Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71138/Gau-19671.inp -scrdir=/home/scan-user-1/run/71138/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19672. 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.3780114.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; ------------------- [Opt Freq of lit 2] ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.54938 -2.47935 -0.27211 N 2.8566 -2.08884 -0.18316 C 2.97514 -0.6902 -0.026 O 4.02474 -0.09103 0.10662 C 0.70215 -1.18845 -0.28388 N 1.69719 -0.1685 -0.02576 O 1.12048 -3.61414 -0.34611 C 3.99465 -2.99526 -0.17698 O 0.14892 -1.0613 -1.62865 N -1.23866 -0.84476 -1.56606 C -0.52748 -1.20935 0.62907 C 1.41609 1.23252 0.10932 C 0.91048 1.92368 -0.9958 C -1.63929 -0.9066 -0.34492 C -3.04811 -0.70372 0.01952 C 0.59314 3.28369 -0.91449 C 0.81885 3.9334 0.30458 C 1.33269 3.24412 1.40205 C 1.63827 1.87909 1.34021 C -3.45759 -0.83409 1.35608 C -4.79473 -0.64597 1.70729 C -5.73759 -0.32543 0.73055 C -5.33788 -0.19356 -0.60401 C -4.00658 -0.37981 -0.95933 C 2.20213 1.15816 2.53919 C 0.01496 4.0161 -2.10183 H 3.93996 -3.66736 0.68281 H 4.00673 -3.58671 -1.09484 H 4.89723 -2.38891 -0.11426 H -0.45545 -0.47018 1.43035 H -0.65925 -2.19855 1.07844 H 0.76984 1.38359 -1.92575 H 0.59305 4.99249 0.39755 H 1.49993 3.77562 2.33492 H -2.73568 -1.08486 2.12653 H -5.09701 -0.75041 2.74471 H -6.77783 -0.17831 1.00451 H -6.06766 0.05648 -1.36801 H -3.69433 -0.27647 -1.99275 H 2.12934 1.78193 3.43315 H 1.67403 0.21925 2.73662 H 3.25599 0.90522 2.38281 H -1.0767 3.91376 -2.1351 H 0.24135 5.08515 -2.05878 H 0.40554 3.62105 -3.04409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3672 estimate D2E/DX2 ! ! R2 R(1,5) 1.5441 estimate D2E/DX2 ! ! R3 R(1,7) 1.2154 estimate D2E/DX2 ! ! R4 R(2,3) 1.4124 estimate D2E/DX2 ! ! R5 R(2,8) 1.4549 estimate D2E/DX2 ! ! R6 R(3,4) 1.2158 estimate D2E/DX2 ! ! R7 R(3,6) 1.3803 estimate D2E/DX2 ! ! R8 R(5,6) 1.4481 estimate D2E/DX2 ! ! R9 R(5,9) 1.4597 estimate D2E/DX2 ! ! R10 R(5,11) 1.5316 estimate D2E/DX2 ! ! R11 R(6,12) 1.4353 estimate D2E/DX2 ! ! R12 R(8,27) 1.0927 estimate D2E/DX2 ! ! R13 R(8,28) 1.092 estimate D2E/DX2 ! ! R14 R(8,29) 1.0892 estimate D2E/DX2 ! ! R15 R(9,10) 1.4058 estimate D2E/DX2 ! ! R16 R(10,14) 1.2867 estimate D2E/DX2 ! ! R17 R(11,14) 1.5088 estimate D2E/DX2 ! ! R18 R(11,30) 1.0925 estimate D2E/DX2 ! ! R19 R(11,31) 1.0944 estimate D2E/DX2 ! ! R20 R(12,13) 1.3981 estimate D2E/DX2 ! ! R21 R(12,19) 1.408 estimate D2E/DX2 ! ! R22 R(13,16) 1.3989 estimate D2E/DX2 ! ! R23 R(13,32) 1.0846 estimate D2E/DX2 ! ! R24 R(14,15) 1.4693 estimate D2E/DX2 ! ! R25 R(15,20) 1.4039 estimate D2E/DX2 ! ! R26 R(15,24) 1.4077 estimate D2E/DX2 ! ! R27 R(16,17) 1.3997 estimate D2E/DX2 ! ! R28 R(16,26) 1.5101 estimate D2E/DX2 ! ! R29 R(17,18) 1.3941 estimate D2E/DX2 ! ! R30 R(17,33) 1.0869 estimate D2E/DX2 ! ! R31 R(18,19) 1.4002 estimate D2E/DX2 ! ! R32 R(18,34) 1.0866 estimate D2E/DX2 ! ! R33 R(19,25) 1.5084 estimate D2E/DX2 ! ! R34 R(20,21) 1.3952 estimate D2E/DX2 ! ! R35 R(20,35) 1.0852 estimate D2E/DX2 ! ! R36 R(21,22) 1.3949 estimate D2E/DX2 ! ! R37 R(21,36) 1.0856 estimate D2E/DX2 ! ! R38 R(22,23) 1.3994 estimate D2E/DX2 ! ! R39 R(22,37) 1.0857 estimate D2E/DX2 ! ! R40 R(23,24) 1.3904 estimate D2E/DX2 ! ! R41 R(23,38) 1.0857 estimate D2E/DX2 ! ! R42 R(24,39) 1.0845 estimate D2E/DX2 ! ! R43 R(25,40) 1.0925 estimate D2E/DX2 ! ! R44 R(25,41) 1.0952 estimate D2E/DX2 ! ! R45 R(25,42) 1.095 estimate D2E/DX2 ! ! R46 R(26,43) 1.097 estimate D2E/DX2 ! ! R47 R(26,44) 1.0936 estimate D2E/DX2 ! ! R48 R(26,45) 1.0938 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.6375 estimate D2E/DX2 ! ! A2 A(2,1,7) 127.449 estimate D2E/DX2 ! ! A3 A(5,1,7) 125.9072 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.7355 estimate D2E/DX2 ! ! A5 A(1,2,8) 124.7658 estimate D2E/DX2 ! ! A6 A(3,2,8) 123.422 estimate D2E/DX2 ! ! A7 A(2,3,4) 124.9306 estimate D2E/DX2 ! ! A8 A(2,3,6) 107.2525 estimate D2E/DX2 ! ! A9 A(4,3,6) 127.8043 estimate D2E/DX2 ! ! A10 A(1,5,6) 102.149 estimate D2E/DX2 ! ! A11 A(1,5,9) 106.7261 estimate D2E/DX2 ! ! A12 A(1,5,11) 115.1214 estimate D2E/DX2 ! ! A13 A(6,5,9) 111.3024 estimate D2E/DX2 ! ! A14 A(6,5,11) 117.0655 estimate D2E/DX2 ! ! A15 A(9,5,11) 104.2439 estimate D2E/DX2 ! ! A16 A(3,6,5) 111.711 estimate D2E/DX2 ! ! A17 A(3,6,12) 123.3849 estimate D2E/DX2 ! ! A18 A(5,6,12) 124.7297 estimate D2E/DX2 ! ! A19 A(2,8,27) 110.328 estimate D2E/DX2 ! ! A20 A(2,8,28) 110.0304 estimate D2E/DX2 ! ! A21 A(2,8,29) 107.5549 estimate D2E/DX2 ! ! A22 A(27,8,28) 109.1958 estimate D2E/DX2 ! ! A23 A(27,8,29) 109.7923 estimate D2E/DX2 ! ! A24 A(28,8,29) 109.9236 estimate D2E/DX2 ! ! A25 A(5,9,10) 110.2738 estimate D2E/DX2 ! ! A26 A(9,10,14) 110.0105 estimate D2E/DX2 ! ! A27 A(5,11,14) 101.7747 estimate D2E/DX2 ! ! A28 A(5,11,30) 112.024 estimate D2E/DX2 ! ! A29 A(5,11,31) 110.7154 estimate D2E/DX2 ! ! A30 A(14,11,30) 112.7238 estimate D2E/DX2 ! ! A31 A(14,11,31) 110.9587 estimate D2E/DX2 ! ! A32 A(30,11,31) 108.5612 estimate D2E/DX2 ! ! A33 A(6,12,13) 118.6198 estimate D2E/DX2 ! ! A34 A(6,12,19) 119.9736 estimate D2E/DX2 ! ! A35 A(13,12,19) 121.4037 estimate D2E/DX2 ! ! A36 A(12,13,16) 121.112 estimate D2E/DX2 ! ! A37 A(12,13,32) 118.5857 estimate D2E/DX2 ! ! A38 A(16,13,32) 120.302 estimate D2E/DX2 ! ! A39 A(10,14,11) 113.1335 estimate D2E/DX2 ! ! A40 A(10,14,15) 121.8252 estimate D2E/DX2 ! ! A41 A(11,14,15) 125.0404 estimate D2E/DX2 ! ! A42 A(14,15,20) 120.197 estimate D2E/DX2 ! ! A43 A(14,15,24) 120.8068 estimate D2E/DX2 ! ! A44 A(20,15,24) 118.9961 estimate D2E/DX2 ! ! A45 A(13,16,17) 117.7303 estimate D2E/DX2 ! ! A46 A(13,16,26) 120.8412 estimate D2E/DX2 ! ! A47 A(17,16,26) 121.4261 estimate D2E/DX2 ! ! A48 A(16,17,18) 121.0345 estimate D2E/DX2 ! ! A49 A(16,17,33) 119.5584 estimate D2E/DX2 ! ! A50 A(18,17,33) 119.4069 estimate D2E/DX2 ! ! A51 A(17,18,19) 121.8485 estimate D2E/DX2 ! ! A52 A(17,18,34) 119.3883 estimate D2E/DX2 ! ! A53 A(19,18,34) 118.763 estimate D2E/DX2 ! ! A54 A(12,19,18) 116.8627 estimate D2E/DX2 ! ! A55 A(12,19,25) 122.3028 estimate D2E/DX2 ! ! A56 A(18,19,25) 120.8252 estimate D2E/DX2 ! ! A57 A(15,20,21) 120.4399 estimate D2E/DX2 ! ! A58 A(15,20,35) 120.2205 estimate D2E/DX2 ! ! A59 A(21,20,35) 119.3395 estimate D2E/DX2 ! ! A60 A(20,21,22) 120.1664 estimate D2E/DX2 ! ! A61 A(20,21,36) 119.632 estimate D2E/DX2 ! ! A62 A(22,21,36) 120.2016 estimate D2E/DX2 ! ! A63 A(21,22,23) 119.7607 estimate D2E/DX2 ! ! A64 A(21,22,37) 120.1371 estimate D2E/DX2 ! ! A65 A(23,22,37) 120.1021 estimate D2E/DX2 ! ! A66 A(22,23,24) 120.3034 estimate D2E/DX2 ! ! A67 A(22,23,38) 120.0529 estimate D2E/DX2 ! ! A68 A(24,23,38) 119.6436 estimate D2E/DX2 ! ! A69 A(15,24,23) 120.3334 estimate D2E/DX2 ! ! A70 A(15,24,39) 119.2405 estimate D2E/DX2 ! ! A71 A(23,24,39) 120.4261 estimate D2E/DX2 ! ! A72 A(19,25,40) 110.6486 estimate D2E/DX2 ! ! A73 A(19,25,41) 111.888 estimate D2E/DX2 ! ! A74 A(19,25,42) 110.8951 estimate D2E/DX2 ! ! A75 A(40,25,41) 108.0499 estimate D2E/DX2 ! ! A76 A(40,25,42) 108.2317 estimate D2E/DX2 ! ! A77 A(41,25,42) 106.965 estimate D2E/DX2 ! ! A78 A(16,26,43) 111.0765 estimate D2E/DX2 ! ! A79 A(16,26,44) 111.3391 estimate D2E/DX2 ! ! A80 A(16,26,45) 111.4337 estimate D2E/DX2 ! ! A81 A(43,26,44) 107.3622 estimate D2E/DX2 ! ! A82 A(43,26,45) 107.1901 estimate D2E/DX2 ! ! A83 A(44,26,45) 108.2429 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 4.737 estimate D2E/DX2 ! ! D2 D(5,1,2,8) -178.3632 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -176.1457 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.7542 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -6.8385 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 110.08 estimate D2E/DX2 ! ! D7 D(2,1,5,11) -134.7904 estimate D2E/DX2 ! ! D8 D(7,1,5,6) 174.0266 estimate D2E/DX2 ! ! D9 D(7,1,5,9) -69.0549 estimate D2E/DX2 ! ! D10 D(7,1,5,11) 46.0747 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 178.2885 estimate D2E/DX2 ! ! D12 D(1,2,3,6) -0.5014 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 1.3398 estimate D2E/DX2 ! ! D14 D(8,2,3,6) -177.4501 estimate D2E/DX2 ! ! D15 D(1,2,8,27) -61.2559 estimate D2E/DX2 ! ! D16 D(1,2,8,28) 59.2929 estimate D2E/DX2 ! ! D17 D(1,2,8,29) 179.0125 estimate D2E/DX2 ! ! D18 D(3,2,8,27) 115.2934 estimate D2E/DX2 ! ! D19 D(3,2,8,28) -124.1578 estimate D2E/DX2 ! ! D20 D(3,2,8,29) -4.4382 estimate D2E/DX2 ! ! D21 D(2,3,6,5) -4.3774 estimate D2E/DX2 ! ! D22 D(2,3,6,12) -179.7767 estimate D2E/DX2 ! ! D23 D(4,3,6,5) 176.8782 estimate D2E/DX2 ! ! D24 D(4,3,6,12) 1.4789 estimate D2E/DX2 ! ! D25 D(1,5,6,3) 6.8364 estimate D2E/DX2 ! ! D26 D(1,5,6,12) -177.838 estimate D2E/DX2 ! ! D27 D(9,5,6,3) -106.7369 estimate D2E/DX2 ! ! D28 D(9,5,6,12) 68.5886 estimate D2E/DX2 ! ! D29 D(11,5,6,3) 133.5396 estimate D2E/DX2 ! ! D30 D(11,5,6,12) -51.1349 estimate D2E/DX2 ! ! D31 D(1,5,9,10) 129.4056 estimate D2E/DX2 ! ! D32 D(6,5,9,10) -119.9206 estimate D2E/DX2 ! ! D33 D(11,5,9,10) 7.1539 estimate D2E/DX2 ! ! D34 D(1,5,11,14) -123.5877 estimate D2E/DX2 ! ! D35 D(1,5,11,30) 115.7501 estimate D2E/DX2 ! ! D36 D(1,5,11,31) -5.5878 estimate D2E/DX2 ! ! D37 D(6,5,11,14) 116.3716 estimate D2E/DX2 ! ! D38 D(6,5,11,30) -4.2906 estimate D2E/DX2 ! ! D39 D(6,5,11,31) -125.6285 estimate D2E/DX2 ! ! D40 D(9,5,11,14) -7.0379 estimate D2E/DX2 ! ! D41 D(9,5,11,30) -127.7 estimate D2E/DX2 ! ! D42 D(9,5,11,31) 110.962 estimate D2E/DX2 ! ! D43 D(3,6,12,13) 110.6056 estimate D2E/DX2 ! ! D44 D(3,6,12,19) -70.0083 estimate D2E/DX2 ! ! D45 D(5,6,12,13) -64.192 estimate D2E/DX2 ! ! D46 D(5,6,12,19) 115.1941 estimate D2E/DX2 ! ! D47 D(5,9,10,14) -4.1453 estimate D2E/DX2 ! ! D48 D(9,10,14,11) -0.9485 estimate D2E/DX2 ! ! D49 D(9,10,14,15) 179.3626 estimate D2E/DX2 ! ! D50 D(5,11,14,10) 5.2206 estimate D2E/DX2 ! ! D51 D(5,11,14,15) -175.1023 estimate D2E/DX2 ! ! D52 D(30,11,14,10) 125.392 estimate D2E/DX2 ! ! D53 D(30,11,14,15) -54.9308 estimate D2E/DX2 ! ! D54 D(31,11,14,10) -112.6044 estimate D2E/DX2 ! ! D55 D(31,11,14,15) 67.0727 estimate D2E/DX2 ! ! D56 D(6,12,13,16) 178.713 estimate D2E/DX2 ! ! D57 D(6,12,13,32) -1.4529 estimate D2E/DX2 ! ! D58 D(19,12,13,16) -0.664 estimate D2E/DX2 ! ! D59 D(19,12,13,32) 179.1701 estimate D2E/DX2 ! ! D60 D(6,12,19,18) -179.5412 estimate D2E/DX2 ! ! D61 D(6,12,19,25) 1.5638 estimate D2E/DX2 ! ! D62 D(13,12,19,18) -0.1725 estimate D2E/DX2 ! ! D63 D(13,12,19,25) -179.0676 estimate D2E/DX2 ! ! D64 D(12,13,16,17) 0.9827 estimate D2E/DX2 ! ! D65 D(12,13,16,26) -178.4564 estimate D2E/DX2 ! ! D66 D(32,13,16,17) -178.8486 estimate D2E/DX2 ! ! D67 D(32,13,16,26) 1.7123 estimate D2E/DX2 ! ! D68 D(10,14,15,20) 177.3281 estimate D2E/DX2 ! ! D69 D(10,14,15,24) -2.539 estimate D2E/DX2 ! ! D70 D(11,14,15,20) -2.3225 estimate D2E/DX2 ! ! D71 D(11,14,15,24) 177.8104 estimate D2E/DX2 ! ! D72 D(14,15,20,21) -179.8322 estimate D2E/DX2 ! ! D73 D(14,15,20,35) 0.0279 estimate D2E/DX2 ! ! D74 D(24,15,20,21) 0.0374 estimate D2E/DX2 ! ! D75 D(24,15,20,35) 179.8974 estimate D2E/DX2 ! ! D76 D(14,15,24,23) 179.8228 estimate D2E/DX2 ! ! D77 D(14,15,24,39) -0.234 estimate D2E/DX2 ! ! D78 D(20,15,24,23) -0.046 estimate D2E/DX2 ! ! D79 D(20,15,24,39) 179.8973 estimate D2E/DX2 ! ! D80 D(13,16,17,18) -0.4896 estimate D2E/DX2 ! ! D81 D(13,16,17,33) 179.3349 estimate D2E/DX2 ! ! D82 D(26,16,17,18) 178.9461 estimate D2E/DX2 ! ! D83 D(26,16,17,33) -1.2293 estimate D2E/DX2 ! ! D84 D(13,16,26,43) 86.3451 estimate D2E/DX2 ! ! D85 D(13,16,26,44) -154.0572 estimate D2E/DX2 ! ! D86 D(13,16,26,45) -33.0982 estimate D2E/DX2 ! ! D87 D(17,16,26,43) -93.0732 estimate D2E/DX2 ! ! D88 D(17,16,26,44) 26.5246 estimate D2E/DX2 ! ! D89 D(17,16,26,45) 147.4836 estimate D2E/DX2 ! ! D90 D(16,17,18,19) -0.3455 estimate D2E/DX2 ! ! D91 D(16,17,18,34) 179.8372 estimate D2E/DX2 ! ! D92 D(33,17,18,19) 179.8297 estimate D2E/DX2 ! ! D93 D(33,17,18,34) 0.0123 estimate D2E/DX2 ! ! D94 D(17,18,19,12) 0.6706 estimate D2E/DX2 ! ! D95 D(17,18,19,25) 179.583 estimate D2E/DX2 ! ! D96 D(34,18,19,12) -179.5109 estimate D2E/DX2 ! ! D97 D(34,18,19,25) -0.5985 estimate D2E/DX2 ! ! D98 D(12,19,25,40) -169.8512 estimate D2E/DX2 ! ! D99 D(12,19,25,41) -49.3048 estimate D2E/DX2 ! ! D100 D(12,19,25,42) 70.0336 estimate D2E/DX2 ! ! D101 D(18,19,25,40) 11.2966 estimate D2E/DX2 ! ! D102 D(18,19,25,41) 131.843 estimate D2E/DX2 ! ! D103 D(18,19,25,42) -108.8185 estimate D2E/DX2 ! ! D104 D(15,20,21,22) -0.0283 estimate D2E/DX2 ! ! D105 D(15,20,21,36) 179.9749 estimate D2E/DX2 ! ! D106 D(35,20,21,22) -179.8896 estimate D2E/DX2 ! ! D107 D(35,20,21,36) 0.1136 estimate D2E/DX2 ! ! D108 D(20,21,22,23) 0.027 estimate D2E/DX2 ! ! D109 D(20,21,22,37) -179.9479 estimate D2E/DX2 ! ! D110 D(36,21,22,23) -179.9762 estimate D2E/DX2 ! ! D111 D(36,21,22,37) 0.0489 estimate D2E/DX2 ! ! D112 D(21,22,23,24) -0.0357 estimate D2E/DX2 ! ! D113 D(21,22,23,38) -179.9578 estimate D2E/DX2 ! ! D114 D(37,22,23,24) 179.9392 estimate D2E/DX2 ! ! D115 D(37,22,23,38) 0.0171 estimate D2E/DX2 ! ! D116 D(22,23,24,15) 0.0455 estimate D2E/DX2 ! ! D117 D(22,23,24,39) -179.8971 estimate D2E/DX2 ! ! D118 D(38,23,24,15) 179.9679 estimate D2E/DX2 ! ! D119 D(38,23,24,39) 0.0254 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 1.549379 -2.479353 -0.272110 2 7 0 2.856602 -2.088844 -0.183162 3 6 0 2.975142 -0.690203 -0.026000 4 8 0 4.024744 -0.091034 0.106624 5 6 0 0.702149 -1.188447 -0.283875 6 7 0 1.697187 -0.168498 -0.025756 7 8 0 1.120479 -3.614139 -0.346105 8 6 0 3.994652 -2.995263 -0.176979 9 8 0 0.148916 -1.061295 -1.628646 10 7 0 -1.238662 -0.844760 -1.566056 11 6 0 -0.527483 -1.209348 0.629073 12 6 0 1.416086 1.232516 0.109316 13 6 0 0.910476 1.923678 -0.995798 14 6 0 -1.639286 -0.906601 -0.344922 15 6 0 -3.048114 -0.703715 0.019520 16 6 0 0.593138 3.283693 -0.914487 17 6 0 0.818846 3.933400 0.304579 18 6 0 1.332685 3.244116 1.402053 19 6 0 1.638269 1.879088 1.340206 20 6 0 -3.457589 -0.834094 1.356075 21 6 0 -4.794733 -0.645972 1.707286 22 6 0 -5.737590 -0.325429 0.730552 23 6 0 -5.337882 -0.193563 -0.604010 24 6 0 -4.006580 -0.379812 -0.959330 25 6 0 2.202127 1.158161 2.539186 26 6 0 0.014956 4.016098 -2.101834 27 1 0 3.939956 -3.667363 0.682809 28 1 0 4.006735 -3.586706 -1.094836 29 1 0 4.897233 -2.388905 -0.114264 30 1 0 -0.455445 -0.470179 1.430351 31 1 0 -0.659251 -2.198551 1.078437 32 1 0 0.769843 1.383585 -1.925746 33 1 0 0.593054 4.992489 0.397554 34 1 0 1.499932 3.775615 2.334919 35 1 0 -2.735675 -1.084865 2.126530 36 1 0 -5.097010 -0.750409 2.744711 37 1 0 -6.777827 -0.178313 1.004507 38 1 0 -6.067665 0.056476 -1.368009 39 1 0 -3.694326 -0.276470 -1.992749 40 1 0 2.129339 1.781926 3.433145 41 1 0 1.674033 0.219251 2.736621 42 1 0 3.255995 0.905219 2.382814 43 1 0 -1.076704 3.913757 -2.135095 44 1 0 0.241351 5.085154 -2.058777 45 1 0 0.405542 3.621048 -3.044092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.367202 0.000000 3 C 2.300962 1.412426 0.000000 4 O 3.460482 2.332333 1.215836 0.000000 5 C 1.544142 2.337205 2.341206 3.520858 0.000000 6 N 2.328645 2.248722 1.380342 2.332605 1.448110 7 O 1.215389 2.316721 3.477304 4.588244 2.462286 8 C 2.500914 1.454920 2.524975 2.918198 3.757205 9 O 2.410887 3.236795 3.270128 4.355986 1.459672 10 N 3.481288 4.497925 4.489076 5.573994 2.351352 11 C 2.595843 3.589606 3.600974 4.716604 1.531635 12 C 3.733795 3.632088 2.479075 2.925216 2.554480 13 C 4.507616 4.533003 3.469255 3.869504 3.199306 14 C 3.556183 4.651545 4.630495 5.740233 2.359127 15 C 4.937092 6.068388 6.023443 7.099879 3.793611 16 C 5.877052 5.875565 4.717542 4.920099 4.517698 17 C 6.479942 6.376344 5.112397 5.149081 5.156861 18 C 5.967233 5.768509 4.496206 4.477560 4.784093 19 C 4.647954 4.421478 3.202344 3.331421 3.594959 20 C 5.516121 6.619113 6.581099 7.622242 4.485356 21 C 6.893987 8.012403 7.960979 8.980715 5.871517 22 C 7.664505 8.820694 8.753121 9.785060 6.576025 23 C 7.264252 8.421328 8.347881 9.390116 6.129784 24 C 5.979049 7.115230 7.050666 8.106899 4.825169 25 C 4.643380 4.287488 3.254870 3.286302 3.965624 26 C 6.920493 7.001898 5.934733 6.150140 5.555583 27 H 2.835154 2.101258 3.208856 3.623439 4.190811 28 H 2.818103 2.097033 3.255200 3.696424 4.162883 29 H 3.352793 2.063724 2.566673 2.467841 4.366760 30 H 3.309754 4.024072 3.733403 4.687014 2.189635 31 H 2.604011 3.736963 4.087017 5.227414 2.174768 32 H 4.273696 4.410094 3.573930 4.110889 3.052158 33 H 7.562502 7.456954 6.176304 6.140305 6.219342 34 H 6.776701 6.524811 5.262482 5.127470 5.668902 35 H 5.104876 6.133206 6.115764 7.125376 4.199930 36 H 7.500996 8.580431 8.534641 9.518439 6.557016 37 H 8.733092 9.893579 9.820610 10.840173 7.657045 38 H 8.102517 9.254664 9.172288 10.200638 6.968182 39 H 5.942199 7.033773 6.965707 8.001612 4.804263 40 H 5.676598 5.346910 4.335030 4.262192 4.967517 41 H 4.043571 3.905241 3.186231 3.541045 3.471249 42 H 4.627795 3.963352 2.902867 2.600872 4.244620 43 H 7.158134 7.437214 6.485537 6.862101 5.711726 44 H 7.881934 7.862806 6.705262 6.767270 6.536106 45 H 6.797583 6.840722 5.856501 6.066728 5.553199 6 7 8 9 10 6 N 0.000000 7 O 3.508227 0.000000 8 C 3.645794 2.944908 0.000000 9 O 2.400726 3.017592 4.542825 0.000000 10 N 3.383647 3.837094 5.825957 1.405766 0.000000 11 C 2.541914 3.074048 4.928379 2.361510 2.336085 12 C 1.435306 4.876972 4.960351 3.144487 3.764257 13 C 2.436616 5.579751 5.863326 3.144922 3.550808 14 C 3.432013 3.866144 6.010988 2.206704 1.286659 15 C 4.775603 5.097197 7.408803 3.614598 2.409992 16 C 3.731808 6.941270 7.179102 4.425639 4.563349 17 C 4.207870 7.581538 7.637016 5.397513 5.528420 18 C 3.717181 7.080731 6.964859 5.396574 5.669251 19 C 2.462099 5.769514 5.622605 4.436001 4.913496 20 C 5.378121 5.620033 7.909286 4.686903 3.669142 21 C 6.736204 6.929370 9.291012 5.978344 4.837347 22 C 7.474794 7.681661 10.132530 6.384220 5.077841 23 C 7.058839 7.312816 9.753362 5.648698 4.260657 24 C 5.783526 6.092918 8.454133 4.263866 2.871526 25 C 2.931538 5.680644 5.276517 5.149027 5.718718 26 C 4.964962 7.907293 8.288681 5.101154 5.048421 27 H 4.215938 3.001824 1.092678 5.148437 6.312097 28 H 4.261583 2.981916 1.091976 4.641705 5.937550 29 H 3.895938 3.977288 1.089154 5.157753 6.491632 30 H 2.616311 3.940028 5.363108 3.173662 3.119647 31 H 3.300478 2.683402 4.885656 3.045453 3.026848 32 H 2.622764 5.253138 5.712433 2.539932 3.021422 33 H 5.294723 8.654782 8.700870 6.399300 6.425296 34 H 4.600839 7.870218 7.640553 6.397718 6.638175 35 H 5.012218 5.232693 7.365669 4.735268 3.991728 36 H 7.360382 7.510743 9.809891 6.836859 5.786058 37 H 8.537412 8.718503 11.197206 7.462769 6.142825 38 H 7.883222 8.135546 10.582149 6.321647 4.916373 39 H 5.740133 6.085542 8.355192 3.939420 2.556424 40 H 3.994359 6.664687 6.271676 6.134143 6.575327 41 H 2.789554 4.950202 4.920105 4.798055 5.303672 42 H 3.063325 5.694912 4.723549 5.441776 6.233614 43 H 5.367363 8.043464 8.791327 5.148765 4.795156 44 H 5.818375 8.909759 9.106128 6.162174 6.131647 45 H 5.013916 7.754882 8.054664 4.898334 4.983115 11 12 13 14 15 11 C 0.000000 12 C 3.163907 0.000000 13 C 3.811008 1.398078 0.000000 14 C 1.508784 3.757320 3.864635 0.000000 15 C 2.642120 4.866840 4.858446 1.469278 0.000000 16 C 4.881166 2.435722 1.398912 4.781912 5.480010 17 C 5.325951 2.773012 2.395487 5.467163 6.044624 18 C 4.887849 2.392626 2.769748 5.395645 6.057076 19 C 3.838571 1.408017 2.447159 4.619750 5.511558 20 C 3.042182 5.438565 5.675967 2.490958 1.403940 21 C 4.437269 6.682552 6.816097 3.773106 2.429520 22 C 5.285530 7.347667 7.227416 4.276740 2.807481 23 C 5.068752 6.939641 6.608947 3.775601 2.427361 24 C 3.913473 5.757336 5.429994 2.501816 1.407735 25 C 4.087102 2.554928 3.840637 5.228554 6.113945 26 C 5.920927 3.821083 2.530512 5.482355 6.013250 27 H 5.099288 5.541446 6.576869 6.309198 7.619467 28 H 5.402113 5.602352 6.321468 6.294671 7.702228 29 H 5.601022 5.028227 5.938830 6.706453 8.123195 30 H 1.092523 2.854283 3.671851 2.177966 2.960898 31 H 1.094447 4.125341 4.874348 2.157673 3.010400 32 H 3.864383 2.140544 1.084565 3.680742 4.766306 33 H 6.306503 3.859775 3.385231 6.350896 6.771097 34 H 5.645368 3.380487 3.856268 6.241745 6.790449 35 H 2.670952 5.164932 5.665217 2.709598 2.163882 36 H 5.056395 7.300529 7.565186 4.639621 3.409812 37 H 6.345927 8.362536 8.217639 5.362459 3.893200 38 H 6.023642 7.718296 7.233218 4.645941 3.408932 39 H 4.215816 5.728178 5.199881 2.708429 2.156236 40 H 4.885616 3.443606 4.595787 5.975324 6.681113 41 H 3.365906 2.827715 4.173613 4.662782 5.525683 42 H 4.675650 2.942989 4.237185 5.889568 6.922111 43 H 5.847091 4.294233 3.034353 5.172724 5.463504 44 H 6.887409 4.574216 3.401850 6.509625 6.975020 45 H 6.139658 4.082924 2.707680 5.653888 6.325902 16 17 18 19 20 16 C 0.000000 17 C 1.399709 0.000000 18 C 2.432047 1.394128 0.000000 19 C 2.854620 2.442166 1.400181 0.000000 20 C 6.206449 6.490188 6.291314 5.773160 0.000000 21 C 7.165551 7.379058 7.264379 6.920563 1.395239 22 C 7.470611 7.829810 7.948670 7.722362 2.418351 23 C 6.882202 7.467440 7.767779 7.532764 2.790648 24 C 5.880534 6.594392 6.871443 6.500370 2.422574 25 C 4.362865 3.822157 2.529863 1.508385 6.115653 26 C 1.510134 2.538484 3.822249 4.364584 6.894930 27 H 7.878434 8.225326 7.421840 6.040948 7.950118 28 H 7.673823 8.286917 7.748879 6.435368 8.324660 29 H 7.165470 7.535264 6.836384 5.563461 8.624522 30 H 4.548554 4.720454 4.122402 3.148145 3.025032 31 H 5.966173 6.354876 5.804753 4.687671 3.125623 32 H 2.159694 3.387965 3.853909 3.415572 5.793067 33 H 2.154399 1.086874 2.147762 3.416772 7.160694 34 H 3.409238 2.147337 1.086601 2.146021 6.839924 35 H 6.277984 6.413822 5.984689 5.341789 1.085194 36 H 7.876642 7.930300 7.687648 7.365519 2.150120 37 H 8.366549 8.666344 8.812007 8.670425 3.402592 38 H 7.415316 8.077879 8.520532 8.368857 3.876370 39 H 5.676245 6.585548 7.013562 6.647675 3.403177 40 H 4.849445 4.016735 2.626403 2.151972 6.509343 41 H 4.887712 4.521181 3.323763 2.169404 5.417471 42 H 4.860056 4.407793 3.182994 2.156963 7.010821 43 H 2.162230 3.089580 4.331858 4.856817 6.356018 44 H 2.162965 2.691745 4.069125 4.876815 7.770513 45 H 2.164305 3.388507 4.557398 4.876075 7.357550 21 22 23 24 25 21 C 0.000000 22 C 1.394897 0.000000 23 C 2.416976 1.399361 0.000000 24 C 2.793361 2.419722 1.390434 0.000000 25 C 7.273445 8.277155 8.280011 7.290612 0.000000 26 C 7.705673 7.743581 6.972632 6.066473 5.872869 27 H 9.299094 10.238442 9.990068 8.755115 5.454527 28 H 9.693588 10.436467 9.953703 8.632250 6.243115 29 H 10.014493 10.866053 10.479359 9.166705 5.185178 30 H 4.351668 5.330265 5.296540 4.281273 3.308126 31 H 4.461857 5.423941 5.360988 4.320291 4.646374 32 H 6.948563 7.233487 6.445051 5.182446 4.694451 33 H 7.907964 8.274551 7.941931 7.201346 4.677368 34 H 7.717977 8.471970 8.434891 7.644693 2.717695 35 H 2.146651 3.396615 3.875790 3.410987 5.439057 36 H 1.085601 2.155873 3.403238 3.878956 7.547336 37 H 2.155288 1.085720 2.158935 3.402509 9.207659 38 H 3.401651 2.158416 1.085724 2.146028 9.212456 39 H 3.877846 3.404951 2.153310 1.084498 7.573953 40 H 7.537642 8.580998 8.715536 7.849615 1.092494 41 H 6.607047 7.697606 7.777993 6.803550 1.095178 42 H 8.226588 9.226540 9.164233 8.097298 1.095020 43 H 7.027002 6.921451 6.113259 5.329290 6.339791 44 H 8.508301 8.532438 7.817227 7.008534 6.356664 45 H 8.235649 8.219531 7.313835 6.310304 6.361330 26 27 28 29 30 26 C 0.000000 27 H 9.066170 0.000000 28 H 8.645865 1.780726 0.000000 29 H 8.295247 1.784982 1.785843 0.000000 30 H 5.729249 5.486379 6.000030 5.892241 0.000000 31 H 7.013597 4.844237 5.331183 5.686236 1.775570 32 H 2.744264 6.508936 5.989297 5.877797 4.025066 33 H 2.744900 9.288496 9.353236 8.559959 5.657452 34 H 4.684844 8.005068 8.500062 7.452614 4.761146 35 H 7.173901 7.301895 7.880133 8.061201 2.462103 36 H 8.505339 9.717346 10.279342 10.523464 4.832204 37 H 8.566466 11.275985 11.503528 11.935049 6.343425 38 H 7.294888 10.873146 10.716386 11.304015 6.293266 39 H 5.674224 8.771489 8.430317 9.044665 4.716512 40 H 6.332309 6.366901 7.269762 6.135241 3.970424 41 H 6.370183 4.945535 5.882760 5.031803 2.591589 42 H 6.347753 4.926086 5.730188 4.447506 4.071080 43 H 1.096951 9.517397 9.120331 8.916010 5.684827 44 H 1.093613 9.889516 9.503076 9.017756 6.597065 45 H 1.093834 8.916435 8.289747 8.054732 6.123731 31 32 33 34 35 31 H 0.000000 32 H 4.888673 0.000000 33 H 7.330957 4.295715 0.000000 34 H 6.475452 4.940456 2.461015 0.000000 35 H 2.578824 5.899393 7.141710 6.450431 0.000000 36 H 4.956540 7.796606 8.418245 8.010772 2.463719 37 H 6.443896 8.245801 9.024160 9.269565 4.291825 38 H 6.349897 6.987403 8.476238 9.209354 4.961514 39 H 4.726337 4.763305 7.201188 7.882158 4.305923 40 H 5.400470 5.542979 4.677895 2.361578 5.796041 41 H 3.746939 4.889877 5.424348 3.583211 4.638799 42 H 5.163714 4.997347 5.266715 3.365297 6.318720 43 H 6.918191 3.139320 3.219637 5.161314 6.774943 44 H 7.981576 3.741472 2.483112 4.754312 8.027989 45 H 7.210878 2.527776 3.709574 5.491388 7.664737 36 37 38 39 40 36 H 0.000000 37 H 2.486111 0.000000 38 H 4.302058 2.487627 0.000000 39 H 4.963433 4.301297 2.476669 0.000000 40 H 7.688094 9.438137 9.655006 8.221459 0.000000 41 H 6.840126 8.636678 8.764039 7.171608 1.770424 42 H 8.523190 10.185841 10.085617 8.297524 1.772333 43 H 7.856832 7.687974 6.354269 4.942693 6.769691 44 H 9.253399 9.292828 8.097435 6.651385 6.681094 45 H 9.104831 9.078937 7.577456 5.753685 6.950428 41 42 43 44 45 41 H 0.000000 42 H 1.760209 0.000000 43 H 6.704442 6.945148 0.000000 44 H 6.980360 6.803504 1.765011 0.000000 45 H 6.826268 6.704634 1.763238 1.772403 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 1.549379 -2.479353 -0.272110 2 7 0 2.856602 -2.088844 -0.183162 3 6 0 2.975142 -0.690203 -0.026000 4 8 0 4.024744 -0.091034 0.106624 5 6 0 0.702149 -1.188447 -0.283875 6 7 0 1.697187 -0.168498 -0.025756 7 8 0 1.120479 -3.614139 -0.346105 8 6 0 3.994652 -2.995263 -0.176979 9 8 0 0.148916 -1.061295 -1.628646 10 7 0 -1.238662 -0.844760 -1.566056 11 6 0 -0.527483 -1.209348 0.629073 12 6 0 1.416086 1.232516 0.109316 13 6 0 0.910476 1.923678 -0.995798 14 6 0 -1.639286 -0.906601 -0.344922 15 6 0 -3.048114 -0.703715 0.019520 16 6 0 0.593138 3.283693 -0.914487 17 6 0 0.818846 3.933400 0.304579 18 6 0 1.332685 3.244116 1.402053 19 6 0 1.638269 1.879088 1.340206 20 6 0 -3.457589 -0.834094 1.356075 21 6 0 -4.794733 -0.645972 1.707286 22 6 0 -5.737590 -0.325429 0.730552 23 6 0 -5.337882 -0.193563 -0.604010 24 6 0 -4.006580 -0.379812 -0.959330 25 6 0 2.202127 1.158161 2.539186 26 6 0 0.014956 4.016098 -2.101834 27 1 0 3.939956 -3.667363 0.682809 28 1 0 4.006735 -3.586706 -1.094836 29 1 0 4.897233 -2.388905 -0.114264 30 1 0 -0.455445 -0.470179 1.430351 31 1 0 -0.659251 -2.198551 1.078437 32 1 0 0.769843 1.383585 -1.925746 33 1 0 0.593054 4.992489 0.397554 34 1 0 1.499932 3.775615 2.334919 35 1 0 -2.735675 -1.084865 2.126530 36 1 0 -5.097010 -0.750409 2.744711 37 1 0 -6.777827 -0.178313 1.004507 38 1 0 -6.067665 0.056476 -1.368009 39 1 0 -3.694326 -0.276470 -1.992749 40 1 0 2.129339 1.781926 3.433145 41 1 0 1.674033 0.219251 2.736621 42 1 0 3.255995 0.905219 2.382814 43 1 0 -1.076704 3.913757 -2.135095 44 1 0 0.241351 5.085154 -2.058777 45 1 0 0.405542 3.621048 -3.044092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2674464 0.1633393 0.1232490 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 2319.4802880206 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) = -1163.53042606 A.U. after 15 cycles Convg = 0.4674D-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 -- -19.20315 -19.14590 -19.13608 -14.39606 -14.39106 Alpha occ. eigenvalues -- -14.38360 -10.33305 -10.31071 -10.30534 -10.24324 Alpha occ. eigenvalues -- -10.23354 -10.23228 -10.22197 -10.21559 -10.20532 Alpha occ. eigenvalues -- -10.20493 -10.20213 -10.20155 -10.20057 -10.20019 Alpha occ. eigenvalues -- -10.19949 -10.19236 -10.19144 -10.19069 -10.18714 Alpha occ. eigenvalues -- -10.18527 -1.11120 -1.07863 -1.05215 -0.98710 Alpha occ. eigenvalues -- -0.94043 -0.88905 -0.86123 -0.85207 -0.80427 Alpha occ. eigenvalues -- -0.78829 -0.76625 -0.75815 -0.75485 -0.72809 Alpha occ. eigenvalues -- -0.72229 -0.67767 -0.66250 -0.64272 -0.63788 Alpha occ. eigenvalues -- -0.61498 -0.60500 -0.60113 -0.58318 -0.56493 Alpha occ. eigenvalues -- -0.54469 -0.51927 -0.50193 -0.49660 -0.48873 Alpha occ. eigenvalues -- -0.48465 -0.47806 -0.47169 -0.46539 -0.45989 Alpha occ. eigenvalues -- -0.44532 -0.43925 -0.43722 -0.43063 -0.42771 Alpha occ. eigenvalues -- -0.42291 -0.42130 -0.41647 -0.41399 -0.40991 Alpha occ. eigenvalues -- -0.40731 -0.40157 -0.39953 -0.38715 -0.38047 Alpha occ. eigenvalues -- -0.37540 -0.37320 -0.35485 -0.35393 -0.35216 Alpha occ. eigenvalues -- -0.34842 -0.34508 -0.31458 -0.30540 -0.28734 Alpha occ. eigenvalues -- -0.28265 -0.27471 -0.27018 -0.26185 -0.24694 Alpha occ. eigenvalues -- -0.23745 -0.23217 Alpha virt. eigenvalues -- -0.05027 -0.02768 -0.01327 -0.01094 -0.00343 Alpha virt. eigenvalues -- 0.03585 0.05729 0.08091 0.08357 0.09814 Alpha virt. eigenvalues -- 0.10812 0.11059 0.11506 0.11950 0.12489 Alpha virt. eigenvalues -- 0.12880 0.13882 0.14537 0.14861 0.15220 Alpha virt. eigenvalues -- 0.15580 0.16178 0.16345 0.16948 0.17235 Alpha virt. eigenvalues -- 0.17466 0.18000 0.18366 0.19364 0.19452 Alpha virt. eigenvalues -- 0.19841 0.21785 0.22652 0.22920 0.24060 Alpha virt. eigenvalues -- 0.24303 0.25349 0.25701 0.27997 0.29199 Alpha virt. eigenvalues -- 0.29471 0.30147 0.30845 0.32185 0.32467 Alpha virt. eigenvalues -- 0.33385 0.34861 0.35877 0.36674 0.37942 Alpha virt. eigenvalues -- 0.38289 0.39441 0.43701 0.45016 0.46332 Alpha virt. eigenvalues -- 0.47636 0.48343 0.48463 0.48929 0.50100 Alpha virt. eigenvalues -- 0.50724 0.51430 0.52438 0.52635 0.52997 Alpha virt. eigenvalues -- 0.53608 0.54056 0.55252 0.55611 0.55862 Alpha virt. eigenvalues -- 0.56278 0.57230 0.57620 0.58233 0.58536 Alpha virt. eigenvalues -- 0.58877 0.59258 0.59580 0.60453 0.60739 Alpha virt. eigenvalues -- 0.60779 0.61136 0.61990 0.63107 0.63863 Alpha virt. eigenvalues -- 0.64150 0.64743 0.65238 0.66008 0.67002 Alpha virt. eigenvalues -- 0.67668 0.68869 0.69900 0.70557 0.71058 Alpha virt. eigenvalues -- 0.71751 0.72493 0.73226 0.73829 0.74461 Alpha virt. eigenvalues -- 0.75420 0.75966 0.76602 0.77896 0.78699 Alpha virt. eigenvalues -- 0.79822 0.80461 0.80633 0.80888 0.81412 Alpha virt. eigenvalues -- 0.81766 0.82244 0.82467 0.83813 0.84260 Alpha virt. eigenvalues -- 0.84747 0.84963 0.85519 0.86662 0.87303 Alpha virt. eigenvalues -- 0.87899 0.88265 0.88828 0.89410 0.89511 Alpha virt. eigenvalues -- 0.90380 0.90646 0.92730 0.93142 0.93702 Alpha virt. eigenvalues -- 0.94226 0.95123 0.95936 0.96946 0.98086 Alpha virt. eigenvalues -- 0.99261 1.00199 1.01433 1.01596 1.03327 Alpha virt. eigenvalues -- 1.04117 1.05448 1.05747 1.07026 1.07668 Alpha virt. eigenvalues -- 1.09752 1.10595 1.10789 1.12470 1.13395 Alpha virt. eigenvalues -- 1.13986 1.14968 1.16081 1.16274 1.17440 Alpha virt. eigenvalues -- 1.18473 1.19427 1.20619 1.22100 1.24380 Alpha virt. eigenvalues -- 1.24982 1.25519 1.28111 1.28894 1.29722 Alpha virt. eigenvalues -- 1.30298 1.31478 1.32306 1.33198 1.34744 Alpha virt. eigenvalues -- 1.35468 1.36759 1.38007 1.39248 1.39669 Alpha virt. eigenvalues -- 1.40803 1.40939 1.41124 1.41699 1.43844 Alpha virt. eigenvalues -- 1.44169 1.44928 1.46654 1.49788 1.50122 Alpha virt. eigenvalues -- 1.52611 1.54452 1.57277 1.58091 1.59899 Alpha virt. eigenvalues -- 1.61751 1.64309 1.66264 1.68038 1.68343 Alpha virt. eigenvalues -- 1.69084 1.70815 1.71804 1.72845 1.73183 Alpha virt. eigenvalues -- 1.73746 1.74965 1.76634 1.76858 1.77228 Alpha virt. eigenvalues -- 1.78186 1.78809 1.79883 1.80407 1.81496 Alpha virt. eigenvalues -- 1.82846 1.83404 1.84499 1.84722 1.85709 Alpha virt. eigenvalues -- 1.86279 1.86491 1.87980 1.88444 1.88801 Alpha virt. eigenvalues -- 1.89886 1.91523 1.91693 1.92555 1.92911 Alpha virt. eigenvalues -- 1.93573 1.95198 1.95583 1.96307 1.96321 Alpha virt. eigenvalues -- 1.98061 1.98418 1.99090 1.99248 2.00231 Alpha virt. eigenvalues -- 2.01090 2.01906 2.02664 2.03760 2.04038 Alpha virt. eigenvalues -- 2.04389 2.04679 2.05783 2.07508 2.08277 Alpha virt. eigenvalues -- 2.09505 2.09706 2.10370 2.11002 2.11433 Alpha virt. eigenvalues -- 2.12608 2.12761 2.13414 2.15218 2.15780 Alpha virt. eigenvalues -- 2.16457 2.18205 2.19302 2.19899 2.22601 Alpha virt. eigenvalues -- 2.24193 2.26058 2.26926 2.27594 2.28868 Alpha virt. eigenvalues -- 2.29358 2.30674 2.30827 2.31932 2.32675 Alpha virt. eigenvalues -- 2.33279 2.34978 2.36177 2.36397 2.37074 Alpha virt. eigenvalues -- 2.37619 2.39623 2.40123 2.40801 2.42904 Alpha virt. eigenvalues -- 2.42958 2.43945 2.44305 2.44525 2.45899 Alpha virt. eigenvalues -- 2.46747 2.47670 2.48534 2.48927 2.50158 Alpha virt. eigenvalues -- 2.51257 2.51447 2.52453 2.52538 2.55448 Alpha virt. eigenvalues -- 2.55735 2.56673 2.57669 2.58916 2.59293 Alpha virt. eigenvalues -- 2.60546 2.62395 2.63675 2.64013 2.64242 Alpha virt. eigenvalues -- 2.65602 2.65638 2.66916 2.67105 2.67945 Alpha virt. eigenvalues -- 2.69766 2.71175 2.72147 2.73320 2.73993 Alpha virt. eigenvalues -- 2.74575 2.75891 2.77054 2.77433 2.79109 Alpha virt. eigenvalues -- 2.79992 2.81674 2.82645 2.84657 2.85175 Alpha virt. eigenvalues -- 2.86597 2.86966 2.88599 2.89312 2.90732 Alpha virt. eigenvalues -- 2.92466 2.94586 2.96433 2.96652 3.00875 Alpha virt. eigenvalues -- 3.03114 3.04920 3.05323 3.06999 3.08169 Alpha virt. eigenvalues -- 3.10746 3.16400 3.17523 3.18215 3.19341 Alpha virt. eigenvalues -- 3.20401 3.21781 3.23064 3.24671 3.25297 Alpha virt. eigenvalues -- 3.27820 3.29437 3.31910 3.33155 3.39395 Alpha virt. eigenvalues -- 3.40437 3.42207 3.42886 3.43363 3.44053 Alpha virt. eigenvalues -- 3.45261 3.45668 3.46706 3.48171 3.50580 Alpha virt. eigenvalues -- 3.76409 3.87968 3.88987 4.04022 4.07494 Alpha virt. eigenvalues -- 4.10814 4.12405 4.13176 4.15104 4.15493 Alpha virt. eigenvalues -- 4.17968 4.19966 4.23775 4.31348 4.34514 Alpha virt. eigenvalues -- 4.39710 4.41237 4.42535 4.46079 4.48176 Alpha virt. eigenvalues -- 4.49606 4.56497 4.58033 4.63478 4.78745 Alpha virt. eigenvalues -- 4.85064 4.86836 4.95489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.467183 0.213648 -0.043884 -0.000179 0.273720 -0.025703 2 N 0.213648 7.286468 0.251942 -0.079659 -0.089990 -0.115004 3 C -0.043884 0.251942 4.211541 0.596116 -0.048254 0.262401 4 O -0.000179 -0.079659 0.596116 8.049922 0.000794 -0.084166 5 C 0.273720 -0.089990 -0.048254 0.000794 4.991954 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-0.000001 4 O 0.000000 0.000000 0.000000 5 C -0.000001 0.000000 0.000001 6 N 0.000003 0.000001 -0.000004 7 O 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 -0.000002 10 N 0.000008 0.000000 -0.000002 11 C 0.000001 0.000000 0.000000 12 C -0.000166 -0.000150 0.000155 13 C -0.002504 0.002751 -0.003311 14 C 0.000000 0.000000 0.000001 15 C 0.000000 0.000000 0.000000 16 C -0.026639 -0.028139 -0.027703 17 C -0.001345 -0.003801 0.002740 18 C -0.000159 0.000198 -0.000204 19 C 0.000031 -0.000010 0.000006 20 C 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 24 C 0.000001 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 26 C 0.373051 0.374210 0.375710 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 0.000653 0.000032 0.003915 33 H 0.000486 0.004873 0.000044 34 H 0.000002 -0.000003 0.000003 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 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 43 H 0.588316 -0.031025 -0.030697 44 H -0.031025 0.595383 -0.027872 45 H -0.030697 -0.027872 0.585489 Mulliken atomic charges: 1 1 C 0.592730 2 N -0.528112 3 C 0.801796 4 O -0.509466 5 C 0.389330 6 N -0.617702 7 O -0.487583 8 C -0.183228 9 O -0.398824 10 N -0.196561 11 C -0.293652 12 C 0.177369 13 C -0.107398 14 C 0.261700 15 C 0.108427 16 C 0.104589 17 C -0.101904 18 C -0.141617 19 C 0.144531 20 C -0.133843 21 C -0.090841 22 C -0.077987 23 C -0.091996 24 C -0.103002 25 C -0.389992 26 C -0.379837 27 H 0.139657 28 H 0.146356 29 H 0.156293 30 H 0.150452 31 H 0.164355 32 H 0.114945 33 H 0.080248 34 H 0.082698 35 H 0.086849 36 H 0.091999 37 H 0.092073 38 H 0.094574 39 H 0.118895 40 H 0.109189 41 H 0.103937 42 H 0.155279 43 H 0.129983 44 H 0.113553 45 H 0.121735 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.592730 2 N -0.528112 3 C 0.801796 4 O -0.509466 5 C 0.389330 6 N -0.617702 7 O -0.487583 8 C 0.259078 9 O -0.398824 10 N -0.196561 11 C 0.021155 12 C 0.177369 13 C 0.007547 14 C 0.261700 15 C 0.108427 16 C 0.104589 17 C -0.021656 18 C -0.058920 19 C 0.144531 20 C -0.046994 21 C 0.001158 22 C 0.014086 23 C 0.002579 24 C 0.015893 25 C -0.021586 26 C -0.014565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 9183.4845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0530 Y= 1.6194 Z= 2.9568 Tot= 3.9472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.2665 YY= -150.0439 ZZ= -142.9649 XY= -9.4402 XZ= -1.1979 YZ= -5.6544 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4919 YY= -5.2855 ZZ= 1.7935 XY= -9.4402 XZ= -1.1979 YZ= -5.6544 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.2809 YYY= 56.1462 ZZZ= 8.2291 XYY= 41.2144 XXY= -55.4200 XXZ= 1.1287 XZZ= 5.2724 YZZ= 3.5206 YYZ= 4.1761 XYZ= 13.6890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6533.0629 YYYY= -3917.2679 ZZZZ= -1339.9096 XXXY= -299.2568 XXXZ= -43.5513 YYYX= -98.5278 YYYZ= -14.5186 ZZZX= -17.1353 ZZZY= 0.0362 XXYY= -1790.3877 XXZZ= -1300.3865 YYZZ= -842.7826 XXYZ= 0.2622 YYXZ= 15.5076 ZZXY= 2.3397 N-N= 2.319480288021D+03 E-N=-7.344075502955D+03 KE= 1.152670921132D+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 -0.003957767 -0.005646636 -0.001079325 2 7 0.001920478 -0.000145650 0.000058459 3 6 0.006689927 0.003361459 0.000075829 4 8 -0.003081001 -0.002235379 0.000284716 5 6 -0.000076042 0.000378393 -0.001397323 6 7 -0.002255836 0.000249462 0.000953241 7 8 0.001314248 0.003426221 0.001278337 8 6 -0.000649447 0.001243969 -0.000189490 9 8 -0.002577342 0.000972933 0.000764969 10 7 0.002351118 -0.000266602 0.000587612 11 6 -0.000118616 -0.000422513 0.000393087 12 6 0.000089915 -0.000154534 -0.000345729 13 6 -0.000044610 0.000311574 0.000270024 14 6 0.000103881 0.000084275 -0.000932645 15 6 0.000297267 -0.000059449 -0.000019142 16 6 0.000386957 -0.000230172 0.000821235 17 6 0.000099572 -0.000650611 -0.000148980 18 6 -0.000223100 -0.000451051 -0.000430581 19 6 -0.000326815 0.000621014 -0.000554640 20 6 -0.001033245 0.000367137 -0.000829860 21 6 0.000040154 0.000114132 -0.000604972 22 6 0.000463684 -0.000075053 -0.000070279 23 6 0.000665624 -0.000241549 0.000950922 24 6 -0.000554149 0.000114464 0.000208607 25 6 0.000544990 0.000281542 -0.000506882 26 6 -0.000121883 -0.000281707 0.000350809 27 1 -0.000189788 -0.000606279 -0.000100396 28 1 -0.000304449 -0.000501738 0.000092625 29 1 0.000057693 0.000762710 0.000079387 30 1 0.000144668 0.000729306 0.000019287 31 1 0.000146281 -0.000675843 -0.000370222 32 1 -0.000040694 -0.000262862 0.000113527 33 1 -0.000002378 0.000124734 0.000014852 34 1 0.000073076 0.000075307 0.000083296 35 1 0.000196988 -0.000093576 0.000049732 36 1 -0.000137943 -0.000011735 0.000128501 37 1 -0.000100975 -0.000012793 0.000089882 38 1 -0.000082278 -0.000001220 -0.000069239 39 1 0.000552441 -0.000232272 0.000171533 40 1 -0.000132746 -0.000030066 0.000270233 41 1 -0.000236094 -0.000252931 0.000200521 42 1 0.000032771 0.000099496 -0.000364250 43 1 -0.000071663 -0.000028937 -0.000088909 44 1 0.000111967 0.000116790 -0.000181418 45 1 0.000035158 0.000136238 -0.000026941 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689927 RMS 0.001139909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003739650 RMS 0.000544296 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 --- 0.00542 0.00632 0.00655 0.00779 0.00965 Eigenvalues --- 0.01067 0.01169 0.01172 0.01225 0.01344 Eigenvalues --- 0.01427 0.01456 0.01529 0.01567 0.01711 Eigenvalues --- 0.01757 0.01785 0.01809 0.02028 0.02034 Eigenvalues --- 0.02087 0.02100 0.02102 0.02109 0.02121 Eigenvalues --- 0.02123 0.02123 0.02133 0.02137 0.02145 Eigenvalues --- 0.02154 0.02169 0.04569 0.05308 0.05438 Eigenvalues --- 0.05990 0.07056 0.07093 0.07150 0.07195 Eigenvalues --- 0.07540 0.07812 0.07873 0.09208 0.12227 Eigenvalues --- 0.13089 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21399 0.22000 Eigenvalues --- 0.22000 0.22366 0.23474 0.23480 0.24510 Eigenvalues --- 0.24603 0.24856 0.24936 0.24946 0.24992 Eigenvalues --- 0.24995 0.24995 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.27648 0.28558 0.30706 0.31337 Eigenvalues --- 0.31513 0.34022 0.34221 0.34239 0.34304 Eigenvalues --- 0.34373 0.34398 0.34505 0.34523 0.34526 Eigenvalues --- 0.34585 0.34911 0.35176 0.35208 0.35311 Eigenvalues --- 0.35312 0.35326 0.35374 0.35448 0.35456 Eigenvalues --- 0.35812 0.35827 0.36271 0.37608 0.40236 Eigenvalues --- 0.41342 0.41495 0.41712 0.41827 0.41828 Eigenvalues --- 0.42991 0.44935 0.45129 0.45421 0.45676 Eigenvalues --- 0.45808 0.46140 0.46291 0.46369 0.46945 Eigenvalues --- 0.50195 0.66652 0.97252 0.97456 RFO step: Lambda=-4.72294331D-04 EMin= 5.41542064D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07097000 RMS(Int)= 0.00079807 Iteration 2 RMS(Cart)= 0.00193878 RMS(Int)= 0.00002351 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00002350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58364 0.00246 0.00000 0.00490 0.00492 2.58856 R2 2.91801 0.00034 0.00000 0.00060 0.00059 2.91860 R3 2.29675 -0.00374 0.00000 -0.00384 -0.00384 2.29292 R4 2.66910 0.00084 0.00000 0.00247 0.00250 2.67159 R5 2.74940 -0.00141 0.00000 -0.00374 -0.00374 2.74566 R6 2.29760 -0.00373 0.00000 -0.00383 -0.00383 2.29376 R7 2.60847 0.00198 0.00000 0.00423 0.00422 2.61269 R8 2.73653 0.00033 0.00000 0.00036 0.00033 2.73686 R9 2.75838 -0.00055 0.00000 -0.00152 -0.00152 2.75686 R10 2.89437 -0.00034 0.00000 -0.00044 -0.00044 2.89393 R11 2.71233 -0.00066 0.00000 -0.00163 -0.00163 2.71070 R12 2.06486 0.00030 0.00000 0.00088 0.00088 2.06574 R13 2.06354 0.00019 0.00000 0.00055 0.00055 2.06409 R14 2.05820 0.00048 0.00000 0.00136 0.00136 2.05956 R15 2.65651 -0.00266 0.00000 -0.00640 -0.00641 2.65011 R16 2.43143 -0.00076 0.00000 -0.00126 -0.00126 2.43017 R17 2.85119 0.00006 0.00000 0.00051 0.00051 2.85169 R18 2.06457 0.00052 0.00000 0.00150 0.00150 2.06607 R19 2.06820 0.00044 0.00000 0.00128 0.00128 2.06949 R20 2.64199 -0.00078 0.00000 -0.00171 -0.00171 2.64027 R21 2.66077 -0.00075 0.00000 -0.00172 -0.00171 2.65905 R22 2.64356 -0.00048 0.00000 -0.00104 -0.00104 2.64252 R23 2.04953 0.00004 0.00000 0.00011 0.00011 2.04964 R24 2.77653 -0.00031 0.00000 -0.00085 -0.00085 2.77568 R25 2.65306 -0.00050 0.00000 -0.00111 -0.00111 2.65195 R26 2.66023 -0.00083 0.00000 -0.00187 -0.00187 2.65836 R27 2.64507 -0.00061 0.00000 -0.00133 -0.00133 2.64374 R28 2.85374 -0.00006 0.00000 -0.00018 -0.00018 2.85356 R29 2.63452 -0.00062 0.00000 -0.00132 -0.00132 2.63320 R30 2.05389 0.00012 0.00000 0.00035 0.00035 2.05424 R31 2.64596 -0.00073 0.00000 -0.00160 -0.00159 2.64437 R32 2.05338 0.00012 0.00000 0.00034 0.00034 2.05372 R33 2.85043 -0.00028 0.00000 -0.00090 -0.00090 2.84953 R34 2.63662 -0.00036 0.00000 -0.00076 -0.00076 2.63586 R35 2.05072 0.00019 0.00000 0.00053 0.00053 2.05125 R36 2.63597 -0.00081 0.00000 -0.00173 -0.00173 2.63424 R37 2.05149 0.00016 0.00000 0.00046 0.00046 2.05195 R38 2.64441 -0.00054 0.00000 -0.00117 -0.00117 2.64323 R39 2.05171 0.00012 0.00000 0.00033 0.00033 2.05205 R40 2.62754 -0.00038 0.00000 -0.00080 -0.00080 2.62674 R41 2.05172 0.00010 0.00000 0.00029 0.00029 2.05202 R42 2.04941 -0.00003 0.00000 -0.00007 -0.00007 2.04933 R43 2.06451 0.00021 0.00000 0.00061 0.00061 2.06513 R44 2.06959 0.00037 0.00000 0.00107 0.00107 2.07066 R45 2.06929 0.00006 0.00000 0.00018 0.00018 2.06947 R46 2.07294 0.00008 0.00000 0.00022 0.00022 2.07316 R47 2.06663 0.00013 0.00000 0.00038 0.00038 2.06701 R48 2.06705 -0.00001 0.00000 -0.00004 -0.00004 2.06701 A1 1.86117 -0.00075 0.00000 -0.00385 -0.00396 1.85722 A2 2.22440 0.00030 0.00000 0.00188 0.00171 2.22612 A3 2.19749 0.00046 0.00000 0.00241 0.00224 2.19974 A4 1.95015 0.00090 0.00000 0.00378 0.00383 1.95398 A5 2.17757 -0.00010 0.00000 -0.00070 -0.00075 2.17683 A6 2.15412 -0.00080 0.00000 -0.00356 -0.00360 2.15052 A7 2.18045 0.00025 0.00000 0.00057 0.00046 2.18091 A8 1.87191 -0.00134 0.00000 -0.00499 -0.00506 1.86685 A9 2.23061 0.00108 0.00000 0.00389 0.00377 2.23438 A10 1.78284 0.00038 0.00000 0.00088 0.00087 1.78371 A11 1.86272 0.00040 0.00000 0.00442 0.00444 1.86716 A12 2.00925 -0.00058 0.00000 -0.00346 -0.00348 2.00577 A13 1.94259 -0.00029 0.00000 -0.00396 -0.00396 1.93863 A14 2.04318 0.00015 0.00000 0.00205 0.00206 2.04524 A15 1.81940 -0.00006 0.00000 0.00017 0.00017 1.81957 A16 1.94972 0.00078 0.00000 0.00159 0.00153 1.95126 A17 2.15347 -0.00006 0.00000 -0.00008 -0.00012 2.15335 A18 2.17694 -0.00074 0.00000 -0.00268 -0.00271 2.17424 A19 1.92559 0.00025 0.00000 0.00115 0.00115 1.92674 A20 1.92039 0.00004 0.00000 -0.00021 -0.00021 1.92019 A21 1.87719 -0.00077 0.00000 -0.00401 -0.00401 1.87318 A22 1.90583 -0.00043 0.00000 -0.00423 -0.00423 1.90160 A23 1.91624 0.00042 0.00000 0.00346 0.00346 1.91970 A24 1.91853 0.00051 0.00000 0.00394 0.00394 1.92247 A25 1.92464 0.00038 0.00000 0.00119 0.00119 1.92583 A26 1.92005 0.00032 0.00000 0.00032 0.00032 1.92037 A27 1.77630 -0.00063 0.00000 -0.00194 -0.00194 1.77436 A28 1.95519 0.00011 0.00000 -0.00093 -0.00093 1.95425 A29 1.93235 -0.00017 0.00000 -0.00328 -0.00328 1.92907 A30 1.96740 0.00010 0.00000 -0.00033 -0.00034 1.96707 A31 1.93660 0.00027 0.00000 0.00010 0.00009 1.93669 A32 1.89475 0.00028 0.00000 0.00571 0.00571 1.90046 A33 2.07031 -0.00001 0.00000 -0.00005 -0.00006 2.07025 A34 2.09393 0.00005 0.00000 0.00018 0.00017 2.09411 A35 2.11889 -0.00003 0.00000 -0.00014 -0.00014 2.11876 A36 2.11380 -0.00018 0.00000 -0.00075 -0.00076 2.11305 A37 2.06971 -0.00017 0.00000 -0.00124 -0.00125 2.06846 A38 2.09967 0.00035 0.00000 0.00201 0.00201 2.10167 A39 1.97455 -0.00001 0.00000 0.00042 0.00042 1.97497 A40 2.12625 -0.00050 0.00000 -0.00222 -0.00222 2.12403 A41 2.18237 0.00051 0.00000 0.00181 0.00181 2.18418 A42 2.09783 0.00078 0.00000 0.00312 0.00312 2.10095 A43 2.10848 -0.00050 0.00000 -0.00195 -0.00195 2.10652 A44 2.07687 -0.00028 0.00000 -0.00117 -0.00117 2.07570 A45 2.05478 0.00019 0.00000 0.00084 0.00083 2.05561 A46 2.10908 -0.00018 0.00000 -0.00075 -0.00075 2.10833 A47 2.11929 -0.00001 0.00000 -0.00010 -0.00010 2.11919 A48 2.11245 -0.00008 0.00000 -0.00028 -0.00028 2.11217 A49 2.08669 0.00005 0.00000 0.00021 0.00021 2.08690 A50 2.08404 0.00003 0.00000 0.00006 0.00006 2.08410 A51 2.12666 -0.00018 0.00000 -0.00074 -0.00074 2.12592 A52 2.08372 0.00009 0.00000 0.00036 0.00035 2.08407 A53 2.07281 0.00009 0.00000 0.00039 0.00038 2.07319 A54 2.03964 0.00028 0.00000 0.00106 0.00105 2.04069 A55 2.13459 -0.00054 0.00000 -0.00220 -0.00223 2.13235 A56 2.10880 0.00025 0.00000 0.00092 0.00089 2.10969 A57 2.10207 0.00033 0.00000 0.00146 0.00146 2.10354 A58 2.09824 -0.00028 0.00000 -0.00144 -0.00144 2.09680 A59 2.08287 -0.00005 0.00000 -0.00002 -0.00003 2.08284 A60 2.09730 -0.00010 0.00000 -0.00045 -0.00045 2.09685 A61 2.08797 0.00015 0.00000 0.00084 0.00084 2.08881 A62 2.09791 -0.00005 0.00000 -0.00039 -0.00039 2.09753 A63 2.09022 -0.00021 0.00000 -0.00093 -0.00093 2.08929 A64 2.09679 0.00004 0.00000 0.00004 0.00004 2.09683 A65 2.09618 0.00017 0.00000 0.00088 0.00088 2.09706 A66 2.09969 0.00027 0.00000 0.00122 0.00122 2.10091 A67 2.09532 -0.00015 0.00000 -0.00068 -0.00068 2.09464 A68 2.08817 -0.00013 0.00000 -0.00054 -0.00054 2.08764 A69 2.10021 -0.00002 0.00000 -0.00014 -0.00014 2.10007 A70 2.08114 -0.00062 0.00000 -0.00385 -0.00385 2.07729 A71 2.10183 0.00064 0.00000 0.00399 0.00399 2.10582 A72 1.93118 0.00024 0.00000 0.00161 0.00161 1.93279 A73 1.95281 0.00012 0.00000 0.00060 0.00060 1.95342 A74 1.93549 -0.00055 0.00000 -0.00344 -0.00344 1.93204 A75 1.88583 -0.00020 0.00000 -0.00124 -0.00124 1.88458 A76 1.88900 0.00021 0.00000 0.00158 0.00159 1.89058 A77 1.86689 0.00019 0.00000 0.00094 0.00094 1.86784 A78 1.93865 0.00009 0.00000 0.00092 0.00092 1.93957 A79 1.94323 0.00013 0.00000 0.00075 0.00075 1.94399 A80 1.94488 0.00004 0.00000 -0.00012 -0.00012 1.94477 A81 1.87382 -0.00001 0.00000 0.00059 0.00058 1.87441 A82 1.87082 -0.00006 0.00000 -0.00029 -0.00029 1.87053 A83 1.88919 -0.00020 0.00000 -0.00193 -0.00193 1.88726 D1 0.08268 0.00009 0.00000 0.00894 0.00894 0.09162 D2 -3.11302 0.00001 0.00000 -0.00081 -0.00083 -3.11385 D3 -3.07432 0.00034 0.00000 0.03986 0.03987 -3.03445 D4 0.01316 0.00026 0.00000 0.03011 0.03010 0.04326 D5 -0.11936 -0.00017 0.00000 -0.01606 -0.01604 -0.13540 D6 1.92126 -0.00016 0.00000 -0.01834 -0.01832 1.90294 D7 -2.35254 -0.00028 0.00000 -0.01713 -0.01711 -2.36965 D8 3.03734 -0.00041 0.00000 -0.04635 -0.04636 2.99098 D9 -1.20524 -0.00040 0.00000 -0.04864 -0.04864 -1.25387 D10 0.80416 -0.00053 0.00000 -0.04743 -0.04743 0.75673 D11 3.11172 -0.00037 0.00000 -0.02248 -0.02244 3.08928 D12 -0.00875 0.00004 0.00000 0.00244 0.00241 -0.00634 D13 0.02338 -0.00033 0.00000 -0.01298 -0.01294 0.01044 D14 -3.09709 0.00009 0.00000 0.01194 0.01191 -3.08518 D15 -1.06912 0.00020 0.00000 0.00872 0.00870 -1.06041 D16 1.03486 -0.00015 0.00000 0.00406 0.00405 1.03890 D17 3.12436 0.00002 0.00000 0.00629 0.00628 3.13064 D18 2.01225 0.00018 0.00000 -0.00191 -0.00190 2.01035 D19 -2.16696 -0.00018 0.00000 -0.00657 -0.00656 -2.17352 D20 -0.07746 -0.00001 0.00000 -0.00433 -0.00432 -0.08178 D21 -0.07640 -0.00020 0.00000 -0.01404 -0.01402 -0.09042 D22 -3.13770 -0.00003 0.00000 0.00159 0.00164 -3.13606 D23 3.08711 0.00024 0.00000 0.01187 0.01190 3.09900 D24 0.02581 0.00041 0.00000 0.02751 0.02756 0.05337 D25 0.11932 0.00033 0.00000 0.01876 0.01880 0.13811 D26 -3.10386 0.00020 0.00000 0.00302 0.00306 -3.10080 D27 -1.86291 -0.00021 0.00000 0.01484 0.01486 -1.84805 D28 1.19710 -0.00034 0.00000 -0.00090 -0.00088 1.19622 D29 2.33071 -0.00001 0.00000 0.01630 0.01632 2.34702 D30 -0.89247 -0.00015 0.00000 0.00056 0.00058 -0.89189 D31 2.25855 -0.00044 0.00000 -0.00173 -0.00173 2.25682 D32 -2.09301 0.00008 0.00000 -0.00021 -0.00023 -2.09324 D33 0.12486 0.00005 0.00000 0.00001 0.00001 0.12487 D34 -2.15701 -0.00006 0.00000 -0.00214 -0.00215 -2.15917 D35 2.02022 0.00014 0.00000 -0.00015 -0.00016 2.02006 D36 -0.09753 -0.00017 0.00000 -0.00451 -0.00452 -0.10204 D37 2.03107 -0.00023 0.00000 -0.00210 -0.00210 2.02897 D38 -0.07488 -0.00002 0.00000 -0.00011 -0.00010 -0.07499 D39 -2.19263 -0.00033 0.00000 -0.00447 -0.00446 -2.19709 D40 -0.12283 0.00009 0.00000 0.00157 0.00157 -0.12126 D41 -2.22879 0.00029 0.00000 0.00356 0.00357 -2.22522 D42 1.93665 -0.00002 0.00000 -0.00080 -0.00079 1.93586 D43 1.93043 0.00063 0.00000 0.04548 0.04548 1.97592 D44 -1.22188 0.00061 0.00000 0.04375 0.04376 -1.17812 D45 -1.12036 0.00075 0.00000 0.06294 0.06294 -1.05742 D46 2.01052 0.00072 0.00000 0.06122 0.06121 2.07173 D47 -0.07235 -0.00010 0.00000 -0.00161 -0.00162 -0.07397 D48 -0.01655 0.00011 0.00000 0.00263 0.00264 -0.01392 D49 3.13047 0.00008 0.00000 0.00193 0.00194 3.13241 D50 0.09112 -0.00011 0.00000 -0.00263 -0.00263 0.08849 D51 -3.05611 -0.00008 0.00000 -0.00191 -0.00191 -3.05802 D52 2.18850 -0.00032 0.00000 -0.00507 -0.00507 2.18343 D53 -0.95872 -0.00029 0.00000 -0.00436 -0.00436 -0.96308 D54 -1.96532 0.00031 0.00000 0.00218 0.00218 -1.96314 D55 1.17064 0.00034 0.00000 0.00289 0.00289 1.17353 D56 3.11913 -0.00014 0.00000 -0.00607 -0.00607 3.11306 D57 -0.02536 0.00001 0.00000 0.00033 0.00033 -0.02503 D58 -0.01159 -0.00011 0.00000 -0.00432 -0.00432 -0.01591 D59 3.12711 0.00003 0.00000 0.00208 0.00208 3.12919 D60 -3.13358 0.00015 0.00000 0.00576 0.00576 -3.12782 D61 0.02729 0.00034 0.00000 0.01863 0.01863 0.04592 D62 -0.00301 0.00012 0.00000 0.00399 0.00399 0.00098 D63 -3.12532 0.00031 0.00000 0.01686 0.01685 -3.10847 D64 0.01715 0.00003 0.00000 0.00167 0.00167 0.01882 D65 -3.11465 0.00006 0.00000 0.00296 0.00297 -3.11169 D66 -3.12150 -0.00011 0.00000 -0.00484 -0.00485 -3.12634 D67 0.02988 -0.00008 0.00000 -0.00354 -0.00355 0.02634 D68 3.09496 0.00007 0.00000 0.00526 0.00526 3.10022 D69 -0.04431 0.00009 0.00000 0.00652 0.00652 -0.03779 D70 -0.04053 0.00004 0.00000 0.00448 0.00448 -0.03605 D71 3.10338 0.00006 0.00000 0.00574 0.00574 3.10912 D72 -3.13866 0.00001 0.00000 0.00041 0.00041 -3.13826 D73 0.00049 -0.00001 0.00000 -0.00048 -0.00047 0.00001 D74 0.00065 -0.00002 0.00000 -0.00083 -0.00084 -0.00018 D75 3.13980 -0.00003 0.00000 -0.00172 -0.00172 3.13809 D76 3.13850 -0.00001 0.00000 -0.00068 -0.00068 3.13782 D77 -0.00408 0.00004 0.00000 0.00176 0.00176 -0.00233 D78 -0.00080 0.00001 0.00000 0.00056 0.00056 -0.00024 D79 3.13980 0.00006 0.00000 0.00300 0.00300 -3.14039 D80 -0.00855 0.00003 0.00000 0.00109 0.00109 -0.00745 D81 3.12999 -0.00003 0.00000 -0.00152 -0.00153 3.12846 D82 3.12320 0.00000 0.00000 -0.00022 -0.00022 3.12298 D83 -0.02146 -0.00005 0.00000 -0.00283 -0.00284 -0.02429 D84 1.50701 -0.00006 0.00000 -0.00181 -0.00181 1.50520 D85 -2.68880 0.00008 0.00000 0.00005 0.00005 -2.68875 D86 -0.57767 -0.00007 0.00000 -0.00198 -0.00198 -0.57965 D87 -1.62443 -0.00003 0.00000 -0.00047 -0.00047 -1.62490 D88 0.46294 0.00010 0.00000 0.00139 0.00139 0.46433 D89 2.57407 -0.00004 0.00000 -0.00064 -0.00064 2.57344 D90 -0.00603 -0.00001 0.00000 -0.00130 -0.00131 -0.00734 D91 3.13875 -0.00012 0.00000 -0.00629 -0.00629 3.13246 D92 3.13862 0.00004 0.00000 0.00131 0.00131 3.13993 D93 0.00022 -0.00007 0.00000 -0.00368 -0.00368 -0.00346 D94 0.01170 -0.00006 0.00000 -0.00122 -0.00122 0.01049 D95 3.13431 -0.00025 0.00000 -0.01392 -0.01394 3.12038 D96 -3.13306 0.00005 0.00000 0.00373 0.00374 -3.12932 D97 -0.01045 -0.00014 0.00000 -0.00897 -0.00898 -0.01943 D98 -2.96446 -0.00008 0.00000 -0.00702 -0.00702 -2.97148 D99 -0.86053 -0.00009 0.00000 -0.00708 -0.00708 -0.86761 D100 1.22232 -0.00014 0.00000 -0.00781 -0.00781 1.21451 D101 0.19716 0.00012 0.00000 0.00635 0.00634 0.20351 D102 2.30109 0.00011 0.00000 0.00628 0.00628 2.30737 D103 -1.89924 0.00006 0.00000 0.00555 0.00555 -1.89369 D104 -0.00049 0.00001 0.00000 0.00052 0.00052 0.00003 D105 3.14116 -0.00001 0.00000 -0.00048 -0.00048 3.14067 D106 -3.13967 0.00003 0.00000 0.00139 0.00140 -3.13827 D107 0.00198 0.00001 0.00000 0.00039 0.00039 0.00238 D108 0.00047 0.00000 0.00000 0.00008 0.00008 0.00056 D109 -3.14068 -0.00002 0.00000 -0.00098 -0.00098 3.14152 D110 -3.14118 0.00002 0.00000 0.00109 0.00109 -3.14009 D111 0.00085 0.00000 0.00000 0.00003 0.00003 0.00088 D112 -0.00062 -0.00001 0.00000 -0.00036 -0.00036 -0.00098 D113 -3.14086 -0.00003 0.00000 -0.00154 -0.00154 3.14079 D114 3.14053 0.00002 0.00000 0.00070 0.00070 3.14123 D115 0.00030 -0.00001 0.00000 -0.00048 -0.00048 -0.00018 D116 0.00079 0.00000 0.00000 0.00003 0.00003 0.00083 D117 -3.13980 -0.00005 0.00000 -0.00243 -0.00244 3.14095 D118 3.14103 0.00003 0.00000 0.00121 0.00121 -3.14094 D119 0.00044 -0.00003 0.00000 -0.00126 -0.00126 -0.00082 Item Value Threshold Converged? Maximum Force 0.003740 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.376069 0.001800 NO RMS Displacement 0.071367 0.001200 NO Predicted change in Energy=-2.424499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541479 -2.486735 -0.247696 2 7 0 2.852448 -2.097978 -0.166461 3 6 0 2.980176 -0.698475 -0.012335 4 8 0 4.030398 -0.108018 0.135047 5 6 0 0.702480 -1.190232 -0.270136 6 7 0 1.700473 -0.175224 -0.003130 7 8 0 1.106562 -3.619040 -0.278874 8 6 0 3.985909 -3.006890 -0.153213 9 8 0 0.164040 -1.054477 -1.619192 10 7 0 -1.219497 -0.830379 -1.571616 11 6 0 -0.536151 -1.207467 0.630247 12 6 0 1.421576 1.225568 0.129629 13 6 0 0.856090 1.901005 -0.954851 14 6 0 -1.634820 -0.896256 -0.356320 15 6 0 -3.047328 -0.688645 -0.011109 16 6 0 0.531975 3.258638 -0.870001 17 6 0 0.814095 3.922641 0.328634 18 6 0 1.390496 3.249511 1.403952 19 6 0 1.703598 1.887196 1.339038 20 6 0 -3.479087 -0.815786 1.318106 21 6 0 -4.820406 -0.623207 1.648780 22 6 0 -5.746453 -0.301677 0.657699 23 6 0 -5.324741 -0.173701 -0.669799 24 6 0 -3.989111 -0.364112 -1.004413 25 6 0 2.351998 1.185750 2.505802 26 6 0 -0.114256 3.973382 -2.032649 27 1 0 3.927693 -3.675857 0.709374 28 1 0 3.995643 -3.605777 -1.066609 29 1 0 4.888598 -2.399134 -0.093134 30 1 0 -0.468386 -0.468670 1.433319 31 1 0 -0.675877 -2.199674 1.072178 32 1 0 0.668971 1.347849 -1.868860 33 1 0 0.585458 4.981262 0.422142 34 1 0 1.606405 3.793019 2.319962 35 1 0 -2.769657 -1.068799 2.099738 36 1 0 -5.139644 -0.725834 2.681549 37 1 0 -6.790693 -0.151817 0.915141 38 1 0 -6.042021 0.075873 -1.445917 39 1 0 -3.657275 -0.266604 -2.032240 40 1 0 2.328346 1.816185 3.398128 41 1 0 1.850534 0.241425 2.745477 42 1 0 3.396683 0.945938 2.281303 43 1 0 -1.205265 3.860662 -2.009163 44 1 0 0.104281 5.044968 -2.013301 45 1 0 0.231285 3.572730 -2.989992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.369807 0.000000 3 C 2.307188 1.413747 0.000000 4 O 3.464030 2.332041 1.213807 0.000000 5 C 1.544456 2.336047 2.344395 3.522840 0.000000 6 N 2.329844 2.247378 1.382576 2.334987 1.448283 7 O 1.213359 2.318272 3.480112 4.587747 2.462208 8 C 2.500945 1.452938 2.521929 2.913508 3.754308 9 O 2.414477 3.229065 3.261802 4.349927 1.458869 10 N 3.481274 4.490213 4.481742 5.567397 2.348902 11 C 2.593040 3.593099 3.610615 4.723070 1.531403 12 C 3.733355 3.630568 2.480187 2.929921 2.552058 13 C 4.496897 4.538598 3.486743 3.911558 3.169886 14 C 3.553912 4.649275 4.632022 5.740859 2.357290 15 C 4.934192 6.067760 6.027512 7.103006 3.792063 16 C 5.866487 5.879873 4.731599 4.958172 4.492366 17 C 6.476213 6.375567 5.114966 5.160261 5.149024 18 C 5.971201 5.761869 4.485481 4.455581 4.794502 19 C 4.655671 4.412255 3.184580 3.293095 3.614172 20 C 5.518141 6.628445 6.595901 7.634981 4.488677 21 C 6.895138 8.021393 7.975842 8.994084 5.874183 22 C 7.662126 8.823097 8.761304 9.792727 6.575648 23 C 7.257635 8.415617 8.347412 9.389927 6.125394 24 C 5.972067 7.107418 7.047481 8.104103 4.820028 25 C 4.661098 4.263134 3.207168 3.179834 4.008994 26 C 6.903668 7.010379 5.956797 6.207648 5.516921 27 H 2.832669 2.100700 3.206783 3.615228 4.188051 28 H 2.818829 2.095380 3.255008 3.698581 4.161027 29 H 3.351830 2.059606 2.557507 2.457190 4.360775 30 H 3.307258 4.030122 3.746373 4.696237 2.189369 31 H 2.596370 3.740809 4.098352 5.234717 2.172705 32 H 4.253643 4.420346 3.602193 4.175451 2.999816 33 H 7.558679 7.456630 6.179227 6.152301 6.211302 34 H 6.784717 6.514505 5.244080 5.086029 5.688451 35 H 5.109490 6.148410 6.136659 7.143099 4.205566 36 H 7.504576 8.594619 8.555071 9.537088 6.561899 37 H 8.730929 9.896847 9.830002 10.849262 7.657077 38 H 8.093958 9.245227 9.168141 10.197396 6.962311 39 H 5.927952 7.015095 6.951424 7.988905 4.792240 40 H 5.694410 5.319929 4.287149 4.152979 5.013795 41 H 4.061706 3.867302 3.124905 3.418811 3.530098 42 H 4.649823 3.943750 2.852778 2.473627 4.281564 43 H 7.137003 7.440832 6.503150 6.910877 5.672321 44 H 7.868256 7.873051 6.727688 6.825179 6.501860 45 H 6.778931 6.855637 5.887787 6.143862 5.505038 6 7 8 9 10 6 N 0.000000 7 O 3.505514 0.000000 8 C 3.641988 2.946381 0.000000 9 O 2.396950 3.043317 4.535161 0.000000 10 N 3.378698 3.854655 5.817673 1.402376 0.000000 11 C 2.543458 3.056255 4.929581 2.360857 2.336099 12 C 1.434443 4.871995 4.956763 3.136619 3.754520 13 C 2.435053 5.566918 5.875868 3.107275 3.485529 14 C 3.430569 3.864546 6.007380 2.203582 1.285993 15 C 4.775487 5.090551 7.406813 3.610075 2.407537 16 C 3.729379 6.926907 7.190291 4.393134 4.503329 17 C 4.205738 7.571760 7.636162 5.384078 5.507962 18 C 3.715478 7.077394 6.950070 5.400732 5.684326 19 C 2.460691 5.769985 5.602484 4.446887 4.939798 20 C 5.383662 5.606848 7.917820 4.685836 3.668303 21 C 6.741762 6.915187 9.299479 5.975812 4.835330 22 C 7.477258 7.671107 10.133836 6.378469 5.073727 23 C 7.056775 7.306493 9.745872 5.639488 4.254119 24 C 5.780105 6.089897 8.444511 4.254788 2.865290 25 C 2.927708 5.691356 5.226687 5.178934 5.783225 26 C 4.962169 7.887395 8.310706 5.052501 4.950781 27 H 4.209822 2.989757 1.093144 5.143825 6.308188 28 H 4.262333 2.994577 1.092270 4.636341 5.929212 29 H 3.888189 3.978249 1.089873 5.143772 6.477324 30 H 2.617909 3.916235 5.366600 3.171901 3.118435 31 H 3.301775 2.648967 4.887273 3.043091 3.026572 32 H 2.620057 5.233500 5.736660 2.467481 2.898162 33 H 5.292774 8.644545 8.700843 6.385513 6.403757 34 H 4.599191 7.870350 7.616915 6.410583 6.671275 35 H 5.020218 5.214077 7.380357 4.736795 3.992328 36 H 7.368709 7.493319 9.824196 6.836186 5.785144 37 H 8.540707 8.707120 11.199463 7.456940 6.138618 38 H 7.879777 8.131211 10.570425 6.310539 4.908546 39 H 5.729843 6.083359 8.334157 3.923494 2.544165 40 H 3.991051 6.674936 6.214627 6.172392 6.655062 41 H 2.784054 4.960180 4.849102 4.855302 5.404734 42 H 3.058229 5.712984 4.679626 5.446604 6.269721 43 H 5.362449 8.017754 8.806594 5.117193 4.711423 44 H 5.817132 8.892572 9.130136 6.112457 6.038806 45 H 5.012686 7.735491 8.089247 4.826455 4.848085 11 12 13 14 15 11 C 0.000000 12 C 3.162748 0.000000 13 C 3.756789 1.397171 0.000000 14 C 1.509052 3.752311 3.793091 0.000000 15 C 2.643203 4.863653 4.778452 1.468827 0.000000 16 C 4.830914 2.433932 1.398362 4.714023 5.397235 17 C 5.313392 2.771793 2.395017 5.448680 6.024115 18 C 4.916832 2.391905 2.769117 5.425724 6.099651 19 C 3.885331 1.407110 2.445483 4.665499 5.570381 20 C 3.047529 5.440230 5.598307 2.492288 1.403351 21 C 4.442252 6.684918 6.735959 3.773982 2.429675 22 C 5.288521 7.347923 7.144627 4.276364 2.807548 23 C 5.068469 6.936125 6.525973 3.773046 2.426036 24 C 3.912326 5.752275 5.348755 2.499178 1.406745 25 C 4.193638 2.552150 3.837376 5.331154 6.245071 26 C 5.840394 3.818993 2.529420 5.369877 5.867199 27 H 5.101482 5.535404 6.580713 6.308996 7.621906 28 H 5.400775 5.603454 6.339868 6.288730 7.695919 29 H 5.601005 5.020789 5.957757 6.699469 8.118584 30 H 1.093315 2.853421 3.615654 2.178578 2.964068 31 H 1.095126 4.125529 4.824037 2.158489 3.013386 32 H 3.771935 2.139001 1.084623 3.554045 