 6 6 0.000005562 0.000002055 0.000003099 7 7 0.000011004 0.000003792 -0.000003285 8 8 -0.000006595 -0.000000394 0.000006755 9 6 0.000003970 0.000016699 -0.000001548 10 7 0.000000968 -0.000004901 0.000004137 11 6 -0.000001246 -0.000008141 -0.000001845 12 6 0.000001558 -0.000005415 0.000005298 13 6 -0.000003737 -0.000002163 -0.000001352 14 6 0.000004298 0.000004944 0.000002933 15 8 -0.000001039 0.000002660 -0.000000669 16 6 -0.000017530 -0.000011040 -0.000039186 17 8 0.000024701 0.000003930 0.000028984 18 6 -0.000009491 0.000000307 0.000011382 19 7 -0.000011770 0.000001729 -0.000008376 20 6 0.000008057 0.000000128 0.000001371 21 6 0.000003317 0.000000757 -0.000007786 22 6 -0.000003484 0.000002339 -0.000003147 23 6 -0.000000154 -0.000001215 -0.000000816 24 6 -0.000000784 0.000000101 -0.000000527 25 6 -0.000002083 0.000001304 -0.000008628 26 6 -0.000002644 0.000001358 -0.000004179 27 1 0.000000832 -0.000001134 0.000001900 28 1 -0.000003758 -0.000000667 0.000000683 29 1 0.000002508 -0.000000685 0.000001552 30 1 0.000004473 -0.000000935 0.000003309 31 1 -0.000000660 0.000000183 0.000000402 32 1 0.000001675 0.000002118 0.000004414 33 1 0.000000296 0.000000273 0.000002646 34 1 0.000000865 0.000000329 -0.000000957 35 1 -0.000002935 -0.000001294 0.000001200 36 1 -0.000006080 -0.000003498 0.000001754 37 1 0.000001872 0.000001525 0.000007309 38 1 -0.000008101 -0.000004025 0.000004961 39 1 -0.000001964 -0.000001441 -0.000001695 40 1 0.000002281 0.000001835 -0.000003334 41 1 0.000002613 0.000001092 -0.000003601 42 1 -0.000002207 -0.000000212 -0.000003783 43 1 -0.000001956 -0.000000062 -0.000006294 44 1 0.000000404 0.000000445 -0.000005683 45 1 0.000003288 0.000001074 -0.000005527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039186 RMS 0.000006508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026966 RMS 0.000003367 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 --- 0.00015 0.00024 0.00163 0.00198 0.00303 Eigenvalues --- 0.00369 0.00458 0.00693 0.01245 0.01524 Eigenvalues --- 0.01547 0.01595 0.01681 0.01723 0.01756 Eigenvalues --- 0.01814 0.01838 0.01953 0.02078 0.02224 Eigenvalues --- 0.02278 0.02356 0.02408 0.02504 0.02593 Eigenvalues --- 0.02637 0.02698 0.02718 0.02760 0.02811 Eigenvalues --- 0.03190 0.04177 0.04275 0.04752 0.05041 Eigenvalues --- 0.05503 0.05806 0.05948 0.05985 0.06043 Eigenvalues --- 0.06121 0.06348 0.06745 0.09045 0.10125 Eigenvalues --- 0.10988 0.11524 0.11580 0.11714 0.11971 Eigenvalues --- 0.12264 0.12383 0.12405 0.12503 0.12713 Eigenvalues --- 0.12853 0.13260 0.14093 0.14404 0.14693 Eigenvalues --- 0.14966 0.15270 0.16690 0.17314 0.17590 Eigenvalues --- 0.18080 0.18286 0.18381 0.18724 0.19315 Eigenvalues --- 0.19399 0.19603 0.19623 0.19768 0.20016 Eigenvalues --- 0.20093 0.20748 0.22085 0.22908 0.23312 Eigenvalues --- 0.23968 0.24685 0.25367 0.27427 0.28913 Eigenvalues --- 0.29797 0.30746 0.31989 0.32284 0.32795 Eigenvalues --- 0.33142 0.33323 0.33626 0.33796 0.33812 Eigenvalues --- 0.34011 0.34016 0.34394 0.34497 0.34639 Eigenvalues --- 0.34790 0.35079 0.35240 0.35666 0.35844 Eigenvalues --- 0.35923 0.35996 0.36012 0.36205 0.36327 Eigenvalues --- 0.36352 0.36720 0.37522 0.38611 0.39748 Eigenvalues --- 0.41413 0.42009 0.42681 0.43282 0.44945 Eigenvalues --- 0.46785 0.46969 0.47246 0.48327 0.51139 Eigenvalues --- 0.51362 0.59598 0.86536 0.87481 Angle between quadratic step and forces= 75.