4.627032 33 H 6.292986 3.858742 3.384868 6.330944 6.747791 34 H 5.696538 3.379871 3.855787 6.297406 6.868510 35 H 2.677159 5.168354 5.594309 2.711061 2.162706 36 H 5.062801 7.305469 7.488158 4.641281 3.410217 37 H 6.349398 8.363946 8.135369 5.362260 3.893444 38 H 6.022625 7.714235 7.152355 4.642809 3.407543 39 H 4.208975 5.717953 5.121500 2.701018 2.152934 40 H 5.000898 3.442985 4.595994 6.095892 6.840683 41 H 3.502821 2.827579 4.175590 4.802411 5.696740 42 H 4.778109 2.934100 4.223678 5.972165 7.032232 43 H 5.753270 4.291671 3.033316 5.054174 5.299208 44 H 6.818463 4.573318 3.401476 6.408448 6.842202 45 H 6.045277 4.081421 2.706814 5.512750 6.146736 16 17 18 19 20 16 C 0.000000 17 C 1.399006 0.000000 18 C 2.430639 1.393432 0.000000 19 C 2.851913 2.440321 1.399339 0.000000 20 C 6.121875 6.470174 6.344040 5.845235 0.000000 21 C 7.075377 7.359016 7.323468 6.997192 1.394837 22 C 7.377558 7.809861 8.006489 7.794783 2.416898 23 C 6.791329 7.447294 7.817495 7.594753 2.787558 24 C 5.795049 6.574500 6.913658 6.554929 2.420378 25 C 4.359518 3.820443 2.529361 1.507909 6.278401 26 C 1.510041 2.537728 3.820797 4.361770 6.744315 27 H 7.881152 8.220500 7.408139 6.024171 7.963099 28 H 7.691284 8.291322 7.738568 6.419763 8.327214 29 H 7.182901 7.532881 6.810666 5.528830 8.632307 30 H 4.494311 4.706241 4.157064 3.205700 3.032834 31 H 5.918119 6.344731 5.837258 4.736625 3.135858 32 H 2.160463 3.388154 3.853338 3.413496 5.660782 33 H 2.154049 1.087059 2.147323 3.415286 7.136459 34 H 3.408200 2.147078 1.086781 2.145652 6.935923 35 H 6.200551 6.394886 6.036455 5.415403 1.085475 36 H 7.788246 7.911482 7.751023 7.447162 2.150470 37 H 8.272811 8.647428 8.873546 8.745870 3.401466 38 H 7.326601 8.059341 8.569483 8.428017 3.873436 39 H 5.597137 6.566327 7.046309 6.689046 3.399731 40 H 4.850212 4.018944 2.628826 2.152953 6.706716 41 H 4.890180 4.524012 3.325643 2.169844 5.617823 42 H 4.846220 4.398117 3.178204 2.154151 7.162935 43 H 2.162896 3.089813 4.331377 4.854534 6.173341 44 H 2.163569 2.692232 4.068862 4.875194 7.634608 45 H 2.164123 3.387533 4.555764 4.873318 7.182315 21 22 23 24 25 21 C 0.000000 22 C 1.393982 0.000000 23 C 2.414999 1.398739 0.000000 24 C 2.792421 2.419662 1.390010 0.000000 25 C 7.446488 8.438769 8.418127 7.411704 0.000000 26 C 7.538528 7.565431 6.797412 5.906406 5.869484 27 H 9.312916 10.245822 9.988731 8.751029 5.417121 28 H 9.694935 10.430664 9.940128 8.617921 6.198582 29 H 10.022621 10.865881 10.468876 9.153440 5.102960 30 H 4.360089 5.337364 5.300405 4.283570 3.441205 31 H 4.471558 5.430002 5.361994 4.319611 4.762814 32 H 6.811176 7.089577 6.299003 5.037441 4.690045 33 H 7.882771 8.249729 7.918107 7.178772 4.676346 34 H 7.826713 8.578705 8.527269 7.722889 2.718143 35 H 2.146505 3.395477 3.872982 3.408725 5.610635 36 H 1.085844 2.155016 3.401565 3.878258 7.733676 37 H 2.154638 1.085897 2.159058 3.402737 9.375931 38 H 3.399736 2.157569 1.085880 2.145448 9.343846 39 H 3.876847 3.406122 2.155300 1.084459 7.669063 40 H 7.753419 8.786220 8.892549 8.002895 1.092819 41 H 6.815553 7.897340 7.957450 6.966334 1.095746 42 H 8.389449 9.369609 9.275011 8.189146 1.095115 43 H 6.823113 6.712645 5.919464 5.158297 6.339888 44 H 8.354136 8.363728 7.649430 6.857978 6.353589 45 H 8.040129 8.003127 7.091436 6.103523 6.356009 26 27 28 29 30 26 C 0.000000 27 H 9.075621 0.000000 28 H 8.675722 1.778663 0.000000 29 H 8.330619 1.788121 1.789137 0.000000 30 H 5.645367 5.489596 6.001553 5.895254 0.000000 31 H 6.932675 4.848052 5.326785 5.688683 1.780407 32 H 2.744758 6.519523 6.020694 5.915939 3.936713 33 H 2.744343 9.284328 9.358577 8.558782 5.642236 34 H 4.683847 7.985392 8.480537 7.412056 4.822126 35 H 7.039274 7.320135 7.888682 8.076345 2.469841 36 H 8.340313 9.736977 10.285729 10.538711 4.841989 37 H 8.383410 11.284724 11.497922 11.936200 6.351415 38 H 7.118513 10.868116 10.698276 11.288671 6.296977 39 H 5.525439 8.756209 8.405336 9.018855 4.713803 40 H 6.333494 6.320588 7.218824 6.042575 4.111296 41 H 6.373256 4.879079 5.825329 4.925454 2.757424 42 H 6.332637 4.910593 5.682022 4.365005 4.202256 43 H 1.097068 9.515083 9.147981 8.943789 5.580034 44 H 1.093814 9.903749 9.532802 9.054909 6.527431 45 H 1.093813 8.938163 8.330711 8.108360 6.032258 31 32 33 34 35 31 H 0.000000 32 H 4.800337 0.000000 33 H 7.319791 4.296202 0.000000 34 H 6.532851 4.940027 2.460888 0.000000 35 H 2.592040 5.780495 7.118593 6.544899 0.000000 36 H 4.968651 7.664620 8.393608 8.127728 2.464339 37 H 6.450531 8.102238 8.999953 9.383310 4.291020 38 H 6.349363 6.843553 8.454346 9.300400 4.958861 39 H 4.718358 4.620558 7.180869 7.945347 4.301700 40 H 5.528338 5.542024 4.681011 2.364639 5.999882 41 H 3.891227 4.890028 5.428108 3.585315 4.845599 42 H 5.286077 4.982549 5.257690 3.363400 6.489675 43 H 6.819280 3.137941 3.220819 5.162497 6.605299 44 H 7.912880 3.742783 2.483339 4.754043 7.909157 45 H 7.116517 2.529546 3.708377 5.489544 7.513641 36 37 38 39 40 36 H 0.000000 37 H 2.485086 0.000000 38 H 4.300347 2.487358 0.000000 39 H 4.962672 4.303317 2.479532 0.000000 40 H 7.921252 9.653763 9.826317 8.345931 0.000000 41 H 7.057072 8.841695 8.937987 7.308942 1.770346 42 H 8.707692 10.337026 10.185200 8.356748 1.773689 43 H 7.649709 7.473189 6.167340 4.800751 6.775329 44 H 9.101787 9.117183 7.924068 6.508645 6.682446 45 H 8.915768 8.856100 7.346193 5.547854 6.949187 41 42 43 44 45 41 H 0.000000 42 H 1.761356 0.000000 43 H 6.711436 6.934092 0.000000 44 H 6.983509 6.788637 1.765647 0.000000 45 H 6.827530 6.686279 1.763124 1.771310 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 1.563304 -2.472190 -0.258171 2 7 0 2.871182 -2.068702 -0.203186 3 6 0 2.986333 -0.666703 -0.062404 4 8 0 4.032484 -0.063804 0.061728 5 6 0 0.709953 -1.185016 -0.276029 6 7 0 1.701360 -0.157198 -0.034726 7 8 0 1.140278 -3.609325 -0.272711 8 6 0 4.014544 -2.965224 -0.202785 9 8 0 0.146430 -1.065987 -1.616391 10 7 0 -1.238418 -0.856414 -1.546151 11 6 0 -0.512395 -1.208293 0.646206 12 6 0 1.409583 1.241540 0.091866 13 6 0 0.817786 1.902052 -0.987757 14 6 0 -1.631566 -0.916920 -0.323223 15 6 0 -3.039966 -0.721735 0.045239 16 6 0 0.480430 3.256761 -0.907925 17 6 0 0.776324 3.933441 0.280253 18 6 0 1.378847 3.275278 1.350506 19 6 0 1.705595 1.915931 1.290837 20 6 0 -3.446877 -0.842754 1.382838 21 6 0 -4.784195 -0.661952 1.735627 22 6 0 -5.730975 -0.358439 0.758553 23 6 0 -5.334088 -0.236680 -0.577160 24 6 0 -4.002551 -0.415406 -0.933804 25 6 0 2.382017 1.230970 2.451470 26 6 0 -0.193897 3.955076 -2.064585 27 1 0 3.978800 -3.627777 0.665956 28 1 0 4.014746 -3.571345 -1.111449 29 1 0 4.911468 -2.347322 -0.163468 30 1 0 -0.438580 -0.462335 1.442092 31 1 0 -0.633502 -2.198337 1.098364 32 1 0 0.620670 1.339536 -1.893918 33 1 0 0.537837 4.990261 0.369418 34 1 0 1.604888 3.828475 2.258234 35 1 0 -2.721098 -1.081783 2.153789 36 1 0 -5.084089 -0.759647 2.774653 37 1 0 -6.772099 -0.217748 1.033212 38 1 0 -6.067581 -0.001130 -1.342431 39 1 0 -3.689920 -0.322655 -1.968072 40 1 0 2.367185 1.868315 3.339065 41 1 0 1.895171 0.283274 2.707422 42 1 0 3.425147 1.000606 2.210450 43 1 0 -1.283030 3.830813 -2.020936 44 1 0 0.013249 5.029073 -2.057571 45 1 0 0.139107 3.550431 -3.024688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2703878 0.1632711 0.1229973 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 2321.6234298576 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) = -1163.53056479 A.U. after 12 cycles Convg = 0.8668D-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 -0.001315055 -0.000963119 0.002508522 2 7 0.000648959 -0.000421426 -0.001726514 3 6 0.001018870 -0.000064436 0.002389525 4 8 -0.000586010 -0.000725903 -0.001490426 5 6 0.000548472 0.000571679 -0.001240863 6 7 -0.000521126 0.000532049 0.000329579 7 8 0.000630587 0.000757820 -0.000768596 8 6 -0.000006813 0.000494909 -0.000067287 9 8 -0.001208477 -0.000013047 -0.000565193 10 7 0.001163496 -0.000514908 0.000021691 11 6 -0.000021446 -0.000197197 0.000331186 12 6 0.000012544 -0.000485503 -0.000361889 13 6 -0.000793081 0.000295714 -0.000298142 14 6 -0.000406202 0.000145029 0.000179459 15 6 0.000172418 -0.000072049 0.000264771 16 6 -0.000006301 -0.000045253 0.000252356 17 6 -0.000027814 0.000183664 -0.000036336 18 6 0.000087609 0.000011734 -0.000163328 19 6 0.000933447 0.000133704 0.000286142 20 6 -0.000070453 0.000067654 -0.000021680 21 6 0.000101244 -0.000046669 0.000088331 22 6 -0.000062046 0.000013689 -0.000068274 23 6 0.000091841 -0.000010221 -0.000040140 24 6 -0.000465104 0.000067217 -0.000240595 25 6 0.000067586 0.000313731 0.000614075 26 6 0.000023596 -0.000053739 0.000061782 27 1 0.000033075 -0.000194472 -0.000020194 28 1 0.000117130 -0.000202668 0.000040330 29 1 0.000055251 -0.000125857 0.000036050 30 1 0.000015494 0.000083494 -0.000058711 31 1 0.000165516 -0.000047754 -0.000217052 32 1 0.000285202 0.000372633 0.000047622 33 1 -0.000051567 0.000000933 -0.000007842 34 1 -0.000029213 -0.000076064 0.000036634 35 1 0.000091221 -0.000010719 0.000035049 36 1 0.000029279 -0.000002580 0.000002524 37 1 0.000009302 0.000006257 -0.000022237 38 1 -0.000026669 0.000011153 -0.000031668 39 1 0.000069705 -0.000029002 0.000021616 40 1 -0.000310306 0.000016917 0.000085036 41 1 -0.000033046 0.000015532 -0.000066964 42 1 -0.000437708 0.000149334 -0.000009195 43 1 0.000006623 0.000003091 -0.000031213 44 1 -0.000001766 0.000037559 -0.000031216 45 1 0.000001735 0.000017092 -0.000046727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508522 RMS 0.000507479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001278188 RMS 0.000301349 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= -1.39D-04 DEPred=-2.42D-04 R= 5.72D-01 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9444D-01 Trust test= 5.72D-01 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Eigenvalues --- 0.00540 0.00632 0.00645 0.00711 0.00965 Eigenvalues --- 0.01063 0.01166 0.01168 0.01289 0.01382 Eigenvalues --- 0.01441 0.01499 0.01557 0.01605 0.01688 Eigenvalues --- 0.01757 0.01806 0.01984 0.02028 0.02087 Eigenvalues --- 0.02097 0.02101 0.02103 0.02121 0.02122 Eigenvalues --- 0.02123 0.02133 0.02137 0.02145 0.02154 Eigenvalues --- 0.02169 0.02987 0.04592 0.05371 0.05454 Eigenvalues --- 0.06009 0.07050 0.07095 0.07137 0.07204 Eigenvalues --- 0.07503 0.07799 0.07828 0.09195 0.12229 Eigenvalues --- 0.12983 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16102 0.21327 0.21976 Eigenvalues --- 0.22000 0.22420 0.23427 0.23501 0.24013 Eigenvalues --- 0.24532 0.24646 0.24843 0.24922 0.24959 Eigenvalues --- 0.24986 0.24995 0.24998 0.24998 0.25000 Eigenvalues --- 0.26402 0.27650 0.28563 0.30686 0.31337 Eigenvalues --- 0.31501 0.34021 0.34176 0.34254 0.34316 Eigenvalues --- 0.34374 0.34394 0.34460 0.34513 0.34527 Eigenvalues --- 0.34581 0.34894 0.35174 0.35207 0.35307 Eigenvalues --- 0.35312 0.35324 0.35367 0.35456 0.35458 Eigenvalues --- 0.35821 0.35839 0.36403 0.37438 0.40419 Eigenvalues --- 0.40652 0.41350 0.41804 0.41820 0.42039 Eigenvalues --- 0.42426 0.44996 0.45174 0.45387 0.45630 Eigenvalues --- 0.45824 0.46167 0.46304 0.46731 0.46924 Eigenvalues --- 0.49309 0.66696 0.93795 0.97362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.15535542D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67259 0.32741 Iteration 1 RMS(Cart)= 0.02051413 RMS(Int)= 0.00012693 Iteration 2 RMS(Cart)= 0.00027299 RMS(Int)= 0.00002381 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002381 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58856 0.00018 -0.00161 0.00355 0.00191 2.59047 R2 2.91860 0.00024 -0.00019 0.00067 0.00044 2.91904 R3 2.29292 -0.00091 0.00126 -0.00334 -0.00208 2.29083 R4 2.67159 0.00022 -0.00082 0.00216 0.00136 2.67296 R5 2.74566 0.00017 0.00123 -0.00234 -0.00111 2.74454 R6 2.29376 -0.00104 0.00126 -0.00343 -0.00217 2.29159 R7 2.61269 0.00124 -0.00138 0.00490 0.00355 2.61624 R8 2.73686 0.00056 -0.00011 0.00131 0.00122 2.73807 R9 2.75686 0.00049 0.00050 -0.00014 0.00036 2.75722 R10 2.89393 0.00000 0.00014 -0.00021 -0.00007 2.89387 R11 2.71070 0.00094 0.00053 0.00042 0.00095 2.71166 R12 2.06574 0.00010 -0.00029 0.00082 0.00054 2.06628 R13 2.06409 0.00008 -0.00018 0.00054 0.00036 2.06445 R14 2.05956 -0.00002 -0.00044 0.00091 0.00047 2.06003 R15 2.65011 -0.00082 0.00210 -0.00582 -0.00373 2.64638 R16 2.43017 0.00025 0.00041 -0.00070 -0.00029 2.42989 R17 2.85169 0.00004 -0.00017 0.00047 0.00031 2.85200 R18 2.06607 0.00002 -0.00049 0.00109 0.00060 2.06666 R19 2.06949 -0.00007 -0.00042 0.00078 0.00036 2.06985 R20 2.64027 0.00080 0.00056 0.00002 0.00058 2.64085 R21 2.65905 0.00128 0.00056 0.00080 0.00136 2.66042 R22 2.64252 -0.00003 0.00034 -0.00078 -0.00044 2.64208 R23 2.04964 -0.00028 -0.00004 -0.00045 -0.00049 2.04915 R24 2.77568 0.00006 0.00028 -0.00049 -0.00021 2.77547 R25 2.65195 -0.00006 0.00036 -0.00087 -0.00051 2.65144 R26 2.65836 0.00037 0.00061 -0.00076 -0.00015 2.65821 R27 2.64374 -0.00026 0.00044 -0.00139 -0.00095 2.64278 R28 2.85356 0.00003 0.00006 -0.00007 -0.00001 2.85355 R29 2.63320 -0.00010 0.00043 -0.00114 -0.00071 2.63249 R30 2.05424 0.00001 -0.00011 0.00027 0.00015 2.05439 R31 2.64437 0.00009 0.00052 -0.00099 -0.00046 2.64390 R32 2.05372 -0.00001 -0.00011 0.00021 0.00010 2.05382 R33 2.84953 -0.00006 0.00029 -0.00075 -0.00046 2.84907 R34 2.63586 -0.00004 0.00025 -0.00060 -0.00035 2.63551 R35 2.05125 0.00009 -0.00017 0.00054 0.00037 2.05162 R36 2.63424 0.00018 0.00057 -0.00097 -0.00040 2.63384 R37 2.05195 -0.00001 -0.00015 0.00031 0.00016 2.05211 R38 2.64323 0.00004 0.00038 -0.00078 -0.00039 2.64284 R39 2.05205 -0.00001 -0.00011 0.00021 0.00010 2.05215 R40 2.62674 -0.00011 0.00026 -0.00072 -0.00046 2.62628 R41 2.05202 0.00004 -0.00010 0.00029 0.00019 2.05221 R42 2.04933 0.00000 0.00002 -0.00006 -0.00003 2.04930 R43 2.06513 0.00009 -0.00020 0.00060 0.00040 2.06553 R44 2.07066 -0.00001 -0.00035 0.00073 0.00038 2.07104 R45 2.06947 -0.00045 -0.00006 -0.00075 -0.00081 2.06866 R46 2.07316 -0.00001 -0.00007 0.00014 0.00007 2.07322 R47 2.06701 0.00004 -0.00012 0.00034 0.00021 2.06722 R48 2.06701 0.00004 0.00001 0.00005 0.00006 2.06707 A1 1.85722 0.00019 0.00130 -0.00347 -0.00242 1.85479 A2 2.22612 -0.00041 -0.00056 0.00085 0.00021 2.22633 A3 2.19974 0.00024 -0.00073 0.00297 0.00216 2.20190 A4 1.95398 -0.00021 -0.00125 0.00118 -0.00015 1.95383 A5 2.17683 0.00020 0.00024 0.00028 0.00055 2.17738 A6 2.15052 0.00001 0.00118 -0.00221 -0.00100 2.14952 A7 2.18091 -0.00070 -0.00015 -0.00103 -0.00129 2.17962 A8 1.86685 0.00038 0.00166 -0.00217 -0.00064 1.86621 A9 2.23438 0.00036 -0.00123 0.00417 0.00284 2.23721 A10 1.78371 0.00028 -0.00029 0.00062 0.00028 1.78399 A11 1.86716 -0.00011 -0.00145 0.00230 0.00085 1.86801 A12 2.00577 -0.00027 0.00114 -0.00513 -0.00397 2.00180 A13 1.93863 0.00037 0.00130 0.00135 0.00265 1.94128 A14 2.04524 -0.00022 -0.00067 0.00090 0.00025 2.04549 A15 1.81957 -0.00003 -0.00006 0.00023 0.00016 1.81974 A16 1.95126 -0.00072 -0.00050 -0.00129 -0.00184 1.94942 A17 2.15335 0.00062 0.00004 0.00133 0.00136 2.15471 A18 2.17424 0.00008 0.00089 -0.00191 -0.00104 2.17320 A19 1.92674 0.00007 -0.00038 0.00097 0.00059 1.92733 A20 1.92019 0.00024 0.00007 0.00082 0.00089 1.92107 A21 1.87318 0.00017 0.00131 -0.00196 -0.00065 1.87253 A22 1.90160 -0.00025 0.00138 -0.00434 -0.00296 1.89864 A23 1.91970 -0.00010 -0.00113 0.00207 0.00094 1.92064 A24 1.92247 -0.00012 -0.00129 0.00256 0.00127 1.92374 A25 1.92583 -0.00013 -0.00039 0.00069 0.00030 1.92613 A26 1.92037 0.00041 -0.00011 0.00130 0.00119 1.92156 A27 1.77436 0.00002 0.00064 -0.00109 -0.00046 1.77391 A28 1.95425 -0.00007 0.00031 -0.00046 -0.00015 1.95410 A29 1.92907 -0.00011 0.00107 -0.00403 -0.00296 1.92611 A30 1.96707 0.00009 0.00011 0.00023 0.00034 1.96740 A31 1.93669 -0.00006 -0.00003 -0.00026 -0.00029 1.93639 A32 1.90046 0.00011 -0.00187 0.00498 0.00311 1.90358 A33 2.07025 -0.00003 0.00002 -0.00024 -0.00022 2.07002 A34 2.09411 0.00076 -0.00006 0.00203 0.00197 2.09608 A35 2.11876 -0.00073 0.00004 -0.00187 -0.00182 2.11694 A36 2.11305 0.00030 0.00025 0.00047 0.00072 2.11376 A37 2.06846 0.00004 0.00041 -0.00060 -0.00019 2.06827 A38 2.10167 -0.00034 -0.00066 0.00014 -0.00052 2.10115 A39 1.97497 -0.00027 -0.00014 -0.00033 -0.00047 1.97450 A40 2.12403 0.00016 0.00073 -0.00120 -0.00048 2.12355 A41 2.18418 0.00012 -0.00059 0.00153 0.00094 2.18511 A42 2.10095 -0.00006 -0.00102 0.00203 0.00101 2.10197 A43 2.10652 0.00005 0.00064 -0.00125 -0.00061 2.10591 A44 2.07570 0.00001 0.00038 -0.00078 -0.00040 2.07531 A45 2.05561 0.00021 -0.00027 0.00097 0.00069 2.05631 A46 2.10833 -0.00015 0.00025 -0.00085 -0.00060 2.10772 A47 2.11919 -0.00005 0.00003 -0.00012 -0.00009 2.11911 A48 2.11217 -0.00011 0.00009 -0.00086 -0.00077 2.11141 A49 2.08690 0.00003 -0.00007 0.00037 0.00030 2.08720 A50 2.08410 0.00008 -0.00002 0.00049 0.00047 2.08457 A51 2.12592 0.00040 0.00024 0.00052 0.00076 2.12668 A52 2.08407 -0.00013 -0.00012 0.00002 -0.00009 2.08398 A53 2.07319 -0.00027 -0.00013 -0.00054 -0.00067 2.07252 A54 2.04069 -0.00006 -0.00034 0.00080 0.00045 2.04114 A55 2.13235 0.00113 0.00073 0.00151 0.00224 2.13459 A56 2.10969 -0.00105 -0.00029 -0.00214 -0.00245 2.10725 A57 2.10354 -0.00002 -0.00048 0.00097 0.00049 2.10403 A58 2.09680 -0.00003 0.00047 -0.00117 -0.00070 2.09610 A59 2.08284 0.00005 0.00001 0.00020 0.00021 2.08305 A60 2.09685 0.00001 0.00015 -0.00031 -0.00016 2.09669 A61 2.08881 -0.00003 -0.00027 0.00047 0.00020 2.08900 A62 2.09753 0.00002 0.00013 -0.00016 -0.00003 2.09750 A63 2.08929 0.00005 0.00030 -0.00052 -0.00022 2.08908 A64 2.09683 0.00000 -0.00001 0.00006 0.00004 2.09687 A65 2.09706 -0.00005 -0.00029 0.00046 0.00018 2.09724 A66 2.10091 -0.00004 -0.00040 0.00074 0.00034 2.10125 A67 2.09464 0.00002 0.00022 -0.00041 -0.00019 2.09445 A68 2.08764 0.00002 0.00018 -0.00032 -0.00015 2.08749 A69 2.10007 0.00000 0.00005 -0.00009 -0.00004 2.10003 A70 2.07729 -0.00008 0.00126 -0.00306 -0.00180 2.07549 A71 2.10582 0.00008 -0.00131 0.00315 0.00184 2.10766 A72 1.93279 -0.00012 -0.00053 0.00063 0.00010 1.93289 A73 1.95342 -0.00010 -0.00020 -0.00024 -0.00044 1.95298 A74 1.93204 -0.00007 0.00113 -0.00249 -0.00136 1.93068 A75 1.88458 0.00000 0.00041 -0.00133 -0.00092 1.88366 A76 1.89058 0.00021 -0.00052 0.00248 0.00197 1.89255 A77 1.86784 0.00009 -0.00031 0.00108 0.00077 1.86860 A78 1.93957 0.00003 -0.00030 0.00081 0.00050 1.94008 A79 1.94399 0.00003 -0.00025 0.00067 0.00043 1.94441 A80 1.94477 0.00003 0.00004 -0.00001 0.00003 1.94480 A81 1.87441 -0.00002 -0.00019 0.00038 0.00019 1.87460 A82 1.87053 -0.00003 0.00010 -0.00035 -0.00026 1.87027 A83 1.88726 -0.00004 0.00063 -0.00159 -0.00096 1.88631 D1 0.09162 0.00068 -0.00293 0.03641 0.03346 0.12508 D2 -3.11385 0.00055 0.00027 0.02364 0.02388 -3.08997 D3 -3.03445 -0.00010 -0.01305 0.01250 -0.00054 -3.03499 D4 0.04326 -0.00023 -0.00985 -0.00028 -0.01012 0.03314 D5 -0.13540 -0.00061 0.00525 -0.03526 -0.03000 -0.16539 D6 1.90294 -0.00011 0.00600 -0.03256 -0.02657 1.87637 D7 -2.36965 -0.00037 0.00560 -0.03361 -0.02801 -2.39766 D8 2.99098 0.00014 0.01518 -0.01184 0.00336 2.99434 D9 -1.25387 0.00064 0.01592 -0.00913 0.00679 -1.24708 D10 0.75673 0.00038 0.01553 -0.01019 0.00535 0.76208 D11 3.08928 0.00045 0.00735 -0.00117 0.00613 3.09541 D12 -0.00634 -0.00050 -0.00079 -0.02248 -0.02326 -0.02960 D13 0.01044 0.00057 0.00424 0.01127 0.01546 0.02590 D14 -3.08518 -0.00038 -0.00390 -0.01003 -0.01392 -3.09910 D15 -1.06041 0.00014 -0.00285 0.01130 0.00846 -1.05195 D16 1.03890 0.00003 -0.00132 0.00705 0.00573 1.04463 D17 3.13064 0.00012 -0.00206 0.00943 0.00738 3.13802 D18 2.01035 -0.00001 0.00062 -0.00273 -0.00212 2.00824 D19 -2.17352 -0.00012 0.00215 -0.00699 -0.00485 -2.17837 D20 -0.08178 -0.00003 0.00141 -0.00460 -0.00320 -0.08498 D21 -0.09042 0.00013 0.00459 -0.00277 0.00182 -0.08860 D22 -3.13606 0.00031 -0.00054 0.01789 0.01737 -3.11869 D23 3.09900 -0.00082 -0.00389 -0.02475 -0.02870 3.07031 D24 0.05337 -0.00064 -0.00902 -0.00408 -0.01315 0.04022 D25 0.13811 0.00024 -0.00615 0.02323 0.01706 0.15517 D26 -3.10080 0.00010 -0.00100 0.00248 0.00147 -3.09933 D27 -1.84805 0.00007 -0.00487 0.01972 0.01486 -1.83319 D28 1.19622 -0.00008 0.00029 -0.00102 -0.00073 1.19549 D29 2.34702 -0.00003 -0.00534 0.01765 0.01230 2.35932 D30 -0.89189 -0.00017 -0.00019 -0.00310 -0.00329 -0.89518 D31 2.25682 -0.00037 0.00057 -0.01063 -0.01004 2.24678 D32 -2.09324 0.00008 0.00007 -0.00805 -0.00801 -2.10124 D33 0.12487 0.00002 0.00000 -0.00596 -0.00596 0.11891 D34 -2.15917 0.00024 0.00071 0.00437 0.00506 -2.15410 D35 2.02006 0.00015 0.00005 0.00497 0.00501 2.02507 D36 -0.10204 0.00013 0.00148 0.00175 0.00322 -0.09883 D37 2.02897 0.00026 0.00069 0.00718 0.00787 2.03684 D38 -0.07499 0.00017 0.00003 0.00777 0.00782 -0.06717 D39 -2.19709 0.00015 0.00146 0.00455 0.00602 -2.19107 D40 -0.12126 -0.00006 -0.00051 0.00466 0.00415 -0.11712 D41 -2.22522 -0.00015 -0.00117 0.00526 0.00409 -2.22113 D42 1.93586 -0.00017 0.00026 0.00204 0.00230 1.93816 D43 1.97592 -0.00060 -0.01489 -0.00057 -0.01547 1.96045 D44 -1.17812 -0.00075 -0.01433 -0.00686 -0.02121 -1.19933 D45 -1.05742 -0.00036 -0.02061 0.02268 0.00209 -1.05533 D46 2.07173 -0.00051 -0.02004 0.01638 -0.00365 2.06808 D47 -0.07397 0.00004 0.00053 0.00509 0.00562 -0.06835 D48 -0.01392 -0.00007 -0.00086 -0.00183 -0.00270 -0.01662 D49 3.13241 0.00000 -0.00063 -0.00097 -0.00160 3.13080 D50 0.08849 0.00009 0.00086 -0.00192 -0.00106 0.08743 D51 -3.05802 0.00001 0.00063 -0.00283 -0.00220 -3.06023 D52 2.18343 0.00006 0.00166 -0.00301 -0.00136 2.18208 D53 -0.96308 -0.00001 0.00143 -0.00393 -0.00250 -0.96558 D54 -1.96314 0.00023 -0.00071 0.00344 0.00273 -1.96041 D55 1.17353 0.00015 -0.00095 0.00253 0.00158 1.17511 D56 3.11306 0.00001 0.00199 -0.00532 -0.00333 3.10973 D57 -0.02503 -0.00022 -0.00011 -0.00776 -0.00786 -0.03289 D58 -0.01591 0.00015 0.00141 0.00104 0.00245 -0.01345 D59 3.12919 -0.00008 -0.00068 -0.00140 -0.00208 3.12711 D60 -3.12782 0.00002 -0.00189 0.00675 0.00486 -3.12296 D61 0.04592 -0.00029 -0.00610 0.00080 -0.00530 0.04061 D62 0.00098 -0.00013 -0.00131 0.00028 -0.00102 -0.00004 D63 -3.10847 -0.00044 -0.00552 -0.00566 -0.01119 -3.11966 D64 0.01882 -0.00007 -0.00055 -0.00132 -0.00187 0.01695 D65 -3.11169 -0.00010 -0.00097 -0.00151 -0.00248 -3.11417 D66 -3.12634 0.00017 0.00159 0.00116 0.00275 -3.12359 D67 0.02634 0.00013 0.00116 0.00098 0.00214 0.02848 D68 3.10022 0.00004 -0.00172 0.00778 0.00606 3.10628 D69 -0.03779 0.00004 -0.00214 0.00837 0.00624 -0.03155 D70 -0.03605 0.00013 -0.00147 0.00877 0.00730 -0.02875 D71 3.10912 0.00012 -0.00188 0.00936 0.00748 3.11660 D72 -3.13826 -0.00001 -0.00013 -0.00005 -0.00018 -3.13844 D73 0.00001 0.00000 0.00016 -0.00035 -0.00019 -0.00018 D74 -0.00018 0.00000 0.00027 -0.00063 -0.00036 -0.00054 D75 3.13809 0.00001 0.00056 -0.00093 -0.00036 3.13772 D76 3.13782 0.00001 0.00022 -0.00011 0.00011 3.13793 D77 -0.00233 0.00001 -0.00058 0.00165 0.00108 -0.00125 D78 -0.00024 0.00000 -0.00018 0.00047 0.00028 0.00004 D79 -3.14039 0.00000 -0.00098 0.00223 0.00125 -3.13914 D80 -0.00745 -0.00002 -0.00036 0.00034 -0.00002 -0.00747 D81 3.12846 0.00005 0.00050 0.00097 0.00147 3.12993 D82 3.12298 0.00002 0.00007 0.00052 0.00059 3.12357 D83 -0.02429 0.00009 0.00093 0.00115 0.00208 -0.02221 D84 1.50520 0.00001 0.00059 -0.00135 -0.00076 1.50444 D85 -2.68875 0.00002 -0.00002 0.00013 0.00011 -2.68865 D86 -0.57965 0.00001 0.00065 -0.00144 -0.00079 -0.58044 D87 -1.62490 -0.00003 0.00015 -0.00155 -0.00139 -1.62630 D88 0.46433 -0.00002 -0.00046 -0.00008 -0.00053 0.46380 D89 2.57344 -0.00003 0.00021 -0.00164 -0.00143 2.57201 D90 -0.00734 0.00003 0.00043 0.00100 0.00143 -0.00591 D91 3.13246 0.00016 0.00206 0.00134 0.00340 3.13585 D92 3.13993 -0.00004 -0.00043 0.00037 -0.00006 3.13987 D93 -0.00346 0.00010 0.00120 0.00071 0.00192 -0.00155 D94 0.01049 0.00004 0.00040 -0.00129 -0.00089 0.00960 D95 3.12038 0.00039 0.00456 0.00464 0.00920 3.12958 D96 -3.12932 -0.00009 -0.00122 -0.00163 -0.00285 -3.13217 D97 -0.01943 0.00026 0.00294 0.00430 0.00724 -0.01219 D98 -2.97148 0.00037 0.00230 0.01388 0.01618 -2.95530 D99 -0.86761 0.00022 0.00232 0.01246 0.01478 -0.85283 D100 1.21451 0.00022 0.00256 0.01199 0.01455 1.22905 D101 0.20351 0.00002 -0.00208 0.00765 0.00558 0.20908 D102 2.30737 -0.00012 -0.00206 0.00623 0.00418 2.31155 D103 -1.89369 -0.00012 -0.00182 0.00576 0.00394 -1.88974 D104 0.00003 0.00000 -0.00017 0.00034 0.00017 0.00020 D105 3.14067 0.00001 0.00016 -0.00012 0.00004 3.14071 D106 -3.13827 -0.00001 -0.00046 0.00063 0.00018 -3.13809 D107 0.00238 0.00000 -0.00013 0.00018 0.00005 0.00242 D108 0.00056 0.00000 -0.00003 0.00012 0.00010 0.00065 D109 3.14152 0.00001 0.00032 -0.00049 -0.00017 3.14136 D110 -3.14009 -0.00001 -0.00036 0.00058 0.00023 -3.13986 D111 0.00088 0.00000 -0.00001 -0.00003 -0.00004 0.00085 D112 -0.00098 0.00000 0.00012 -0.00029 -0.00017 -0.00115 D113 3.14079 0.00000 0.00050 -0.00106 -0.00055 3.14023 D114 3.14123 -0.00001 -0.00023 0.00032 0.00009 3.14133 D115 -0.00018 0.00000 0.00016 -0.00045 -0.00029 -0.00047 D116 0.00083 0.00000 -0.00001 -0.00001 -0.00002 0.00081 D117 3.14095 0.00000 0.00080 -0.00181 -0.00101 3.13994 D118 -3.14094 0.00000 -0.00040 0.00076 0.00036 -3.14058 D119 -0.00082 0.00000 0.00041 -0.00104 -0.00063 -0.00145 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.116838 0.001800 NO RMS Displacement 0.020526 0.001200 NO Predicted change in Energy=-1.261400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536093 -2.487458 -0.224272 2 7 0 2.850383 -2.100555 -0.178497 3 6 0 2.984345 -0.702368 -0.011633 4 8 0 4.039282 -0.115685 0.104327 5 6 0 0.702931 -1.187091 -0.255083 6 7 0 1.704555 -0.174837 0.012268 7 8 0 1.099199 -3.617801 -0.256095 8 6 0 3.982420 -3.010160 -0.199238 9 8 0 0.166114 -1.055450 -1.605400 10 7 0 -1.216557 -0.837800 -1.560945 11 6 0 -0.536580 -1.199964 0.644104 12 6 0 1.429269 1.227651 0.140001 13 6 0 0.866796 1.900848 -0.947832 14 6 0 -1.634319 -0.896992 -0.346301 15 6 0 -3.048251 -0.691333 -0.006257 16 6 0 0.542291 3.258447 -0.867908 17 6 0 0.818161 3.925997 0.329621 18 6 0 1.389216 3.255636 1.409024 19 6 0 1.704468 1.893831 1.349324 20 6 0 -3.483145 -0.803504 1.323001 21 6 0 -4.825836 -0.612409 1.648137 22 6 0 -5.750610 -0.307374 0.650973 23 6 0 -5.325948 -0.194668 -0.676752 24 6 0 -3.988972 -0.383587 -1.005778 25 6 0 2.336248 1.196789 2.527475 26 6 0 -0.097613 3.969707 -2.036170 27 1 0 3.943466 -3.687545 0.658210 28 1 0 3.970191 -3.603033 -1.116748 29 1 0 4.886718 -2.402997 -0.154962 30 1 0 -0.470505 -0.455391 1.442397 31 1 0 -0.673795 -2.191088 1.089706 32 1 0 0.686289 1.346640 -1.862227 33 1 0 0.587611 4.984600 0.419489 34 1 0 1.597759 3.800733 2.325861 35 1 0 -2.774214 -1.043851 2.109337 36 1 0 -5.147278 -0.703390 2.681404 37 1 0 -6.796184 -0.158758 0.903913 38 1 0 -6.042467 0.041570 -1.457873 39 1 0 -3.653434 -0.299121 -2.033540 40 1 0 2.292902 1.827324 3.419250 41 1 0 1.835155 0.250025 2.759091 42 1 0 3.385220 0.962603 2.319747 43 1 0 -1.188726 3.856470 -2.019307 44 1 0 0.120459 5.041542 -2.019137 45 1 0 0.253915 3.566933 -2.990474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370819 0.000000 3 C 2.308505 1.414467 0.000000 4 O 3.463991 2.330918 1.212656 0.000000 5 C 1.544689 2.334916 2.345011 3.522545 0.000000 6 N 2.330782 2.248933 1.384457 2.337289 1.448926 7 O 1.212256 2.318340 3.480415 4.586808 2.462799 8 C 2.501671 1.452350 2.521360 2.910905 3.752566 9 O 2.415575 3.214591 3.256867 4.336790 1.459060 10 N 3.476370 4.477244 4.479541 5.560433 2.347704 11 C 2.589921 3.599896 3.615868 4.733448 1.531368 12 C 3.734453 3.632900 2.483189 2.935642 2.552379 13 C 4.497635 4.531856 3.483850 3.903602 3.168930 14 C 3.549083 4.646426 4.634862 5.744846 2.356950 15 C 4.928469 6.067079 6.032608 7.111731 3.791972 16 C 5.866629 5.875498 4.731267 4.955699 4.490453 17 C 6.477239 6.380238 5.121578 5.173159 5.147701 18 C 5.972634 5.774428 4.497610 4.482287 4.793544 19 C 4.658352 4.427468 3.198521 3.322578 3.615145 20 C 5.515660 6.637048 6.604536 7.651481 4.490068 21 C 6.891724 8.029664 7.985102 9.012236 5.875352 22 C 7.656034 8.824998 8.768951 9.807015 6.575943 23 C 7.249085 8.410294 8.352311 9.398077 6.124547 24 C 5.963503 7.099940 7.051035 8.109067 4.819037 25 C 4.667552 4.296406 3.236340 3.239532 4.011638 26 C 6.902677 6.999265 5.951932 6.195648 5.514137 27 H 2.830976 2.100820 3.206226 3.615819 4.193738 28 H 2.822384 2.095644 3.256843 3.695590 4.153821 29 H 3.352406 2.058807 2.555720 2.452993 4.358042 30 H 3.306587 4.045017 3.756487 4.716356 2.189469 31 H 2.588046 3.746514 4.100150 5.243221 2.170678 32 H 4.255040 4.404702 3.592240 4.153106 3.000497 33 H 7.559477 7.461712 6.186421 6.166545 6.209519 34 H 6.785892 6.531927 5.259697 5.121971 5.686860 35 H 5.109646 6.163351 6.146229 7.162770 4.207319 36 H 7.502886 8.607768 8.565964 9.559268 6.563677 37 H 8.724820 9.899416 9.838317 10.865013 7.657510 38 H 8.084079 9.236248 9.172153 10.203277 6.961085 39 H 5.915527 6.998999 6.950599 7.986363 4.788456 40 H 5.697838 5.355633 4.318378 4.220645 5.011529 41 H 4.060013 3.896837 3.147158 3.469826 3.525972 42 H 4.668428 3.988761 2.892778 2.549234 4.294835 43 H 7.133877 7.428938 6.498328 6.900717 5.668188 44 H 7.868379 7.864476 6.724910 6.816397 6.499771 45 H 6.778753 6.838807 5.878407 6.121150 5.503156 6 7 8 9 10 6 N 0.000000 7 O 3.506062 0.000000 8 C 3.643138 2.947105 0.000000 9 O 2.399818 3.042517 4.512469 0.000000 10 N 3.383403 3.846266 5.796789 1.400403 0.000000 11 C 2.544167 3.054843 4.940587 2.361129 2.335759 12 C 1.434947 4.872807 4.959104 3.139193 3.762937 13 C 2.435590 5.566686 5.863916 3.108544 3.495204 14 C 3.434846 3.857857 6.002905 2.202725 1.285841 15 C 4.780824 5.082123 7.405710 3.608598 2.406991 16 C 3.730015 6.925839 7.181716 4.392620 4.511439 17 C 4.207523 7.571719 7.642153 5.383705 5.514351 18 C 3.717327 7.078197 6.969320 5.400759 5.689199 19 C 2.463150 5.772504 5.624610 4.449177 4.946095 20 C 5.387530 5.604613 7.932289 4.685734 3.668206 21 C 6.746373 6.911187 9.313827 5.975060 4.834862 22 C 7.483649 7.661696 10.137050 6.376399 5.072629 23 C 7.064214 7.292276 9.736566 5.636140 4.252353 24 C 5.787595 6.075496 8.431636 4.251551 2.863705 25 C 2.933712 5.697266 5.276672 5.182926 5.785944 26 C 4.961971 7.884878 8.290931 5.050477 4.958830 27 H 4.215338 2.988423 1.093427 5.130325 6.298534 28 H 4.261491 2.997255 1.092461 4.604341 5.894589 29 H 3.888293 3.978854 1.090120 5.118960 6.455741 30 H 2.618181 3.917868 5.389838 3.170871 3.118155 31 H 3.298893 2.643899 4.900265 3.042815 3.025216 32 H 2.620208 5.234102 5.710667 2.471149 2.912622 33 H 5.294638 8.644041 8.707683 6.384359 6.409172 34 H 4.601009 7.870814 7.645325 6.409909 6.674100 35 H 5.021181 5.217644 7.405943 4.737609 3.992458 36 H 7.372332 7.492741 9.847369 6.836137 5.784994 37 H 8.547389 8.697566 11.203827 7.454817 6.137496 38 H 7.888251 8.114102 10.554411 6.306481 4.906457 39 H 5.736622 6.063041 8.307868 3.917179 2.540057 40 H 3.995289 6.677011 6.272892 6.170958 6.649927 41 H 2.782554 4.959139 4.898088 4.851675 5.399909 42 H 3.072925 5.730703 4.741812 5.462779 6.283118 43 H 5.361885 8.013004 8.786581 5.112129 4.716676 44 H 5.817781 8.891033 9.113544 6.111184 6.046834 45 H 5.012151 7.733804 8.059212 4.826237 4.858756 11 12 13 14 15 11 C 0.000000 12 C 3.164173 0.000000 13 C 3.757493 1.397480 0.000000 14 C 1.509214 3.759810 3.800700 0.000000 15 C 2.643893 4.873610 4.788899 1.468716 0.000000 16 C 4.829862 2.434490 1.398130 4.719892 5.406958 17 C 5.311280 2.773171 2.394886 5.452774 6.031723 18 C 4.913875 2.392645 2.768239 5.428375 6.105137 19 C 3.884739 1.407832 2.445131 4.670261 5.577545 20 C 3.049644 5.445813 5.602872 2.492682 1.403083 21 C 4.444212 6.692281 6.742519 3.774195 2.429620 22 C 5.289884 7.359895 7.156988 4.276219 2.807511 23 C 5.068858 6.951476 6.543297 3.772343 2.425725 24 C 3.912492 5.767689 5.366608 2.498576 1.406665 25 C 4.188634 2.554133 3.838326 5.329908 6.243207 26 C 5.839697 3.819157 2.528783 5.376047 5.878104 27 H 5.124360 5.545167 6.578404 6.317271 7.635634 28 H 5.402436 5.601001 6.320783 6.271107 7.679174 29 H 5.612304 5.022207 5.942348 6.695416 8.118845 30 H 1.093630 2.852719 3.612953 2.179201 2.966318 31 H 1.095316 4.124633 4.823787 2.158567 3.014704 32 H 3.776545 2.138947 1.084365 3.566109 4.641632 33 H 6.289920 3.860203 3.384825 6.333762 6.754034 34 H 5.691281 3.380403 3.854988 6.297253 6.870432 35 H 2.679232 5.167908 5.592359 2.711289 2.162199 36 H 5.065147 7.310172 7.491494 4.641698 3.410217 37 H 6.350925 8.376381 8.148140 5.362170 3.893462 38 H 6.022832 7.732194 7.173211 4.642010 3.407296 39 H 4.206671 5.734909 5.143063 2.698342 2.151732 40 H 4.987171 3.443681 4.594626 6.084763 6.826833 41 H 3.492960 2.824912 4.171836 4.795453 5.690427 42 H 4.781735 2.940627 4.230820 5.980107 7.038135 43 H 5.752093 4.292691 3.032768 5.058942 5.309681 44 H 6.817693 4.573907 3.401275 6.414344 6.852609 45 H 6.046349 4.080879 2.706261 5.521204 6.159762 16 17 18 19 20 16 C 0.000000 17 C 1.398501 0.000000 18 C 2.429344 1.393054 0.000000 19 C 2.851131 2.440294 1.399094 0.000000 20 C 6.124023 6.469637 6.342233 5.847019 0.000000 21 C 7.080310 7.361406 7.324330 7.001099 1.394650 22 C 7.390716 7.821345 8.015410 7.804562 2.416437 23 C 6.811518 7.466106 7.832527 7.608781 2.786685 24 C 5.815133 6.592748 6.928212 6.568744 2.419794 25 C 4.358594 3.818864 2.527183 1.507665 6.270348 26 C 1.510034 2.537227 3.819676 4.361001 6.747547 27 H 7.883136 8.236596 7.436106 6.053305 7.994635 28 H 7.674133 8.289364 7.751277 6.436654 8.327181 29 H 7.171770 7.539506 6.833645 5.554486 8.648547 30 H 4.489528 4.700583 4.151072 3.202813 3.035035 31 H 5.916803 6.342113 5.833077 4.733931 3.142015 32 H 2.159725 3.387429 3.852202 3.413234 5.670359 33 H 2.153846 1.087139 2.147339 3.415380 7.133690 34 H 3.407088 2.146727 1.086835 2.145062 6.929669 35 H 6.194592 6.385290 6.025792 5.409823 1.085668 36 H 7.788772 7.908765 7.747166 7.447578 2.150493 37 H 8.286727 8.659865 8.883354 8.756288 3.401111 38 H 7.352237 8.084066 8.589484 8.445485 3.872666 39 H 5.623086 6.590243 7.065116 6.705216 3.398495 40 H 4.846904 4.015606 2.626353 2.152968 6.684178 41 H 4.886433 4.522098 3.324942 2.169475 5.608618 42 H 4.849153 4.396828 3.173554 2.152634 7.161499 43 H 2.163277 3.090290 4.331309 4.854914 6.176628 44 H 2.163954 2.692191 4.068352 4.874802 7.636779 45 H 2.164165 3.386788 4.554273 4.872086 7.188351 21 22 23 24 25 21 C 0.000000 22 C 1.393768 0.000000 23 C 2.414482 1.398532 0.000000 24 C 2.792125 2.419504 1.389767 0.000000 25 C 7.439212 8.436886 8.420954 7.415516 0.000000 26 C 7.544932 7.580932 6.820962 5.929212 5.868527 27 H 9.345430 10.266485 9.995216 8.752632 5.471200 28 H 9.693219 10.415381 9.911041 8.586351 6.244071 29 H 10.039476 10.871703 10.461717 9.142198 5.163219 30 H 4.363013 5.341139 5.304158 4.286995 3.432922 31 H 4.476998 5.432763 5.361771 4.318393 4.754498 32 H 6.822320 7.105322 6.318858 5.058187 4.691941 33 H 7.882988 8.260244 7.937049 7.196800 4.674275 34 H 7.822896 8.583724 8.539123 7.734334 2.714137 35 H 2.146626 3.395315 3.872306 3.408157 5.595724 36 H 1.085930 2.154876 3.401166 3.878048 7.722534 37 H 2.154516 1.085951 2.159024 3.402632 9.374154 38 H 3.399291 2.157353 1.085983 2.145225 9.349887 39 H 3.876521 3.406585 2.156174 1.084442 7.675734 40 H 7.730819 8.770313 8.883274 7.995683 1.093030 41 H 6.807849 7.892952 7.955135 6.963919 1.095948 42 H 8.387679 9.373422 9.284542 8.200613 1.094685 43 H 6.830050 6.728950 5.943970 5.181380 6.338183 44 H 8.359538 8.379131 7.673541 6.880867 6.353229 45 H 8.049066 8.020268 7.116025 6.127618 6.356214 26 27 28 29 30 26 C 0.000000 27 H 9.067718 0.000000 28 H 8.645158 1.777169 0.000000 29 H 8.306254 1.789144 1.790290 0.000000 30 H 5.641008 5.526745 6.014703 5.919845 0.000000 31 H 6.932423 4.872851 5.331851 5.702054 1.782797 32 H 2.743217 6.504215 5.986569 5.883718 3.937769 33 H 2.744049 9.301874 9.356779 8.566733 5.635553 34 H 4.682964 8.022326 8.502690 7.447013 4.813815 35 H 7.034571 7.363566 7.902153 8.103345 2.469447 36 H 8.342209 9.779576 10.293790 10.564786 4.844465 37 H 8.399950 11.307200 11.483071 11.943535 6.355483 38 H 7.148844 10.867519 10.660807 11.274776 6.301214 39 H 5.555786 8.742987 8.359187 8.993862 4.715676 40 H 6.329769 6.384472 7.271681 6.115431 4.093306 41 H 6.369157 4.935903 5.867415 4.984202 2.747247 42 H 6.336151 4.969529 5.744277 4.439138 4.200841 43 H 1.097103 9.508977 9.114451 8.920074 5.575964 44 H 1.093926 9.898511 9.505967 9.034021 6.522861 45 H 1.093844 8.919256 8.290353 8.071125 6.029446 31 32 33 34 35 31 H 0.000000 32 H 4.804088 0.000000 33 H 7.316478 4.295431 0.000000 34 H 6.526099 4.938971 2.460933 0.000000 35 H 2.601453 5.784708 7.106313 6.529244 0.000000 36 H 4.975821 7.673181 8.387994 8.118440 2.464672 37 H 6.453567 8.118199 9.011616 9.389237 4.291000 38 H 6.348036 6.866066 8.480329 9.317779 4.958287 39 H 4.713009 4.644467 7.205659 7.961671 4.300126 40 H 5.511416 5.541323 4.677069 2.360735 5.969521 41 H 3.878236 4.886619 5.426445 3.584909 4.831416 42 H 5.285298 4.992056 5.254908 3.354107 6.481416 43 H 6.819390 3.136814 3.221145 5.162178 6.600956 44 H 7.912439 3.741268 2.483620 4.754053 7.902875 45 H 7.117817 2.527764 3.707962 5.488533 7.512454 36 37 38 39 40 36 H 0.000000 37 H 2.484952 0.000000 38 H 4.299994 2.487219 0.000000 39 H 4.962429 4.304092 2.480915 0.000000 40 H 7.893365 9.637578 9.821081 8.343476 0.000000 41 H 7.047653 8.837918 8.937739 7.307222 1.770088 42 H 8.701140 10.340358 10.198039 8.371720 1.774769 43 H 7.652394 7.490717 6.198989 4.831555 6.768830 44 H 9.102108 9.133853 7.955902 6.539507 6.680326 45 H 8.920691 8.874171 7.377090 5.579378 6.947537 41 42 43 44 45 41 H 0.000000 42 H 1.761673 0.000000 43 H 6.706965 6.937062 0.000000 44 H 6.980708 6.791341 1.765888 0.000000 45 H 6.823467 6.692238 1.763011 1.770813 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 1.549358 -2.478474 -0.226064 2 7 0 2.861321 -2.081655 -0.205186 3 6 0 2.987581 -0.680759 -0.055975 4 8 0 4.039853 -0.085253 0.036922 5 6 0 0.706275 -1.184550 -0.258252 6 7 0 1.704474 -0.162196 -0.017882 7 8 0 1.120346 -3.612211 -0.238487 8 6 0 3.999556 -2.983284 -0.233562 9 8 0 0.147523 -1.071920 -1.601370 10 7 0 -1.235851 -0.863718 -1.537675 11 6 0 -0.518940 -1.196237 0.660333 12 6 0 1.420904 1.239624 0.098571 13 6 0 0.836608 1.896521 -0.987722 14 6 0 -1.634183 -0.912282 -0.316053 15 6 0 -3.044116 -0.712980 0.043799 16 6 0 0.503413 3.252567 -0.917801 17 6 0 0.792998 3.935469 0.267774 18 6 0 1.385723 3.281374 1.345473 19 6 0 1.710013 1.921283 1.295962 20 6 0 -3.457401 -0.813355 1.380871 21 6 0 -4.796230 -0.628272 1.724863 22 6 0 -5.738654 -0.341087 0.738986 23 6 0 -5.335579 -0.240233 -0.596398 24 6 0 -4.002541 -0.423226 -0.944215 25 6 0 2.365190 1.242054 2.471736 26 6 0 -0.159838 3.946067 -2.083718 27 1 0 3.978955 -3.651272 0.631858 28 1 0 3.977388 -3.586482 -1.144129 29 1 0 4.899945 -2.369185 -0.210204 30 1 0 -0.445908 -0.442302 1.449178 31 1 0 -0.641901 -2.183261 1.119007 32 1 0 0.645951 1.330811 -1.892968 33 1 0 0.556098 4.993331 0.349485 34 1 0 1.604517 3.838203 2.252821 35 1 0 -2.734551 -1.039772 2.158623 36 1 0 -5.100850 -0.709964 2.763987 37 1 0 -6.781222 -0.197155 1.006613 38 1 0 -6.065905 -0.017921 -1.368772 39 1 0 -3.683694 -0.347885 -1.977982 40 1 0 2.331114 1.882223 3.357025 41 1 0 1.874745 0.294373 2.721672 42 1 0 3.412491 1.013091 2.250211 43 1 0 -1.249693 3.825194 -2.048504 44 1 0 0.050584 5.019563 -2.082004 45 1 0 0.179725 3.535149 -3.038882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2699895 0.1631108 0.1229011 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 2320.7618717460 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) = -1163.53062644 A.U. after 11 cycles Convg = 0.8136D-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 0.000550666 0.001154044 -0.001871829 2 7 -0.000234749 -0.000253238 0.000562365 3 6 -0.000500558 -0.000572545 -0.002071652 4 8 -0.000032371 0.000385794 0.000806313 5 6 0.000265813 0.000345377 0.001346337 6 7 -0.000046270 0.000011870 0.000893188 7 8 -0.000185135 -0.000598299 0.000505518 8 6 0.000185325 0.000007789 0.000512940 9 8 0.000155006 -0.000283991 -0.000489657 10 7 0.000446112 -0.000119260 -0.000158811 11 6 -0.000089134 0.000151045 0.000055515 12 6 -0.000199520 -0.000278425 -0.000042149 13 6 -0.000083772 0.000069355 -0.000189576 14 6 -0.000504002 -0.000011821 0.000537339 15 6 0.000064936 -0.000070755 0.000165223 16 6 -0.000122302 0.000105322 -0.000177583 17 6 -0.000076707 0.000401705 -0.000008387 18 6 0.000221476 0.000138968 0.000095844 19 6 -0.000035283 -0.000269291 0.000107550 20 6 0.000335396 -0.000053066 0.000279800 21 6 0.000025512 -0.000056467 0.000285097 22 6 -0.000221066 0.000028091 0.000008586 23 6 -0.000138575 0.000070795 -0.000383307 24 6 -0.000182242 -0.000015601 -0.000274792 25 6 -0.000044923 -0.000176088 0.000148006 26 6 -0.000011859 0.000044428 -0.000091971 27 1 0.000188654 0.000008811 -0.000011825 28 1 0.000069470 0.000102960 -0.000059727 29 1 -0.000004609 -0.000363132 -0.000010814 30 1 -0.000095714 -0.000214550 -0.000104040 31 1 -0.000021738 0.000223554 -0.000011602 32 1 0.000087882 0.000203776 -0.000048538 33 1 -0.000017205 -0.000059241 -0.000012946 34 1 -0.000007442 -0.000056578 -0.000007354 35 1 -0.000002011 0.000015934 -0.000007513 36 1 0.000067909 -0.000002465 -0.000045450 37 1 0.000043252 0.000005064 -0.000048828 38 1 0.000008493 0.000003835 0.000006996 39 1 -0.000128368 0.000060224 -0.000047916 40 1 0.000030916 -0.000037088 -0.000134200 41 1 0.000137370 0.000110202 -0.000166979 42 1 0.000110286 -0.000112103 0.000133067 43 1 0.000032496 0.000010119 0.000000576 44 1 -0.000036438 -0.000029461 0.000050666 45 1 -0.000004976 -0.000025598 -0.000023481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071652 RMS 0.000364561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000987750 RMS 0.000206800 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= -6.17D-05 DEPred=-1.26D-04 R= 4.89D-01 Trust test= 4.89D-01 RLast= 1.01D-01 DXMaxT set to 4.94D-01 ITU= 0 1 0 Eigenvalues --- 0.00488 0.00592 0.00632 0.00691 0.00964 Eigenvalues --- 0.01145 0.01167 0.01188 0.01353 0.01392 Eigenvalues --- 0.01447 0.01506 0.01557 0.01607 0.01757 Eigenvalues --- 0.01797 0.01812 0.02027 0.02063 0.02087 Eigenvalues --- 0.02099 0.02101 0.02120 0.02121 0.02123 Eigenvalues --- 0.02133 0.02137 0.02145 0.02154 0.02169 Eigenvalues --- 0.02184 0.03790 0.04600 0.05313 0.05536 Eigenvalues --- 0.06016 0.07050 0.07106 0.07132 0.07197 Eigenvalues --- 0.07495 0.07803 0.07832 0.09187 0.12295 Eigenvalues --- 0.13008 0.15701 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16287 0.21343 0.21992 Eigenvalues --- 0.22004 0.22372 0.23459 0.23501 0.23988 Eigenvalues --- 0.24562 0.24760 0.24808 0.24909 0.24964 Eigenvalues --- 0.24994 0.24996 0.24998 0.25000 0.26334 Eigenvalues --- 0.27613 0.27627 0.28739 0.30682 0.31339 Eigenvalues --- 0.31546 0.34022 0.34237 0.34284 0.34335 Eigenvalues --- 0.34372 0.34395 0.34463 0.34527 0.34563 Eigenvalues --- 0.34583 0.34941 0.35178 0.35208 0.35304 Eigenvalues --- 0.35314 0.35327 0.35358 0.35445 0.35457 Eigenvalues --- 0.35817 0.35884 0.36426 0.37703 0.39729 Eigenvalues --- 0.40434 0.41366 0.41800 0.41845 0.41983 Eigenvalues --- 0.42427 0.45022 0.45170 0.45524 0.45731 Eigenvalues --- 0.45876 0.46103 0.46303 0.46833 0.47141 Eigenvalues --- 0.49203 0.66861 0.92928 0.97439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.48371576D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63004 0.29022 0.07974 Iteration 1 RMS(Cart)= 0.01471817 RMS(Int)= 0.00003723 Iteration 2 RMS(Cart)= 0.00007679 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59047 -0.00028 -0.00110 0.00113 0.00005 2.59052 R2 2.91904 0.00010 -0.00021 0.00064 0.00045 2.91949 R3 2.29083 0.00061 0.00108 -0.00106 0.00002 2.29085 R4 2.67296 -0.00014 -0.00070 0.00072 0.00001 2.67296 R5 2.74454 0.00049 0.00071 -0.00004 0.00067 2.74521 R6 2.29159 0.00023 0.00111 -0.00135 -0.00024 2.29135 R7 2.61624 -0.00012 -0.00165 0.00212 0.00045 2.61669 R8 2.73807 -0.00028 -0.00048 0.00028 -0.00020 2.73787 R9 2.75722 0.00022 -0.00001 0.00054 0.00053 2.75775 R10 2.89387 0.00033 0.00006 0.00056 0.00062 2.89449 R11 2.71166 0.00000 -0.00022 0.00054 0.00032 2.71198 R12 2.06628 -0.00002 -0.00027 0.00033 0.00006 2.06634 R13 2.06445 -0.00001 -0.00018 0.00024 0.00006 2.06451 R14 2.06003 -0.00021 -0.00028 -0.00002 -0.00030 2.05973 R15 2.64638 0.00005 0.00189 -0.00246 -0.00056 2.64581 R16 2.42989 0.00047 0.00021 0.00019 0.00040 2.43029 R17 2.85200 -0.00001 -0.00015 0.00018 0.00003 2.85203 R18 2.06666 -0.00023 -0.00034 0.00003 -0.00031 2.06635 R19 2.06985 -0.00020 -0.00024 -0.00009 -0.00033 2.06952 R20 2.64085 0.00048 -0.00008 0.00094 0.00086 2.64172 R21 2.66042 -0.00010 -0.00037 0.00066 0.00029 2.66070 R22 2.64208 0.00025 0.00025 0.00003 0.00027 2.64236 R23 2.04915 -0.00008 0.00017 -0.00043 -0.00026 2.04889 R24 2.77547 0.00011 0.00015 0.00003 0.00018 2.77565 R25 2.65144 0.00013 0.00028 -0.00018 0.00009 2.65154 R26 2.65821 0.00058 0.00020 0.00063 0.00084 2.65905 R27 2.64278 0.00027 0.00046 -0.00028 0.00018 2.64296 R28 2.85355 0.00006 0.00002 0.00010 0.00011 2.85367 R29 2.63249 0.00034 0.00037 -0.00004 0.00032 2.63281 R30 2.05439 -0.00006 -0.00008 0.00001 -0.00007 2.05432 R31 2.64390 0.00025 0.00030 -0.00002 0.00028 2.64418 R32 2.05382 -0.00004 -0.00006 0.00001 -0.00005 2.05377 R33 2.84907 0.00018 0.00024 0.00003 0.00027 2.84935 R34 2.63551 0.00012 0.00019 -0.00009 0.00010 2.63561 R35 2.05162 -0.00001 -0.00018 0.00023 0.00005 2.05167 R36 2.63384 0.00040 0.00029 0.00020 0.00049 2.63433 R37 2.05211 -0.00006 -0.00010 0.00001 -0.00009 2.05202 R38 2.64284 0.00025 0.00024 0.00004 0.00028 2.64312 R39 2.05215 -0.00005 -0.00006 -0.00001 -0.00008 2.05207 R40 2.62628 0.00005 0.00023 -0.00024 -0.00001 2.62627 R41 2.05221 -0.00001 -0.00010 0.00012 0.00002 2.05223 R42 2.04930 0.00001 0.00002 -0.00001 0.00001 2.04931 R43 2.06553 -0.00013 -0.00020 0.00004 -0.00016 2.06537 R44 2.07104 -0.00019 -0.00023 -0.00006 -0.00029 2.07075 R45 2.06866 0.00011 0.00029 -0.00032 -0.00004 2.06862 R46 2.07322 -0.00004 -0.00004 -0.00001 -0.00006 2.07317 R47 2.06722 -0.00004 -0.00011 0.00008 -0.00002 2.06720 R48 2.06707 0.00003 -0.00002 0.00009 0.00007 2.06714 A1 1.85479 0.00035 0.00121 -0.00015 0.00113 1.85593 A2 2.22633 -0.00024 -0.00022 -0.00063 -0.00089 2.22544 A3 2.20190 -0.00010 -0.00098 0.00094 -0.00008 2.20182 A4 1.95383 -0.00046 -0.00025 -0.00067 -0.00086 1.95297 A5 2.17738 0.00021 -0.00015 0.00057 0.00041 2.17779 A6 2.14952 0.00025 0.00066 -0.00043 0.00021 2.14973 A7 2.17962 0.00026 0.00044 -0.00045 -0.00002 2.17960 A8 1.86621 0.00044 0.00064 0.00038 0.00102 1.86724 A9 2.23721 -0.00071 -0.00135 -0.00007 -0.00143 2.23579 A10 1.78399 -0.00011 -0.00017 0.00015 0.00001 1.78400 A11 1.86801 -0.00027 -0.00067 -0.00168 -0.00236 1.86565 A12 2.00180 0.00022 0.00174 -0.00188 -0.00015 2.00165 A13 1.94128 0.00016 -0.00067 0.00264 0.00197 1.94325 A14 2.04549 -0.00004 -0.00026 0.00053 0.00026 2.04575 A15 1.81974 0.00001 -0.00007 0.00016 0.00009 1.81983 A16 1.94942 -0.00017 0.00056 -0.00131 -0.00070 1.94872 A17 2.15471 -0.00054 -0.00049 -0.00031 -0.00079 2.15392 A18 2.17320 0.00072 0.00060 0.00109 0.00169 2.17490 A19 1.92733 0.00020 -0.00031 0.00124 0.00093 1.92826 A20 1.92107 -0.00011 -0.00031 0.00009 -0.00022 1.92085 A21 1.87253 0.00039 0.00056 0.00086 0.00142 1.87395 A22 1.89864 -0.00001 0.00143 -0.00192 -0.00049 1.89815 A23 1.92064 -0.00026 -0.00062 -0.00021 -0.00083 1.91980 A24 1.92374 -0.00020 -0.00078 -0.00001 -0.00079 1.92294 A25 1.92613 -0.00017 -0.00021 -0.00008 -0.00029 1.92584 A26 1.92156 0.00030 -0.00047 0.00161 0.00115 1.92271 A27 1.77391 0.00016 0.00032 0.00015 0.00047 1.77438 A28 1.95410 0.00000 0.00013 0.00049 0.00062 1.95472 A29 1.92611 0.00002 0.00136 -0.00196 -0.00060 1.92551 A30 1.96740 0.00001 -0.00010 0.00028 0.00019 1.96759 A31 1.93639 -0.00014 0.00010 -0.00072 -0.00062 1.93578 A32 1.90358 -0.00004 -0.00161 0.00154 -0.00006 1.90351 A33 2.07002 0.00098 0.00009 0.00224 0.00233 2.07235 A34 2.09608 -0.00099 -0.00074 -0.00108 -0.00182 2.09426 A35 2.11694 0.00001 0.00068 -0.00114 -0.00046 2.11648 A36 2.11376 -0.00002 -0.00020 0.00038 0.00018 2.11394 A37 2.06827 0.00017 0.00017 0.00046 0.00063 2.06890 A38 2.10115 -0.00015 0.00003 -0.00084 -0.00081 2.10034 A39 1.97450 -0.00030 0.00014 -0.00095 -0.00081 1.97369 A40 2.12355 0.00032 0.00035 0.00037 0.00072 2.12427 A41 2.18511 -0.00002 -0.00049 0.00057 0.00008 2.18520 A42 2.10197 -0.00034 -0.00062 -0.00010 -0.00072 2.10125 A43 2.10591 0.00024 0.00038 0.00011 0.00050 2.10640 A44 2.07531 0.00011 0.00024 -0.00002 0.00022 2.07553 A45 2.05631 -0.00001 -0.00032 0.00048 0.00016 2.05646 A46 2.10772 -0.00002 0.00028 -0.00047 -0.00019 2.10754 A47 2.11911 0.00003 0.00004 0.00000 0.00004 2.11915 A48 2.11141 -0.00006 0.00031 -0.00063 -0.00032 2.11109 A49 2.08720 0.00001 -0.00013 0.00019 0.00006 2.08726 A50 2.08457 0.00005 -0.00018 0.00043 0.00026 2.08483 A51 2.12668 0.00003 -0.00022 0.00053 0.00030 2.12699 A52 2.08398 0.00003 0.00001 0.00008 0.00008 2.08407 A53 2.07252 -0.00006 0.00022 -0.00061 -0.00039 2.07213 A54 2.04114 0.00005 -0.00025 0.00038 0.00013 2.04127 A55 2.13459 -0.00030 -0.00065 0.00062 -0.00003 2.13456 A56 2.10725 0.00025 0.00083 -0.00090 -0.00007 2.10718 A57 2.10403 -0.00012 -0.00030 0.00003 -0.00026 2.10376 A58 2.09610 0.00006 0.00037 -0.00033 0.00004 2.09614 A59 2.08305 0.00006 -0.00008 0.00030 0.00022 2.08327 A60 2.09669 0.00003 0.00010 -0.00004 0.00006 2.09674 A61 2.08900 -0.00007 -0.00014 -0.00009 -0.00022 2.08878 A62 2.09750 0.00004 0.00004 0.00012 0.00017 2.09766 A63 2.08908 0.00010 0.00015 0.00010 0.00026 2.08933 A64 2.09687 -0.00001 -0.00002 0.00005 0.00003 2.09690 A65 2.09724 -0.00009 -0.00014 -0.00015 -0.00028 2.09695 A66 2.10125 -0.00012 -0.00022 -0.00006 -0.00028 2.10097 A67 2.09445 0.00006 0.00012 0.00002 0.00014 2.09459 A68 2.08749 0.00006 0.00010 0.00004 0.00014 2.08763 A69 2.10003 -0.00001 0.00003 -0.00003 0.00000 2.10003 A70 2.07549 0.00015 0.00097 -0.00069 0.00028 2.07577 A71 2.10766 -0.00015 -0.00100 0.00072 -0.00028 2.10738 A72 1.93289 -0.00005 -0.00016 0.00001 -0.00016 1.93273 A73 1.95298 -0.00012 0.00011 -0.00076 -0.00065 1.95233 A74 1.93068 0.00026 0.00078 -0.00001 0.00076 1.93145 A75 1.88366 0.00010 0.00044 -0.00019 0.00025 1.88391 A76 1.89255 -0.00008 -0.00085 0.00108 0.00023 1.89278 A77 1.86860 -0.00012 -0.00036 -0.00007 -0.00042 1.86818 A78 1.94008 0.00000 -0.00026 0.00030 0.00004 1.94012 A79 1.94441 -0.00004 -0.00022 0.00015 -0.00007 1.94434 A80 1.94480 0.00001 0.00000 0.00011 0.00011 1.94491 A81 1.87460 -0.00001 -0.00012 0.00001 -0.00011 1.87449 A82 1.87027 0.00000 0.00012 -0.00018 -0.00006 1.87021 A83 1.88631 0.00004 0.00051 -0.00042 0.00008 1.88639 D1 0.12508 -0.00047 -0.01309 0.00267 -0.01041 0.11467 D2 -3.08997 -0.00050 -0.00877 -0.00523 -0.01398 -3.10395 D3 -3.03499 0.00010 -0.00298 0.01215 0.00916 -3.02583 D4 0.03314 0.00007 0.00134 0.00425 0.00559 0.03873 D5 -0.16539 0.00029 0.01238 -0.00726 0.00511 -0.16028 D6 1.87637 0.00032 0.01129 -0.00491 0.00638 1.88275 D7 -2.39766 0.00028 0.01173 -0.00685 0.00487 -2.39279 D8 2.99434 -0.00027 0.00245 -0.01654 -0.01410 2.98024 D9 -1.24708 -0.00024 0.00136 -0.01419 -0.01283 -1.25991 D10 0.76208 -0.00028 0.00180 -0.01614 -0.01434 0.74774 D11 3.09541 -0.00026 -0.00048 -0.00486 -0.00534 3.09007 D12 -0.02960 0.00043 0.00841 0.00322 0.01164 -0.01796 D13 0.02590 -0.00023 -0.00469 0.00285 -0.00184 0.02406 D14 -3.09910 0.00046 0.00420 0.01093 0.01513 -3.08397 D15 -1.05195 0.00004 -0.00382 0.00731 0.00349 -1.04847 D16 1.04463 0.00008 -0.00244 0.00577 0.00333 1.04796 D17 3.13802 0.00001 -0.00323 0.00633 0.00310 3.14112 D18 2.00824 -0.00002 0.00093 -0.00145 -0.00052 2.00772 D19 -2.17837 0.00002 0.00232 -0.00299 -0.00067 -2.17904 D20 -0.08498 -0.00005 0.00153 -0.00243 -0.00090 -0.08588 D21 -0.08860 -0.00020 0.00044 -0.00827 -0.00784 -0.09644 D22 -3.11869 -0.00035 -0.00656 -0.00332 -0.00989 -3.12858 D23 3.07031 0.00052 0.00967 0.00017 0.00984 3.08014 D24 0.04022 0.00036 0.00267 0.00512 0.00779 0.04801 D25 0.15517 -0.00010 -0.00781 0.00948 0.00166 0.15684 D26 -3.09933 -0.00005 -0.00079 0.00435 0.00355 -3.09578 D27 -1.83319 0.00019 -0.00668 0.01025 0.00356 -1.82963 D28 1.19549 0.00025 0.00034 0.00513 0.00545 1.20094 D29 2.35932 0.00007 -0.00585 0.00750 0.00165 2.36097 D30 -0.89518 0.00013 0.00117 0.00237 0.00354 -0.89165 D31 2.24678 0.00010 0.00385 -0.00999 -0.00615 2.24063 D32 -2.10124 -0.00009 0.00298 -0.00946 -0.00646 -2.10770 D33 0.11891 -0.00002 0.00220 -0.00707 -0.00487 0.11404 D34 -2.15410 0.00019 -0.00170 0.00828 0.00659 -2.14751 D35 2.02507 0.00008 -0.00184 0.00763 0.00580 2.03087 D36 -0.09883 0.00012 -0.00083 0.00669 0.00588 -0.09295 D37 2.03684 0.00018 -0.00274 0.00925 0.00649 2.04333 D38 -0.06717 0.00008 -0.00288 0.00859 0.00570 -0.06147 D39 -2.19107 0.00011 -0.00187 0.00766 0.00578 -2.18529 D40 -0.11712 -0.00002 -0.00166 0.00536 0.00371 -0.11341 D41 -2.22113 -0.00012 -0.00180 0.00471 0.00291 -2.21822 D42 1.93816 -0.00009 -0.00079 0.00378 0.00299 1.94115 D43 1.96045 -0.00003 0.00210 -0.00809 -0.00600 1.95445 D44 -1.19933 0.00012 0.00436 -0.00691 -0.00255 -1.20188 D45 -1.05533 -0.00013 -0.00579 -0.00234 -0.00813 -1.06347 D46 2.06808 0.00002 -0.00353 -0.00116 -0.00469 2.06339 D47 -0.06835 0.00003 -0.00195 0.00599 0.00404 -0.06431 D48 -0.01662 -0.00003 0.00079 -0.00214 -0.00135 -0.01797 D49 3.13080 0.00001 0.00044 -0.00124 -0.00080 3.13001 D50 0.08743 0.00002 0.00060 -0.00223 -0.00163 0.08580 D51 -3.06023 -0.00001 0.00097 -0.00317 -0.00221 -3.06244 D52 2.18208 0.00012 0.00091 -0.00143 -0.00052 2.18156 D53 -0.96558 0.00009 0.00127 -0.00237 -0.00110 -0.96668 D54 -1.96041 -0.00003 -0.00118 0.00025 -0.00093 -1.96134 D55 1.17511 -0.00006 -0.00081 -0.00069 -0.00150 1.17361 D56 3.10973 0.00008 0.00172 0.00063 0.00235 3.11208 D57 -0.03289 0.00002 0.00288 -0.00375 -0.00086 -0.03376 D58 -0.01345 -0.00006 -0.00056 -0.00057 -0.00113 -0.01458 D59 3.12711 -0.00012 0.00060 -0.00494 -0.00434 3.12277 D60 -3.12296 -0.00012 -0.00226 -0.00067 -0.00293 -3.12588 D61 0.04061 -0.00009 0.00048 -0.00522 -0.00473 0.03588 D62 -0.00004 0.00004 0.00006 0.00058 0.00064 0.00059 D63 -3.11966 0.00007 0.00279 -0.00397 -0.00117 -3.12083 D64 0.01695 0.00003 0.00056 0.00003 0.00059 0.01754 D65 -3.11417 0.00001 0.00068 -0.00128 -0.00060 -3.11477 D66 -3.12359 0.00009 -0.00063 0.00449 0.00386 -3.11973 D67 0.02848 0.00007 -0.00051 0.00318 0.00267 0.03115 D68 3.10628 0.00004 -0.00266 0.00680 0.00413 3.11041 D69 -0.03155 0.00003 -0.00283 0.00661 0.00378 -0.02777 D70 -0.02875 0.00008 -0.00306 0.00782 0.00476 -0.02399 D71 3.11660 0.00007 -0.00322 0.00763 0.00441 3.12101 D72 -3.13844 -0.00001 0.00004 -0.00031 -0.00027 -3.13871 D73 -0.00018 0.00000 0.00011 -0.00010 0.00001 -0.00017 D74 -0.00054 0.00000 0.00020 -0.00013 0.00007 -0.00047 D75 3.13772 0.00001 0.00027 0.00008 0.00035 3.13807 D76 3.13793 0.00001 0.00001 0.00032 0.00033 3.13826 D77 -0.00125 -0.00001 -0.00054 0.00047 -0.00007 -0.00131 D78 0.00004 0.00000 -0.00015 0.00014 -0.00001 0.00003 D79 -3.13914 -0.00002 -0.00070 0.00029 -0.00041 -3.13955 D80 -0.00747 0.00002 -0.00008 0.00048 0.00040 -0.00707 D81 3.12993 0.00000 -0.00042 0.00063 0.00021 3.13013 D82 3.12357 0.00004 -0.00020 0.00180 0.00160 3.12517 D83 -0.02221 0.00002 -0.00054 0.00195 0.00141 -0.02081 D84 1.50444 0.00002 0.00042 -0.00068 -0.00025 1.50419 D85 -2.68865 -0.00002 -0.00004 -0.00036 -0.00041 -2.68905 D86 -0.58044 0.00001 0.00045 -0.00072 -0.00027 -0.58071 D87 -1.62630 -0.00001 0.00055 -0.00204 -0.00149 -1.62779 D88 0.46380 -0.00004 0.00009 -0.00173 -0.00165 0.46216 D89 2.57201 -0.00001 0.00058 -0.00209 -0.00151 2.57050 D90 -0.00591 -0.00004 -0.00042 -0.00047 -0.00089 -0.00680 D91 3.13585 -0.00002 -0.00075 0.00121 0.00046 3.13631 D92 3.13987 -0.00002 -0.00008 -0.00061 -0.00070 3.13918 D93 -0.00155 0.00000 -0.00042 0.00107 0.00065 -0.00090 D94 0.00960 0.00001 0.00043 -0.00007 0.00036 0.00996 D95 3.12958 -0.00003 -0.00229 0.00442 0.00214 3.13171 D96 -3.13217 -0.00001 0.00076 -0.00174 -0.00098 -3.13315 D97 -0.01219 -0.00005 -0.00196 0.00275 0.00080 -0.01139 D98 -2.95530 0.00001 -0.00543 0.01133 0.00591 -2.94940 D99 -0.85283 0.00002 -0.00490 0.01057 0.00567 -0.84716 D100 1.22905 -0.00003 -0.00476 0.00998 0.00522 1.23428 D101 0.20908 0.00005 -0.00257 0.00660 0.00403 0.21311 D102 2.31155 0.00006 -0.00205 0.00584 0.00379 2.31535 D103 -1.88974 0.00001 -0.00190 0.00525 0.00335 -1.88640 D104 0.00020 0.00000 -0.00010 0.00003 -0.00007 0.00012 D105 3.14071 0.00001 0.00002 0.00016 0.00018 3.14090 D106 -3.13809 -0.00001 -0.00018 -0.00017 -0.00035 -3.13844 D107 0.00242 0.00000 -0.00005 -0.00004 -0.00009 0.00233 D108 0.00065 0.00000 -0.00004 0.00005 0.00001 0.00066 D109 3.14136 0.00001 0.00014 0.00013 0.00027 -3.14155 D110 -3.13986 -0.00001 -0.00017 -0.00008 -0.00025 -3.14011 D111 0.00085 0.00000 0.00001 0.00001 0.00002 0.00086 D112 -0.00115 0.00000 0.00009 -0.00004 0.00006 -0.00110 D113 3.14023 0.00001 0.00033 -0.00006 0.00026 3.14050 D114 3.14133 -0.00001 -0.00009 -0.00012 -0.00021 3.14111 D115 -0.00047 0.00000 0.00015 -0.00015 0.00000 -0.00047 D116 0.00081 0.00000 0.00001 -0.00006 -0.00005 0.00075 D117 3.13994 0.00002 0.00057 -0.00022 0.00035 3.14029 D118 -3.14058 -0.00001 -0.00023 -0.00003 -0.00026 -3.14085 D119 -0.00145 0.00001 0.00033 -0.00019 0.00014 -0.00131 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.072348 0.001800 NO RMS Displacement 0.014723 0.001200 NO Predicted change in Energy=-4.085368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531432 -2.483273 -0.231309 2 7 0 2.846334 -2.098742 -0.182533 3 6 0 2.981267 -0.699352 -0.026866 4 8 0 4.035994 -0.113649 0.094517 5 6 0 0.699007 -1.182142 -0.261745 6 7 0 1.701934 -0.170333 0.001808 7 8 0 1.092969 -3.613362 -0.246814 8 6 0 3.977054 -3.010779 -0.185880 9 8 0 0.158968 -1.055675 -1.611574 10 7 0 -1.224511 -0.845739 -1.564608 11 6 0 -0.538686 -1.193297 0.640521 12 6 0 1.429703 1.232612 0.132940 13 6 0 0.871764 1.913389 -0.953095 14 6 0 -1.640135 -0.900299 -0.348789 15 6 0 -3.054375 -0.699775 -0.006565 16 6 0 0.553949 3.272413 -0.868135 17 6 0 0.832304 3.934192 0.332130 18 6 0 1.399814 3.256670 1.409151 19 6 0 1.707900 1.893286 1.344771 20 6 0 -3.483891 -0.802269 1.325273 21 6 0 -4.826621 -0.615823 1.653162 22 6 0 -5.756633 -0.325087 0.656236 23 6 0 -5.337370 -0.222004 -0.674139 24 6 0 -4.000461 -0.406400 -1.005966 25 6 0 2.333456 1.188268 2.521681 26 6 0 -0.080256 3.991504 -2.034788 27 1 0 3.930844 -3.680645 0.677138 28 1 0 3.970725 -3.612058 -1.097999 29 1 0 4.882856 -2.406240 -0.140397 30 1 0 -0.473516 -0.444254 1.434469 31 1 0 -0.671504 -2.182250 1.091819 32 1 0 0.692110 1.365263 -1.871152 33 1 0 0.606774 4.993498 0.425900 34 1 0 1.610159 3.796846 2.328452 35 1 0 -2.770761 -1.031105 2.111285 36 1 0 -5.143848 -0.699003 2.688340 37 1 0 -6.802107 -0.179857 0.911371 38 1 0 -6.057898 0.003286 -1.454822 39 1 0 -3.669067 -0.329031 -2.035636 40 1 0 2.287829 1.814031 3.416596 41 1 0 1.828825 0.241711 2.745608 42 1 0 3.382597 0.951942 2.317363 43 1 0 -1.171904 3.883467 -2.020554 44 1 0 0.142826 5.062203 -2.012816 45 1 0 0.271176 3.591002 -2.990125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370843 0.000000 3 C 2.307854 1.414472 0.000000 4 O 3.463252 2.330802 1.212531 0.000000 5 C 1.544927 2.336117 2.344560 3.521943 0.000000 6 N 2.330903 2.249976 1.384693 2.336588 1.448821 7 O 1.212267 2.317865 3.479296 4.585400 2.462977 8 C 2.502278 1.452705 2.521819 2.911264 3.754365 9 O 2.413882 3.217466 3.256323 4.339296 1.459341 10 N 3.471948 4.477938 4.480474 5.564311 2.347454 11 C 2.590273 3.599390 3.616553 4.731961 1.531696 12 C 3.735081 3.633770 2.483017 2.933709 2.553572 13 C 4.504084 4.537608 3.483435 3.901118 3.176495 14 C 3.546610 4.646752 4.636956 5.747501 2.357668 15 C 4.925545 6.066831 6.035676 7.115271 3.792845 16 C 5.872729 5.879999 4.730172 4.951439 4.497979 17 C 6.479977 6.381025 5.120219 5.167698 5.152410 18 C 5.971212 5.771162 4.495914 4.476244 4.794379 19 C 4.655044 4.423231 3.197597 3.318275 3.613450 20 C 5.513818 6.635215 6.605842 7.650989 4.489941 21 C 6.889371 8.027644 7.987026 9.012630 5.875386 22 C 7.652541 8.823855 8.772548 9.811003 6.576665 23 C 7.244990 8.410519 8.357425 9.405452 6.126156 24 C 5.959475 7.100751 7.056131 8.116734 4.820855 25 C 4.658584 4.287219 3.236952 3.238016 4.004713 26 C 6.911788 7.006202 5.950530 6.191101 5.524269 27 H 2.831282 2.101813 3.207090 3.615794 4.191514 28 H 2.824085 2.095820 3.257331 3.696650 4.160282 29 H 3.353542 2.060037 2.557810 2.455266 4.360932 30 H 3.309416 4.046410 3.759801 4.715979 2.190076 31 H 2.587317 3.742477 4.097948 5.237773 2.170404 32 H 4.266706 4.414912 3.592251 4.151216 3.013223 33 H 7.562343 7.462285 6.184801 6.160546 6.214491 34 H 6.782217 6.526188 5.257685 5.115380 5.685916 35 H 5.109345 6.160617 6.145533 7.158282 4.206350 36 H 7.501155 8.604894 8.566787 9.557199 6.563184 37 H 8.721199 9.898038 9.841980 10.869042 7.658165 38 H 8.079473 9.237023 9.178195 10.212776 6.963077 39 H 5.911137 7.001165 6.956956 7.996993 4.791092 40 H 5.687369 5.345601 4.319188 4.219981 5.003159 41 H 4.046729 3.884206 3.146480 3.467875 3.513975 42 H 4.660820 3.980418 2.895383 2.550187 4.290427 43 H 7.144564 7.437162 6.498142 6.897294 5.679270 44 H 7.876307 7.870071 6.722817 6.810804 6.509028 45 H 6.789413 6.847423 5.876448 6.116642 5.514527 6 7 8 9 10 6 N 0.000000 7 O 3.505296 0.000000 8 C 3.644109 2.946993 0.000000 9 O 2.401578 3.045766 4.520268 0.000000 10 N 3.387316 3.842789 5.800394 1.400104 0.000000 11 C 2.544561 3.050635 4.937417 2.361693 2.335325 12 C 1.435117 4.872481 4.959537 3.145529 3.774396 13 C 2.437810 5.576086 5.871872 3.123621 3.518679 14 C 3.438778 3.852397 6.002789 2.203528 1.286054 15 C 4.785693 5.074167 7.403640 3.609472 2.407738 16 C 3.731913 6.934730 7.187602 4.409201 4.539512 17 C 4.208621 7.574212 7.641361 5.397234 5.538577 18 C 3.717020 7.073451 6.961839 5.409324 5.706143 19 C 2.462135 5.764933 5.616209 4.453710 4.956387 20 C 5.389220 5.596548 7.926336 4.686119 3.668529 21 C 6.748887 6.901934 9.307126 5.975623 4.835505 22 C 7.488822 7.651489 10.132461 6.377386 5.073791 23 C 7.071873 7.282387 9.735202 5.637687 4.254126 24 C 5.795572 6.066626 8.431849 4.253136 2.865484 25 C 2.931617 5.679702 5.259686 5.181455 5.787405 26 C 4.964354 7.899828 8.301336 5.070537 4.992925 27 H 4.212648 2.985256 1.093461 5.133783 6.296015 28 H 4.266434 3.001000 1.092492 4.618262 5.904297 29 H 3.890727 3.978908 1.089960 5.128694 6.462466 30 H 2.619186 3.914567 5.387036 3.170528 3.117635 31 H 3.296839 2.636927 4.891633 3.044206 3.024679 32 H 2.624077 5.252225 5.725447 2.492501 2.942097 33 H 5.295695 8.646790 8.706407 6.398775 6.435248 34 H 4.600022 7.861975 7.633336 6.416908 6.689159 35 H 5.019545 5.211246 7.397911 4.737467 3.992172 36 H 7.373038 7.483749 9.838512 6.836398 5.785352 37 H 8.552550 8.686919 11.198589 7.455794 6.138684 38 H 7.897273 8.103969 10.554386 6.308359 4.908618 39 H 5.746653 6.055055 8.311229 3.919399 2.542579 40 H 3.992713 6.656189 6.253808 6.168449 6.650060 41 H 2.777467 4.935348 4.877213 4.843209 5.392900 42 H 3.073422 5.714840 4.724697 5.464325 6.287033 43 H 5.364903 8.029834 8.798205 5.131627 4.751425 44 H 5.819705 8.904323 9.122064 6.131043 6.080648 45 H 5.014616 7.752674 8.073465 4.848154 4.894267 11 12 13 14 15 11 C 0.000000 12 C 3.165001 0.000000 13 C 3.765697 1.397936 0.000000 14 C 1.509228 3.768989 3.819903 0.000000 15 C 2.644045 4.884725 4.810312 1.468810 0.000000 16 C 4.838642 2.435135 1.398275 4.742916 5.435125 17 C 5.316565 2.774003 2.395204 5.472559 6.057609 18 C 4.914344 2.392993 2.768292 5.441693 6.123520 19 C 3.882024 1.407984 2.445346 4.677777 5.588321 20 C 3.048938 5.450304 5.615825 2.492295 1.403133 21 C 4.443569 6.698461 6.757298 3.773915 2.429527 22 C 5.289707 7.371818 7.178883 4.276272 2.807471 23 C 5.069428 6.968541 6.571991 3.772994 2.426105 24 C 3.913312 5.785340 5.396554 2.499392 1.407107 25 C 4.178494 2.554372 3.838803 5.328332 6.243833 26 C 5.852315 3.819752 2.528826 5.404215 5.913304 27 H 5.115168 5.540032 6.580946 6.310203 7.625374 28 H 5.404410 5.607391 6.336807 6.276679 7.682750 29 H 5.610185 5.023964 5.950506 6.697812 8.119702 30 H 1.093466 2.850982 3.615068 2.179217 2.966935 31 H 1.095144 4.122597 4.830902 2.158008 3.013678 32 H 3.790724 2.139632 1.084226 3.590226 4.666606 33 H 6.295600 3.860998 3.385103 6.354965 6.782654 34 H 5.689303 3.380552 3.855021 6.308343 6.886927 35 H 2.677987 5.165478 5.597183 2.710607 2.162291 36 H 5.064129 7.312509 7.501481 4.641194 3.410046 37 H 6.350658 8.388309 8.169835 5.362182 3.893381 38 H 6.023618 7.752188 7.205584 4.642888 3.407770 39 H 4.208094 5.756640 5.178753 2.699697 2.152307 40 H 4.973912 3.443374 4.594487 6.080675 6.824690 41 H 3.477895 2.822626 4.170237 4.786770 5.683881 42 H 4.773920 2.943513 4.233740 5.980551 7.040129 43 H 5.766785 4.293358 3.032697 5.089052 5.348453 44 H 6.829051 4.574504 3.401381 6.442000 6.888216 45 H 6.060279 4.081388 2.706397 5.549914 6.194488 16 17 18 19 20 16 C 0.000000 17 C 1.398595 0.000000 18 C 2.429355 1.393225 0.000000 19 C 2.851411 2.440780 1.399241 0.000000 20 C 6.141517 6.484593 6.350795 5.849880 0.000000 21 C 7.101116 7.380461 7.336500 7.006476 1.394703 22 C 7.422207 7.852426 8.038071 7.817577 2.416747 23 C 6.852462 7.506759 7.863264 7.627993 2.787425 24 C 5.856220 6.632259 6.958005 6.587861 2.420379 25 C 4.359031 3.819383 2.527389 1.507808 6.263797 26 C 1.510095 2.537390 3.819856 4.361357 6.771632 27 H 7.882659 8.228349 7.420802 6.037874 7.980190 28 H 7.689157 8.297038 7.750794 6.433997 8.326972 29 H 7.177474 7.538655 6.826509 5.547251 8.644268 30 H 4.491245 4.700117 4.148113 3.198549 3.033555 31 H 5.924231 6.344244 5.828628 4.726050 3.141396 32 H 2.159248 3.387255 3.852097 3.413620 5.688086 33 H 2.153938 1.087100 2.147619 3.415863 7.150758 34 H 3.407165 2.146910 1.086807 2.144929 6.935962 35 H 6.200880 6.387617 6.022599 5.403519 1.085695 36 H 7.802919 7.920392 7.752624 7.447925 2.150366 37 H 8.318436 8.691672 8.906683 8.769605 3.401362 38 H 7.399184 8.131428 8.625794 8.468615 3.873417 39 H 5.671624 6.636545 7.100518 6.728865 3.399111 40 H 4.846869 4.015914 2.626712 2.152918 6.673186 41 H 4.885653 4.522427 3.325680 2.169024 5.597518 42 H 4.851106 4.397608 3.173019 2.153294 7.156127 43 H 2.163337 3.091043 4.332376 4.855873 6.204512 44 H 2.163947 2.691944 4.068148 4.874924 7.660807 45 H 2.164325 3.386742 4.554034 4.872139 7.212768 21 22 23 24 25 21 C 0.000000 22 C 1.394027 0.000000 23 C 2.415013 1.398680 0.000000 24 C 2.792375 2.419435 1.389761 0.000000 25 C 7.434768 8.439174 8.428742 7.423325 0.000000 26 C 7.573402 7.622062 6.873301 5.980639 5.869032 27 H 9.329467 10.252191 9.984385 8.744091 5.446128 28 H 9.692245 10.416478 9.915279 8.592120 6.231040 29 H 10.034759 10.870351 10.464644 9.146687 5.148454 30 H 4.361970 5.341457 5.305911 4.289114 3.424361 31 H 4.475913 5.431143 5.360175 4.316978 4.736526 32 H 6.841190 7.129604 6.348771 5.089947 4.692795 33 H 7.905216 8.296587 7.984009 7.241254 4.674773 34 H 7.833249 8.605594 8.569414 7.763032 2.713885 35 H 2.146834 3.395741 3.873075 3.408764 5.580956 36 H 1.085884 2.155171 3.401652 3.878253 7.713601 37 H 2.154731 1.085910 2.158951 3.402458 9.376746 38 H 3.399839 2.157581 1.085994 2.145312 9.361174 39 H 3.876779 3.406483 2.156007 1.084449 7.687757 40 H 7.722001 8.769765 8.889500 8.001997 1.092948 41 H 6.798807 7.888340 7.953871 6.962395 1.095794 42 H 8.383932 9.376335 9.293280 8.209699 1.094666 43 H 6.862707 6.774723 6.001569 5.237660 6.339048 44 H 8.388968 8.423204 7.729648 6.934421 6.353573 45 H 8.077440 8.060161 7.166492 6.177621 6.356582 26 27 28 29 30 26 C 0.000000 27 H 9.072229 0.000000 28 H 8.666151 1.776910 0.000000 29 H 8.315787 1.788519 1.789688 0.000000 30 H 5.645028 5.517805 6.016615 5.917796 0.000000 31 H 6.945537 4.857856 5.328222 5.693807 1.782482 32 H 2.742346 6.514935 6.010059 5.897635 3.944638 33 H 2.744264 9.292649 9.364509 8.565144 5.635014 34 H 4.683295 8.001580 8.497334 7.435323 4.809140 35 H 7.046654 7.347677 7.899903 8.095611 2.465727 36 H 8.363537 9.761412 10.290661 10.557045 4.842426 37 H 8.441764 11.291883 11.483531 11.941580 6.355674 38 H 7.209331 10.857789 10.666364 11.279788 6.303461 39 H 5.616635 8.737912 8.368025 9.002339 4.718734 40 H 6.329834 6.355753 7.256456 6.098938 4.080895 41 H 6.368495 4.907335 5.849153 4.966666 2.736862 42 H 6.338099 4.944873 5.730679 4.423657 4.195053 43 H 1.097073 9.514797 9.136773 8.930594 5.581585 44 H 1.093913 9.900623 9.525361 9.041652 6.525697 45 H 1.093881 8.928541 8.315700 8.084272 6.034475 31 32 33 34 35 31 H 0.000000 32 H 4.819076 0.000000 33 H 7.319072 4.295093 0.000000 34 H 6.518039 4.938834 2.461395 0.000000 35 H 2.602177 5.796021 7.109438 6.522939 0.000000 36 H 4.975014 7.688210 8.401955 8.121501 2.464716 37 H 6.451855 8.142058 9.049354 9.412146 4.291406 38 H 6.346274 6.898618 8.535643 9.354323 4.959067 39 H 4.711770 4.681618 7.257499 7.996145 4.300792 40 H 5.489308 5.541479 4.677523 2.361112 5.948779 41 H 3.855160 4.885588 5.427148 3.586198 4.814419 42 H 5.268857 4.995319 5.255189 3.351886 6.468289 43 H 6.835948 3.136593 3.221956 5.163451 6.616755 44 H 7.923636 3.740207 2.483405 4.754030 7.913634 45 H 7.133117 2.526499 3.707944 5.488397 7.526064 36 37 38 39 40 36 H 0.000000 37 H 2.485348 0.000000 38 H 4.300522 2.487218 0.000000 39 H 4.962641 4.303840 2.480785 0.000000 40 H 7.878802 9.637359 9.831616 8.354888 0.000000 41 H 7.036079 8.833750 8.938729 7.308411 1.770056 42 H 8.692727 10.343402 10.210400 8.385431 1.774832 43 H 7.677828 7.536974 6.264886 4.897059 6.768672 44 H 9.123666 9.179443 8.022032 6.602761 6.680582 45 H 8.942684 8.914729 7.435459 5.639435 6.947704 41 42 43 44 45 41 H 0.000000 42 H 1.761257 0.000000 43 H 6.706941 6.939369 0.000000 44 H 6.980139 6.792703 1.765785 0.000000 45 H 6.822218 6.694401 1.762976 1.770887 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 1.525510 -2.486555 -0.234239 2 7 0 2.841332 -2.102939 -0.208528 3 6 0 2.979801 -0.702281 -0.068122 4 8 0 4.036730 -0.116547 0.032123 5 6 0 0.693889 -1.184911 -0.264691 6 7 0 1.701505 -0.171693 -0.025566 7 8 0 1.085856 -3.616287 -0.232571 8 6 0 3.971064 -3.016135 -0.219942 9 8 0 0.134075 -1.070647 -1.607534 10 7 0 -1.248370 -0.858847 -1.542130 11 6 0 -0.530345 -1.186260 0.655820 12 6 0 1.432495 1.232709 0.096290 13 6 0 0.859176 1.903769 -0.987781 14 6 0 -1.646031 -0.901486 -0.319844 15 6 0 -3.054879 -0.696276 0.041315 16 6 0 0.543866 3.263863 -0.911002 17 6 0 0.840519 3.936666 0.278704 18 6 0 1.423276 3.268766 1.353590 19 6 0 1.729159 1.904517 1.297573 20 6 0 -3.464760 -0.785737 1.380262 21 6 0 -4.802331 -0.594814 1.726166 22 6 0 -5.746712 -0.312551 0.740376 23 6 0 -5.347063 -0.222477 -0.596961 24 6 0 -4.015369 -0.411381 -0.946736 25 6 0 2.371408 1.210006 2.471736 26 6 0 -0.106867 3.972551 -2.074915 27 1 0 3.937014 -3.677768 0.649965 28 1 0 3.950720 -3.625999 -1.126137 29 1 0 4.877979 -2.412129 -0.193564 30 1 0 -0.452781 -0.429816 1.441595 31 1 0 -0.657364 -2.170767 1.118370 32 1 0 0.665486 1.347178 -1.897857 33 1 0 0.617345 4.997044 0.365765 34 1 0 1.647665 3.817387 2.264531 35 1 0 -2.740297 -1.007872 2.157787 36 1 0 -5.104300 -0.667880 2.766656 37 1 0 -6.788172 -0.163837 1.009537 38 1 0 -6.078847 -0.003831 -1.369016 39 1 0 -3.699157 -0.344088 -1.981874 40 1 0 2.339570 1.844244 3.361265 41 1 0 1.869296 0.266129 2.712039 42 1 0 3.417204 0.970676 2.254192 43 1 0 -1.198282 3.865782 -2.043539 44 1 0 0.117472 5.043180 -2.066374 45 1 0 0.230051 3.562677 -3.031505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692970 0.1629052 0.1226591 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 2319.6746071481 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) = -1163.53065629 A.U. after 10 cycles Convg = 0.9284D-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 0.000492897 0.000932321 0.000689506 2 7 -0.000229261 0.000091432 -0.000574428 3 6 -0.000463767 -0.000678879 0.000371602 4 8 0.000267580 0.000497933 -0.000031752 5 6 0.000346941 0.000136203 0.000704066 6 7 -0.000256756 -0.000128433 -0.000149689 7 8 -0.000238693 -0.000623714 -0.000368454 8 6 0.000058627 -0.000083741 0.000111048 9 8 -0.000075979 0.000094134 -0.000300061 10 7 0.000090568 0.000148505 -0.000266872 11 6 0.000019231 0.000023157 -0.000027676 12 6 -0.000040117 -0.000052364 -0.000159944 13 6 0.000153763 -0.000123188 0.000110853 14 6 -0.000091995 -0.000043469 0.000190834 15 6 0.000028956 -0.000039382 -0.000021099 16 6 -0.000046125 0.000034587 -0.000193826 17 6 0.000004776 0.000154237 0.000039107 18 6 0.000085060 0.000103400 0.000100511 19 6 -0.000215476 -0.000220988 0.000027742 20 6 0.000217122 -0.000028831 0.000156715 21 6 -0.000054787 -0.000003510 0.000103292 22 6 -0.000084449 0.000000572 0.000066301 23 6 -0.000063264 0.000038019 -0.000193051 24 6 0.000040911 -0.000052582 -0.000076331 25 6 -0.000077828 -0.000117847 0.000019989 26 6 -0.000030473 0.000035486 -0.000058175 27 1 -0.000011514 0.000103008 0.000025839 28 1 0.000100079 0.000080943 -0.000037165 29 1 -0.000032940 -0.000150802 -0.000017614 30 1 -0.000007782 -0.000108142 -0.000044320 31 1 -0.000017266 0.000136659 0.000068065 32 1 -0.000098241 -0.000057068 -0.000099495 33 1 0.000001960 -0.000041940 -0.000004874 34 1 0.000014778 -0.000012306 -0.000012332 35 1 -0.000035018 0.000009852 -0.000024228 36 1 0.000022303 -0.000002713 -0.000027096 37 1 0.000018106 -0.000005135 -0.000017467 38 1 0.000013481 -0.000008027 0.000019712 39 1 -0.000076125 0.000031836 -0.000030287 40 1 0.000058773 -0.000013427 -0.000086433 41 1 0.000091984 0.000043695 -0.000101359 42 1 0.000131955 -0.000056655 0.000077567 43 1 0.000011668 0.000004065 0.000001222 44 1 -0.000024737 -0.000029130 0.000038846 45 1 0.000001076 -0.000017773 0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932321 RMS 0.000199116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000673554 RMS 0.000113867 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= -2.98D-05 DEPred=-4.09D-05 R= 7.31D-01 SS= 1.41D+00 RLast= 5.27D-02 DXNew= 8.3154D-01 1.5800D-01 Trust test= 7.31D-01 RLast= 5.27D-02 DXMaxT set to 4.94D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00430 0.00598 0.00633 0.00719 0.00962 Eigenvalues --- 0.01124 0.01167 0.01240 0.01365 0.01395 Eigenvalues --- 0.01464 0.01519 0.01561 0.01681 0.01757 Eigenvalues --- 0.01800 0.01863 0.02028 0.02064 0.02088 Eigenvalues --- 0.02100 0.02102 0.02121 0.02122 0.02123 Eigenvalues --- 0.02133 0.02136 0.02145 0.02154 0.02169 Eigenvalues --- 0.02399 0.04316 0.04598 0.05414 0.05699 Eigenvalues --- 0.06017 0.07052 0.07116 0.07132 0.07195 Eigenvalues --- 0.07522 0.07810 0.07825 0.09193 0.12325 Eigenvalues --- 0.13163 0.15830 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16091 0.16119 0.21418 0.21998 Eigenvalues --- 0.22006 0.22426 0.23481 0.23501 0.24133 Eigenvalues --- 0.24563 0.24721 0.24840 0.24911 0.24971 Eigenvalues --- 0.24997 0.24999 0.25000 0.25064 0.25442 Eigenvalues --- 0.26906 0.27702 0.28563 0.30687 0.31336 Eigenvalues --- 0.31519 0.34022 0.34224 0.34301 0.34310 Eigenvalues --- 0.34371 0.34398 0.34476 0.34527 0.34538 Eigenvalues --- 0.34574 0.34919 0.35177 0.35209 0.35306 Eigenvalues --- 0.35312 0.35327 0.35357 0.35445 0.35456 Eigenvalues --- 0.35830 0.35918 0.36652 0.37670 0.40134 Eigenvalues --- 0.40957 0.41360 0.41796 0.41821 0.41954 Eigenvalues --- 0.43449 0.45003 0.45193 0.45472 0.45725 Eigenvalues --- 0.45866 0.46101 0.46308 0.46741 0.46945 Eigenvalues --- 0.49459 0.66608 0.95205 0.97482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.31033055D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70463 0.16199 0.09490 0.03848 Iteration 1 RMS(Cart)= 0.00882723 RMS(Int)= 0.00001217 Iteration 2 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59052 -0.00020 -0.00046 0.00030 -0.00016 2.59036 R2 2.91949 -0.00005 -0.00021 0.00022 0.00002 2.91950 R3 2.29085 0.00067 0.00042 -0.00003 0.00039 2.29124 R4 2.67296 -0.00020 -0.00028 0.00004 -0.00024 2.67272 R5 2.74521 0.00012 0.00009 0.00027 0.00037 2.74558 R6 2.29135 0.00047 0.00051 -0.00035 0.00016 2.29151 R7 2.61669 -0.00018 -0.00077 0.00084 0.00006 2.61675 R8 2.73787 -0.00065 -0.00012 -0.00110 -0.00122 2.73666 R9 2.75775 0.00033 -0.00015 0.00096 0.00081 2.75856 R10 2.89449 -0.00003 -0.00016 0.00027 0.00012 2.89460 R11 2.71198 -0.00040 -0.00016 -0.00043 -0.00059 2.71139 R12 2.06634 -0.00004 -0.00012 0.00009 -0.00004 2.06631 R13 2.06451 -0.00001 -0.00009 0.00009 0.00001 2.06452 R14 2.05973 -0.00011 -0.00003 -0.00027 -0.00030 2.05943 R15 2.64581 -0.00004 0.00091 -0.00134 -0.00043 2.64538 R16 2.43029 0.00024 -0.00003 0.00038 0.00035 2.43064 R17 2.85203 0.00008 -0.00007 0.00027 0.00020 2.85223 R18 2.06635 -0.00011 -0.00005 -0.00024 -0.00028 2.06607 R19 2.06952 -0.00009 0.00000 -0.00027 -0.00027 2.06925 R20 2.64172 -0.00007 -0.00027 0.00042 0.00015 2.64187 R21 2.66070 -0.00023 -0.00020 -0.00007 -0.00027 2.66043 R22 2.64236 0.00009 0.00002 0.00019 0.00021 2.64256 R23 2.04889 0.00013 0.00014 0.00002 0.00016 2.04905 R24 2.77565 -0.00004 0.00001 -0.00005 -0.00004 2.77561 R25 2.65154 0.00009 0.00008 0.00006 0.00014 2.65168 R26 2.65905 0.00016 -0.00015 0.00065 0.00050 2.65955 R27 2.64296 0.00023 0.00013 0.00026 0.00038 2.64335 R28 2.85367 0.00003 -0.00003 0.00012 0.00009 2.85376 R29 2.63281 0.00018 0.00005 0.00032 0.00037 2.63318 R30 2.05432 -0.00004 -0.00001 -0.00009 -0.00010 2.05422 R31 2.64418 0.00012 0.00004 0.00020 0.00024 2.64443 R32 2.05377 -0.00001 -0.00001 -0.00003 -0.00004 2.05373 R33 2.84935 0.00008 0.00002 0.00023 0.00025 2.84960 R34 2.63561 0.00009 0.00005 0.00011 0.00016 2.63577 R35 2.05167 -0.00004 -0.00008 0.00003 -0.00005 2.05161 R36 2.63433 0.00011 -0.00002 0.00032 0.00030 2.63463 R37 2.05202 -0.00003 -0.00001 -0.00007 -0.00008 2.05194 R38 2.64312 0.00013 0.00002 0.00026 0.00027 2.64339 R39 2.05207 -0.00002 0.00000 -0.00006 -0.00006 2.05201 R40 2.62627 0.00004 0.00010 -0.00006 0.00004 2.62630 R41 2.05223 -0.00002 -0.00004 0.00001 -0.00003 2.05220 R42 2.04931 0.00001 0.00000 0.00001 0.00002 2.04933 R43 2.06537 -0.00008 -0.00003 -0.00017 -0.00020 2.06517 R44 2.07075 -0.00010 -0.00001 -0.00027 -0.00028 2.07047 R45 2.06862 0.00012 0.00011 0.00011 0.00022 2.06884 R46 2.07317 -0.00001 0.00000 -0.00004 -0.00004 2.07313 R47 2.06720 -0.00003 -0.00004 -0.00003 -0.00006 2.06713 R48 2.06714 0.00001 -0.00003 0.00007 0.00004 2.06717 A1 1.85593 0.00009 0.00014 0.00021 0.00038 1.85630 A2 2.22544 -0.00003 0.00017 -0.00050 -0.00034 2.22510 A3 2.20182 -0.00006 -0.00035 0.00029 -0.00006 2.20176 A4 1.95297 -0.00017 0.00013 -0.00100 -0.00086 1.95210 A5 2.17779 0.00006 -0.00017 0.00044 0.00027 2.17806 A6 2.14973 0.00011 0.00021 0.00007 0.00028 2.15001 A7 2.17960 0.00033 0.00016 0.00078 0.00094 2.18055 A8 1.86724 0.00002 -0.00002 0.00039 0.00038 1.86762 A9 2.23579 -0.00035 -0.00010 -0.00117 -0.00126 2.23453 A10 1.78400 -0.00009 -0.00007 -0.00018 -0.00024 1.78376 A11 1.86565 -0.00003 0.00041 -0.00140 -0.00099 1.86466 A12 2.00165 0.00013 0.00071 0.00026 0.00096 2.00262 A13 1.94325 -0.00012 -0.00078 0.00013 -0.00066 1.94259 A14 2.04575 0.00009 -0.00019 0.00092 0.00073 2.04647 A15 1.81983 0.00000 -0.00006 0.00005 0.00000 1.81983 A16 1.94872 0.00015 0.00039 -0.00032 0.00009 1.94881 A17 2.15392 -0.00018 0.00006 -0.00081 -0.00075 2.15317 A18 2.17490 0.00002 -0.00026 0.00076 0.00051 2.17540 A19 1.92826 -0.00011 -0.00040 0.00025 -0.00014 1.92811 A20 1.92085 0.00006 -0.00005 0.00032 0.00028 1.92113 A21 1.87395 0.00014 -0.00018 0.00110 0.00092 1.87487 A22 1.89815 0.00008 0.00070 -0.00045 0.00025 1.89840 A23 1.91980 -0.00005 -0.00001 -0.00053 -0.00054 1.91927 A24 1.92294 -0.00012 -0.00009 -0.00068 -0.00077 1.92217 A25 1.92584 0.00002 0.00000 0.00004 0.00004 1.92588 A26 1.92271 -0.00008 -0.00051 0.00075 0.00024 1.92295 A27 1.77438 -0.00001 0.00000 0.00019 0.00019 1.77456 A28 1.95472 0.00003 -0.00013 0.00038 0.00025 1.95497 A29 1.92551 0.00003 0.00070 -0.00066 0.00004 1.92555 A30 1.96759 0.00000 -0.00009 0.00019 0.00011 1.96770 A31 1.93578 0.00001 0.00022 -0.00033 -0.00011 1.93567 A32 1.90351 -0.00006 -0.00062 0.00018 -0.00043 1.90308 A33 2.07235 0.00016 -0.00066 0.00189 0.00123 2.07359 A34 2.09426 -0.00038 0.00027 -0.00182 -0.00156 2.09270 A35 2.11648 0.00022 0.00038 -0.00003 0.00035 2.11683 A36 2.11394 -0.00007 -0.00012 -0.00006 -0.00018 2.11376 A37 2.06890 0.00006 -0.00011 0.00056 0.00045 2.06934 A38 2.10034 0.00000 0.00023 -0.00050 -0.00027 2.10008 A39 1.97369 0.00007 0.00028 -0.00034 -0.00006 1.97363 A40 2.12427 0.00002 -0.00006 0.00030 0.00023 2.12451 A41 2.18520 -0.00009 -0.00022 0.00004 -0.00018 2.18502 A42 2.10125 -0.00013 -0.00004 -0.00050 -0.00054 2.10071 A43 2.10640 0.00007 0.00001 0.00030 0.00031 2.10672 A44 2.07553 0.00006 0.00003 0.00019 0.00023 2.07576 A45 2.05646 -0.00006 -0.00017 0.00012 -0.00005 2.05642 A46 2.10754 0.00002 0.00016 -0.00022 -0.00005 2.10749 A47 2.11915 0.00004 0.00000 0.00010 0.00010 2.11925 A48 2.11109 0.00001 0.00021 -0.00020 0.00001 2.11110 A49 2.08726 -0.00001 -0.00007 0.00001 -0.00005 2.08721 A50 2.08483 0.00000 -0.00014 0.00018 0.00004 2.08487 A51 2.12699 -0.00008 -0.00016 0.00007 -0.00009 2.12690 A52 2.08407 0.00005 -0.00003 0.00021 0.00018 2.08425 A53 2.07213 0.00003 0.00019 -0.00028 -0.00009 2.07204 A54 2.04127 -0.00002 -0.00014 0.00008 -0.00006 2.04120 A55 2.13456 -0.00023 -0.00020 -0.00041 -0.00061 2.13395 A56 2.10718 0.00025 0.00031 0.00031 0.00062 2.10780 A57 2.10376 -0.00006 -0.00004 -0.00019 -0.00023 2.10353 A58 2.09614 0.00004 0.00014 -0.00003 0.00011 2.09626 A59 2.08327 0.00002 -0.00009 0.00022 0.00012 2.08340 A60 2.09674 0.00001 0.00002 0.00002 0.00004 2.09679 A61 2.08878 -0.00002 0.00001 -0.00014 -0.00013 2.08865 A62 2.09766 0.00001 -0.00003 0.00012 0.00009 2.09775 A63 2.08933 0.00003 -0.00001 0.00019 0.00018 2.08951 A64 2.09690 0.00000 -0.00001 0.00003 0.00002 2.09692 A65 2.09695 -0.00003 0.00003 -0.00022 -0.00019 2.09676 A66 2.10097 -0.00003 -0.00001 -0.00016 -0.00017 2.10080 A67 2.09459 0.00001 0.00001 0.00006 0.00007 2.09466 A68 2.08763 0.00002 0.00000 0.00010 0.00010 2.08773 A69 2.10003 -0.00001 0.00001 -0.00005 -0.00004 2.09999 A70 2.07577 0.00010 0.00031 0.00010 0.00040 2.07617 A71 2.10738 -0.00008 -0.00032 -0.00005 -0.00036 2.10702 A72 1.93273 -0.00002 -0.00003 -0.00004 -0.00006 1.93267 A73 1.95233 -0.00005 0.00023 -0.00064 -0.00041 1.95192 A74 1.93145 0.00014 0.00009 0.00062 0.00071 1.93215 A75 1.88391 0.00007 0.00010 0.00041 0.00051 1.88442 A76 1.89278 -0.00008 -0.00039 0.00015 -0.00025 1.89253 A77 1.86818 -0.00007 -0.00001 -0.00049 -0.00051 1.86767 A78 1.94012 0.00000 -0.00011 0.00014 0.00002 1.94014 A79 1.94434 -0.00003 -0.00007 -0.00008 -0.00014 1.94420 A80 1.94491 -0.00001 -0.00003 0.00007 0.00004 1.94495 A81 1.87449 0.00000 -0.00002 -0.00008 -0.00010 1.87440 A82 1.87021 0.00000 0.00006 -0.00007 0.00000 1.87020 A83 1.88639 0.00003 0.00018 0.00001 0.00019 1.88658 D1 0.11467 0.00004 -0.00173 0.00481 0.00308 0.11775 D2 -3.10395 0.00000 0.00098 -0.00219 -0.00121 -3.10516 D3 -3.02583 -0.00015 -0.00417 -0.00067 -0.00484 -3.03067 D4 0.03873 -0.00020 -0.00146 -0.00767 -0.00912 0.02961 D5 -0.16028 0.00002 0.00311 -0.00506 -0.00195 -0.16223 D6 1.88275 -0.00017 0.00236 -0.00555 -0.00319 1.87956 D7 -2.39279 -0.00011 0.00296 -0.00626 -0.00330 -2.39609 D8 2.98024 0.00021 0.00550 0.00033 0.00583 2.98607 D9 -1.25991 0.00002 0.00476 -0.00017 0.00459 -1.25532 D10 0.74774 0.00008 0.00535 -0.00088 0.00447 0.75221 D11 3.09007 0.00003 0.00162 -0.00264 -0.00101 3.08905 D12 -0.01796 -0.00011 -0.00043 -0.00263 -0.00306 -0.02102 D13 0.02406 0.00008 -0.00102 0.00421 0.00319 0.02725 D14 -3.08397 -0.00006 -0.00307 0.00422 0.00115 -3.08282 D15 -1.04847 0.00001 -0.00249 0.00620 0.00371 -1.04476 D16 1.04796 0.00007 -0.00190 0.00601 0.00411 1.05207 D17 3.14112 0.00005 -0.00214 0.00602 0.00388 -3.13818 D18 2.00772 -0.00005 0.00051 -0.00160 -0.00109 2.00663 D19 -2.17904 0.00001 0.00110 -0.00179 -0.00070 -2.17974 D20 -0.08588 -0.00001 0.00086 -0.00178 -0.00092 -0.08680 D21 -0.09644 0.00012 0.00261 -0.00095 0.00166 -0.09478 D22 -3.12858 0.00013 0.00054 0.00259 0.00312 -3.12546 D23 3.08014 -0.00005 0.00046 -0.00099 -0.00052 3.07962 D24 0.04801 -0.00003 -0.00161 0.00254 0.00094 0.04894 D25 0.15684 -0.00010 -0.00349 0.00357 0.00008 0.15692 D26 -3.09578 -0.00013 -0.00136 -0.00013 -0.00149 -3.09727 D27 -1.82963 0.00003 -0.00361 0.00522 0.00162 -1.82801 D28 1.20094 0.00000 -0.00148 0.00152 0.00004 1.20098 D29 2.36097 0.00006 -0.00275 0.00437 0.00161 2.36258 D30 -0.89165 0.00003 -0.00063 0.00066 0.00004 -0.89161 D31 2.24063 0.00011 0.00322 -0.00519 -0.00197 2.23866 D32 -2.10770 -0.00006 0.00298 -0.00608 -0.00309 -2.11079 D33 0.11404 -0.00002 0.00223 -0.00483 -0.00260 0.11145 D34 -2.14751 0.00001 -0.00254 0.00621 0.00367 -2.14384 D35 2.03087 0.00000 -0.00238 0.00568 0.00331 2.03418 D36 -0.09295 0.00003 -0.00199 0.00565 0.00366 -0.08928 D37 2.04333 -0.00005 -0.00289 0.00547 0.00258 2.04591 D38 -0.06147 -0.00007 -0.00272 0.00495 0.00222 -0.05925 D39 -2.18529 -0.00004 -0.00234 0.00492 0.00257 -2.18272 D40 -0.11341 0.00004 -0.00171 0.00467 0.00296 -0.11045 D41 -2.21822 0.00003 -0.00154 0.00415 0.00261 -2.21561 D42 1.94115 0.00006 -0.00116 0.00412 0.00296 1.94411 D43 1.95445 0.00009 0.00208 0.00135 0.00343 1.95789 D44 -1.20188 0.00013 0.00190 0.00386 0.00576 -1.19612 D45 -1.06347 0.00011 -0.00030 0.00543 0.00513 -1.05834 D46 2.06339 0.00015 -0.00048 0.00794 0.00745 2.07084 D47 -0.06431 0.00000 -0.00188 0.00288 0.00100 -0.06331 D48 -0.01797 0.00003 0.00066 0.00050 0.00116 -0.01681 D49 3.13001 0.00003 0.00037 0.00081 0.00119 3.13119 D50 0.08580 -0.00004 0.00072 -0.00338 -0.00265 0.08315 D51 -3.06244 -0.00003 0.00102 -0.00370 -0.00268 -3.06511 D52 2.18156 -0.00001 0.00053 -0.00272 -0.00219 2.17937 D53 -0.96668 0.00000 0.00082 -0.00304 -0.00222 -0.96889 D54 -1.96134 -0.00007 -0.00017 -0.00258 -0.00276 -1.96410 D55 1.17361 -0.00006 0.00012 -0.00290 -0.00278 1.17083 D56 3.11208 0.00002 -0.00002 0.00163 0.00162 3.11370 D57 -0.03376 0.00006 0.00129 0.00057 0.00186 -0.03190 D58 -0.01458 -0.00002 0.00017 -0.00090 -0.00073 -0.01531 D59 3.12277 0.00003 0.00148 -0.00196 -0.00048 3.12228 D60 -3.12588 -0.00004 -0.00001 -0.00264 -0.00264 -3.12853 D61 0.03588 0.00003 0.00139 -0.00132 0.00007 0.03595 D62 0.00059 0.00000 -0.00021 -0.00005 -0.00025 0.00034 D63 -3.12083 0.00007 0.00119 0.00127 0.00246 -3.11837 D64 0.01754 0.00002 0.00001 0.00094 0.00095 0.01849 D65 -3.11477 0.00003 0.00039 0.00038 0.00078 -3.11399 D66 -3.11973 -0.00002 -0.00132 0.00202 0.00070 -3.11903 D67 0.03115 -0.00002 -0.00094 0.00147 0.00053 0.03168 D68 3.11041 0.00004 -0.00223 0.00591 0.00368 3.11409 D69 -0.02777 0.00004 -0.00220 0.00594 0.00373 -0.02403 D70 -0.02399 0.00003 -0.00255 0.00626 0.00371 -0.02029 D71 3.12101 0.00003 -0.00252 0.00628 0.00376 3.12477 D72 -3.13871 0.00000 0.00009 0.00001 0.00010 -3.13861 D73 -0.00017 0.00000 0.00004 0.00010 0.00014 -0.00003 D74 -0.00047 0.00000 0.00006 -0.00002 0.00004 -0.00043 D75 3.13807 0.00000 0.00001 0.00008 0.00009 3.13816 D76 3.13826 0.00000 -0.00009 0.00002 -0.00007 3.13819 D77 -0.00131 -0.00001 -0.00019 -0.00015 -0.00034 -0.00165 D78 0.00003 0.00000 -0.00006 0.00004 -0.00001 0.00002 D79 -3.13955 -0.00001 -0.00016 -0.00012 -0.00029 -3.13983 D80 -0.00707 -0.00001 -0.00016 -0.00006 -0.00022 -0.00729 D81 3.13013 -0.00001 -0.00020 -0.00013 -0.00033 3.12980 D82 3.12517 -0.00002 -0.00054 0.00050 -0.00005 3.12513 D83 -0.02081 -0.00002 -0.00058 0.00042 -0.00016 -0.02097 D84 1.50419 0.00000 0.00024 -0.00120 -0.00095 1.50324 D85 -2.68905 -0.00002 0.00010 -0.00126 -0.00115 -2.69020 D86 -0.58071 -0.00001 0.00026 -0.00125 -0.00099 -0.58170 D87 -1.62779 0.00000 0.00064 -0.00177 -0.00113 -1.62891 D88 0.46216 -0.00002 0.00050 -0.00183 -0.00133 0.46083 D89 2.57050 0.00000 0.00066 -0.00182 -0.00116 2.56933 D90 -0.00680 -0.00001 0.00012 -0.00089 -0.00077 -0.00757 D91 3.13631 -0.00002 -0.00035 -0.00037 -0.00072 3.13560 D92 3.13918 -0.00001 0.00016 -0.00082 -0.00066 3.13852 D93 -0.00090 -0.00002 -0.00031 -0.00030 -0.00060 -0.00150 D94 0.00996 0.00001 0.00006 0.00093 0.00099 0.01095 D95 3.13171 -0.00006 -0.00132 -0.00037 -0.00169 3.13002 D96 -3.13315 0.00003 0.00053 0.00041 0.00094 -3.13221 D97 -0.01139 -0.00005 -0.00085 -0.00089 -0.00175 -0.01314 D98 -2.94940 -0.00004 -0.00363 0.00563 0.00199 -2.94740 D99 -0.84716 0.00000 -0.00337 0.00569 0.00231 -0.84485 D100 1.23428 -0.00003 -0.00318 0.00506 0.00188 1.23615 D101 0.21311 0.00003 -0.00218 0.00699 0.00481 0.21793 D102 2.31535 0.00008 -0.00192 0.00705 0.00513 2.32048 D103 -1.88640 0.00005 -0.00173 0.00643 0.00470 -1.88170 D104 0.00012 0.00000 -0.00002 0.00002 0.00000 0.00012 D105 3.14090 0.00000 -0.00004 0.00006 0.00002 3.14092 D106 -3.13844 0.00000 0.00002 -0.00007 -0.00005 -3.13849 D107 0.00233 0.00000 0.00001 -0.00003 -0.00002 0.00231 D108 0.00066 0.00000 -0.00002 -0.00005 -0.00007 0.00059 D109 -3.14155 0.00000 -0.00002 0.00006 0.00004 -3.14151 D110 -3.14011 0.00000 0.00000 -0.00010 -0.00009 -3.14020 D111 0.00086 0.00000 0.00000 0.00002 0.00002 0.00088 D112 -0.00110 0.00000 0.00002 0.00008 0.00010 -0.00100 D113 3.14050 0.00000 0.00005 0.00007 0.00013 3.14062 D114 3.14111 0.00000 0.00002 -0.00004 -0.00001 3.14110 D115 -0.00047 0.00000 0.00006 -0.00004 0.00001 -0.00046 D116 0.00075 0.00000 0.00002 -0.00007 -0.00006 0.00070 D117 3.14029 0.00001 0.00012 0.00010 0.00022 3.14051 D118 -3.14085 0.00000 -0.00002 -0.00007 -0.00008 -3.14093 D119 -0.00131 0.00001 0.00009 0.00010 0.00019 -0.00111 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.042894 0.001800 NO RMS Displacement 0.008824 0.001200 NO Predicted change in Energy=-9.570382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527770 -2.481204 -0.227365 2 7 0 2.843118 -2.098191 -0.181084 3 6 0 2.978701 -0.699255 -0.023084 4 8 0 4.033291 -0.113076 0.098015 5 6 0 0.696330 -1.179435 -0.257855 6 7 0 1.699810 -0.169084 0.005648 7 8 0 1.088524 -3.611117 -0.248588 8 6 0 3.973124 -3.011426 -0.183818 9 8 0 0.158356 -1.052877 -1.608963 10 7 0 -1.225263 -0.844884 -1.564399 11 6 0 -0.542821 -1.188958 0.642532 12 6 0 1.429984 1.234155 0.135172 13 6 0 0.868567 1.915100 -0.949069 14 6 0 -1.643189 -0.899472 -0.349176 15 6 0 -3.058499 -0.702235 -0.009558 16 6 0 0.555288 3.275294 -0.864199 17 6 0 0.842885 3.938025 0.333595 18 6 0 1.414679 3.260185 1.408398 19 6 0 1.717195 1.895404 1.344416 20 6 0 -3.488626 -0.800548 1.322476 21 6 0 -4.832390 -0.617378 1.648328 22 6 0 -5.762620 -0.334173 0.649219 23 6 0 -5.342696 -0.235217 -0.681412 24 6 0 -4.004839 -0.416389 -1.011269 25 6 0 2.349528 1.189619 2.517408 26 6 0 -0.083594 3.994583 -2.028240 27 1 0 3.925204 -3.681749 0.678728 28 1 0 3.967692 -3.611946 -1.096448 29 1 0 4.879869 -2.408709 -0.136782 30 1 0 -0.479514 -0.438094 1.434702 31 1 0 -0.675682 -2.176605 1.096320 32 1 0 0.682254 1.366524 -1.865629 33 1 0 0.621369 4.998153 0.427038 34 1 0 1.632857 3.801008 2.325466 35 1 0 -2.775357 -1.023445 2.110026 36 1 0 -5.150149 -0.697199 2.683561 37 1 0 -6.808792 -0.191474 0.902779 38 1 0 -6.063357 -0.015706 -1.463594 39 1 0 -3.673116 -0.341956 -2.041060 40 1 0 2.309226 1.814939 3.412761 41 1 0 1.846006 0.243094 2.743236 42 1 0 3.397556 0.952733 2.307480 43 1 0 -1.175368 3.889022 -2.008045 44 1 0 0.141904 5.064782 -2.008380 45 1 0 0.261811 3.592318 -2.985056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370760 0.000000 3 C 2.307005 1.414344 0.000000 4 O 3.462881 2.331328 1.212614 0.000000 5 C 1.544935 2.336387 2.344122 3.521232 0.000000 6 N 2.330192 2.250217 1.384727 2.335980 1.448177 7 O 1.212473 2.317780 3.478874 4.585639 2.463124 8 C 2.502556 1.452900 2.522071 2.912642 3.754870 9 O 2.413343 3.215504 3.254905 4.337294 1.459769 10 N 3.470503 4.476166 4.479975 5.563412 2.347659 11 C 2.591132 3.601338 3.617178 4.732317 1.531758 12 C 3.734286 3.633387 2.482267 2.931488 2.553064 13 C 4.503654 4.538189 3.484963 3.901969 3.175467 14 C 3.545658 4.646734 4.637703 5.748115 2.357980 15 C 4.924026 6.066894 6.037216 7.117034 3.793166 16 C 5.872696 5.880065 4.730481 4.950092 4.498018 17 C 6.479988 6.379791 5.117940 5.161939 5.153610 18 C 5.970934 5.768802 4.491377 4.466891 4.796107 19 C 4.654146 4.420821 3.192759 3.309352 3.614426 20 C 5.512789 6.635930 6.606596 7.651873 4.489416 21 C 6.887939 8.028261 7.988333 9.014327 5.875047 22 C 7.650354 8.823825 8.774735 9.813897 6.576875 23 C 7.242507 8.410027 8.360286 9.409121 6.127053 24 C 5.957158 7.100154 7.058779 8.119978 4.821915 25 C 4.656608 4.281960 3.227662 3.222659 4.005941 26 C 6.911979 7.007105 5.952345 6.192136 5.523858 27 H 2.830195 2.101867 3.206817 3.617228 4.190989 28 H 2.826146 2.096189 3.257910 3.697720 4.161989 29 H 3.354107 2.060762 2.559218 2.457998 4.362084 30 H 3.311488 4.050503 3.761994 4.717815 2.190192 31 H 2.588459 3.744311 4.097578 5.237289 2.170381 32 H 4.266594 4.417157 3.596678 4.156268 3.011154 33 H 7.562446 7.460837 6.182240 6.154196 6.215890 34 H 6.781901 6.522889 5.251605 5.103300 5.688185 35 H 5.109340 6.162104 6.145278 7.157838 4.205211 36 H 7.500050 8.605887 8.567621 9.558337 6.562453 37 H 8.718850 9.897964 9.844292 10.872191 7.658328 38 H 8.076642 9.236172 9.181564 10.217162 6.964297 39 H 5.908899 7.000370 6.960357 8.001046 4.793042 40 H 5.684895 5.339789 4.309803 4.204424 5.004111 41 H 4.043209 3.876531 3.134253 3.450836 3.514525 42 H 4.659771 3.975990 2.887219 2.534136 4.292285 43 H 7.145457 7.438598 6.499896 6.898000 5.679408 44 H 7.876201 7.870435 6.724057 6.811021 6.508608 45 H 6.789343 6.848890 5.879828 6.120403 5.513262 6 7 8 9 10 6 N 0.000000 7 O 3.505125 0.000000 8 C 3.644552 2.946989 0.000000 9 O 2.400862 3.043094 4.518783 0.000000 10 N 3.387891 3.838882 5.798546 1.399875 0.000000 11 C 2.544634 3.053234 4.939433 2.362075 2.335520 12 C 1.434804 4.872426 4.959261 3.144767 3.776411 13 C 2.438498 5.574776 5.873205 3.122298 3.518560 14 C 3.440205 3.850376 6.002555 2.203670 1.286238 15 C 4.788109 5.071147 7.403137 3.609599 2.408035 16 C 3.732333 6.934406 7.188002 4.409682 4.542742 17 C 4.208351 7.575542 7.639436 5.399187 5.545794 18 C 3.716032 7.075788 6.958009 5.411591 5.714753 19 C 2.460633 5.766686 5.612637 4.454749 4.962705 20 C 5.390052 5.596235 7.926829 4.685882 3.668627 21 C 6.750482 6.900578 9.307271 5.975546 4.835777 22 C 7.491949 7.647391 10.131453 6.377608 5.074302 23 C 7.076251 7.276306 9.733418 5.638306 4.254952 24 C 5.799854 6.060554 8.430112 4.253770 2.866288 25 C 2.928676 5.682247 5.251805 5.182370 5.794780 26 C 4.965213 7.898588 8.303192 5.070619 4.993895 27 H 4.212390 2.985241 1.093442 5.131631 6.293388 28 H 4.267458 3.001412 1.092496 4.617633 5.902744 29 H 3.892169 3.979018 1.089802 5.128185 6.461910 30 H 2.619927 3.919220 5.391440 3.169974 3.117086 31 H 3.295857 2.641784 4.893575 3.045807 3.025714 32 H 2.625870 5.249456 5.729290 2.488745 2.935930 33 H 5.295370 8.648366 8.704066 6.401144 6.443365 34 H 4.598660 7.865218 7.627753 6.419820 6.699568 35 H 5.018512 5.214277 7.399715 4.736921 3.992001 36 H 7.373741 7.483946 9.839289 6.836117 5.785473 37 H 8.555796 8.682580 11.197433 7.456005 6.139194 38 H 7.902465 8.096457 10.551924 6.309245 4.909669 39 H 5.752151 6.047610 8.309055 3.920753 2.544038 40 H 3.989505 6.658654 6.244816 6.169953 6.658783 41 H 2.772301 4.937583 4.866639 4.844516 5.401120 42 H 3.072336 5.717853 4.717245 5.463828 6.292323 43 H 5.365616 8.029507 8.800622 5.134243 4.754911 44 H 5.820372 8.903044 9.123180 6.130706 6.081975 45 H 5.016004 7.749915 8.076522 4.845841 4.890646 11 12 13 14 15 11 C 0.000000 12 C 3.165573 0.000000 13 C 3.763029 1.398017 0.000000 14 C 1.509336 3.772446 3.819765 0.000000 15 C 2.644003 4.890504 4.811961 1.468790 0.000000 16 C 4.837937 2.435177 1.398383 4.746285 5.441563 17 C 5.319923 2.773981 2.395436 5.481616 6.072114 18 C 4.920694 2.392934 2.768599 5.453656 6.141717 19 C 3.887622 1.407840 2.445533 4.687405 5.602520 20 C 3.048107 5.453662 5.614249 2.491956 1.403207 21 C 4.442829 6.703368 6.757280 3.773672 2.429501 22 C 5.289329 7.379529 7.182367 4.276221 2.807441 23 C 5.069639 6.978184 6.578396 3.773323 2.426324 24 C 3.913756 5.794474 5.402758 2.499826 1.407371 25 C 4.187896 2.553937 3.838753 5.340729 6.261902 26 C 5.849188 3.819846 2.528926 5.404013 5.914832 27 H 5.116500 5.539647 6.581601 6.309093 7.623867 28 H 5.407370 5.607276 6.338338 6.276776 7.682129 29 H 5.612548 5.024552 5.953627 6.698746 8.120710 30 H 1.093315 2.851557 3.610707 2.179273 2.967629 31 H 1.094999 4.122005 4.828082 2.157916 3.012400 32 H 3.784465 2.140053 1.084311 3.583581 4.660257 33 H 6.299375 3.860923 3.385261 6.364960 6.799005 34 H 5.697860 3.380426 3.855304 6.323029 6.909440 35 H 2.676780 5.165433 5.592074 2.710138 2.162402 36 H 5.063111 7.315911 7.499669 4.640816 3.409972 37 H 6.350204 8.396372 8.173667 5.362099 3.893319 38 H 6.024002 7.763270 7.214174 4.643366 3.408037 39 H 4.209254 5.767299 5.187835 2.700722 2.152802 40 H 4.983146 3.442814 4.594680 6.094406 6.845502 41 H 3.488585 2.820864 4.169425 4.800307 5.703129 42 H 4.783876 2.944395 4.234035 5.991460 7.056078 43 H 5.762947 4.292965 3.032403 5.089241 5.349745 44 H 6.826818 4.574677 3.401570 6.442968 6.891760 45 H 6.055363 4.081836 2.706743 5.545545 6.190415 16 17 18 19 20 16 C 0.000000 17 C 1.398798 0.000000 18 C 2.429708 1.393419 0.000000 19 C 2.851686 2.441000 1.399370 0.000000 20 C 6.143881 6.495687 6.367051 5.862526 0.000000 21 C 7.105826 7.395199 7.356557 7.021645 1.394787 22 C 7.432002 7.872991 8.062840 7.835939 2.416987 23 C 6.866099 7.530445 7.889693 7.647587 2.787963 24 C 5.868979 6.653571 6.981630 6.605703 2.420830 25 C 4.359428 3.820046 2.528060 1.507941 6.282728 26 C 1.510144 2.537681 3.820293 4.361674 6.768664 27 H 7.882729 8.226832 7.417924 6.035154 7.980014 28 H 7.689767 8.295270 7.747148 6.430665 8.327775 29 H 7.179069 7.536546 6.821398 5.542729 8.645654 30 H 4.488320 4.702297 4.155229 3.206071 3.032940 31 H 5.923017 6.346377 5.833154 4.729553 3.139640 32 H 2.159256 3.387478 3.852486 3.413973 5.679477 33 H 2.154044 1.087047 2.147776 3.416061 7.163714 34 H 3.407565 2.147179 1.086787 2.144971 6.957722 35 H 6.198256 6.392462 6.033089 5.411918 1.085667 36 H 7.805082 7.932471 7.770707 7.461589 2.150323 37 H 8.328887 8.713489 8.932808 8.788774 3.401560 38 H 7.415956 8.158312 8.654526 8.489655 3.873938 39 H 5.687609 6.659692 7.124594 6.747050 3.399664 40 H 4.847817 4.017327 2.628007 2.152911 6.695159 41 H 4.886080 4.523841 3.327262 2.168736 5.618367 42 H 4.851014 4.397106 3.172457 2.154004 7.173823 43 H 2.163380 3.091767 4.333112 4.855968 6.199645 44 H 2.163863 2.691803 4.068279 4.875217 7.660121 45 H 2.164409 3.386829 4.554323 4.872576 7.205407 21 22 23 24 25 21 C 0.000000 22 C 1.394185 0.000000 23 C 2.415398 1.398823 0.000000 24 C 2.792614 2.419457 1.389780 0.000000 25 C 7.456573 8.462802 8.451799 7.443709 0.000000 26 C 7.572212 7.626156 6.882101 5.988912 5.869482 27 H 9.328770 10.249930 9.981109 8.740953 5.440011 28 H 9.692402 10.414898 9.912511 8.589534 6.223619 29 H 10.036108 10.871250 10.465253 9.147246 5.137637 30 H 4.361801 5.342190 5.307507 4.290823 3.438776 31 H 4.473715 5.428756 5.358203 4.315505 4.743717 32 H 6.833379 7.124130 6.345705 5.086999 4.692773 33 H 7.922703 8.320960 8.011672 7.265521 4.675587 34 H 7.860030 8.637280 8.601789 7.791268 2.714740 35 H 2.146961 3.395997 3.873585 3.409198 5.597147 36 H 1.085840 2.155332 3.401991 3.878447 7.735169 37 H 2.154855 1.085878 2.158937 3.402398 9.401556 38 H 3.400198 2.157740 1.085977 2.145376 9.384978 39 H 3.877029 3.406418 2.155813 1.084458 7.706983 40 H 7.748037 8.798326 8.917247 8.026100 1.092843 41 H 6.822038 7.912605 7.977119 6.983094 1.095647 42 H 8.404269 9.397594 9.313254 8.227031 1.094782 43 H 6.859338 6.777855 6.011317 5.247479 6.339668 44 H 8.390594 8.430596 7.741555 6.944994 6.353995 45 H 8.070978 8.057237 7.167099 6.178177 6.356779 26 27 28 29 30 26 C 0.000000 27 H 9.073268 0.000000 28 H 8.668357 1.777056 0.000000 29 H 8.319598 1.788036 1.789079 0.000000 30 H 5.638913 5.522168 6.021436 5.922489 0.000000 31 H 6.942406 4.858806 5.331918 5.695486 1.781967 32 H 2.742199 6.517327 6.014225 5.904344 3.936818 33 H 2.744543 9.290822 9.362301 8.562378 5.637385 34 H 4.683848 7.997391 8.491927 7.427404 4.819290 35 H 7.039278 7.349334 7.902564 8.097505 2.463654 36 H 8.359657 9.761605 10.291707 10.558639 4.841654 37 H 8.446433 11.289415 11.481686 11.942429 6.356376 38 H 7.222105 10.853606 10.662536 11.280119 6.305381 39 H 5.629423 8.734182 8.364632 9.002850 4.721150 40 H 6.330949 6.348220 7.248072 6.086597 4.094624 41 H 6.368987 4.897923 5.840038 4.952866 2.753964 42 H 6.337959 4.940615 5.722593 4.412591 4.210441 43 H 1.097051 9.515837 9.140382 8.934704 5.573208 44 H 1.093879 9.901299 9.526483 9.044571 6.520937 45 H 1.093901 8.930611 8.318762 8.090207 6.027275 31 32 33 34 35 31 H 0.000000 32 H 4.813617 0.000000 33 H 7.321710 4.295202 0.000000 34 H 6.524723 4.939194 2.461766 0.000000 35 H 2.601156 5.785574 7.115465 6.538663 0.000000 36 H 4.972809 7.679258 8.416611 8.146856 2.464754 37 H 6.449282 8.136781 9.075563 9.445919 4.291645 38 H 6.344264 6.897496 8.567311 9.389142 4.959561 39 H 4.711019 4.681766 7.283603 8.023967 4.301385 40 H 5.496180 5.541617 4.679343 2.363082 5.967120 41 H 3.863442 4.884470 5.429097 3.588693 4.833432 42 H 5.277399 4.995892 5.254398 3.350695 6.484529 43 H 6.832174 3.135926 3.223052 5.164609 6.606876 44 H 7.921193 3.740250 2.483060 4.754186 7.908109 45 H 7.128605 2.526667 3.707836 5.488622 7.515951 36 37 38 39 40 36 H 0.000000 37 H 2.485566 0.000000 38 H 4.300846 2.487225 0.000000 39 H 4.962848 4.303637 2.480555 0.000000 40 H 7.904735 9.667675 9.860539 8.377635 0.000000 41 H 7.059312 8.858987 8.962277 7.327515 1.770179 42 H 8.713608 10.365902 10.230726 8.401216 1.774685 43 H 7.670950 7.540478 6.279790 4.913351 6.769738 44 H 9.122530 9.187777 8.038247 6.617271 6.681881 45 H 8.934343 8.912113 7.439115 5.643872 6.948600 41 42 43 44 45 41 H 0.000000 42 H 1.760903 0.000000 43 H 6.707917 6.939538 0.000000 44 H 6.980723 6.792265 1.765677 0.000000 45 H 6.822045 6.694121 1.762971 1.770996 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 1.511445 -2.491269 -0.231545 2 7 0 2.829342 -2.114843 -0.210708 3 6 0 2.974746 -0.715144 -0.069048 4 8 0 4.034206 -0.133425 0.028825 5 6 0 0.686365 -1.185447 -0.261499 6 7 0 1.699262 -0.177889 -0.024682 7 8 0 1.066067 -3.618976 -0.234181 8 6 0 3.954408 -3.034081 -0.222782 9 8 0 0.126891 -1.069513 -1.604807 10 7 0 -1.254712 -0.853699 -1.539647 11 6 0 -0.537833 -1.179363 0.659144 12 6 0 1.438870 1.227994 0.095114 13 6 0 0.863218 1.901069 -0.986573 14 6 0 -1.652859 -0.893919 -0.317244 15 6 0 -3.061349 -0.685746 0.043542 16 6 0 0.558422 3.263696 -0.910278 17 6 0 0.869119 3.936807 0.275903 18 6 0 1.455008 3.266687 1.347953 19 6 0 1.749362 1.899739 1.292764 20 6 0 -3.469999 -0.768456 1.383375 21 6 0 -4.807252 -0.574869 1.729366 22 6 0 -5.752321 -0.296689 0.742850 23 6 0 -5.353845 -0.213267 -0.595419 24 6 0 -4.022554 -0.404865 -0.945337 25 6 0 2.397252 1.202333 2.462272 26 6 0 -0.095798 3.974729 -2.070865 27 1 0 3.917221 -3.695494 0.647140 28 1 0 3.930849 -3.643645 -1.129106 29 1 0 4.864912 -2.435776 -0.196699 30 1 0 -0.457612 -0.420976 1.442567 31 1 0 -0.668318 -2.161707 1.124974 32 1 0 0.659009 1.344373 -1.894383 33 1 0 0.654661 4.998983 0.362287 34 1 0 1.691045 3.815466 2.255826 35 1 0 -2.745029 -0.987286 2.161324 36 1 0 -5.108340 -0.642652 2.770424 37 1 0 -6.793425 -0.145880 1.012088 38 1 0 -6.086135 0.002270 -1.367845 39 1 0 -3.707443 -0.342489 -1.981129 40 1 0 2.374928 1.836767 3.351824 41 1 0 1.892622 0.260812 2.705850 42 1 0 3.440443 0.957770 2.237577 43 1 0 -1.187624 3.875208 -2.031701 44 1 0 0.135532 5.043854 -2.065485 45 1 0 0.231727 3.561093 -3.029120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2693507 0.1627337 0.1224911 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 2319.4201492189 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) = -1163.53066402 A.U. after 10 cycles Convg = 0.4970D-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 0.000247361 0.000342952 -0.000236616 2 7 -0.000088886 0.000246648 -0.000101438 3 6 -0.000277032 -0.000382767 0.000099942 4 8 0.000305118 0.000205314 -0.000070739 5 6 0.000293770 0.000054759 0.000654476 6 7 -0.000250481 -0.000184576 -0.000169232 7 8 -0.000165600 -0.000290968 0.000057498 8 6 -0.000034255 -0.000140692 0.000078083 9 8 -0.000100882 0.000063638 -0.000230508 10 7 -0.000054011 0.000072663 -0.000085873 11 6 0.000041277 -0.000100638 -0.000168138 12 6 0.000066681 0.000047266 -0.000080596 13 6 0.000041866 -0.000139192 0.000101809 14 6 0.000031990 0.000014063 -0.000014536 15 6 -0.000011242 0.000004678 -0.000077319 16 6 -0.000000009 -0.000018994 -0.000044866 17 6 0.000038228 -0.000023334 0.000051420 18 6 -0.000006650 0.000054226 0.000026426 19 6 0.000033711 -0.000025946 0.000013742 20 6 0.000060082 -0.000000870 0.000025463 21 6 -0.000067503 0.000014394 -0.000029702 22 6 0.000019939 -0.000011126 0.000063887 23 6 0.000000774 0.000010658 -0.000022358 24 6 0.000116765 -0.000053867 0.000054256 25 6 -0.000104976 0.000018601 0.000056601 26 6 0.000000813 0.000018154 -0.000015244 27 1 -0.000039325 0.000070093 0.000009170 28 1 0.000022147 0.000074422 -0.000023382 29 1 -0.000016540 0.000017332 -0.000008389 30 1 0.000029130 0.000006199 0.000008462 31 1 -0.000027152 0.000048654 0.000102625 32 1 -0.000061205 -0.000034897 -0.000032501 33 1 0.000008155 -0.000006261 0.000000619 34 1 -0.000000512 0.000009142 -0.000004576 35 1 -0.000033733 0.000007837 -0.000017844 36 1 -0.000007021 -0.000001174 -0.000004996 37 1 -0.000001294 -0.000008907 0.000003285 38 1 0.000007562 -0.000010499 0.000016700 39 1 -0.000026001 0.000001898 -0.000008134 40 1 -0.000000635 0.000013406 -0.000004658 41 1 0.000014884 -0.000006375 -0.000033442 42 1 0.000007734 0.000044410 0.000023605 43 1 -0.000002030 -0.000005619 0.000004859 44 1 -0.000012983 -0.000008092 0.000019123 45 1 0.000001970 -0.000006611 0.000013038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654476 RMS 0.000113955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000356700 RMS 0.000061072 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= -7.73D-06 DEPred=-9.57D-06 R= 8.08D-01 SS= 1.41D+00 RLast= 2.79D-02 DXNew= 8.3154D-01 8.3843D-02 Trust test= 8.08D-01 RLast= 2.79D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00321 0.00592 0.00633 0.00716 0.00946 Eigenvalues --- 0.01072 0.01167 0.01309 0.01370 0.01393 Eigenvalues --- 0.01482 0.01535 0.01585 0.01632 0.01757 Eigenvalues --- 0.01811 0.01956 0.02027 0.02087 0.02099 Eigenvalues --- 0.02101 0.02118 0.02121 0.02123 0.02133 Eigenvalues --- 0.02134 0.02144 0.02154 0.02163 0.02172 Eigenvalues --- 0.02619 0.04280 0.04633 0.05274 0.05561 Eigenvalues --- 0.06017 0.07049 0.07113 0.07132 0.07205 Eigenvalues --- 0.07496 0.07807 0.07821 0.09198 0.12329 Eigenvalues --- 0.13119 0.15761 0.15931 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 --- 0.16026 0.16071 0.16221 0.21412 0.21997 Eigenvalues --- 0.22008 0.22437 0.23454 0.23500 0.24289 Eigenvalues --- 0.24545 0.24632 0.24780 0.24874 0.24902 Eigenvalues --- 0.24982 0.24999 0.25000 0.25030 0.26482 Eigenvalues --- 0.27644 0.28403 0.30448 0.30695 0.31344 Eigenvalues --- 0.31680 0.33996 0.34038 0.34264 0.34327 Eigenvalues --- 0.34370 0.34394 0.34454 0.34476 0.34528 Eigenvalues --- 0.34574 0.34827 0.35166 0.35206 0.35294 Eigenvalues --- 0.35307 0.35320 0.35355 0.35443 0.35457 Eigenvalues --- 0.35633 0.35957 0.36547 0.38042 0.40213 Eigenvalues --- 0.40731 0.41327 0.41624 0.41817 0.41984 Eigenvalues --- 0.43235 0.45183 0.45216 0.45536 0.45729 Eigenvalues --- 0.45969 0.46303 0.46376 0.46916 0.48519 Eigenvalues --- 0.49287 0.66550 0.93973 0.97367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.85755149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01721 -0.01486 -0.02223 0.00093 0.01896 Iteration 1 RMS(Cart)= 0.00557295 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59036 -0.00011 -0.00013 0.00003 -0.00011 2.59025 R2 2.91950 -0.00011 -0.00002 -0.00031 -0.00032 2.91918 R3 2.29124 0.00033 0.00012 0.00027 0.00040 2.29164 R4 2.67272 -0.00021 -0.00008 -0.00039 -0.00047 2.67226 R5 2.74558 -0.00007 0.00010 -0.00011 -0.00001 2.74557 R6 2.29151 0.00036 0.00012 0.00014 0.00026 2.29177 R7 2.61675 -0.00002 -0.00015 0.00042 0.00027 2.61703 R8 2.73666 -0.00033 -0.00005 -0.00146 -0.00151 2.73515 R9 2.75856 0.00028 0.00004 0.00125 0.00129 2.75985 R10 2.89460 -0.00012 0.00001 -0.00024 -0.00023 2.89437 R11 2.71139 -0.00008 0.00000 -0.00045 -0.00045 2.71094 R12 2.06631 -0.00003 -0.00003 -0.00004 -0.00007 2.06624 R13 2.06452 -0.00002 -0.00002 -0.00001 -0.00003 2.06449 R14 2.05943 -0.00001 -0.00004 -0.00013 -0.00017 2.05925 R15 2.64538 -0.00002 0.00019 -0.00080 -0.00062 2.64476 R16 2.43064 0.00003 0.00004 0.00018 0.00022 2.43086 R17 2.85223 0.00005 -0.00001 0.00025 0.00024 2.85247 R18 2.06607 0.00001 -0.00005 -0.00006 -0.00010 2.06596 R19 2.06925 0.00000 -0.00004 -0.00011 -0.00014 2.06911 R20 2.64187 -0.00014 0.00003 -0.00015 -0.00012 2.64175 R21 2.66043 0.00011 0.00000 0.00017 0.00017 2.66061 R22 2.64256 -0.00001 0.00003 0.00004 0.00008 2.64264 R23 2.04905 0.00006 0.00001 0.00018 0.00019 2.04924 R24 2.77561 -0.00006 0.00002 -0.00020 -0.00018 2.77543 R25 2.65168 0.00003 0.00003 0.00007 0.00011 2.65178 R26 2.65955 -0.00009 0.00005 0.00007 0.00012 2.65966 R27 2.64335 0.00003 0.00005 0.00018 0.00023 2.64358 R28 2.85376 -0.00001 0.00001 0.00001 0.00002 2.85377 R29 2.63318 -0.00005 0.00005 0.00002 0.00007 2.63325 R30 2.05422 -0.00001 -0.00001 -0.00006 -0.00007 2.05415 R31 2.64443 0.00001 0.00004 0.00011 0.00015 2.64458 R32 2.05373 0.00000 -0.00001 -0.00001 -0.00002 2.05371 R33 2.84960 -0.00003 0.00003 -0.00001 0.00003 2.84962 R34 2.63577 0.00004 0.00002 0.00013 0.00015 2.63592 R35 2.05161 -0.00004 -0.00002 -0.00009 -0.00010 2.05151 R36 2.63463 -0.00007 0.00005 -0.00003 0.00002 2.63465 R37 2.05194 0.00000 -0.00001 -0.00004 -0.00005 2.05189 R38 2.64339 0.00002 0.00004 0.00015 0.00018 2.64357 R39 2.05201 0.00000 -0.00001 -0.00002 -0.00003 2.05198 R40 2.62630 0.00002 0.00002 -0.00001 0.00002 2.62632 R41 2.05220 -0.00002 -0.00001 -0.00004 -0.00005 2.05215 R42 2.04933 0.00000 0.00000 0.00001 0.00001 2.04934 R43 2.06517 0.00000 -0.00002 -0.00006 -0.00009 2.06509 R44 2.07047 -0.00001 -0.00003 -0.00014 -0.00017 2.07030 R45 2.06884 -0.00001 0.00002 0.00005 0.00006 2.06890 R46 2.07313 0.00000 -0.00001 -0.00001 -0.00002 2.07311 R47 2.06713 -0.00001 -0.00001 -0.00004 -0.00005 2.06708 R48 2.06717 -0.00001 0.00000 0.00001 0.00001 2.06718 A1 1.85630 -0.00003 0.00013 -0.00009 0.00005 1.85635 A2 2.22510 0.00007 -0.00004 0.00009 0.00004 2.22514 A3 2.20176 -0.00004 -0.00009 0.00002 -0.00007 2.20168 A4 1.95210 0.00004 -0.00009 -0.00021 -0.00029 1.95181 A5 2.17806 -0.00005 0.00001 -0.00011 -0.00010 2.17796 A6 2.15001 0.00001 0.00009 -0.00008 0.00001 2.15002 A7 2.18055 0.00006 0.00003 0.00065 0.00068 2.18123 A8 1.86762 -0.00007 0.00012 -0.00009 0.00003 1.86765 A9 2.23453 0.00001 -0.00015 -0.00050 -0.00065 2.23388 A10 1.78376 0.00001 -0.00003 0.00022 0.00020 1.78396 A11 1.86466 -0.00003 -0.00012 -0.00102 -0.00115 1.86351 A12 2.00262 0.00006 0.00016 0.00098 0.00113 2.00375 A13 1.94259 -0.00004 0.00002 -0.00090 -0.00089 1.94171 A14 2.04647 0.00000 -0.00003 0.00062 0.00058 2.04706 A15 1.81983 -0.00001 -0.00001 -0.00010 -0.00011 1.81971 A16 1.94881 0.00006 0.00001 0.00001 0.00002 1.94883 A17 2.15317 0.00006 -0.00004 -0.00025 -0.00029 2.15288 A18 2.17540 -0.00011 0.00008 -0.00019 -0.00010 2.17530 A19 1.92811 -0.00008 -0.00003 -0.00031 -0.00035 1.92777 A20 1.92113 -0.00001 -0.00001 0.00015 0.00014 1.92127 A21 1.87487 -0.00003 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1.86767 0.00001 -0.00004 -0.00010 -0.00015 1.86753 A78 1.94014 -0.00001 -0.00003 0.00001 -0.00001 1.94013 A79 1.94420 -0.00001 -0.00003 -0.00008 -0.00011 1.94409 A80 1.94495 -0.00001 0.00000 -0.00003 -0.00003 1.94492 A81 1.87440 0.00000 -0.00002 -0.00004 -0.00006 1.87434 A82 1.87020 0.00001 0.00001 0.00000 0.00001 1.87022 A83 1.88658 0.00002 0.00006 0.00014 0.00020 1.88678 D1 0.11775 -0.00003 -0.00081 0.00067 -0.00014 0.11761 D2 -3.10516 -0.00005 -0.00051 -0.00470 -0.00521 -3.11037 D3 -3.03067 0.00002 -0.00081 0.00375 0.00294 -3.02773 D4 0.02961 0.00000 -0.00051 -0.00161 -0.00213 0.02748 D5 -0.16223 0.00004 0.00088 -0.00084 0.00004 -0.16219 D6 1.87956 0.00000 0.00084 -0.00215 -0.00131 1.87825 D7 -2.39609 0.00000 0.00084 -0.00241 -0.00157 -2.39766 D8 2.98607 -0.00001 0.00088 -0.00386 -0.00298 2.98308 D9 -1.25532 -0.00005 0.00084 -0.00518 -0.00434 -1.25966 D10 0.75221 -0.00005 0.00084 -0.00544 -0.00460 0.74761 D11 3.08905 0.00006 0.00027 0.00186 0.00214 3.09119 D12 -0.02102 0.00000 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-0.00157 -0.00151 -0.89312 D31 2.23866 0.00004 0.00018 -0.00276 -0.00257 2.23609 D32 -2.11079 0.00002 0.00010 -0.00346 -0.00337 -2.11416 D33 0.11145 -0.00001 0.00006 -0.00333 -0.00327 0.10818 D34 -2.14384 0.00002 0.00002 0.00440 0.00443 -2.13941 D35 2.03418 0.00002 -0.00003 0.00455 0.00452 2.03871 D36 -0.08928 0.00005 0.00010 0.00495 0.00505 -0.08424 D37 2.04591 -0.00004 -0.00006 0.00274 0.00268 2.04860 D38 -0.05925 -0.00004 -0.00010 0.00289 0.00278 -0.05647 D39 -2.18272 -0.00001 0.00002 0.00328 0.00330 -2.17942 D40 -0.11045 0.00001 -0.00005 0.00360 0.00355 -0.10690 D41 -2.21561 0.00001 -0.00010 0.00374 0.00364 -2.21197 D42 1.94411 0.00004 0.00003 0.00414 0.00417 1.94827 D43 1.95789 -0.00002 -0.00051 -0.00002 -0.00053 1.95735 D44 -1.19612 -0.00006 -0.00031 -0.00131 -0.00163 -1.19774 D45 -1.05834 0.00001 -0.00117 0.00453 0.00336 -1.05498 D46 2.07084 -0.00003 -0.00097 0.00324 0.00227 2.07311 D47 -0.06331 0.00002 -0.00005 0.00157 0.00151 -0.06179 D48 -0.01681 -0.00001 0.00002 0.00104 0.00106 -0.01575 D49 3.13119 -0.00001 0.00001 0.00127 0.00128 3.13248 D50 0.08315 0.00001 0.00002 -0.00297 -0.00295 0.08020 D51 -3.06511 0.00001 0.00003 -0.00321 -0.00318 -3.06829 D52 2.17937 -0.00002 0.00008 -0.00332 -0.00324 2.17613 D53 -0.96889 -0.00002 0.00009 -0.00356 -0.00347 -0.97237 D54 -1.96410 -0.00005 -0.00015 -0.00366 -0.00381 -1.96791 D55 1.17083 -0.00005 -0.00014 -0.00390 -0.00404 1.16678 D56 3.11370 -0.00001 0.00021 0.00009 0.00030 3.11400 D57 -0.03190 0.00001 0.00018 0.00041 0.00059 -0.03131 D58 -0.01531 0.00004 0.00002 0.00139 0.00141 -0.01390 D59 3.12228 0.00005 -0.00002 0.00172 0.00170 3.12398 D60 -3.12853 0.00001 -0.00026 -0.00039 -0.00064 -3.12917 D61 0.03595 -0.00001 -0.00026 -0.00104 -0.00130 0.03465 D62 0.00034 -0.00004 -0.00006 -0.00171 -0.00177 -0.00142 D63 -3.11837 -0.00006 -0.00006 -0.00237 -0.00242 -3.12079 D64 0.01849 -0.00001 0.00002 -0.00006 -0.00003 0.01846 D65 -3.11399 0.00000 0.00001 0.00028 0.00028 -3.11371 D66 -3.11903 -0.00002 0.00006 -0.00039 -0.00033 -3.11936 D67 0.03168 -0.00001 0.00004 -0.00005 -0.00001 0.03166 D68 3.11409 0.00002 -0.00015 0.00499 0.00484 3.11894 D69 -0.02403 0.00003 -0.00017 0.00544 0.00526 -0.01877 D70 -0.02029 0.00002 -0.00016 0.00525 0.00509 -0.01519 D71 3.12477 0.00003 -0.00018 0.00570 0.00551 3.13028 D72 -3.13861 0.00001 0.00000 0.00036 0.00036 -3.13826 D73 -0.00003 0.00001 0.00002 0.00034 0.00036 0.00033 D74 -0.00043 0.00000 0.00002 -0.00008 -0.00005 -0.00048 D75 3.13816 0.00000 0.00004 -0.00010 -0.00006 3.13810 D76 3.13819 -0.00001 0.00001 -0.00035 -0.00034 3.13785 D77 -0.00165 0.00000 -0.00006 -0.00024 -0.00030 -0.00196 D78 0.00002 0.00000 -0.00002 0.00009 0.00007 0.00009 D79 -3.13983 0.00000 -0.00009 0.00020 0.00011 -3.13972 D80 -0.00729 -0.00002 -0.00002 -0.00089 -0.00091 -0.00820 D81 3.12980 0.00000 -0.00001 -0.00002 -0.00002 3.12978 D82 3.12513 -0.00003 0.00000 -0.00123 -0.00123 3.12389 D83 -0.02097 -0.00001 0.00001 -0.00036 -0.00034 -0.02131 D84 1.50324 -0.00001 0.00003 -0.00182 -0.00179 1.50145 D85 -2.69020 -0.00001 -0.00002 -0.00192 -0.00194 -2.69214 D86 -0.58170 -0.00001 0.00004 -0.00182 -0.00178 -0.58348 D87 -1.62891 0.00000 0.00001 -0.00147 -0.00146 -1.63037 D88 0.46083 -0.00001 -0.00004 -0.00157 -0.00161 0.45922 D89 2.56933 0.00000 0.00002 -0.00147 -0.00145 2.56788 D90 -0.00757 0.00002 -0.00002 0.00053 0.00051 -0.00706 D91 3.13560 0.00002 0.00004 0.00087 0.00091 3.13651 D92 3.13852 0.00000 -0.00004 -0.00034 -0.00038 3.13814 D93 -0.00150 0.00000 0.00002 0.00000 0.00002 -0.00148 D94 0.01095 0.00001 0.00006 0.00076 0.00082 0.01177 D95 3.13002 0.00004 0.00006 0.00142 0.00148 3.13150 D96 -3.13221 0.00001 0.00000 0.00043 0.00043 -3.13178 D97 -0.01314 0.00003 0.00000 0.00109 0.00108 -0.01205 D98 -2.94740 0.00002 -0.00014 0.00697 0.00683 -2.94058 D99 -0.84485 0.00004 -0.00011 0.00722 0.00712 -0.83773 D100 1.23615 0.00005 -0.00010 0.00707 0.00697 1.24312 D101 0.21793 0.00000 -0.00014 0.00628 0.00614 0.22407 D102 2.32048 0.00001 -0.00011 0.00654 0.00643 2.32692 D103 -1.88170 0.00002 -0.00010 0.00638 0.00629 -1.87541 D104 0.00012 0.00000 -0.00001 0.00008 0.00006 0.00018 D105 3.14092 0.00000 0.00001 -0.00004 -0.00004 3.14089 D106 -3.13849 0.00000 -0.00003 0.00010 0.00007 -3.13842 D107 0.00231 0.00000 -0.00001 -0.00002 -0.00003 0.00228 D108 0.00059 0.00000 0.00000 -0.00008 -0.00009 0.00051 D109 -3.14151 0.00000 0.00002 -0.00020 -0.00018 3.14149 D110 -3.14020 0.00000 -0.00003 0.00004 0.00001 -3.14019 D111 0.00088 0.00000 0.00000 -0.00008 -0.00008 0.00079 D112 -0.00100 0.00000 0.00001 0.00009 0.00011 -0.00090 D113 3.14062 0.00000 0.00004 -0.00018 -0.00014 3.14049 D114 3.14110 0.00000 -0.00002 0.00022 0.00020 3.14130 D115 -0.00046 0.00000 0.00002 -0.00006 -0.00004 -0.00050 D116 0.00070 0.00000 0.00000 -0.00010 -0.00010 0.00060 D117 3.14051 0.00000 0.00007 -0.00021 -0.00014 3.14037 D118 -3.14093 0.00000 -0.00003 0.00017 0.00014 -3.14079 D119 -0.00111 0.00000 0.00004 0.00006 0.00010 -0.00101 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.034074 0.001800 NO RMS Displacement 0.005570 0.001200 NO Predicted change in Energy=-3.816645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524521 -2.478788 -0.230026 2 7 0 2.840492 -2.098017 -0.184617 3 6 0 2.978103 -0.699844 -0.023855 4 8 0 4.033448 -0.114304 0.095134 5 6 0 0.695175 -1.175799 -0.256495 6 7 0 1.699835 -0.167958 0.007734 7 8 0 1.083207 -3.608138 -0.250255 8 6 0 3.968766 -3.013389 -0.184688 9 8 0 0.157622 -1.045790 -1.608180 10 7 0 -1.225949 -0.839565 -1.564139 11 6 0 -0.544282 -1.184582 0.643271 12 6 0 1.432586 1.235595 0.136555 13 6 0 0.869953 1.916262 -0.947146 14 6 0 -1.644547 -0.896412 -0.349128 15 6 0 -3.060458 -0.702942 -0.010259 16 6 0 0.559339 3.277153 -0.862995 17 6 0 0.850853 3.940725 0.333529 18 6 0 1.422859 3.262791 1.408205 19 6 0 1.722266 1.897199 1.345124 20 6 0 -3.490012 -0.797974 1.322258 21 6 0 -4.834535 -0.618792 1.647537 22 6 0 -5.765940 -0.343003 0.647431 23 6 0 -5.346519 -0.247342 -0.683700 24 6 0 -4.007994 -0.424569 -1.013029 25 6 0 2.353159 1.191077 2.518706 26 6 0 -0.081236 3.996218 -2.026253 27 1 0 3.916527 -3.684289 0.677114 28 1 0 3.965556 -3.612625 -1.098154 29 1 0 4.876586 -2.412757 -0.133968 30 1 0 -0.481220 -0.432700 1.434418 31 1 0 -0.677284 -2.171301 1.098850 32 1 0 0.680169 1.367170 -1.862804 33 1 0 0.631479 5.001320 0.426269 34 1 0 1.643347 3.803960 2.324507 35 1 0 -2.775869 -1.015151 2.110539 36 1 0 -5.151907 -0.696008 2.683059 37 1 0 -6.812658 -0.203584 0.900493 38 1 0 -6.068152 -0.033737 -1.466581 39 1 0 -3.676924 -0.352747 -2.043220 40 1 0 2.308670 1.814895 3.414851 41 1 0 1.851466 0.242874 2.741093 42 1 0 3.402481 0.957201 2.311712 43 1 0 -1.173005 3.891102 -2.004144 44 1 0 0.144661 5.066317 -2.007043 45 1 0 0.262389 3.593385 -2.983478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370704 0.000000 3 C 2.306523 1.414097 0.000000 4 O 3.462835 2.331635 1.212752 0.000000 5 C 1.544764 2.336245 2.343591 3.520580 0.000000 6 N 2.329635 2.250161 1.384872 2.335866 1.447378 7 O 1.212683 2.317936 3.478515 4.585858 2.463104 8 C 2.502436 1.452896 2.521858 2.913276 3.754769 9 O 2.412717 3.214267 3.253442 4.334856 1.460451 10 N 3.468717 4.474677 4.479515 5.562414 2.348128 11 C 2.591826 3.602285 3.617627 4.733029 1.531636 12 C 3.733561 3.632950 2.481991 2.930603 2.552075 13 C 4.501021 4.536399 3.484362 3.900929 3.173073 14 C 3.544163 4.646127 4.638247 5.748799 2.358164 15 C 4.921784 6.066123 6.038577 7.119066 3.793284 16 C 5.870527 5.878462 4.729808 4.948679 4.496118 17 C 6.479319 6.379150 5.117402 5.160331 5.152785 18 C 5.971588 5.769317 4.491331 4.465882 4.796023 19 C 4.655047 4.421796 3.193096 3.309106 3.614335 20 C 5.511829 6.635968 6.607433 7.653476 4.488987 21 C 6.886394 8.028135 7.989834 9.016962 5.874801 22 C 7.647374 8.822871 8.777030 9.817604 6.576978 23 C 7.238533 8.408403 8.362983 9.413186 6.127528 24 C 5.953288 7.098483 7.061147 8.123367 4.822498 25 C 4.659407 4.285275 3.229667 3.225073 4.006589 26 C 6.908733 7.004842 5.951651 6.190904 5.521288 27 H 2.828043 2.101592 3.206074 3.619000 4.188228 28 H 2.828053 2.096272 3.257833 3.696863 4.164361 29 H 3.354090 2.060898 2.559381 2.458913 4.362255 30 H 3.313586 4.053187 3.763621 4.719882 2.189815 31 H 2.590060 3.745319 4.097257 5.237336 2.170629 32 H 4.262662 4.414842 3.596496 4.156052 3.007847 33 H 7.561763 7.460128 6.181628 6.152451 6.215065 34 H 6.783265 6.523970 5.251726 5.102498 5.688462 35 H 5.110170 6.163104 6.145181 7.158225 4.204379 36 H 7.499270 8.606256 8.568807 9.560674 6.561977 37 H 8.715686 9.896952 9.846812 10.876332 7.658419 38 H 8.071929 9.234102 9.184764 10.221926 6.964999 39 H 5.904470 6.998364 6.963312 8.004952 4.794273 40 H 5.686452 5.343209 4.312396 4.209180 5.002640 41 H 4.042510 3.875270 3.130969 3.448148 3.512147 42 H 4.668317 3.985203 2.894955 2.541547 4.298242 43 H 7.141403 7.435616 6.498463 6.896187 5.676078 44 H 7.873400 7.868700 6.723842 6.810334 6.506267 45 H 6.785703 6.846335 5.879310 6.119289 5.510795 6 7 8 9 10 6 N 0.000000 7 O 3.504515 0.000000 8 C 3.644386 2.946943 0.000000 9 O 2.400039 3.044059 4.519136 0.000000 10 N 3.388518 3.837121 5.797711 1.399549 0.000000 11 C 2.544306 3.052987 4.939397 2.362406 2.335887 12 C 1.434566 4.871698 4.958757 3.142349 3.777096 13 C 2.438129 5.572265 5.872430 3.117393 3.516826 14 C 3.441349 3.847581 6.001492 2.203483 1.286355 15 C 4.790294 5.066332 7.401254 3.609284 2.408035 16 C 3.731982 6.932325 7.187156 4.405056 4.541610 17 C 4.208110 7.574968 7.638693 5.395937 5.546659 18 C 3.715921 7.076405 6.957684 5.409554 5.716672 19 C 2.460485 5.767353 5.612571 4.453235 4.964440 20 C 5.390677 5.593224 7.925422 4.685521 3.668651 21 C 6.752051 6.896193 9.305334 5.975253 4.835856 22 C 7.495175 7.640534 10.128567 6.377325 5.074360 23 C 7.080641 7.268026 9.730085 5.638062 4.254997 24 C 5.804061 6.052873 8.427149 4.253525 2.866308 25 C 2.928957 5.684398 5.253194 5.182195 5.796822 26 C 4.964844 7.895336 8.302316 5.064947 4.990863 27 H 4.210270 2.982199 1.093407 5.129680 6.289732 28 H 4.268748 3.004478 1.092481 4.620512 5.904128 29 H 3.892421 3.978967 1.089710 5.129378 6.462295 30 H 2.619641 3.920327 5.392943 3.168817 3.116329 31 H 3.294634 2.642710 4.893093 3.048255 3.027552 32 H 2.625881 5.245612 5.728895 2.481988 2.931240 33 H 5.295091 8.647804 8.703235 6.397739 6.444199 34 H 4.598561 7.866534 7.627573 6.418215 6.701996 35 H 5.017116 5.214345 7.399400 4.736579 3.992035 36 H 7.374453 7.480740 9.837728 6.835801 5.785538 37 H 8.559254 8.675246 11.194272 7.455706 6.139235 38 H 7.907796 8.086887 10.548047 6.309086 4.909767 39 H 5.757612 6.039135 8.306006 3.920882 2.544365 40 H 3.988839 6.659133 6.246993 6.167769 6.658081 41 H 2.768217 4.936464 4.862756 4.842101 5.401591 42 H 3.077873 5.725821 4.724222 5.468696 6.298647 43 H 5.364404 8.025287 8.798876 5.128378 4.751381 44 H 5.820269 8.900188 9.122851 6.125122 6.078995 45 H 5.016105 7.746367 8.075885 4.839873 4.886790 11 12 13 14 15 11 C 0.000000 12 C 3.165758 0.000000 13 C 3.760947 1.397953 0.000000 14 C 1.509463 3.774929 3.819878 0.000000 15 C 2.643902 4.895602 4.815196 1.468695 0.000000 16 C 4.836724 2.435081 1.398423 4.747612 5.447132 17 C 5.320820 2.773976 2.395609 5.485521 6.081134 18 C 4.922793 2.393054 2.768849 5.458586 6.151358 19 C 3.889372 1.407932 2.445670 4.691501 5.610013 20 C 3.047591 5.456488 5.614852 2.491779 1.403263 21 C 4.442403 6.708101 6.760182 3.773562 2.429551 22 C 5.289043 7.387268 7.189021 4.276128 2.807445 23 C 5.069590 6.987716 6.587496 3.773304 2.426349 24 C 3.913854 5.803240 5.410933 2.499857 1.407432 25 C 4.190009 2.554227 3.839000 5.344505 6.268191 26 C 5.846491 3.819742 2.528922 