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00473704 RMS(Int)= 0.00004493 Iteration 2 RMS(Cart)= 0.00004631 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64380 0.00001 0.00000 0.00008 0.00008 2.64388 R2 2.63227 0.00000 0.00000 -0.00006 -0.00006 2.63222 R3 2.05444 0.00000 0.00000 0.00000 0.00000 2.05445 R4 2.64109 0.00001 0.00000 -0.00005 -0.00005 2.64103 R5 2.85373 0.00000 0.00000 -0.00001 -0.00001 2.85373 R6 2.64171 0.00000 0.00000 0.00006 0.00006 2.64177 R7 2.05291 0.00000 0.00000 -0.00001 -0.00001 2.05290 R8 2.65833 -0.00001 0.00000 -0.00007 -0.00007 2.65827 R9 2.71693 -0.00001 0.00000 -0.00003 -0.00003 2.71690 R10 2.64594 0.00000 0.00000 0.00006 0.00006 2.64600 R11 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.61741 -0.00001 0.00000 -0.00003 -0.00003 2.61738 R14 2.74270 0.00001 0.00000 0.00008 0.00008 2.74278 R15 2.29095 0.00000 0.00000 -0.00001 -0.00001 2.29094 R16 2.67309 0.00001 0.00000 0.00004 0.00004 2.67313 R17 2.58849 0.00000 0.00000 -0.00001 -0.00001 2.58848 R18 2.74559 0.00000 0.00000 -0.00002 -0.00002 2.74558 R19 2.29222 0.00000 0.00000 0.00000 0.00000 2.29221 R20 2.91945 0.00000 0.00000 0.00004 0.00004 2.91948 R21 2.06504 0.00000 0.00000 -0.00002 -0.00002 2.06503 R22 2.06517 0.00000 0.00000 0.00001 0.00001 2.06517 R23 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 R24 2.06781 0.00000 0.00000 0.00005 0.00005 2.06787 R25 2.07329 0.00000 0.00000 -0.00003 -0.00003 2.07326 R26 2.06707 0.00000 0.00000 -0.00003 -0.00003 2.06704 R27 2.05955 -0.00001 0.00000 -0.00002 -0.00002 2.05953 R28 2.06580 0.00000 0.00000 0.00019 0.00019 2.06598 R29 2.06479 0.00000 0.00000 -0.00018 -0.00018 2.06461 R30 2.75586 -0.00003 0.00000 -0.00019 -0.00019 2.75567 R31 2.89304 0.00001 0.00000 0.00003 0.00003 2.89307 R32 2.64692 0.00001 0.00000 0.00010 0.00010 2.64702 R33 2.85215 0.00000 0.00000 -0.00001 -0.00001 2.85214 R34 2.06186 0.00000 0.00000 -0.00001 -0.00001 2.06185 R35 2.07049 0.00000 0.00000 -0.00001 -0.00001 2.07048 R36 2.43074 0.00000 0.00000 0.00001 0.00001 2.43075 R37 2.77521 0.00000 0.00000 0.00001 0.00001 2.77523 R38 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R39 2.62635 0.00000 0.00000 0.00001 0.00001 2.62636 R40 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R41 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R42 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R43 2.05149 0.00000 0.00000 0.00000 0.00000 2.05148 R44 2.63453 0.00000 0.00000 0.00001 0.00001 2.63454 R45 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R46 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R47 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R48 2.05213 0.00000 0.00000 0.00000 0.00000 2.05212 A1 2.11215 0.00000 0.00000 -0.00001 -0.00001 2.11214 A2 2.08656 0.00000 0.00000 0.00001 0.00001 2.08657 A3 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A4 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A5 2.11826 0.00000 0.00000 -0.00013 -0.00013 2.11813 A6 2.11529 0.00000 0.00000 0.00013 0.00013 2.11542 A7 2.12177 0.00000 0.00000 0.00000 0.00000 2.12176 A8 2.09028 0.00000 0.00000 0.00000 0.00000 2.09027 A9 2.07081 0.00000 0.00000 0.00001 0.00001 2.07082 A10 2.11382 0.00001 0.00000 0.00001 0.00001 2.11382 A11 2.05947 0.00001 0.00000 -0.00001 -0.00001 2.05946 A12 2.10987 -0.00001 0.00000 0.00000 0.00000 2.10987 A13 2.03863 0.00000 0.00000 0.00000 0.00000 2.03863 A14 2.13452 -0.00001 0.00000 0.00001 0.00001 2.13453 A15 2.10964 0.00001 0.00000 -0.00001 -0.00001 2.10963 A16 2.13003 0.00000 0.00000 0.00000 0.00000 2.13003 A17 2.08273 0.00000 0.00000 0.00002 0.00002 2.08275 A18 2.07042 0.00000 0.00000 -0.00002 -0.00002 2.07040 A19 2.13662 -0.00001 0.00000 -0.00005 -0.00005 2.13657 A20 2.17564 0.00000 0.00000 0.00004 0.00004 2.17567 A21 1.94516 0.00001 0.00000 -0.00001 -0.00001 1.94515 A22 2.23320 0.00000 0.00000 0.00003 0.00003 2.23322 A23 1.86810 0.00000 0.00000 -0.00002 -0.00002 1.86808 A24 2.18167 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A81 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A82 2.08767 0.00000 0.00000 -0.00001 -0.00001 2.08766 A83 2.09446 0.00000 0.00000 0.00001 0.00001 2.09447 D1 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D2 -3.13693 0.00000 0.00000 -0.00013 -0.00013 -3.13706 D3 -3.13364 0.00000 0.00000 -0.00004 -0.00004 -3.13367 D4 0.01659 0.00000 0.00000 -0.00017 -0.00017 0.01642 D5 0.01330 0.00000 0.00000 -0.00001 -0.00001 0.01329 D6 -3.12449 0.00000 0.00000 -0.00009 -0.00009 -3.12458 D7 -3.14021 0.00000 0.00000 0.00003 0.00003 -3.14017 D8 0.00518 0.00000 0.00000 -0.00004 -0.00004 0.00514 D9 -0.01814 0.00000 0.00000 0.00004 0.00004 -0.01809 D10 3.09535 0.00000 0.00000 0.00007 0.00007 3.09542 D11 3.11484 0.00000 0.00000 0.00018 0.00018 3.11501 D12 -0.05486 0.00000 0.00000 0.00020 0.00020 -0.05466 D13 -0.63267 0.00000 0.00000 -0.00737 -0.00737 -0.64004 D14 1.45322 0.00000 0.00000 -0.00745 -0.00745 1.44576 D15 -2.73792 0.00000 0.00000 -0.00732 -0.00732 -2.74525 D16 2.51789 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 -0.01996 D91 3.13388 0.00000 0.00000 0.00000 0.00000 3.13388 D92 3.10456 0.00000 0.00000 -0.00037 -0.00037 3.10419 D93 -0.04015 0.00000 0.00000 -0.00039 -0.00039 -0.04054 D94 -0.05087 0.00000 0.00000 -0.00036 -0.00036 -0.05123 D95 3.08761 0.00000 0.00000 -0.00038 -0.00038 3.08723 D96 3.13855 0.00000 0.00000 -0.00003 -0.00003 3.13852 D97 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D98 -0.00410 0.00000 0.00000 -0.00004 -0.00004 -0.00414 D99 3.14056 0.00000 0.00000 -0.00001 -0.00001 3.14055 D100 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D101 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D102 -3.13971 0.00000 0.00000 0.00001 0.00001 -3.13970 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 -3.13888 0.00000 0.00000 0.00003 0.00003 -3.13885 D105 -0.00249 0.00000 0.00000 0.00002 0.00002 -0.00247 D106 -0.00035 0.00000 0.00000 0.00001 0.00001 -0.00034 D107 3.13604 0.00000 0.00000 -0.00001 -0.00001 3.13604 D108 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D109 3.14013 0.00000 0.00000 -0.00001 -0.00001 3.14013 D110 -3.13659 0.00000 0.00000 0.00001 0.00001 -3.13658 D111 0.00370 0.00000 0.00000 0.00001 0.00001 0.00371 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D115 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D116 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D117 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D118 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D119 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.039011 0.001800 NO RMS Displacement 0.004737 0.001200 NO Predicted change in Energy=-3.559317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d,p)\C20H19N3O3\SCAN-USER-1\04-F eb-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq\\Freq Optimisation for Literature Compound 1.\\0,1\C,0.622 8956795,3.9346253843,-0.3090675186\C,0.3451571723,3.3207695688,0.91704 40279\C,0.7243086545,1.9841256944,1.068444465\C,1.337669043,1.27541934 11,0.0312678524\C,1.632109255,1.8943077312,-1.1972151785\C,1.257516436 3,3.236505247,-1.3338423267\N,1.6690688343,-0.1046841162,0.2605550287\ O,3.9801319511,0.1334028067,0.4968736193\C,2.9755076232,-0.5396342538, 0.4104559027\N,2.9369871774,-1.9521002702,0.476597683\C,1.6594463609,- 2.4336858444,0.3659621959\C,2.3511064416,1.1747164848,-2.3098191925\C, 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