5.403195 5.917948 27 H 5.113560 5.537818 6.579210 6.304837 7.618348 28 H 5.409861 5.607645 6.338309 6.277907 7.682099 29 H 5.612336 5.024420 5.954391 6.698564 8.120063 30 H 1.093261 2.851369 3.607650 2.179311 2.968601 31 H 1.094923 4.121227 4.825787 2.158143 3.010933 32 H 3.780361 2.140299 1.084412 3.580408 4.659354 33 H 6.300388 3.860879 3.385369 6.369048 6.808785 34 H 5.700687 3.380540 3.855548 6.328670 6.920193 35 H 2.676110 5.164645 5.588795 2.709972 2.162464 36 H 5.062573 7.319243 7.501009 4.640678 3.410010 37 H 6.349886 8.404694 8.181077 5.361990 3.893306 38 H 6.024040 7.774466 7.225622 4.643403 3.408069 39 H 4.209826 5.777659 5.198449 2.701126 2.153045 40 H 4.981753 3.442432 4.594258 6.094805 6.848242 41 H 3.489713 2.818612 4.167338 4.803076 5.708896 42 H 4.790394 2.947761 4.237175 5.999036 7.065210 43 H 5.759051 4.292250 3.031652 5.087408 5.351944 44 H 6.824409 4.574735 3.401805 6.442367 6.895237 45 H 6.052520 4.082051 2.707125 5.543869 6.191912 16 17 18 19 20 16 C 0.000000 17 C 1.398920 0.000000 18 C 2.429861 1.393455 0.000000 19 C 2.851747 2.441043 1.399452 0.000000 20 C 6.146482 6.501997 6.374441 5.867906 0.000000 21 C 7.111613 7.405366 7.367425 7.029460 1.394868 22 C 7.442854 7.888651 8.078326 7.847197 2.417072 23 C 6.879925 7.548647 7.907059 7.660477 2.788132 24 C 5.880969 6.669138 6.996654 6.617203 2.421012 25 C 4.359519 3.820012 2.527977 1.507955 6.287325 26 C 1.510152 2.537802 3.820434 4.361729 6.768793 27 H 7.880629 8.225403 7.417195 6.034403 7.975202 28 H 7.689386 8.294829 7.747160 6.431183 8.328634 29 H 7.179497 7.536034 6.820437 5.541945 8.644540 30 H 4.485964 4.702470 4.157265 3.208076 3.032958 31 H 5.921464 6.346479 5.834009 4.729819 3.138053 32 H 2.159225 3.387654 3.852852 3.414337 5.676520 33 H 2.154102 1.087008 2.147782 3.416092 7.170864 34 H 3.407751 2.147264 1.086779 2.145031 6.966611 35 H 6.195917 6.393089 6.035178 5.413027 1.085612 36 H 7.808895 7.940574 7.779774 7.467868 2.150365 37 H 8.340969 8.730759 8.949708 8.800904 3.401641 38 H 7.433031 8.179815 8.674488 8.504400 3.874079 39 H 5.702195 6.677096 7.140885 6.759763 3.399942 40 H 4.847507 4.017329 2.628249 2.152769 6.695577 41 H 4.885273 4.524566 3.328692 2.168459 5.623864 42 H 4.852257 4.396070 3.170326 2.154300 7.180955 43 H 2.163370 3.092438 4.333291 4.855496 6.198460 44 H 2.163773 2.691457 4.068221 4.875364 7.660614 45 H 2.164401 3.386661 4.554434 4.872893 7.204437 21 22 23 24 25 21 C 0.000000 22 C 1.394197 0.000000 23 C 2.415526 1.398919 0.000000 24 C 2.792759 2.419536 1.389790 0.000000 25 C 7.463076 8.472003 8.462239 7.453035 0.000000 26 C 7.575546 7.635004 6.894451 5.999118 5.869561 27 H 9.323094 10.242813 9.973386 8.733865 5.441026 28 H 9.692444 10.413429 9.910179 8.587692 6.225516 29 H 10.034836 10.870042 10.464372 9.146661 5.137312 30 H 4.362500 5.343749 5.309606 4.292808 3.441807 31 H 4.471474 5.425944 5.355451 4.313321 4.743960 32 H 6.832167 7.125889 6.349638 5.090317 4.693350 33 H 7.934385 8.338925 8.032243 7.282620 4.675513 34 H 7.872863 8.654907 8.620938 7.807513 2.714536 35 H 2.146993 3.396026 3.873699 3.409340 5.598300 36 H 1.085814 2.155326 3.402093 3.878567 7.740421 37 H 2.154865 1.085863 2.158969 3.402431 9.411476 38 H 3.400269 2.157783 1.085949 2.145393 9.396870 39 H 3.877181 3.406418 2.155679 1.084463 7.717283 40 H 7.750588 8.804230 8.924845 8.032532 1.092797 41 H 6.829418 7.921587 7.986269 6.990864 1.095555 42 H 8.412688 9.408522 9.325685 8.238831 1.094815 43 H 6.861539 6.786277 6.023995 5.257803 6.338780 44 H 8.394571 8.440508 7.754951 6.955749 6.354318 45 H 8.072631 8.063461 7.176351 6.185693 6.357392 26 27 28 29 30 26 C 0.000000 27 H 9.070859 0.000000 28 H 8.667894 1.777391 0.000000 29 H 8.320799 1.787837 1.788662 0.000000 30 H 5.634851 5.521460 6.024921 5.923389 0.000000 31 H 6.939729 4.854904 5.334811 5.694174 1.781512 32 H 2.741960 6.514786 6.014717 5.906491 3.931924 33 H 2.744641 9.289470 9.361623 8.561736 5.637644 34 H 4.684043 7.997194 8.491937 7.426001 4.822377 35 H 7.034765 7.346235 7.905024 8.096368 2.462073 36 H 8.360999 9.756542 10.292345 10.557155 4.841875 37 H 8.456727 11.281871 11.479811 11.941062 6.358040 38 H 7.238573 10.845081 10.659244 11.279312 6.307835 39 H 5.642939 8.726964 8.362264 9.002856 4.723652 40 H 6.330516 6.349916 7.250549 6.087803 4.093566 41 H 6.367929 4.893576 5.837300 4.946686 2.757757 42 H 6.339546 4.947684 5.729533 4.417120 4.217179 43 H 1.097041 9.512046 9.139559 8.934973 5.567543 44 H 1.093851 9.899736 9.526246 9.046329 6.517252 45 H 1.093907 8.928449 8.318322 8.092235 6.023298 31 32 33 34 35 31 H 0.000000 32 H 4.809871 0.000000 33 H 7.322003 4.295262 0.000000 34 H 6.526202 4.939557 2.461880 0.000000 35 H 2.600818 5.779888 7.116509 6.542100 0.000000 36 H 4.970760 7.676893 8.426162 8.158048 2.464789 37 H 6.446245 8.139136 9.095663 9.465318 4.291680 38 H 6.341299 6.903577 8.591841 9.411029 4.959646 39 H 4.709309 4.687742 7.302516 8.041177 4.301674 40 H 5.492681 5.541311 4.679519 2.363871 5.963466 41 H 3.862613 4.881787 5.430432 3.591405 4.836574 42 H 5.282333 5.000564 5.252451 3.346454 6.488655 43 H 6.828400 3.134400 3.224229 5.164944 6.600841 44 H 7.918667 3.740490 2.482383 4.754149 7.903685 45 H 7.126009 2.527150 3.707409 5.488724 7.511233 36 37 38 39 40 36 H 0.000000 37 H 2.485582 0.000000 38 H 4.300886 2.487202 0.000000 39 H 4.962975 4.303548 2.480373 0.000000 40 H 7.905717 9.674445 9.870004 8.385497 0.000000 41 H 7.066265 8.868719 8.972256 7.335361 1.770378 42 H 8.720582 10.377284 10.244527 8.414236 1.774536 43 H 7.670927 7.550434 6.297286 4.927615 6.767437 44 H 9.124422 9.199452 8.056159 6.631144 6.682187 45 H 8.934379 8.919557 7.452029 5.654576 6.949023 41 42 43 44 45 41 H 0.000000 42 H 1.760761 0.000000 43 H 6.706285 6.940421 0.000000 44 H 6.980228 6.793370 1.765611 0.000000 45 H 6.820690 6.696916 1.762976 1.771105 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 1.499623 -2.494657 -0.232980 2 7 0 2.819409 -2.125040 -0.213491 3 6 0 2.971755 -0.726530 -0.069866 4 8 0 4.033958 -0.149098 0.025350 5 6 0 0.681232 -1.184760 -0.259465 6 7 0 1.698833 -0.183102 -0.022669 7 8 0 1.048298 -3.620225 -0.233899 8 6 0 3.939577 -3.050267 -0.222619 9 8 0 0.122301 -1.064155 -1.603328 10 7 0 -1.258508 -0.845300 -1.538480 11 6 0 -0.543041 -1.173219 0.660825 12 6 0 1.445903 1.224021 0.095696 13 6 0 0.871132 1.898254 -0.985654 14 6 0 -1.657212 -0.885755 -0.316143 15 6 0 -3.065537 -0.676287 0.044149 16 6 0 0.573730 3.262634 -0.910778 17 6 0 0.890923 3.936082 0.273635 18 6 0 1.474939 3.264404 1.345777 19 6 0 1.761448 1.895642 1.292203 20 6 0 -3.473561 -0.753598 1.384555 21 6 0 -4.810862 -0.559188 1.730223 22 6 0 -5.756438 -0.285673 0.742874 23 6 0 -5.358517 -0.207628 -0.595985 24 6 0 -4.027265 -0.400073 -0.945624 25 6 0 2.405750 1.196295 2.462551 26 6 0 -0.079968 3.975117 -2.070781 27 1 0 3.895961 -3.711636 0.646994 28 1 0 3.915925 -3.658966 -1.129504 29 1 0 4.853270 -2.457159 -0.193366 30 1 0 -0.460273 -0.413692 1.442802 31 1 0 -0.676923 -2.153912 1.128984 32 1 0 0.661334 1.341315 -1.892161 33 1 0 0.682296 4.999479 0.358765 34 1 0 1.715377 3.813157 2.252500 35 1 0 -2.748242 -0.968807 2.163112 36 1 0 -5.111533 -0.622778 2.771639 37 1 0 -6.797537 -0.134400 1.011810 38 1 0 -6.091265 0.004131 -1.368981 39 1 0 -3.712854 -0.341942 -1.981880 40 1 0 2.381636 1.829814 3.352652 41 1 0 1.899676 0.254924 2.703284 42 1 0 3.449407 0.951033 2.240631 43 1 0 -1.172082 3.879860 -2.029412 44 1 0 0.155449 5.043327 -2.066670 45 1 0 0.244116 3.559289 -3.029263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2693401 0.1626230 0.1224199 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 2319.2915682455 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) = -1163.53066611 A.U. after 9 cycles Convg = 0.9845D-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 -0.000020678 -0.000059244 0.000267971 2 7 -0.000014668 0.000200217 -0.000033488 3 6 -0.000066398 0.000027925 -0.000150239 4 8 0.000110465 -0.000031502 0.000073719 5 6 0.000123425 -0.000037768 0.000189913 6 7 0.000001878 -0.000157478 -0.000008785 7 8 -0.000012810 0.000000482 -0.000082394 8 6 -0.000031051 -0.000145521 0.000000431 9 8 -0.000090091 0.000008608 -0.000244224 10 7 -0.000102834 0.000002894 0.000101881 11 6 0.000021792 -0.000185262 -0.000217210 12 6 -0.000014029 0.000132218 0.000061429 13 6 0.000026168 -0.000001788 -0.000004367 14 6 0.000082477 0.000041999 -0.000101920 15 6 -0.000039232 0.000014960 -0.000039415 16 6 0.000013321 0.000000128 0.000051084 17 6 0.000010675 -0.000106678 0.000005136 18 6 -0.000022777 -0.000012140 -0.000030575 19 6 0.000022904 0.000034181 -0.000057029 20 6 -0.000059199 0.000016658 -0.000055822 21 6 -0.000019363 0.000009872 -0.000076495 22 6 0.000054568 -0.000007618 0.000012834 23 6 0.000019395 -0.000006920 0.000074295 24 6 0.000087370 -0.000030727 0.000094312 25 6 -0.000044543 0.000028735 -0.000046329 26 6 0.000017982 0.000009990 0.000007655 27 1 -0.000050978 0.000014970 -0.000011599 28 1 0.000003372 0.000033388 0.000001922 29 1 0.000015909 0.000092533 -0.000013660 30 1 0.000026709 0.000077269 0.000026520 31 1 -0.000012678 -0.000007347 0.000076214 32 1 0.000002685 0.000009809 0.000050727 33 1 0.000012320 0.000022467 -0.000001206 34 1 -0.000007172 0.000015850 -0.000000882 35 1 -0.000011137 0.000003029 0.000002002 36 1 -0.000013737 -0.000001046 0.000012222 37 1 -0.000010443 -0.000006693 0.000009722 38 1 -0.000002020 -0.000004637 0.000002243 39 1 0.000004910 -0.000011987 0.000007193 40 1 -0.000003122 0.000011597 0.000033600 41 1 -0.000004902 -0.000026237 0.000010852 42 1 0.000006181 0.000029316 -0.000015106 43 1 -0.000007538 -0.000013194 0.000005375 44 1 -0.000003690 0.000007236 -0.000000055 45 1 0.000000583 0.000007456 0.000011549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267971 RMS 0.000065910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000252425 RMS 0.000038176 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= -2.09D-06 DEPred=-3.82D-06 R= 5.48D-01 SS= 1.41D+00 RLast= 3.14D-02 DXNew= 8.3154D-01 9.4107D-02 Trust test= 5.48D-01 RLast= 3.14D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00218 0.00587 0.00634 0.00714 0.00926 Eigenvalues --- 0.01063 0.01167 0.01367 0.01390 0.01427 Eigenvalues --- 0.01477 0.01521 0.01590 0.01756 0.01787 Eigenvalues --- 0.01809 0.01955 0.02029 0.02088 0.02100 Eigenvalues --- 0.02102 0.02119 0.02122 0.02124 0.02133 Eigenvalues --- 0.02141 0.02146 0.02154 0.02169 0.02196 Eigenvalues --- 0.02751 0.04297 0.04624 0.05451 0.05608 Eigenvalues --- 0.06104 0.07048 0.07111 0.07134 0.07204 Eigenvalues --- 0.07481 0.07807 0.07819 0.09212 0.12330 Eigenvalues --- 0.13309 0.15735 0.15943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16027 0.16071 0.16541 0.21426 0.21997 Eigenvalues --- 0.22024 0.22435 0.23496 0.23525 0.24314 Eigenvalues --- 0.24480 0.24610 0.24782 0.24871 0.24975 Eigenvalues --- 0.24982 0.24999 0.25006 0.25851 0.26527 Eigenvalues --- 0.27603 0.28377 0.30248 0.30776 0.31346 Eigenvalues --- 0.31707 0.33619 0.34023 0.34251 0.34342 Eigenvalues --- 0.34372 0.34396 0.34450 0.34475 0.34534 Eigenvalues --- 0.34575 0.34765 0.35129 0.35201 0.35235 Eigenvalues --- 0.35308 0.35318 0.35350 0.35392 0.35458 Eigenvalues --- 0.35498 0.35893 0.37589 0.38064 0.40363 Eigenvalues --- 0.41148 0.41381 0.41519 0.41866 0.42091 Eigenvalues --- 0.44045 0.45190 0.45289 0.45621 0.45808 Eigenvalues --- 0.46115 0.46305 0.46371 0.46912 0.49174 Eigenvalues --- 0.49900 0.67126 0.93533 0.97525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.03848382D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97260 0.16348 -0.08061 -0.02523 -0.03025 Iteration 1 RMS(Cart)= 0.00484359 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59025 -0.00003 0.00004 -0.00005 -0.00001 2.59025 R2 2.91918 -0.00008 0.00005 -0.00038 -0.00033 2.91885 R3 2.29164 0.00001 -0.00002 0.00012 0.00010 2.29174 R4 2.67226 -0.00009 0.00002 -0.00033 -0.00031 2.67195 R5 2.74557 -0.00005 0.00005 -0.00015 -0.00009 2.74548 R6 2.29177 0.00009 -0.00006 0.00015 0.00008 2.29185 R7 2.61703 -0.00002 0.00013 0.00007 0.00021 2.61724 R8 2.73515 0.00008 -0.00010 -0.00034 -0.00044 2.73471 R9 2.75985 0.00025 0.00012 0.00106 0.00118 2.76103 R10 2.89437 -0.00011 0.00005 -0.00038 -0.00033 2.89404 R11 2.71094 0.00014 -0.00002 0.00013 0.00011 2.71104 R12 2.06624 -0.00001 0.00002 -0.00005 -0.00004 2.06620 R13 2.06449 -0.00002 0.00002 -0.00006 -0.00004 2.06445 R14 2.05925 0.00006 -0.00004 0.00011 0.00007 2.05933 R15 2.64476 0.00004 -0.00019 -0.00016 -0.00034 2.64442 R16 2.43086 -0.00010 0.00005 -0.00008 -0.00002 2.43084 R17 2.85247 -0.00002 0.00003 -0.00002 0.00002 2.85249 R18 2.06596 0.00007 -0.00004 0.00017 0.00013 2.06610 R19 2.06911 0.00004 -0.00004 0.00007 0.00003 2.06913 R20 2.64175 -0.00006 0.00009 -0.00019 -0.00010 2.64165 R21 2.66061 -0.00002 0.00002 -0.00002 0.00000 2.66060 R22 2.64264 -0.00002 0.00003 -0.00003 0.00000 2.64264 R23 2.04924 -0.00005 -0.00001 -0.00005 -0.00006 2.04918 R24 2.77543 0.00000 0.00000 -0.00007 -0.00007 2.77537 R25 2.65178 -0.00002 0.00001 -0.00001 0.00000 2.65178 R26 2.65966 -0.00015 0.00011 -0.00029 -0.00018 2.65948 R27 2.64358 -0.00008 0.00003 -0.00008 -0.00006 2.64352 R28 2.85377 -0.00002 0.00002 -0.00005 -0.00003 2.85374 R29 2.63325 -0.00010 0.00004 -0.00018 -0.00014 2.63311 R30 2.05415 0.00002 -0.00001 0.00003 0.00001 2.05416 R31 2.64458 -0.00005 0.00003 -0.00006 -0.00003 2.64455 R32 2.05371 0.00001 0.00000 0.00001 0.00001 2.05372 R33 2.84962 -0.00005 0.00003 -0.00015 -0.00011 2.84951 R34 2.63592 -0.00002 0.00001 0.00001 0.00002 2.63594 R35 2.05151 -0.00001 0.00001 -0.00005 -0.00004 2.05147 R36 2.63465 -0.00010 0.00005 -0.00021 -0.00016 2.63449 R37 2.05189 0.00002 -0.00001 0.00003 0.00002 2.05191 R38 2.64357 -0.00006 0.00004 -0.00006 -0.00003 2.64355 R39 2.05198 0.00001 -0.00001 0.00002 0.00001 2.05200 R40 2.62632 0.00000 -0.00001 0.00000 -0.00001 2.62631 R41 2.05215 0.00000 0.00000 -0.00002 -0.00001 2.05213 R42 2.04934 -0.00001 0.00000 -0.00001 -0.00001 2.04933 R43 2.06509 0.00003 -0.00002 0.00006 0.00004 2.06513 R44 2.07030 0.00003 -0.00004 0.00002 -0.00002 2.07028 R45 2.06890 0.00000 0.00000 0.00004 0.00004 2.06895 R46 2.07311 0.00001 -0.00001 0.00001 0.00001 2.07311 R47 2.06708 0.00001 0.00000 0.00000 0.00000 2.06708 R48 2.06718 -0.00001 0.00001 -0.00003 -0.00002 2.06717 A1 1.85635 -0.00005 0.00004 -0.00028 -0.00024 1.85611 A2 2.22514 0.00004 -0.00009 0.00023 0.00014 2.22528 A3 2.20168 0.00001 0.00005 0.00004 0.00009 2.20177 A4 1.95181 0.00010 -0.00016 0.00022 0.00006 1.95186 A5 2.17796 -0.00008 0.00008 -0.00034 -0.00027 2.17769 A6 2.15002 -0.00001 0.00002 -0.00006 -0.00004 2.14998 A7 2.18123 -0.00006 0.00007 0.00003 0.00010 2.18132 A8 1.86765 -0.00005 0.00009 -0.00028 -0.00020 1.86745 A9 2.23388 0.00011 -0.00015 0.00019 0.00004 2.23391 A10 1.78396 0.00001 -0.00003 0.00005 0.00001 1.78397 A11 1.86351 0.00002 -0.00021 -0.00017 -0.00038 1.86313 A12 2.00375 -0.00003 -0.00003 0.00008 0.00005 2.00381 A13 1.94171 0.00004 0.00012 0.00012 0.00025 1.94195 A14 2.04706 0.00000 0.00010 0.00007 0.00018 2.04723 A15 1.81971 -0.00004 0.00001 -0.00016 -0.00015 1.81957 A16 1.94883 -0.00001 -0.00008 -0.00002 -0.00010 1.94873 A17 2.15288 -0.00005 -0.00010 -0.00028 -0.00038 2.15251 A18 2.17530 0.00006 0.00013 0.00022 0.00035 2.17565 A19 1.92777 -0.00005 0.00006 -0.00033 -0.00027 1.92750 A20 1.92127 0.00000 0.00005 0.00004 0.00009 1.92135 A21 1.87515 -0.00009 0.00018 -0.00047 -0.00029 1.87486 A22 1.89899 0.00003 -0.00010 0.00042 0.00032 1.89930 A23 1.91911 0.00007 -0.00009 0.00040 0.00031 1.91943 A24 1.92164 0.00003 -0.00010 -0.00006 -0.00015 1.92149 A25 1.92609 -0.00006 -0.00001 -0.00001 -0.00001 1.92607 A26 1.92294 0.00000 0.00013 -0.00005 0.00009 1.92302 A27 1.77475 0.00004 0.00003 0.00021 0.00024 1.77499 A28 1.95465 -0.00005 0.00007 -0.00070 -0.00062 1.95402 A29 1.92612 0.00004 -0.00013 0.00073 0.00060 1.92672 A30 1.96765 -0.00002 0.00004 -0.00036 -0.00032 1.96733 A31 1.93591 0.00000 -0.00006 0.00048 0.00041 1.93632 A32 1.90253 0.00000 0.00005 -0.00029 -0.00024 1.90229 A33 2.07344 -0.00002 0.00029 -0.00013 0.00016 2.07360 A34 2.09267 0.00006 -0.00025 0.00017 -0.00009 2.09259 A35 2.11700 -0.00004 -0.00004 -0.00004 -0.00007 2.11692 A36 2.11365 0.00000 0.00001 -0.00005 -0.00004 2.11361 A37 2.06970 -0.00002 0.00008 0.00002 0.00010 2.06980 A38 2.09983 0.00002 -0.00009 0.00003 -0.00006 2.09977 A39 1.97385 0.00005 -0.00007 0.00019 0.00012 1.97397 A40 2.12449 -0.00004 0.00006 -0.00012 -0.00006 2.12443 A41 2.18483 -0.00002 0.00001 -0.00008 -0.00006 2.18477 A42 2.10051 0.00008 -0.00008 0.00026 0.00018 2.10069 A43 2.10680 -0.00005 0.00005 -0.00015 -0.00010 2.10670 A44 2.07587 -0.00004 0.00003 -0.00011 -0.00008 2.07579 A45 2.05646 0.00001 0.00002 0.00005 0.00007 2.05653 A46 2.10742 0.00001 -0.00003 0.00003 0.00000 2.10742 A47 2.11926 -0.00002 0.00001 -0.00008 -0.00007 2.11919 A48 2.11112 0.00001 -0.00004 0.00004 0.00000 2.11112 A49 2.08718 0.00000 0.00001 -0.00001 0.00000 2.08718 A50 2.08488 -0.00001 0.00003 -0.00003 0.00000 2.08488 A51 2.12681 -0.00001 0.00003 -0.00010 -0.00007 2.12673 A52 2.08435 -0.00001 0.00002 -0.00003 0.00000 2.08434 A53 2.07203 0.00002 -0.00005 0.00013 0.00008 2.07211 A54 2.04117 0.00003 0.00001 0.00010 0.00011 2.04128 A55 2.13424 0.00002 -0.00002 0.00012 0.00009 2.13433 A56 2.10757 -0.00005 0.00001 -0.00021 -0.00020 2.10737 A57 2.10343 0.00003 -0.00003 0.00010 0.00007 2.10350 A58 2.09635 0.00000 -0.00001 0.00002 0.00001 2.09636 A59 2.08341 -0.00003 0.00004 -0.00012 -0.00008 2.08332 A60 2.09679 0.00000 0.00000 -0.00001 0.00000 2.09679 A61 2.08863 0.00001 -0.00002 0.00007 0.00004 2.08868 A62 2.09776 -0.00001 0.00002 -0.00006 -0.00004 2.09772 A63 2.08956 -0.00003 0.00003 -0.00011 -0.00008 2.08948 A64 2.09693 0.00001 0.00000 0.00002 0.00003 2.09696 A65 2.09669 0.00002 -0.00003 0.00008 0.00005 2.09674 A66 2.10078 0.00003 -0.00003 0.00010 0.00008 2.10086 A67 2.09463 -0.00002 0.00001 -0.00008 -0.00007 2.09456 A68 2.08778 -0.00001 0.00002 -0.00002 -0.00001 2.08777 A69 2.09994 0.00001 -0.00001 0.00002 0.00002 2.09996 A70 2.07647 -0.00002 0.00001 0.00000 0.00001 2.07648 A71 2.10677 0.00000 0.00000 -0.00003 -0.00003 2.10675 A72 1.93250 0.00001 -0.00001 0.00003 0.00002 1.93252 A73 1.95161 0.00002 -0.00010 0.00006 -0.00003 1.95157 A74 1.93251 -0.00004 0.00009 -0.00016 -0.00008 1.93243 A75 1.88490 -0.00001 0.00004 0.00015 0.00020 1.88509 A76 1.89232 0.00000 0.00004 -0.00013 -0.00009 1.89223 A77 1.86753 0.00001 -0.00007 0.00005 -0.00001 1.86752 A78 1.94013 -0.00002 0.00002 -0.00009 -0.00007 1.94006 A79 1.94409 0.00001 -0.00001 0.00003 0.00002 1.94411 A80 1.94492 0.00000 0.00001 -0.00003 -0.00002 1.94490 A81 1.87434 0.00001 -0.00001 0.00003 0.00002 1.87436 A82 1.87022 0.00001 -0.00001 0.00001 0.00000 1.87022 A83 1.88678 0.00000 0.00000 0.00005 0.00005 1.88683 D1 0.11761 0.00004 0.00086 0.00121 0.00206 0.11968 D2 -3.11037 0.00002 -0.00008 -0.00102 -0.00110 -3.11146 D3 -3.02773 -0.00001 -0.00025 -0.00046 -0.00070 -3.02843 D4 0.02748 -0.00003 -0.00118 -0.00268 -0.00386 0.02362 D5 -0.16219 -0.00004 -0.00089 -0.00155 -0.00245 -0.16463 D6 1.87825 0.00002 -0.00085 -0.00147 -0.00231 1.87594 D7 -2.39766 -0.00003 -0.00098 -0.00173 -0.00271 -2.40037 D8 2.98308 0.00001 0.00019 0.00008 0.00027 2.98336 D9 -1.25966 0.00007 0.00024 0.00017 0.00041 -1.25926 D10 0.74761 0.00003 0.00010 -0.00009 0.00001 0.74762 D11 3.09119 -0.00005 -0.00031 -0.00256 -0.00287 3.08832 D12 -0.02091 -0.00001 -0.00048 -0.00033 -0.00081 -0.02172 D13 0.03437 -0.00003 0.00060 -0.00036 0.00025 0.03462 D14 -3.07773 0.00001 0.00044 0.00187 0.00230 -3.07543 D15 -1.03994 0.00001 0.00082 0.00276 0.00359 -1.03635 D16 1.05749 0.00003 0.00077 0.00309 0.00386 1.06135 D17 -3.13315 0.00001 0.00079 0.00276 0.00355 -3.12961 D18 2.00581 0.00000 -0.00022 0.00030 0.00008 2.00589 D19 -2.17996 0.00001 -0.00027 0.00063 0.00036 -2.17960 D20 -0.08741 0.00000 -0.00026 0.00030 0.00004 -0.08737 D21 -0.09484 -0.00002 -0.00015 -0.00078 -0.00093 -0.09578 D22 -3.12207 -0.00003 0.00031 -0.00013 0.00018 -3.12189 D23 3.07741 0.00003 -0.00033 0.00154 0.00120 3.07862 D24 0.05019 0.00002 0.00013 0.00219 0.00231 0.05250 D25 0.15692 0.00004 0.00062 0.00145 0.00207 0.15899 D26 -3.10079 0.00004 0.00013 0.00075 0.00089 -3.09991 D27 -1.82644 -0.00001 0.00082 0.00157 0.00240 -1.82405 D28 1.19903 -0.00001 0.00034 0.00087 0.00121 1.20024 D29 2.36459 0.00001 0.00063 0.00163 0.00226 2.36685 D30 -0.89312 0.00001 0.00014 0.00094 0.00108 -0.89204 D31 2.23609 -0.00002 -0.00084 -0.00151 -0.00235 2.23374 D32 -2.11416 0.00002 -0.00093 -0.00149 -0.00242 -2.11657 D33 0.10818 0.00001 -0.00071 -0.00143 -0.00215 0.10603 D34 -2.13941 -0.00002 0.00090 0.00164 0.00254 -2.13687 D35 2.03871 0.00001 0.00080 0.00228 0.00308 2.04179 D36 -0.08424 0.00002 0.00078 0.00262 0.00340 -0.08084 D37 2.04860 0.00000 0.00088 0.00145 0.00233 2.05093 D38 -0.05647 0.00002 0.00078 0.00209 0.00287 -0.05360 D39 -2.17942 0.00004 0.00076 0.00243 0.00319 -2.17623 D40 -0.10690 -0.00002 0.00064 0.00137 0.00201 -0.10489 D41 -2.21197 0.00000 0.00054 0.00201 0.00255 -2.20942 D42 1.94827 0.00001 0.00052 0.00235 0.00287 1.95114 D43 1.95735 -0.00001 -0.00032 -0.00023 -0.00054 1.95681 D44 -1.19774 -0.00001 0.00005 -0.00040 -0.00036 -1.19810 D45 -1.05498 -0.00002 0.00022 0.00053 0.00075 -1.05423 D46 2.07311 -0.00002 0.00058 0.00035 0.00094 2.07405 D47 -0.06179 0.00000 0.00049 0.00088 0.00137 -0.06042 D48 -0.01575 -0.00002 -0.00003 0.00012 0.00009 -0.01566 D49 3.13248 -0.00002 0.00003 0.00019 0.00022 3.13270 D50 0.08020 0.00003 -0.00040 -0.00095 -0.00135 0.07885 D51 -3.06829 0.00003 -0.00047 -0.00102 -0.00149 -3.06978 D52 2.17613 -0.00001 -0.00028 -0.00182 -0.00210 2.17403 D53 -0.97237 -0.00002 -0.00034 -0.00190 -0.00224 -0.97460 D54 -1.96791 -0.00003 -0.00024 -0.00211 -0.00235 -1.97026 D55 1.16678 -0.00003 -0.00030 -0.00218 -0.00248 1.16430 D56 3.11400 0.00000 0.00024 0.00014 0.00038 3.11438 D57 -0.03131 0.00001 -0.00005 0.00053 0.00048 -0.03082 D58 -0.01390 0.00000 -0.00013 0.00031 0.00019 -0.01371 D59 3.12398 0.00000 -0.00042 0.00071 0.00029 3.12428 D60 -3.12917 0.00000 -0.00036 0.00000 -0.00035 -3.12952 D61 0.03465 0.00000 -0.00038 -0.00021 -0.00059 0.03406 D62 -0.00142 0.00001 0.00002 -0.00018 -0.00016 -0.00158 D63 -3.12079 0.00000 0.00000 -0.00039 -0.00040 -3.12119 D64 0.01846 0.00000 0.00011 -0.00011 0.00000 0.01846 D65 -3.11371 0.00000 -0.00001 0.00006 0.00005 -3.11366 D66 -3.11936 -0.00001 0.00040 -0.00051 -0.00011 -3.11947 D67 0.03166 -0.00001 0.00029 -0.00035 -0.00006 0.03160 D68 3.11894 0.00001 0.00078 0.00269 0.00347 3.12240 D69 -0.01877 0.00001 0.00076 0.00295 0.00371 -0.01506 D70 -0.01519 0.00001 0.00085 0.00277 0.00362 -0.01158 D71 3.13028 0.00002 0.00083 0.00303 0.00386 3.13414 D72 -3.13826 0.00000 -0.00002 0.00016 0.00015 -3.13811 D73 0.00033 0.00000 0.00000 0.00022 0.00023 0.00055 D74 -0.00048 0.00000 0.00000 -0.00009 -0.00009 -0.00057 D75 3.13810 0.00000 0.00002 -0.00003 -0.00001 3.13809 D76 3.13785 0.00000 0.00002 -0.00016 -0.00014 3.13771 D77 -0.00196 0.00000 -0.00001 0.00007 0.00006 -0.00190 D78 0.00009 0.00000 0.00000 0.00010 0.00010 0.00019 D79 -3.13972 0.00001 -0.00003 0.00032 0.00030 -3.13942 D80 -0.00820 0.00000 0.00002 -0.00022 -0.00020 -0.00841 D81 3.12978 -0.00001 0.00001 -0.00032 -0.00031 3.12947 D82 3.12389 0.00000 0.00013 -0.00038 -0.00025 3.12364 D83 -0.02131 -0.00001 0.00013 -0.00048 -0.00035 -0.02166 D84 1.50145 -0.00001 -0.00012 -0.00140 -0.00152 1.49993 D85 -2.69214 0.00000 -0.00012 -0.00140 -0.00152 -2.69367 D86 -0.58348 0.00000 -0.00012 -0.00134 -0.00146 -0.58494 D87 -1.63037 -0.00001 -0.00024 -0.00123 -0.00147 -1.63185 D88 0.45922 0.00000 -0.00024 -0.00123 -0.00148 0.45774 D89 2.56788 0.00000 -0.00025 -0.00117 -0.00141 2.56647 D90 -0.00706 0.00000 -0.00013 0.00036 0.00023 -0.00683 D91 3.13651 0.00000 0.00001 0.00009 0.00010 3.13661 D92 3.13814 0.00001 -0.00012 0.00045 0.00033 3.13847 D93 -0.00148 0.00001 0.00001 0.00019 0.00020 -0.00128 D94 0.01177 -0.00001 0.00011 -0.00015 -0.00005 0.01172 D95 3.13150 0.00000 0.00013 0.00006 0.00019 3.13169 D96 -3.13178 0.00000 -0.00003 0.00011 0.00009 -3.13170 D97 -0.01205 0.00000 0.00000 0.00033 0.00032 -0.01173 D98 -2.94058 0.00000 0.00090 0.00335 0.00425 -2.93633 D99 -0.83773 0.00001 0.00088 0.00361 0.00449 -0.83324 D100 1.24312 0.00002 0.00079 0.00361 0.00440 1.24752 D101 0.22407 0.00000 0.00088 0.00312 0.00400 0.22807 D102 2.32692 0.00001 0.00086 0.00338 0.00424 2.33116 D103 -1.87541 0.00001 0.00077 0.00338 0.00415 -1.87126 D104 0.00018 0.00000 0.00000 0.00006 0.00006 0.00024 D105 3.14089 0.00000 0.00002 -0.00001 0.00001 3.14089 D106 -3.13842 0.00000 -0.00002 0.00000 -0.00002 -3.13844 D107 0.00228 0.00000 -0.00001 -0.00007 -0.00007 0.00221 D108 0.00051 0.00000 0.00000 -0.00003 -0.00003 0.00048 D109 3.14149 0.00000 0.00002 -0.00020 -0.00018 3.14131 D110 -3.14019 0.00000 -0.00002 0.00004 0.00002 -3.14017 D111 0.00079 0.00000 0.00000 -0.00014 -0.00013 0.00066 D112 -0.00090 0.00000 0.00001 0.00003 0.00004 -0.00086 D113 3.14049 0.00000 0.00002 -0.00022 -0.00020 3.14029 D114 3.14130 0.00000 -0.00002 0.00021 0.00019 3.14149 D115 -0.00050 0.00000 -0.00001 -0.00004 -0.00005 -0.00054 D116 0.00060 0.00000 -0.00001 -0.00006 -0.00007 0.00052 D117 3.14037 -0.00001 0.00002 -0.00030 -0.00027 3.14010 D118 -3.14079 0.00000 -0.00002 0.00018 0.00016 -3.14063 D119 -0.00101 0.00000 0.00001 -0.00005 -0.00004 -0.00105 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.031723 0.001800 NO RMS Displacement 0.004843 0.001200 NO Predicted change in Energy=-1.362556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522148 -2.477677 -0.228351 2 7 0 2.838474 -2.097751 -0.186345 3 6 0 2.977461 -0.699851 -0.025819 4 8 0 4.033358 -0.115242 0.093303 5 6 0 0.694074 -1.174101 -0.255560 6 7 0 1.699464 -0.167169 0.008083 7 8 0 1.079907 -3.606727 -0.248223 8 6 0 3.965785 -3.014229 -0.185709 9 8 0 0.156533 -1.044873 -1.607999 10 7 0 -1.227152 -0.840568 -1.564387 11 6 0 -0.545486 -1.181320 0.643780 12 6 0 1.433798 1.236713 0.137226 13 6 0 0.870392 1.918076 -0.945570 14 6 0 -1.645884 -0.896254 -0.349380 15 6 0 -3.062155 -0.704555 -0.011161 16 6 0 0.561776 3.279391 -0.860934 17 6 0 0.856064 3.942636 0.335056 18 6 0 1.428600 3.263987 1.408905 19 6 0 1.726051 1.898008 1.345342 20 6 0 -3.491448 -0.794088 1.321820 21 6 0 -4.836407 -0.616713 1.646343 22 6 0 -5.768542 -0.348305 0.645026 23 6 0 -5.349379 -0.258198 -0.686559 24 6 0 -4.010442 -0.433661 -1.015132 25 6 0 2.357355 1.191200 2.518214 26 6 0 -0.079714 3.999304 -2.023143 27 1 0 3.912176 -3.684810 0.676231 28 1 0 3.962678 -3.613425 -1.099174 29 1 0 4.874040 -2.414214 -0.134642 30 1 0 -0.482686 -0.426820 1.432552 31 1 0 -0.678111 -2.166516 1.102786 32 1 0 0.678286 1.369286 -1.860887 33 1 0 0.638525 5.003601 0.427966 34 1 0 1.651179 3.804907 2.324852 35 1 0 -2.776761 -1.005482 2.111148 36 1 0 -5.153542 -0.689612 2.682259 37 1 0 -6.815632 -0.210456 0.897445 38 1 0 -6.071640 -0.050524 -1.470447 39 1 0 -3.679711 -0.366349 -2.045732 40 1 0 2.311099 1.813516 3.415340 41 1 0 1.857354 0.241636 2.738559 42 1 0 3.407304 0.959719 2.311584 43 1 0 -1.171482 3.894346 -2.000038 44 1 0 0.146395 5.069349 -2.003482 45 1 0 0.262922 3.596955 -2.980916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370701 0.000000 3 C 2.306430 1.413934 0.000000 4 O 3.462764 2.331586 1.212797 0.000000 5 C 1.544590 2.335887 2.343406 3.520470 0.000000 6 N 2.329332 2.249954 1.384982 2.336027 1.447145 7 O 1.212735 2.318058 3.478520 4.585846 2.463045 8 C 2.502212 1.452847 2.521645 2.913166 3.754337 9 O 2.412729 3.212858 3.252686 4.334561 1.461075 10 N 3.467532 4.473122 4.479483 5.563004 2.348485 11 C 2.591576 3.602796 3.618195 4.733430 1.531461 12 C 3.733383 3.632693 2.481886 2.930431 2.552155 13 C 4.501315 4.536148 3.484139 3.901026 3.173131 14 C 3.542877 4.645389 4.638813 5.749760 2.358263 15 C 4.920059 6.065402 6.039636 7.120710 3.793345 16 C 5.870802 5.878102 4.729411 4.948332 4.496396 17 C 6.479315 6.378721 5.116957 5.159460 5.153258 18 C 5.971271 5.768952 4.491038 4.464837 4.796519 19 C 4.654536 4.421498 3.192959 3.308239 3.614653 20 C 5.511230 6.636415 6.608464 7.654593 4.489001 21 C 6.885412 8.028450 7.991219 9.018655 5.874873 22 C 7.645337 8.822271 8.778735 9.820182 6.577112 23 C 7.235602 8.406849 8.364682 9.416177 6.127640 24 C 5.950343 7.096741 7.062605 8.126054 4.822621 25 C 4.658524 4.285244 3.229971 3.224278 4.006866 26 C 6.909307 7.004550 5.951276 6.190816 5.521522 27 H 2.826247 2.101340 3.205705 3.618882 4.186655 28 H 2.829212 2.096273 3.257553 3.696523 4.164824 29 H 3.353802 2.060668 2.558885 2.458449 4.361722 30 H 3.314208 4.054990 3.764839 4.720734 2.189273 31 H 2.590346 3.746059 4.097324 5.236862 2.170918 32 H 4.263379 4.414844 3.596527 4.156825 3.007680 33 H 7.561817 7.459649 6.181093 6.151378 6.215649 34 H 6.782799 6.523585 5.251431 5.101192 5.689033 35 H 5.110894 6.164608 6.145821 7.158348 4.204336 36 H 7.498912 8.607210 8.570123 9.561994 6.562022 37 H 8.713569 9.896375 9.848685 10.879168 7.658571 38 H 8.068426 9.232019 9.186665 10.225483 6.965146 39 H 5.900841 6.995842 6.964856 8.008119 4.794494 40 H 5.684476 5.343058 4.313077 4.209776 5.001613 41 H 4.038513 3.871743 3.127751 3.443796 3.510311 42 H 4.671271 3.988902 2.898688 2.543276 4.301748 43 H 7.141232 7.434679 6.497531 6.895595 5.675619 44 H 7.874096 7.868710 6.723820 6.810652 6.506600 45 H 6.787004 6.846369 5.879104 6.119430 5.511481 6 7 8 9 10 6 N 0.000000 7 O 3.504298 0.000000 8 C 3.644107 2.946737 0.000000 9 O 2.400567 3.043798 4.517928 0.000000 10 N 3.389869 3.834899 5.795874 1.399367 0.000000 11 C 2.544094 3.052896 4.939552 2.362616 2.335976 12 C 1.434622 4.871624 4.958402 3.143699 3.780375 13 C 2.438250 5.572579 5.872519 3.118890 3.520333 14 C 3.442485 3.845365 6.000286 2.203388 1.286344 15 C 4.791886 5.063149 7.399798 3.609108 2.407955 16 C 3.732065 6.932713 7.186992 4.406993 4.546336 17 C 4.208175 7.575170 7.638032 5.398153 5.552181 18 C 3.715980 7.076325 6.956730 5.411667 5.721963 19 C 2.460473 5.767067 5.611648 4.454903 4.968675 20 C 5.391150 5.592250 7.925402 4.685563 3.668704 21 C 6.753044 6.894370 9.305003 5.975241 4.835868 22 C 7.497308 7.636522 10.126915 6.377134 5.074254 23 C 7.083573 7.262266 9.727222 5.637640 4.254703 24 C 5.806980 6.047161 8.424220 4.253088 2.866000 25 C 2.928949 5.683762 5.252035 5.183557 5.800379 26 C 4.964962 7.895997 8.302521 5.066742 4.995141 27 H 4.209075 2.980346 1.093387 5.127556 6.286714 28 H 4.269055 3.005749 1.092458 4.619859 5.902499 29 H 3.891980 3.978748 1.089749 5.128426 6.461044 30 H 2.618838 3.921544 5.394660 3.167892 3.115615 31 H 3.293726 2.643872 4.893323 3.050093 3.028762 32 H 2.626128 5.246207 5.729666 2.482809 2.932927 33 H 5.295164 8.648110 8.702463 6.400118 6.450158 34 H 4.598602 7.866345 7.626331 6.420409 6.707564 35 H 5.016198 5.216033 7.400848 4.736858 3.992248 36 H 7.374813 7.480185 9.838253 6.835892 5.785614 37 H 8.561524 8.671029 11.192556 7.455507 6.139117 38 H 7.911367 8.079915 10.544383 6.308549 4.909384 39 H 5.761367 6.032002 8.302082 3.920303 2.543938 40 H 3.988310 6.657069 6.246012 6.168183 6.660411 41 H 2.765420 4.933071 4.857724 4.841535 5.403766 42 H 3.081024 5.729033 4.726588 5.472571 6.304155 43 H 5.363841 8.025192 8.798392 5.129639 4.755239 44 H 5.820614 8.900937 9.123391 6.127007 6.083301 45 H 5.016612 7.747781 8.076641 4.841775 4.890652 11 12 13 14 15 11 C 0.000000 12 C 3.165603 0.000000 13 C 3.759920 1.397902 0.000000 14 C 1.509472 3.777667 3.821981 0.000000 15 C 2.643837 4.899401 4.818324 1.468661 0.000000 16 C 4.836128 2.435012 1.398423 4.750944 5.452231 17 C 5.321144 2.773975 2.395632 5.490269 6.088406 18 C 4.923737 2.393123 2.768867 5.463664 6.158961 19 C 3.890286 1.407931 2.445575 4.695735 5.616080 20 C 3.047684 5.457606 5.614494 2.491877 1.403263 21 C 4.442512 6.710297 6.760970 3.773657 2.429610 22 C 5.289067 7.392147 7.193186 4.276143 2.807494 23 C 5.069452 6.994632 6.594605 3.773153 2.426271 24 C 3.913682 5.810149 5.418307 2.499671 1.407334 25 C 4.191519 2.554238 3.838907 5.348502 6.273971 26 C 5.845364 3.819662 2.528907 5.405632 5.921935 27 H 5.112657 5.536630 6.578375 6.302377 7.615492 28 H 5.410782 5.607830 6.339032 6.277035 7.680727 29 H 5.612240 5.023788 5.954455 6.697741 8.119198 30 H 1.093332 2.849232 3.603446 2.179146 2.969024 31 H 1.094938 4.120004 4.824678 2.158457 3.010295 32 H 3.778434 2.140286 1.084380 3.580376 4.659743 33 H 6.300929 3.860886 3.385385 6.374251 6.816958 34 H 5.702087 3.380620 3.855570 6.334277 6.928761 35 H 2.676318 5.162617 5.585020 2.710168 2.162453 36 H 5.062742 7.319902 7.499931 4.640819 3.410078 37 H 6.349933 8.409835 8.185494 5.362013 3.893364 38 H 6.023872 7.782878 7.234825 4.643206 3.407971 39 H 4.209634 5.786457 5.208876 2.700900 2.152960 40 H 4.981031 3.442150 4.593921 6.097023 6.852259 41 H 3.490923 2.817182 4.166215 4.806541 5.714701 42 H 4.794806 2.949456 4.238328 6.005004 7.072401 43 H 5.757085 4.291665 3.030972 5.089163 5.355387 44 H 6.823309 4.574837 3.402039 6.444900 6.899428 45 H 6.051764 4.082218 2.707450 5.545940 6.195044 16 17 18 19 20 16 C 0.000000 17 C 1.398890 0.000000 18 C 2.429772 1.393382 0.000000 19 C 2.851563 2.440914 1.399435 0.000000 20 C 6.147054 6.504700 6.378278 5.871135 0.000000 21 C 7.113821 7.410220 7.373366 7.034221 1.394880 22 C 7.449901 7.898966 8.088944 7.855271 2.417009 23 C 6.891060 7.562951 7.920718 7.670695 2.787951 24 C 5.892005 6.682654 7.009404 6.626905 2.420869 25 C 4.359276 3.819745 2.527766 1.507896 6.291361 26 C 1.510137 2.537715 3.820295 4.361528 6.767962 27 H 7.879604 8.223999 7.415574 6.032803 7.974127 28 H 7.689851 8.294705 7.746664 6.430712 8.329097 29 H 7.179155 7.534872 6.818765 5.540347 8.644506 30 H 4.481851 4.699883 4.156397 3.207951 3.033116 31 H 5.920425 6.345459 5.832865 4.728550 3.137897 32 H 2.159162 3.387610 3.852843 3.414273 5.674195 33 H 2.154078 1.087015 2.147723 3.415992 7.174179 34 H 3.407668 2.147199 1.086782 2.145067 6.971617 35 H 6.191869 6.390289 6.033786 5.412211 1.085589 36 H 7.808461 7.942446 7.783121 7.470737 2.150411 37 H 8.348478 8.741817 8.961066 8.809459 3.401605 38 H 7.447285 8.197454 8.690814 8.516421 3.873891 39 H 5.717113 6.693935 7.156025 6.771186 3.399825 40 H 4.847210 4.017266 2.628394 2.152745 6.697162 41 H 4.884959 4.525130 3.329627 2.168377 5.629348 42 H 4.852091 4.394688 3.168557 2.154210 7.186672 43 H 2.163310 3.092885 4.333436 4.855165 6.196644 44 H 2.163771 2.691073 4.067894 4.875176 7.659727 45 H 2.164367 3.386294 4.554141 4.872749 7.203478 21 22 23 24 25 21 C 0.000000 22 C 1.394114 0.000000 23 C 2.415389 1.398905 0.000000 24 C 2.792700 2.419572 1.389784 0.000000 25 C 7.468528 8.479924 8.471427 7.461471 0.000000 26 C 7.576204 7.640916 6.905227 6.009816 5.869299 27 H 9.321590 10.239606 9.968715 8.729178 5.439287 28 H 9.692370 10.411526 9.906675 8.584206 6.224707 29 H 10.034725 10.869242 10.462855 9.145047 5.135207 30 H 4.363101 5.344776 5.310722 4.293747 3.444196 31 H 4.470880 5.424751 5.353894 4.311936 4.742546 32 H 6.830570 7.126802 6.352991 5.094123 4.693347 33 H 7.940229 8.351079 8.048832 7.297893 4.675245 34 H 7.880347 8.667367 8.636275 7.821439 2.714321 35 H 2.146934 3.395902 3.873495 3.409191 5.599130 36 H 1.085823 2.155234 3.401971 3.878517 7.744542 37 H 2.154814 1.085870 2.158992 3.402479 9.419937 38 H 3.400110 2.157722 1.085941 2.145377 9.407404 39 H 3.877118 3.406423 2.155653 1.084458 7.726689 40 H 7.753851 8.810716 8.933113 8.039949 1.092819 41 H 6.836383 7.930019 7.994891 6.998376 1.095547 42 H 8.419409 9.417244 9.335507 8.248122 1.094839 43 H 6.861299 6.791864 6.035203 5.268907 6.338319 44 H 8.395286 8.447014 7.766632 6.967012 6.354063 45 H 8.072774 8.067905 7.184999 6.194499 6.357259 26 27 28 29 30 26 C 0.000000 27 H 9.070138 0.000000 28 H 8.668811 1.777558 0.000000 29 H 8.321017 1.788048 1.788578 0.000000 30 H 5.629812 5.522801 6.027051 5.924555 0.000000 31 H 6.938793 4.853648 5.336581 5.693766 1.781426 32 H 2.741876 6.514515 6.016215 5.907550 3.926906 33 H 2.744525 9.287999 9.361372 8.560380 5.635227 34 H 4.683892 7.995369 8.491092 7.423841 4.822561 35 H 7.029531 7.347085 7.907438 8.097090 2.461325 36 H 8.358856 9.756157 10.293366 10.557537 4.842285 37 H 8.463126 11.278560 11.477745 11.940276 6.359194 38 H 7.253259 10.839411 10.654559 11.277381 6.309152 39 H 5.658570 8.721124 8.357366 9.000704 4.724731 40 H 6.330146 6.348051 7.249844 6.086439 4.093384 41 H 6.367582 4.887992 5.832845 4.940569 2.761934 42 H 6.339419 4.949841 5.731959 4.418004 4.222228 43 H 1.097045 9.510499 9.139900 8.934538 5.561438 44 H 1.093850 9.899357 9.527453 9.046928 6.512292 45 H 1.093898 8.928375 8.319779 8.093073 6.018754 31 32 33 34 35 31 H 0.000000 32 H 4.808853 0.000000 33 H 7.321168 4.295192 0.000000 34 H 6.525100 4.939553 2.461811 0.000000 35 H 2.601754 5.775286 7.113815 6.541572 0.000000 36 H 4.970459 7.673946 8.428674 8.162883 2.464757 37 H 6.444959 8.140195 9.108856 9.478793 4.291575 38 H 6.339488 6.908676 8.612460 9.429241 4.959435 39 H 4.707799 4.694543 7.321387 8.057281 4.301565 40 H 5.488529 5.540938 4.679589 2.364381 5.961039 41 H 3.860510 4.880235 5.431454 3.593127 4.839832 42 H 5.284426 5.002479 5.250442 3.343538 6.491906 43 H 6.826784 3.133198 3.225178 5.165277 6.594474 44 H 7.917478 3.740816 2.481623 4.753700 7.898012 45 H 7.125992 2.527746 3.706779 5.488322 7.506745 36 37 38 39 40 36 H 0.000000 37 H 2.485496 0.000000 38 H 4.300733 2.487170 0.000000 39 H 4.962920 4.303556 2.480327 0.000000 40 H 7.907207 9.681605 9.880075 8.394339 0.000000 41 H 7.072698 8.877768 8.981650 7.342900 1.770515 42 H 8.726155 10.386410 10.255473 8.424396 1.774517 43 H 7.667684 7.556536 6.313004 4.944373 6.766428 44 H 9.122013 9.206603 8.072248 6.647382 6.682067 45 H 8.932205 8.924348 7.464067 5.668042 6.948941 41 42 43 44 45 41 H 0.000000 42 H 1.760765 0.000000 43 H 6.706000 6.940274 0.000000 44 H 6.980053 6.792819 1.765628 0.000000 45 H 6.820027 6.697217 1.762974 1.771130 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 1.491146 -2.497402 -0.230067 2 7 0 2.812152 -2.131991 -0.214682 3 6 0 2.969447 -0.734065 -0.072305 4 8 0 4.033680 -0.160188 0.022292 5 6 0 0.677319 -1.184897 -0.257918 6 7 0 1.698237 -0.186576 -0.022734 7 8 0 1.036064 -3.621513 -0.229706 8 6 0 3.929018 -3.061134 -0.222839 9 8 0 0.118219 -1.064573 -1.602413 10 7 0 -1.262154 -0.844114 -1.537641 11 6 0 -0.546694 -1.168088 0.662345 12 6 0 1.450491 1.221574 0.095064 13 6 0 0.876298 1.897245 -0.985631 14 6 0 -1.660656 -0.881580 -0.315155 15 6 0 -3.068714 -0.670091 0.044858 16 6 0 0.584377 3.262828 -0.911122 17 6 0 0.906440 3.935903 0.272152 18 6 0 1.489639 3.262743 1.343716 19 6 0 1.770705 1.892857 1.290518 20 6 0 -3.476136 -0.739973 1.385854 21 6 0 -4.813291 -0.543766 1.731126 22 6 0 -5.759350 -0.275913 0.742803 23 6 0 -5.362026 -0.205327 -0.596632 24 6 0 -4.030939 -0.399598 -0.945872 25 6 0 2.414038 1.191972 2.460404 26 6 0 -0.068811 3.977049 -2.070322 27 1 0 3.882670 -3.721473 0.647391 28 1 0 3.903617 -3.670342 -1.129308 29 1 0 4.844649 -2.470933 -0.193954 30 1 0 -0.462012 -0.405656 1.441383 31 1 0 -0.682436 -2.146570 1.134611 32 1 0 0.662468 1.340561 -1.891312 33 1 0 0.702367 5.000232 0.356774 34 1 0 1.733858 3.811219 2.249600 35 1 0 -2.750467 -0.950701 2.165278 36 1 0 -5.113470 -0.601580 2.773029 37 1 0 -6.800370 -0.123406 1.011379 38 1 0 -6.095216 0.001828 -1.370445 39 1 0 -3.717139 -0.347466 -1.982627 40 1 0 2.390065 1.824676 3.351114 41 1 0 1.907316 0.250642 2.699889 42 1 0 3.457655 0.946320 2.238615 43 1 0 -1.161128 3.884745 -2.027519 44 1 0 0.169521 5.044613 -2.066563 45 1 0 0.252898 3.560251 -3.029174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692876 0.1625422 0.1223443 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 2319.1042996899 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) = -1163.53066615 A.U. after 9 cycles Convg = 0.8499D-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 -0.000051158 -0.000114194 -0.000126058 2 7 0.000004402 0.000063812 0.000039256 3 6 -0.000046472 0.000065294 0.000169178 4 8 0.000023327 -0.000048141 -0.000067361 5 6 -0.000016313 -0.000078853 0.000113675 6 7 0.000049870 -0.000021831 -0.000123037 7 8 0.000038814 0.000083837 0.000070412 8 6 0.000021788 -0.000078786 -0.000029949 9 8 0.000041632 0.000000822 -0.000122195 10 7 -0.000076044 0.000019838 0.000126451 11 6 0.000001438 -0.000081212 -0.000120829 12 6 -0.000006880 0.000102113 0.000086359 13 6 -0.000002822 0.000016939 -0.000015277 14 6 0.000064624 0.000012112 -0.000073783 15 6 -0.000031856 -0.000002158 0.000006661 16 6 0.000000657 0.000006065 0.000028385 17 6 0.000006514 -0.000060750 -0.000013988 18 6 -0.000001844 -0.000017406 -0.000018117 19 6 0.000001950 0.000011935 -0.000029444 20 6 -0.000056043 0.000012652 -0.000038905 21 6 0.000021210 -0.000001592 -0.000031102 22 6 0.000018163 -0.000001036 -0.000022173 23 6 -0.000000055 -0.000006499 0.000050905 24 6 0.000028968 -0.000009345 0.000043894 25 6 -0.000008145 0.000016250 -0.000033519 26 6 0.000007753 0.000005204 0.000007658 27 1 -0.000022131 -0.000004261 -0.000021715 28 1 -0.000003844 0.000004027 0.000002326 29 1 0.000019231 0.000047606 0.000005364 30 1 -0.000000772 0.000056948 0.000027194 31 1 -0.000007276 0.000001193 0.000029691 32 1 0.000006201 -0.000009147 0.000023415 33 1 0.000001450 0.000015495 -0.000000773 34 1 -0.000009757 0.000005318 0.000001643 35 1 0.000005670 -0.000001633 0.000011974 36 1 -0.000002247 -0.000002929 0.000010702 37 1 -0.000005272 -0.000002929 0.000004505 38 1 -0.000002636 -0.000000085 -0.000006055 39 1 0.000004821 -0.000006301 0.000003680 40 1 -0.000005381 0.000000631 0.000026600 41 1 -0.000002571 -0.000013337 0.000020714 42 1 -0.000002450 0.000010311 -0.000015835 43 1 -0.000005031 -0.000009269 0.000000467 44 1 -0.000001960 0.000003762 -0.000002323 45 1 0.000000477 0.000009532 0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169178 RMS 0.000043898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092477 RMS 0.000021545 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= -3.84D-08 DEPred=-1.36D-06 R= 2.82D-02 Trust test= 2.82D-02 RLast= 2.05D-02 DXMaxT set to 2.47D-01 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00589 0.00636 0.00714 0.00905 Eigenvalues --- 0.01071 0.01168 0.01362 0.01386 0.01436 Eigenvalues --- 0.01487 0.01557 0.01704 0.01757 0.01808 Eigenvalues --- 0.01926 0.02028 0.02087 0.02099 0.02102 Eigenvalues --- 0.02118 0.02121 0.02123 0.02132 0.02134 Eigenvalues --- 0.02145 0.02151 0.02154 0.02170 0.02365 Eigenvalues --- 0.02900 0.04345 0.04609 0.05416 0.05598 Eigenvalues --- 0.06119 0.07050 0.07111 0.07134 0.07201 Eigenvalues --- 0.07505 0.07811 0.07822 0.09258 0.12310 Eigenvalues --- 0.13331 0.15767 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16026 Eigenvalues --- 0.16047 0.16070 0.16315 0.21436 0.21996 Eigenvalues --- 0.22019 0.22419 0.23494 0.23518 0.24342 Eigenvalues --- 0.24546 0.24748 0.24833 0.24888 0.24977 Eigenvalues --- 0.24987 0.24999 0.25189 0.25584 0.26358 Eigenvalues --- 0.27642 0.28483 0.30168 0.30667 0.31343 Eigenvalues --- 0.31644 0.33071 0.34022 0.34240 0.34338 Eigenvalues --- 0.34373 0.34396 0.34446 0.34481 0.34553 Eigenvalues --- 0.34578 0.34660 0.34993 0.35185 0.35210 Eigenvalues --- 0.35311 0.35315 0.35333 0.35372 0.35456 Eigenvalues --- 0.35491 0.35900 0.37383 0.37989 0.40227 Eigenvalues --- 0.41116 0.41372 0.41730 0.41844 0.42376 Eigenvalues --- 0.44044 0.45180 0.45338 0.45604 0.45835 Eigenvalues --- 0.46070 0.46323 0.46368 0.46931 0.47486 Eigenvalues --- 0.49335 0.66909 0.94432 0.97592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.38174105D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96082 0.10745 -0.12837 0.04014 0.01995 Iteration 1 RMS(Cart)= 0.00167483 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59025 0.00001 0.00000 0.00000 0.00000 2.59025 R2 2.91885 -0.00001 -0.00002 -0.00008 -0.00010 2.91876 R3 2.29174 -0.00009 0.00000 -0.00004 -0.00004 2.29170 R4 2.67195 0.00001 -0.00001 -0.00006 -0.00007 2.67188 R5 2.74548 0.00003 -0.00003 0.00011 0.00008 2.74556 R6 2.29185 -0.00001 0.00001 0.00001 0.00002 2.29187 R7 2.61724 -0.00001 0.00000 0.00002 0.00001 2.61725 R8 2.73471 0.00008 -0.00001 0.00004 0.00003 2.73474 R9 2.76103 0.00008 -0.00002 0.00054 0.00052 2.76155 R10 2.89404 -0.00003 -0.00002 -0.00011 -0.00014 2.89391 R11 2.71104 0.00009 -0.00001 0.00020 0.00020 2.71124 R12 2.06620 -0.00001 0.00000 -0.00004 -0.00004 2.06616 R13 2.06445 0.00000 0.00000 -0.00002 -0.00002 2.06442 R14 2.05933 0.00004 0.00001 0.00010 0.00011 2.05943 R15 2.64442 0.00006 0.00001 0.00003 0.00004 2.64446 R16 2.43084 -0.00008 -0.00001 -0.00009 -0.00010 2.43073 R17 2.85249 -0.00004 0.00000 -0.00013 -0.00013 2.85236 R18 2.06610 0.00006 0.00001 0.00016 0.00017 2.06626 R19 2.06913 0.00001 0.00001 0.00001 0.00002 2.06916 R20 2.64165 -0.00001 -0.00003 0.00000 -0.00003 2.64162 R21 2.66060 -0.00003 0.00002 -0.00012 -0.00010 2.66051 R22 2.64264 -0.00002 -0.00001 -0.00001 -0.00002 2.64262 R23 2.04918 -0.00002 0.00001 -0.00006 -0.00005 2.04913 R24 2.77537 0.00003 -0.00001 0.00007 0.00006 2.77542 R25 2.65178 -0.00002 0.00000 -0.00003 -0.00003 2.65175 R26 2.65948 -0.00006 -0.00003 -0.00010 -0.00013 2.65934 R27 2.64352 -0.00005 -0.00001 -0.00007 -0.00008 2.64344 R28 2.85374 0.00000 -0.00001 0.00000 -0.00001 2.85374 R29 2.63311 -0.00003 -0.00002 -0.00005 -0.00006 2.63305 R30 2.05416 0.00001 0.00000 0.00003 0.00003 2.05420 R31 2.64455 -0.00003 -0.00001 -0.00004 -0.00005 2.64450 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84951 -0.00002 -0.00001 -0.00004 -0.00005 2.84946 R34 2.63594 -0.00003 0.00000 -0.00004 -0.00004 2.63590 R35 2.05147 0.00001 0.00000 0.00002 0.00002 2.05148 R36 2.63449 -0.00002 -0.00002 -0.00004 -0.00006 2.63443 R37 2.05191 0.00001 0.00000 0.00002 0.00003 2.05193 R38 2.64355 -0.00004 -0.00001 -0.00006 -0.00007 2.64347 R39 2.05200 0.00001 0.00000 0.00001 0.00002 2.05201 R40 2.62631 0.00000 0.00000 0.00000 0.00000 2.62631 R41 2.05213 0.00001 0.00000 0.00001 0.00001 2.05214 R42 2.04933 0.00000 0.00000 -0.00001 -0.00001 2.04932 R43 2.06513 0.00002 0.00001 0.00005 0.00005 2.06518 R44 2.07028 0.00002 0.00001 0.00001 0.00003 2.07031 R45 2.06895 0.00000 -0.00001 0.00004 0.00003 2.06897 R46 2.07311 0.00000 0.00000 0.00001 0.00001 2.07313 R47 2.06708 0.00000 0.00000 0.00000 0.00000 2.06708 R48 2.06717 0.00000 0.00000 -0.00001 -0.00001 2.06716 A1 1.85611 -0.00002 -0.00003 -0.00004 -0.00008 1.85603 A2 2.22528 0.00000 0.00004 -0.00002 0.00001 2.22529 A3 2.20177 0.00002 0.00000 0.00007 0.00007 2.20184 A4 1.95186 0.00003 0.00005 0.00002 0.00006 1.95193 A5 2.17769 -0.00004 -0.00002 -0.00014 -0.00016 2.17753 A6 2.14998 0.00001 -0.00002 0.00007 0.00005 2.15003 A7 2.18132 -0.00007 -0.00001 -0.00013 -0.00014 2.18118 A8 1.86745 0.00000 -0.00003 0.00003 0.00000 1.86745 A9 2.23391 0.00007 0.00006 0.00014 0.00019 2.23411 A10 1.78397 0.00001 0.00003 0.00007 0.00009 1.78407 A11 1.86313 0.00000 0.00004 -0.00017 -0.00013 1.86301 A12 2.00381 0.00001 0.00002 0.00010 0.00012 2.00393 A13 1.94195 0.00000 -0.00007 0.00008 0.00001 1.94196 A14 2.04723 -0.00002 -0.00002 -0.00005 -0.00007 2.04717 A15 1.81957 0.00000 0.00000 -0.00003 -0.00004 1.81953 A16 1.94873 -0.00002 0.00001 -0.00003 -0.00001 1.94871 A17 2.15251 0.00002 0.00006 -0.00013 -0.00007 2.15243 A18 2.17565 0.00000 -0.00009 0.00026 0.00017 2.17582 A19 1.92750 -0.00001 -0.00002 -0.00011 -0.00013 1.92736 A20 1.92135 0.00000 -0.00001 0.00002 0.00002 1.92137 A21 1.87486 -0.00003 -0.00005 -0.00014 -0.00019 1.87467 A22 1.89930 0.00000 0.00002 0.00002 0.00004 1.89935 A23 1.91943 0.00003 0.00003 0.00020 0.00022 1.91965 A24 1.92149 0.00002 0.00003 0.00001 0.00004 1.92153 A25 1.92607 -0.00007 0.00002 -0.00021 -0.00019 1.92589 A26 1.92302 0.00004 -0.00004 0.00019 0.00015 1.92317 A27 1.77499 0.00002 -0.00002 0.00018 0.00016 1.77515 A28 1.95402 -0.00001 -0.00002 -0.00027 -0.00029 1.95373 A29 1.92672 0.00001 0.00002 0.00036 0.00038 1.92711 A30 1.96733 -0.00002 0.00000 -0.00034 -0.00035 1.96698 A31 1.93632 0.00000 0.00002 0.00022 0.00024 1.93657 A32 1.90229 0.00000 0.00000 -0.00012 -0.00012 1.90217 A33 2.07360 -0.00005 -0.00014 0.00011 -0.00002 2.07358 A34 2.09259 0.00005 0.00013 -0.00012 0.00002 2.09260 A35 2.11692 0.00000 0.00000 0.00001 0.00001 2.11693 A36 2.11361 0.00000 0.00000 -0.00001 -0.00001 2.11361 A37 2.06980 -0.00002 -0.00002 -0.00006 -0.00008 2.06971 A38 2.09977 0.00002 0.00002 0.00007 0.00009 2.09986 A39 1.97397 0.00001 0.00003 -0.00003 0.00000 1.97397 A40 2.12443 -0.00001 -0.00003 0.00003 0.00001 2.12443 A41 2.18477 0.00000 0.00000 -0.00001 -0.00001 2.18476 A42 2.10069 0.00004 0.00003 0.00015 0.00017 2.10086 A43 2.10670 -0.00002 -0.00002 -0.00007 -0.00009 2.10662 A44 2.07579 -0.00002 -0.00001 -0.00008 -0.00009 2.07570 A45 2.05653 -0.00001 0.00000 -0.00003 -0.00003 2.05650 A46 2.10742 0.00001 0.00000 0.00005 0.00005 2.10747 A47 2.11919 0.00000 0.00000 -0.00002 -0.00002 2.11917 A48 2.11112 0.00001 0.00001 0.00004 0.00005 2.11117 A49 2.08718 -0.00001 0.00000 -0.00003 -0.00003 2.08714 A50 2.08488 -0.00001 -0.00001 -0.00001 -0.00002 2.08487 A51 2.12673 0.00000 0.00000 -0.00002 -0.00002 2.12671 A52 2.08434 -0.00001 -0.00001 -0.00003 -0.00003 2.08431 A53 2.07211 0.00001 0.00001 0.00005 0.00006 2.07216 A54 2.04128 -0.00001 -0.00001 0.00001 0.00001 2.04129 A55 2.13433 0.00001 0.00005 -0.00006 -0.00001 2.13432 A56 2.10737 -0.00001 -0.00004 0.00004 -0.00001 2.10736 A57 2.10350 0.00001 0.00001 0.00005 0.00006 2.10356 A58 2.09636 0.00000 0.00000 0.00001 0.00001 2.09637 A59 2.08332 -0.00001 -0.00001 -0.00006 -0.00007 2.08326 A60 2.09679 0.00000 0.00000 0.00002 0.00001 2.09680 A61 2.08868 0.00000 0.00001 -0.00001 0.00000 2.08867 A62 2.09772 0.00000 -0.00001 0.00000 -0.00001 2.09771 A63 2.08948 -0.00001 -0.00001 -0.00005 -0.00006 2.08942 A64 2.09696 0.00000 0.00000 0.00002 0.00002 2.09698 A65 2.09674 0.00001 0.00001 0.00003 0.00004 2.09678 A66 2.10086 0.00001 0.00001 0.00002 0.00003 2.10089 A67 2.09456 0.00000 -0.00001 0.00000 -0.00001 2.09455 A68 2.08777 -0.00001 0.00000 -0.00002 -0.00002 2.08775 A69 2.09996 0.00001 0.00000 0.00005 0.00005 2.10000 A70 2.07648 -0.00001 -0.00001 -0.00002 -0.00003 2.07645 A71 2.10675 0.00000 0.00001 -0.00003 -0.00001 2.10673 A72 1.93252 0.00002 0.00000 0.00009 0.00009 1.93261 A73 1.95157 0.00003 0.00002 0.00010 0.00012 1.95170 A74 1.93243 -0.00003 -0.00003 -0.00013 -0.00016 1.93228 A75 1.88509 -0.00002 -0.00001 -0.00002 -0.00003 1.88506 A76 1.89223 0.00001 0.00000 -0.00002 -0.00002 1.89221 A77 1.86752 0.00000 0.00003 -0.00004 -0.00001 1.86750 A78 1.94006 -0.00001 0.00000 -0.00005 -0.00005 1.94001 A79 1.94411 0.00001 0.00000 0.00003 0.00003 1.94414 A80 1.94490 0.00000 -0.00001 0.00002 0.00002 1.94492 A81 1.87436 0.00000 0.00000 0.00003 0.00004 1.87440 A82 1.87022 0.00000 0.00000 -0.00001 -0.00001 1.87021 A83 1.88683 -0.00001 0.00000 -0.00002 -0.00002 1.88681 D1 0.11968 0.00001 -0.00007 0.00070 0.00063 0.12031 D2 -3.11146 0.00002 0.00004 0.00000 0.00003 -3.11143 D3 -3.02843 0.00004 0.00034 0.00138 0.00171 -3.02671 D4 0.02362 0.00004 0.00044 0.00068 0.00112 0.02474 D5 -0.16463 0.00000 0.00011 -0.00003 0.00008 -0.16455 D6 1.87594 0.00001 0.00007 0.00001 0.00008 1.87602 D7 -2.40037 0.00001 0.00010 -0.00009 0.00002 -2.40036 D8 2.98336 -0.00002 -0.00028 -0.00070 -0.00098 2.98237 D9 -1.25926 -0.00001 -0.00033 -0.00065 -0.00099 -1.26024 D10 0.74762 -0.00001 -0.00030 -0.00075 -0.00105 0.74657 D11 3.08832 0.00003 0.00043 -0.00003 0.00040 3.08872 D12 -0.02172 -0.00002 -0.00001 -0.00112 -0.00113 -0.02285 D13 0.03462 0.00002 0.00032 0.00067 0.00100 0.03561 D14 -3.07543 -0.00003 -0.00011 -0.00042 -0.00053 -3.07596 D15 -1.03635 0.00001 -0.00010 0.00181 0.00171 -1.03464 D16 1.06135 0.00000 -0.00009 0.00178 0.00169 1.06304 D17 -3.12961 0.00000 -0.00009 0.00172 0.00163 -3.12798 D18 2.00589 0.00002 0.00002 0.00103 0.00104 2.00693 D19 -2.17960 0.00001 0.00003 0.00100 0.00103 -2.17857 D20 -0.08737 0.00001 0.00003 0.00094 0.00097 -0.08640 D21 -0.09578 0.00003 0.00009 0.00109 0.00118 -0.09459 D22 -3.12189 0.00001 0.00023 0.00018 0.00041 -3.12148 D23 3.07862 -0.00002 -0.00036 -0.00003 -0.00040 3.07822 D24 0.05250 -0.00004 -0.00022 -0.00095 -0.00117 0.05133 D25 0.15899 -0.00002 -0.00012 -0.00066 -0.00078 0.15821 D26 -3.09991 0.00000 -0.00026 0.00024 -0.00001 -3.09992 D27 -1.82405 -0.00002 -0.00016 -0.00053 -0.00068 -1.82473 D28 1.20024 -0.00001 -0.00029 0.00038 0.00008 1.20033 D29 2.36685 -0.00001 -0.00008 -0.00050 -0.00059 2.36627 D30 -0.89204 0.00001 -0.00022 0.00040 0.00018 -0.89186 D31 2.23374 0.00001 0.00016 -0.00068 -0.00052 2.23322 D32 -2.11657 0.00002 0.00018 -0.00066 -0.00048 -2.11705 D33 0.10603 0.00000 0.00011 -0.00070 -0.00058 0.10545 D34 -2.13687 -0.00001 -0.00015 0.00094 0.00079 -2.13608 D35 2.04179 0.00001 -0.00013 0.00137 0.00124 2.04303 D36 -0.08084 0.00001 -0.00013 0.00145 0.00132 -0.07952 D37 2.05093 -0.00001 -0.00019 0.00080 0.00061 2.05154 D38 -0.05360 0.00000 -0.00017 0.00123 0.00106 -0.05254 D39 -2.17623 0.00000 -0.00017 0.00131 0.00114 -2.17509 D40 -0.10489 -0.00001 -0.00009 0.00076 0.00067 -0.10421 D41 -2.20942 0.00001 -0.00007 0.00119 0.00112 -2.20829 D42 1.95114 0.00001 -0.00007 0.00127 0.00121 1.95235 D43 1.95681 0.00000 -0.00010 0.00019 0.00009 1.95689 D44 -1.19810 0.00000 -0.00039 0.00080 0.00041 -1.19769 D45 -1.05423 -0.00002 0.00005 -0.00083 -0.00077 -1.05500 D46 2.07405 -0.00002 -0.00024 -0.00021 -0.00045 2.07360 D47 -0.06042 0.00000 -0.00009 0.00029 0.00020 -0.06022 D48 -0.01566 0.00000 0.00003 0.00028 0.00031 -0.01535 D49 3.13270 0.00000 0.00002 0.00015 0.00018 3.13287 D50 0.07885 0.00001 0.00004 -0.00067 -0.00062 0.07822 D51 -3.06978 0.00001 0.00005 -0.00053 -0.00049 -3.07027 D52 2.17403 0.00000 0.00000 -0.00104 -0.00104 2.17299 D53 -0.97460 0.00000 0.00001 -0.00091 -0.00090 -0.97550 D54 -1.97026 -0.00002 0.00002 -0.00128 -0.00126 -1.97152 D55 1.16430 -0.00002 0.00002 -0.00114 -0.00112 1.16318 D56 3.11438 0.00000 -0.00014 0.00037 0.00023 3.11461 D57 -0.03082 0.00000 -0.00007 0.00038 0.00030 -0.03052 D58 -0.01371 0.00000 0.00016 -0.00025 -0.00009 -0.01380 D59 3.12428 0.00000 0.00022 -0.00025 -0.00003 3.12425 D60 -3.12952 0.00000 0.00019 -0.00035 -0.00016 -3.12968 D61 0.03406 0.00000 0.00002 0.00007 0.00010 0.03415 D62 -0.00158 0.00000 -0.00011 0.00028 0.00017 -0.00141 D63 -3.12119 0.00000 -0.00027 0.00070 0.00043 -3.12076 D64 0.01846 0.00000 -0.00007 0.00005 -0.00002 0.01844 D65 -3.11366 0.00000 -0.00002 -0.00005 -0.00006 -3.11372 D66 -3.11947 0.00000 -0.00014 0.00005 -0.00009 -3.11955 D67 0.03160 0.00000 -0.00008 -0.00005 -0.00013 0.03147 D68 3.12240 0.00001 -0.00011 0.00153 0.00142 3.12383 D69 -0.01506 0.00001 -0.00009 0.00152 0.00144 -0.01362 D70 -0.01158 0.00000 -0.00011 0.00139 0.00127 -0.01030 D71 3.13414 0.00000 -0.00009 0.00138 0.00129 3.13543 D72 -3.13811 0.00000 0.00002 -0.00003 -0.00001 -3.13812 D73 0.00055 0.00000 0.00001 0.00006 0.00006 0.00062 D74 -0.00057 0.00000 0.00000 -0.00002 -0.00003 -0.00060 D75 3.13809 0.00000 -0.00002 0.00007 0.00005 3.13814 D76 3.13771 0.00000 -0.00002 0.00004 0.00002 3.13773 D77 -0.00190 0.00000 0.00000 0.00011 0.00011 -0.00179 D78 0.00019 0.00000 0.00000 0.00003 0.00003 0.00022 D79 -3.13942 0.00000 0.00002 0.00011 0.00013 -3.13930 D80 -0.00841 0.00000 -0.00005 0.00009 0.00004 -0.00837 D81 3.12947 0.00000 0.00003 -0.00021 -0.00018 3.12929 D82 3.12364 0.00000 -0.00010 0.00019 0.00009 3.12373 D83 -0.02166 0.00000 -0.00003 -0.00010 -0.00013 -0.02179 D84 1.49993 -0.00001 0.00000 -0.00101 -0.00101 1.49892 D85 -2.69367 0.00000 0.00000 -0.00098 -0.00098 -2.69465 D86 -0.58494 0.00000 0.00000 -0.00097 -0.00097 -0.58591 D87 -1.63185 -0.00001 0.00006 -0.00111 -0.00106 -1.63290 D88 0.45774 0.00000 0.00006 -0.00109 -0.00103 0.45671 D89 2.56647 0.00000 0.00006 -0.00108 -0.00102 2.56545 D90 -0.00683 0.00000 0.00009 -0.00005 0.00004 -0.00678 D91 3.13661 0.00000 0.00009 -0.00014 -0.00005 3.13656 D92 3.13847 0.00001 0.00001 0.00025 0.00026 3.13874 D93 -0.00128 0.00000 0.00002 0.00016 0.00017 -0.00110 D94 0.01172 0.00000 -0.00001 -0.00014 -0.00015 0.01157 D95 3.13169 0.00000 0.00015 -0.00055 -0.00040 3.13129 D96 -3.13170 0.00000 -0.00001 -0.00005 -0.00006 -3.13176 D97 -0.01173 0.00000 0.00015 -0.00046 -0.00031 -0.01204 D98 -2.93633 0.00000 0.00006 0.00093 0.00099 -2.93533 D99 -0.83324 0.00000 0.00006 0.00104 0.00110 -0.83214 D100 1.24752 0.00000 0.00009 0.00097 0.00106 1.24858 D101 0.22807 0.00000 -0.00011 0.00136 0.00126 0.22933 D102 2.33116 0.00000 -0.00011 0.00147 0.00136 2.33252 D103 -1.87126 0.00000 -0.00008 0.00140 0.00132 -1.86994 D104 0.00024 0.00000 0.00000 0.00001 0.00001 0.00025 D105 3.14089 0.00000 -0.00001 0.00003 0.00002 3.14091 D106 -3.13844 0.00000 0.00002 -0.00008 -0.00006 -3.13851 D107 0.00221 0.00000 0.00000 -0.00006 -0.00006 0.00215 D108 0.00048 0.00000 0.00000 -0.00001 -0.00001 0.00047 D109 3.14131 0.00000 -0.00001 -0.00004 -0.00006 3.14125 D110 -3.14017 0.00000 0.00001 -0.00002 -0.00001 -3.14018 D111 0.00066 0.00000 0.00000 -0.00006 -0.00006 0.00060 D112 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D113 3.14029 0.00000 -0.00001 -0.00004 -0.00006 3.14023 D114 3.14149 0.00000 0.00001 0.00005 0.00006 3.14155 D115 -0.00054 0.00000 0.00000 -0.00001 -0.00001 -0.00055 D116 0.00052 0.00000 0.00000 -0.00003 -0.00002 0.00050 D117 3.14010 0.00000 -0.00002 -0.00010 -0.00012 3.13998 D118 -3.14063 0.00000 0.00001 0.00003 0.00004 -3.14058 D119 -0.00105 0.00000 -0.00001 -0.00005 -0.00005 -0.00110 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010202 0.001800 NO RMS Displacement 0.001675 0.001200 NO Predicted change in Energy=-4.146965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521482 -2.477337 -0.228762 2 7 0 2.837850 -2.097555 -0.186861 3 6 0 2.977092 -0.699831 -0.025332 4 8 0 4.033226 -0.115572 0.093505 5 6 0 0.693667 -1.173650 -0.255680 6 7 0 1.699206 -0.166819 0.007873 7 8 0 1.079081 -3.606318 -0.247702 8 6 0 3.964951 -3.014361 -0.186543 9 8 0 0.155879 -1.044319 -1.608308 10 7 0 -1.227888 -0.840498 -1.564289 11 6 0 -0.545756 -1.180595 0.643729 12 6 0 1.433909 1.237220 0.137220 13 6 0 0.871343 1.918999 -0.945729 14 6 0 -1.646409 -0.896330 -0.349274 15 6 0 -3.062758 -0.705325 -0.010857 16 6 0 0.563377 3.280447 -0.861046 17 6 0 0.857447 3.943315 0.335156 18 6 0 1.429168 3.264270 1.409143 19 6 0 1.726043 1.898197 1.345479 20 6 0 -3.491762 -0.793271 1.322306 21 6 0 -4.836774 -0.616518 1.646861 22 6 0 -5.769335 -0.350326 0.645396 23 6 0 -5.350480 -0.261820 -0.686353 24 6 0 -4.011466 -0.436685 -1.014938 25 6 0 2.356945 1.191036 2.518319 26 6 0 -0.077148 4.000928 -2.023430 27 1 0 3.910231 -3.686147 0.674361 28 1 0 3.962550 -3.612197 -1.100888 29 1 0 4.873252 -2.414459 -0.133793 30 1 0 -0.482946 -0.425180 1.431746 31 1 0 -0.678192 -2.165272 1.103933 32 1 0 0.679354 1.370349 -1.861124 33 1 0 0.640551 5.004431 0.428057 34 1 0 1.651612 3.805000 2.325238 35 1 0 -2.776769 -1.002881 2.111847 36 1 0 -5.153623 -0.688168 2.682966 37 1 0 -6.816499 -0.213008 0.897830 38 1 0 -6.073057 -0.055923 -1.470427 39 1 0 -3.681025 -0.370709 -2.045714 40 1 0 2.309786 1.812723 3.415870 41 1 0 1.857472 0.240976 2.737785 42 1 0 3.407179 0.960396 2.312119 43 1 0 -1.168914 3.895651 -2.001415 44 1 0 0.148682 5.071018 -2.002918 45 1 0 0.266490 3.599258 -2.981123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370699 0.000000 3 C 2.306450 1.413899 0.000000 4 O 3.462752 2.331477 1.212807 0.000000 5 C 1.544539 2.335778 2.343415 3.520528 0.000000 6 N 2.329394 2.249927 1.384990 2.336152 1.447162 7 O 1.212714 2.318046 3.478442 4.585706 2.463023 8 C 2.502143 1.452890 2.521686 2.913085 3.754237 9 O 2.412790 3.212909 3.253264 4.335038 1.461350 10 N 3.467262 4.473000 4.479959 5.563553 2.348579 11 C 2.591573 3.602705 3.617905 4.733297 1.531389 12 C 3.733569 3.632740 2.481936 2.930599 2.552375 13 C 4.501610 4.536049 3.484190 3.900897 3.173675 14 C 3.542546 4.645202 4.638999 5.750121 2.358309 15 C 4.919630 6.065184 6.039870 7.121214 3.793414 16 C 5.871100 5.877981 4.729382 4.948128 4.496935 17 C 6.479484 6.378606 5.116801 5.159315 5.153566 18 C 5.971373 5.768949 4.490867 4.464902 4.796637 19 C 4.654608 4.421563 3.192804 3.308444 3.614658 20 C 5.511307 6.636470 6.608399 7.654716 4.489159 21 C 6.885349 8.028441 7.991225 9.018911 5.875018 22 C 7.644889 8.822080 8.779067 9.820891 6.577248 23 C 7.234760 8.406436 8.365241 9.417192 6.127693 24 C 5.949440 7.096290 7.063180 8.127043 4.822641 25 C 4.658477 4.285335 3.229570 3.224417 4.006657 26 C 6.909729 7.004405 5.951295 6.190490 5.522259 27 H 2.825416 2.101268 3.205995 3.619604 4.186156 28 H 2.829721 2.096314 3.257272 3.695667 4.164911 29 H 3.353705 2.060607 2.558737 2.458086 4.361582 30 H 3.314568 4.055171 3.764356 4.720440 2.189070 31 H 2.590758 3.746103 4.096811 5.236382 2.171142 32 H 4.263622 4.414593 3.596579 4.156561 3.008254 33 H 7.562030 7.459521 6.180906 6.151146 6.216028 34 H 6.782891 6.523646 5.251246 5.101333 5.689090 35 H 5.111500 6.164926 6.145428 7.158006 4.204553 36 H 7.499088 8.607318 8.569921 9.561976 6.562174 37 H 8.713112 9.896188 9.849043 10.879934 7.658721 38 H 8.067341 9.231472 9.187389 10.226749 6.965161 39 H 5.899599 6.995218 6.965687 8.009434 4.794462 40 H 5.684134 5.343107 4.312783 4.210306 5.001053 41 H 4.037638 3.870843 3.126257 3.442855 3.509479 42 H 4.672252 3.990000 2.899139 2.543990 4.302428 43 H 7.141113 7.434062 6.497132 6.894988 5.675792 44 H 7.874634 7.868807 6.724094 6.810682 6.507359 45 H 6.787893 6.846421 5.879305 6.118955 5.512819 6 7 8 9 10 6 N 0.000000 7 O 3.504287 0.000000 8 C 3.644158 2.946591 0.000000 9 O 2.400813 3.044238 4.517910 0.000000 10 N 3.390195 3.834744 5.795640 1.399390 0.000000 11 C 2.543995 3.052683 4.939486 2.362738 2.335875 12 C 1.434726 4.871747 4.958522 3.144144 3.781165 13 C 2.438309 5.573107 5.872377 3.119639 3.521961 14 C 3.442801 3.844820 5.999991 2.203476 1.286289 15 C 4.792352 5.062280 7.399406 3.609209 2.407939 16 C 3.732127 6.933229 7.186812 4.407726 4.548117 17 C 4.208192 7.575341 7.637932 5.398679 5.553502 18 C 3.716026 7.076204 6.956839 5.412043 5.722794 19 C 2.460529 5.766842 5.611865 4.455184 4.969196 20 C 5.391320 5.592027 7.925430 4.685810 3.668759 21 C 6.753336 6.893882 9.304912 5.975426 4.835877 22 C 7.497948 7.635438 10.126477 6.377222 5.074221 23 C 7.084423 7.260670 9.726435 5.637579 4.254574 24 C 5.807818 6.045568 8.423412 4.253007 2.865861 25 C 2.928947 5.683169 5.252364 5.183681 5.800504 26 C 4.965052 7.896851 8.302228 5.067656 4.997441 27 H 4.209336 2.978587 1.093366 5.126889 6.285661 28 H 4.268805 3.007050 1.092446 4.619763 5.902347 29 H 3.891853 3.978597 1.089805 5.128848 6.461237 30 H 2.618388 3.921748 5.395044 3.167547 3.115069 31 H 3.293507 2.644152 4.893369 3.050977 3.029291 32 H 2.626049 5.246916 5.729316 2.483659 2.934882 33 H 5.295199 8.648350 8.702321 6.400708 6.451644 34 H 4.598673 7.866094 7.626550 6.420739 6.708248 35 H 5.015981 5.216602 7.401313 4.737266 3.992415 36 H 7.374904 7.480041 9.838377 6.836131 5.785653 37 H 8.562207 8.669889 11.192100 7.455593 6.139084 38 H 7.912379 8.077960 10.543354 6.308374 4.909178 39 H 5.762437 6.029977 8.300986 3.920065 2.543689 40 H 3.988212 6.656004 6.246414 6.168011 6.660083 41 H 2.764736 4.931602 4.856994 4.841066 5.403414 42 H 3.081775 5.729538 4.727908 5.473534 6.305046 43 H 5.363489 8.025492 8.797647 5.129611 4.756645 44 H 5.820854 8.901830 9.123403 6.128059 6.085504 45 H 5.016982 7.749337 8.076401 4.843518 4.894080 11 12 13 14 15 11 C 0.000000 12 C 3.165668 0.000000 13 C 3.760589 1.397885 0.000000 14 C 1.509403 3.778500 3.823730 0.000000 15 C 2.643797 4.900552 4.820602 1.468691 0.000000 16 C 4.836881 2.434982 1.398412 4.752950 5.455094 17 C 5.321527 2.773885 2.395562 5.491803 6.090778 18 C 4.923719 2.393062 2.768817 5.464594 6.160477 19 C 3.890050 1.407879 2.445522 4.696275 5.616991 20 C 3.047859 5.457981 5.615788 2.492014 1.403248 21 C 4.442667 6.710948 6.762615 3.773762 2.429619 22 C 5.289152 7.393596 7.195840 4.276214 2.807535 23 C 5.069382 6.996665 6.598054 3.773111 2.426245 24 C 3.913531 5.812188 5.421795 2.499576 1.407264 25 C 4.190990 2.554166 3.838825 5.348554 6.274241 26 C 5.846496 3.819657 2.528933 5.408189 5.925633 27 H 5.112196 5.537169 6.578541 6.301361 7.614289 28 H 5.411210 5.607475 6.338277 6.277043 7.680691 29 H 5.611827 5.023673 5.954273 6.697546 8.118898 30 H 1.093420 2.848456 3.603007 2.178912 2.969008 31 H 1.094950 4.119764 4.825292 2.158580 3.010043 32 H 3.779220 2.140200 1.084354 3.582275 4.662114 33 H 6.301460 3.860814 3.385328 6.376003 6.819711 34 H 5.701935 3.380579 3.855522 6.335018 6.930054 35 H 2.676634 5.162074 5.585237 2.710384 2.162452 36 H 5.062945 7.320077 7.500998 4.640945 3.410088 37 H 6.350040 8.411356 8.188228 5.362092 3.893413 38 H 6.023753 7.785324 7.238806 4.643111 3.407927 39 H 4.209386 5.789057 5.213135 2.700713 2.152873 40 H 4.979843 3.442079 4.593905 6.096454 6.851806 41 H 3.490193 2.816886 4.166112 4.806306 5.714821 42 H 4.795109 2.949680 4.238273 6.005764 7.073255 43 H 5.757898 4.291352 3.030556 5.091233 5.358913 44 H 6.824196 4.574932 3.402221 6.447180 6.902737 45 H 6.053618 4.082420 2.707757 5.549426 6.199662 16 17 18 19 20 16 C 0.000000 17 C 1.398846 0.000000 18 C 2.429736 1.393348 0.000000 19 C 2.851519 2.440844 1.399407 0.000000 20 C 6.148688 6.505792 6.378615 5.871118 0.000000 21 C 7.116008 7.411936 7.374215 7.034571 1.394860 22 C 7.453530 7.902267 8.091171 7.856632 2.416970 23 C 6.895787 7.567364 7.923890 7.672756 2.787828 24 C 5.896604 6.686813 7.012399 6.628895 2.420735 25 C 4.359201 3.819652 2.527714 1.507869 6.290890 26 C 1.510132 2.537659 3.820237 4.361481 6.770368 27 H 7.879869 8.224551 7.416459 6.033737 7.973585 28 H 7.688981 8.293952 7.746229 6.430483 8.329765 29 H 7.178849 7.534447 6.818381 5.540052 8.644185 30 H 4.481446 4.699246 4.155566 3.207048 3.033223 31 H 5.921021 6.345395 5.832156 4.727629 3.137874 32 H 2.159185 3.387553 3.852766 3.414159 5.675711 33 H 2.154035 1.087034 2.147698 3.415939 7.175587 34 H 3.407612 2.147151 1.086784 2.145079 6.971676 35 H 6.192056 6.389758 6.032600 5.410997 1.085599 36 H 7.809867 7.943287 7.783157 7.470473 2.150401 37 H 8.352272 8.745345 8.963477 8.810936 3.401582 38 H 7.452849 8.202799 8.694768 8.519030 3.873774 39 H 5.722703 6.699035 7.159831 6.773810 3.399697 40 H 4.847285 4.017401 2.628579 2.152808 6.695683 41 H 4.885146 4.525482 3.330020 2.168449 5.629170 42 H 4.851683 4.394010 3.167921 2.154086 7.186827 43 H 2.163272 3.093213 4.333656 4.855130 6.199092 44 H 2.163790 2.690845 4.067695 4.875102 7.661582 45 H 2.164372 3.386046 4.553952 4.872718 7.206822 21 22 23 24 25 21 C 0.000000 22 C 1.394081 0.000000 23 C 2.415283 1.398866 0.000000 24 C 2.792606 2.419560 1.389786 0.000000 25 C 7.468352 8.480570 8.472610 7.462576 0.000000 26 C 7.579306 7.645720 6.911355 6.015673 5.869223 27 H 9.320862 10.238288 9.966861 8.727314 5.440569 28 H 9.692900 10.411479 9.906028 8.583483 6.224762 29 H 10.034337 10.868874 10.462498 9.144737 5.134694 30 H 4.363336 5.345078 5.310924 4.293815 3.443513 31 H 4.470706 5.424392 5.353366 4.311420 4.741028 32 H 6.832369 7.129442 6.356332 5.097567 4.693185 33 H 7.942395 8.355076 8.054053 7.302688 4.675167 34 H 7.880937 8.669432 8.639328 7.824265 2.714329 35 H 2.146883 3.395844 3.873381 3.409081 5.597634 36 H 1.085837 2.155211 3.401888 3.878436 7.743846 37 H 2.154803 1.085878 2.158989 3.402488 9.420690 38 H 3.400022 2.157690 1.085948 2.145369 9.409035 39 H 3.877020 3.406394 2.155643 1.084455 7.728294 40 H 7.752672 8.810590 8.933735 8.040530 1.092848 41 H 6.836545 7.930695 7.995755 6.999042 1.095560 42 H 8.419738 9.418300 9.337090 8.249694 1.094854 43 H 6.864604 6.796896 6.041478 5.274692 6.338345 44 H 8.397840 8.451476 7.772598 6.972641 6.353918 45 H 8.076776 8.073539 7.191957 6.201260 6.357153 26 27 28 29 30 26 C 0.000000 27 H 9.070192 0.000000 28 H 8.667751 1.777559 0.000000 29 H 8.320719 1.788215 1.788638 0.000000 30 H 5.629684 5.523363 6.027747 5.924272 0.000000 31 H 6.940005 4.852959 5.337725 5.693205 1.781432 32 H 2.742003 6.514247 6.015239 5.907388 3.926558 33 H 2.744431 9.288575 9.360535 8.559869 5.634742 34 H 4.683792 7.996502 8.490793 7.423440 4.821731 35 H 7.030403 7.347261 7.908768 8.096806 2.461280 36 H 8.361124 9.755810 10.294275 10.557104 4.842514 37 H 8.468168 11.277205 11.477685 11.939887 6.359558 38 H 7.260494 10.837190 10.653499 11.277010 6.309382 39 H 5.665654 8.718836 8.356086 9.000445 4.724765 40 H 6.330219 6.349399 7.249998 6.086093 4.091981 41 H 6.367822 4.888132 5.832127 4.938848 2.761713 42 H 6.338955 4.952340 5.732857 4.418314 4.222316 43 H 1.097051 9.510055 9.138416 8.933827 5.561181 44 H 1.093852 9.899748 9.526671 9.046964 6.511840 45 H 1.093893 8.928412 8.318727 8.092857 6.019234 31 32 33 34 35 31 H 0.000000 32 H 4.809897 0.000000 33 H 7.321239 4.295161 0.000000 34 H 6.524088 4.939477 2.461742 0.000000 35 H 2.602128 5.775941 7.113439 6.540016 0.000000 36 H 4.970379 7.675277 8.429873 8.162583 2.464682 37 H 6.444581 8.142890 9.113175 9.481075 4.291521 38 H 6.338868 6.912448 8.618814 9.433149 4.959327 39 H 4.707201 4.698751 7.327189 8.060942 4.301468 40 H 5.486119 5.540818 4.679783 2.364707 5.958283 41 H 3.858639 4.879899 5.431965 3.593722 4.838922 42 H 5.283917 5.002504 5.249585 3.342747 6.491208 43 H 6.827795 3.132558 3.225816 5.165608 6.595433 44 H 7.918342 3.741212 2.481131 4.753371 7.898214 45 H 7.128108 2.528416 3.706339 5.488020 7.508625 36 37 38 39 40 36 H 0.000000 37 H 2.485487 0.000000 38 H 4.300671 2.487172 0.000000 39 H 4.962836 4.303547 2.480294 0.000000 40 H 7.905320 9.681590 9.881285 8.395599 0.000000 41 H 7.072607 8.878587 8.982788 7.343771 1.770529 42 H 8.725975 10.387526 10.257458 8.426458 1.774542 43 H 7.670250 7.561873 6.320404 4.951212 6.766603 44 H 9.123605 9.211352 8.079548 6.654388 6.682074 45 H 8.935411 8.930195 7.472109 5.676135 6.948977 41 42 43 44 45 41 H 0.000000 42 H 1.760781 0.000000 43 H 6.706391 6.939951 0.000000 44 H 6.980224 6.792242 1.765658 0.000000 45 H 6.820205 6.696710 1.762969 1.771113 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 1.488305 -2.498441 -0.230286 2 7 0 2.809690 -2.134405 -0.214860 3 6 0 2.968537 -0.736791 -0.071491 4 8 0 4.033522 -0.164259 0.022931 5 6 0 0.675969 -1.185069 -0.257967 6 7 0 1.697935 -0.187798 -0.022779 7 8 0 1.032035 -3.622047 -0.229021 8 6 0 3.925471 -3.064917 -0.223183 9 8 0 0.116886 -1.064147 -1.602716 10 7 0 -1.263369 -0.842881 -1.537692 11 6 0 -0.547991 -1.166831 0.662218 12 6 0 1.451861 1.220739 0.095160 13 6 0 0.879262 1.897327 -0.985784 14 6 0 -1.661836 -0.880100 -0.315244 15 6 0 -3.069820 -0.667985 0.044811 16 6 0 0.589256 3.263308 -0.911300 17 6 0 0.911591 3.935734 0.272217 18 6 0 1.493224 3.261667 1.344017 19 6 0 1.772443 1.891432 1.290786 20 6 0 -3.477150 -0.735877 1.385922 21 6 0 -4.814220 -0.539040 1.731077 22 6 0 -5.760372 -0.272537 0.742525 23 6 0 -5.363159 -0.203946 -0.597006 24 6 0 -4.032131 -0.398866 -0.946111 25 6 0 2.414583 1.189623 2.460738 26 6 0 -0.062166 3.978669 -2.070786 27 1 0 3.877266 -3.726398 0.646051 28 1 0 3.900314 -3.672776 -1.130550 29 1 0 4.841720 -2.475662 -0.192521 30 1 0 -0.462680 -0.403556 1.440486 31 1 0 -0.684482 -2.144647 1.135676 32 1 0 0.665135 1.340964 -1.891562 33 1 0 0.709145 5.000397 0.356775 34 1 0 1.737715 3.809747 2.250070 35 1 0 -2.751434 -0.945483 2.165619 36 1 0 -5.114268 -0.595308 2.773117 37 1 0 -6.801361 -0.119587 1.011002 38 1 0 -6.096409 0.002102 -1.371068 39 1 0 -3.718473 -0.348379 -1.982987 40 1 0 2.390193 1.821752 3.351881 41 1 0 1.907464 0.248257 2.699301 42 1 0 3.458299 0.943838 2.239489 43 1 0 -1.154593 3.887052 -2.029191 44 1 0 0.176896 5.046068 -2.066165 45 1 0 0.260276 3.562221 -3.029538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692249 0.1625160 0.1223231 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 2319.0128473606 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) = -1163.53066621 A.U. after 8 cycles Convg = 0.3035D-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 -0.000039335 -0.000062569 0.000021671 2 7 0.000008877 -0.000008656 0.000064119 3 6 -0.000017530 0.000073239 -0.000085443 4 8 -0.000013539 -0.000030332 0.000023154 5 6 -0.000044372 -0.000053334 0.000000235 6 7 0.000057048 0.000011762 -0.000064235 7 8 0.000025341 0.000052737 -0.000001457 8 6 0.000027967 -0.000008037 -0.000009738 9 8 0.000027721 0.000020110 -0.000000742 10 7 -0.000045071 0.000016574 0.000031039 11 6 -0.000001327 -0.000028946 -0.000016571 12 6 0.000011088 0.000023176 0.000058018 13 6 -0.000018055 -0.000003450 -0.000012554 14 6 0.000049597 0.000004646 -0.000034399 15 6 -0.000010636 -0.000003796 0.000012285 16 6 -0.000002387 0.000002660 0.000003994 17 6 0.000007257 -0.000007704 -0.000007209 18 6 0.000004140 -0.000003130 0.000001567 19 6 0.000005328 0.000004170 0.000004511 20 6 -0.000016234 0.000003599 -0.000007509 21 6 0.000020156 -0.000005220 0.000004059 22 6 -0.000005210 0.000001134 -0.000019050 23 6 -0.000008779 -0.000002264 0.000014519 24 6 -0.000000468 -0.000001813 -0.000000721 25 6 0.000002890 0.000009071 -0.000003706 26 6 -0.000002827 0.000000325 0.000007139 27 1 -0.000009176 -0.000010277 -0.000015641 28 1 0.000000474 0.000000988 -0.000005231 29 1 0.000001421 0.000007165 0.000004790 30 1 -0.000003492 0.000017171 0.000006843 31 1 0.000004052 0.000005301 0.000004552 32 1 -0.000001399 -0.000014891 0.000000250 33 1 -0.000004439 0.000002399 0.000002156 34 1 -0.000006103 0.000000151 0.000001900 35 1 0.000006277 -0.000003038 0.000006991 36 1 0.000003083 -0.000003344 0.000002946 37 1 0.000000355 -0.000002194 0.000001774 38 1 0.000000660 -0.000000313 -0.000004060 39 1 0.000002379 -0.000001904 -0.000000295 40 1 -0.000004498 -0.000003578 0.000008084 41 1 -0.000001451 -0.000002183 0.000013735 42 1 -0.000007969 0.000004723 -0.000006954 43 1 -0.000001153 -0.000005351 -0.000003281 44 1 -0.000002535 -0.000000158 0.000001610 45 1 0.000001874 0.000005383 -0.000003146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085443 RMS 0.000020974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078586 RMS 0.000011732 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= -6.03D-08 DEPred=-4.15D-07 R= 1.45D-01 Trust test= 1.45D-01 RLast= 8.25D-03 DXMaxT set to 2.47D-01 ITU= 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.00584 0.00619 0.00705 0.00837 Eigenvalues --- 0.01087 0.01167 0.01314 0.01375 0.01455 Eigenvalues --- 0.01488 0.01556 0.01658 0.01757 0.01817 Eigenvalues --- 0.01943 0.02028 0.02087 0.02097 0.02101 Eigenvalues --- 0.02119 0.02123 0.02126 0.02133 0.02135 Eigenvalues --- 0.02145 0.02154 0.02167 0.02174 0.02527 Eigenvalues --- 0.02952 0.04503 0.04818 0.05450 0.05600 Eigenvalues --- 0.06126 0.07052 0.07115 0.07134 0.07204 Eigenvalues --- 0.07526 0.07793 0.07829 0.09307 0.12597 Eigenvalues --- 0.13355 0.15741 0.15847 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16013 Eigenvalues --- 0.16026 0.16062 0.16335 0.21437 0.21987 Eigenvalues --- 0.22036 0.22369 0.23469 0.23501 0.24111 Eigenvalues --- 0.24557 0.24685 0.24761 0.24872 0.24925 Eigenvalues --- 0.24985 0.24990 0.25001 0.26076 0.26569 Eigenvalues --- 0.27733 0.28670 0.29496 0.31323 0.31417 Eigenvalues --- 0.31714 0.32881 0.34022 0.34221 0.34356 Eigenvalues --- 0.34383 0.34398 0.34421 0.34478 0.34524 Eigenvalues --- 0.34561 0.34592 0.34957 0.35178 0.35209 Eigenvalues --- 0.35310 0.35315 0.35326 0.35381 0.35457 Eigenvalues --- 0.35492 0.35925 0.37604 0.38166 0.40430 Eigenvalues --- 0.41188 0.41335 0.41711 0.41963 0.42433 Eigenvalues --- 0.43406 0.45208 0.45496 0.45705 0.45879 Eigenvalues --- 0.45984 0.46316 0.46424 0.46927 0.48678 Eigenvalues --- 0.49335 0.66377 0.94781 0.97269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.87066473D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02896 0.05660 -0.10480 -0.03608 0.05533 Iteration 1 RMS(Cart)= 0.00073962 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59025 0.00002 0.00001 0.00001 0.00002 2.59026 R2 2.91876 0.00000 -0.00003 0.00000 -0.00003 2.91873 R3 2.29170 -0.00006 -0.00002 -0.00003 -0.00005 2.29165 R4 2.67188 0.00003 -0.00001 0.00004 0.00003 2.67192 R5 2.74556 0.00002 -0.00003 0.00012 0.00010 2.74566 R6 2.29187 -0.00002 -0.00001 0.00001 0.00000 2.29188 R7 2.61725 -0.00002 0.00001 -0.00009 -0.00008 2.61717 R8 2.73474 0.00003 0.00006 0.00002 0.00008 2.73482 R9 2.76155 0.00000 0.00005 0.00012 0.00017 2.76172 R10 2.89391 -0.00001 -0.00003 -0.00005 -0.00008 2.89382 R11 2.71124 0.00001 0.00006 0.00003 0.00009 2.71133 R12 2.06616 0.00000 0.00000 -0.00003 -0.00003 2.06613 R13 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R14 2.05943 0.00000 0.00003 0.00001 0.00004 2.05948 R15 2.64446 0.00002 0.00001 0.00010 0.00011 2.64457 R16 2.43073 -0.00004 -0.00003 -0.00005 -0.00008 2.43065 R17 2.85236 -0.00001 -0.00002 -0.00006 -0.00008 2.85228 R18 2.06626 0.00002 0.00003 0.00006 0.00010 2.06636 R19 2.06916 0.00000 0.00002 -0.00003 0.00000 2.06915 R20 2.64162 0.00000 -0.00002 0.00000 -0.00001 2.64161 R21 2.66051 0.00001 0.00001 -0.00002 -0.00001 2.66049 R22 2.64262 -0.00001 -0.00001 -0.00001 -0.00002 2.64259 R23 2.04913 0.00001 -0.00002 0.00003 0.00001 2.04914 R24 2.77542 0.00001 0.00000 0.00005 0.00005 2.77548 R25 2.65175 -0.00001 -0.00001 -0.00001 -0.00002 2.65174 R26 2.65934 0.00000 -0.00005 0.00001 -0.00004 2.65930 R27 2.64344 0.00000 -0.00003 0.00001 -0.00003 2.64341 R28 2.85374 0.00000 -0.00001 0.00000 0.00000 2.85373 R29 2.63305 0.00001 -0.00004 0.00003 0.00000 2.63304 R30 2.05420 0.00000 0.00001 0.00001 0.00002 2.05421 R31 2.64450 0.00000 -0.00002 0.00000 -0.00002 2.64448 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84946 0.00000 -0.00003 0.00002 -0.00001 2.84945 R34 2.63590 -0.00001 -0.00001 -0.00003 -0.00004 2.63587 R35 2.05148 0.00001 0.00000 0.00003 0.00003 2.05151 R36 2.63443 0.00002 -0.00003 0.00005 0.00001 2.63445 R37 2.05193 0.00000 0.00001 0.00000 0.00001 2.05195 R38 2.64347 -0.00001 -0.00002 -0.00002 -0.00004 2.64343 R39 2.05201 0.00000 0.00001 0.00000 0.00000 2.05202 R40 2.62631 0.00000 0.00000 0.00002 0.00001 2.62633 R41 2.05214 0.00000 0.00000 0.00001 0.00001 2.05216 R42 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R43 2.06518 0.00000 0.00002 0.00001 0.00003 2.06521 R44 2.07031 0.00001 0.00002 0.00000 0.00002 2.07033 R45 2.06897 -0.00001 -0.00001 0.00000 0.00000 2.06897 R46 2.07313 0.00000 0.00000 0.00000 0.00000 2.07313 R47 2.06708 0.00000 0.00000 -0.00001 0.00000 2.06708 R48 2.06716 0.00000 0.00000 0.00001 0.00000 2.06716 A1 1.85603 -0.00001 -0.00004 0.00002 -0.00003 1.85601 A2 2.22529 0.00000 0.00003 -0.00003 0.00000 2.22529 A3 2.20184 0.00001 0.00001 0.00002 0.00003 2.20188 A4 1.95193 0.00000 0.00006 -0.00002 0.00004 1.95197 A5 2.17753 -0.00001 -0.00004 -0.00003 -0.00007 2.17746 A6 2.15003 0.00001 -0.00002 0.00010 0.00008 2.15011 A7 2.18118 -0.00002 -0.00006 -0.00007 -0.00013 2.18105 A8 1.86745 0.00000 -0.00004 0.00003 -0.00001 1.86744 A9 2.23411 0.00002 0.00009 0.00003 0.00013 2.23423 A10 1.78407 0.00000 0.00001 0.00001 0.00003 1.78409 A11 1.86301 0.00002 0.00004 0.00016 0.00020 1.86320 A12 2.00393 -0.00001 -0.00007 0.00015 0.00008 2.00401 A13 1.94196 -0.00002 0.00007 -0.00029 -0.00021 1.94175 A14 2.04717 0.00000 -0.00004 -0.00004 -0.00008 2.04709 A15 1.81953 0.00000 -0.00001 0.00002 0.00001 1.81954 A16 1.94871 0.00000 -0.00001 0.00002 0.00001 1.94872 A17 2.15243 0.00004 0.00001 0.00013 0.00015 2.15258 A18 2.17582 -0.00004 0.00001 -0.00009 -0.00008 2.17574 A19 1.92736 0.00000 -0.00001 -0.00005 -0.00006 1.92730 A20 1.92137 0.00000 -0.00001 -0.00002 -0.00003 1.92134 A21 1.87467 0.00000 -0.00009 0.00003 -0.00006 1.87461 A22 1.89935 -0.00001 0.00000 -0.00004 -0.00003 1.89931 A23 1.91965 0.00001 0.00007 0.00008 0.00014 1.91979 A24 1.92153 0.00000 0.00004 0.00000 0.00004 1.92157 A25 1.92589 -0.00001 -0.00001 -0.00008 -0.00009 1.92580 A26 1.92317 -0.00001 0.00000 0.00000 0.00000 1.92317 A27 1.77515 0.00000 0.00001 0.00002 0.00003 1.77519 A28 1.95373 0.00001 -0.00007 -0.00004 -0.00011 1.95362 A29 1.92711 0.00000 0.00005 0.00015 0.00020 1.92731 A30 1.96698 -0.00001 -0.00004 -0.00019 -0.00023 1.96675 A31 1.93657 0.00001 0.00004 0.00014 0.00019 1.93675 A32 1.90217 0.00000 0.00001 -0.00007 -0.00006 1.90211 A33 2.07358 -0.00008 -0.00005 -0.00026 -0.00032 2.07326 A34 2.09260 0.00007 0.00008 0.00017 0.00025 2.09285 A35 2.11693 0.00001 -0.00003 0.00009 0.00006 2.11700 A36 2.11361 0.00000 0.00001 -0.00002 -0.00001 2.11360 A37 2.06971 -0.00001 -0.00003 -0.00008 -0.00011 2.06961 A38 2.09986 0.00001 0.00002 0.00010 0.00012 2.09997 A39 1.97397 0.00002 0.00001 0.00006 0.00007 1.97404 A40 2.12443 -0.00001 -0.00002 -0.00001 -0.00003 2.12440 A41 2.18476 -0.00001 0.00001 -0.00004 -0.00003 2.18473 A42 2.10086 0.00001 0.00005 0.00002 0.00007 2.10093 A43 2.10662 -0.00001 -0.00003 -0.00001 -0.00004 2.10657 A44 2.07570 0.00000 -0.00002 0.00000 -0.00003 2.07568 A45 2.05650 -0.00001 0.00001 -0.00005 -0.00004 2.05645 A46 2.10747 0.00000 0.00001 0.00002 0.00003 2.10750 A47 2.11917 0.00000 -0.00001 0.00003 0.00002 2.11919 A48 2.11117 0.00001 0.00000 0.00005 0.00005 2.11122 A49 2.08714 0.00000 0.00000 -0.00003 -0.00003 2.08712 A50 2.08487 0.00000 0.00000 -0.00002 -0.00002 2.08484 A51 2.12671 0.00000 0.00000 0.00000 0.00000 2.12671 A52 2.08431 0.00000 -0.00001 -0.00001 -0.00003 2.08428 A53 2.07216 0.00000 0.00001 0.00001 0.00003 2.07219 A54 2.04129 -0.00002 0.00001 -0.00008 -0.00006 2.04123 A55 2.13432 0.00003 0.00004 0.00005 0.00008 2.13440 A56 2.10736 -0.00001 -0.00005 0.00003 -0.00002 2.10734 A57 2.10356 0.00000 0.00002 -0.00001 0.00001 2.10357 A58 2.09637 0.00000 -0.00001 0.00002 0.00001 2.09638 A59 2.08326 0.00000 -0.00002 -0.00001 -0.00003 2.08323 A60 2.09680 0.00000 0.00000 0.00002 0.00001 2.09682 A61 2.08867 0.00000 0.00001 -0.00004 -0.00003 2.08864 A62 2.09771 0.00000 -0.00001 0.00002 0.00001 2.09772 A63 2.08942 0.00000 -0.00002 0.00000 -0.00002 2.08940 A64 2.09698 0.00000 0.00000 0.00000 0.00000 2.09699 A65 2.09678 0.00000 0.00002 0.00000 0.00002 2.09680 A66 2.10089 0.00000 0.00002 -0.00002 0.00000 2.10088 A67 2.09455 0.00001 -0.00001 0.00004 0.00003 2.09458 A68 2.08775 0.00000 -0.00001 -0.00002 -0.00003 2.08772 A69 2.10000 0.00000 0.00001 0.00002 0.00003 2.10003 A70 2.07645 0.00000 -0.00003 0.00001 -0.00001 2.07643 A71 2.10673 0.00000 0.00002 -0.00003 -0.00001 2.10672 A72 1.93261 0.00001 0.00001 0.00004 0.00005 1.93266 A73 1.95170 0.00001 0.00003 0.00010 0.00013 1.95183 A74 1.93228 -0.00001 -0.00006 -0.00006 -0.00012 1.93216 A75 1.88506 -0.00001 -0.00002 -0.00007 -0.00010 1.88497 A76 1.89221 0.00000 0.00001 0.00000 0.00001 1.89222 A77 1.86750 0.00000 0.00003 -0.00002 0.00001 1.86752 A78 1.94001 0.00000 -0.00001 0.00000 -0.00001 1.93999 A79 1.94414 0.00000 0.00001 -0.00001 0.00000 1.94414 A80 1.94492 0.00000 0.00000 0.00002 0.00002 1.94494 A81 1.87440 0.00000 0.00001 0.00002 0.00003 1.87443 A82 1.87021 0.00000 0.00000 -0.00001 -0.00001 1.87020 A83 1.88681 0.00000 -0.00001 -0.00002 -0.00003 1.88678 D1 0.12031 -0.00001 0.00003 -0.00016 -0.00013 0.12017 D2 -3.11143 0.00001 0.00007 0.00043 0.00050 -3.11093 D3 -3.02671 -0.00001 0.00020 -0.00036 -0.00016 -3.02687 D4 0.02474 0.00000 0.00025 0.00023 0.00048 0.02521 D5 -0.16455 0.00000 -0.00010 0.00027 0.00017 -0.16438 D6 1.87602 -0.00001 0.00001 0.00002 0.00002 1.87604 D7 -2.40036 0.00000 -0.00002 0.00022 0.00020 -2.40015 D8 2.98237 0.00000 -0.00027 0.00047 0.00020 2.98257 D9 -1.26024 -0.00001 -0.00016 0.00021 0.00005 -1.26020 D10 0.74657 0.00000 -0.00019 0.00042 0.00023 0.74680 D11 3.08872 -0.00001 -0.00022 -0.00015 -0.00037 3.08836 D12 -0.02285 0.00001 0.00007 -0.00002 0.00004 -0.02281 D13 0.03561 -0.00002 -0.00026 -0.00072 -0.00098 0.03463 D14 -3.07596 0.00000 0.00002 -0.00059 -0.00057 -3.07653 D15 -1.03464 0.00001 0.00006 0.00095 0.00101 -1.03364 D16 1.06304 0.00000 0.00005 0.00086 0.00091 1.06394 D17 -3.12798 0.00000 0.00004 0.00087 0.00090 -3.12708 D18 2.00693 0.00002 0.00011 0.00160 0.00171 2.00864 D19 -2.17857 0.00001 0.00010 0.00151 0.00161 -2.17696 D20 -0.08640 0.00001 0.00009 0.00151 0.00161 -0.08480 D21 -0.09459 -0.00001 -0.00014 0.00022 0.00008 -0.09451 D22 -3.12148 -0.00001 -0.00021 -0.00037 -0.00058 -3.12206 D23 3.07822 0.00001 0.00016 0.00035 0.00051 3.07873 D24 0.05133 0.00001 0.00009 -0.00024 -0.00015 0.05118 D25 0.15821 0.00001 0.00015 -0.00030 -0.00015 0.15806 D26 -3.09992 0.00001 0.00023 0.00031 0.00054 -3.09938 D27 -1.82473 -0.00001 0.00007 -0.00037 -0.00030 -1.82503 D28 1.20033 0.00000 0.00014 0.00025 0.00039 1.20071 D29 2.36627 0.00000 0.00005 -0.00012 -0.00007 2.36619 D30 -0.89186 0.00001 0.00012 0.00049 0.00061 -0.89125 D31 2.23322 0.00000 -0.00006 0.00024 0.00019 2.23340 D32 -2.11705 0.00000 0.00002 0.00020 0.00022 -2.11683 D33 0.10545 0.00000 0.00001 -0.00001 -0.00001 0.10544 D34 -2.13608 -0.00002 -0.00005 -0.00008 -0.00013 -2.13621 D35 2.04303 0.00000 0.00003 0.00015 0.00017 2.04320 D36 -0.07952 -0.00001 0.00003 0.00016 0.00019 -0.07933 D37 2.05154 -0.00001 0.00002 -0.00019 -0.00017 2.05137 D38 -0.05254 0.00000 0.00010 0.00004 0.00014 -0.05240 D39 -2.17509 0.00000 0.00010 0.00005 0.00015 -2.17494 D40 -0.10421 0.00000 -0.00004 0.00020 0.00015 -0.10406 D41 -2.20829 0.00001 0.00004 0.00042 0.00046 -2.20783 D42 1.95235 0.00001 0.00004 0.00044 0.00047 1.95282 D43 1.95689 0.00000 -0.00022 0.00031 0.00009 1.95698 D44 -1.19769 -0.00001 -0.00031 0.00015 -0.00016 -1.19785 D45 -1.05500 0.00000 -0.00031 -0.00036 -0.00066 -1.05566 D46 2.07360 -0.00001 -0.00039 -0.00052 -0.00091 2.07269 D47 -0.06022 0.00000 0.00004 -0.00022 -0.00018 -0.06041 D48 -0.01535 0.00000 -0.00007 0.00037 0.00030 -0.01505 D49 3.13287 0.00000 -0.00007 0.00027 0.00021 3.13308 D50 0.07822 0.00000 0.00007 -0.00035 -0.00028 0.07794 D51 -3.07027 0.00000 0.00007 -0.00025 -0.00019 -3.07045 D52 2.17299 0.00000 -0.00003 -0.00048 -0.00051 2.17248 D53 -0.97550 0.00000 -0.00003 -0.00038 -0.00041 -0.97591 D54 -1.97152 0.00000 -0.00001 -0.00060 -0.00061 -1.97213 D55 1.16318 0.00000 -0.00001 -0.00050 -0.00052 1.16266 D56 3.11461 0.00000 -0.00006 -0.00002 -0.00008 3.11453 D57 -0.03052 0.00000 -0.00006 0.00007 0.00001 -0.03051 D58 -0.01380 0.00000 0.00003 0.00015 0.00018 -0.01363 D59 3.12425 0.00000 0.00002 0.00024 0.00026 3.12451 D60 -3.12968 0.00000 0.00012 0.00005 0.00017 -3.12951 D61 0.03415 0.00000 -0.00003 0.00019 0.00017 0.03432 D62 -0.00141 0.00000 0.00004 -0.00013 -0.00009 -0.00150 D63 -3.12076 -0.00001 -0.00011 0.00002 -0.00009 -3.12085 D64 0.01844 0.00000 -0.00005 -0.00007 -0.00013 0.01832 D65 -3.11372 0.00000 -0.00005 -0.00006 -0.00010 -3.11383 D66 -3.11955 0.00000 -0.00004 -0.00017 -0.00021 -3.11976 D67 0.03147 0.00000 -0.00004 -0.00015 -0.00019 0.03128 D68 3.12383 0.00000 0.00004 0.00047 0.00051 3.12434 D69 -0.01362 0.00000 0.00005 0.00045 0.00050 -0.01312 D70 -0.01030 0.00000 0.00004 0.00036 0.00041 -0.00990 D71 3.13543 0.00000 0.00005 0.00034 0.00040 3.13583 D72 -3.13812 0.00000 0.00000 -0.00002 -0.00002 -3.13814 D73 0.00062 0.00000 0.00001 0.00000 0.00001 0.00063 D74 -0.00060 0.00000 -0.00001 0.00000 -0.00001 -0.00061 D75 3.13814 0.00000 0.00000 0.00002 0.00002 3.13816 D76 3.13773 0.00000 0.00000 0.00003 0.00003 3.13776 D77 -0.00179 0.00000 0.00003 0.00002 0.00005 -0.00173 D78 0.00022 0.00000 0.00001 0.00001 0.00002 0.00025 D79 -3.13930 0.00000 0.00004 0.00000 0.00004 -3.13925 D80 -0.00837 0.00000 0.00001 -0.00001 0.00000 -0.00837 D81 3.12929 0.00000 -0.00001 0.00007 0.00006 3.12935 D82 3.12373 0.00000 0.00001 -0.00003 -0.00002 3.12371 D83 -0.02179 0.00000 -0.00002 0.00005 0.00004 -0.02176 D84 1.49892 -0.00001 -0.00007 -0.00091 -0.00098 1.49794 D85 -2.69465 0.00000 -0.00006 -0.00089 -0.00095 -2.69560 D86 -0.58591 -0.00001 -0.00006 -0.00091 -0.00097 -0.58689 D87 -1.63290 0.00000 -0.00007 -0.00090 -0.00096 -1.63387 D88 0.45671 0.00000 -0.00005 -0.00087 -0.00093 0.45579 D89 2.56545 0.00000 -0.00006 -0.00089 -0.00095 2.56450 D90 -0.00678 0.00000 0.00005 0.00003 0.00008 -0.00670 D91 3.13656 0.00000 0.00003 0.00015 0.00018 3.13674 D92 3.13874 0.00000 0.00008 -0.00006 0.00002 3.13876 D93 -0.00110 0.00000 0.00006 0.00007 0.00013 -0.00098 D94 0.01157 0.00000 -0.00008 0.00004 -0.00004 0.01154 D95 3.13129 0.00000 0.00007 -0.00010 -0.00004 3.13125 D96 -3.13176 0.00000 -0.00005 -0.00008 -0.00014 -3.13189 D97 -0.01204 0.00000 0.00009 -0.00023 -0.00013 -0.01218 D98 -2.93533 0.00000 0.00015 -0.00004 0.00011 -2.93523 D99 -0.83214 0.00000 0.00015 -0.00004 0.00011 -0.83203 D100 1.24858 0.00000 0.00017 -0.00003 0.00014 1.24872 D101 0.22933 0.00000 -0.00001 0.00011 0.00011 0.22944 D102 2.33252 0.00000 -0.00001 0.00012 0.00011 2.33263 D103 -1.86994 0.00000 0.00001 0.00013 0.00014 -1.86980 D104 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00025 D105 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D106 -3.13851 0.00000 0.00000 -0.00003 -0.00003 -3.13854 D107 0.00215 0.00000 -0.00001 -0.00002 -0.00003 0.00212 D108 0.00047 0.00000 0.00000 0.00001 0.00001 0.00048 D109 3.14125 0.00000 -0.00002 0.00001 0.00000 3.14125 D110 -3.14018 0.00000 0.00001 0.00000 0.00000 -3.14018 D111 0.00060 0.00000 -0.00001 0.00001 -0.00001 0.00060 D112 -0.00085 0.00000 0.00000 0.00001 0.00000 -0.00084 D113 3.14023 0.00000 -0.00002 0.00002 0.00000 3.14023 D114 3.14155 0.00000 0.00001 0.00000 0.00001 3.14157 D115 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00054 D116 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D117 3.13998 0.00000 -0.00004 -0.00001 -0.00004 3.13994 D118 -3.14058 0.00000 0.00002 -0.00003 -0.00001 -3.14060 D119 -0.00110 0.00000 -0.00002 -0.00002 -0.00003 -0.00114 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003390 0.001800 NO RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-1.654163D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521653 -2.477483 -0.228848 2 7 0 2.838030 -2.097704 -0.186891 3 6 0 2.977323 -0.699938 -0.025613 4 8 0 4.033534 -0.115880 0.093561 5 6 0 0.693892 -1.173782 -0.255893 6 7 0 1.699494 -0.166894 0.007425 7 8 0 1.079261 -3.606440 -0.247769 8 6 0 3.965116 -3.014610 -0.187053 9 8 0 0.156002 -1.044277 -1.608559 10 7 0 -1.227762 -0.840093 -1.564303 11 6 0 -0.545421 -1.180410 0.643595 12 6 0 1.434012 1.237120 0.137184 13 6 0 0.871588 1.918814 -0.945883 14 6 0 -1.646112 -0.896068 -0.349282 15 6 0 -3.062441 -0.705006 -0.010688 16 6 0 0.563226 3.280160 -0.861188 17 6 0 0.856632 3.942921 0.335219 18 6 0 1.428078 3.263925 1.409382 19 6 0 1.725435 1.897968 1.345677 20 6 0 -3.491306 -0.792480 1.322541 21 6 0 -4.836266 -0.615645 1.647180 22 6 0 -5.768964 -0.349826 0.645734 23 6 0 -5.350258 -0.261797 -0.686071 24 6 0 -4.011270 -0.436767 -1.014731 25 6 0 2.356065 1.190899 2.518713 26 6 0 -0.077023 4.000623 -2.023732 27 1 0 3.909823 -3.687392 0.673019 28 1 0 3.963102 -3.611399 -1.102081 29 1 0 4.873411 -2.414759 -0.133182 30 1 0 -0.482437 -0.424644 1.431333 31 1 0 -0.677988 -2.164844 1.104273 32 1 0 0.679995 1.370057 -1.861302 33 1 0 0.639370 5.003967 0.428177 34 1 0 1.649818 3.804612 2.325673 35 1 0 -2.776225 -1.001765 2.112108 36 1 0 -5.152971 -0.686937 2.683361 37 1 0 -6.816104 -0.212446 0.898249 38 1 0 -6.072902 -0.056197 -1.470170 39 1 0 -3.680954 -0.371194 -2.045574 40 1 0 2.308231 1.812397 3.416378 41 1 0 1.856980 0.240559 2.737903 42 1 0 3.406493 0.960822 2.312888 43 1 0 -1.168700 3.894220 -2.002709 44 1 0 0.147732 5.070923 -2.002464 45 1 0 0.267831 3.599828 -2.981357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370708 0.000000 3 C 2.306502 1.413918 0.000000 4 O 3.462753 2.331417 1.212809 0.000000 5 C 1.544525 2.335748 2.343420 3.520580 0.000000 6 N 2.329437 2.249900 1.384945 2.336185 1.447203 7 O 1.212687 2.318029 3.478469 4.585656 2.463006 8 C 2.502152 1.452942 2.521806 2.913084 3.754237 9 O 2.413023 3.213116 3.253327 4.335249 1.461438 10 N 3.467530 4.473199 4.479950 5.563652 2.348624 11 C 2.591592 3.602620 3.617792 4.733137 1.531346 12 C 3.733622 3.632814 2.482036 2.930875 2.552397 13 C 4.501573 4.536009 3.484090 3.901068 3.173612 14 C 3.542614 4.645193 4.638899 5.750059 2.358276 15 C 4.919673 6.065163 6.039784 7.121151 3.793403 16 C 5.871022 5.877995 4.729401 4.948502 4.496783 17 C 6.479353 6.378690 5.116998 5.159939 5.153304 18 C 5.971292 5.769152 4.491278 4.465744 4.796395 19 C 4.654592 4.421767 3.193239 3.309184 3.614520 20 C 5.511424 6.636451 6.608271 7.654501 4.489179 21 C 6.885423 8.028395 7.991090 9.018694 5.875019 22 C 7.644928 8.822057 8.779000 9.820825 6.577260 23 C 7.234741 8.406414 8.365213 9.417254 6.127685 24 C 5.949401 7.096262 7.063147 8.127124 4.822610 25 C 4.658580 4.285732 3.230298 3.225359 4.006617 26 C 6.909648 7.004363 5.951200 6.190735 5.522139 27 H 2.824995 2.101260 3.206637 3.620327 4.186087 28 H 2.830013 2.096338 3.256862 3.695020 4.164822 29 H 3.353710 2.060628 2.558776 2.457977 4.361590 30 H 3.314623 4.055031 3.764096 4.720060 2.188993 31 H 2.591019 3.746198 4.096816 5.236243 2.171247 32 H 4.263433 4.414310 3.596158 4.156407 3.008097 33 H 7.561892 7.459634 6.181139 6.151842 6.215747 34 H 6.782826 6.523968 5.251836 5.102420 5.688821 35 H 5.111710 6.164928 6.145264 7.157663 4.204609 36 H 7.499175 8.607247 8.569737 9.561644 6.562167 37 H 8.713147 9.896161 9.848979 10.879866 7.658736 38 H 8.067266 9.231428 9.187368 10.226870 6.965125 39 H 5.899496 6.995189 6.965699 8.009644 4.794411 40 H 5.684141 5.343513 4.313562 4.211418 5.000893 41 H 4.037550 3.870963 3.126775 3.443397 3.509409 42 H 4.672793 3.990818 2.900155 2.545169 4.302717 43 H 7.140251 7.433319 6.496515 6.894816 5.674968 44 H 7.874757 7.869130 6.724385 6.811439 6.507314 45 H 6.788378 6.846665 5.879264 6.118997 5.513350 6 7 8 9 10 6 N 0.000000 7 O 3.504324 0.000000 8 C 3.644222 2.946541 0.000000 9 O 2.400744 3.044476 4.517990 0.000000 10 N 3.390038 3.835138 5.795802 1.399447 0.000000 11 C 2.543929 3.052825 4.939556 2.362779 2.335855 12 C 1.434772 4.871766 4.958712 3.144153 3.780861 13 C 2.438114 5.573053 5.872343 3.119474 3.521546 14 C 3.442676 3.845006 6.000034 2.203488 1.286245 15 C 4.792277 5.062431 7.399454 3.609248 2.407907 16 C 3.731993 6.933097 7.186894 4.407398 4.547362 17 C 4.208140 7.575110 7.638238 5.398269 5.552487 18 C 3.716136 7.075997 6.957382 5.411723 5.721822 19 C 2.460741 5.766724 5.612384 4.455046 4.968534 20 C 5.391224 5.592345 7.925589 4.685894 3.668756 21 C 6.753247 6.894138 9.305040 5.975475 4.835836 22 C 7.497918 7.635579 10.126546 6.377251 5.074165 23 C 7.084416 7.260679 9.726417 5.637567 4.254491 24 C 5.807793 6.045540 8.423363 4.252982 2.865767 25 C 2.929378 5.683143 5.253240 5.183692 5.799980 26 C 4.964857 7.896736 8.302154 5.067315 4.996780 27 H 4.209807 2.977664 1.093350 5.126677 6.285499 28 H 4.268435 3.007725 1.092445 4.619593 5.902444 29 H 3.891840 3.978544 1.089828 5.129221 6.461578 30 H 2.618163 3.922003 5.395167 3.167411 3.114794 31 H 3.293525 2.644644 4.893674 3.051339 3.029607 32 H 2.625592 5.246754 5.728912 2.483437 2.934708 33 H 5.295158 8.648093 8.702683 6.400250 6.450520 34 H 4.598869 7.865865 7.627332 6.420389 6.707136 35 H 5.015852 5.217099 7.401578 4.737418 3.992478 36 H 7.374779 7.480356 9.838539 6.836188 5.785618 37 H 8.562187 8.670025 11.192171 7.455621 6.139028 38 H 7.912376 8.077866 10.543263 6.308305 4.909047 39 H 5.762444 6.029806 8.300851 3.919981 2.543548 40 H 3.988623 6.655834 6.247398 6.167874 6.659289 41 H 2.765200 4.931377 4.857544 4.841060 5.403001 42 H 3.082328 5.729996 4.729253 5.473926 6.304937 43 H 5.362819 8.024527 8.796852 5.128250 4.754936 44 H 5.820854 8.901872 9.123814 6.127879 6.084742 45 H 5.017037 7.749917 8.076437 4.844047 4.894664 11 12 13 14 15 11 C 0.000000 12 C 3.165289 0.000000 13 C 3.760258 1.397877 0.000000 14 C 1.509362 3.778135 3.823389 0.000000 15 C 2.643763 4.900184 4.820332 1.468720 0.000000 16 C 4.836337 2.434960 1.398400 4.752274 5.454389 17 C 5.320655 2.773796 2.395507 5.490728 6.089500 18 C 4.922727 2.393003 2.768804 5.463432 6.159040 19 C 3.889231 1.407872 2.445554 4.695407 5.615955 20 C 3.047900 5.457389 5.615310 2.492080 1.403238 21 C 4.442690 6.710381 6.762178 3.773802 2.429603 22 C 5.289166 7.393232 7.195617 4.276254 2.807546 23 C 5.069351 6.996486 6.598025 3.773119 2.426249 24 C 3.913458 5.812047 5.421789 2.499550 1.407243 25 C 4.190203 2.554212 3.838874 5.347733 6.273159 26 C 5.846121 3.819651 2.528942 5.407717 5.925201 27 H 5.112243 5.537831 6.578850 6.301190 7.614101 28 H 5.411457 5.607157 6.337596 6.277181 7.680918 29 H 5.611662 5.023822 5.954405 6.697559 8.118867 30 H 1.093472 2.847641 3.602268 2.178754 2.968914 31 H 1.094948 4.119365 4.824997 2.158675 3.009963 32 H 3.779025 2.140131 1.084359 3.582220 4.662240 33 H 6.300529 3.860735 3.385282 6.374817 6.818239 34 H 5.700781 3.380543 3.855509 6.333635 6.928248 35 H 2.676739 5.161301 5.584589 2.710493 2.162464 36 H 5.062971 7.319382 7.500444 4.640983 3.410065 37 H 6.350060 8.410997 8.188021 5.362135 3.893426 38 H 6.023695 7.785243 7.238887 4.643086 3.407920 39 H 4.209278 5.789126 5.213357 2.700644 2.152846 40 H 4.978811 3.442139 4.593973 6.095310 6.850271 41 H 3.489529 2.817051 4.166271 4.805652 5.713978 42 H 4.794689 2.949697 4.238288 6.005332 7.072559 43 H 5.757019 4.291088 3.030163 5.090050 5.357918 44 H 6.823580 4.575003 3.402369 6.446384 6.901720 45 H 6.054116 4.082605 2.708040 5.550142 6.200579 16 17 18 19 20 16 C 0.000000 17 C 1.398831 0.000000 18 C 2.429757 1.393346 0.000000 19 C 2.851567 2.440835 1.399399 0.000000 20 C 6.147707 6.504106 6.376699 5.869704 0.000000 21 C 7.115035 7.410186 7.372219 7.033141 1.394840 22 C 7.452802 7.900799 8.089485 7.855477 2.416969 23 C 6.895319 7.566253 7.922593 7.671898 2.787804 24 C 5.896197 6.685844 7.011273 6.628144 2.420690 25 C 4.359245 3.819629 2.527688 1.507864 6.289385 26 C 1.510130 2.537655 3.820252 4.361528 6.769690 27 H 7.880373 8.225434 7.417688 6.034920 7.973650 28 H 7.688353 8.293596 7.746217 6.430536 8.330263 29 H 7.179122 7.534853 6.818891 5.540433 8.644039 30 H 4.480473 4.697893 4.154045 3.205707 3.033221 31 H 5.920450 6.344392 5.830964 4.726644 3.137798 32 H 2.159249 3.387556 3.852757 3.414139 5.675665 33 H 2.154013 1.087043 2.147690 3.415930 7.173644 34 H 3.407611 2.147132 1.086784 2.145088 6.969267 35 H 6.190906 6.387872 6.030431 5.409326 1.085614 36 H 7.808752 7.941328 7.780908 7.468842 2.150372 37 H 8.351552 8.743852 8.961748 8.809762 3.401580 38 H 7.452540 8.201880 8.693660 8.518322 3.873756 39 H 5.722606 6.698467 7.159121 6.773382 3.399654 40 H 4.847364 4.017438 2.628618 2.152853 6.693591 41 H 4.885328 4.525602 3.330115 2.168549 5.628017 42 H 4.851624 4.393846 3.167764 2.153996 7.185714 43 H 2.163264 3.093583 4.333924 4.855176 6.198140 44 H 2.163787 2.690667 4.067581 4.875124 7.660140 45 H 2.164385 3.385864 4.553855 4.872797 7.207428 21 22 23 24 25 21 C 0.000000 22 C 1.394088 0.000000 23 C 2.415255 1.398845 0.000000 24 C 2.792560 2.419544 1.389792 0.000000 25 C 7.466779 8.479268 8.471622 7.461734 0.000000 26 C 7.578649 7.645303 6.911192 6.015547 5.869265 27 H 9.320874 10.238116 9.966490 8.726899 5.442286 28 H 9.693392 10.411812 9.906138 8.583503 6.225335 29 H 10.034158 10.868800 10.462521 9.144788 5.135208 30 H 4.363358 5.345104 5.310895 4.293721 3.442306 31 H 4.470575 5.424259 5.353226 4.311287 4.739951 32 H 6.832393 7.129677 6.356734 5.097966 4.693169 33 H 7.940315 8.353274 8.052668 7.301508 4.675133 34 H 7.878344 8.667173 8.637554 7.822756 2.714322 35 H 2.146862 3.395846 3.873372 3.409059 5.595847 36 H 1.085843 2.155231 3.401873 3.878396 7.742028 37 H 2.154815 1.085881 2.158983 3.402485 9.419339 38 H 3.400018 2.157694 1.085954 2.145364 9.408184 39 H 3.876975 3.406373 2.155642 1.084456 7.727771 40 H 7.750438 8.808676 8.932235 8.039251 1.092863 41 H 6.835371 7.929739 7.995014 6.998385 1.095572 42 H 8.418521 9.417336 9.336447 8.249213 1.094851 43 H 6.863790 6.796220 6.040814 5.273874 6.338389 44 H 8.396261 8.450134 7.771659 6.971912 6.353924 45 H 8.077461 8.074556 7.193289 6.202614 6.357234 26 27 28 29 30 26 C 0.000000 27 H 9.070445 0.000000 28 H 8.666887 1.777524 0.000000 29 H 8.320944 1.788310 1.788680 0.000000 30 H 5.628927 5.523813 6.027969 5.923966 0.000000 31 H 6.939637 4.853055 5.338561 5.693135 1.781434 32 H 2.742140 6.514013 6.014160 5.907282 3.926022 33 H 2.744408 9.289539 9.360204 8.560358 5.633347 34 H 4.683772 7.998063 8.491054 7.424157 4.820058 35 H 7.029563 7.347572 7.909471 8.096593 2.461298 36 H 8.360334 9.755944 10.294893 10.556828 4.842547 37 H 8.467770 11.277033 11.478043 11.939799 6.359602 38 H 7.260495 10.836680 10.653465 11.277062 6.309340 39 H 5.665826 8.718245 8.355877 9.000586 4.724642 40 H 6.330289 6.351283 7.250699 6.086738 4.090548 41 H 6.368015 4.889449 5.832564 4.938897 2.760886 42 H 6.338891 4.954635 5.733850 4.419237 4.221425 43 H 1.097052 9.509561 9.136785 8.933391 5.560233 44 H 1.093851 9.900485 9.526303 9.047745 6.510709 45 H 1.093895 8.928725 8.317962 8.093128 6.019228 31 32 33 34 35 31 H 0.000000 32 H 4.809811 0.000000 33 H 7.320137 4.295191 0.000000 34 H 6.522646 4.939471 2.461696 0.000000 35 H 2.602130 5.775724 7.111311 6.537334 0.000000 36 H 4.970231 7.675199 8.427542 8.159650 2.464623 37 H 6.444437 8.143152 9.111313 9.478719 4.291515 38 H 6.338710 6.912945 8.617632 9.431579 4.959324 39 H 4.707071 4.699339 7.326459 8.059918 4.301450 40 H 5.484687 5.540823 4.679804 2.364755 5.955865 41 H 3.857561 4.879933 5.432078 3.593790 4.837518 42 H 5.283326 5.002512 5.249393 3.342636 6.489843 43 H 6.826888 3.131943 3.226433 5.165943 6.594432 44 H 7.917699 3.741609 2.480767 4.753164 7.896630 45 H 7.128702 2.529086 3.706019 5.487840 7.508950 36 37 38 39 40 36 H 0.000000 37 H 2.485514 0.000000 38 H 4.300689 2.487201 0.000000 39 H 4.962797 4.303540 2.480268 0.000000 40 H 7.902754 9.679589 9.879949 8.394720 0.000000 41 H 7.071254 8.877608 8.982148 7.343337 1.770489 42 H 8.724493 10.386493 10.256939 8.426290 1.774556 43 H 7.669463 7.561311 6.319857 4.950456 6.766797 44 H 9.121807 9.209947 8.078799 6.654122 6.682035 45 H 8.935909 8.931232 7.473627 5.677817 6.949040 41 42 43 44 45 41 H 0.000000 42 H 1.760797 0.000000 43 H 6.706519 6.939856 0.000000 44 H 6.980331 6.792254 1.765680 0.000000 45 H 6.820559 6.696610 1.762964 1.771095 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 1.489267 -2.498114 -0.230028 2 7 0 2.810538 -2.133640 -0.214467 3 6 0 2.968959 -0.735923 -0.071454 4 8 0 4.033825 -0.163229 0.023346 5 6 0 0.676549 -1.185001 -0.258016 6 7 0 1.698225 -0.187317 -0.023062 7 8 0 1.033377 -3.621846 -0.228689 8 6 0 3.926604 -3.063889 -0.223097 9 8 0 0.117438 -1.064202 -1.602859 10 7 0 -1.262885 -0.843022 -1.537736 11 6 0 -0.547379 -1.166775 0.662139 12 6 0 1.451496 1.221129 0.095154 13 6 0 0.878902 1.897350 -0.986014 14 6 0 -1.661272 -0.880417 -0.315314 15 6 0 -3.069333 -0.668679 0.044782 16 6 0 0.588041 3.263143 -0.911649 17 6 0 0.909393 3.935678 0.272057 18 6 0 1.490887 3.261948 1.344141 19 6 0 1.771047 1.891910 1.290998 20 6 0 -3.476606 -0.736122 1.385923 21 6 0 -4.813716 -0.539618 1.731032 22 6 0 -5.760015 -0.273882 0.742405 23 6 0 -5.362869 -0.205747 -0.597147 24 6 0 -4.031775 -0.400360 -0.946199 25 6 0 2.413054 1.190510 2.461262 26 6 0 -0.063249 3.978168 -2.071414 27 1 0 3.877948 -3.726311 0.645376 28 1 0 3.902112 -3.670798 -1.131117 29 1 0 4.842669 -2.474366 -0.191287 30 1 0 -0.462212 -0.403061 1.440065 31 1 0 -0.683706 -2.144347 1.136142 32 1 0 0.665430 1.340726 -1.891792 33 1 0 0.706220 5.000216 0.356571 34 1 0 1.734420 3.810152 2.250377 35 1 0 -2.750794 -0.945099 2.165719 36 1 0 -5.113682 -0.595539 2.773121 37 1 0 -6.801051 -0.121191 1.010861 38 1 0 -6.096193 -0.000303 -1.371308 39 1 0 -3.718177 -0.350259 -1.983113 40 1 0 2.387706 1.822526 3.352477 41 1 0 1.906608 0.248707 2.699582 42 1 0 3.457077 0.945616 2.240486 43 1 0 -1.155591 3.885054 -2.030884 44 1 0 0.174400 5.045878 -2.066090 45 1 0 0.260638 3.562607 -3.030066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692289 0.1625263 0.1223363 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 2319.0368294324 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) = -1163.53066653 A.U. after 7 cycles Convg = 0.4544D-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 -0.000012316 -0.000014810 0.000000021 2 7 0.000006564 -0.000036646 0.000040372 3 6 0.000008703 0.000035428 -0.000019368 4 8 -0.000020952 0.000000667 0.000002670 5 6 -0.000034897 -0.000001023 -0.000038642 6 7 0.000051331 0.000021055 -0.000020572 7 8 0.000004574 0.000012002 -0.000000636 8 6 0.000007940 0.000031378 -0.000010220 9 8 0.000005776 0.000002857 0.000046883 10 7 -0.000000141 -0.000005502 -0.000019838 11 6 -0.000001450 0.000001858 0.000031798 12 6 -0.000002642 -0.000022264 0.000016109 13 6 -0.000012994 0.000004028 -0.000009199 14 6 0.000004756 0.000002534 0.000002138 15 6 0.000002447 0.000000408 0.000005346 16 6 -0.000003467 0.000005140 -0.000003428 17 6 0.000002907 0.000015193 -0.000001889 18 6 -0.000001342 0.000001595 0.000003181 19 6 -0.000000012 -0.000005024 0.000009546 20 6 0.000007324 -0.000001734 0.000007294 21 6 0.000004012 -0.000003700 0.000012058 22 6 -0.000007393 -0.000000598 -0.000003903 23 6 -0.000004585 -0.000000537 -0.000003254 24 6 -0.000009941 0.000000711 -0.000014820 25 6 0.000010419 -0.000000919 0.000000039 26 6 -0.000006145 0.000000282 0.000005535 27 1 -0.000005863 -0.000006034 -0.000008153 28 1 0.000009035 -0.000001125 -0.000010133 29 1 -0.000008304 -0.000008114 0.000006445 30 1 -0.000003388 -0.000007806 -0.000007508 31 1 0.000005995 0.000001866 -0.000008027 32 1 0.000002573 -0.000002092 -0.000002212 33 1 -0.000003184 -0.000003404 0.000002390 34 1 -0.000000078 -0.000001109 0.000000578 35 1 0.000002183 -0.000001927 -0.000000518 36 1 0.000001913 -0.000002559 -0.000001612 37 1 0.000002148 -0.000002339 0.000001366 38 1 0.000001572 -0.000001695 0.000000377 39 1 0.000001335 -0.000000661 -0.000000054 40 1 -0.000001132 -0.000001955 -0.000004817 41 1 0.000000051 0.000003201 -0.000000275 42 1 -0.000002452 -0.000004780 -0.000001949 43 1 0.000000693 -0.000003825 -0.000004120 44 1 -0.000004148 -0.000000529 0.000003653 45 1 0.000002571 0.000002509 -0.000002653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051331 RMS 0.000012211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036032 RMS 0.000006010 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= -3.15D-07 DEPred=-1.65D-07 R= 1.90D+00 Trust test= 1.90D+00 RLast= 5.03D-03 DXMaxT set to 2.47D-01 ITU= 0 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00410 0.00591 0.00698 0.00757 Eigenvalues --- 0.01063 0.01168 0.01293 0.01384 0.01417 Eigenvalues --- 0.01496 0.01616 0.01673 0.01759 0.01831 Eigenvalues --- 0.01943 0.02028 0.02088 0.02098 0.02103 Eigenvalues --- 0.02119 0.02123 0.02126 0.02133 0.02145 Eigenvalues --- 0.02146 0.02154 0.02169 0.02198 0.02589 Eigenvalues --- 0.02960 0.04584 0.04709 0.05541 0.05746 Eigenvalues --- 0.06134 0.07049 0.07114 0.07132 0.07224 Eigenvalues --- 0.07509 0.07823 0.07843 0.09306 0.12558 Eigenvalues --- 0.13348 0.15784 0.15877 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16019 Eigenvalues --- 0.16026 0.16163 0.16430 0.21455 0.22001 Eigenvalues --- 0.22039 0.22453 0.23499 0.23552 0.24411 Eigenvalues --- 0.24577 0.24710 0.24803 0.24896 0.24971 Eigenvalues --- 0.24989 0.24993 0.25235 0.26271 0.26693 Eigenvalues --- 0.27754 0.28713 0.31087 0.31346 0.31481 Eigenvalues --- 0.31766 0.33933 0.34030 0.34249 0.34362 Eigenvalues --- 0.34389 0.34398 0.34467 0.34514 0.34533 Eigenvalues --- 0.34577 0.34854 0.35169 0.35208 0.35303 Eigenvalues --- 0.35314 0.35321 0.35380 0.35456 0.35473 Eigenvalues --- 0.35877 0.36710 0.37710 0.38298 0.40734 Eigenvalues --- 0.41268 0.41364 0.41586 0.41910 0.42496 Eigenvalues --- 0.43913 0.45221 0.45460 0.45705 0.45892 Eigenvalues --- 0.46139 0.46411 0.46913 0.47036 0.49329 Eigenvalues --- 0.52174 0.67269 0.94386 0.97571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.34318596D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39911 -0.27892 -0.12905 -0.02064 0.02951 Iteration 1 RMS(Cart)= 0.00085257 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59026 0.00001 0.00001 0.00002 0.00003 2.59029 R2 2.91873 0.00000 -0.00001 -0.00002 -0.00003 2.91870 R3 2.29165 -0.00001 -0.00004 0.00000 -0.00003 2.29161 R4 2.67192 0.00003 0.00002 0.00003 0.00005 2.67197 R5 2.74566 -0.00001 0.00005 -0.00002 0.00003 2.74569 R6 2.29188 -0.00002 0.00000 0.00001 0.00000 2.29188 R7 2.61717 -0.00002 -0.00004 -0.00007 -0.00011 2.61706 R8 2.73482 0.00002 0.00008 0.00002 0.00011 2.73492 R9 2.76172 -0.00004 0.00008 0.00001 0.00009 2.76181 R10 2.89382 0.00001 -0.00004 -0.00002 -0.00006 2.89376 R11 2.71133 -0.00002 0.00007 -0.00003 0.00004 2.71136 R12 2.06613 0.00000 -0.00001 -0.00001 -0.00003 2.06610 R13 2.06442 0.00001 0.00000 0.00002 0.00002 2.06444 R14 2.05948 -0.00001 0.00003 -0.00003 0.00000 2.05948 R15 2.64457 -0.00001 0.00007 -0.00001 0.00006 2.64464 R16 2.43065 0.00001 -0.00005 0.00000 -0.00006 2.43060 R17 2.85228 0.00001 -0.00005 0.00003 -0.00003 2.85226 R18 2.06636 -0.00001 0.00006 -0.00001 0.00005 2.06641 R19 2.06915 -0.00001 0.00000 -0.00002 -0.00001 2.06914 R20 2.64161 0.00001 0.00000 0.00001 0.00001 2.64161 R21 2.66049 0.00000 -0.00002 0.00000 -0.00003 2.66046 R22 2.64259 0.00000 -0.00001 0.00001 0.00000 2.64259 R23 2.04914 0.00000 -0.00001 0.00001 0.00000 2.04914 R24 2.77548 0.00000 0.00003 0.00000 0.00004 2.77552 R25 2.65174 0.00000 -0.00001 0.00001 -0.00001 2.65173 R26 2.65930 0.00002 -0.00003 0.00001 -0.00002 2.65928 R27 2.64341 0.00001 -0.00003 0.00002 -0.00001 2.64340 R28 2.85373 0.00000 0.00000 -0.00001 -0.00001 2.85372 R29 2.63304 0.00001 -0.00001 0.00001 0.00000 2.63304 R30 2.05421 0.00000 0.00001 -0.00001 0.00001 2.05422 R31 2.64448 0.00001 -0.00002 0.00001 0.00000 2.64448 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84945 0.00000 -0.00001 -0.00001 -0.00002 2.84943 R34 2.63587 0.00000 -0.00002 0.00000 -0.00002 2.63585 R35 2.05151 0.00000 0.00002 0.00000 0.00001 2.05153 R36 2.63445 0.00001 0.00000 0.00002 0.00001 2.63446 R37 2.05195 0.00000 0.00001 -0.00001 0.00000 2.05195 R38 2.64343 0.00001 -0.00003 0.00001 -0.00002 2.64341 R39 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R40 2.62633 0.00000 0.00000 0.00001 0.00001 2.62634 R41 2.05216 0.00000 0.00001 0.00000 0.00000 2.05216 R42 2.04932 0.00000 0.00000 0.00000 0.00000 2.04933 R43 2.06521 -0.00001 0.00002 -0.00001 0.00001 2.06522 R44 2.07033 0.00000 0.00002 -0.00001 0.00001 2.07034 R45 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 R46 2.07313 0.00000 0.00000 -0.00001 0.00000 2.07313 R47 2.06708 0.00000 0.00000 -0.00001 -0.00001 2.06707 R48 2.06716 0.00000 0.00000 0.00001 0.00001 2.06717 A1 1.85601 0.00000 -0.00002 0.00000 -0.00002 1.85598 A2 2.22529 0.00000 0.00000 0.00002 0.00002 2.22531 A3 2.20188 0.00000 0.00002 -0.00002 0.00001 2.20188 A4 1.95197 0.00000 0.00003 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D52 2.17248 0.00000 -0.00021 -0.00011 -0.00032 2.17216 D53 -0.97591 0.00000 -0.00015 -0.00020 -0.00035 -0.97626 D54 -1.97213 0.00001 -0.00026 -0.00012 -0.00038 -1.97251 D55 1.16266 0.00000 -0.00020 -0.00021 -0.00041 1.16226 D56 3.11453 0.00000 -0.00001 -0.00004 -0.00006 3.11448 D57 -0.03051 0.00000 0.00002 -0.00003 -0.00001 -0.03053 D58 -0.01363 0.00000 0.00002 -0.00002 0.00000 -0.01363 D59 3.12451 0.00000 0.00005 -0.00001 0.00004 3.12455 D60 -3.12951 0.00000 0.00007 0.00005 0.00012 -3.12939 D61 0.03432 0.00000 0.00012 0.00007 0.00019 0.03451 D62 -0.00150 0.00000 0.00004 0.00003 0.00006 -0.00144 D63 -3.12085 0.00000 0.00009 0.00004 0.00013 -3.12072 D64 0.01832 0.00000 -0.00005 -0.00001 -0.00006 0.01826 D65 -3.11383 0.00000 -0.00006 -0.00001 -0.00007 -3.11390 D66 -3.11976 0.00000 -0.00008 -0.00002 -0.00010 -3.11987 D67 0.03128 0.00000 -0.00009 -0.00003 -0.00012 0.03116 D68 3.12434 0.00000 0.00020 0.00037 0.00057 3.12491 D69 -0.01312 0.00000 0.00019 0.00043 0.00061 -0.01250 D70 -0.00990 0.00000 0.00013 0.00046 0.00060 -0.00930 D71 3.13583 0.00000 0.00012 0.00052 0.00064 3.13647 D72 -3.13814 0.00000 -0.00002 0.00004 0.00002 -3.13812 D73 0.00063 0.00000 0.00000 0.00003 0.00003 0.00066 D74 -0.00061 0.00000 0.00000 -0.00001 -0.00002 -0.00063 D75 3.13816 0.00000 0.00001 -0.00002 -0.00001 3.13815 D76 3.13776 0.00000 0.00003 -0.00003 -0.00001 3.13775 D77 -0.00173 0.00000 0.00004 -0.00002 0.00002 -0.00171 D78 0.00025 0.00000 0.00001 0.00002 0.00003 0.00028 D79 -3.13925 0.00000 0.00003 0.00004 0.00006 -3.13919 D80 -0.00837 0.00000 0.00003 0.00002 0.00005 -0.00831 D81 3.12935 0.00000 0.00000 0.00004 0.00004 3.12939 D82 3.12371 0.00000 0.00004 0.00003 0.00007 3.12378 D83 -0.02176 0.00000 0.00001 0.00005 0.00006 -0.02170 D84 1.49794 0.00000 -0.00045 -0.00113 -0.00158 1.49636 D85 -2.69560 0.00000 -0.00043 -0.00110 -0.00152 -2.69712 D86 -0.58689 0.00000 -0.00044 -0.00112 -0.00155 -0.58844 D87 -1.63387 -0.00001 -0.00045 -0.00114 -0.00159 -1.63546 D88 0.45579 0.00000 -0.00043 -0.00110 -0.00154 0.45425 D89 2.56450 0.00000 -0.00045 -0.00112 -0.00157 2.56293 D90 -0.00670 0.00000 0.00002 -0.00001 0.00001 -0.00669 D91 3.13674 0.00000 0.00004 -0.00001 0.00003 3.13678 D92 3.13876 0.00000 0.00005 -0.00003 0.00002 3.13879 D93 -0.00098 0.00000 0.00007 -0.00002 0.00004 -0.00094 D94 0.01154 0.00000 -0.00006 -0.00001 -0.00007 0.01147 D95 3.13125 0.00000 -0.00011 -0.00003 -0.00014 3.13112 D96 -3.13189 0.00000 -0.00008 -0.00002 -0.00009 -3.13199 D97 -0.01218 0.00000 -0.00013 -0.00003 -0.00016 -0.01234 D98 -2.93523 0.00000 -0.00008 -0.00002 -0.00009 -2.93532 D99 -0.83203 0.00000 -0.00007 -0.00003 -0.00010 -0.83213 D100 1.24872 0.00000 -0.00006 -0.00005 -0.00011 1.24861 D101 0.22944 0.00000 -0.00002 0.00000 -0.00002 0.22941 D102 2.33263 0.00000 -0.00002 -0.00001 -0.00003 2.33260 D103 -1.86980 0.00000 -0.00001 -0.00003 -0.00004 -1.86984 D104 0.00025 0.00000 0.00000 0.00000 0.00000 0.00024 D105 3.14091 0.00000 0.00000 -0.00001 -0.00001 3.14090 D106 -3.13854 0.00000 -0.00002 0.00001 -0.00001 -3.13855 D107 0.00212 0.00000 -0.00002 0.00000 -0.00002 0.00210 D108 0.00048 0.00000 0.00001 0.00001 0.00001 0.00049 D109 3.14125 0.00000 0.00000 -0.00001 -0.00001 3.14124 D110 -3.14018 0.00000 0.00000 0.00002 0.00002 -3.14016 D111 0.00060 0.00000 -0.00001 0.00000 0.00000 0.00059 D112 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D113 3.14023 0.00000 0.00000 -0.00002 -0.00002 3.14020 D114 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14159 D115 -0.00054 0.00000 0.00000 -0.00001 0.00000 -0.00055 D116 0.00048 0.00000 -0.00001 -0.00002 -0.00003 0.00045 D117 3.13994 0.00000 -0.00002 -0.00003 -0.00006 3.13988 D118 -3.14060 0.00000 -0.00001 0.00001 0.00000 -3.14059 D119 -0.00114 0.00000 -0.00002 -0.00001 -0.00003 -0.00117 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003647 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-1.062786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521582 -2.477501 -0.228880 2 7 0 2.837984 -2.097792 -0.186618 3 6 0 2.977413 -0.699972 -0.025673 4 8 0 4.033686 -0.116065 0.093694 5 6 0 0.693937 -1.173747 -0.256127 6 7 0 1.699679 -0.166824 0.006837 7 8 0 1.079115 -3.606409 -0.247753 8 6 0 3.965002 -3.014804 -0.187165 9 8 0 0.155910 -1.044372 -1.608801 10 7 0 -1.227891 -0.840231 -1.564445 11 6 0 -0.545260 -1.180010 0.643468 12 6 0 1.434119 1.237157 0.136998 13 6 0 0.871829 1.918971 -0.946068 14 6 0 -1.646039 -0.895958 -0.349374 15 6 0 -3.062360 -0.704919 -0.010644 16 6 0 0.563265 3.280257 -0.861171 17 6 0 0.856277 3.942770 0.335465 18 6 0 1.427585 3.263644 1.409621 19 6 0 1.725214 1.897758 1.345688 20 6 0 -3.490985 -0.791424 1.322722 21 6 0 -4.835920 -0.614634 1.647445 22 6 0 -5.768858 -0.349818 0.645945 23 6 0 -5.350394 -0.262768 -0.685988 24 6 0 -4.011416 -0.437718 -1.014733 25 6 0 2.355841 1.190559 2.518631 26 6 0 -0.076748 4.000886 -2.023734 27 1 0 3.908570 -3.689059 0.671658 28 1 0 3.963963 -3.610029 -1.103226 29 1 0 4.873257 -2.415076 -0.131252 30 1 0 -0.482188 -0.423767 1.430778 31 1 0 -0.677805 -2.164149 1.104768 32 1 0 0.680504 1.370264 -1.861575 33 1 0 0.638819 5.003763 0.428619 34 1 0 1.648970 3.804183 2.326085 35 1 0 -2.775728 -0.999911 2.112350 36 1 0 -5.152425 -0.685183 2.683740 37 1 0 -6.815984 -0.212485 0.898543 38 1 0 -6.073196 -0.057977 -1.470155 39 1 0 -3.681288 -0.372956 -2.045688 40 1 0 2.307831 1.811843 3.416442 41 1 0 1.856936 0.240076 2.737638 42 1 0 3.406315 0.960721 2.312780 43 1 0 -1.168303 3.893005 -2.003941 44 1 0 0.146595 5.071454 -2.001311 45 1 0 0.269617 3.601386 -2.981361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370722 0.000000 3 C 2.306587 1.413946 0.000000 4 O 3.462817 2.331420 1.212810 0.000000 5 C 1.544511 2.335729 2.343467 3.520652 0.000000 6 N 2.329487 2.249845 1.384886 2.336174 1.447259 7 O 1.212669 2.318035 3.478539 4.585693 2.462981 8 C 2.502146 1.452956 2.521876 2.913123 3.754213 9 O 2.413111 3.213382 3.253581 4.335595 1.461485 10 N 3.467563 4.473389 4.480187 5.563994 2.348691 11 C 2.591585 3.602459 3.617653 4.732967 1.531313 12 C 3.733658 3.632830 2.482074 2.931012 2.552425 13 C 4.501723 4.536179 3.484176 3.901258 3.173731 14 C 3.542545 4.645144 4.638912 5.750114 2.358251 15 C 4.919573 6.065074 6.039793 7.121200 3.793392 16 C 5.871110 5.878161 4.729523 4.948796 4.496810 17 C 6.479275 6.378724 5.117099 5.160283 5.153163 18 C 5.971119 5.769072 4.491357 4.466078 4.796185 19 C 4.654420 4.421610 3.193248 3.309383 3.614345 20 C 5.511457 6.636306 6.608079 7.654233 4.489154 21 C 6.885398 8.028222 7.990919 9.018460 5.874990 22 C 7.644794 8.821922 8.779006 9.820870 6.577257 23 C 7.234504 8.406321 8.365377 9.417557 6.127691 24 C 5.949147 7.096190 7.063339 8.127468 4.822610 25 C 4.658269 4.285334 3.230162 3.225330 4.006389 26 C 6.909824 7.004608 5.951321 6.190997 5.522247 27 H 2.824280 2.101173 3.207486 3.621600 4.185863 28 H 2.830605 2.096392 3.256199 3.693950 4.164867 29 H 3.353677 2.060599 2.558701 2.457830 4.361560 30 H 3.314722 4.054858 3.763825 4.719702 2.188924 31 H 2.591160 3.746045 4.096624 5.235939 2.171314 32 H 4.263614 4.414478 3.596138 4.156450 3.008262 33 H 7.561804 7.459686 6.181262 6.152229 6.215589 34 H 6.782598 6.523859 5.251947 5.102821 5.688558 35 H 5.111898 6.164768 6.144896 7.157114 4.204578 36 H 7.499209 8.607035 8.569446 9.561216 6.562123 37 H 8.713001 9.896013 9.848982 10.879909 7.658733 38 H 8.066940 9.231330 9.187612 10.227319 6.965120 39 H 5.899133 6.995149 6.966040 8.010229 4.794412 40 H 5.683752 5.343066 4.313434 4.211420 5.000616 41 H 4.037068 3.870317 3.126507 3.443184 3.509144 42 H 4.672647 3.990551 2.900038 2.545075 4.302585 43 H 7.139305 7.432540 6.495841 6.894447 5.674043 44 H 7.875204 7.869865 6.725031 6.812406 6.507518 45 H 6.789435 6.847461 5.879620 6.119118 5.514421 6 7 8 9 10 6 N 0.000000 7 O 3.504377 0.000000 8 C 3.644217 2.946526 0.000000 9 O 2.400749 3.044470 4.518056 0.000000 10 N 3.390142 3.835061 5.795844 1.399481 0.000000 11 C 2.543933 3.052913 4.939523 2.362785 2.335875 12 C 1.434792 4.871775 4.958793 3.144361 3.781103 13 C 2.438013 5.573190 5.872461 3.119801 3.521989 14 C 3.442724 3.844911 5.999967 2.203453 1.286216 15 C 4.792375 5.062280 7.399361 3.609237 2.407879 16 C 3.731922 6.933149 7.187064 4.407641 4.547665 17 C 4.208098 7.574953 7.638400 5.398358 5.552523 18 C 3.716174 7.075729 6.957522 5.411749 5.721749 19 C 2.460828 5.766485 5.612446 4.455092 4.968529 20 C 5.391166 5.592526 7.925587 4.685900 3.668747 21 C 6.753235 6.894210 9.304990 5.975465 4.835804 22 C 7.498066 7.635366 10.126414 6.377238 5.074122 23 C 7.084683 7.260204 9.726208 5.637542 4.254431 24 C 5.808062 6.045028 8.423152 4.252946 2.865696 25 C 2.929531 5.682765 5.253172 5.183658 5.799892 26 C 4.964747 7.896902 8.302327 5.067635 4.997248 27 H 4.210384 2.976234 1.093336 5.126142 6.284840 28 H 4.267890 3.009019 1.092457 4.619466 5.902529 29 H 3.891696 3.978488 1.089829 5.129848 6.462057 30 H 2.618047 3.922287 5.395248 3.167232 3.114623 31 H 3.293507 2.645031 4.893706 3.051629 3.029860 32 H 2.625323 5.246960 5.728909 2.483860 2.935396 33 H 5.295120 8.647913 8.702879 6.400329 6.450517 34 H 4.598955 7.865511 7.627517 6.420362 6.706947 35 H 5.015624 5.217636 7.401689 4.737452 3.992508 36 H 7.374675 7.480595 9.838531 6.836179 5.785592 37 H 8.562344 8.669792 11.192025 7.455610 6.138987 38 H 7.912707 8.077202 10.542974 6.308246 4.908950 39 H 5.762825 6.029032 8.300556 3.919918 2.543443 40 H 3.988782 6.655338 6.247297 6.167803 6.659133 41 H 2.765425 4.930823 4.857227 4.840954 5.402882 42 H 3.082425 5.729823 4.729340 5.473969 6.304932 43 H 5.361973 8.023484 8.795983 5.127121 4.753970 44 H 5.821021 8.902240 9.124633 6.128416 6.085071 45 H 5.017350 7.751142 8.076965 4.845607 4.896748 11 12 13 14 15 11 C 0.000000 12 C 3.164988 0.000000 13 C 3.760113 1.397881 0.000000 14 C 1.509349 3.778109 3.823549 0.000000 15 C 2.643740 4.900181 4.820545 1.468740 0.000000 16 C 4.835984 2.434950 1.398398 4.752234 5.454372 17 C 5.319967 2.773740 2.395481 5.490344 6.089049 18 C 4.921907 2.392961 2.768805 5.462922 6.158429 19 C 3.888550 1.407857 2.445580 4.695043 5.615552 20 C 3.047898 5.456897 5.614961 2.492119 1.403235 21 C 4.442677 6.709990 6.761942 3.773827 2.429594 22 C 5.289159 7.393267 7.195876 4.276279 2.807551 23 C 5.069329 6.996906 6.598764 3.773126 2.426250 24 C 3.913421 5.812533 5.422617 2.499539 1.407231 25 C 4.189538 2.554197 3.838882 5.347341 6.272716 26 C 5.845951 3.819643 2.528939 5.407886 5.925454 27 H 5.112018 5.538627 6.579426 6.300604 7.613442 28 H 5.411934 5.606557 6.336864 6.277468 7.681315 29 H 5.611230 5.023787 5.954773 6.697501 8.118694 30 H 1.093498 2.846887 3.601552 2.178636 2.968843 31 H 1.094941 4.118942 4.824849 2.158776 3.009917 32 H 3.779105 2.140080 1.084361 3.582642 4.662763 33 H 6.299781 3.860681 3.385261 6.374367 6.817677 34 H 5.699827 3.380516 3.855510 6.332969 6.927405 35 H 2.676759 5.160359 5.583768 2.710551 2.162471 36 H 5.062957 7.318732 7.499917 4.641007 3.410054 37 H 6.350051 8.411041 8.188294 5.362160 3.893432 38 H 6.023656 7.785890 7.239914 4.643068 3.407909 39 H 4.209224 5.789989 5.214688 2.700602 2.152830 40 H 4.978022 3.442149 4.594025 6.094804 6.849668 41 H 3.488946 2.817140 4.166391 4.805315 5.713628 42 H 4.794192 2.949577 4.238155 6.005048 7.072228 43 H 5.756078 4.290658 3.029528 5.089203 5.357386 44 H 6.823073 4.575141 3.402595 6.446119 6.901205 45 H 6.055175 4.082866 2.708430 5.551864 6.202538 16 17 18 19 20 16 C 0.000000 17 C 1.398827 0.000000 18 C 2.429778 1.393347 0.000000 19 C 2.851605 2.440835 1.399398 0.000000 20 C 6.146944 6.502765 6.375222 5.868642 0.000000 21 C 7.114389 7.408936 7.370827 7.032187 1.394830 22 C 7.452827 7.900325 8.088826 7.855085 2.416971 23 C 6.896019 7.566551 7.922636 7.672015 2.787793 24 C 5.897001 6.686266 7.011441 6.628345 2.420672 25 C 4.359269 3.819630 2.527695 1.507852 6.288389 26 C 1.510125 2.537663 3.820271 4.361561 6.769195 27 H 7.881116 8.226442 7.418892 6.036049 7.973305 28 H 7.687612 8.292908 7.745643 6.430000 8.331027 29 H 7.179528 7.534995 6.818709 5.540041 8.643543 30 H 4.479486 4.696578 4.152671 3.204581 3.033102 31 H 5.920027 6.343477 5.829797 4.725636 3.137812 32 H 2.159311 3.387576 3.852757 3.414118 5.675735 33 H 2.154005 1.087047 2.147680 3.415924 7.172091 34 H 3.407617 2.147122 1.086784 2.145099 6.967459 35 H 6.189551 6.385835 6.028231 5.407656 1.085621 36 H 7.807703 7.939575 7.779019 7.467522 2.150358 37 H 8.351596 8.743385 8.961088 8.809377 3.401575 38 H 7.453676 8.202673 8.694136 8.518748 3.873747 39 H 5.724097 6.699618 7.159931 6.774056 3.399635 40 H 4.847445 4.017496 2.628666 2.152869 6.692304 41 H 4.885459 4.525671 3.330155 2.168591 5.627277 42 H 4.851509 4.393755 3.167731 2.153928 7.184913 43 H 2.163265 3.094224 4.334413 4.855251 6.197210 44 H 2.163775 2.690372 4.067379 4.875119 7.658624 45 H 2.164384 3.385565 4.553645 4.872829 7.208608 21 22 23 24 25 21 C 0.000000 22 C 1.394096 0.000000 23 C 2.415244 1.398833 0.000000 24 C 2.792544 2.419542 1.389800 0.000000 25 C 7.465863 8.478824 8.471588 7.461763 0.000000 26 C 7.578278 7.645647 6.912283 6.016718 5.869285 27 H 9.320427 10.237374 9.965495 8.725900 5.443616 28 H 9.694149 10.412319 9.906336 8.583592 6.224914 29 H 10.033617 10.868484 10.462466 9.144829 5.134186 30 H 4.363297 5.345121 5.310937 4.293736 3.441494 31 H 4.470505 5.424126 5.353050 4.311127 4.738785 32 H 6.832568 7.130261 6.357715 5.099025 4.693107 33 H 7.938809 8.352627 8.052911 7.301894 4.675129 34 H 7.876566 8.666186 8.637348 7.822708 2.714364 35 H 2.146850 3.395849 3.873368 3.409052 5.594303 36 H 1.085845 2.155242 3.401866 3.878382 7.740783 37 H 2.154816 1.085881 2.158985 3.402493 9.418895 38 H 3.400022 2.157701 1.085956 2.145355 9.408396 39 H 3.876960 3.406373 2.155653 1.084457 7.728164 40 H 7.749214 8.808027 8.932096 8.039199 1.092869 41 H 6.834718 7.929432 7.994978 6.998375 1.095577 42 H 8.417770 9.416987 9.336460 8.249285 1.094850 43 H 6.863151 6.796216 6.041303 5.274181 6.338491 44 H 8.394670 8.449305 7.771802 6.972329 6.353896 45 H 8.078810 8.076667 7.196176 6.205580 6.357226 26 27 28 29 30 26 C 0.000000 27 H 9.071007 0.000000 28 H 8.666067 1.777507 0.000000 29 H 8.321574 1.788385 1.788705 0.000000 30 H 5.628107 5.524233 6.028407 5.923346 0.000000 31 H 6.939485 4.852605 5.339645 5.692538 1.781426 32 H 2.742243 6.514172 6.013278 5.907791 3.925556 33 H 2.744418 9.290613 9.359516 8.560554 5.631968 34 H 4.683771 7.999475 8.490578 7.423861 4.818607 35 H 7.028489 7.347582 7.910505 8.095889 2.461059 36 H 8.359548 9.755684 10.295842 10.556088 4.842455 37 H 8.468145 11.276263 11.478573 11.939440 6.359630 38 H 7.262107 10.835488 10.653463 11.277119 6.309405 39 H 5.667776 8.717022 8.355641 9.000865 4.724685 40 H 6.330374 6.352648 7.250302 6.085588 4.089623 41 H 6.368162 4.890356 5.832247 4.937464 2.760448 42 H 6.338745 4.956410 5.733396 4.418282 4.220804 43 H 1.097051 9.509005 9.134931 8.933045 5.559008 44 H 1.093847 9.901708 9.526123 9.049121 6.509383 45 H 1.093901 8.929564 8.317457 8.094098 6.019471 31 32 33 34 35 31 H 0.000000 32 H 4.810018 0.000000 33 H 7.319128 4.295234 0.000000 34 H 6.521234 4.939472 2.461660 0.000000 35 H 2.602298 5.775410 7.109021 6.534751 0.000000 36 H 4.970183 7.675143 8.425448 8.157285 2.464595 37 H 6.444282 8.143751 9.110661 9.477708 4.291507 38 H 6.338489 6.914156 8.618451 9.431838 4.959322 39 H 4.706874 4.700846 7.327662 8.060555 4.301441 40 H 5.483281 5.540816 4.679854 2.364825 5.953922 41 H 3.856355 4.879967 5.432135 3.593813 4.836335 42 H 5.282437 5.002301 5.249312 3.342711 6.488598 43 H 6.825963 3.130907 3.227510 5.166628 6.593049 44 H 7.917154 3.742111 2.480207 4.752837 7.894534 45 H 7.129898 2.529951 3.705528 5.487506 7.509458 36 37 38 39 40 36 H 0.000000 37 H 2.485519 0.000000 38 H 4.300704 2.487234 0.000000 39 H 4.962784 4.303553 2.480257 0.000000 40 H 7.901101 9.678931 9.880115 8.395103 0.000000 41 H 7.070371 8.877310 8.982280 7.343565 1.770461 42 H 8.723453 10.386139 10.257167 8.426687 1.774583 43 H 7.668598 7.561465 6.320851 4.951289 6.767222 44 H 9.119660 9.209054 8.079542 6.655544 6.681920 45 H 8.936810 8.933364 7.477029 5.681596 6.949004 41 42 43 44 45 41 H 0.000000 42 H 1.760797 0.000000 43 H 6.706604 6.939705 0.000000 44 H 6.980339 6.792296 1.765703 0.000000 45 H 6.820919 6.696261 1.762953 1.771083 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 1.489325 -2.498063 -0.229809 2 7 0 2.810608 -2.133590 -0.213936 3 6 0 2.969085 -0.735806 -0.071362 4 8 0 4.033984 -0.163200 0.023616 5 6 0 0.676657 -1.184944 -0.258127 6 7 0 1.698410 -0.187163 -0.023579 7 8 0 1.033418 -3.621769 -0.228346 8 6 0 3.926644 -3.063894 -0.222845 9 8 0 0.117438 -1.064406 -1.603000 10 7 0 -1.262934 -0.843330 -1.537830 11 6 0 -0.547176 -1.166342 0.662094 12 6 0 1.451537 1.221254 0.094924 13 6 0 0.879075 1.897480 -0.986315 14 6 0 -1.661147 -0.880403 -0.315372 15 6 0 -3.069218 -0.668729 0.044804 16 6 0 0.587944 3.263209 -0.911858 17 6 0 0.908837 3.935612 0.272042 18 6 0 1.490196 3.261866 1.344191 19 6 0 1.770695 1.891903 1.290930 20 6 0 -3.476272 -0.735120 1.386060 21 6 0 -4.813375 -0.538700 1.731202 22 6 0 -5.759912 -0.274089 0.742490 23 6 0 -5.362988 -0.207016 -0.597169 24 6 0 -4.031886 -0.401571 -0.946254 25 6 0 2.412698 1.190495 2.461175 26 6 0 -0.063112 3.978275 -2.071722 27 1 0 3.876820 -3.727724 0.644467 28 1 0 3.903183 -3.669334 -1.131885 29 1 0 4.842671 -2.474422 -0.189011 30 1 0 -0.461982 -0.402092 1.439528 31 1 0 -0.683430 -2.143582 1.136786 32 1 0 0.665923 1.340822 -1.892149 33 1 0 0.705416 5.000097 0.356668 34 1 0 1.733323 3.810011 2.250572 35 1 0 -2.750285 -0.943205 2.165943 36 1 0 -5.113156 -0.593814 2.773389 37 1 0 -6.800948 -0.121475 1.010988 38 1 0 -6.096470 -0.002477 -1.371423 39 1 0 -3.718463 -0.352345 -1.983264 40 1 0 2.387117 1.822368 3.352491 41 1 0 1.906467 0.248538 2.699370 42 1 0 3.456787 0.945874 2.240417 43 1 0 -1.155365 3.883617 -2.032429 44 1 0 0.173095 5.046295 -2.065300 45 1 0 0.262348 3.563932 -3.030374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692253 0.1625290 0.1223400 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 2319.0404758379 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) = -1163.53066668 A.U. after 7 cycles Convg = 0.4616D-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 0.000012467 0.000027749 0.000013924 2 7 0.000004576 -0.000049356 0.000019536 3 6 0.000015323 -0.000005625 -0.000018705 4 8 -0.000019159 0.000011254 -0.000000412 5 6 -0.000021345 0.000030063 -0.000072138 6 7 0.000012172 0.000029593 0.000008582 7 8 -0.000004468 -0.000015395 -0.000008511 8 6 -0.000008663 0.000043937 -0.000004518 9 8 0.000006468 -0.000004627 0.000058565 10 7 0.000044248 -0.000005503 -0.000032815 11 6 -0.000001964 0.000036757 0.000056999 12 6 -0.000005210 -0.000047367 -0.000021389 13 6 -0.000010193 -0.000000256 0.000005533 14 6 -0.000038787 -0.000011449 0.000030650 15 6 0.000011458 -0.000002695 0.000002305 16 6 -0.000003464 0.000005263 -0.000003478 17 6 0.000001479 0.000023867 -0.000001622 18 6 -0.000001835 0.000001115 0.000004996 19 6 -0.000003016 0.000001456 0.000013253 20 6 0.000018020 -0.000005127 0.000013804 21 6 -0.000005431 -0.000001901 0.000012748 22 6 -0.000005988 -0.000002566 0.000006333 23 6 0.000001215 -0.000000384 -0.000014651 24 6 -0.000016622 0.000003070 -0.000017797 25 6 0.000011251 -0.000004615 0.000009500 26 6 -0.000006913 0.000000873 0.000001905 27 1 -0.000000731 -0.000005037 -0.000004387 28 1 0.000017243 0.000000003 -0.000010432 29 1 -0.000004346 -0.000016091 0.000005070 30 1 -0.000002038 -0.000020985 -0.000010919 31 1 0.000001880 -0.000001712 -0.000017713 32 1 0.000000677 0.000004405 -0.000007273 33 1 -0.000003332 -0.000005960 0.000001520 34 1 0.000003250 -0.000002132 0.000000208 35 1 0.000000063 -0.000001153 -0.000004288 36 1 0.000001224 -0.000001808 -0.000003057 37 1 0.000002325 -0.000001969 -0.000000016 38 1 0.000000266 -0.000001962 0.000002851 39 1 -0.000000421 0.000001102 0.000000360 40 1 0.000001505 -0.000000614 -0.000010301 41 1 -0.000000661 0.000004613 -0.000006354 42 1 -0.000000565 -0.000006313 0.000003904 43 1 0.000001200 -0.000002950 -0.000003858 44 1 -0.000005657 -0.000000888 0.000004437 45 1 0.000002499 0.000001320 -0.000002352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072138 RMS 0.000016499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059541 RMS 0.000008632 Search for a local minimum. Step number 10 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 10 DE= -1.58D-07 DEPred=-1.06D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 7.23D-03 DXMaxT set to 2.47D-01 ITU= 0 0 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00274 0.00590 0.00705 0.00743 Eigenvalues --- 0.01056 0.01169 0.01343 0.01395 0.01431 Eigenvalues --- 0.01498 0.01608 0.01719 0.01760 0.01836 Eigenvalues --- 0.01944 0.02029 0.02088 0.02102 0.02105 Eigenvalues --- 0.02120 0.02123 0.02126 0.02134 0.02145 Eigenvalues --- 0.02152 0.02154 0.02170 0.02180 0.02597 Eigenvalues --- 0.02973 0.04736 0.04825 0.05563 0.05859 Eigenvalues --- 0.06169 0.07049 0.07113 0.07131 0.07213 Eigenvalues --- 0.07536 0.07829 0.07858 0.09340 0.12562 Eigenvalues --- 0.13378 0.15778 0.15914 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16024 Eigenvalues --- 0.16027 0.16289 0.16776 0.21448 0.22004 Eigenvalues --- 0.22039 0.22472 0.23497 0.23544 0.24481 Eigenvalues --- 0.24657 0.24750 0.24813 0.24933 0.24985 Eigenvalues --- 0.24990 0.25032 0.25460 0.26208 0.26901 Eigenvalues --- 0.27804 0.29204 0.31075 0.31348 0.31532 Eigenvalues --- 0.31911 0.34014 0.34067 0.34260 0.34361 Eigenvalues --- 0.34380 0.34395 0.34469 0.34518 0.34546 Eigenvalues --- 0.34592 0.34966 0.35170 0.35208 0.35304 Eigenvalues --- 0.35314 0.35321 0.35375 0.35441 0.35457 Eigenvalues --- 0.35909 0.37407 0.38404 0.38674 0.40621 Eigenvalues --- 0.41209 0.41454 0.41863 0.42027 0.42688 Eigenvalues --- 0.44887 0.45233 0.45586 0.45757 0.45910 Eigenvalues --- 0.46378 0.46697 0.46904 0.47460 0.49206 Eigenvalues --- 0.52644 0.69964 0.94962 0.98880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.23762843D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.09417 -1.03198 -0.11646 0.03429 0.01999 Iteration 1 RMS(Cart)= 0.00156397 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59029 0.00000 0.00003 0.00000 0.00003 2.59032 R2 2.91870 0.00001 -0.00002 0.00001 0.00000 2.91870 R3 2.29161 0.00002 -0.00004 0.00000 -0.00004 2.29158 R4 2.67197 0.00001 0.00007 0.00000 0.00007 2.67204 R5 2.74569 -0.00001 0.00003 0.00000 0.00003 2.74572 R6 2.29188 -0.00001 0.00000 -0.00001 -0.00001 2.29187 R7 2.61706 0.00000 -0.00013 0.00000 -0.00013 2.61692 R8 2.73492 -0.00001 0.00013 -0.00004 0.00009 2.73501 R9 2.76181 -0.00006 0.00006 -0.00001 0.00004 2.76185 R10 2.89376 0.00003 -0.00006 0.00005 -0.00001 2.89376 R11 2.71136 -0.00003 0.00003 -0.00002 0.00001 2.71137 R12 2.06610 0.00000 -0.00003 -0.00001 -0.00004 2.06606 R13 2.06444 0.00001 0.00003 0.00002 0.00005 2.06449 R14 2.05948 -0.00001 0.00000 0.00000 0.00000 2.05948 R15 2.64464 -0.00002 0.00008 -0.00004 0.00004 2.64467 R16 2.43060 0.00003 -0.00006 0.00002 -0.00004 2.43056 R17 2.85226 0.00001 -0.00003 0.00000 -0.00003 2.85223 R18 2.06641 -0.00002 0.00005 0.00000 0.00004 2.06646 R19 2.06914 -0.00001 -0.00002 -0.00001 -0.00003 2.06911 R20 2.64161 0.00001 0.00001 0.00000 0.00001 2.64162 R21 2.66046 0.00001 -0.00003 0.00002 -0.00001 2.66046 R22 2.64259 0.00001 -0.00001 0.00001 0.00000 2.64259 R23 2.04914 0.00000 0.00001 0.00000 0.00001 2.04915 R24 2.77552 0.00000 0.00004 0.00001 0.00005 2.77557 R25 2.65173 0.00001 -0.00001 0.00000 0.00000 2.65173 R26 2.65928 0.00002 -0.00002 0.00001 -0.00001 2.65927 R27 2.64340 0.00001 0.00000 -0.00001 -0.00001 2.64339 R28 2.85372 0.00000 -0.00001 0.00000 -0.00001 2.85371 R29 2.63304 0.00001 0.00001 0.00001 0.00001 2.63306 R30 2.05422 -0.00001 0.00001 -0.00001 0.00000 2.05422 R31 2.64448 0.00001 0.00000 0.00000 0.00000 2.64448 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84943 0.00001 -0.00002 0.00000 -0.00002 2.84941 R34 2.63585 0.00001 -0.00002 0.00001 -0.00002 2.63583 R35 2.05153 0.00000 0.00002 -0.00001 0.00001 2.05154 R36 2.63446 0.00001 0.00002 -0.00001 0.00002 2.63448 R37 2.05195 0.00000 0.00000 0.00000 0.00000 2.05195 R38 2.64341 0.00001 -0.00002 0.00000 -0.00002 2.64339 R39 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R40 2.62634 0.00000 0.00002 0.00000 0.00001 2.62635 R41 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 R42 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R43 2.06522 -0.00001 0.00001 -0.00001 0.00000 2.06523 R44 2.07034 0.00000 0.00001 0.00000 0.00001 2.07035 R45 2.06897 0.00000 -0.00001 0.00000 -0.00001 2.06896 R46 2.07313 0.00000 0.00000 -0.00001 -0.00001 2.07312 R47 2.06707 0.00000 -0.00001 -0.00001 -0.00001 2.06706 R48 2.06717 0.00000 0.00001 0.00001 0.00003 2.06720 A1 1.85598 0.00001 -0.00002 0.00002 0.00001 1.85599 A2 2.22531 0.00000 0.00001 -0.00002 -0.00001 2.22530 A3 2.20188 0.00000 0.00000 0.00000 0.00000 2.20188 A4 1.95203 -0.00002 0.00007 -0.00003 0.00004 1.95207 A5 2.17741 0.00002 -0.00004 0.00004 0.00000 2.17741 A6 2.15016 0.00000 0.00006 0.00002 0.00007 2.15023 A7 2.18101 0.00002 -0.00005 -0.00001 -0.00006 2.18096 A8 1.86740 0.00001 -0.00004 0.00003 -0.00001 1.86739 A9 2.23431 -0.00002 0.00008 -0.00002 0.00006 2.23437 A10 1.78411 0.00000 0.00002 0.00000 0.00002 1.78413 A11 1.86327 0.00000 0.00010 -0.00004 0.00006 1.86333 A12 2.00405 0.00000 0.00004 -0.00001 0.00003 2.00408 A13 1.94165 0.00000 -0.00013 -0.00006 -0.00019 1.94146 A14 2.04707 0.00001 -0.00003 0.00005 0.00002 2.04709 A15 1.81953 0.00001 0.00000 0.00005 0.00005 1.81958 A16 1.94878 0.00000 0.00007 0.00000 0.00007 1.94885 A17 2.15269 0.00001 0.00014 0.00007 0.00020 2.15289 A18 2.17568 -0.00001 -0.00009 -0.00003 -0.00012 2.17556 A19 1.92718 0.00000 -0.00013 -0.00009 -0.00022 1.92696 A20 1.92139 0.00001 0.00005 0.00014 0.00019 1.92158 A21 1.87455 0.00001 -0.00005 0.00002 -0.00003 1.87453 A22 1.89929 -0.00001 -0.00004 -0.00002 -0.00006 1.89923 A23 1.91993 -0.00001 0.00014 0.00005 0.00018 1.92011 A24 1.92159 -0.00001 0.00003 -0.00010 -0.00007 1.92152 A25 1.92580 0.00002 0.00001 -0.00006 -0.00005 1.92574 A26 1.92312 0.00000 -0.00007 0.00011 0.00004 1.92316 A27 1.77520 -0.00001 0.00000 0.00001 0.00002 1.77521 A28 1.95354 0.00001 -0.00007 0.00002 -0.00005 1.95349 A29 1.92745 -0.00001 0.00013 0.00001 0.00014 1.92759 A30 1.96657 0.00001 -0.00019 0.00000 -0.00018 1.96639 A31 1.93692 0.00000 0.00017 -0.00006 0.00011 1.93703 A32 1.90207 0.00000 -0.00003 0.00001 -0.00002 1.90204 A33 2.07309 0.00003 -0.00021 0.00001 -0.00020 2.07289 A34 2.09297 -0.00002 0.00014 0.00001 0.00015 2.09312 A35 2.11705 0.00000 0.00006 -0.00002 0.00005 2.11709 A36 2.11358 0.00000 -0.00002 0.00001 -0.00001 2.11358 A37 2.06952 0.00001 -0.00010 0.00000 -0.00010 2.06942 A38 2.10008 -0.00001 0.00012 -0.00001 0.00011 2.10018 A39 1.97411 -0.00002 0.00008 -0.00006 0.00002 1.97413 A40 2.12437 0.00001 -0.00004 0.00004 0.00001 2.12438 A41 2.18469 0.00001 -0.00005 0.00002 -0.00003 2.18466 A42 2.10096 -0.00002 0.00003 0.00000 0.00003 2.10100 A43 2.10655 0.00001 -0.00003 0.00000 -0.00002 2.10652 A44 2.07567 0.00001 0.00000 -0.00001 -0.00001 2.07566 A45 2.05643 0.00000 -0.00003 0.00000 -0.00003 2.05639 A46 2.10751 -0.00001 0.00000 -0.00003 -0.00002 2.10749 A47 2.11921 0.00001 0.00003 0.00003 0.00005 2.11926 A48 2.11125 -0.00001 0.00004 -0.00001 0.00003 2.11128 A49 2.08711 0.00000 -0.00001 0.00000 -0.00001 2.08709 A50 2.08482 0.00000 -0.00003 0.00001 -0.00002 2.08480 A51 2.12671 0.00000 0.00000 0.00001 0.00001 2.12672 A52 2.08426 0.00000 -0.00002 0.00000 -0.00002 2.08424 A53 2.07221 0.00000 0.00002 -0.00001 0.00001 2.07222 A54 2.04119 0.00000 -0.00005 0.00000 -0.00005 2.04114 A55 2.13441 -0.00001 0.00002 0.00000 0.00002 2.13443 A56 2.10737 0.00001 0.00003 0.00000 0.00003 2.10739 A57 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A58 2.09639 0.00000 0.00001 -0.00001 0.00000 2.09639 A59 2.08322 0.00000 -0.00001 0.00000 -0.00001 2.08321 A60 2.09682 0.00000 0.00001 0.00000 0.00000 2.09683 A61 2.08863 0.00000 -0.00001 0.00001 -0.00001 2.08863 A62 2.09773 0.00000 0.00001 -0.00001 0.00000 2.09773 A63 2.08939 0.00001 -0.00001 0.00000 -0.00001 2.08938 A64 2.09698 0.00000 -0.00001 0.00000 -0.00001 2.09697 A65 2.09682 0.00000 0.00002 0.00000 0.00002 2.09684 A66 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A67 2.09461 0.00000 0.00003 -0.00001 0.00003 2.09464 A68 2.08769 0.00000 -0.00003 0.00000 -0.00003 2.08766 A69 2.10004 0.00000 0.00000 0.00000 0.00001 2.10004 A70 2.07642 0.00000 -0.00001 0.00000 -0.00001 2.07641 A71 2.10673 0.00000 0.00001 0.00000 0.00001 2.10673 A72 1.93269 -0.00001 0.00003 -0.00001 0.00002 1.93272 A73 1.95190 -0.00001 0.00008 -0.00003 0.00005 1.95195 A74 1.93208 0.00001 -0.00008 0.00003 -0.00005 1.93203 A75 1.88491 0.00001 -0.00007 0.00001 -0.00006 1.88485 A76 1.89225 0.00000 0.00004 0.00001 0.00005 1.89230 A77 1.86751 0.00000 0.00000 -0.00001 -0.00001 1.86750 A78 1.94000 0.00000 0.00001 0.00001 0.00002 1.94002 A79 1.94414 0.00000 -0.00001 0.00000 -0.00001 1.94413 A80 1.94493 0.00000 0.00000 -0.00001 -0.00001 1.94493 A81 1.87448 0.00000 0.00005 0.00002 0.00007 1.87455 A82 1.87018 0.00000 -0.00002 -0.00002 -0.00005 1.87013 A83 1.88676 0.00000 -0.00003 0.00000 -0.00003 1.88673 D1 0.11990 -0.00001 -0.00038 -0.00011 -0.00049 0.11941 D2 -3.11038 0.00000 0.00065 0.00020 0.00085 -3.10953 D3 -3.02700 -0.00001 -0.00023 -0.00014 -0.00037 -3.02737 D4 0.02591 0.00000 0.00081 0.00017 0.00097 0.02688 D5 -0.16396 0.00000 0.00052 0.00011 0.00063 -0.16332 D6 1.87639 0.00000 0.00043 0.00002 0.00045 1.87684 D7 -2.39974 0.00000 0.00052 0.00005 0.00057 -2.39917 D8 2.98285 0.00000 0.00037 0.00014 0.00051 2.98336 D9 -1.25999 0.00000 0.00027 0.00006 0.00033 -1.25966 D10 0.74707 0.00000 0.00036 0.00008 0.00045 0.74751 D11 3.08832 0.00000 -0.00003 0.00002 0.00000 3.08832 D12 -0.02280 0.00000 0.00009 0.00006 0.00014 -0.02266 D13 0.03380 0.00000 -0.00103 -0.00028 -0.00132 0.03248 D14 -3.07733 0.00000 -0.00092 -0.00025 -0.00117 -3.07849 D15 -1.03198 0.00001 0.00171 0.00195 0.00366 -1.02832 D16 1.06552 0.00001 0.00161 0.00196 0.00357 1.06909 D17 -3.12548 0.00001 0.00164 0.00194 0.00358 -3.12190 D18 2.01121 0.00001 0.00285 0.00229 0.00515 2.01636 D19 -2.17448 0.00001 0.00276 0.00230 0.00506 -2.16942 D20 -0.08229 0.00001 0.00279 0.00228 0.00506 -0.07723 D21 -0.09422 0.00000 0.00028 0.00002 0.00030 -0.09392 D22 -3.12278 0.00000 -0.00085 -0.00030 -0.00115 -3.12393 D23 3.07907 0.00000 0.00040 0.00006 0.00046 3.07953 D24 0.05051 0.00000 -0.00073 -0.00026 -0.00099 0.04951 D25 0.15763 0.00000 -0.00048 -0.00008 -0.00056 0.15707 D26 -3.09877 0.00000 0.00069 0.00025 0.00094 -3.09783 D27 -1.82551 0.00001 -0.00055 -0.00001 -0.00057 -1.82607 D28 1.20128 0.00001 0.00062 0.00032 0.00093 1.20222 D29 2.36581 0.00000 -0.00043 -0.00006 -0.00049 2.36532 D30 -0.89058 0.00000 0.00074 0.00027 0.00101 -0.88957 D31 2.23325 0.00000 -0.00008 -0.00029 -0.00037 2.23288 D32 -2.11697 -0.00001 -0.00006 -0.00033 -0.00040 -2.11737 D33 0.10521 0.00000 -0.00017 -0.00028 -0.00046 0.10476 D34 -2.13610 0.00000 0.00002 0.00042 0.00044 -2.13566 D35 2.04357 0.00000 0.00028 0.00039 0.00067 2.04424 D36 -0.07896 -0.00001 0.00028 0.00036 0.00063 -0.07832 D37 2.05144 0.00001 -0.00001 0.00038 0.00036 2.05180 D38 -0.05209 0.00000 0.00024 0.00035 0.00059 -0.05149 D39 -2.17461 0.00000 0.00024 0.00032 0.00056 -2.17405 D40 -0.10385 0.00000 0.00017 0.00039 0.00056 -0.10329 D41 -2.20737 0.00000 0.00042 0.00037 0.00079 -2.20658 D42 1.95329 -0.00001 0.00042 0.00033 0.00076 1.95405 D43 1.95743 0.00000 0.00050 0.00032 0.00082 1.95825 D44 -1.19746 0.00001 0.00040 0.00032 0.00072 -1.19673 D45 -1.05637 0.00000 -0.00079 -0.00005 -0.00084 -1.05722 D46 2.07192 0.00000 -0.00089 -0.00004 -0.00093 2.07099 D47 -0.06026 0.00000 0.00011 0.00001 0.00012 -0.06014 D48 -0.01504 0.00000 0.00001 0.00028 0.00029 -0.01475 D49 3.13311 0.00000 0.00003 0.00014 0.00018 3.13329 D50 0.07780 -0.00001 -0.00011 -0.00043 -0.00055 0.07725 D51 -3.07062 -0.00001 -0.00014 -0.00029 -0.00043 -3.07105 D52 2.17216 0.00000 -0.00029 -0.00040 -0.00069 2.17147 D53 -0.97626 0.00000 -0.00031 -0.00026 -0.00057 -0.97683 D54 -1.97251 0.00001 -0.00034 -0.00043 -0.00077 -1.97328 D55 1.16226 0.00001 -0.00037 -0.00029 -0.00065 1.16160 D56 3.11448 0.00000 -0.00009 0.00000 -0.00009 3.11439 D57 -0.03053 0.00000 -0.00004 -0.00003 -0.00007 -0.03060 D58 -0.01363 0.00000 0.00001 -0.00001 0.00000 -0.01362 D59 3.12455 0.00000 0.00006 -0.00004 0.00002 3.12457 D60 -3.12939 0.00000 0.00016 -0.00003 0.00013 -3.12926 D61 0.03451 0.00000 0.00023 -0.00004 0.00018 0.03469 D62 -0.00144 0.00000 0.00006 -0.00002 0.00004 -0.00140 D63 -3.12072 0.00000 0.00012 -0.00004 0.00009 -3.12063 D64 0.01826 0.00000 -0.00007 0.00002 -0.00005 0.01821 D65 -3.11390 0.00000 -0.00008 -0.00003 -0.00011 -3.11402 D66 -3.11987 0.00000 -0.00012 0.00005 -0.00007 -3.11993 D67 0.03116 0.00000 -0.00013 0.00000 -0.00013 0.03103 D68 3.12491 0.00000 0.00051 0.00061 0.00112 3.12604 D69 -0.01250 0.00000 0.00055 0.00059 0.00114 -0.01136 D70 -0.00930 0.00000 0.00054 0.00046 0.00100 -0.00830 D71 3.13647 0.00000 0.00058 0.00044 0.00102 3.13749 D72 -3.13812 0.00000 0.00002 -0.00002 0.00000 -3.13811 D73 0.00066 0.00000 0.00003 0.00001 0.00003 0.00069 D74 -0.00063 0.00000 -0.00002 0.00000 -0.00002 -0.00064 D75 3.13815 0.00000 -0.00001 0.00002 0.00001 3.13816 D76 3.13775 0.00000 -0.00001 0.00001 0.00000 3.13776 D77 -0.00171 0.00000 0.00002 0.00001 0.00004 -0.00167 D78 0.00028 0.00000 0.00003 -0.00001 0.00002 0.00030 D79 -3.13919 0.00000 0.00006 -0.00001 0.00006 -3.13913 D80 -0.00831 0.00000 0.00006 -0.00001 0.00006 -0.00826 D81 3.12939 0.00000 0.00007 -0.00001 0.00006 3.12945 D82 3.12378 0.00000 0.00007 0.00004 0.00012 3.12390 D83 -0.02170 0.00000 0.00008 0.00004 0.00012 -0.02158 D84 1.49636 0.00000 -0.00170 -0.00164 -0.00334 1.49302 D85 -2.69712 0.00000 -0.00164 -0.00160 -0.00324 -2.70036 D86 -0.58844 0.00000 -0.00168 -0.00161 -0.00329 -0.59173 D87 -1.63546 -0.00001 -0.00171 -0.00169 -0.00340 -1.63886 D88 0.45425 0.00000 -0.00165 -0.00165 -0.00330 0.45095 D89 2.56293 0.00000 -0.00169 -0.00166 -0.00335 2.55957 D90 -0.00669 0.00000 0.00001 -0.00002 -0.00001 -0.00670 D91 3.13678 0.00000 0.00005 -0.00002 0.00003 3.13680 D92 3.13879 0.00000 0.00000 -0.00002 -0.00002 3.13877 D93 -0.00094 0.00000 0.00004 -0.00002 0.00002 -0.00091 D94 0.01147 0.00000 -0.00007 0.00004 -0.00003 0.01143 D95 3.13112 0.00000 -0.00013 0.00005 -0.00008 3.13104 D96 -3.13199 0.00000 -0.00011 0.00003 -0.00007 -3.13206 D97 -0.01234 0.00000 -0.00017 0.00005 -0.00012 -0.01246 D98 -2.93532 0.00000 -0.00023 0.00012 -0.00011 -2.93543 D99 -0.83213 0.00000 -0.00025 0.00011 -0.00014 -0.83226 D100 1.24861 0.00000 -0.00026 0.00010 -0.00015 1.24846 D101 0.22941 0.00000 -0.00017 0.00011 -0.00006 0.22935 D102 2.33260 0.00000 -0.00018 0.00010 -0.00008 2.33252 D103 -1.86984 0.00000 -0.00019 0.00009 -0.00010 -1.86994 D104 0.00024 0.00000 -0.00001 0.00002 0.00001 0.00025 D105 3.14090 0.00000 -0.00001 0.00001 0.00000 3.14090 D106 -3.13855 0.00000 -0.00001 -0.00001 -0.00002 -3.13857 D107 0.00210 0.00000 -0.00002 -0.00001 -0.00003 0.00207 D108 0.00049 0.00000 0.00001 -0.00002 -0.00001 0.00048 D109 3.14124 0.00000 -0.00001 -0.00001 -0.00002 3.14122 D110 -3.14016 0.00000 0.00002 -0.00002 0.00000 -3.14016 D111 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00059 D112 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D113 3.14020 0.00000 -0.00002 0.00000 -0.00002 3.14019 D114 -3.14159 0.00000 0.00002 0.00000 0.00002 -3.14157 D115 -0.00055 0.00000 0.00000 -0.00001 -0.00001 -0.00056 D116 0.00045 0.00000 -0.00003 0.00001 -0.00002 0.00043 D117 3.13988 0.00000 -0.00005 0.00000 -0.00005 3.13983 D118 -3.14059 0.00000 0.00000 0.00002 0.00001 -3.14058 D119 -0.00117 0.00000 -0.00003 0.00001 -0.00002 -0.00119 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007883 0.001800 NO RMS Displacement 0.001564 0.001200 NO Predicted change in Energy=-1.484160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521249 -2.477403 -0.228765 2 7 0 2.837744 -2.098006 -0.186101 3 6 0 2.977514 -0.700104 -0.025828 4 8 0 4.033933 -0.116504 0.093709 5 6 0 0.693921 -1.173457 -0.256355 6 7 0 1.699976 -0.166625 0.006005 7 8 0 1.078529 -3.606191 -0.247597 8 6 0 3.964574 -3.015272 -0.187244 9 8 0 0.155798 -1.044280 -1.609035 10 7 0 -1.228035 -0.840243 -1.564549 11 6 0 -0.545146 -1.179044 0.643419 12 6 0 1.434444 1.237315 0.136722 13 6 0 0.872134 1.919331 -0.946214 14 6 0 -1.646067 -0.895713 -0.349448 15 6 0 -3.062431 -0.704924 -0.010644 16 6 0 0.563406 3.280560 -0.860995 17 6 0 0.856229 3.942752 0.335857 18 6 0 1.427562 3.263418 1.409878 19 6 0 1.725405 1.897596 1.345614 20 6 0 -3.490743 -0.789801 1.322926 21 6 0 -4.835692 -0.613247 1.647682 22 6 0 -5.768985 -0.350299 0.646007 23 6 0 -5.350839 -0.264883 -0.686120 24 6 0 -4.011834 -0.439615 -1.014901 25 6 0 2.356142 1.190180 2.518355 26 6 0 -0.076489 4.001410 -2.023480 27 1 0 3.905737 -3.692482 0.669062 28 1 0 3.965724 -3.607372 -1.105358 29 1 0 4.872808 -2.415925 -0.127080 30 1 0 -0.482005 -0.422036 1.430020 31 1 0 -0.677652 -2.162719 1.105685 32 1 0 0.680955 1.370729 -1.861821 33 1 0 0.638598 5.003684 0.429304 34 1 0 1.648755 3.803754 2.326509 35 1 0 -2.775215 -0.996807 2.112707 36 1 0 -5.151942 -0.682526 2.684142 37 1 0 -6.816127 -0.213167 0.898647 38 1 0 -6.073890 -0.061572 -1.470446 39 1 0 -3.681951 -0.376165 -2.046016 40 1 0 2.308112 1.811224 3.416334 41 1 0 1.857357 0.239591 2.737209 42 1 0 3.406612 0.960484 2.312344 43 1 0 -1.167780 3.890579 -2.005817 44 1 0 0.144021 5.072511 -1.998925 45 1 0 0.272609 3.604401 -2.981167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370737 0.000000 3 C 2.306660 1.413985 0.000000 4 O 3.462861 2.331419 1.212807 0.000000 5 C 1.544509 2.335745 2.343502 3.520707 0.000000 6 N 2.329540 2.249812 1.384816 2.336142 1.447305 7 O 1.212650 2.318025 3.478601 4.585719 2.462965 8 C 2.502171 1.452971 2.521973 2.913177 3.754228 9 O 2.413181 3.213708 3.253780 4.335901 1.461508 10 N 3.467446 4.473550 4.480396 5.564344 2.348685 11 C 2.591607 3.602296 3.617514 4.732772 1.531310 12 C 3.733663 3.632882 2.482152 2.931215 2.552392 13 C 4.501927 4.536562 3.484419 3.901671 3.173800 14 C 3.542344 4.645078 4.639019 5.750301 2.358252 15 C 4.919287 6.064943 6.039966 7.121482 3.793425 16 C 5.871228 5.878526 4.729811 4.949349 4.496765 17 C 6.479154 6.378841 5.117302 5.160814 5.152927 18 C 5.970842 5.768937 4.491449 4.466469 4.795876 19 C 4.654134 4.421345 3.193224 3.309557 3.614088 20 C 5.511425 6.636136 6.607989 7.654087 4.489179 21 C 6.885262 8.028007 7.990893 9.018417 5.875016 22 C 7.644430 8.821716 8.779235 9.821247 6.577309 23 C 7.233949 8.406144 8.365815 9.418285 6.127751 24 C 5.948580 7.096048 7.063788 8.128209 4.822660 25 C 4.657776 4.284646 3.229883 3.225108 4.006092 26 C 6.910050 7.005113 5.951621 6.191549 5.522275 27 H 2.822816 2.101015 3.209173 3.624235 4.185408 28 H 2.832085 2.096559 3.254866 3.691690 4.165267 29 H 3.353665 2.060593 2.558600 2.457600 4.361598 30 H 3.314985 4.054807 3.763653 4.719404 2.188903 31 H 2.591322 3.745785 4.096315 5.235468 2.171405 32 H 4.263928 4.414963 3.596304 4.156731 3.008417 33 H 7.561665 7.459824 6.181494 6.152824 6.215325 34 H 6.782227 6.523624 5.252030 5.103224 5.688192 35 H 5.112168 6.164614 6.144530 7.156520 4.204588 36 H 7.499206 8.606797 8.569264 9.560911 6.562137 37 H 8.712615 9.895783 9.849221 10.880306 7.658786 38 H 8.066235 9.231133 9.188174 10.228278 6.965168 39 H 5.898380 6.995030 6.966675 8.011286 4.794456 40 H 5.683152 5.342296 4.313159 4.211227 5.000258 41 H 4.036338 3.869271 3.126044 3.442728 3.508805 42 H 4.672354 3.990012 2.899780 2.544755 4.302396 43 H 7.137225 7.430932 6.494474 6.893660 5.671950 44 H 7.876003 7.871391 6.726432 6.814427 6.507769 45 H 6.791403 6.849070 5.880417 6.119441 5.516343 6 7 8 9 10 6 N 0.000000 7 O 3.504444 0.000000 8 C 3.644247 2.946537 0.000000 9 O 2.400650 3.044394 4.518083 0.000000 10 N 3.390229 3.834720 5.795767 1.399501 0.000000 11 C 2.543986 3.053076 4.939565 2.362843 2.335861 12 C 1.434796 4.871748 4.958932 3.144563 3.781450 13 C 2.437879 5.573335 5.872778 3.120169 3.522541 14 C 3.442953 3.844540 5.999844 2.203486 1.286196 15 C 4.792762 5.061724 7.399168 3.609295 2.407891 16 C 3.731831 6.933178 7.187447 4.407942 4.548106 17 C 4.208051 7.574720 7.638688 5.398490 5.552724 18 C 3.716217 7.075350 6.957671 5.411791 5.721840 19 C 2.460936 5.766146 5.612469 4.455137 4.968664 20 C 5.391307 5.592570 7.925596 4.685980 3.668774 21 C 6.753483 6.894042 9.304911 5.975531 4.835819 22 C 7.498581 7.634646 10.126132 6.377293 5.074133 23 C 7.085386 7.259023 9.725761 5.637577 4.254432 24 C 5.808748 6.043820 8.422714 4.252972 2.865685 25 C 2.929740 5.682250 5.252919 5.183597 5.799918 26 C 4.964590 7.897052 8.302758 5.068009 4.997828 27 H 4.211495 2.973350 1.093313 5.124913 6.283303 28 H 4.267023 3.011918 1.092482 4.619380 5.902796 29 H 3.891520 3.978418 1.089829 5.131061 6.462924 30 H 2.618033 3.922819 5.395598 3.166991 3.114306 31 H 3.293449 2.645592 4.893748 3.052089 3.030184 32 H 2.625001 5.247239 5.729168 2.484343 2.936156 33 H 5.295073 8.647640 8.703212 6.400452 6.450678 34 H 4.599051 7.865015 7.627653 6.420347 6.706934 35 H 5.015449 5.218358 7.401941 4.737557 3.992554 36 H 7.374778 7.480754 9.838568 6.836251 5.785611 37 H 8.562884 8.669030 11.191714 7.455665 6.139000 38 H 7.913529 8.075691 10.542376 6.308243 4.908919 39 H 5.763665 6.027400 8.299955 3.919903 2.543399 40 H 3.988992 6.654671 6.246976 6.167713 6.659115 41 H 2.765729 4.930079 4.856637 4.840812 5.402852 42 H 3.082560 5.729554 4.729260 5.473945 6.304987 43 H 5.360257 8.021148 8.794262 5.124659 4.751739 44 H 5.821451 8.902827 9.126393 6.129216 6.085382 45 H 5.018088 7.753358 8.078161 4.848363 4.900367 11 12 13 14 15 11 C 0.000000 12 C 3.164539 0.000000 13 C 3.759726 1.397887 0.000000 14 C 1.509333 3.778322 3.823865 0.000000 15 C 2.643731 4.900601 4.821080 1.468766 0.000000 16 C 4.835310 2.434953 1.398400 4.752338 5.454712 17 C 5.318951 2.773694 2.395453 5.490162 6.089076 18 C 4.920824 2.392921 2.768798 5.462674 6.158382 19 C 3.887698 1.407853 2.445612 4.694959 5.615685 20 C 3.047914 5.456532 5.614543 2.492163 1.403233 21 C 4.442686 6.709857 6.761770 3.773860 2.429590 22 C 5.289170 7.393867 7.196586 4.276314 2.807558 23 C 5.069325 6.998124 6.600291 3.773146 2.426256 24 C 3.913401 5.813800 5.424250 2.499541 1.407227 25 C 4.188804 2.554198 3.838904 5.347235 6.272813 26 C 5.845434 3.819635 2.528921 5.408122 5.925955 27 H 5.111593 5.540178 6.580600 6.299349 7.612021 28 H 5.413219 5.605456 6.335619 6.278272 7.682289 29 H 5.610505 5.023754 5.955738 6.697479 8.118442 30 H 1.093522 2.845846 3.600303 2.178512 2.968861 31 H 1.094927 4.118260 4.824444 2.158829 3.009739 32 H 3.779006 2.140027 1.084365 3.583164 4.663489 33 H 6.298668 3.860636 3.385236 6.374091 6.817578 34 H 5.698620 3.380489 3.855503 6.332582 6.927174 35 H 2.676794 5.159171 5.582474 2.710609 2.162477 36 H 5.062968 7.318170 7.499242 4.641042 3.410048 37 H 6.350060 8.411679 8.189042 5.362194 3.893439 38 H 6.023635 7.787501 7.241964 4.643064 3.407904 39 H 4.209182 5.791818 5.217140 2.700573 2.152818 40 H 4.977132 3.442169 4.594078 6.094601 6.849665 41 H 3.488338 2.817240 4.166509 4.805242 5.713766 42 H 4.793671 2.949477 4.238061 6.005012 7.072366 43 H 5.753886 4.289738 3.028173 5.087329 5.356218 44 H 6.821941 4.575468 3.403071 6.445533 6.900243 45 H 6.057036 4.083404 2.709229 5.555025 6.206189 16 17 18 19 20 16 C 0.000000 17 C 1.398820 0.000000 18 C 2.429799 1.393355 0.000000 19 C 2.851658 2.440848 1.399397 0.000000 20 C 6.146013 6.501348 6.373843 5.867777 0.000000 21 C 7.113752 7.407832 7.369765 7.031612 1.394822 22 C 7.453414 7.900629 8.089051 7.855467 2.416975 23 C 6.897757 7.568113 7.923942 7.673167 2.787788 24 C 5.898832 6.687879 7.012777 6.629517 2.420661 25 C 4.359312 3.819645 2.527706 1.507842 6.287721 26 C 1.510120 2.537691 3.820308 4.361611 6.768402 27 H 7.882611 8.228446 7.421233 6.038256 7.972515 28 H 7.686293 8.291589 7.744446 6.428917 8.332717 29 H 7.180496 7.535250 6.818131 5.539083 8.642672 30 H 4.477818 4.694618 4.150835 3.203198 3.033022 31 H 5.919235 6.342098 5.828158 4.724236 3.137767 32 H 2.159381 3.387597 3.852753 3.414103 5.675699 33 H 2.153991 1.087047 2.147677 3.415927 7.170389 34 H 3.407623 2.147117 1.086784 2.145103 6.965800 35 H 6.187501 6.383089 6.025514 5.405699 1.085627 36 H 7.806360 7.937616 7.777152 7.466363 2.150348 37 H 8.352244 8.743766 8.961384 8.809816 3.401573 38 H 7.456204 8.205113 8.696183 8.520418 3.873744 39 H 5.727039 6.702346 7.162185 6.775886 3.399621 40 H 4.847524 4.017551 2.628708 2.152880 6.691368 41 H 4.885578 4.525721 3.330175 2.168624 5.626901 42 H 4.851458 4.393731 3.167742 2.153881 7.184424 43 H 2.163273 3.095605 4.335448 4.855367 6.195373 44 H 2.163760 2.689759 4.066969 4.875121 7.655907 45 H 2.164386 3.384928 4.553182 4.872867 7.210898 21 22 23 24 25 21 C 0.000000 22 C 1.394105 0.000000 23 C 2.415236 1.398823 0.000000 24 C 2.792533 2.419539 1.389806 0.000000 25 C 7.465447 8.479177 8.472510 7.462657 0.000000 26 C 7.577764 7.646440 6.914374 6.018877 5.869325 27 H 9.319440 10.235768 9.963390 8.723807 5.446239 28 H 9.695821 10.413470 9.906883 8.583956 6.224031 29 H 10.032667 10.867945 10.462432 9.144993 5.131855 30 H 4.363316 5.345276 5.311148 4.293907 3.440755 31 H 4.470339 5.423822 5.352665 4.310771 4.737243 32 H 6.832728 7.131120 6.359249 5.100676 4.693058 33 H 7.937393 8.352797 8.054522 7.303544 4.675137 34 H 7.875199 8.666205 8.638522 7.823904 2.714400 35 H 2.146843 3.395856 3.873369 3.409050 5.592699 36 H 1.085846 2.155252 3.401860 3.878372 7.739886 37 H 2.154817 1.085881 2.158988 3.402499 9.419307 38 H 3.400030 2.157708 1.085958 2.145346 9.409721 39 H 3.876949 3.406372 2.155664 1.084457 7.729520 40 H 7.748556 8.808314 8.933078 8.040139 1.092871 41 H 6.834567 7.929829 7.995735 6.999076 1.095583 42 H 8.417480 9.417346 9.337305 8.250101 1.094846 43 H 6.861930 6.796198 6.042140 5.274575 6.338637 44 H 8.391849 8.447851 7.772048 6.973018 6.353880 45 H 8.081432 8.080650 7.201512 6.211016 6.357225 26 27 28 29 30 26 C 0.000000 27 H 9.072148 0.000000 28 H 8.664641 1.777472 0.000000 29 H 8.323104 1.788482 1.788680 0.000000 30 H 5.626543 5.525138 6.029660 5.922346 0.000000 31 H 6.938989 4.851625 5.341973 5.691347 1.781418 32 H 2.742324 6.514651 6.011941 5.909290 3.924627 33 H 2.744458 9.292738 9.358165 8.560882 5.629886 34 H 4.683796 8.002165 8.489455 7.422872 4.816755 35 H 7.026617 7.347509 7.912727 8.094616 2.460739 36 H 8.358301 9.755097 10.297906 10.554774 4.842415 37 H 8.469015 11.274604 11.479763 11.938821 6.359802 38 H 7.265156 10.833002 10.653630 11.277314 6.309660 39 H 5.671246 8.714505 8.355385 9.001491 4.724889 40 H 6.330468 6.355366 7.249453 6.082946 4.088722 41 H 6.368297 4.892268 5.831780 4.934457 2.760274 42 H 6.338659 4.959798 5.732243 4.415955 4.220332 43 H 1.097047 9.507805 9.131427 8.932545 5.556430 44 H 1.093839 9.904229 9.525978 9.052177 6.506890 45 H 1.093914 8.931309 8.316696 8.096417 6.019984 31 32 33 34 35 31 H 0.000000 32 H 4.810110 0.000000 33 H 7.317604 4.295277 0.000000 34 H 6.519308 4.939469 2.461633 0.000000 35 H 2.602540 5.774704 7.105903 6.531662 0.000000 36 H 4.970087 7.674915 8.423041 8.155004 2.464577 37 H 6.443950 8.144639 9.110913 9.477799 4.291503 38 H 6.338032 6.916111 8.621099 9.433814 4.959325 39 H 4.706464 4.703245 7.330561 8.062699 4.301435 40 H 5.481433 5.540812 4.679897 2.364878 5.951865 41 H 3.854768 4.880007 5.432162 3.593807 4.835226 42 H 5.281253 5.002115 5.249305 3.342820 6.487359 43 H 6.823789 3.128610 3.229833 5.168120 6.590344 44 H 7.915953 3.743032 2.479040 4.752194 7.890759 45 H 7.131972 2.531595 3.704490 5.486797 7.510519 36 37 38 39 40 36 H 0.000000 37 H 2.485518 0.000000 38 H 4.300718 2.487268 0.000000 39 H 4.962774 4.303564 2.480246 0.000000 40 H 7.899829 9.679289 9.881596 8.396594 0.000000 41 H 7.069893 8.877760 8.983303 7.344544 1.770429 42 H 8.722760 10.386548 10.258362 8.427909 1.774614 43 H 7.666978 7.561777 6.322660 4.952553 6.767959 44 H 9.115854 9.207496 8.080873 6.657954 6.681641 45 H 8.938636 8.937391 7.483293 5.688406 6.948869 41 42 43 44 45 41 H 0.000000 42 H 1.760791 0.000000 43 H 6.706524 6.939527 0.000000 44 H 6.980230 6.792665 1.765739 0.000000 45 H 6.821524 6.695784 1.762931 1.771068 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 1.488689 -2.498172 -0.229392 2 7 0 2.810113 -2.134176 -0.213161 3 6 0 2.969100 -0.736325 -0.071429 4 8 0 4.034219 -0.164151 0.023650 5 6 0 0.676501 -1.184769 -0.258209 6 7 0 1.698685 -0.187192 -0.024388 7 8 0 1.032387 -3.621696 -0.227754 8 6 0 3.925830 -3.064881 -0.222557 9 8 0 0.117193 -1.064511 -1.603095 10 7 0 -1.263181 -0.843354 -1.537815 11 6 0 -0.547185 -1.165228 0.662184 12 6 0 1.452028 1.221234 0.094509 13 6 0 0.879634 1.897612 -0.986679 14 6 0 -1.661274 -0.879980 -0.315326 15 6 0 -3.069362 -0.668332 0.044909 16 6 0 0.588518 3.263336 -0.912053 17 6 0 0.909312 3.935518 0.271991 18 6 0 1.490610 3.261613 1.344084 19 6 0 1.771142 1.891665 1.290644 20 6 0 -3.476082 -0.732890 1.386355 21 6 0 -4.813176 -0.536494 1.731514 22 6 0 -5.760063 -0.273742 0.742628 23 6 0 -5.363476 -0.208507 -0.597211 24 6 0 -4.032372 -0.403055 -0.946316 25 6 0 2.413164 1.190089 2.460766 26 6 0 -0.062329 3.978571 -2.071924 27 1 0 3.873442 -3.731558 0.642388 28 1 0 3.904479 -3.667349 -1.133653 29 1 0 4.841979 -2.475855 -0.184541 30 1 0 -0.461825 -0.400143 1.438810 31 1 0 -0.683502 -2.141921 1.137949 32 1 0 0.666552 1.340978 -1.892550 33 1 0 0.705859 4.999984 0.356791 34 1 0 1.733619 3.809632 2.250572 35 1 0 -2.749828 -0.939497 2.166389 36 1 0 -5.112687 -0.590181 2.773854 37 1 0 -6.801096 -0.121165 1.011158 38 1 0 -6.097203 -0.005442 -1.371623 39 1 0 -3.719208 -0.355300 -1.983473 40 1 0 2.387648 1.821830 3.352180 41 1 0 1.906930 0.248116 2.698918 42 1 0 3.457216 0.945449 2.239870 43 1 0 -1.154401 3.881081 -2.034715 44 1 0 0.171224 5.047153 -2.063453 45 1 0 0.265836 3.566534 -3.030663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692207 0.1625238 0.1223368 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 2319.0292589636 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) = -1163.53066684 A.U. after 7 cycles Convg = 0.7036D-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 0.000039169 0.000062308 0.000026612 2 7 -0.000003834 -0.000044550 -0.000012361 3 6 0.000028925 -0.000050702 -0.000002143 4 8 -0.000007689 0.000027803 -0.000008035 5 6 0.000006454 0.000057163 -0.000096645 6 7 -0.000034022 0.000028039 0.000051613 7 8 -0.000019178 -0.000045257 -0.000014025 8 6 -0.000025025 0.000048441 0.000004722 9 8 -0.000020076 -0.000006933 0.000086652 10 7 0.000054973 -0.000018682 -0.000065535 11 6 0.000000816 0.000052767 0.000072722 12 6 -0.000005127 -0.000061398 -0.000065665 13 6 -0.000003306 -0.000009282 0.000022051 14 6 -0.000052267 -0.000005911 0.000045985 15 6 0.000022054 -0.000000581 -0.000006178 16 6 -0.000002549 0.000008027 -0.000001494 17 6 -0.000000603 0.000028880 -0.000003230 18 6 -0.000002228 -0.000003120 0.000009261 19 6 -0.000003827 0.000010565 0.000014260 20 6 0.000027572 -0.000008763 0.000017456 21 6 -0.000014281 -0.000000935 0.000010396 22 6 -0.000003213 -0.000003833 0.000017803 23 6 0.000007434 0.000000064 -0.000025317 24 6 -0.000018257 0.000003931 -0.000017127 25 6 0.000008970 -0.000008981 0.000015927 26 6 -0.000007015 0.000000743 -0.000002381 27 1 0.000000995 -0.000000545 -0.000000404 28 1 0.000022158 0.000004095 -0.000010872 29 1 -0.000001742 -0.000018766 0.000002559 30 1 0.000001547 -0.000031255 -0.000013494 31 1 0.000002912 -0.000008250 -0.000020491 32 1 -0.000002071 0.000011865 -0.000011216 33 1 -0.000002727 -0.000007115 0.000000735 34 1 0.000005820 -0.000002717 -0.000000134 35 1 -0.000001667 -0.000001045 -0.000006810 36 1 0.000000968 -0.000001372 -0.000003782 37 1 0.000001986 -0.000001933 -0.000001444 38 1 -0.000000945 -0.000002309 0.000005339 39 1 -0.000001789 0.000002020 0.000000079 40 1 0.000004351 0.000001645 -0.000013747 41 1 -0.000001675 0.000005465 -0.000011556 42 1 0.000001513 -0.000006224 0.000009036 43 1 0.000001112 -0.000002402 -0.000002969 44 1 -0.000006822 -0.000001310 0.000005321 45 1 0.000002205 0.000000348 -0.000001474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096645 RMS 0.000024636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069252 RMS 0.000012084 Search for a local minimum. Step number 11 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 10 11 DE= -1.53D-07 DEPred=-1.48D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.45D-02 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00254 0.00594 0.00713 0.00738 Eigenvalues --- 0.01049 0.01172 0.01356 0.01395 0.01487 Eigenvalues --- 0.01530 0.01634 0.01750 0.01764 0.01838 Eigenvalues --- 0.01945 0.02029 0.02088 0.02103 0.02109 Eigenvalues --- 0.02121 0.02124 0.02128 0.02134 0.02145 Eigenvalues --- 0.02148 0.02155 0.02169 0.02188 0.02614 Eigenvalues --- 0.02966 0.04611 0.04858 0.05565 0.05824 Eigenvalues --- 0.06149 0.07052 0.07111 0.07132 0.07205 Eigenvalues --- 0.07573 0.07837 0.07870 0.09377 0.12567 Eigenvalues --- 0.13395 0.15760 0.15927 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16025 Eigenvalues --- 0.16027 0.16350 0.16787 0.21452 0.22001 Eigenvalues --- 0.22048 0.22463 0.23499 0.23532 0.24417 Eigenvalues --- 0.24684 0.24768 0.24874 0.24957 0.24984 Eigenvalues --- 0.25000 0.25067 0.25880 0.25998 0.27008 Eigenvalues --- 0.27790 0.28901 0.31213 0.31354 0.31535 Eigenvalues --- 0.31958 0.33916 0.34023 0.34255 0.34352 Eigenvalues --- 0.34374 0.34395 0.34462 0.34520 0.34552 Eigenvalues --- 0.34593 0.34987 0.35168 0.35207 0.35285 Eigenvalues --- 0.35315 0.35317 0.35355 0.35404 0.35457 Eigenvalues --- 0.35892 0.36782 0.37970 0.38667 0.40437 Eigenvalues --- 0.41195 0.41387 0.41842 0.42156 0.42882 Eigenvalues --- 0.44939 0.45259 0.45617 0.45781 0.45954 Eigenvalues --- 0.46370 0.46611 0.46938 0.47734 0.48842 Eigenvalues --- 0.51624 0.68547 0.96153 1.00477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.51960992D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.30038 -1.29569 -0.57888 0.45743 0.11675 Iteration 1 RMS(Cart)= 0.00235433 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59032 -0.00001 0.00003 -0.00001 0.00002 2.59034 R2 2.91870 0.00001 0.00002 0.00002 0.00004 2.91874 R3 2.29158 0.00005 -0.00001 0.00001 -0.00001 2.29157 R4 2.67204 -0.00001 0.00008 -0.00001 0.00007 2.67211 R5 2.74572 -0.00002 -0.00003 0.00001 -0.00002 2.74570 R6 2.29187 0.00001 -0.00001 0.00000 -0.00001 2.29186 R7 2.61692 0.00002 -0.00013 0.00005 -0.00007 2.61685 R8 2.73501 -0.00004 0.00006 -0.00007 0.00000 2.73501 R9 2.76185 -0.00007 -0.00010 0.00002 -0.00008 2.76177 R10 2.89376 0.00003 0.00005 -0.00002 0.00004 2.89380 R11 2.71137 -0.00004 -0.00006 -0.00002 -0.00008 2.71129 R12 2.06606 0.00000 -0.00003 -0.00002 -0.00006 2.06601 R13 2.06449 0.00001 0.00007 0.00002 0.00008 2.06458 R14 2.05948 -0.00001 -0.00004 0.00002 -0.00002 2.05946 R15 2.64467 -0.00004 -0.00002 -0.00007 -0.00009 2.64458 R16 2.43056 0.00005 0.00001 0.00000 0.00001 2.43057 R17 2.85223 0.00002 0.00002 0.00003 0.00005 2.85228 R18 2.06646 -0.00003 -0.00002 0.00001 -0.00001 2.06645 R19 2.06911 0.00000 -0.00004 0.00000 -0.00003 2.06908 R20 2.64162 0.00000 0.00003 -0.00002 0.00001 2.64163 R21 2.66046 0.00002 0.00001 0.00004 0.00005 2.66050 R22 2.64259 0.00001 0.00002 0.00001 0.00003 2.64263 R23 2.04915 0.00000 0.00001 0.00001 0.00002 2.04917 R24 2.77557 -0.00002 0.00003 -0.00003 -0.00001 2.77556 R25 2.65173 0.00001 0.00001 -0.00001 0.00000 2.65173 R26 2.65927 0.00003 0.00003 0.00001 0.00004 2.65932 R27 2.64339 0.00001 0.00001 -0.00002 -0.00001 2.64337 R28 2.85371 0.00000 -0.00001 0.00001 0.00000 2.85372 R29 2.63306 0.00002 0.00003 0.00002 0.00005 2.63311 R30 2.05422 -0.00001 -0.00001 0.00000 -0.00001 2.05421 R31 2.64448 0.00000 0.00001 -0.00002 -0.00001 2.64447 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84941 0.00001 -0.00001 0.00003 0.00002 2.84943 R34 2.63583 0.00001 0.00001 0.00000 0.00000 2.63583 R35 2.05154 -0.00001 0.00000 0.00001 0.00000 2.05154 R36 2.63448 0.00000 0.00002 0.00001 0.00003 2.63451 R37 2.05195 0.00000 -0.00001 0.00000 -0.00001 2.05195 R38 2.64339 0.00002 0.00001 0.00001 0.00001 2.64340 R39 2.05202 0.00000 -0.00001 0.00000 0.00000 2.05201 R40 2.62635 -0.00001 0.00001 -0.00001 0.00000 2.62635 R41 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 R42 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R43 2.06523 -0.00001 -0.00002 0.00000 -0.00002 2.06521 R44 2.07035 -0.00001 0.00000 0.00000 0.00000 2.07036 R45 2.06896 0.00000 -0.00001 0.00000 -0.00001 2.06895 R46 2.07312 0.00000 -0.00001 0.00000 -0.00002 2.07310 R47 2.06706 0.00000 -0.00002 -0.00001 -0.00003 2.06703 R48 2.06720 0.00000 0.00003 0.00001 0.00005 2.06724 A1 1.85599 0.00001 0.00004 0.00001 0.00004 1.85603 A2 2.22530 0.00000 -0.00001 -0.00001 -0.00003 2.22527 A3 2.20188 -0.00001 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-2.11737 -0.00001 -0.00059 -0.00022 -0.00081 -2.11818 D33 0.10476 0.00000 -0.00052 -0.00024 -0.00076 0.10400 D34 -2.13566 0.00001 0.00056 0.00013 0.00068 -2.13497 D35 2.04424 0.00000 0.00063 0.00016 0.00078 2.04502 D36 -0.07832 0.00000 0.00057 0.00016 0.00072 -0.07760 D37 2.05180 0.00001 0.00050 0.00011 0.00061 2.05241 D38 -0.05149 0.00000 0.00057 0.00014 0.00071 -0.05078 D39 -2.17405 0.00000 0.00051 0.00014 0.00065 -2.17340 D40 -0.10329 0.00000 0.00056 0.00013 0.00069 -0.10259 D41 -2.20658 -0.00001 0.00064 0.00016 0.00079 -2.20578 D42 1.95405 -0.00001 0.00057 0.00016 0.00073 1.95478 D43 1.95825 0.00000 0.00100 0.00001 0.00102 1.95926 D44 -1.19673 0.00000 0.00099 -0.00006 0.00092 -1.19581 D45 -1.05722 0.00001 -0.00063 0.00014 -0.00048 -1.05770 D46 2.07099 0.00001 -0.00064 0.00006 -0.00058 2.07041 D47 -0.06014 0.00000 0.00024 0.00027 0.00052 -0.05962 D48 -0.01475 0.00000 0.00017 -0.00019 -0.00002 -0.01477 D49 3.13329 0.00000 0.00009 0.00004 0.00013 3.13342 D50 0.07725 0.00000 -0.00048 0.00003 -0.00044 0.07681 D51 -3.07105 0.00000 -0.00040 -0.00020 -0.00060 -3.07165 D52 2.17147 0.00000 -0.00048 -0.00001 -0.00049 2.17098 D53 -0.97683 0.00000 -0.00040 -0.00024 -0.00064 -0.97747 D54 -1.97328 0.00001 -0.00050 0.00002 -0.00048 -1.97376 D55 1.16160 0.00001 -0.00042 -0.00021 -0.00063 1.16097 D56 3.11439 0.00000 -0.00010 0.00000 -0.00010 3.11429 D57 -0.03060 0.00000 -0.00013 -0.00003 -0.00017 -0.03077 D58 -0.01362 0.00000 -0.00008 0.00008 -0.00001 -0.01363 D59 3.12457 0.00000 -0.00012 0.00005 -0.00007 3.12450 D60 -3.12926 0.00000 0.00009 -0.00003 0.00007 -3.12919 D61 0.03469 0.00000 0.00013 -0.00013 0.00000 0.03469 D62 -0.00140 0.00000 0.00008 -0.00011 -0.00003 -0.00143 D63 -3.12063 0.00000 0.00011 -0.00021 -0.00010 -3.12073 D64 0.01821 0.00000 0.00001 0.00000 0.00001 0.01822 D65 -3.11402 0.00000 -0.00008 -0.00002 -0.00010 -3.11411 D66 -3.11993 0.00000 0.00005 0.00004 0.00008 -3.11985 D67 0.03103 0.00000 -0.00004 0.00001 -0.00003 0.03100 D68 3.12604 0.00000 0.00100 0.00020 0.00121 3.12724 D69 -0.01136 0.00000 0.00103 0.00023 0.00126 -0.01010 D70 -0.00830 0.00000 0.00092 0.00045 0.00137 -0.00693 D71 3.13749 0.00000 0.00095 0.00048 0.00143 3.13891 D72 -3.13811 0.00000 0.00002 0.00001 0.00002 -3.13809 D73 0.00069 0.00000 0.00003 0.00001 0.00004 0.00073 D74 -0.00064 0.00000 -0.00001 -0.00002 -0.00003 -0.00068 D75 3.13816 0.00000 0.00000 -0.00001 -0.00001 3.13815 D76 3.13776 0.00000 -0.00002 0.00001 -0.00001 3.13775 D77 -0.00167 0.00000 0.00000 -0.00001 -0.00001 -0.00168 D78 0.00030 0.00000 0.00001 0.00003 0.00005 0.00035 D79 -3.13913 0.00000 0.00003 0.00001 0.00005 -3.13908 D80 -0.00826 0.00000 0.00007 -0.00005 0.00002 -0.00824 D81 3.12945 0.00000 0.00006 0.00001 0.00007 3.12952 D82 3.12390 0.00000 0.00016 -0.00003 0.00013 3.12402 D83 -0.02158 0.00000 0.00015 0.00003 0.00018 -0.02140 D84 1.49302 0.00000 -0.00366 -0.00192 -0.00558 1.48744 D85 -2.70036 0.00000 -0.00356 -0.00189 -0.00545 -2.70580 D86 -0.59173 0.00000 -0.00361 -0.00189 -0.00550 -0.59723 D87 -1.63886 0.00000 -0.00375 -0.00194 -0.00570 -1.64455 D88 0.45095 0.00000 -0.00365 -0.00191 -0.00556 0.44539 D89 2.55957 0.00000 -0.00370 -0.00191 -0.00562 2.55396 D90 -0.00670 0.00000 -0.00007 0.00002 -0.00005 -0.00676 D91 3.13680 0.00000 -0.00006 0.00008 0.00002 3.13682 D92 3.13877 0.00000 -0.00007 -0.00004 -0.00011 3.13866 D93 -0.00091 0.00000 -0.00006 0.00002 -0.00004 -0.00095 D94 0.01143 0.00000 0.00000 0.00006 0.00006 0.01149 D95 3.13104 0.00000 -0.00004 0.00017 0.00013 3.13116 D96 -3.13206 0.00000 -0.00001 0.00000 -0.00001 -3.13207 D97 -0.01246 0.00000 -0.00005 0.00010 0.00006 -0.01240 D98 -2.93543 0.00000 -0.00032 0.00022 -0.00010 -2.93553 D99 -0.83226 0.00000 -0.00037 0.00020 -0.00017 -0.83243 D100 1.24846 0.00000 -0.00041 0.00022 -0.00018 1.24828 D101 0.22935 0.00000 -0.00028 0.00011 -0.00018 0.22918 D102 2.33252 0.00000 -0.00033 0.00009 -0.00024 2.33228 D103 -1.86994 0.00000 -0.00037 0.00011 -0.00026 -1.87020 D104 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D105 3.14090 0.00000 0.00000 0.00001 0.00001 3.14091 D106 -3.13857 0.00000 0.00000 -0.00001 -0.00001 -3.13858 D107 0.00207 0.00000 -0.00002 0.00001 -0.00001 0.00206 D108 0.00048 0.00000 -0.00001 0.00001 0.00000 0.00048 D109 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D110 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D111 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00057 D112 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00081 D113 3.14019 0.00000 -0.00002 -0.00001 -0.00003 3.14016 D114 -3.14157 0.00000 0.00001 0.00001 0.00003 -3.14154 D115 -0.00056 0.00000 -0.00002 0.00000 -0.00001 -0.00057 D116 0.00043 0.00000 -0.00001 -0.00003 -0.00004 0.00040 D117 3.13983 0.00000 -0.00003 -0.00001 -0.00004 3.13979 D118 -3.14058 0.00000 0.00002 -0.00001 0.00000 -3.14058 D119 -0.00119 0.00000 0.00000 0.00001 0.00000 -0.00119 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.013380 0.001800 NO RMS Displacement 0.002354 0.001200 NO Predicted change in Energy=-1.322194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520612 -2.477163 -0.228468 2 7 0 2.837258 -2.098300 -0.185419 3 6 0 2.977534 -0.700317 -0.025967 4 8 0 4.034133 -0.117042 0.093497 5 6 0 0.693761 -1.172897 -0.256424 6 7 0 1.700242 -0.166320 0.005280 7 8 0 1.077465 -3.605779 -0.247309 8 6 0 3.963813 -3.015886 -0.187228 9 8 0 0.155554 -1.044000 -1.609052 10 7 0 -1.228301 -0.840429 -1.564633 11 6 0 -0.545191 -1.177720 0.643548 12 6 0 1.434930 1.237579 0.136424 13 6 0 0.872339 1.919845 -0.946215 14 6 0 -1.646254 -0.895330 -0.349471 15 6 0 -3.062691 -0.704992 -0.010736 16 6 0 0.563650 3.281079 -0.860633 17 6 0 0.856821 3.943005 0.336273 18 6 0 1.428475 3.263418 1.409999 19 6 0 1.726244 1.897600 1.345401 20 6 0 -3.490644 -0.787803 1.323080 21 6 0 -4.835667 -0.611699 1.647789 22 6 0 -5.769375 -0.351284 0.645819 23 6 0 -5.351584 -0.267952 -0.686558 24 6 0 -4.012516 -0.442259 -1.015302 25 6 0 2.357174 1.189881 2.517868 26 6 0 -0.076431 4.002089 -2.022919 27 1 0 3.900974 -3.697815 0.665000 28 1 0 3.968873 -3.602952 -1.108608 29 1 0 4.871998 -2.417231 -0.120000 30 1 0 -0.482021 -0.419933 1.429388 31 1 0 -0.677590 -2.160942 1.106768 32 1 0 0.680971 1.371427 -1.861904 33 1 0 0.639174 5.003898 0.430027 34 1 0 1.649925 3.803546 2.326690 35 1 0 -2.774778 -0.992819 2.113076 36 1 0 -5.151649 -0.679350 2.684435 37 1 0 -6.816569 -0.214519 0.898431 38 1 0 -6.074956 -0.066645 -1.471105 39 1 0 -3.682888 -0.380457 -2.046600 40 1 0 2.309502 1.810806 3.415937 41 1 0 1.858201 0.239390 2.736723 42 1 0 3.407523 0.959918 2.311560 43 1 0 -1.167269 3.886540 -2.008316 44 1 0 0.139516 5.074026 -1.995188 45 1 0 0.276733 3.608925 -2.980729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370747 0.000000 3 C 2.306688 1.414022 0.000000 4 O 3.462892 2.331456 1.212799 0.000000 5 C 1.544530 2.335807 2.343515 3.520705 0.000000 6 N 2.329571 2.249827 1.384777 2.336078 1.447305 7 O 1.212645 2.318015 3.478644 4.585773 2.462970 8 C 2.502230 1.452960 2.522025 2.913254 3.754283 9 O 2.413162 3.214003 3.253897 4.336046 1.461466 10 N 3.467096 4.473616 4.480644 5.564701 2.348673 11 C 2.591622 3.602168 3.617424 4.732631 1.531330 12 C 3.733603 3.632932 2.482225 2.931330 2.552265 13 C 4.502121 4.537092 3.484817 3.902160 3.173760 14 C 3.542016 4.644990 4.639192 5.750543 2.358256 15 C 4.918807 6.064752 6.040246 7.121900 3.793445 16 C 5.871350 5.879024 4.730224 4.949933 4.496654 17 C 6.479051 6.379001 5.117527 5.161224 5.152702 18 C 5.970538 5.768713 4.491411 4.466558 4.795588 19 C 4.653804 4.420971 3.193047 3.309441 3.613838 20 C 5.511255 6.635912 6.607943 7.654023 4.489140 21 C 6.884953 8.027728 7.990959 9.018529 5.874993 22 C 7.643798 8.821404 8.779610 9.821848 6.577326 23 C 7.233086 8.405858 8.366452 9.419286 6.127816 24 C 5.947726 7.095815 7.064431 8.129192 4.822735 25 C 4.657188 4.283734 3.229364 3.224564 4.005791 26 C 6.910232 7.005765 5.952071 6.192188 5.522154 27 H 2.820355 2.100751 3.211724 3.628537 4.184549 28 H 2.834789 2.096856 3.252715 3.687938 4.166262 29 H 3.353677 2.060622 2.558443 2.457330 4.361725 30 H 3.315301 4.054890 3.763668 4.719322 2.188923 31 H 2.591320 3.745374 4.095906 5.234938 2.171434 32 H 4.264359 4.415788 3.596803 4.157262 3.008541 33 H 7.561535 7.459998 6.181742 6.153294 6.215062 34 H 6.781802 6.523207 5.251887 5.103196 5.687856 35 H 5.112384 6.164423 6.144115 7.155903 4.204488 36 H 7.499080 8.606516 8.569150 9.560739 6.562092 37 H 8.711949 9.895441 9.849618 10.880954 7.658801 38 H 8.065197 9.230827 9.188990 10.229575 6.965255 39 H 5.897304 6.994804 6.967531 8.012604 4.794554 40 H 5.682491 5.341292 4.312622 4.210648 4.999934 41 H 4.035589 3.868108 3.125445 3.442146 3.508476 42 H 4.671798 3.989086 2.899190 2.544069 4.302087 43 H 7.133672 7.428156 6.492176 6.892087 5.668374 44 H 7.877130 7.873712 6.728686 6.817465 6.508037 45 H 6.794310 6.851457 5.881710 6.119783 5.519201 6 7 8 9 10 6 N 0.000000 7 O 3.504501 0.000000 8 C 3.644289 2.946624 0.000000 9 O 2.400510 3.044170 4.518048 0.000000 10 N 3.390488 3.833935 5.795508 1.399453 0.000000 11 C 2.544068 3.053212 4.939652 2.362864 2.335908 12 C 1.434755 4.871668 4.959029 3.144692 3.782131 13 C 2.437796 5.573424 5.873220 3.120498 3.523385 14 C 3.443303 3.843906 5.999661 2.203442 1.286202 15 C 4.793323 5.060772 7.398861 3.609244 2.407887 16 C 3.731783 6.933179 7.187931 4.408285 4.549014 17 C 4.208024 7.574522 7.638954 5.398729 5.553595 18 C 3.716207 7.075008 6.957638 5.411917 5.722626 19 C 2.460968 5.765832 5.612309 4.455207 4.969350 20 C 5.391487 5.592382 7.925549 4.685915 3.668767 21 C 6.753835 6.893550 9.304743 5.975465 4.835810 22 C 7.499312 7.633389 10.125662 6.377232 5.074122 23 C 7.086410 7.257182 9.725076 5.637536 4.254434 24 C 5.809762 6.041985 8.422060 4.252933 2.865686 25 C 2.929835 5.681743 5.252362 5.183514 5.800396 26 C 4.964453 7.897083 8.303331 5.068345 4.998681 27 H 4.213065 2.968667 1.093283 5.122716 6.280556 28 H 4.265897 3.016966 1.092526 4.619532 5.903398 29 H 3.891316 3.978358 1.089820 5.133019 6.464280 30 H 2.618143 3.923381 5.396097 3.166714 3.114147 31 H 3.293307 2.645996 4.893667 3.052436 3.030415 32 H 2.624873 5.247543 5.729757 2.484811 2.937005 33 H 5.295038 8.647394 8.703515 6.400687 6.451534 34 H 4.599055 7.864557 7.627484 6.420428 6.707687 35 H 5.015147 5.219075 7.402216 4.737478 3.992537 36 H 7.374921 7.480706 9.838572 6.836183 5.785601 37 H 8.563650 8.667706 11.191200 7.455603 6.138989 38 H 7.914755 8.073430 10.541502 6.308210 4.908926 39 H 5.764907 6.025040 8.299084 3.919870 2.543396 40 H 3.989085 6.654072 6.246319 6.167651 6.659667 41 H 2.765923 4.929433 4.855915 4.840645 5.403162 42 H 3.082555 5.729098 4.728680 5.473772 6.305314 43 H 5.357505 8.017157 8.791351 5.120497 4.748138 44 H 5.822282 8.903586 9.129110 6.130220 6.085810 45 H 5.019472 7.756591 8.079996 4.852411 4.905834 11 12 13 14 15 11 C 0.000000 12 C 3.164130 0.000000 13 C 3.759207 1.397892 0.000000 14 C 1.509361 3.778768 3.824215 0.000000 15 C 2.643741 4.901411 4.821758 1.468762 0.000000 16 C 4.834560 2.434983 1.398417 4.752615 5.455404 17 C 5.318071 2.773712 2.395452 5.490456 6.089899 18 C 4.920011 2.392918 2.768794 5.463046 6.159329 19 C 3.887108 1.407877 2.445640 4.695401 5.616627 20 C 3.047868 5.456336 5.613971 2.492141 1.403235 21 C 4.442642 6.710025 6.761575 3.773837 2.429579 22 C 5.289150 7.394997 7.197567 4.276297 2.807546 23 C 5.069346 7.000050 6.602355 3.773155 2.426267 24 C 3.913443 5.815755 5.426427 2.499560 1.407249 25 C 4.188356 2.554228 3.838939 5.347632 6.273700 26 C 5.844673 3.819620 2.528873 5.408279 5.926487 27 H 5.110746 5.542462 6.582306 6.297207 7.609615 28 H 5.415586 5.603723 6.333733 6.279901 7.684164 29 H 5.609396 5.023627 5.957360 6.697496 8.118065 30 H 1.093516 2.844961 3.598936 2.178481 2.969019 31 H 1.094910 4.117554 4.823882 2.158869 3.009536 32 H 3.778744 2.140020 1.084376 3.583520 4.664048 33 H 6.297675 3.860646 3.385231 6.374299 6.818321 34 H 5.697763 3.380483 3.855499 6.332934 6.928147 35 H 2.676707 5.157855 5.580710 2.710573 2.162479 36 H 5.062909 7.317786 7.498390 4.641016 3.410037 37 H 6.350032 8.412876 8.190087 5.362175 3.893424 38 H 6.023666 7.789964 7.244761 4.643079 3.407918 39 H 4.209236 5.794454 5.220376 2.700596 2.152837 40 H 4.976615 3.442189 4.594093 6.095036 6.850678 41 H 3.487961 2.817284 4.166519 4.805558 5.714505 42 H 4.793298 2.949480 4.238126 6.005305 7.073094 43 H 5.750312 4.288163 3.025879 5.084040 5.353981 44 H 6.820270 4.576046 3.403856 6.444422 6.898495 45 H 6.059943 4.084281 2.710532 5.559650 6.211481 16 17 18 19 20 16 C 0.000000 17 C 1.398813 0.000000 18 C 2.429816 1.393383 0.000000 19 C 2.851706 2.440885 1.399392 0.000000 20 C 6.145055 6.500368 6.373200 5.867522 0.000000 21 C 7.113264 7.407417 7.369704 7.031835 1.394824 22 C 7.454574 7.902102 8.090679 7.856921 2.416991 23 C 6.900429 7.571172 7.926873 7.675554 2.787828 24 C 5.901565 6.690870 7.015591 6.631835 2.420699 25 C 4.359369 3.819700 2.527728 1.507851 6.287744 26 C 1.510122 2.537762 3.820381 4.361662 6.767247 27 H 7.884811 8.231468 7.424759 6.041611 7.971027 28 H 7.684199 8.289391 7.742353 6.427100 8.335620 29 H 7.182001 7.535412 6.816782 5.537232 8.641256 30 H 4.476060 4.692827 4.149391 3.202257 3.032893 31 H 5.918355 6.340840 5.826760 4.723042 3.137766 32 H 2.159416 3.387612 3.852758 3.414127 5.675277 33 H 2.153976 1.087039 2.147700 3.415951 7.169152 34 H 3.407637 2.147143 1.086784 2.145083 6.965139 35 H 6.185001 6.380274 6.023056 5.403984 1.085629 36 H 7.804943 7.936104 7.776093 7.465862 2.150345 37 H 8.353511 8.745396 8.963175 8.811384 3.401582 38 H 7.459961 8.209351 8.700089 8.523479 3.873784 39 H 5.731182 6.706666 7.166026 6.778933 3.399652 40 H 4.847550 4.017572 2.628702 2.152867 6.691376 41 H 4.885561 4.525670 3.330106 2.168605 5.627047 42 H 4.851619 4.393933 3.167894 2.153928 7.184451 43 H 2.163294 3.097939 4.337170 4.855484 6.192395 44 H 2.163739 2.688763 4.066328 4.875134 7.651798 45 H 2.164396 3.383875 4.552404 4.872896 7.214369 21 22 23 24 25 21 C 0.000000 22 C 1.394120 0.000000 23 C 2.415266 1.398829 0.000000 24 C 2.792551 2.419536 1.389805 0.000000 25 C 7.465901 8.480599 8.474584 7.464592 0.000000 26 C 7.577036 7.647460 6.917106 6.021652 5.869386 27 H 9.317665 10.233049 9.959945 8.720401 5.450322 28 H 9.698723 10.415605 9.908141 8.584943 6.222552 29 H 10.031140 10.867081 10.462410 9.145309 5.127762 30 H 4.363336 5.345541 5.311588 4.294346 3.440540 31 H 4.470174 5.423432 5.352163 4.310312 4.735928 32 H 6.832571 7.131856 6.360874 5.102452 4.693082 33 H 7.936735 8.354283 8.057813 7.306698 4.675182 34 H 7.875162 8.667984 8.641636 7.826813 2.714405 35 H 2.146860 3.395883 3.873410 3.409085 5.591508 36 H 1.085843 2.155265 3.401883 3.878387 7.739780 37 H 2.154824 1.085879 2.158987 3.402492 9.420854 38 H 3.400062 2.157722 1.085959 2.145344 9.412310 39 H 3.876968 3.406376 2.155671 1.084458 7.731926 40 H 7.749085 8.810020 8.935543 8.042394 1.092862 41 H 6.835056 7.930996 7.997327 7.000547 1.095585 42 H 8.417883 9.418567 9.339075 8.251733 1.094842 43 H 6.859913 6.795805 6.042793 5.274468 6.338770 44 H 8.387562 8.445349 7.771836 6.973446 6.353917 45 H 8.085387 8.086442 7.209116 6.218734 6.357246 26 27 28 29 30 26 C 0.000000 27 H 9.073764 0.000000 28 H 8.662395 1.777440 0.000000 29 H 8.325607 1.788577 1.788551 0.000000 30 H 5.624697 5.526251 6.031873 5.920754 0.000000 31 H 6.938248 4.849782 5.345736 5.689338 1.781416 32 H 2.742255 6.515434 6.010175 5.912096 3.923535 33 H 2.744568 9.295933 9.355862 8.561103 5.627944 34 H 4.683889 8.006176 8.487343 7.420654 4.815404 35 H 7.024004 7.347081 7.916367 8.092513 2.460154 36 H 8.356608 9.753934 10.301385 10.552658 4.842299 37 H 8.470156 11.271805 11.481961 11.937829 6.360079 38 H 7.269209 10.829013 10.654359 11.277701 6.310198 39 H 5.675721 8.710488 8.355462 9.002573 4.725421 40 H 6.330525 6.359665 7.248020 6.078284 4.088419 41 H 6.368273 4.895563 5.831388 4.929652 2.760520 42 H 6.338805 4.964789 5.729961 4.411611 4.220281 43 H 1.097038 9.505585 9.125892 8.931742 5.552755 44 H 1.093824 9.908096 9.525752 9.057133 6.503662 45 H 1.093938 8.933920 8.315522 8.100296 6.021341 31 32 33 34 35 31 H 0.000000 32 H 4.810024 0.000000 33 H 7.316200 4.295293 0.000000 34 H 6.517718 4.939472 2.461665 0.000000 35 H 2.602953 5.773415 7.102699 6.529068 0.000000 36 H 4.970045 7.674264 8.421122 8.153878 2.464595 37 H 6.443526 8.145415 9.112595 9.479783 4.291525 38 H 6.337434 6.918332 8.625790 9.437976 4.959367 39 H 4.705918 4.706004 7.335202 8.066625 4.301459 40 H 5.479942 5.540828 4.679903 2.364849 5.950434 41 H 3.853385 4.880036 5.432073 3.593705 4.834435 42 H 5.280099 5.002122 5.249543 3.342992 6.486403 43 H 6.820232 3.124615 3.233766 5.170661 6.586205 44 H 7.914200 3.744353 2.477144 4.751219 7.885274 45 H 7.135105 2.534083 3.702778 5.485638 7.512297 36 37 38 39 40 36 H 0.000000 37 H 2.485525 0.000000 38 H 4.300745 2.487279 0.000000 39 H 4.962790 4.303568 2.480254 0.000000 40 H 7.899667 9.681165 9.884692 8.399386 0.000000 41 H 7.069994 8.879020 8.985235 7.346295 1.770411 42 H 8.722709 10.387892 10.260594 8.429952 1.774629 43 H 7.664499 7.561909 6.324687 4.953491 6.768982 44 H 9.110249 9.204829 8.082130 6.660691 6.681146 45 H 8.941516 8.943240 7.492178 5.697927 6.948576 41 42 43 44 45 41 H 0.000000 42 H 1.760774 0.000000 43 H 6.706010 6.939392 0.000000 44 H 6.979869 6.793661 1.765781 0.000000 45 H 6.822321 6.695327 1.762894 1.771056 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 1.487152 -2.498520 -0.228832 2 7 0 2.808865 -2.135546 -0.212349 3 6 0 2.968876 -0.737670 -0.071649 4 8 0 4.034389 -0.166209 0.023210 5 6 0 0.675928 -1.184508 -0.258155 6 7 0 1.698910 -0.187548 -0.025198 7 8 0 1.030005 -3.621695 -0.227013 8 6 0 3.923943 -3.066994 -0.222345 9 8 0 0.116492 -1.064505 -1.602965 10 7 0 -1.263824 -0.843290 -1.537687 11 6 0 -0.547563 -1.163617 0.662500 12 6 0 1.453015 1.220948 0.093944 13 6 0 0.880530 1.897647 -0.987001 14 6 0 -1.661765 -0.879028 -0.315116 15 6 0 -3.069830 -0.667257 0.045119 16 6 0 0.589975 3.263498 -0.912183 17 6 0 0.911443 3.935455 0.271798 18 6 0 1.492870 3.261219 1.343649 19 6 0 1.772808 1.891161 1.290048 20 6 0 -3.476101 -0.729413 1.386815 21 6 0 -4.813178 -0.532920 1.731994 22 6 0 -5.760482 -0.272482 0.742874 23 6 0 -5.364341 -0.209662 -0.597219 24 6 0 -4.033263 -0.404330 -0.946353 25 6 0 2.414828 1.189198 2.459951 26 6 0 -0.060860 3.978982 -2.071910 27 1 0 3.867234 -3.738248 0.638742 28 1 0 3.906223 -3.664631 -1.136746 29 1 0 4.840376 -2.478915 -0.177397 30 1 0 -0.461842 -0.397687 1.438246 31 1 0 -0.684086 -2.139731 1.139356 32 1 0 0.666994 1.341154 -1.892864 33 1 0 0.708381 4.999973 0.356772 34 1 0 1.736397 3.809062 2.250105 35 1 0 -2.749507 -0.934196 2.167017 36 1 0 -5.112351 -0.584724 2.774523 37 1 0 -6.801498 -0.119845 1.011427 38 1 0 -6.098392 -0.008431 -1.371803 39 1 0 -3.720428 -0.358482 -1.983696 40 1 0 2.389963 1.820951 3.351365 41 1 0 1.908070 0.247547 2.698269 42 1 0 3.458645 0.943870 2.238731 43 1 0 -1.152623 3.877145 -2.037630 44 1 0 0.168594 5.048406 -2.060360 45 1 0 0.271198 3.570482 -3.030851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692171 0.1625106 0.1223250 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 2319.0044489401 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) = -1163.53066702 A.U. after 7 cycles Convg = 0.8318D-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 0.000050260 0.000063061 0.000031258 2 7 -0.000012109 -0.000006454 -0.000036371 3 6 0.000031732 -0.000067823 -0.000000872 4 8 0.000011841 0.000029299 -0.000007349 5 6 0.000025871 0.000051788 -0.000087967 6 7 -0.000068976 0.000004800 0.000076199 7 8 -0.000026122 -0.000051481 -0.000012682 8 6 -0.000028370 0.000023522 0.000013341 9 8 -0.000008565 -0.000017129 0.000057216 10 7 0.000045590 -0.000009971 -0.000044555 11 6 0.000000137 0.000061119 0.000048161 12 6 -0.000000454 -0.000036594 -0.000087861 13 6 0.000008049 -0.000021386 0.000032302 14 6 -0.000055241 -0.000019667 0.000042910 15 6 0.000018121 0.000001263 -0.000013002 16 6 -0.000000137 0.000012103 0.000007514 17 6 -0.000001888 0.000015317 -0.000006727 18 6 -0.000003771 -0.000010084 0.000010763 19 6 -0.000002138 0.000020812 0.000009288 20 6 0.000019172 -0.000009359 0.000010288 21 6 -0.000019984 0.000001480 -0.000000501 22 6 0.000004457 -0.000005489 0.000024176 23 6 0.000011287 -0.000001779 -0.000019854 24 6 -0.000006057 0.000006138 -0.000002160 25 6 0.000000867 -0.000008704 0.000010565 26 6 -0.000004281 0.000000623 -0.000004100 27 1 -0.000003280 0.000005367 0.000000790 28 1 0.000019429 0.000009643 -0.000008963 29 1 0.000000527 -0.000007034 -0.000001197 30 1 0.000005935 -0.000028010 -0.000006437 31 1 -0.000002870 -0.000012435 -0.000016655 32 1 -0.000005281 0.000012947 -0.000008055 33 1 -0.000000610 -0.000004201 0.000000386 34 1 0.000005006 -0.000000410 -0.000000734 35 1 -0.000004020 -0.000000524 -0.000007074 36 1 -0.000000963 -0.000001273 -0.000002054 37 1 0.000000378 -0.000001941 -0.000000787 38 1 -0.000001602 -0.000002607 0.000006590 39 1 -0.000001873 0.000001465 0.000000741 40 1 0.000005694 0.000004363 -0.000009320 41 1 -0.000003149 0.000003191 -0.000009815 42 1 0.000002151 -0.000000960 0.000008268 43 1 0.000000006 -0.000003077 -0.000001009 44 1 -0.000006564 -0.000000574 0.000004804 45 1 0.000001796 0.000000667 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087967 RMS 0.000024203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058522 RMS 0.000010700 Search for a local minimum. Step number 12 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 10 11 12 DE= -1.80D-07 DEPred=-1.32D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.30D-02 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00245 0.00602 0.00720 0.00733 Eigenvalues --- 0.01056 0.01175 0.01358 0.01393 0.01491 Eigenvalues --- 0.01608 0.01640 0.01760 0.01792 0.01866 Eigenvalues --- 0.01948 0.02029 0.02087 0.02103 0.02104 Eigenvalues --- 0.02120 0.02123 0.02131 0.02134 0.02140 Eigenvalues --- 0.02146 0.02154 0.02169 0.02255 0.02614 Eigenvalues --- 0.02959 0.04592 0.04819 0.05553 0.05669 Eigenvalues --- 0.06151 0.07054 0.07109 0.07131 0.07222 Eigenvalues --- 0.07613 0.07828 0.07841 0.09415 0.12624 Eigenvalues --- 0.13417 0.15754 0.15924 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16021 Eigenvalues --- 0.16029 0.16205 0.16577 0.21451 0.21996 Eigenvalues --- 0.22057 0.22400 0.23491 0.23512 0.24315 Eigenvalues --- 0.24707 0.24772 0.24877 0.24975 0.24988 Eigenvalues --- 0.24999 0.25091 0.25257 0.26390 0.26961 Eigenvalues --- 0.27787 0.28801 0.30892 0.31351 0.31552 Eigenvalues --- 0.31923 0.33195 0.34022 0.34235 0.34357 Eigenvalues --- 0.34378 0.34394 0.34455 0.34524 0.34558 Eigenvalues --- 0.34595 0.34742 0.35025 0.35181 0.35209 Eigenvalues --- 0.35314 0.35316 0.35330 0.35398 0.35457 Eigenvalues --- 0.35610 0.35994 0.37834 0.38638 0.40567 Eigenvalues --- 0.41200 0.41368 0.41812 0.42234 0.42882 Eigenvalues --- 0.43909 0.45256 0.45562 0.45742 0.45873 Eigenvalues --- 0.46049 0.46491 0.46941 0.47098 0.49255 Eigenvalues --- 0.52972 0.67041 0.96804 1.00330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.83739070D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.22410 -0.99730 -1.07281 0.87238 -0.02637 Iteration 1 RMS(Cart)= 0.00309044 RMS(Int)= 0.00001318 Iteration 2 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59034 -0.00002 0.00001 0.00000 0.00000 2.59034 R2 2.91874 0.00000 0.00007 -0.00003 0.00004 2.91878 R3 2.29157 0.00006 0.00001 0.00001 0.00002 2.29159 R4 2.67211 -0.00003 0.00006 -0.00003 0.00003 2.67215 R5 2.74570 -0.00003 -0.00004 -0.00003 -0.00007 2.74563 R6 2.29186 0.00002 -0.00002 0.00001 -0.00001 2.29185 R7 2.61685 0.00003 -0.00003 0.00001 -0.00001 2.61683 R8 2.73501 -0.00004 -0.00007 0.00001 -0.00005 2.73495 R9 2.76177 -0.00005 -0.00016 0.00000 -0.00016 2.76161 R10 2.89380 0.00002 0.00010 0.00001 0.00011 2.89390 R11 2.71129 -0.00003 -0.00012 0.00001 -0.00012 2.71118 R12 2.06601 0.00000 -0.00006 -0.00003 -0.00009 2.06592 R13 2.06458 0.00000 0.00009 0.00002 0.00011 2.06469 R14 2.05946 -0.00001 -0.00002 0.00000 -0.00002 2.05944 R15 2.64458 -0.00002 -0.00015 0.00001 -0.00014 2.64444 R16 2.43057 0.00004 0.00005 0.00000 0.00005 2.43062 R17 2.85228 0.00001 0.00008 -0.00001 0.00006 2.85234 R18 2.06645 -0.00002 -0.00004 0.00000 -0.00004 2.06641 R19 2.06908 0.00000 -0.00003 0.00001 -0.00003 2.06905 R20 2.64163 -0.00002 0.00001 -0.00005 -0.00004 2.64160 R21 2.66050 0.00002 0.00008 0.00002 0.00010 2.66060 R22 2.64263 0.00001 0.00004 0.00003 0.00007 2.64270 R23 2.04917 0.00000 0.00002 0.00000 0.00002 2.04920 R24 2.77556 -0.00002 -0.00003 0.00000 -0.00003 2.77553 R25 2.65173 0.00001 0.00001 0.00000 0.00001 2.65174 R26 2.65932 0.00001 0.00007 -0.00002 0.00005 2.65937 R27 2.64337 0.00000 -0.00001 -0.00003 -0.00004 2.64333 R28 2.85372 0.00000 0.00001 -0.00001 0.00001 2.85372 R29 2.63311 0.00001 0.00007 0.00001 0.00008 2.63319 R30 2.05421 0.00000 -0.00002 0.00000 -0.00002 2.05418 R31 2.64447 -0.00001 -0.00001 -0.00003 -0.00004 2.64443 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84943 0.00000 0.00004 -0.00001 0.00002 2.84945 R34 2.63583 0.00001 0.00002 0.00000 0.00002 2.63586 R35 2.05154 -0.00001 0.00000 0.00000 -0.00001 2.05153 R36 2.63451 -0.00001 0.00003 -0.00002 0.00001 2.63451 R37 2.05195 0.00000 -0.00001 0.00000 -0.00001 2.05194 R38 2.64340 0.00001 0.00003 0.00000 0.00003 2.64343 R39 2.05201 0.00000 -0.00001 0.00000 0.00000 2.05201 R40 2.62635 -0.00001 -0.00001 0.00000 -0.00001 2.62634 R41 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 R42 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R43 2.06521 -0.00001 -0.00003 0.00001 -0.00002 2.06519 R44 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 R45 2.06895 0.00000 -0.00001 0.00000 -0.00001 2.06894 R46 2.07310 0.00000 -0.00002 0.00000 -0.00002 2.07308 R47 2.06703 0.00000 -0.00003 -0.00001 -0.00004 2.06698 R48 2.06724 0.00000 0.00005 0.00001 0.00006 2.06731 A1 1.85603 0.00001 0.00007 -0.00003 0.00004 1.85607 A2 2.22527 0.00000 -0.00005 0.00005 0.00000 2.22527 A3 2.20187 -0.00001 -0.00002 -0.00002 -0.00004 2.20183 A4 1.95205 0.00000 -0.00006 0.00006 -0.00001 1.95204 A5 2.17750 0.00001 0.00015 -0.00003 0.00012 2.17762 A6 2.15028 -0.00001 0.00003 -0.00003 0.00000 2.15028 A7 2.18097 0.00002 0.00004 0.00003 0.00007 2.18104 A8 1.86741 0.00000 0.00005 -0.00005 0.00000 1.86742 A9 2.23433 -0.00002 -0.00009 0.00002 -0.00008 2.23425 A10 1.78415 0.00000 0.00001 0.00000 0.00001 1.78416 A11 1.86333 -0.00001 -0.00004 0.00001 -0.00003 1.86329 A12 2.00406 0.00000 -0.00005 -0.00004 -0.00009 2.00397 A13 1.94133 0.00001 -0.00012 0.00004 -0.00008 1.94125 A14 2.04717 0.00000 0.00012 0.00000 0.00012 2.04729 A15 1.81962 0.00000 0.00006 -0.00001 0.00005 1.81967 A16 1.94891 0.00000 0.00003 0.00001 0.00005 1.94896 A17 2.15311 -0.00002 0.00022 -0.00007 0.00016 2.15326 A18 2.17543 0.00002 -0.00014 0.00003 -0.00011 2.17532 A19 1.92664 -0.00001 -0.00035 -0.00017 -0.00052 1.92612 A20 1.92196 0.00001 0.00047 0.00011 0.00058 1.92254 A21 1.87459 0.00001 0.00012 -0.00005 0.00006 1.87465 A22 1.89917 0.00001 -0.00008 0.00005 -0.00002 1.89914 A23 1.92031 0.00000 0.00018 0.00014 0.00032 1.92063 A24 1.92126 -0.00001 -0.00034 -0.00008 -0.00042 1.92084 A25 1.92582 0.00002 0.00008 -0.00001 0.00007 1.92589 A26 1.92315 0.00000 0.00004 0.00001 0.00005 1.92320 A27 1.77518 0.00000 -0.00005 0.00001 -0.00004 1.77514 A28 1.95350 0.00000 0.00007 -0.00002 0.00004 1.95354 A29 1.92762 0.00000 -0.00004 0.00002 -0.00002 1.92760 A30 1.96631 0.00001 0.00002 0.00003 0.00005 1.96636 A31 1.93707 -0.00001 -0.00006 -0.00002 -0.00009 1.93698 A32 1.90207 0.00000 0.00006 -0.00001 0.00005 1.90212 A33 2.07282 0.00004 0.00000 0.00001 0.00001 2.07283 A34 2.09319 -0.00003 0.00002 0.00000 0.00002 2.09321 A35 2.11710 -0.00001 -0.00003 -0.00001 -0.00003 2.11706 A36 2.11359 0.00000 0.00003 -0.00001 0.00002 2.11362 A37 2.06939 0.00001 0.00001 0.00002 0.00003 2.06941 A38 2.10020 -0.00002 -0.00004 -0.00001 -0.00005 2.10015 A39 1.97415 -0.00002 -0.00003 -0.00001 -0.00004 1.97411 A40 2.12437 0.00001 0.00002 0.00000 0.00002 2.12439 A41 2.18464 0.00001 0.00001 0.00001 0.00002 2.18466 A42 2.10097 -0.00001 -0.00005 0.00002 -0.00003 2.10093 A43 2.10653 0.00001 0.00002 -0.00001 0.00002 2.10654 A44 2.07568 0.00000 0.00003 -0.00002 0.00002 2.07570 A45 2.05638 0.00001 0.00000 0.00001 0.00001 2.05639 A46 2.10740 -0.00001 -0.00012 -0.00005 -0.00017 2.10723 A47 2.11937 0.00000 0.00012 0.00004 0.00016 2.11953 A48 2.11128 -0.00001 -0.00002 0.00000 -0.00003 2.11126 A49 2.08709 0.00000 0.00000 0.00001 0.00001 2.08709 A50 2.08481 0.00000 0.00002 0.00000 0.00002 2.08483 A51 2.12675 0.00000 0.00003 -0.00001 0.00002 2.12677 A52 2.08425 0.00000 0.00001 -0.00001 0.00001 2.08425 A53 2.07219 0.00000 -0.00004 0.00002 -0.00003 2.07216 A54 2.04111 0.00001 -0.00001 0.00002 0.00001 2.04112 A55 2.13443 -0.00001 0.00000 -0.00001 -0.00001 2.13443 A56 2.10742 0.00000 0.00001 -0.00001 0.00001 2.10743 A57 2.10356 0.00000 -0.00003 0.00002 -0.00001 2.10355 A58 2.09639 0.00000 -0.00001 0.00000 -0.00001 2.09638 A59 2.08323 0.00000 0.00004 -0.00001 0.00002 2.08325 A60 2.09683 0.00000 0.00000 0.00000 0.00000 2.09682 A61 2.08862 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A63 2.08939 0.00000 0.00003 -0.00001 0.00002 2.08941 A64 2.09696 0.00000 -0.00001 0.00001 0.00000 2.09696 A65 2.09683 0.00000 -0.00002 0.00000 -0.00002 2.09682 A66 2.10087 0.00000 -0.00001 0.00001 0.00000 2.10087 A67 2.09465 -0.00001 0.00000 -0.00001 -0.00001 2.09464 A68 2.08766 0.00000 0.00001 0.00000 0.00002 2.08768 A69 2.10003 0.00000 -0.00002 0.00000 -0.00001 2.10002 A70 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A71 2.10675 0.00000 0.00001 0.00000 0.00001 2.10676 A72 1.93270 -0.00001 -0.00004 -0.00001 -0.00005 1.93265 A73 1.95191 -0.00001 -0.00009 0.00001 -0.00008 1.95183 A74 1.93209 0.00002 0.00012 -0.00001 0.00012 1.93221 A75 1.88483 0.00001 0.00001 0.00000 0.00001 1.88484 A76 1.89234 -0.00001 0.00003 -0.00001 0.00002 1.89236 A77 1.86748 0.00000 -0.00003 0.00002 -0.00001 1.86747 A78 1.94006 0.00000 0.00004 -0.00001 0.00003 1.94010 A79 1.94411 0.00000 -0.00002 0.00000 -0.00002 1.94409 A80 1.94492 0.00000 -0.00002 0.00000 -0.00002 1.94489 A81 1.87464 0.00000 0.00010 0.00004 0.00014 1.87478 A82 1.87006 0.00000 -0.00008 -0.00002 -0.00010 1.86995 A83 1.88670 0.00000 -0.00002 -0.00001 -0.00003 1.88667 D1 0.11883 0.00000 -0.00060 0.00005 -0.00054 0.11828 D2 -3.10861 0.00000 0.00087 0.00006 0.00093 -3.10768 D3 -3.02791 0.00000 -0.00064 0.00007 -0.00057 -3.02848 D4 0.02784 -0.00001 0.00082 0.00008 0.00090 0.02874 D5 -0.16268 0.00000 0.00057 -0.00004 0.00053 -0.16215 D6 1.87734 0.00000 0.00042 0.00002 0.00044 1.87779 D7 -2.39864 0.00000 0.00044 -0.00001 0.00043 -2.39820 D8 2.98396 0.00000 0.00062 -0.00006 0.00056 2.98452 D9 -1.25919 0.00000 0.00047 0.00000 0.00047 -1.25873 D10 0.74801 0.00000 0.00049 -0.00003 0.00046 0.74847 D11 3.08852 0.00000 0.00027 0.00000 0.00027 3.08879 D12 -0.02238 0.00000 0.00037 -0.00004 0.00032 -0.02206 D13 0.03121 0.00001 -0.00117 -0.00001 -0.00118 0.03003 D14 -3.07969 0.00000 -0.00108 -0.00005 -0.00113 -3.08082 D15 -1.02193 0.00000 0.00727 0.00253 0.00981 -1.01213 D16 1.07543 0.00001 0.00726 0.00256 0.00982 1.08525 D17 -3.11561 0.00001 0.00718 0.00250 0.00968 -3.10593 D18 2.02440 0.00000 0.00890 0.00254 0.01144 2.03584 D19 -2.16142 0.00001 0.00888 0.00257 0.01145 -2.14996 D20 -0.06927 0.00000 0.00881 0.00250 0.01131 -0.05796 D21 -0.09374 0.00000 0.00004 0.00001 0.00006 -0.09368 D22 -3.12507 0.00001 -0.00105 0.00024 -0.00081 -3.12588 D23 3.07978 -0.00001 0.00014 -0.00003 0.00011 3.07989 D24 0.04845 0.00000 -0.00096 0.00020 -0.00076 0.04769 D25 0.15657 0.00000 -0.00038 0.00002 -0.00036 0.15621 D26 -3.09697 -0.00001 0.00076 -0.00022 0.00054 -3.09642 D27 -1.82652 0.00001 -0.00028 -0.00001 -0.00030 -1.82682 D28 1.20313 0.00000 0.00086 -0.00025 0.00061 1.20373 D29 2.36486 0.00000 -0.00036 -0.00003 -0.00039 2.36447 D30 -0.88868 -0.00001 0.00078 -0.00026 0.00051 -0.88816 D31 2.23211 0.00000 -0.00089 0.00016 -0.00074 2.23138 D32 -2.11818 0.00000 -0.00096 0.00018 -0.00078 -2.11896 D33 0.10400 0.00000 -0.00084 0.00020 -0.00065 0.10335 D34 -2.13497 0.00001 0.00084 -0.00012 0.00071 -2.13426 D35 2.04502 -0.00001 0.00081 -0.00015 0.00066 2.04568 D36 -0.07760 -0.00001 0.00072 -0.00014 0.00059 -0.07701 D37 2.05241 0.00001 0.00077 -0.00009 0.00068 2.05309 D38 -0.05078 0.00000 0.00074 -0.00012 0.00062 -0.05015 D39 -2.17340 0.00000 0.00065 -0.00011 0.00055 -2.17285 D40 -0.10259 0.00000 0.00080 -0.00013 0.00066 -0.10193 D41 -2.20578 -0.00001 0.00077 -0.00017 0.00061 -2.20518 D42 1.95478 -0.00001 0.00068 -0.00015 0.00053 1.95531 D43 1.95926 0.00000 0.00105 -0.00023 0.00083 1.96009 D44 -1.19581 0.00000 0.00096 -0.00026 0.00069 -1.19512 D45 -1.05770 0.00001 -0.00020 0.00003 -0.00017 -1.05787 D46 2.07041 0.00001 -0.00029 -0.00001 -0.00030 2.07011 D47 -0.05962 0.00000 0.00053 -0.00019 0.00034 -0.05928 D48 -0.01477 0.00000 0.00004 0.00009 0.00013 -0.01464 D49 3.13342 0.00000 0.00017 -0.00007 0.00010 3.13352 D50 0.07681 0.00000 -0.00055 0.00003 -0.00052 0.07628 D51 -3.07165 0.00000 -0.00069 0.00020 -0.00049 -3.07214 D52 2.17098 0.00000 -0.00049 0.00002 -0.00047 2.17051 D53 -0.97747 0.00000 -0.00064 0.00020 -0.00044 -0.97791 D54 -1.97376 0.00001 -0.00045 0.00001 -0.00044 -1.97420 D55 1.16097 0.00001 -0.00059 0.00019 -0.00041 1.16056 D56 3.11429 0.00000 -0.00009 -0.00003 -0.00012 3.11416 D57 -0.03077 0.00000 -0.00021 0.00000 -0.00021 -0.03097 D58 -0.01363 0.00000 0.00000 0.00001 0.00001 -0.01362 D59 3.12450 0.00000 -0.00011 0.00004 -0.00008 3.12442 D60 -3.12919 0.00000 0.00001 0.00007 0.00008 -3.12911 D61 0.03469 0.00000 -0.00012 -0.00001 -0.00013 0.03456 D62 -0.00143 0.00000 -0.00008 0.00003 -0.00006 -0.00148 D63 -3.12073 0.00000 -0.00022 -0.00005 -0.00027 -3.12100 D64 0.01822 0.00000 0.00005 -0.00003 0.00002 0.01824 D65 -3.11411 0.00000 -0.00009 -0.00003 -0.00012 -3.11423 D66 -3.11985 0.00000 0.00017 -0.00006 0.00011 -3.11974 D67 0.03100 0.00000 0.00003 -0.00006 -0.00003 0.03097 D68 3.12724 -0.00001 0.00126 -0.00007 0.00119 3.12843 D69 -0.01010 -0.00001 0.00130 -0.00008 0.00122 -0.00888 D70 -0.00693 -0.00001 0.00141 -0.00026 0.00115 -0.00578 D71 3.13891 -0.00001 0.00145 -0.00027 0.00118 3.14010 D72 -3.13809 0.00000 0.00001 0.00001 0.00002 -3.13807 D73 0.00073 0.00000 0.00003 0.00000 0.00003 0.00076 D74 -0.00068 0.00000 -0.00003 0.00002 -0.00001 -0.00069 D75 3.13815 0.00000 -0.00001 0.00000 0.00000 3.13815 D76 3.13775 0.00000 0.00000 -0.00002 -0.00002 3.13773 D77 -0.00168 0.00000 -0.00002 0.00002 -0.00001 -0.00169 D78 0.00035 0.00000 0.00004 -0.00003 0.00001 0.00035 D79 -3.13908 0.00000 0.00002 0.00001 0.00002 -3.13906 D80 -0.00824 0.00000 -0.00001 0.00001 -0.00001 -0.00825 D81 3.12952 0.00000 0.00007 -0.00001 0.00006 3.12958 D82 3.12402 0.00000 0.00012 0.00001 0.00013 3.12415 D83 -0.02140 0.00000 0.00020 0.00000 0.00020 -0.02120 D84 1.48744 0.00000 -0.00628 -0.00215 -0.00843 1.47901 D85 -2.70580 0.00000 -0.00614 -0.00210 -0.00824 -2.71404 D86 -0.59723 0.00000 -0.00619 -0.00211 -0.00831 -0.60554 D87 -1.64455 0.00000 -0.00642 -0.00215 -0.00857 -1.65312 D88 0.44539 0.00000 -0.00628 -0.00210 -0.00838 0.43700 D89 2.55396 0.00000 -0.00633 -0.00212 -0.00845 2.54551 D90 -0.00676 0.00000 -0.00007 0.00003 -0.00004 -0.00680 D91 3.13682 0.00000 0.00000 0.00001 0.00001 3.13683 D92 3.13866 0.00000 -0.00015 0.00004 -0.00011 3.13855 D93 -0.00095 0.00000 -0.00008 0.00002 -0.00006 -0.00101 D94 0.01149 0.00000 0.00012 -0.00005 0.00007 0.01156 D95 3.13116 0.00000 0.00025 0.00003 0.00028 3.13144 D96 -3.13207 0.00000 0.00004 -0.00002 0.00002 -3.13205 D97 -0.01240 0.00000 0.00017 0.00005 0.00023 -0.01217 D98 -2.93553 0.00000 -0.00007 -0.00004 -0.00011 -2.93565 D99 -0.83243 0.00000 -0.00015 -0.00004 -0.00019 -0.83262 D100 1.24828 0.00000 -0.00016 -0.00002 -0.00018 1.24810 D101 0.22918 0.00000 -0.00021 -0.00012 -0.00033 0.22885 D102 2.33228 0.00000 -0.00029 -0.00012 -0.00041 2.33187 D103 -1.87020 0.00000 -0.00030 -0.00010 -0.00040 -1.87059 D104 0.00026 0.00000 0.00002 -0.00001 0.00001 0.00028 D105 3.14091 0.00000 0.00002 -0.00002 0.00000 3.14091 D106 -3.13858 0.00000 -0.00001 0.00001 0.00001 -3.13857 D107 0.00206 0.00000 -0.00001 0.00000 -0.00001 0.00206 D108 0.00048 0.00000 -0.00001 0.00000 -0.00001 0.00047 D109 3.14121 0.00000 -0.00001 -0.00001 -0.00002 3.14119 D110 -3.14015 0.00000 -0.00001 0.00001 0.00000 -3.14016 D111 0.00057 0.00000 -0.00001 0.00000 -0.00001 0.00056 D112 -0.00081 0.00000 0.00002 0.00000 0.00001 -0.00080 D113 3.14016 0.00000 -0.00002 -0.00001 -0.00003 3.14013 D114 -3.14154 0.00000 0.00002 0.00000 0.00002 -3.14152 D115 -0.00057 0.00000 -0.00002 0.00000 -0.00002 -0.00059 D116 0.00040 0.00000 -0.00003 0.00002 -0.00001 0.00039 D117 3.13979 0.00000 -0.00001 -0.00001 -0.00002 3.13976 D118 -3.14058 0.00000 0.00001 0.00002 0.00003 -3.14055 D119 -0.00119 0.00000 0.00002 -0.00001 0.00001 -0.00117 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.019666 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-2.143286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519911 -2.476899 -0.228120 2 7 0 2.836709 -2.098590 -0.184771 3 6 0 2.977527 -0.700559 -0.026068 4 8 0 4.034299 -0.117568 0.093217 5 6 0 0.693554 -1.172303 -0.256352 6 7 0 1.700452 -0.166038 0.004792 7 8 0 1.076291 -3.605338 -0.247032 8 6 0 3.962986 -3.016459 -0.187351 9 8 0 0.155279 -1.043640 -1.608881 10 7 0 -1.228565 -0.840492 -1.564505 11 6 0 -0.545306 -1.176510 0.643844 12 6 0 1.435467 1.237843 0.136109 13 6 0 0.872573 1.920270 -0.946246 14 6 0 -1.646531 -0.895031 -0.349304 15 6 0 -3.063033 -0.705119 -0.010661 16 6 0 0.564022 3.281560 -0.860438 17 6 0 0.857676 3.943363 0.336391 18 6 0 1.429671 3.263598 1.409878 19 6 0 1.727246 1.897769 1.345087 20 6 0 -3.490689 -0.786119 1.323369 21 6 0 -4.835790 -0.610438 1.648029 22 6 0 -5.769850 -0.352275 0.645797 23 6 0 -5.352352 -0.270756 -0.686801 24 6 0 -4.013227 -0.444644 -1.015506 25 6 0 2.358212 1.189813 2.517407 26 6 0 -0.076257 4.002545 -2.022635 27 1 0 3.894218 -3.705254 0.658815 28 1 0 3.974121 -3.596059 -1.113464 29 1 0 4.870928 -2.418731 -0.109593 30 1 0 -0.482110 -0.418139 1.429091 31 1 0 -0.677592 -2.159399 1.107769 32 1 0 0.680899 1.372006 -1.861977 33 1 0 0.640100 5.004244 0.430327 34 1 0 1.651502 3.803608 2.326544 35 1 0 -2.774530 -0.989378 2.113548 36 1 0 -5.151554 -0.676665 2.684829 37 1 0 -6.817098 -0.215860 0.898362 38 1 0 -6.076020 -0.071230 -1.471529 39 1 0 -3.683815 -0.384268 -2.046957 40 1 0 2.310997 1.810803 3.415441 41 1 0 1.858815 0.239573 2.736388 42 1 0 3.408404 0.959322 2.310916 43 1 0 -1.166364 3.879937 -2.012665 44 1 0 0.132816 5.075694 -1.990388 45 1 0 0.283032 3.614954 -2.980476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370749 0.000000 3 C 2.306697 1.414039 0.000000 4 O 3.462925 2.331512 1.212797 0.000000 5 C 1.544550 2.335860 2.343523 3.520687 0.000000 6 N 2.329575 2.249837 1.384769 2.336025 1.447276 7 O 1.212655 2.318025 3.478687 4.585861 2.462973 8 C 2.502279 1.452925 2.522010 2.913310 3.754311 9 O 2.413080 3.214199 3.253934 4.336075 1.461379 10 N 3.466681 4.473582 4.480801 5.564926 2.348597 11 C 2.591613 3.602064 3.617411 4.732582 1.531388 12 C 3.733511 3.632936 2.482267 2.931366 2.552110 13 C 4.502204 4.537500 3.485154 3.902535 3.173642 14 C 3.541660 4.644897 4.639420 5.750836 2.358288 15 C 4.918320 6.064572 6.040581 7.122369 3.793491 16 C 5.871405 5.879425 4.730587 4.950389 4.496509 17 C 6.478966 6.379136 5.117730 5.161515 5.152506 18 C 5.970300 5.768510 4.491362 4.466538 4.795352 19 C 4.653567 4.420662 3.192895 3.309268 3.613650 20 C 5.511078 6.635739 6.608035 7.654129 4.489160 21 C 6.884661 8.027515 7.991160 9.018805 5.875033 22 C 7.643191 8.821129 8.780051 9.822514 6.577379 23 C 7.232251 8.405577 8.367089 9.420250 6.127892 24 C 5.946903 7.095581 7.065063 8.130124 4.822820 25 C 4.656763 4.283026 3.228981 3.224160 4.005548 26 C 6.910226 7.006209 5.952400 6.192643 5.521903 27 H 2.816530 2.100317 3.215211 3.634696 4.183015 28 H 2.838926 2.097282 3.249546 3.682336 4.167896 29 H 3.353617 2.060629 2.558136 2.456915 4.361832 30 H 3.315559 4.055000 3.763819 4.719413 2.188988 31 H 2.591221 3.744953 4.095570 5.234531 2.171458 32 H 4.264680 4.416511 3.597303 4.157753 3.008603 33 H 7.561423 7.460139 6.181960 6.153632 6.214830 34 H 6.781474 6.522833 5.251728 5.103047 5.687592 35 H 5.112568 6.164302 6.143901 7.155553 4.204461 36 H 7.498971 8.606324 8.569217 9.560802 6.562126 37 H 8.711314 9.895142 9.850085 10.881670 7.658854 38 H 8.064210 9.230529 9.189783 10.230793 6.965354 39 H 5.896274 6.994560 6.968322 8.013786 4.794646 40 H 5.682055 5.340529 4.312214 4.210174 4.999711 41 H 4.035143 3.867357 3.125144 3.441895 3.508236 42 H 4.671265 3.988246 2.898682 2.543547 4.301755 43 H 7.128116 7.423515 6.488400 6.889244 5.662954 44 H 7.878533 7.876651 6.731718 6.821506 6.508362 45 H 6.798236 6.854328 5.883237 6.119748 5.523333 6 7 8 9 10 6 N 0.000000 7 O 3.504536 0.000000 8 C 3.644294 2.946752 0.000000 9 O 2.400351 3.043878 4.517897 0.000000 10 N 3.390682 3.833075 5.795135 1.399380 0.000000 11 C 2.544184 3.053268 4.939736 2.362890 2.335928 12 C 1.434693 4.871571 4.959038 3.144684 3.782676 13 C 2.437732 5.573396 5.873488 3.120634 3.524037 14 C 3.443706 3.843174 5.999447 2.203439 1.286229 15 C 4.793917 5.059757 7.398544 3.609216 2.407910 16 C 3.731760 6.933112 7.188257 4.408468 4.549769 17 C 4.208018 7.574369 7.639135 5.398856 5.554375 18 C 3.716180 7.074779 6.957581 5.411957 5.723350 19 C 2.460977 5.765654 5.612177 4.455210 4.969972 20 C 5.391762 5.592089 7.925526 4.685883 3.668784 21 C 6.754271 6.892995 9.304623 5.975441 4.835842 22 C 7.500065 7.632116 10.125221 6.377203 5.074156 23 C 7.087405 7.255362 9.724395 5.637516 4.254478 24 C 5.810745 6.040176 8.421403 4.252920 2.865734 25 C 2.929883 5.681454 5.252022 5.183385 5.800786 26 C 4.964297 7.896899 8.303623 5.068410 4.999270 27 H 4.215021 2.961630 1.093236 5.119209 6.276378 28 H 4.264401 3.024602 1.092587 4.619939 5.904620 29 H 3.890968 3.978216 1.089810 5.135766 6.466176 30 H 2.618350 3.923804 5.396576 3.166511 3.114032 31 H 3.293196 2.646192 4.893552 3.052668 3.030534 32 H 2.624861 5.247698 5.730191 2.485091 2.937633 33 H 5.295020 8.647194 8.703721 6.400806 6.452302 34 H 4.599024 7.864263 7.627315 6.420442 6.708407 35 H 5.014997 5.219617 7.402520 4.737426 3.992523 36 H 7.375182 7.480573 9.838642 6.836161 5.785630 37 H 8.564439 8.666376 11.190725 7.455571 6.139021 38 H 7.915935 8.071236 10.540641 6.308212 4.908994 39 H 5.766076 6.022759 8.298200 3.919863 2.543453 40 H 3.989134 6.653780 6.245930 6.167559 6.660160 41 H 2.766083 4.929146 4.855670 4.840458 5.403345 42 H 3.082490 5.728697 4.728185 5.473526 6.305530 43 H 5.353380 8.011011 8.786482 5.113843 4.742063 44 H 5.823572 8.904479 9.132583 6.131256 6.085721 45 H 5.021634 7.761030 8.082032 4.857992 4.913339 11 12 13 14 15 11 C 0.000000 12 C 3.163915 0.000000 13 C 3.758831 1.397873 0.000000 14 C 1.509394 3.779351 3.824676 0.000000 15 C 2.643773 4.902362 4.822549 1.468749 0.000000 16 C 4.834031 2.435016 1.398456 4.753074 5.456304 17 C 5.317517 2.773769 2.395472 5.491019 6.091042 18 C 4.919542 2.392948 2.768791 5.463692 6.160603 19 C 3.886827 1.407929 2.445645 4.696069 5.617816 20 C 3.047858 5.456467 5.613711 2.492110 1.403242 21 C 4.442643 6.710493 6.761668 3.773818 2.429585 22 C 5.289161 7.396273 7.198670 4.276279 2.807542 23 C 5.069388 7.001967 6.604362 3.773159 2.426277 24 C 3.913508 5.817667 5.428504 2.499584 1.407277 25 C 4.188095 2.554279 3.838955 5.348137 6.274695 26 C 5.844033 3.819563 2.528787 5.408516 5.927138 27 H 5.109221 5.545528 6.584305 6.293930 7.606073 28 H 5.419186 5.601143 6.330675 6.282614 7.687344 29 H 5.607707 5.023275 5.959342 6.697492 8.117512 30 H 1.093495 2.844501 3.597992 2.178529 2.969243 31 H 1.094896 4.117086 4.823452 2.158827 3.009343 32 H 3.778578 2.140028 1.084388 3.583931 4.664637 33 H 6.297022 3.860692 3.385246 6.374790 6.819420 34 H 5.697282 3.380507 3.855496 6.333592 6.929501 35 H 2.676655 5.157020 5.579404 2.710520 2.162475 36 H 5.062902 7.317797 7.497925 4.640994 3.410043 37 H 6.350039 8.414221 8.191256 5.362155 3.893418 38 H 6.023723 7.792343 7.247409 4.643103 3.407937 39 H 4.209311 5.796902 5.223326 2.700635 2.152862 40 H 4.976370 3.442216 4.594056 6.095643 6.851878 41 H 3.487668 2.817307 4.166438 4.805858 5.715182 42 H 4.792987 2.949549 4.238273 6.005644 7.073866 43 H 5.745468 4.285722 3.022385 5.079138 5.350524 44 H 6.818290 4.576897 3.405022 6.442732 6.895692 45 H 6.064649 4.085568 2.712491 5.566529 6.219243 16 17 18 19 20 16 C 0.000000 17 C 1.398791 0.000000 18 C 2.429816 1.393425 0.000000 19 C 2.851720 2.440917 1.399370 0.000000 20 C 6.144567 6.500031 6.373197 5.867757 0.000000 21 C 7.113228 7.407635 7.370270 7.032519 1.394835 22 C 7.455966 7.903944 8.092680 7.858636 2.417002 23 C 6.903084 7.574310 7.929916 7.678006 2.787861 24 C 5.904223 6.693872 7.018453 6.634179 2.420741 25 C 4.359399 3.819748 2.527724 1.507864 6.288059 26 C 1.510125 2.537861 3.820472 4.361681 6.766490 27 H 7.887579 8.235648 7.429871 6.046536 7.968678 28 H 7.680784 8.285964 7.739275 6.424568 8.340103 29 H 7.183769 7.535340 6.814683 5.534528 8.639181 30 H 4.474830 4.691665 4.148550 3.201834 3.032843 31 H 5.917726 6.340014 5.825867 4.722307 3.137817 32 H 2.159430 3.387618 3.852767 3.414166 5.675040 33 H 2.153950 1.087028 2.147741 3.415971 7.168629 34 H 3.407639 2.147185 1.086783 2.145045 6.965206 35 H 6.183157 6.378333 6.021483 5.402975 1.085625 36 H 7.804118 7.935405 7.775840 7.465956 2.150354 37 H 8.355014 8.747406 8.965349 8.813218 3.401591 38 H 7.463564 8.213505 8.703963 8.526502 3.873816 39 H 5.735001 6.710728 7.169684 6.781831 3.399688 40 H 4.847493 4.017524 2.628617 2.152833 6.691811 41 H 4.885420 4.525520 3.329943 2.168558 5.627243 42 H 4.851885 4.394254 3.168113 2.154019 7.184657 43 H 2.163311 3.101423 4.339709 4.855561 6.188997 44 H 2.163711 2.687284 4.065383 4.875122 7.646674 45 H 2.164410 3.382259 4.551202 4.872882 7.220353 21 22 23 24 25 21 C 0.000000 22 C 1.394125 0.000000 23 C 2.415296 1.398845 0.000000 24 C 2.792582 2.419542 1.389799 0.000000 25 C 7.466618 8.482120 8.476616 7.466469 0.000000 26 C 7.576710 7.648659 6.919734 6.024245 5.869419 27 H 9.315013 10.229215 9.955175 8.715653 5.456680 28 H 9.703315 10.419314 9.910741 8.587126 6.220849 29 H 10.028935 10.865865 10.462429 9.145814 5.122154 30 H 4.363421 5.345847 5.312060 4.294827 3.440548 31 H 4.470097 5.423118 5.351713 4.309889 4.735019 32 H 6.832575 7.132617 6.362375 5.104071 4.693141 33 H 7.936802 8.356206 8.061208 7.309874 4.675221 34 H 7.875858 8.670222 8.644921 7.829821 2.714368 35 H 2.146881 3.395900 3.873440 3.409117 5.590797 36 H 1.085839 2.155266 3.401907 3.878415 7.740048 37 H 2.154826 1.085876 2.158990 3.402488 9.422502 38 H 3.400082 2.157729 1.085957 2.145346 9.414781 39 H 3.876999 3.406389 2.155673 1.084458 7.734160 40 H 7.750014 8.811919 8.938020 8.044634 1.092851 41 H 6.835552 7.932048 7.998724 7.001838 1.095585 42 H 8.418449 9.419833 9.340784 8.253290 1.094836 43 H 6.857757 6.794933 6.042239 5.272661 6.338845 44 H 8.381958 8.441196 7.769874 6.972389 6.353949 45 H 8.091930 8.094822 7.219227 6.228907 6.357232 26 27 28 29 30 26 C 0.000000 27 H 9.075517 0.000000 28 H 8.658576 1.777437 0.000000 29 H 8.328695 1.788730 1.788329 0.000000 30 H 5.623306 5.527268 6.035044 5.918187 0.000000 31 H 6.937621 4.846924 5.351290 5.686414 1.781417 32 H 2.742049 6.516009 6.007267 5.915816 3.922797 33 H 2.744738 9.300367 9.352229 8.561073 5.626644 34 H 4.684025 8.012122 8.484297 7.417343 4.814652 35 H 7.021964 7.346048 7.921659 8.089403 2.459671 36 H 8.355468 9.752080 10.306689 10.549585 4.842253 37 H 8.471487 11.267898 11.485800 11.936439 6.360398 38 H 7.272999 10.823591 10.656358 11.278356 6.310766 39 H 5.679717 8.704983 8.356495 9.004224 4.725989 40 H 6.330512 6.366511 7.246456 6.071909 4.088425 41 H 6.368105 4.901105 5.831634 4.923314 2.760714 42 H 6.339064 4.972295 5.726946 4.405574 4.220321 43 H 1.097026 9.501653 9.117218 8.929938 5.548634 44 H 1.093801 9.913197 9.524911 9.063857 6.500244 45 H 1.093972 8.937032 8.313157 8.105314 6.024580 31 32 33 34 35 31 H 0.000000 32 H 4.809959 0.000000 33 H 7.315259 4.295285 0.000000 34 H 6.516713 4.939481 2.461727 0.000000 35 H 2.603399 5.772427 7.100453 6.527468 0.000000 36 H 4.970106 7.673851 8.420140 8.153697 2.464629 37 H 6.443192 8.146210 9.114733 9.482248 4.291546 38 H 6.336896 6.920356 8.630397 9.442157 4.959396 39 H 4.705397 4.708443 7.339566 8.070404 4.301483 40 H 5.479007 5.540839 4.679836 2.364719 5.949666 41 H 3.852379 4.880046 5.431876 3.593508 4.833853 42 H 5.279142 5.002262 5.249906 3.343189 6.485757 43 H 6.815393 3.118462 3.239689 5.174450 6.581949 44 H 7.912137 3.746224 2.474329 4.749791 7.879089 45 H 7.140007 2.537746 3.700162 5.483864 7.516491 36 37 38 39 40 36 H 0.000000 37 H 2.485527 0.000000 38 H 4.300755 2.487267 0.000000 39 H 4.962817 4.303571 2.480273 0.000000 40 H 7.900060 9.683242 9.887698 8.402017 0.000000 41 H 7.070178 8.880159 8.986922 7.347810 1.770409 42 H 8.722908 10.389285 10.262710 8.431836 1.774626 43 H 7.662297 7.561774 6.325288 4.951987 6.770353 44 H 9.103398 9.200366 8.081441 6.661911 6.680342 45 H 8.946977 8.951669 7.503494 5.709738 6.948047 41 42 43 44 45 41 H 0.000000 42 H 1.760764 0.000000 43 H 6.705032 6.939153 0.000000 44 H 6.979223 6.795235 1.765843 0.000000 45 H 6.823403 6.694712 1.762845 1.771045 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 1.485392 -2.498940 -0.228359 2 7 0 2.807416 -2.137103 -0.211631 3 6 0 2.968581 -0.739256 -0.071793 4 8 0 4.034516 -0.168550 0.022819 5 6 0 0.675244 -1.184249 -0.258042 6 7 0 1.699078 -0.188052 -0.025744 7 8 0 1.027275 -3.621730 -0.226515 8 6 0 3.921785 -3.069335 -0.222355 9 8 0 0.115756 -1.064325 -1.602743 10 7 0 -1.264455 -0.842916 -1.537483 11 6 0 -0.548111 -1.162134 0.662860 12 6 0 1.454140 1.220542 0.093473 13 6 0 0.881631 1.897587 -0.987217 14 6 0 -1.662388 -0.878030 -0.314862 15 6 0 -3.070422 -0.666034 0.045308 16 6 0 0.591825 3.263630 -0.912265 17 6 0 0.914102 3.935396 0.271578 18 6 0 1.495594 3.260793 1.343217 19 6 0 1.774725 1.890596 1.289516 20 6 0 -3.476361 -0.726107 1.387206 21 6 0 -4.813426 -0.529419 1.732363 22 6 0 -5.761024 -0.270880 0.743020 23 6 0 -5.365211 -0.210141 -0.597282 24 6 0 -4.034165 -0.405007 -0.946403 25 6 0 2.416495 1.188191 2.459307 26 6 0 -0.058919 3.979298 -2.071932 27 1 0 3.858684 -3.747362 0.632900 28 1 0 3.909865 -3.659697 -1.141635 29 1 0 4.838405 -2.482462 -0.166929 30 1 0 -0.462006 -0.395612 1.437948 31 1 0 -0.684926 -2.137815 1.140487 32 1 0 0.667519 1.341282 -1.893074 33 1 0 0.711590 4.999999 0.356663 34 1 0 1.739767 3.808469 2.249599 35 1 0 -2.749519 -0.929402 2.167561 36 1 0 -5.112356 -0.579594 2.775038 37 1 0 -6.802025 -0.118112 1.011547 38 1 0 -6.099514 -0.010419 -1.372016 39 1 0 -3.721573 -0.360794 -1.983891 40 1 0 2.392390 1.820076 3.350634 41 1 0 1.908906 0.247040 2.697835 42 1 0 3.460030 0.941855 2.237903 43 1 0 -1.150163 3.870828 -2.042178 44 1 0 0.164230 5.049974 -2.055847 45 1 0 0.279127 3.576077 -3.031053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692134 0.1624941 0.1223114 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 2318.9762996430 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) = -1163.53066719 A.U. after 7 cycles Convg = 0.7866D-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 0.000043609 0.000043728 0.000023464 2 7 -0.000014560 0.000031699 -0.000053330 3 6 0.000019801 -0.000057613 -0.000005319 4 8 0.000023031 0.000017639 -0.000002030 5 6 0.000035690 0.000024627 -0.000048530 6 7 -0.000081736 -0.000019846 0.000091171 7 8 -0.000019911 -0.000037860 -0.000005781 8 6 -0.000017846 -0.000011150 0.000020237 9 8 -0.000000766 -0.000018104 0.000024336 10 7 -0.000002801 -0.000010476 -0.000022070 11 6 0.000001586 0.000044908 0.000008208 12 6 0.000002600 0.000007393 -0.000085083 13 6 0.000017074 -0.000025204 0.000030784 14 6 -0.000020601 -0.000005525 0.000020642 15 6 0.000007526 0.000004500 -0.000016072 16 6 0.000001870 0.000014747 0.000016868 17 6 -0.000002283 -0.000004027 -0.000011993 18 6 -0.000002143 -0.000015292 0.000009096 19 6 -0.000004013 0.000023926 0.000002929 20 6 0.000006461 -0.000009999 -0.000001124 21 6 -0.000016184 0.000001833 -0.000010421 22 6 0.000010557 -0.000005261 0.000019277 23 6 0.000010102 -0.000003057 -0.000005997 24 6 0.000008788 0.000004601 0.000013020 25 6 -0.000007224 -0.000006788 0.000000782 26 6 -0.000001537 0.000000977 -0.000003862 27 1 -0.000006263 0.000008017 -0.000000215 28 1 0.000012155 0.000012671 -0.000004264 29 1 0.000005185 0.000006015 -0.000004328 30 1 0.000006785 -0.000016141 0.000002058 31 1 -0.000001492 -0.000015204 -0.000005909 32 1 -0.000007278 0.000010042 -0.000001163 33 1 0.000000468 -0.000000028 0.000000250 34 1 0.000001927 0.000002278 -0.000000987 35 1 -0.000004124 -0.000000787 -0.000004352 36 1 -0.000001646 -0.000001341 0.000000450 37 1 -0.000001126 -0.000002131 0.000000289 38 1 -0.000001590 -0.000002090 0.000005325 39 1 -0.000001422 0.000000414 0.000001132 40 1 0.000006034 0.000005097 -0.000001872 41 1 -0.000002571 0.000000090 -0.000004517 42 1 0.000003061 0.000003933 0.000003582 43 1 -0.000001057 -0.000003606 0.000000497 44 1 -0.000005339 0.000000602 0.000003008 45 1 0.000001205 0.000001796 0.000001815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091171 RMS 0.000020006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043471 RMS 0.000008275 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -1.78D-07 DEPred=-2.14D-07 R= 8.29D-01 Trust test= 8.29D-01 RLast= 3.35D-02 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00023 0.00239 0.00610 0.00714 0.00733 Eigenvalues --- 0.01045 0.01177 0.01325 0.01393 0.01487 Eigenvalues --- 0.01584 0.01667 0.01756 0.01784 0.01859 Eigenvalues --- 0.01949 0.02028 0.02087 0.02101 0.02104 Eigenvalues --- 0.02120 0.02123 0.02131 0.02134 0.02144 Eigenvalues --- 0.02146 0.02154 0.02170 0.02284 0.02595 Eigenvalues --- 0.02961 0.04471 0.04737 0.05543 0.05622 Eigenvalues --- 0.06176 0.07054 0.07112 0.07131 0.07240 Eigenvalues --- 0.07605 0.07804 0.07850 0.09422 0.12704 Eigenvalues --- 0.13445 0.15763 0.15863 0.15922 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16015 Eigenvalues --- 0.16031 0.16055 0.16599 0.21453 0.21993 Eigenvalues --- 0.22059 0.22386 0.23499 0.23514 0.24216 Eigenvalues --- 0.24698 0.24728 0.24804 0.24946 0.24982 Eigenvalues --- 0.24999 0.25054 0.25161 0.26697 0.27065 Eigenvalues --- 0.27902 0.28945 0.30498 0.31349 0.31556 Eigenvalues --- 0.31907 0.32521 0.34022 0.34226 0.34365 Eigenvalues --- 0.34394 0.34406 0.34447 0.34513 0.34538 Eigenvalues --- 0.34570 0.34611 0.35067 0.35186 0.35209 Eigenvalues --- 0.35314 0.35316 0.35331 0.35398 0.35457 Eigenvalues --- 0.35529 0.36009 0.37852 0.38702 0.40899 Eigenvalues --- 0.41223 0.41352 0.41774 0.42261 0.42744 Eigenvalues --- 0.43491 0.45254 0.45509 0.45705 0.45843 Eigenvalues --- 0.46147 0.46543 0.46923 0.47183 0.49352 Eigenvalues --- 0.54529 0.66502 0.97119 0.99065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.33027669D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.64934 -2.64330 -0.01030 1.90616 -0.90190 Iteration 1 RMS(Cart)= 0.00280930 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59034 -0.00002 -0.00002 -0.00001 -0.00003 2.59031 R2 2.91878 0.00000 0.00000 0.00003 0.00003 2.91881 R3 2.29159 0.00004 0.00004 -0.00001 0.00003 2.29162 R4 2.67215 -0.00004 -0.00004 0.00000 -0.00005 2.67210 R5 2.74563 -0.00001 -0.00010 0.00006 -0.00004 2.74559 R6 2.29185 0.00003 0.00001 -0.00001 0.00000 2.29186 R7 2.61683 0.00003 0.00008 0.00000 0.00008 2.61691 R8 2.73495 -0.00003 -0.00008 0.00001 -0.00007 2.73489 R9 2.76161 -0.00002 -0.00015 -0.00006 -0.00021 2.76140 R10 2.89390 0.00000 0.00009 -0.00001 0.00008 2.89398 R11 2.71118 0.00000 -0.00009 0.00004 -0.00004 2.71113 R12 2.06592 0.00000 -0.00007 -0.00002 -0.00009 2.06583 R13 2.06469 0.00000 0.00008 0.00001 0.00009 2.06478 R14 2.05944 0.00001 -0.00001 0.00002 0.00001 2.05945 R15 2.64444 0.00000 -0.00012 0.00007 -0.00005 2.64439 R16 2.43062 0.00001 0.00006 -0.00001 0.00005 2.43067 R17 2.85234 0.00000 0.00006 -0.00002 0.00004 2.85238 R18 2.06641 -0.00001 -0.00005 0.00000 -0.00005 2.06635 R19 2.06905 0.00001 0.00000 0.00001 0.00002 2.06907 R20 2.64160 -0.00003 -0.00008 -0.00003 -0.00011 2.64149 R21 2.66060 0.00001 0.00010 0.00001 0.00011 2.66071 R22 2.64270 0.00001 0.00008 0.00001 0.00009 2.64279 R23 2.04920 0.00000 0.00001 -0.00001 0.00001 2.04920 R24 2.77553 -0.00001 -0.00005 0.00000 -0.00005 2.77548 R25 2.65174 0.00000 0.00001 -0.00001 0.00000 2.65174 R26 2.65937 -0.00002 0.00003 -0.00002 0.00001 2.65938 R27 2.64333 -0.00001 -0.00005 -0.00004 -0.00009 2.64324 R28 2.85372 0.00000 0.00000 0.00001 0.00001 2.85373 R29 2.63319 0.00000 0.00007 0.00001 0.00008 2.63327 R30 2.05418 0.00000 -0.00002 0.00000 -0.00002 2.05417 R31 2.64443 -0.00002 -0.00006 -0.00002 -0.00008 2.64434 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84945 0.00000 0.00002 0.00000 0.00002 2.84947 R34 2.63586 0.00001 0.00003 -0.00001 0.00002 2.63588 R35 2.05153 -0.00001 -0.00001 0.00000 -0.00002 2.05152 R36 2.63451 -0.00002 -0.00002 -0.00001 -0.00003 2.63449 R37 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R38 2.64343 0.00000 0.00004 -0.00002 0.00002 2.64346 R39 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R40 2.62634 0.00000 -0.00002 0.00000 -0.00002 2.62632 R41 2.05216 0.00000 -0.00001 0.00000 -0.00001 2.05216 R42 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R43 2.06519 0.00000 -0.00001 0.00000 -0.00001 2.06518 R44 2.07036 0.00000 0.00000 0.00001 0.00000 2.07036 R45 2.06894 0.00000 -0.00001 0.00000 -0.00001 2.06893 R46 2.07308 0.00000 -0.00002 -0.00001 -0.00002 2.07306 R47 2.06698 0.00000 -0.00003 0.00000 -0.00004 2.06695 R48 2.06731 0.00000 0.00005 0.00001 0.00006 2.06737 A1 1.85607 0.00000 0.00000 0.00003 0.00003 1.85610 A2 2.22527 0.00001 0.00005 -0.00004 0.00001 2.22528 A3 2.20183 -0.00001 -0.00005 0.00001 -0.00004 2.20179 A4 1.95204 0.00001 0.00002 -0.00005 -0.00002 1.95202 A5 2.17762 0.00000 0.00007 0.00001 0.00008 2.17770 A6 2.15028 -0.00001 -0.00007 0.00004 -0.00003 2.15025 A7 2.18104 0.00001 0.00012 -0.00008 0.00004 2.18108 A8 1.86742 -0.00001 -0.00004 0.00006 0.00002 1.86744 A9 2.23425 0.00000 -0.00008 0.00002 -0.00006 2.23419 A10 1.78416 0.00000 0.00000 0.00000 -0.00001 1.78415 A11 1.86329 -0.00001 -0.00005 0.00005 0.00000 1.86330 A12 2.00397 0.00000 -0.00012 0.00003 -0.00009 2.00388 A13 1.94125 0.00001 0.00010 0.00000 0.00010 1.94136 A14 2.04729 -0.00001 0.00007 -0.00008 -0.00001 2.04728 A15 1.81967 0.00000 -0.00001 0.00001 0.00000 1.81967 A16 1.94896 -0.00001 0.00001 -0.00004 -0.00003 1.94893 A17 2.15326 -0.00002 -0.00006 0.00000 -0.00006 2.15320 A18 2.17532 0.00003 0.00001 0.00001 0.00002 2.17534 A19 1.92612 -0.00001 -0.00042 -0.00009 -0.00051 1.92561 A20 1.92254 0.00001 0.00043 0.00010 0.00053 1.92307 A21 1.87465 0.00000 0.00002 0.00003 0.00004 1.87469 A22 1.89914 0.00001 0.00007 -0.00003 0.00004 1.89918 A23 1.92063 0.00001 0.00026 0.00007 0.00033 1.92097 A24 1.92084 -0.00001 -0.00035 -0.00009 -0.00044 1.92041 A25 1.92589 0.00001 0.00009 -0.00003 0.00006 1.92595 A26 1.92320 -0.00001 0.00000 -0.00002 -0.00001 1.92318 A27 1.77514 0.00000 -0.00003 -0.00002 -0.00005 1.77509 A28 1.95354 0.00000 0.00004 0.00004 0.00007 1.95361 A29 1.92760 0.00000 -0.00009 -0.00005 -0.00013 1.92747 A30 1.96636 0.00001 0.00017 0.00000 0.00017 1.96653 A31 1.93698 -0.00001 -0.00014 0.00002 -0.00012 1.93686 A32 1.90212 0.00000 0.00004 0.00001 0.00005 1.90216 A33 2.07283 0.00002 0.00013 -0.00001 0.00012 2.07295 A34 2.09321 -0.00001 -0.00008 0.00001 -0.00007 2.09314 A35 2.11706 -0.00001 -0.00006 0.00000 -0.00006 2.11701 A36 2.11362 0.00000 0.00002 0.00000 0.00002 2.11364 A37 2.06941 0.00001 0.00010 -0.00001 0.00008 2.06950 A38 2.10015 -0.00001 -0.00011 0.00001 -0.00010 2.10005 A39 1.97411 0.00000 -0.00004 0.00000 -0.00004 1.97407 A40 2.12439 0.00000 0.00000 0.00000 0.00000 2.12438 A41 2.18466 0.00001 0.00004 0.00000 0.00005 2.18471 A42 2.10093 0.00000 -0.00003 0.00001 -0.00002 2.10091 A43 2.10654 0.00000 0.00002 0.00000 0.00002 2.10656 A44 2.07570 0.00000 0.00001 0.00000 0.00000 2.07571 A45 2.05639 0.00001 0.00003 -0.00001 0.00003 2.05642 A46 2.10723 -0.00001 -0.00016 -0.00003 -0.00019 2.10704 A47 2.11953 0.00000 0.00013 0.00003 0.00016 2.11969 A48 2.11126 0.00000 -0.00004 0.00001 -0.00003 2.11123 A49 2.08709 0.00000 0.00002 -0.00001 0.00001 2.08710 A50 2.08483 0.00000 0.00002 0.00000 0.00002 2.08485 A51 2.12677 0.00000 0.00000 0.00000 0.00000 2.12676 A52 2.08425 0.00000 0.00001 -0.00001 0.00000 2.08425 A53 2.07216 0.00000 -0.00001 0.00002 0.00001 2.07217 A54 2.04112 0.00001 0.00005 0.00000 0.00004 2.04116 A55 2.13443 0.00000 -0.00002 -0.00002 -0.00004 2.13438 A56 2.10743 -0.00001 -0.00002 0.00002 0.00000 2.10743 A57 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A58 2.09638 0.00000 -0.00001 0.00000 -0.00001 2.09637 A59 2.08325 0.00000 0.00001 0.00000 0.00001 2.08326 A60 2.09682 0.00000 -0.00001 0.00000 -0.00001 2.09682 A61 2.08863 0.00000 0.00001 0.00000 0.00001 2.08864 A62 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A63 2.08941 0.00000 0.00001 0.00000 0.00001 2.08942 A64 2.09696 0.00000 0.00001 0.00000 0.00001 2.09697 A65 2.09682 0.00000 -0.00002 0.00000 -0.00002 2.09680 A66 2.10087 0.00000 0.00000 0.00000 0.00001 2.10088 A67 2.09464 -0.00001 -0.00003 0.00000 -0.00003 2.09460 A68 2.08768 0.00000 0.00003 0.00000 0.00003 2.08771 A69 2.10002 0.00000 -0.00001 0.00000 -0.00001 2.10001 A70 2.07641 0.00000 0.00001 0.00000 0.00000 2.07641 A71 2.10676 0.00000 0.00000 0.00000 0.00001 2.10676 A72 1.93265 0.00000 -0.00006 0.00002 -0.00004 1.93260 A73 1.95183 -0.00001 -0.00009 0.00003 -0.00006 1.95177 A74 1.93221 0.00000 0.00012 -0.00004 0.00008 1.93229 A75 1.88484 0.00001 0.00004 -0.00001 0.00004 1.88488 A76 1.89236 0.00000 -0.00003 -0.00001 -0.00004 1.89232 A77 1.86747 0.00000 0.00002 0.00001 0.00002 1.86749 A78 1.94010 0.00000 0.00001 0.00001 0.00001 1.94011 A79 1.94409 0.00000 -0.00001 0.00001 0.00000 1.94409 A80 1.94489 0.00000 -0.00002 -0.00001 -0.00002 1.94487 A81 1.87478 0.00000 0.00010 0.00003 0.00013 1.87492 A82 1.86995 0.00000 -0.00007 -0.00002 -0.00009 1.86987 A83 1.88667 0.00000 -0.00001 -0.00002 -0.00003 1.88663 D1 0.11828 0.00001 -0.00007 -0.00007 -0.00014 0.11815 D2 -3.10768 -0.00001 0.00025 -0.00003 0.00022 -3.10746 D3 -3.02848 0.00000 -0.00014 0.00002 -0.00012 -3.02860 D4 0.02874 -0.00001 0.00018 0.00006 0.00024 0.02898 D5 -0.16215 -0.00001 0.00000 0.00004 0.00003 -0.16212 D6 1.87779 0.00000 0.00009 0.00006 0.00014 1.87793 D7 -2.39820 0.00000 -0.00002 0.00012 0.00010 -2.39810 D8 2.98452 0.00000 0.00007 -0.00005 0.00002 2.98454 D9 -1.25873 0.00001 0.00016 -0.00003 0.00013 -1.25860 D10 0.74847 0.00000 0.00005 0.00003 0.00008 0.74855 D11 3.08879 0.00000 0.00021 -0.00010 0.00011 3.08890 D12 -0.02206 0.00000 0.00012 0.00007 0.00019 -0.02187 D13 0.03003 0.00001 -0.00012 -0.00014 -0.00025 0.02978 D14 -3.08082 0.00001 -0.00021 0.00003 -0.00017 -3.08099 D15 -1.01213 0.00001 0.00764 0.00192 0.00956 -1.00256 D16 1.08525 0.00001 0.00773 0.00190 0.00963 1.09488 D17 -3.10593 0.00001 0.00756 0.00187 0.00943 -3.09650 D18 2.03584 -0.00001 0.00801 0.00196 0.00997 2.04581 D19 -2.14996 0.00000 0.00810 0.00193 0.01003 -2.13993 D20 -0.05796 0.00000 0.00793 0.00190 0.00983 -0.04813 D21 -0.09368 0.00000 -0.00013 -0.00004 -0.00016 -0.09385 D22 -3.12588 0.00001 0.00029 0.00022 0.00050 -3.12538 D23 3.07989 0.00000 -0.00022 0.00014 -0.00008 3.07980 D24 0.04769 0.00001 0.00019 0.00040 0.00059 0.04827 D25 0.15621 0.00000 0.00008 0.00000 0.00008 0.15629 D26 -3.09642 -0.00001 -0.00034 -0.00027 -0.00061 -3.09703 D27 -1.82682 0.00000 0.00010 -0.00006 0.00003 -1.82678 D28 1.20373 -0.00001 -0.00033 -0.00032 -0.00065 1.20308 D29 2.36447 0.00000 -0.00003 -0.00001 -0.00004 2.36443 D30 -0.88816 -0.00001 -0.00045 -0.00028 -0.00073 -0.88889 D31 2.23138 0.00000 -0.00022 0.00046 0.00024 2.23161 D32 -2.11896 0.00000 -0.00020 0.00048 0.00028 -2.11868 D33 0.10335 0.00000 -0.00005 0.00039 0.00033 0.10368 D34 -2.13426 0.00000 0.00016 -0.00055 -0.00039 -2.13465 D35 2.04568 -0.00001 -0.00004 -0.00055 -0.00059 2.04509 D36 -0.07701 0.00000 -0.00006 -0.00056 -0.00061 -0.07763 D37 2.05309 0.00001 0.00021 -0.00051 -0.00030 2.05279 D38 -0.05015 0.00000 0.00001 -0.00051 -0.00050 -0.05066 D39 -2.17285 0.00000 -0.00001 -0.00051 -0.00052 -2.17337 D40 -0.10193 0.00000 0.00003 -0.00046 -0.00043 -0.10236 D41 -2.20518 -0.00001 -0.00017 -0.00047 -0.00063 -2.20581 D42 1.95531 -0.00001 -0.00018 -0.00047 -0.00065 1.95466 D43 1.96009 -0.00001 -0.00006 -0.00028 -0.00034 1.95975 D44 -1.19512 -0.00001 -0.00015 -0.00025 -0.00040 -1.19551 D45 -1.05787 0.00001 0.00040 0.00002 0.00042 -1.05745 D46 2.07011 0.00001 0.00032 0.00005 0.00036 2.07047 D47 -0.05928 0.00000 0.00006 -0.00013 -0.00007 -0.05934 D48 -0.01464 0.00000 -0.00004 -0.00021 -0.00025 -0.01489 D49 3.13352 0.00000 -0.00011 0.00003 -0.00007 3.13344 D50 0.07628 0.00000 0.00000 0.00043 0.00043 0.07671 D51 -3.07214 0.00000 0.00007 0.00018 0.00025 -3.07189 D52 2.17051 0.00000 0.00011 0.00046 0.00057 2.17108 D53 -0.97791 0.00000 0.00018 0.00021 0.00039 -0.97753 D54 -1.97420 0.00001 0.00018 0.00048 0.00066 -1.97354 D55 1.16056 0.00001 0.00025 0.00023 0.00048 1.16104 D56 3.11416 0.00000 -0.00007 0.00003 -0.00004 3.11412 D57 -0.03097 0.00000 -0.00012 0.00006 -0.00006 -0.03103 D58 -0.01362 0.00000 0.00001 0.00000 0.00001 -0.01361 D59 3.12442 0.00000 -0.00003 0.00003 0.00000 3.12443 D60 -3.12911 0.00000 0.00004 -0.00001 0.00003 -3.12908 D61 0.03456 0.00000 -0.00022 0.00014 -0.00009 0.03447 D62 -0.00148 0.00000 -0.00004 0.00001 -0.00003 -0.00151 D63 -3.12100 0.00000 -0.00031 0.00016 -0.00014 -3.12114 D64 0.01824 0.00000 0.00003 -0.00003 0.00000 0.01824 D65 -3.11423 0.00000 -0.00005 -0.00009 -0.00014 -3.11437 D66 -3.11974 0.00000 0.00007 -0.00006 0.00001 -3.11973 D67 0.03097 0.00000 0.00000 -0.00013 -0.00013 0.03084 D68 3.12843 -0.00001 0.00015 -0.00076 -0.00060 3.12782 D69 -0.00888 -0.00001 0.00016 -0.00077 -0.00061 -0.00950 D70 -0.00578 -0.00001 0.00007 -0.00048 -0.00041 -0.00619 D71 3.14010 -0.00001 0.00008 -0.00050 -0.00042 3.13968 D72 -3.13807 0.00000 0.00003 -0.00006 -0.00003 -3.13810 D73 0.00076 0.00000 0.00000 -0.00003 -0.00003 0.00073 D74 -0.00069 0.00000 0.00002 -0.00004 -0.00002 -0.00071 D75 3.13815 0.00000 -0.00001 -0.00001 -0.00002 3.13812 D76 3.13773 0.00000 -0.00004 0.00006 0.00002 3.13775 D77 -0.00169 0.00000 -0.00001 0.00000 -0.00002 -0.00170 D78 0.00035 0.00000 -0.00003 0.00004 0.00001 0.00037 D79 -3.13906 0.00000 -0.00001 -0.00002 -0.00003 -3.13909 D80 -0.00825 0.00000 -0.00004 0.00004 0.00001 -0.00824 D81 3.12958 0.00000 0.00001 0.00001 0.00002 3.12960 D82 3.12415 0.00000 0.00003 0.00011 0.00014 3.12430 D83 -0.02120 0.00000 0.00008 0.00008 0.00016 -0.02104 D84 1.47901 0.00000 -0.00642 -0.00173 -0.00815 1.47087 D85 -2.71404 0.00000 -0.00630 -0.00167 -0.00797 -2.72202 D86 -0.60554 0.00000 -0.00633 -0.00170 -0.00803 -0.61357 D87 -1.65312 0.00000 -0.00650 -0.00180 -0.00829 -1.66142 D88 0.43700 0.00000 -0.00637 -0.00174 -0.00811 0.42889 D89 2.54551 0.00000 -0.00640 -0.00177 -0.00818 2.53733 D90 -0.00680 0.00000 0.00001 -0.00003 -0.00002 -0.00682 D91 3.13683 0.00000 0.00000 -0.00006 -0.00006 3.13677 D92 3.13855 0.00000 -0.00004 0.00000 -0.00003 3.13852 D93 -0.00101 0.00000 -0.00004 -0.00003 -0.00007 -0.00108 D94 0.01156 0.00000 0.00003 0.00000 0.00003 0.01160 D95 3.13144 0.00000 0.00029 -0.00015 0.00015 3.13159 D96 -3.13205 0.00000 0.00004 0.00003 0.00007 -3.13198 D97 -0.01217 0.00000 0.00030 -0.00012 0.00018 -0.01199 D98 -2.93565 0.00000 -0.00006 -0.00043 -0.00048 -2.93613 D99 -0.83262 0.00000 -0.00010 -0.00040 -0.00050 -0.83313 D100 1.24810 0.00000 -0.00006 -0.00040 -0.00046 1.24764 D101 0.22885 0.00000 -0.00033 -0.00027 -0.00060 0.22824 D102 2.33187 0.00000 -0.00038 -0.00025 -0.00062 2.33124 D103 -1.87059 0.00000 -0.00033 -0.00025 -0.00058 -1.87117 D104 0.00028 0.00000 0.00000 0.00002 0.00002 0.00029 D105 3.14091 0.00000 -0.00001 0.00003 0.00002 3.14093 D106 -3.13857 0.00000 0.00003 -0.00001 0.00002 -3.13856 D107 0.00206 0.00000 0.00002 0.00000 0.00002 0.00208 D108 0.00047 0.00000 -0.00001 0.00000 0.00000 0.00047 D109 3.14119 0.00000 -0.00001 0.00002 0.00000 3.14119 D110 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14016 D111 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D112 -0.00080 0.00000 0.00000 0.00000 -0.00001 -0.00081 D113 3.14013 0.00000 -0.00002 0.00003 0.00001 3.14014 D114 -3.14152 0.00000 0.00000 -0.00002 -0.00001 -3.14153 D115 -0.00059 0.00000 -0.00001 0.00001 0.00000 -0.00059 D116 0.00039 0.00000 0.00002 -0.00002 0.00000 0.00039 D117 3.13976 0.00000 0.00000 0.00004 0.00004 3.13980 D118 -3.14055 0.00000 0.00004 -0.00005 -0.00001 -3.14056 D119 -0.00117 0.00000 0.00001 0.00001 0.00002 -0.00115 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.018419 0.001800 NO RMS Displacement 0.002809 0.001200 NO Predicted change in Energy=-3.506816D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520031 -2.477046 -0.228126 2 7 0 2.836786 -2.098657 -0.184647 3 6 0 2.977464 -0.700645 -0.025875 4 8 0 4.034160 -0.117513 0.093424 5 6 0 0.693535 -1.172512 -0.256171 6 7 0 1.700308 -0.166219 0.005148 7 8 0 1.076474 -3.605526 -0.247243 8 6 0 3.963191 -3.016334 -0.187597 9 8 0 0.155186 -1.043776 -1.608544 10 7 0 -1.228605 -0.840461 -1.564115 11 6 0 -0.545300 -1.177074 0.644133 12 6 0 1.435320 1.237684 0.135978 13 6 0 0.872481 1.919861 -0.946489 14 6 0 -1.646535 -0.895038 -0.348875 15 6 0 -3.062960 -0.704887 -0.010161 16 6 0 0.563916 3.281218 -0.860996 17 6 0 0.857509 3.943303 0.335638 18 6 0 1.429495 3.263758 1.409324 19 6 0 1.727042 1.897953 1.344852 20 6 0 -3.490663 -0.786658 1.323808 21 6 0 -4.835715 -0.610716 1.648576 22 6 0 -5.769654 -0.351544 0.646512 23 6 0 -5.352107 -0.269266 -0.686038 24 6 0 -4.013050 -0.443398 -1.014849 25 6 0 2.357811 1.190208 2.517416 26 6 0 -0.076164 4.001742 -2.023594 27 1 0 3.888963 -3.711444 0.652864 28 1 0 3.980518 -3.588944 -1.118008 29 1 0 4.870586 -2.419152 -0.099846 30 1 0 -0.481984 -0.419266 1.429873 31 1 0 -0.677629 -2.160302 1.107350 32 1 0 0.680804 1.371484 -1.862156 33 1 0 0.639911 5.004192 0.429314 34 1 0 1.651349 3.803986 2.325856 35 1 0 -2.774584 -0.990722 2.113841 36 1 0 -5.151525 -0.677526 2.685322 37 1 0 -6.816861 -0.214919 0.899137 38 1 0 -6.075718 -0.068942 -1.470611 39 1 0 -3.683599 -0.382401 -2.046250 40 1 0 2.310990 1.811655 3.415149 41 1 0 1.857920 0.240330 2.736851 42 1 0 3.407874 0.959095 2.310986 43 1 0 -1.165493 3.872222 -2.018492 44 1 0 0.126120 5.076042 -1.987284 45 1 0 0.289426 3.619296 -2.981154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370734 0.000000 3 C 2.306646 1.414014 0.000000 4 O 3.462893 2.331514 1.212799 0.000000 5 C 1.544568 2.335890 2.343508 3.520655 0.000000 6 N 2.329558 2.249871 1.384811 2.336028 1.447241 7 O 1.212673 2.318032 3.478664 4.585869 2.462982 8 C 2.502300 1.452904 2.521949 2.913275 3.754335 9 O 2.413011 3.214224 3.253896 4.336023 1.461269 10 N 3.466739 4.473633 4.480709 5.564781 2.348531 11 C 2.591593 3.602040 3.617425 4.732589 1.531431 12 C 3.733493 3.632916 2.482242 2.931269 2.552072 13 C 4.502018 4.537332 3.485045 3.902375 3.173537 14 C 3.541817 4.644979 4.639341 5.750692 2.358286 15 C 4.918523 6.064655 6.040446 7.122137 3.793474 16 C 5.871310 5.879323 4.730526 4.950240 4.496479 17 C 6.479016 6.379146 5.117729 5.161395 5.152542 18 C 5.970449 5.768596 4.491380 4.466415 4.795415 19 C 4.653786 4.420835 3.192986 3.309225 3.613747 20 C 5.511168 6.635766 6.608004 7.654055 4.489180 21 C 6.884818 8.027574 7.991098 9.018671 5.875056 22 C 7.643446 8.821227 8.779867 9.822192 6.577358 23 C 7.232584 8.405715 8.366819 9.419798 6.127841 24 C 5.947238 7.095729 7.064809 8.129702 4.822773 25 C 4.657105 4.283362 3.229183 3.224285 4.005627 26 C 6.909866 7.005845 5.952140 6.192317 5.521696 27 H 2.812777 2.099900 3.218140 3.640109 4.181301 28 H 2.842921 2.097676 3.246712 3.677129 4.169672 29 H 3.353509 2.060644 2.557860 2.456522 4.361915 30 H 3.315341 4.054782 3.763796 4.719397 2.189057 31 H 2.591049 3.744886 4.095669 5.234690 2.171407 32 H 4.264451 4.416353 3.597263 4.157692 3.008532 33 H 7.561466 7.460138 6.181951 6.153504 6.214856 34 H 6.781699 6.522965 5.251754 5.102910 5.687689 35 H 5.112504 6.164255 6.143988 7.155667 4.204505 36 H 7.499074 8.606360 8.569223 9.560771 6.562173 37 H 8.711585 9.895249 9.849892 10.881328 7.658836 38 H 8.064623 9.230718 9.189473 10.230258 6.965308 39 H 5.896684 6.994749 6.967995 8.013250 4.794576 40 H 5.682607 5.340930 4.312365 4.210091 5.000001 41 H 4.036011 3.868357 3.125935 3.442641 3.508575 42 H 4.670985 3.988003 2.898432 2.543403 4.301358 43 H 7.122546 7.418397 6.484268 6.885824 5.657836 44 H 7.879516 7.878674 6.734048 6.824598 6.508697 45 H 6.801392 6.855981 5.883971 6.118807 5.527229 6 7 8 9 10 6 N 0.000000 7 O 3.504526 0.000000 8 C 3.644303 2.946836 0.000000 9 O 2.400315 3.043761 4.517852 0.000000 10 N 3.390535 3.833162 5.795168 1.399353 0.000000 11 C 2.544186 3.053209 4.939751 2.362838 2.335931 12 C 1.434670 4.871582 4.958982 3.144385 3.782261 13 C 2.437754 5.573192 5.873196 3.120252 3.523550 14 C 3.443526 3.843417 5.999577 2.203426 1.286255 15 C 4.793654 5.060122 7.398721 3.609173 2.407905 16 C 3.731811 6.933012 7.188024 4.408113 4.549258 17 C 4.208052 7.574465 7.639082 5.398523 5.553857 18 C 3.716152 7.075019 6.957681 5.411676 5.722888 19 C 2.460960 5.765959 5.612395 4.455003 4.969593 20 C 5.391660 5.592224 7.925639 4.685831 3.668774 21 C 6.754113 6.893258 9.304799 5.975405 4.835846 22 C 7.499736 7.632606 10.125469 6.377162 5.074154 23 C 7.086954 7.256021 9.724691 5.637478 4.254474 24 C 5.810308 6.040822 8.421684 4.252895 2.865743 25 C 2.929794 5.681921 5.252555 5.183222 5.800422 26 C 4.964227 7.896488 8.303051 5.067844 4.998617 27 H 4.216440 2.954911 1.093189 5.115810 6.272722 28 H 4.263318 3.031827 1.092633 4.620787 5.906618 29 H 3.890680 3.978002 1.089813 5.138369 6.468113 30 H 2.618449 3.923489 5.396346 3.166699 3.114292 31 H 3.293296 2.645841 4.893556 3.052260 3.030228 32 H 2.625023 5.247392 5.729848 2.484768 2.937239 33 H 5.295046 8.647286 8.703655 6.400448 6.451750 34 H 4.598979 7.864617 7.627505 6.420188 6.707973 35 H 5.015083 5.219442 7.402523 4.737354 3.992492 36 H 7.375119 7.480715 9.838787 6.836125 5.785634 37 H 8.564097 8.666899 11.190998 7.455528 6.139015 38 H 7.915422 8.072045 10.541012 6.308207 4.909020 39 H 5.765538 6.023558 8.298529 3.919856 2.543475 40 H 3.989113 6.654547 6.246521 6.167534 6.659994 41 H 2.766283 4.930120 4.856997 4.840526 5.403060 42 H 3.082045 5.728501 4.728142 5.473042 6.304899 43 H 5.349481 8.005027 8.781104 5.106788 4.734958 44 H 5.824874 8.905085 9.135017 6.131595 6.084354 45 H 5.023814 7.764777 8.082827 4.862748 4.919538 11 12 13 14 15 11 C 0.000000 12 C 3.164195 0.000000 13 C 3.759147 1.397815 0.000000 14 C 1.509413 3.779076 3.824427 0.000000 15 C 2.643799 4.901985 4.822209 1.468722 0.000000 16 C 4.834474 2.435022 1.398504 4.752839 5.455931 17 C 5.318016 2.773824 2.395493 5.490750 6.090593 18 C 4.919991 2.392994 2.768786 5.463406 6.160132 19 C 3.887201 1.407989 2.445608 4.695799 5.617379 20 C 3.047876 5.456575 5.613958 2.492073 1.403243 21 C 4.442672 6.710471 6.761781 3.773794 2.429597 22 C 5.289177 7.395806 7.198256 4.276248 2.807538 23 C 5.069405 7.001127 6.603455 3.773134 2.426267 24 C 3.913540 5.816801 5.427529 2.499578 1.407283 25 C 4.188229 2.554309 3.838911 5.347771 6.274136 26 C 5.844398 3.819470 2.528697 5.408254 5.926822 27 H 5.107425 5.548099 6.585491 6.291053 7.603171 28 H 5.422664 5.598826 6.327420 6.285890 7.691273 29 H 5.606076 5.022859 5.960594 6.697597 8.117136 30 H 1.093466 2.845295 3.599054 2.178643 2.969295 31 H 1.094906 4.117575 4.823777 2.158764 3.009463 32 H 3.778883 2.140032 1.084391 3.583803 4.664436 33 H 6.297533 3.860739 3.385265 6.374506 6.818942 34 H 5.697756 3.380554 3.855490 6.333329 6.929042 35 H 2.676655 5.157619 5.580161 2.710466 2.162464 36 H 5.062935 7.318040 7.498341 4.640972 3.410056 37 H 6.350059 8.413736 8.190824 5.362123 3.893413 38 H 6.023755 7.791282 7.246206 4.643101 3.407939 39 H 4.209345 5.795699 5.221853 2.700650 2.152870 40 H 4.976888 3.442268 4.594008 6.095578 6.851647 41 H 3.487688 2.817419 4.166402 4.805410 5.714417 42 H 4.792619 2.949448 4.238211 6.004975 7.073065 43 H 5.741916 4.283312 3.018980 5.074031 5.346372 44 H 6.817376 4.577689 3.406139 6.440535 6.891907 45 H 6.069978 4.086766 2.714386 5.572795 6.226062 16 17 18 19 20 16 C 0.000000 17 C 1.398744 0.000000 18 C 2.429790 1.393467 0.000000 19 C 2.851675 2.440913 1.399326 0.000000 20 C 6.144965 6.500431 6.373471 5.867881 0.000000 21 C 7.113446 7.407813 7.370322 7.032457 1.394846 22 C 7.455444 7.903268 8.091974 7.858013 2.416993 23 C 6.901875 7.572905 7.928615 7.676959 2.787857 24 C 5.902969 6.692480 7.017186 6.633156 2.420750 25 C 4.359363 3.819763 2.527696 1.507872 6.287873 26 C 1.510130 2.537939 3.820544 4.361641 6.767029 27 H 7.889551 8.239265 7.434692 6.051287 7.966393 28 H 7.677131 8.282573 7.736578 6.422606 8.344688 29 H 7.184773 7.534936 6.812794 5.532306 8.637264 30 H 4.476111 4.692931 4.149559 3.202581 3.032883 31 H 5.918273 6.340834 5.826798 4.723164 3.137979 32 H 2.159414 3.387591 3.852768 3.414189 5.675304 33 H 2.153907 1.087019 2.147783 3.415960 7.169080 34 H 3.407612 2.147221 1.086783 2.145009 6.965516 35 H 6.184231 6.379554 6.022559 5.403741 1.085617 36 H 7.804761 7.936092 7.776356 7.466232 2.150370 37 H 8.354454 8.746673 8.964590 8.812557 3.401591 38 H 7.461899 8.211594 8.702248 8.525172 3.873809 39 H 5.733090 6.708708 7.167928 6.780459 3.399697 40 H 4.847401 4.017452 2.628492 2.152806 6.692093 41 H 4.885278 4.525334 3.329713 2.168525 5.626610 42 H 4.851991 4.394526 3.168351 2.154081 7.184148 43 H 2.163317 3.104757 4.342132 4.855572 6.187289 44 H 2.163697 2.685888 4.064493 4.875073 7.643016 45 H 2.164420 3.380652 4.549996 4.872791 7.227323 21 22 23 24 25 21 C 0.000000 22 C 1.394111 0.000000 23 C 2.415299 1.398858 0.000000 24 C 2.792598 2.419549 1.389789 0.000000 25 C 7.466259 8.481331 8.475554 7.465482 0.000000 26 C 7.577132 7.648294 6.918537 6.022948 5.869389 27 H 9.312677 10.226331 9.951815 8.712244 5.463256 28 H 9.708233 10.424018 9.914875 8.590822 6.220111 29 H 10.026949 10.864933 10.462748 9.146574 5.117771 30 H 4.363423 5.345812 5.312032 4.294843 3.440580 31 H 4.470327 5.423348 5.351916 4.310049 4.735830 32 H 6.832740 7.132366 6.361708 5.103330 4.693172 33 H 7.937019 8.355454 8.059631 7.308343 4.675235 34 H 7.875933 8.669482 8.643570 7.828537 2.714336 35 H 2.146890 3.395887 3.873428 3.409115 5.591136 36 H 1.085837 2.155249 3.401908 3.878429 7.739944 37 H 2.154820 1.085876 2.158989 3.402485 9.421667 38 H 3.400066 2.157717 1.085954 2.145352 9.413512 39 H 3.877014 3.406398 2.155667 1.084457 7.732967 40 H 7.750100 8.811447 8.937171 8.043856 1.092847 41 H 6.834718 7.930935 7.997522 7.000787 1.095586 42 H 8.417830 9.418879 9.339609 8.252168 1.094833 43 H 6.856723 6.792698 6.037806 5.266920 6.338875 44 H 8.377261 8.435385 7.763796 6.967249 6.353934 45 H 8.099042 8.101851 7.226021 6.235634 6.357119 26 27 28 29 30 26 C 0.000000 27 H 9.076282 0.000000 28 H 8.654205 1.777463 0.000000 29 H 8.330607 1.788904 1.788097 0.000000 30 H 5.624628 5.526966 6.037589 5.915200 0.000000 31 H 6.937965 4.844209 5.356451 5.683926 1.781433 32 H 2.741773 6.515655 6.003975 5.918525 3.923814 33 H 2.744891 9.304226 9.348574 8.560646 5.627936 34 H 4.684135 8.017949 8.481783 7.414510 4.815575 35 H 7.023143 7.344361 7.926349 8.086375 2.459754 36 H 8.356359 9.750177 10.311929 10.546712 4.842258 37 H 8.471103 11.265034 11.490705 11.935369 6.360354 38 H 7.271238 10.819973 10.660329 11.279364 6.310736 39 H 5.677571 8.701231 8.359559 9.006160 4.726006 40 H 6.330475 6.373762 7.245917 6.066832 4.088891 41 H 6.367946 4.907612 5.833412 4.918928 2.760146 42 H 6.339149 4.979432 5.724559 4.400476 4.219862 43 H 1.097014 9.497139 9.108309 8.927308 5.547547 44 H 1.093781 9.917120 9.523340 9.069196 6.499628 45 H 1.094003 8.938819 8.309885 8.108749 6.030109 31 32 33 34 35 31 H 0.000000 32 H 4.810074 0.000000 33 H 7.316120 4.295239 0.000000 34 H 6.517793 4.939481 2.461782 0.000000 35 H 2.603491 5.773065 7.101789 6.528634 0.000000 36 H 4.970348 7.674246 8.420940 8.154279 2.464655 37 H 6.443449 8.145943 9.113907 9.481440 4.291547 38 H 6.337115 6.919444 8.628213 9.440354 4.959381 39 H 4.705527 4.707230 7.337339 8.068632 4.301479 40 H 5.480348 5.540867 4.679745 2.364545 5.950612 41 H 3.853221 4.880162 5.431634 3.593221 4.833604 42 H 5.279271 5.002209 5.250250 3.343503 6.485633 43 H 6.811772 3.112385 3.245396 5.178090 6.581305 44 H 7.911222 3.747944 2.471657 4.748434 7.876480 45 H 7.145265 2.541258 3.697576 5.482089 7.523257 36 37 38 39 40 36 H 0.000000 37 H 2.485520 0.000000 38 H 4.300731 2.487229 0.000000 39 H 4.962830 4.303567 2.480292 0.000000 40 H 7.900493 9.682715 9.886564 8.400944 0.000000 41 H 7.069471 8.878979 8.985599 7.346719 1.770430 42 H 8.722497 10.388302 10.261376 8.430546 1.774596 43 H 7.662541 7.560108 6.320067 4.944031 6.771730 44 H 9.098919 9.194056 8.074689 6.656729 6.679533 45 H 8.954082 8.958637 7.509986 5.715991 6.947444 41 42 43 44 45 41 H 0.000000 42 H 1.760778 0.000000 43 H 6.704100 6.938759 0.000000 44 H 6.978588 6.796638 1.765905 0.000000 45 H 6.824453 6.693888 1.762805 1.771033 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 1.486050 -2.498760 -0.228688 2 7 0 2.807959 -2.136577 -0.211604 3 6 0 2.968687 -0.738738 -0.071430 4 8 0 4.034420 -0.167692 0.023427 5 6 0 0.675503 -1.184285 -0.258051 6 7 0 1.698987 -0.187890 -0.025277 7 8 0 1.028219 -3.621686 -0.227302 8 6 0 3.922642 -3.068396 -0.222727 9 8 0 0.116087 -1.064162 -1.602644 10 7 0 -1.264120 -0.842876 -1.537464 11 6 0 -0.547946 -1.162930 0.662816 12 6 0 1.453740 1.220650 0.093669 13 6 0 0.881277 1.897517 -0.987084 14 6 0 -1.662160 -0.878322 -0.314861 15 6 0 -3.070200 -0.666433 0.045240 16 6 0 0.591170 3.263551 -0.912243 17 6 0 0.913104 3.935456 0.271559 18 6 0 1.494596 3.261006 1.343349 19 6 0 1.773988 1.890902 1.289762 20 6 0 -3.476350 -0.727593 1.387027 21 6 0 -4.813444 -0.530973 1.732157 22 6 0 -5.760836 -0.271443 0.742896 23 6 0 -5.364810 -0.209632 -0.597308 24 6 0 -4.033755 -0.404412 -0.946401 25 6 0 2.415564 1.188639 2.459755 26 6 0 -0.059389 3.978823 -2.072266 27 1 0 3.853938 -3.752895 0.626862 28 1 0 3.917159 -3.651738 -1.146594 29 1 0 4.838752 -2.481772 -0.157080 30 1 0 -0.461970 -0.397085 1.438546 31 1 0 -0.684682 -2.139068 1.139552 32 1 0 0.667386 1.341214 -1.892999 33 1 0 0.710341 5.000010 0.356545 34 1 0 1.738571 3.808789 2.249719 35 1 0 -2.749656 -0.931684 2.167301 36 1 0 -5.112546 -0.581975 2.774740 37 1 0 -6.801855 -0.118722 1.011379 38 1 0 -6.098988 -0.009123 -1.371953 39 1 0 -3.720996 -0.359336 -1.983800 40 1 0 2.391618 1.820812 3.350876 41 1 0 1.907655 0.247718 2.698512 42 1 0 3.459042 0.941933 2.238506 43 1 0 -1.150006 3.863152 -2.047464 44 1 0 0.156837 5.050824 -2.051803 45 1 0 0.285224 3.580905 -3.031299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692182 0.1625000 0.1223186 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 2318.9982560498 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) = -1163.53066766 A.U. after 7 cycles Convg = 0.6394D-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 0.000017547 0.000008639 0.000009108 2 7 -0.000008556 0.000043216 -0.000050784 3 6 0.000005817 -0.000019311 -0.000008881 4 8 0.000020702 0.000008455 0.000004512 5 6 0.000023988 -0.000005786 0.000005194 6 7 -0.000044827 -0.000031704 0.000068653 7 8 -0.000008525 -0.000012153 0.000000606 8 6 -0.000001364 -0.000025505 0.000020045 9 8 0.000011846 -0.000019883 -0.000016563 10 7 -0.000031486 0.000003616 0.000006928 11 6 0.000003002 0.000029037 -0.000021741 12 6 0.000001924 0.000035285 -0.000046275 13 6 0.000012566 -0.000014531 0.000012041 14 6 0.000005158 -0.000015728 -0.000001743 15 6 -0.000004210 0.000004066 -0.000007931 16 6 0.000001453 0.000011425 0.000013883 17 6 -0.000000256 -0.000011427 -0.000010331 18 6 0.000000694 -0.000011154 0.000005359 19 6 -0.000000692 0.000012200 -0.000001289 20 6 -0.000003034 -0.000005535 -0.000005050 21 6 -0.000003590 -0.000001068 -0.000007993 22 6 0.000007200 -0.000003066 0.000004973 23 6 0.000001354 -0.000003873 0.000004300 24 6 0.000013361 0.000005768 0.000014346 25 6 -0.000009835 -0.000003801 -0.000004134 26 6 -0.000001015 0.000000993 -0.000001001 27 1 -0.000006355 0.000006009 -0.000001998 28 1 0.000001886 0.000010353 -0.000001059 29 1 0.000002798 0.000012256 -0.000004376 30 1 0.000005734 -0.000004482 0.000007573 31 1 -0.000002365 -0.000009652 -0.000000304 32 1 -0.000004646 0.000003794 0.000003462 33 1 -0.000000410 0.000002474 0.000000631 34 1 -0.000002163 0.000002373 -0.000000246 35 1 -0.000001544 -0.000001084 -0.000000078 36 1 -0.000000681 -0.000002183 0.000001935 37 1 -0.000001045 -0.000001972 0.000001382 38 1 -0.000000832 -0.000001784 0.000001842 39 1 -0.000001253 -0.000000488 0.000000709 40 1 0.000003086 0.000002640 0.000002988 41 1 0.000000815 -0.000000853 0.000000232 42 1 0.000002602 0.000004569 -0.000002337 43 1 -0.000001755 -0.000003255 0.000000209 44 1 -0.000003595 0.000000565 0.000001993 45 1 0.000000498 0.000002546 0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068653 RMS 0.000013757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026324 RMS 0.000006226 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -4.69D-07 DEPred=-3.51D-08 R= 1.34D+01 Trust test= 1.34D+01 RLast= 3.13D-02 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00222 0.00562 0.00662 0.00737 Eigenvalues --- 0.00945 0.01137 0.01183 0.01389 0.01438 Eigenvalues --- 0.01499 0.01644 0.01686 0.01764 0.01843 Eigenvalues --- 0.01948 0.02028 0.02088 0.02103 0.02107 Eigenvalues --- 0.02120 0.02123 0.02133 0.02136 0.02145 Eigenvalues --- 0.02147 0.02154 0.02170 0.02193 0.02589 Eigenvalues --- 0.02963 0.04553 0.04747 0.05538 0.05666 Eigenvalues --- 0.06174 0.07054 0.07118 0.07131 0.07227 Eigenvalues --- 0.07566 0.07807 0.07854 0.09421 0.12636 Eigenvalues --- 0.13432 0.15783 0.15915 0.15934 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16021 Eigenvalues --- 0.16037 0.16174 0.16608 0.21456 0.21999 Eigenvalues --- 0.22061 0.22450 0.23502 0.23537 0.24535 Eigenvalues --- 0.24598 0.24748 0.24803 0.24946 0.24980 Eigenvalues --- 0.25010 0.25135 0.25248 0.26632 0.27042 Eigenvalues --- 0.27940 0.29430 0.30762 0.31345 0.31467 Eigenvalues --- 0.31845 0.32977 0.34022 0.34228 0.34364 Eigenvalues --- 0.34393 0.34414 0.34467 0.34474 0.34541 Eigenvalues --- 0.34589 0.34650 0.35105 0.35202 0.35213 Eigenvalues --- 0.35315 0.35316 0.35347 0.35395 0.35458 Eigenvalues --- 0.35533 0.35994 0.38021 0.38738 0.41052 Eigenvalues --- 0.41290 0.41437 0.41755 0.42098 0.42932 Eigenvalues --- 0.44086 0.45257 0.45456 0.45697 0.45842 Eigenvalues --- 0.46301 0.46731 0.46878 0.47209 0.49459 Eigenvalues --- 0.52740 0.66910 0.96602 0.97493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.35592390D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.85859 -2.26283 -0.64886 1.74734 -0.69424 Iteration 1 RMS(Cart)= 0.00406425 RMS(Int)= 0.00001571 Iteration 2 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59031 -0.00001 -0.00006 0.00003 -0.00002 2.59029 R2 2.91881 -0.00001 0.00001 -0.00002 -0.00002 2.91879 R3 2.29162 0.00002 0.00004 -0.00001 0.00003 2.29165 R4 2.67210 -0.00002 -0.00012 0.00003 -0.00009 2.67201 R5 2.74559 0.00000 -0.00001 0.00001 0.00000 2.74559 R6 2.29186 0.00002 0.00002 0.00000 0.00002 2.29188 R7 2.61691 0.00001 0.00014 -0.00003 0.00011 2.61702 R8 2.73489 0.00000 -0.00004 0.00003 -0.00001 2.73488 R9 2.76140 0.00002 -0.00021 0.00012 -0.00009 2.76131 R10 2.89398 -0.00001 0.00006 -0.00007 -0.00001 2.89397 R11 2.71113 0.00002 0.00006 0.00003 0.00008 2.71122 R12 2.06583 0.00000 -0.00010 -0.00001 -0.00011 2.06572 R13 2.06478 0.00000 0.00006 0.00001 0.00007 2.06485 R14 2.05945 0.00001 0.00004 -0.00001 0.00003 2.05947 R15 2.64439 0.00003 0.00008 0.00002 0.00011 2.64450 R16 2.43067 -0.00001 0.00003 -0.00002 0.00001 2.43068 R17 2.85238 -0.00001 -0.00003 0.00001 -0.00002 2.85236 R18 2.06635 0.00000 -0.00004 0.00001 -0.00003 2.06632 R19 2.06907 0.00001 0.00006 -0.00001 0.00005 2.06912 R20 2.64149 -0.00002 -0.00019 0.00002 -0.00016 2.64132 R21 2.66071 0.00000 0.00012 -0.00002 0.00010 2.66082 R22 2.64279 0.00000 0.00011 0.00001 0.00011 2.64290 R23 2.04920 0.00000 -0.00001 0.00000 -0.00001 2.04919 R24 2.77548 0.00000 -0.00004 0.00001 -0.00003 2.77546 R25 2.65174 0.00000 0.00000 0.00000 -0.00001 2.65174 R26 2.65938 -0.00002 -0.00005 0.00003 -0.00002 2.65936 R27 2.64324 -0.00001 -0.00014 0.00001 -0.00013 2.64311 R28 2.85373 0.00000 0.00001 0.00001 0.00001 2.85375 R29 2.63327 0.00000 0.00007 0.00003 0.00010 2.63337 R30 2.05417 0.00000 -0.00001 0.00000 -0.00001 2.05416 R31 2.64434 -0.00001 -0.00013 0.00000 -0.00013 2.64422 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84947 0.00000 -0.00001 0.00001 0.00000 2.84947 R34 2.63588 0.00000 0.00002 -0.00001 0.00001 2.63588 R35 2.05152 0.00000 -0.00002 0.00001 -0.00001 2.05151 R36 2.63449 -0.00001 -0.00007 0.00005 -0.00003 2.63446 R37 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R38 2.64346 0.00000 0.00001 0.00000 0.00001 2.64346 R39 2.05201 0.00000 0.00001 0.00000 0.00000 2.05201 R40 2.62632 0.00000 -0.00002 0.00001 -0.00001 2.62631 R41 2.05216 0.00000 -0.00001 0.00001 0.00000 2.05215 R42 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R43 2.06518 0.00000 0.00001 0.00000 0.00001 2.06519 R44 2.07036 0.00000 0.00001 -0.00001 -0.00001 2.07035 R45 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 R46 2.07306 0.00000 -0.00002 0.00000 -0.00002 2.07303 R47 2.06695 0.00000 -0.00003 -0.00001 -0.00004 2.06690 R48 2.06737 0.00000 0.00005 0.00001 0.00007 2.06743 A1 1.85610 0.00000 0.00000 -0.00002 -0.00002 1.85608 A2 2.22528 0.00001 0.00004 0.00001 0.00005 2.22533 A3 2.20179 0.00000 -0.00004 0.00001 -0.00003 2.20176 A4 1.95202 0.00001 0.00000 0.00001 0.00001 1.95203 A5 2.17770 -0.00001 0.00001 -0.00005 -0.00005 2.17765 A6 2.15025 0.00000 -0.00005 0.00001 -0.00004 2.15021 A7 2.18108 0.00000 -0.00001 0.00005 0.00004 2.18112 A8 1.86744 -0.00001 0.00002 -0.00002 -0.00001 1.86743 A9 2.23419 0.00001 -0.00001 -0.00003 -0.00004 2.23415 A10 1.78415 0.00000 -0.00002 0.00000 -0.00002 1.78413 A11 1.86330 0.00000 0.00007 -0.00007 0.00000 1.86330 A12 2.00388 0.00001 -0.00008 0.00007 -0.00001 2.00387 A13 1.94136 0.00001 0.00022 0.00005 0.00027 1.94163 A14 2.04728 -0.00001 -0.00013 0.00001 -0.00013 2.04715 A15 1.81967 0.00000 -0.00003 -0.00005 -0.00009 1.81959 A16 1.94893 0.00000 -0.00008 0.00002 -0.00006 1.94887 A17 2.15320 -0.00003 -0.00027 -0.00007 -0.00034 2.15286 A18 2.17534 0.00003 0.00014 0.00004 0.00019 2.17552 A19 1.92561 -0.00001 -0.00055 -0.00005 -0.00060 1.92501 A20 1.92307 0.00000 0.00048 0.00001 0.00048 1.92355 A21 1.87469 -0.00001 -0.00003 0.00000 -0.00003 1.87466 A22 1.89918 0.00001 0.00012 -0.00001 0.00011 1.89929 A23 1.92097 0.00001 0.00041 0.00008 0.00048 1.92145 A24 1.92041 0.00000 -0.00043 -0.00001 -0.00044 1.91996 A25 1.92595 -0.00001 -0.00003 0.00004 0.00001 1.92595 A26 1.92318 0.00000 -0.00001 -0.00008 -0.00008 1.92310 A27 1.77509 0.00001 -0.00003 0.00003 0.00000 1.77508 A28 1.95361 -0.00001 0.00008 -0.00002 0.00006 1.95367 A29 1.92747 0.00000 -0.00017 0.00000 -0.00017 1.92729 A30 1.96653 0.00000 0.00024 0.00001 0.00026 1.96679 A31 1.93686 -0.00001 -0.00016 0.00000 -0.00015 1.93671 A32 1.90216 0.00000 0.00003 -0.00002 0.00001 1.90217 A33 2.07295 0.00001 0.00017 0.00004 0.00021 2.07316 A34 2.09314 -0.00001 -0.00010 -0.00009 -0.00019 2.09295 A35 2.11701 0.00000 -0.00006 0.00005 -0.00002 2.11699 A36 2.11364 0.00000 0.00001 -0.00002 -0.00001 2.11362 A37 2.06950 0.00000 0.00011 -0.00001 0.00010 2.06960 A38 2.10005 0.00000 -0.00012 0.00003 -0.00009 2.09996 A39 1.97407 0.00000 -0.00008 0.00006 -0.00002 1.97405 A40 2.12438 0.00000 0.00000 -0.00002 -0.00002 2.12437 A41 2.18471 0.00000 0.00008 -0.00004 0.00004 2.18475 A42 2.10091 0.00001 0.00003 -0.00004 -0.00002 2.10090 A43 2.10656 0.00000 0.00001 0.00002 0.00002 2.10658 A44 2.07571 0.00000 -0.00003 0.00003 0.00000 2.07570 A45 2.05642 0.00000 0.00004 -0.00001 0.00003 2.05644 A46 2.10704 0.00000 -0.00020 -0.00002 -0.00022 2.10682 A47 2.11969 0.00000 0.00016 0.00003 0.00019 2.11989 A48 2.11123 0.00000 -0.00002 0.00002 0.00000 2.11122 A49 2.08710 0.00000 0.00001 -0.00001 0.00000 2.08710 A50 2.08485 0.00000 0.00001 0.00000 0.00000 2.08485 A51 2.12676 0.00000 -0.00003 0.00000 -0.00004 2.12673 A52 2.08425 0.00000 -0.00002 0.00000 -0.00002 2.08423 A53 2.07217 0.00000 0.00005 0.00000 0.00005 2.07222 A54 2.04116 0.00000 0.00007 -0.00003 0.00004 2.04121 A55 2.13438 0.00000 -0.00007 -0.00002 -0.00009 2.13429 A56 2.10743 0.00000 0.00000 0.00005 0.00005 2.10747 A57 2.10355 0.00000 0.00003 -0.00003 0.00000 2.10355 A58 2.09637 0.00000 -0.00001 0.00002 0.00000 2.09637 A59 2.08326 0.00000 -0.00002 0.00001 -0.00001 2.08325 A60 2.09682 0.00000 -0.00001 0.00001 0.00000 2.09681 A61 2.08864 0.00000 0.00002 -0.00002 0.00000 2.08864 A62 2.09773 0.00000 -0.00001 0.00001 0.00000 2.09773 A63 2.08942 0.00000 -0.00002 0.00002 0.00000 2.08942 A64 2.09697 0.00000 0.00002 -0.00001 0.00002 2.09699 A65 2.09680 0.00000 -0.00001 -0.00001 -0.00002 2.09678 A66 2.10088 0.00000 0.00002 -0.00002 0.00000 2.10088 A67 2.09460 0.00000 -0.00005 0.00003 -0.00002 2.09458 A68 2.08771 0.00000 0.00003 -0.00001 0.00002 2.08773 A69 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A70 2.07641 0.00000 0.00000 0.00002 0.00002 2.07643 A71 2.10676 0.00000 0.00000 -0.00002 -0.00002 2.10674 A72 1.93260 0.00000 -0.00003 0.00003 0.00001 1.93261 A73 1.95177 0.00000 0.00000 0.00003 0.00003 1.95180 A74 1.93229 -0.00001 0.00000 -0.00005 -0.00005 1.93224 A75 1.88488 0.00000 0.00004 0.00000 0.00004 1.88492 A76 1.89232 0.00000 -0.00008 0.00003 -0.00006 1.89227 A77 1.86749 0.00000 0.00006 -0.00004 0.00002 1.86752 A78 1.94011 0.00000 -0.00001 0.00003 0.00002 1.94013 A79 1.94409 0.00000 0.00001 -0.00002 -0.00001 1.94408 A80 1.94487 0.00000 -0.00003 0.00000 -0.00003 1.94484 A81 1.87492 0.00000 0.00014 0.00002 0.00017 1.87508 A82 1.86987 0.00000 -0.00007 -0.00002 -0.00009 1.86977 A83 1.88663 0.00000 -0.00004 -0.00001 -0.00005 1.88658 D1 0.11815 0.00001 0.00023 0.00021 0.00044 0.11859 D2 -3.10746 -0.00001 -0.00034 -0.00028 -0.00062 -3.10807 D3 -3.02860 0.00001 0.00031 0.00028 0.00060 -3.02800 D4 0.02898 0.00000 -0.00026 -0.00021 -0.00046 0.02852 D5 -0.16212 0.00000 -0.00039 -0.00015 -0.00055 -0.16266 D6 1.87793 0.00001 -0.00013 -0.00013 -0.00025 1.87768 D7 -2.39810 0.00000 -0.00016 -0.00020 -0.00036 -2.39847 D8 2.98454 -0.00001 -0.00047 -0.00022 -0.00070 2.98384 D9 -1.25860 0.00000 -0.00021 -0.00020 -0.00040 -1.25900 D10 0.74855 0.00000 -0.00024 -0.00027 -0.00051 0.74804 D11 3.08890 0.00000 -0.00013 -0.00024 -0.00037 3.08853 D12 -0.02187 0.00000 0.00003 -0.00018 -0.00015 -0.02202 D13 0.02978 0.00001 0.00043 0.00024 0.00067 0.03045 D14 -3.08099 0.00001 0.00059 0.00030 0.00089 -3.08010 D15 -1.00256 0.00001 0.00963 0.00157 0.01120 -0.99137 D16 1.09488 0.00001 0.00973 0.00153 0.01126 1.10614 D17 -3.09650 0.00001 0.00947 0.00151 0.01098 -3.08552 D18 2.04581 -0.00001 0.00900 0.00103 0.01003 2.05584 D19 -2.13993 0.00000 0.00910 0.00099 0.01009 -2.12984 D20 -0.04813 -0.00001 0.00884 0.00097 0.00981 -0.03832 D21 -0.09385 0.00000 -0.00031 0.00007 -0.00024 -0.09409 D22 -3.12538 0.00001 0.00166 0.00017 0.00183 -3.12355 D23 3.07980 0.00000 -0.00014 0.00013 -0.00001 3.07979 D24 0.04827 0.00001 0.00183 0.00023 0.00206 0.05033 D25 0.15629 0.00000 0.00042 0.00005 0.00047 0.15676 D26 -3.09703 -0.00001 -0.00161 -0.00006 -0.00166 -3.09870 D27 -1.82678 0.00000 0.00026 0.00011 0.00038 -1.82641 D28 1.20308 -0.00001 -0.00177 0.00000 -0.00176 1.20132 D29 2.36443 0.00001 0.00022 0.00014 0.00037 2.36479 D30 -0.88889 -0.00001 -0.00181 0.00003 -0.00177 -0.89067 D31 2.23161 0.00001 0.00129 0.00010 0.00139 2.23300 D32 -2.11868 0.00001 0.00141 0.00008 0.00149 -2.11719 D33 0.10368 0.00000 0.00137 0.00008 0.00144 0.10513 D34 -2.13465 0.00000 -0.00142 0.00009 -0.00133 -2.13598 D35 2.04509 0.00000 -0.00173 0.00007 -0.00166 2.04343 D36 -0.07763 0.00000 -0.00170 0.00011 -0.00158 -0.07921 D37 2.05279 0.00000 -0.00122 0.00003 -0.00119 2.05160 D38 -0.05066 0.00000 -0.00153 0.00001 -0.00152 -0.05217 D39 -2.17337 0.00000 -0.00150 0.00005 -0.00144 -2.17481 D40 -0.10236 0.00000 -0.00140 0.00001 -0.00139 -0.10375 D41 -2.20581 -0.00001 -0.00171 -0.00001 -0.00172 -2.20753 D42 1.95466 0.00000 -0.00167 0.00003 -0.00164 1.95302 D43 1.95975 -0.00001 -0.00146 -0.00031 -0.00177 1.95798 D44 -1.19551 -0.00001 -0.00148 -0.00016 -0.00165 -1.19716 D45 -1.05745 0.00000 0.00078 -0.00019 0.00058 -1.05686 D46 2.07047 0.00000 0.00076 -0.00005 0.00071 2.07118 D47 -0.05934 0.00000 -0.00072 -0.00015 -0.00087 -0.06021 D48 -0.01489 0.00000 -0.00029 0.00016 -0.00014 -0.01502 D49 3.13344 0.00000 -0.00019 -0.00015 -0.00034 3.13310 D50 0.07671 0.00000 0.00110 -0.00010 0.00100 0.07771 D51 -3.07189 0.00000 0.00099 0.00023 0.00121 -3.07068 D52 2.17108 0.00000 0.00129 -0.00010 0.00119 2.17227 D53 -0.97753 0.00000 0.00118 0.00022 0.00140 -0.97612 D54 -1.97354 0.00000 0.00138 -0.00012 0.00127 -1.97227 D55 1.16104 0.00000 0.00127 0.00021 0.00148 1.16253 D56 3.11412 0.00000 0.00001 0.00008 0.00009 3.11421 D57 -0.03103 0.00000 0.00010 0.00005 0.00016 -0.03087 D58 -0.01361 0.00000 0.00003 -0.00007 -0.00004 -0.01364 D59 3.12443 0.00000 0.00012 -0.00009 0.00003 3.12446 D60 -3.12908 0.00000 0.00004 -0.00005 -0.00001 -3.12909 D61 0.03447 0.00000 0.00002 0.00000 0.00002 0.03449 D62 -0.00151 0.00000 0.00002 0.00010 0.00012 -0.00139 D63 -3.12114 0.00000 0.00000 0.00015 0.00015 -3.12099 D64 0.01824 0.00000 -0.00006 -0.00001 -0.00007 0.01817 D65 -3.11437 0.00000 -0.00019 -0.00002 -0.00021 -3.11458 D66 -3.11973 0.00000 -0.00015 0.00001 -0.00014 -3.11987 D67 0.03084 0.00000 -0.00028 0.00000 -0.00028 0.03056 D68 3.12782 -0.00001 -0.00209 0.00015 -0.00194 3.12588 D69 -0.00950 -0.00001 -0.00217 0.00011 -0.00206 -0.01155 D70 -0.00619 -0.00001 -0.00197 -0.00020 -0.00217 -0.00836 D71 3.13968 -0.00001 -0.00205 -0.00024 -0.00229 3.13739 D72 -3.13810 0.00000 -0.00008 0.00004 -0.00004 -3.13814 D73 0.00073 0.00000 -0.00009 0.00000 -0.00009 0.00064 D74 -0.00071 0.00000 -0.00001 0.00008 0.00007 -0.00063 D75 3.13812 0.00000 -0.00002 0.00004 0.00002 3.13814 D76 3.13775 0.00000 0.00006 -0.00003 0.00003 3.13777 D77 -0.00170 0.00000 0.00001 0.00001 0.00002 -0.00169 D78 0.00037 0.00000 -0.00001 -0.00007 -0.00009 0.00028 D79 -3.13909 0.00000 -0.00007 -0.00003 -0.00010 -3.13918 D80 -0.00824 0.00000 0.00004 0.00005 0.00009 -0.00816 D81 3.12960 0.00000 -0.00003 0.00009 0.00006 3.12966 D82 3.12430 0.00000 0.00016 0.00007 0.00023 3.12453 D83 -0.02104 0.00000 0.00010 0.00011 0.00021 -0.02084 D84 1.47087 0.00000 -0.00818 -0.00135 -0.00952 1.46134 D85 -2.72202 0.00000 -0.00800 -0.00131 -0.00931 -2.73132 D86 -0.61357 0.00000 -0.00806 -0.00134 -0.00940 -0.62297 D87 -1.66142 0.00000 -0.00831 -0.00136 -0.00967 -1.67108 D88 0.42889 0.00000 -0.00813 -0.00133 -0.00945 0.41944 D89 2.53733 0.00000 -0.00819 -0.00136 -0.00955 2.52778 D90 -0.00682 0.00000 0.00002 -0.00002 0.00000 -0.00681 D91 3.13677 0.00000 -0.00011 0.00006 -0.00006 3.13671 D92 3.13852 0.00000 0.00008 -0.00006 0.00003 3.13854 D93 -0.00108 0.00000 -0.00005 0.00001 -0.00004 -0.00112 D94 0.01160 0.00000 -0.00005 -0.00006 -0.00011 0.01149 D95 3.13159 0.00000 -0.00003 -0.00011 -0.00014 3.13145 D96 -3.13198 0.00000 0.00008 -0.00013 -0.00005 -3.13202 D97 -0.01199 0.00000 0.00010 -0.00018 -0.00008 -0.01206 D98 -2.93613 0.00000 -0.00082 0.00022 -0.00060 -2.93673 D99 -0.83313 0.00000 -0.00078 0.00026 -0.00052 -0.83365 D100 1.24764 0.00000 -0.00070 0.00019 -0.00050 1.24714 D101 0.22824 0.00000 -0.00084 0.00027 -0.00057 0.22767 D102 2.33124 0.00000 -0.00080 0.00031 -0.00049 2.33075 D103 -1.87117 0.00000 -0.00072 0.00024 -0.00048 -1.87165 D104 0.00029 0.00000 0.00002 -0.00006 -0.00004 0.00025 D105 3.14093 0.00000 0.00003 -0.00004 -0.00001 3.14091 D106 -3.13856 0.00000 0.00002 -0.00001 0.00001 -3.13855 D107 0.00208 0.00000 0.00003 0.00001 0.00004 0.00211 D108 0.00047 0.00000 0.00000 0.00002 0.00002 0.00049 D109 3.14119 0.00000 0.00002 0.00003 0.00005 3.14125 D110 -3.14016 0.00000 -0.00001 0.00000 -0.00001 -3.14017 D111 0.00056 0.00000 0.00001 0.00001 0.00003 0.00059 D112 -0.00081 0.00000 -0.00002 -0.00001 -0.00003 -0.00084 D113 3.14014 0.00000 0.00004 0.00000 0.00004 3.14018 D114 -3.14153 0.00000 -0.00005 -0.00002 -0.00007 3.14159 D115 -0.00059 0.00000 0.00002 -0.00001 0.00001 -0.00058 D116 0.00039 0.00000 0.00003 0.00004 0.00007 0.00045 D117 3.13980 0.00000 0.00009 -0.00001 0.00008 3.13988 D118 -3.14056 0.00000 -0.00003 0.00003 -0.00001 -3.14057 D119 -0.00115 0.00000 0.00002 -0.00002 0.00000 -0.00115 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.020042 0.001800 NO RMS Displacement 0.004065 0.001200 NO Predicted change in Energy=-9.220610D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521014 -2.477631 -0.228481 2 7 0 2.837517 -2.098383 -0.185266 3 6 0 2.977318 -0.700441 -0.025542 4 8 0 4.033640 -0.116681 0.094119 5 6 0 0.693675 -1.173630 -0.255895 6 7 0 1.699763 -0.166861 0.006199 7 8 0 1.078136 -3.606396 -0.247666 8 6 0 3.964472 -3.015388 -0.188084 9 8 0 0.155160 -1.044653 -1.608130 10 7 0 -1.228548 -0.840443 -1.563453 11 6 0 -0.545167 -1.179454 0.644383 12 6 0 1.434387 1.237115 0.135936 13 6 0 0.872244 1.918688 -0.947162 14 6 0 -1.646341 -0.895716 -0.348191 15 6 0 -3.062517 -0.704480 -0.009107 16 6 0 0.563536 3.280126 -0.862510 17 6 0 0.856213 3.942773 0.333955 18 6 0 1.427583 3.263775 1.408384 19 6 0 1.725329 1.898045 1.344700 20 6 0 -3.490466 -0.789350 1.324586 21 6 0 -4.835291 -0.612343 1.649728 22 6 0 -5.768738 -0.348955 0.648324 23 6 0 -5.350941 -0.263543 -0.683953 24 6 0 -4.012110 -0.438704 -1.013126 25 6 0 2.355559 1.190857 2.517892 26 6 0 -0.075583 3.999850 -2.026142 27 1 0 3.884268 -3.717248 0.646120 28 1 0 3.989080 -3.580387 -1.123016 29 1 0 4.870879 -2.418412 -0.089240 30 1 0 -0.481674 -0.423145 1.431526 31 1 0 -0.677621 -2.163555 1.105768 32 1 0 0.681095 1.369930 -1.862707 33 1 0 0.638429 5.003678 0.426981 34 1 0 1.648787 3.804483 2.324789 35 1 0 -2.774776 -0.996719 2.114105 36 1 0 -5.151295 -0.681601 2.686256 37 1 0 -6.815764 -0.211449 0.901226 38 1 0 -6.074187 -0.059888 -1.468002 39 1 0 -3.682479 -0.375216 -2.044319 40 1 0 2.308714 1.812904 3.415214 41 1 0 1.855367 0.241249 2.737792 42 1 0 3.405625 0.959369 2.311878 43 1 0 -1.163916 3.862219 -2.027438 44 1 0 0.118663 5.075443 -1.985200 45 1 0 0.297983 3.623304 -2.983002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370722 0.000000 3 C 2.306602 1.413965 0.000000 4 O 3.462867 2.331503 1.212811 0.000000 5 C 1.544558 2.335854 2.343501 3.520655 0.000000 6 N 2.329525 2.249871 1.384869 2.336071 1.447235 7 O 1.212691 2.318064 3.478621 4.585840 2.462971 8 C 2.502259 1.452905 2.521878 2.913233 3.754301 9 O 2.412968 3.214021 3.253866 4.336057 1.461223 10 N 3.467366 4.473779 4.480411 5.564351 2.348545 11 C 2.591574 3.602124 3.617479 4.732626 1.531425 12 C 3.733583 3.632835 2.482103 2.930977 2.552230 13 C 4.501669 4.536478 3.484330 3.901463 3.173668 14 C 3.542446 4.645206 4.639015 5.750193 2.358269 15 C 4.919445 6.065014 6.039859 7.121208 3.793413 16 C 5.871160 5.878606 4.729881 4.949248 4.496761 17 C 6.479189 6.378928 5.117398 5.160691 5.152856 18 C 5.970913 5.768914 4.491418 4.466129 4.795728 19 C 4.654372 4.421446 3.193300 3.309285 3.614055 20 C 5.511555 6.636007 6.607797 7.653672 4.489168 21 C 6.885461 8.027920 7.990691 9.017956 5.875024 22 C 7.644640 8.821734 8.779017 9.820779 6.577270 23 C 7.234182 8.406317 8.365661 9.417925 6.127714 24 C 5.948811 7.096286 7.063706 8.127963 4.822648 25 C 4.657986 4.284676 3.229961 3.224948 4.005814 26 C 6.909302 7.004528 5.951079 6.190883 5.521814 27 H 2.808300 2.099432 3.220995 3.645696 4.178936 28 H 2.847387 2.098049 3.243794 3.671603 4.171818 29 H 3.353280 2.060630 2.557548 2.456126 4.361913 30 H 3.314709 4.054315 3.763584 4.719178 2.189078 31 H 2.590919 3.745292 4.096236 5.235371 2.171297 32 H 4.263787 4.415105 3.596422 4.156770 3.008604 33 H 7.561651 7.459900 6.181598 6.152749 6.215184 34 H 6.782365 6.523594 5.251990 5.102836 5.688038 35 H 5.112203 6.164301 6.144303 7.156070 4.204564 36 H 7.499408 8.606627 8.569046 9.560404 6.562166 37 H 8.712845 9.895798 9.848983 10.879796 7.658746 38 H 8.066534 9.231433 9.188077 10.227982 6.965170 39 H 5.898623 6.995408 6.966644 8.011132 4.794440 40 H 5.683808 5.342401 4.313089 4.210503 5.000477 41 H 4.037682 3.870757 3.127550 3.444124 3.509069 42 H 4.670991 3.988524 2.898611 2.543765 4.300908 43 H 7.116094 7.411737 6.478833 6.880932 5.652326 44 H 7.880455 7.880083 6.735949 6.827061 6.509382 45 H 6.804748 6.856695 5.883892 6.116477 5.532112 6 7 8 9 10 6 N 0.000000 7 O 3.504464 0.000000 8 C 3.644277 2.946825 0.000000 9 O 2.400495 3.043891 4.517874 0.000000 10 N 3.390063 3.834395 5.795643 1.399409 0.000000 11 C 2.544078 3.053016 4.939685 2.362719 2.335911 12 C 1.434714 4.871721 4.958840 3.143987 3.780925 13 C 2.437867 5.572991 5.872237 3.119692 3.522207 14 C 3.442853 3.844563 5.999989 2.203414 1.286261 15 C 4.792554 5.061919 7.399384 3.609160 2.407887 16 C 3.731941 6.933039 7.187121 4.407543 4.547744 17 C 4.208099 7.574793 7.638704 5.397925 5.552075 18 C 3.716109 7.075582 6.957902 5.411189 5.721141 19 C 2.460909 5.766572 5.612932 4.454672 4.968103 20 C 5.391115 5.592839 7.925876 4.685786 3.668740 21 C 6.753264 6.894423 9.305267 5.975377 4.835820 22 C 7.498266 7.635011 10.126441 6.377158 5.074134 23 C 7.085060 7.259341 9.726019 5.637497 4.254463 24 C 5.808478 6.044072 8.422936 4.252922 2.865741 25 C 2.929517 5.682759 5.253894 5.182984 5.799084 26 C 4.964246 7.896139 8.301449 5.067049 4.997183 27 H 4.217441 2.947121 1.093131 5.111815 6.268900 28 H 4.262424 3.039820 1.092670 4.622145 5.909731 29 H 3.890317 3.977600 1.089827 5.141229 6.470417 30 H 2.618379 3.922471 5.395468 3.167228 3.114780 31 H 3.293599 2.645044 4.893741 3.051345 3.029668 32 H 2.625303 5.246886 5.728519 2.484276 2.936330 33 H 5.295088 8.647651 8.703234 6.399808 6.449898 34 H 4.598917 7.865386 7.628077 6.419727 6.706178 35 H 5.015321 5.218554 7.402200 4.737284 3.992453 36 H 7.374596 7.481185 9.838983 6.836082 5.785603 37 H 8.562550 8.669444 11.192057 7.455526 6.138994 38 H 7.913218 8.076055 10.542668 6.308261 4.909032 39 H 5.763381 6.027598 8.300119 3.919934 2.543510 40 H 3.988944 6.655811 6.248015 6.167447 6.658798 41 H 2.766291 4.931675 4.859501 4.840587 5.401971 42 H 3.081317 5.728410 4.728722 5.472485 6.303417 43 H 5.345074 7.998412 8.774113 5.098350 4.725938 44 H 5.826430 8.905837 9.136816 6.131810 6.081986 45 H 5.026496 7.769123 8.082508 4.868316 4.926505 11 12 13 14 15 11 C 0.000000 12 C 3.164958 0.000000 13 C 3.760392 1.397729 0.000000 14 C 1.509402 3.778125 3.823990 0.000000 15 C 2.643804 4.900303 4.821130 1.468708 0.000000 16 C 4.836094 2.434988 1.398564 4.752445 5.454690 17 C 5.319534 2.773821 2.395504 5.489907 6.088604 18 C 4.921151 2.393015 2.768801 5.462227 6.157705 19 C 3.888006 1.408043 2.445569 4.694585 5.615104 20 C 3.047892 5.456522 5.614939 2.492046 1.403239 21 C 4.442690 6.709763 6.762093 3.773775 2.429599 22 C 5.289182 7.393454 7.196556 4.276230 2.807534 23 C 5.069402 6.997490 6.599957 3.773120 2.426258 24 C 3.913533 5.813178 5.423888 2.499572 1.407273 25 C 4.188391 2.554293 3.838822 5.346346 6.271648 26 C 5.846144 3.819331 2.528598 5.408268 5.926291 27 H 5.104928 5.550488 6.585940 6.287872 7.600257 28 H 5.426561 5.596404 6.323402 6.290134 7.696534 29 H 5.604174 5.022256 5.961169 6.697747 8.116818 30 H 1.093448 2.847158 3.602142 2.178798 2.969060 31 H 1.094931 4.118945 4.825071 2.158664 3.009912 32 H 3.780023 2.140014 1.084387 3.583834 4.664079 33 H 6.299150 3.860732 3.385278 6.373689 6.816909 34 H 5.698845 3.380596 3.855503 6.332027 6.926342 35 H 2.676684 5.159480 5.583163 2.710437 2.162459 36 H 5.062956 7.318252 7.499750 4.640949 3.410058 37 H 6.350070 8.411242 8.188985 5.362107 3.893411 38 H 6.023759 7.786753 7.241474 4.643103 3.407937 39 H 4.209352 5.790979 5.216440 2.700672 2.152871 40 H 4.977584 3.442331 4.594013 6.094447 6.849329 41 H 3.487595 2.817557 4.166439 4.803950 5.711868 42 H 4.792062 2.949177 4.237883 6.003304 7.070518 43 H 5.739333 4.280483 3.015006 5.068585 5.341638 44 H 6.817559 4.578548 3.407420 6.438150 6.887115 45 H 6.077443 4.088164 2.716641 5.580696 6.234319 16 17 18 19 20 16 C 0.000000 17 C 1.398674 0.000000 18 C 2.429774 1.393521 0.000000 19 C 2.851611 2.440877 1.399260 0.000000 20 C 6.146459 6.501382 6.373543 5.867453 0.000000 21 C 7.114070 7.407669 7.369269 7.031132 1.394849 22 C 7.453223 7.899857 8.088049 7.854615 2.416982 23 C 6.897138 7.566901 7.922640 7.672123 2.787843 24 C 5.898213 6.686744 7.011585 6.628570 2.420735 25 C 4.359301 3.819773 2.527674 1.507874 6.286589 26 C 1.510137 2.538022 3.820639 4.361587 6.769434 27 H 7.890910 8.242724 7.439827 6.056447 7.963643 28 H 7.672604 8.278621 7.733809 6.420857 8.350104 29 H 7.185018 7.534010 6.810757 5.530142 8.635093 30 H 4.479875 4.696365 4.152009 3.204110 3.032882 31 H 5.920156 6.343153 5.829183 4.725235 3.138218 32 H 2.159413 3.387553 3.852782 3.414203 5.676552 33 H 2.153840 1.087015 2.147831 3.415921 7.170261 34 H 3.407579 2.147258 1.086782 2.144981 6.965317 35 H 6.188374 6.383699 6.025751 5.405792 1.085613 36 H 7.806940 7.937777 7.776926 7.466076 2.150374 37 H 8.352001 8.742917 8.960310 8.808910 3.401589 38 H 7.455313 8.203584 8.694647 8.519228 3.873794 39 H 5.725979 6.700816 7.160736 6.774772 3.399690 40 H 4.847402 4.017494 2.628457 2.152816 6.691258 41 H 4.885261 4.525265 3.329563 2.168545 5.624697 42 H 4.851816 4.394585 3.168476 2.154052 7.182537 43 H 2.163326 3.108631 4.344982 4.855618 6.187568 44 H 2.163679 2.684287 4.063474 4.874984 7.640438 45 H 2.164434 3.378740 4.548574 4.872662 7.237346 21 22 23 24 25 21 C 0.000000 22 C 1.394097 0.000000 23 C 2.415290 1.398861 0.000000 24 C 2.792591 2.419548 1.389785 0.000000 25 C 7.464151 8.477647 8.470963 7.461284 0.000000 26 C 7.578863 7.647018 6.914289 6.018572 5.869338 27 H 9.310122 10.223792 9.949184 8.709463 5.470830 28 H 9.714263 10.430475 9.921200 8.596586 6.220079 29 H 10.024750 10.864073 10.463399 9.147693 5.113785 30 H 4.363185 5.345274 5.311354 4.294245 3.440216 31 H 4.470835 5.424159 5.352855 4.310874 4.737758 32 H 6.833529 7.131632 6.359492 5.100894 4.693138 33 H 7.937028 8.351734 8.052971 7.302119 4.675259 34 H 7.874473 8.664944 8.636988 7.822536 2.714380 35 H 2.146884 3.395868 3.873409 3.409098 5.591857 36 H 1.085838 2.155239 3.401902 3.878423 7.738688 37 H 2.154819 1.085878 2.158984 3.402478 9.417708 38 H 3.400046 2.157706 1.085953 2.145361 9.408099 39 H 3.877007 3.406389 2.155651 1.084457 7.728146 40 H 7.748262 8.807641 8.932251 8.039449 1.092851 41 H 6.832086 7.927243 7.993373 6.997071 1.095584 42 H 8.415546 9.415309 9.335307 8.248215 1.094837 43 H 6.857277 6.789556 6.029763 5.257279 6.338998 44 H 8.372889 8.427397 7.753359 6.958019 6.353861 45 H 8.108847 8.109900 7.232119 6.241572 6.356906 26 27 28 29 30 26 C 0.000000 27 H 9.076067 0.000000 28 H 8.648532 1.777515 0.000000 29 H 8.331455 1.789170 1.787861 0.000000 30 H 5.628788 5.525345 6.039992 5.911315 0.000000 31 H 6.939659 4.841082 5.362182 5.681448 1.781443 32 H 2.741487 6.514131 5.999628 5.920389 3.926718 33 H 2.745049 9.307956 9.344278 8.559646 5.631531 34 H 4.684252 8.024447 8.479425 7.411736 4.817637 35 H 7.028015 7.341603 7.931207 8.082820 2.460329 36 H 8.359756 9.747754 10.317944 10.543427 4.842159 37 H 8.469626 11.262610 11.497475 11.934375 6.359774 38 H 7.264726 10.817422 10.666877 11.280872 6.309946 39 H 5.670205 8.698466 8.365090 9.008713 4.725351 40 H 6.330557 6.382228 7.246154 6.062172 4.089156 41 H 6.367944 4.915408 5.836392 4.915203 2.758534 42 H 6.338907 4.987444 5.722614 4.395651 4.218703 43 H 1.097002 9.491069 9.097457 8.923098 5.549255 44 H 1.093759 9.920435 9.520865 9.073923 6.501452 45 H 1.094038 8.939557 8.305234 8.110953 6.039012 31 32 33 34 35 31 H 0.000000 32 H 4.810766 0.000000 33 H 7.318604 4.295185 0.000000 34 H 6.520404 4.939494 2.461822 0.000000 35 H 2.603134 5.775734 7.106414 6.531757 0.000000 36 H 4.970703 7.675846 8.423041 8.154553 2.464649 37 H 6.444327 8.145119 9.109745 9.476437 4.291539 38 H 6.338188 6.916213 8.619158 9.432018 4.959361 39 H 4.706418 4.703115 7.328715 8.061103 4.301474 40 H 5.483061 5.540922 4.679789 2.364512 5.952204 41 H 3.855205 4.880309 5.431529 3.593033 4.833195 42 H 5.280175 5.001878 5.250395 3.343848 6.485580 43 H 6.809069 3.105271 3.252007 5.182327 6.584568 44 H 7.911462 3.749955 2.468588 4.746854 7.877020 45 H 7.152453 2.545493 3.694498 5.479976 7.534386 36 37 38 39 40 36 H 0.000000 37 H 2.485524 0.000000 38 H 4.300711 2.487197 0.000000 39 H 4.962824 4.303548 2.480290 0.000000 40 H 7.899725 9.678545 9.880596 8.395758 0.000000 41 H 7.067363 8.875044 8.980936 7.342775 1.770459 42 H 8.720884 10.384485 10.256374 8.426077 1.774566 43 H 7.665794 7.557462 6.309252 4.929432 6.773574 44 H 9.096071 9.185257 8.061669 6.645438 6.678694 45 H 8.964782 8.966490 7.514365 5.719560 6.946780 41 42 43 44 45 41 H 0.000000 42 H 1.760795 0.000000 43 H 6.703350 6.938076 0.000000 44 H 6.977981 6.797872 1.765985 0.000000 45 H 6.825776 6.692514 1.762762 1.771008 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 1.489158 -2.498001 -0.229823 2 7 0 2.810515 -2.133872 -0.212384 3 6 0 2.969173 -0.736015 -0.070538 4 8 0 4.034039 -0.163491 0.025313 5 6 0 0.676694 -1.184702 -0.258204 6 7 0 1.698604 -0.187074 -0.023834 7 8 0 1.032933 -3.621602 -0.229192 8 6 0 3.926534 -3.064093 -0.223440 9 8 0 0.117481 -1.064175 -1.602796 10 7 0 -1.262834 -0.843166 -1.537754 11 6 0 -0.547112 -1.166053 0.662238 12 6 0 1.451742 1.221272 0.094595 13 6 0 0.879769 1.897546 -0.986676 14 6 0 -1.661137 -0.880208 -0.315276 15 6 0 -3.069208 -0.668570 0.044791 16 6 0 0.588346 3.263379 -0.912141 17 6 0 0.908403 3.935571 0.271924 18 6 0 1.489488 3.261667 1.344348 19 6 0 1.770247 1.891902 1.291004 20 6 0 -3.476056 -0.733789 1.386171 21 6 0 -4.813186 -0.537373 1.731290 22 6 0 -5.759901 -0.273951 0.742428 23 6 0 -5.363173 -0.208055 -0.597377 24 6 0 -4.032081 -0.402599 -0.946448 25 6 0 2.411481 1.190198 2.461523 26 6 0 -0.061471 3.977827 -2.073095 27 1 0 3.851950 -3.755791 0.619725 28 1 0 3.929147 -3.639536 -1.152304 29 1 0 4.841326 -2.476814 -0.146095 30 1 0 -0.461856 -0.401982 1.439770 31 1 0 -0.683368 -2.143416 1.136654 32 1 0 0.667177 1.341102 -1.892805 33 1 0 0.704530 4.999927 0.356689 34 1 0 1.732049 3.809717 2.250936 35 1 0 -2.749899 -0.940945 2.166130 36 1 0 -5.112832 -0.591554 2.773557 37 1 0 -6.800943 -0.121337 1.010886 38 1 0 -6.096839 -0.004463 -1.371702 39 1 0 -3.718790 -0.354289 -1.983540 40 1 0 2.386679 1.822532 3.352512 41 1 0 1.903980 0.249023 2.700135 42 1 0 3.455244 0.944090 2.240940 43 1 0 -1.151204 3.853049 -2.055046 44 1 0 0.145913 5.051435 -2.047312 45 1 0 0.291857 3.586455 -3.031690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692221 0.1625287 0.1223483 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 2319.0612836044 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) = -1163.53066836 A.U. after 9 cycles Convg = 0.6122D-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 -0.000010753 -0.000010407 -0.000002599 2 7 0.000007930 0.000007413 -0.000024022 3 6 -0.000010277 0.000021275 -0.000002714 4 8 -0.000001017 -0.000006399 0.000003064 5 6 -0.000009343 -0.000016707 0.000028592 6 7 0.000009003 -0.000012222 0.000007622 7 8 0.000008694 0.000011622 0.000001362 8 6 0.000008497 -0.000007759 0.000006740 9 8 0.000024014 -0.000003146 -0.000032810 10 7 -0.000017655 -0.000004476 0.000021585 11 6 0.000002470 0.000002376 -0.000016460 12 6 -0.000000394 0.000023287 0.000004980 13 6 -0.000000725 0.000002551 -0.000005885 14 6 0.000008821 0.000010318 -0.000006874 15 6 -0.000007796 0.000001196 0.000001456 16 6 -0.000002002 0.000000411 0.000001951 17 6 0.000002356 -0.000005425 0.000000582 18 6 0.000000015 0.000002362 -0.000001927 19 6 -0.000002229 -0.000005161 -0.000000230 20 6 -0.000006075 -0.000004383 -0.000001344 21 6 0.000004609 -0.000001599 0.000000551 22 6 0.000000665 -0.000001707 -0.000005615 23 6 -0.000005021 -0.000001809 0.000008840 24 6 0.000006946 -0.000001617 0.000003848 25 6 -0.000002839 0.000001204 -0.000003116 26 6 -0.000001979 0.000001395 0.000003231 27 1 0.000000977 -0.000000023 -0.000001893 28 1 -0.000002225 0.000000363 0.000000531 29 1 0.000001064 0.000004791 -0.000002202 30 1 -0.000003138 0.000001676 0.000001702 31 1 0.000001880 -0.000002190 0.000000987 32 1 -0.000000421 -0.000003495 0.000003439 33 1 -0.000001889 0.000001291 0.000001068 34 1 -0.000002695 0.000001383 0.000000343 35 1 0.000000471 -0.000001708 0.000000857 36 1 -0.000000140 -0.000002172 0.000001082 37 1 0.000000226 -0.000002725 0.000002498 38 1 0.000000821 -0.000001227 0.000000044 39 1 0.000000319 -0.000000875 0.000000718 40 1 -0.000000743 -0.000000266 0.000001804 41 1 0.000002228 -0.000000050 0.000001490 42 1 0.000000673 0.000001758 -0.000003965 43 1 -0.000000900 -0.000001885 -0.000000240 44 1 -0.000002262 0.000000792 0.000000942 45 1 -0.000000163 0.000001970 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032810 RMS 0.000007522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021223 RMS 0.000003668 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -6.98D-07 DEPred=-9.22D-08 R= 7.57D+00 Trust test= 7.57D+00 RLast= 3.60D-02 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00020 0.00195 0.00417 0.00649 0.00739 Eigenvalues --- 0.00861 0.01104 0.01188 0.01387 0.01417 Eigenvalues --- 0.01493 0.01629 0.01677 0.01762 0.01842 Eigenvalues --- 0.01947 0.02029 0.02088 0.02103 0.02105 Eigenvalues --- 0.02120 0.02123 0.02133 0.02136 0.02140 Eigenvalues --- 0.02146 0.02154 0.02169 0.02184 0.02591 Eigenvalues --- 0.02963 0.04613 0.04757 0.05542 0.05671 Eigenvalues --- 0.06166 0.07054 0.07113 0.07131 0.07217 Eigenvalues --- 0.07570 0.07815 0.07849 0.09446 0.12527 Eigenvalues --- 0.13456 0.15778 0.15914 0.15981 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16007 0.16022 Eigenvalues --- 0.16043 0.16193 0.16522 0.21456 0.22000 Eigenvalues --- 0.22062 0.22440 0.23499 0.23543 0.24490 Eigenvalues --- 0.24645 0.24754 0.24833 0.24943 0.24980 Eigenvalues --- 0.25016 0.25083 0.25351 0.26519 0.27100 Eigenvalues --- 0.27896 0.29091 0.31004 0.31342 0.31432 Eigenvalues --- 0.31860 0.33353 0.34022 0.34234 0.34358 Eigenvalues --- 0.34392 0.34401 0.34466 0.34494 0.34544 Eigenvalues --- 0.34601 0.34694 0.35107 0.35203 0.35215 Eigenvalues --- 0.35315 0.35316 0.35351 0.35391 0.35458 Eigenvalues --- 0.35561 0.36004 0.38025 0.38777 0.40679 Eigenvalues --- 0.41269 0.41384 0.41797 0.42133 0.42874 Eigenvalues --- 0.44353 0.45254 0.45497 0.45703 0.45861 Eigenvalues --- 0.46345 0.46753 0.46822 0.47041 0.49239 Eigenvalues --- 0.51669 0.66886 0.96412 0.97702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.76769812D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27222 -0.24466 -0.44424 0.57433 -0.15765 Iteration 1 RMS(Cart)= 0.00112430 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59029 0.00001 -0.00001 0.00001 0.00001 2.59030 R2 2.91879 0.00000 -0.00001 0.00000 -0.00001 2.91878 R3 2.29165 -0.00001 0.00000 -0.00001 -0.00001 2.29165 R4 2.67201 0.00001 -0.00003 0.00003 0.00000 2.67200 R5 2.74559 0.00001 0.00002 0.00000 0.00003 2.74562 R6 2.29188 0.00000 0.00001 -0.00001 0.00000 2.29188 R7 2.61702 -0.00001 0.00003 -0.00003 0.00000 2.61702 R8 2.73488 0.00001 0.00002 0.00001 0.00003 2.73491 R9 2.76131 0.00002 0.00003 0.00002 0.00004 2.76135 R10 2.89397 0.00000 -0.00004 0.00001 -0.00003 2.89395 R11 2.71122 0.00001 0.00006 0.00001 0.00006 2.71128 R12 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R13 2.06485 0.00000 -0.00001 0.00001 -0.00001 2.06484 R14 2.05947 0.00000 0.00001 -0.00001 0.00001 2.05948 R15 2.64450 0.00002 0.00007 0.00003 0.00010 2.64460 R16 2.43068 -0.00001 -0.00001 0.00000 -0.00001 2.43067 R17 2.85236 -0.00001 -0.00002 -0.00002 -0.00004 2.85232 R18 2.06632 0.00000 0.00000 -0.00001 0.00000 2.06631 R19 2.06912 0.00000 0.00002 0.00000 0.00002 2.06914 R20 2.64132 0.00000 -0.00003 0.00000 -0.00003 2.64130 R21 2.66082 -0.00001 0.00000 -0.00001 -0.00001 2.66081 R22 2.64290 0.00000 0.00001 0.00000 0.00001 2.64291 R23 2.04919 0.00000 -0.00001 0.00000 -0.00001 2.04919 R24 2.77546 0.00001 0.00000 0.00003 0.00003 2.77548 R25 2.65174 0.00000 -0.00001 0.00001 0.00000 2.65174 R26 2.65936 -0.00001 -0.00002 0.00000 -0.00002 2.65934 R27 2.64311 0.00000 -0.00002 0.00001 -0.00002 2.64309 R28 2.85375 0.00000 0.00000 -0.00001 0.00000 2.85374 R29 2.63337 0.00000 0.00000 0.00000 0.00000 2.63337 R30 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R31 2.64422 0.00000 -0.00002 0.00001 -0.00001 2.64421 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84947 0.00000 -0.00001 -0.00001 -0.00001 2.84946 R34 2.63588 0.00000 -0.00001 0.00000 0.00000 2.63588 R35 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 R36 2.63446 0.00000 -0.00001 0.00000 0.00000 2.63446 R37 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R38 2.64346 -0.00001 -0.00001 0.00000 -0.00001 2.64345 R39 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R40 2.62631 0.00000 0.00000 0.00001 0.00001 2.62632 R41 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R42 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R43 2.06519 0.00000 0.00001 0.00000 0.00001 2.06519 R44 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 R45 2.06894 0.00000 0.00000 0.00000 0.00001 2.06895 R46 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 R47 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R48 2.06743 0.00000 0.00000 0.00001 0.00001 2.06744 A1 1.85608 0.00000 -0.00002 0.00000 -0.00001 1.85607 A2 2.22533 0.00000 0.00001 -0.00001 0.00000 2.22532 A3 2.20176 0.00000 0.00001 0.00001 0.00002 2.20178 A4 1.95203 0.00000 0.00000 -0.00002 -0.00001 1.95201 A5 2.17765 0.00000 -0.00005 0.00000 -0.00005 2.17760 A6 2.15021 0.00001 -0.00001 0.00001 0.00000 2.15021 A7 2.18112 -0.00001 -0.00002 -0.00001 -0.00003 2.18110 A8 1.86743 0.00000 0.00000 0.00000 0.00000 1.86744 A9 2.23415 0.00001 0.00001 0.00000 0.00002 2.23417 A10 1.78413 0.00000 -0.00001 -0.00001 -0.00002 1.78412 A11 1.86330 0.00000 0.00001 -0.00003 -0.00002 1.86328 A12 2.00387 0.00000 0.00003 0.00003 0.00006 2.00394 A13 1.94163 0.00000 0.00009 -0.00005 0.00004 1.94167 A14 2.04715 0.00000 -0.00007 0.00001 -0.00006 2.04710 A15 1.81959 0.00000 -0.00004 0.00003 -0.00001 1.81958 A16 1.94887 0.00000 -0.00003 0.00001 -0.00002 1.94885 A17 2.15286 0.00000 -0.00013 0.00002 -0.00011 2.15275 A18 2.17552 0.00000 0.00008 -0.00002 0.00005 2.17557 A19 1.92501 0.00000 -0.00001 -0.00001 -0.00003 1.92498 A20 1.92355 0.00000 -0.00003 0.00002 -0.00001 1.92354 A21 1.87466 0.00000 -0.00002 0.00000 -0.00002 1.87464 A22 1.89929 0.00000 0.00003 -0.00002 0.00001 1.89930 A23 1.92145 0.00000 0.00004 0.00001 0.00005 1.92150 A24 1.91996 0.00000 0.00000 0.00000 0.00000 1.91997 A25 1.92595 -0.00002 -0.00001 -0.00008 -0.00009 1.92587 A26 1.92310 0.00001 -0.00004 0.00007 0.00003 1.92313 A27 1.77508 0.00001 0.00001 0.00001 0.00002 1.77510 A28 1.95367 0.00000 0.00000 0.00003 0.00004 1.95371 A29 1.92729 0.00000 -0.00004 -0.00001 -0.00005 1.92725 A30 1.96679 -0.00001 0.00004 -0.00004 0.00001 1.96679 A31 1.93671 0.00000 0.00000 0.00000 -0.00001 1.93670 A32 1.90217 0.00000 -0.00001 0.00001 -0.00001 1.90217 A33 2.07316 -0.00001 0.00004 -0.00003 0.00002 2.07318 A34 2.09295 0.00000 -0.00005 0.00001 -0.00004 2.09291 A35 2.11699 0.00000 0.00001 0.00001 0.00002 2.11701 A36 2.11362 0.00000 -0.00001 -0.00001 -0.00002 2.11360 A37 2.06960 0.00000 0.00001 -0.00003 -0.00001 2.06959 A38 2.09996 0.00001 0.00000 0.00003 0.00003 2.09999 A39 1.97405 0.00000 0.00001 -0.00004 -0.00003 1.97401 A40 2.12437 0.00000 -0.00001 0.00004 0.00003 2.12439 A41 2.18475 0.00000 0.00000 0.00000 0.00000 2.18476 A42 2.10090 0.00000 0.00000 0.00001 0.00001 2.10091 A43 2.10658 0.00000 0.00000 0.00000 0.00000 2.10658 A44 2.07570 0.00000 0.00000 -0.00001 -0.00001 2.07569 A45 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 A46 2.10682 0.00000 -0.00001 0.00000 -0.00001 2.10681 A47 2.11989 0.00000 0.00001 0.00001 0.00001 2.11990 A48 2.11122 0.00000 0.00001 0.00000 0.00001 2.11124 A49 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A50 2.08485 0.00000 -0.00001 0.00000 -0.00001 2.08484 A51 2.12673 0.00000 -0.00001 0.00000 -0.00002 2.12671 A52 2.08423 0.00000 -0.00001 0.00000 -0.00001 2.08422 A53 2.07222 0.00000 0.00002 0.00000 0.00003 2.07225 A54 2.04121 0.00000 0.00001 -0.00001 0.00000 2.04120 A55 2.13429 0.00000 -0.00002 0.00000 -0.00002 2.13427 A56 2.10747 0.00000 0.00001 0.00001 0.00002 2.10750 A57 2.10355 0.00000 0.00000 0.00001 0.00001 2.10356 A58 2.09637 0.00000 0.00000 0.00000 0.00000 2.09638 A59 2.08325 0.00000 -0.00001 0.00000 -0.00001 2.08324 A60 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A61 2.08864 0.00000 0.00000 0.00001 0.00001 2.08865 A62 2.09773 0.00000 0.00000 -0.00001 -0.00001 2.09772 A63 2.08942 0.00000 0.00000 0.00000 -0.00001 2.08941 A64 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A65 2.09678 0.00000 0.00000 0.00001 0.00001 2.09680 A66 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A67 2.09458 0.00000 0.00000 0.00000 0.00000 2.09459 A68 2.08773 0.00000 0.00000 -0.00001 -0.00001 2.08772 A69 2.10001 0.00000 0.00000 0.00000 0.00000 2.10002 A70 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A71 2.10674 0.00000 -0.00001 0.00001 0.00000 2.10674 A72 1.93261 0.00000 0.00002 0.00000 0.00002 1.93263 A73 1.95180 0.00000 0.00003 0.00000 0.00004 1.95184 A74 1.93224 -0.00001 -0.00005 -0.00001 -0.00006 1.93218 A75 1.88492 0.00000 0.00001 0.00000 0.00001 1.88493 A76 1.89227 0.00000 -0.00002 0.00002 0.00000 1.89227 A77 1.86752 0.00000 0.00001 -0.00001 0.00000 1.86752 A78 1.94013 0.00000 0.00000 0.00001 0.00000 1.94013 A79 1.94408 0.00000 0.00000 0.00000 0.00000 1.94408 A80 1.94484 0.00000 0.00000 -0.00001 -0.00001 1.94484 A81 1.87508 0.00000 0.00001 0.00001 0.00002 1.87510 A82 1.86977 0.00000 0.00000 -0.00001 0.00000 1.86977 A83 1.88658 0.00000 -0.00001 -0.00001 -0.00001 1.88657 D1 0.11859 0.00000 0.00025 0.00008 0.00033 0.11892 D2 -3.10807 0.00000 -0.00040 -0.00007 -0.00048 -3.10855 D3 -3.02800 0.00000 0.00031 0.00006 0.00037 -3.02764 D4 0.02852 0.00000 -0.00034 -0.00010 -0.00044 0.02808 D5 -0.16266 0.00000 -0.00027 -0.00005 -0.00032 -0.16299 D6 1.87768 0.00000 -0.00017 -0.00012 -0.00029 1.87738 D7 -2.39847 0.00000 -0.00019 -0.00009 -0.00028 -2.39875 D8 2.98384 0.00000 -0.00033 -0.00003 -0.00036 2.98348 D9 -1.25900 0.00000 -0.00023 -0.00010 -0.00033 -1.25934 D10 0.74804 0.00000 -0.00025 -0.00007 -0.00032 0.74772 D11 3.08853 0.00000 -0.00018 -0.00010 -0.00028 3.08825 D12 -0.02202 0.00000 -0.00013 -0.00007 -0.00020 -0.02221 D13 0.03045 0.00000 0.00047 0.00005 0.00051 0.03096 D14 -3.08010 0.00000 0.00052 0.00008 0.00060 -3.07950 D15 -0.99137 0.00000 0.00023 0.00041 0.00064 -0.99072 D16 1.10614 0.00000 0.00024 0.00039 0.00062 1.10676 D17 -3.08552 0.00000 0.00021 0.00040 0.00061 -3.08492 D18 2.05584 0.00000 -0.00049 0.00024 -0.00025 2.05558 D19 -2.12984 0.00000 -0.00049 0.00022 -0.00027 -2.13012 D20 -0.03832 0.00000 -0.00052 0.00023 -0.00029 -0.03861 D21 -0.09409 0.00000 -0.00006 0.00003 -0.00003 -0.09412 D22 -3.12355 0.00000 0.00067 0.00002 0.00069 -3.12286 D23 3.07979 0.00000 -0.00001 0.00007 0.00006 3.07985 D24 0.05033 0.00000 0.00073 0.00005 0.00078 0.05111 D25 0.15676 0.00000 0.00020 0.00001 0.00022 0.15698 D26 -3.09870 0.00000 -0.00056 0.00003 -0.00053 -3.09923 D27 -1.82641 0.00000 0.00016 0.00007 0.00023 -1.82618 D28 1.20132 0.00000 -0.00061 0.00009 -0.00052 1.20080 D29 2.36479 0.00000 0.00019 0.00006 0.00025 2.36504 D30 -0.89067 0.00000 -0.00058 0.00008 -0.00050 -0.89116 D31 2.23300 0.00000 0.00057 0.00006 0.00064 2.23364 D32 -2.11719 0.00000 0.00061 0.00002 0.00063 -2.11657 D33 0.10513 0.00000 0.00055 0.00002 0.00058 0.10570 D34 -2.13598 0.00000 -0.00056 -0.00006 -0.00062 -2.13660 D35 2.04343 0.00000 -0.00062 -0.00004 -0.00066 2.04277 D36 -0.07921 0.00000 -0.00058 -0.00006 -0.00064 -0.07985 D37 2.05160 0.00000 -0.00052 -0.00009 -0.00061 2.05100 D38 -0.05217 0.00000 -0.00057 -0.00007 -0.00064 -0.05282 D39 -2.17481 0.00000 -0.00053 -0.00010 -0.00063 -2.17544 D40 -0.10375 0.00000 -0.00056 -0.00006 -0.00062 -0.10437 D41 -2.20753 0.00000 -0.00061 -0.00004 -0.00065 -2.20818 D42 1.95302 0.00000 -0.00057 -0.00007 -0.00064 1.95238 D43 1.95798 0.00000 -0.00068 -0.00007 -0.00075 1.95723 D44 -1.19716 0.00000 -0.00060 -0.00007 -0.00067 -1.19783 D45 -1.05686 0.00000 0.00017 -0.00009 0.00008 -1.05679 D46 2.07118 0.00000 0.00024 -0.00008 0.00015 2.07134 D47 -0.06021 0.00000 -0.00030 0.00003 -0.00027 -0.06049 D48 -0.01502 0.00000 -0.00010 -0.00007 -0.00017 -0.01519 D49 3.13310 0.00000 -0.00012 0.00006 -0.00005 3.13305 D50 0.07771 0.00000 0.00043 0.00008 0.00051 0.07822 D51 -3.07068 0.00000 0.00045 -0.00006 0.00039 -3.07029 D52 2.17227 0.00000 0.00046 0.00011 0.00057 2.17283 D53 -0.97612 0.00000 0.00047 -0.00003 0.00044 -0.97568 D54 -1.97227 0.00000 0.00047 0.00009 0.00056 -1.97171 D55 1.16253 0.00000 0.00049 -0.00005 0.00044 1.16296 D56 3.11421 0.00000 0.00006 0.00000 0.00006 3.11427 D57 -0.03087 0.00000 0.00010 -0.00001 0.00010 -0.03078 D58 -0.01364 0.00000 -0.00001 -0.00001 -0.00002 -0.01367 D59 3.12446 0.00000 0.00003 -0.00001 0.00002 3.12448 D60 -3.12909 0.00000 -0.00002 0.00001 -0.00002 -3.12911 D61 0.03449 0.00000 0.00006 0.00006 0.00012 0.03461 D62 -0.00139 0.00000 0.00005 0.00001 0.00006 -0.00133 D63 -3.12099 0.00000 0.00013 0.00007 0.00020 -3.12079 D64 0.01817 0.00000 -0.00003 -0.00001 -0.00003 0.01814 D65 -3.11458 0.00000 -0.00003 -0.00004 -0.00007 -3.11465 D66 -3.11987 0.00000 -0.00007 0.00000 -0.00007 -3.11995 D67 0.03056 0.00000 -0.00007 -0.00004 -0.00011 0.03045 D68 3.12588 0.00000 -0.00085 -0.00020 -0.00105 3.12483 D69 -0.01155 0.00000 -0.00089 -0.00018 -0.00106 -0.01262 D70 -0.00836 0.00000 -0.00087 -0.00005 -0.00092 -0.00927 D71 3.13739 0.00000 -0.00090 -0.00003 -0.00093 3.13646 D72 -3.13814 0.00000 -0.00002 -0.00002 -0.00004 -3.13818 D73 0.00064 0.00000 -0.00003 0.00000 -0.00003 0.00060 D74 -0.00063 0.00000 0.00002 -0.00004 -0.00002 -0.00065 D75 3.13814 0.00000 0.00000 -0.00002 -0.00002 3.13812 D76 3.13777 0.00000 0.00002 0.00002 0.00003 3.13781 D77 -0.00169 0.00000 0.00001 -0.00001 -0.00001 -0.00169 D78 0.00028 0.00000 -0.00002 0.00004 0.00002 0.00030 D79 -3.13918 0.00000 -0.00003 0.00001 -0.00002 -3.13920 D80 -0.00816 0.00000 0.00003 0.00002 0.00005 -0.00811 D81 3.12966 0.00000 0.00000 0.00001 0.00001 3.12968 D82 3.12453 0.00000 0.00003 0.00005 0.00008 3.12461 D83 -0.02084 0.00000 0.00001 0.00004 0.00005 -0.02079 D84 1.46134 0.00000 -0.00018 -0.00056 -0.00074 1.46060 D85 -2.73132 0.00000 -0.00018 -0.00053 -0.00071 -2.73203 D86 -0.62297 0.00000 -0.00019 -0.00055 -0.00073 -0.62370 D87 -1.67108 0.00000 -0.00019 -0.00059 -0.00078 -1.67186 D88 0.41944 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0.00000 0.00001 0.00001 -3.13854 D107 0.00211 0.00000 0.00001 0.00000 0.00001 0.00212 D108 0.00049 0.00000 0.00001 -0.00001 0.00000 0.00049 D109 3.14125 0.00000 0.00002 -0.00001 0.00002 3.14126 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D111 0.00059 0.00000 0.00001 0.00001 0.00002 0.00061 D112 -0.00084 0.00000 -0.00001 0.00001 -0.00001 -0.00085 D113 3.14018 0.00000 0.00002 0.00001 0.00003 3.14021 D114 3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D115 -0.00058 0.00000 0.00001 0.00001 0.00002 -0.00056 D116 0.00045 0.00000 0.00002 -0.00002 0.00000 0.00045 D117 3.13988 0.00000 0.00003 0.00001 0.00004 3.13992 D118 -3.14057 0.00000 -0.00001 -0.00003 -0.00004 -3.14061 D119 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007467 0.001800 NO RMS Displacement 0.001124 0.001200 YES Predicted change in Energy=-1.900040D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521511 -2.477885 -0.228638 2 7 0 2.837913 -2.098240 -0.185680 3 6 0 2.977304 -0.700312 -0.025487 4 8 0 4.033471 -0.116307 0.094347 5 6 0 0.693792 -1.174130 -0.255816 6 7 0 1.699592 -0.167126 0.006570 7 8 0 1.078974 -3.606781 -0.247749 8 6 0 3.965096 -3.014988 -0.188211 9 8 0 0.155295 -1.045054 -1.608073 10 7 0 -1.228402 -0.840442 -1.563268 11 6 0 -0.545082 -1.180408 0.644390 12 6 0 1.433967 1.236865 0.136004 13 6 0 0.872116 1.918210 -0.947369 14 6 0 -1.646176 -0.895880 -0.348013 15 6 0 -3.062282 -0.704245 -0.008798 16 6 0 0.563267 3.279639 -0.863005 17 6 0 0.855472 3.942465 0.333466 18 6 0 1.426572 3.263683 1.408176 19 6 0 1.724498 1.897986 1.344757 20 6 0 -3.490407 -0.790554 1.324748 21 6 0 -4.835146 -0.613132 1.650006 22 6 0 -5.768347 -0.347897 0.648863 23 6 0 -5.350383 -0.261058 -0.683262 24 6 0 -4.011627 -0.436624 -1.012547 25 6 0 2.354644 1.191041 2.518131 26 6 0 -0.075464 3.999151 -2.026979 27 1 0 3.884759 -3.716928 0.645910 28 1 0 3.990122 -3.579904 -1.123180 29 1 0 4.871322 -2.417786 -0.089052 30 1 0 -0.481556 -0.424668 1.432074 31 1 0 -0.677647 -2.164832 1.105077 32 1 0 0.681278 1.369274 -1.862868 33 1 0 0.637556 5.003363 0.426276 34 1 0 1.647431 3.804560 2.324565 35 1 0 -2.774920 -0.999375 2.114067 36 1 0 -5.151285 -0.683510 2.686418 37 1 0 -6.815305 -0.210054 0.901863 38 1 0 -6.073427 -0.055937 -1.467115 39 1 0 -3.681869 -0.371999 -2.043629 40 1 0 2.307621 1.813200 3.415369 41 1 0 1.854584 0.241384 2.738105 42 1 0 3.404768 0.959694 2.312239 43 1 0 -1.163704 3.860812 -2.029105 44 1 0 0.118072 5.074860 -1.985719 45 1 0 0.299054 3.623009 -2.983628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370726 0.000000 3 C 2.306593 1.413964 0.000000 4 O 3.462847 2.331487 1.212811 0.000000 5 C 1.544550 2.335841 2.343498 3.520662 0.000000 6 N 2.329515 2.249874 1.384870 2.336082 1.447251 7 O 1.212687 2.318062 3.478594 4.585791 2.462970 8 C 2.502243 1.452920 2.521891 2.913223 3.754299 9 O 2.412962 3.213851 3.253792 4.336018 1.461245 10 N 3.467633 4.473782 4.480220 5.564114 2.348533 11 C 2.591608 3.602233 3.617517 4.732653 1.531410 12 C 3.733630 3.632832 2.482060 2.930909 2.552308 13 C 4.501549 4.536122 3.484013 3.901102 3.173738 14 C 3.542772 4.645329 4.638841 5.749940 2.358257 15 C 4.919887 6.065213 6.039611 7.120816 3.793402 16 C 5.871093 5.878296 4.729590 4.948867 4.496862 17 C 6.479233 6.378848 5.117265 5.160473 5.152954 18 C 5.971079 5.769097 4.491483 4.466139 4.795833 19 C 4.654570 4.421736 3.193470 3.309420 3.614150 20 C 5.511752 6.636193 6.607766 7.653576 4.489190 21 C 6.885760 8.028145 7.990573 9.017720 5.875034 22 C 7.645187 8.822010 8.778688 9.820221 6.577259 23 C 7.234910 8.406605 8.365165 9.417130 6.127680 24 C 5.949527 7.096539 7.063213 8.127202 4.822605 25 C 4.658312 4.285267 3.230313 3.225267 4.005901 26 C 6.909150 7.004022 5.950657 6.190344 5.521921 27 H 2.808026 2.099424 3.220904 3.645656 4.178661 28 H 2.847576 2.098051 3.243883 3.671614 4.172033 29 H 3.353257 2.060631 2.557550 2.456102 4.361909 30 H 3.314505 4.054238 3.763533 4.719117 2.189088 31 H 2.590964 3.745618 4.096543 5.235710 2.171259 32 H 4.263488 4.414486 3.595955 4.156301 3.008601 33 H 7.561704 7.459814 6.181458 6.152515 6.215290 34 H 6.782612 6.523927 5.252160 5.102966 5.688159 35 H 5.112101 6.164433 6.144528 7.156344 4.204622 36 H 7.499569 8.606840 8.569054 9.560350 6.562193 37 H 8.713415 9.896091 9.848631 10.879192 7.658734 38 H 8.067387 9.231741 9.187450 10.226983 6.965117 39 H 5.899501 6.995673 6.966009 8.010168 4.794382 40 H 5.684204 5.343045 4.313434 4.210789 5.000618 41 H 4.038183 3.871601 3.128056 3.444553 3.509227 42 H 4.671152 3.988970 2.898847 2.544030 4.300872 43 H 7.115556 7.410901 6.478139 6.880200 5.652034 44 H 7.880414 7.879786 6.735750 6.826803 6.509523 45 H 6.804798 6.856165 5.883428 6.115741 5.532569 6 7 8 9 10 6 N 0.000000 7 O 3.504435 0.000000 8 C 3.644278 2.946771 0.000000 9 O 2.400558 3.044028 4.517879 0.000000 10 N 3.389822 3.834998 5.795848 1.399461 0.000000 11 C 2.544035 3.052991 4.939697 2.362718 2.335864 12 C 1.434747 4.871774 4.958828 3.143877 3.780336 13 C 2.437897 5.572951 5.871907 3.119503 3.521600 14 C 3.442525 3.845190 6.000211 2.203475 1.286256 15 C 4.792095 5.062787 7.399714 3.609243 2.407913 16 C 3.731968 6.933056 7.186802 4.407328 4.547033 17 C 4.208104 7.574884 7.638590 5.397700 5.551245 18 C 3.716113 7.075746 6.958036 5.411019 5.720333 19 C 2.460905 5.766735 5.613162 4.454558 4.967415 20 C 5.390950 5.593131 7.926012 4.685867 3.668759 21 C 6.752970 6.894942 9.305493 5.975461 4.835846 22 C 7.497688 7.636101 10.126893 6.377250 5.074172 23 C 7.084267 7.260865 9.726631 5.637589 4.254506 24 C 5.807689 6.045579 8.423514 4.253008 2.865782 25 C 2.929446 5.683002 5.254382 5.182935 5.798531 26 C 4.964273 7.896112 8.300924 5.066828 4.996594 27 H 4.217204 2.946725 1.093130 5.111580 6.268897 28 H 4.262618 3.040046 1.092668 4.622389 5.910272 29 H 3.890307 3.977536 1.089830 5.141277 6.470546 30 H 2.618358 3.922104 5.395164 3.167483 3.114919 31 H 3.293754 2.644820 4.893917 3.051045 3.029423 32 H 2.625317 5.246704 5.727975 2.484062 2.935896 33 H 5.295095 8.647759 8.703107 6.399571 6.449042 34 H 4.598926 7.865616 7.628359 6.419570 6.705349 35 H 5.015520 5.218164 7.402094 4.737360 3.992465 36 H 7.374466 7.481375 9.839090 6.836165 5.785626 37 H 8.561943 8.670583 11.192541 7.455620 6.139035 38 H 7.912264 8.077882 10.543411 6.308343 4.909069 39 H 5.762414 6.029480 8.300846 3.920018 2.543558 40 H 3.988898 6.656139 6.248553 6.167422 6.658236 41 H 2.766259 4.932064 4.860200 4.840637 5.401570 42 H 3.081146 5.728485 4.729092 5.472379 6.302881 43 H 5.344784 7.997986 8.773261 5.097505 4.724720 44 H 5.826563 8.905883 9.136535 6.131668 6.081303 45 H 5.026720 7.769374 8.081907 4.868638 4.926757 11 12 13 14 15 11 C 0.000000 12 C 3.165170 0.000000 13 C 3.760795 1.397715 0.000000 14 C 1.509381 3.777586 3.823627 0.000000 15 C 2.643801 4.899504 4.820547 1.468723 0.000000 16 C 4.836599 2.434967 1.398568 4.752032 5.453953 17 C 5.319967 2.773792 2.395500 5.489284 6.087516 18 C 4.921457 2.393004 2.768811 5.461497 6.156467 19 C 3.888189 1.408039 2.445568 4.693890 5.613999 20 C 3.047919 5.456464 5.615293 2.492069 1.403241 21 C 4.442715 6.709432 6.762166 3.773798 2.429604 22 C 5.289196 7.392417 7.195758 4.276252 2.807541 23 C 5.069397 6.995883 6.598367 3.773133 2.426256 24 C 3.913514 5.811560 5.422217 2.499575 1.407263 25 C 4.188447 2.554266 3.838796 5.345707 6.270612 26 C 5.846759 3.819307 2.528593 5.408086 5.925882 27 H 5.104648 5.550356 6.585541 6.287881 7.600414 28 H 5.426781 5.596492 6.323142 6.290686 7.697250 29 H 5.604148 5.022204 5.960807 6.697839 8.116942 30 H 1.093446 2.847757 3.603228 2.178782 2.968909 31 H 1.094941 4.119412 4.825508 2.158647 3.010069 32 H 3.780368 2.139992 1.084384 3.583679 4.663830 33 H 6.299621 3.860705 3.385275 6.373070 6.815782 34 H 5.699124 3.380596 3.855513 6.331245 6.924977 35 H 2.676734 5.160255 5.584404 2.710464 2.162461 36 H 5.062993 7.318333 7.500314 4.640976 3.410066 37 H 6.350085 8.410149 8.188138 5.362130 3.893419 38 H 6.023744 7.784747 7.239334 4.643106 3.407929 39 H 4.209324 5.788871 5.213984 2.700668 2.152861 40 H 4.977743 3.442335 4.594038 6.093822 6.848234 41 H 3.487625 2.817592 4.166498 4.803417 5.710977 42 H 4.791980 2.949047 4.237703 6.002677 7.069558 43 H 5.739701 4.280268 3.014700 5.068034 5.340973 44 H 6.818037 4.578591 3.407520 6.437731 6.886285 45 H 6.078478 4.088254 2.716816 5.581285 6.234847 16 17 18 19 20 16 C 0.000000 17 C 1.398665 0.000000 18 C 2.429777 1.393522 0.000000 19 C 2.851602 2.440862 1.399253 0.000000 20 C 6.146951 6.501598 6.373420 5.867187 0.000000 21 C 7.114194 7.407420 7.368670 7.030492 1.394846 22 C 7.452120 7.898206 8.086219 7.853087 2.416977 23 C 6.894933 7.564124 7.919914 7.669959 2.787827 24 C 5.895984 6.684072 7.009007 6.626493 2.420720 25 C 4.359284 3.819766 2.527679 1.507867 6.286136 26 C 1.510136 2.538021 3.820643 4.361577 6.770317 27 H 7.890570 8.242603 7.439937 6.056598 7.963514 28 H 7.672311 8.278519 7.733966 6.421140 8.350516 29 H 7.184636 7.533815 6.810807 5.530298 8.635116 30 H 4.481175 4.697492 4.152765 3.204531 3.032915 31 H 5.920766 6.343888 5.829956 4.725911 3.138233 32 H 2.159432 3.387556 3.852789 3.414191 5.677034 33 H 2.153831 1.087017 2.147827 3.415906 7.170551 34 H 3.407574 2.147252 1.086782 2.144992 6.965062 35 H 6.190025 6.385301 6.026980 5.406598 1.085612 36 H 7.807756 7.938334 7.777046 7.465961 2.150377 37 H 8.350811 8.741128 8.958334 8.807283 3.401582 38 H 7.452296 8.199936 8.691212 8.516576 3.873778 39 H 5.722719 6.697212 7.157466 6.772208 3.399678 40 H 4.847443 4.017541 2.628492 2.152825 6.690841 41 H 4.885334 4.525319 3.329594 2.168565 5.624180 42 H 4.851644 4.394471 3.168431 2.154002 7.182057 43 H 2.163326 3.108935 4.345227 4.855650 6.188464 44 H 2.163678 2.684157 4.063381 4.874957 7.640903 45 H 2.164429 3.378575 4.548446 4.872629 7.238899 21 22 23 24 25 21 C 0.000000 22 C 1.394095 0.000000 23 C 2.415277 1.398854 0.000000 24 C 2.792584 2.419550 1.389791 0.000000 25 C 7.463361 8.476171 8.469059 7.459517 0.000000 26 C 7.579443 7.646298 6.912288 6.016523 5.869321 27 H 9.310129 10.224130 9.949753 8.709982 5.471255 28 H 9.714816 10.431381 9.922363 8.597699 6.220599 29 H 10.024800 10.864231 10.463642 9.147930 5.114167 30 H 4.363113 5.345041 5.311016 4.293916 3.440068 31 H 4.470963 5.424445 5.353220 4.311201 4.738502 32 H 6.833825 7.131279 6.358490 5.099772 4.693088 33 H 7.936813 8.349917 8.049883 7.299217 4.675259 34 H 7.873680 8.662831 8.633984 7.819776 2.714425 35 H 2.146874 3.395858 3.873393 3.409084 5.592282 36 H 1.085839 2.155233 3.401889 3.878417 7.738297 37 H 2.154813 1.085878 2.158986 3.402486 9.416122 38 H 3.400037 2.157702 1.085952 2.145361 9.405824 39 H 3.877000 3.406388 2.155654 1.084457 7.726076 40 H 7.747433 8.805972 8.930081 8.037477 1.092854 41 H 6.831298 7.925986 7.991855 6.995678 1.095581 42 H 8.414780 9.413961 9.333592 8.246625 1.094840 43 H 6.857953 6.788777 6.027387 5.254713 6.339070 44 H 8.372940 8.425986 7.750640 6.955424 6.353816 45 H 8.110207 8.110268 7.231445 6.240813 6.356829 26 27 28 29 30 26 C 0.000000 27 H 9.075549 0.000000 28 H 8.648001 1.777514 0.000000 29 H 8.330867 1.789203 1.787863 0.000000 30 H 5.630287 5.524649 6.039929 5.910977 0.000000 31 H 6.940251 4.841012 5.362427 5.681636 1.781446 32 H 2.741504 6.513503 5.999162 5.919858 3.927729 33 H 2.745049 9.307849 9.344142 8.559427 5.632722 34 H 4.684247 8.024731 8.479709 7.411924 4.818247 35 H 7.029978 7.341111 7.931248 8.082737 2.460675 36 H 8.361064 9.747584 10.318307 10.543415 4.842184 37 H 8.468825 11.262995 11.498432 11.934540 6.359525 38 H 7.261732 10.818189 10.668254 11.281175 6.309538 39 H 5.666868 8.699198 8.366440 9.009034 4.724964 40 H 6.330610 6.382757 7.246710 6.062571 4.089135 41 H 6.368039 4.916007 5.837146 4.915761 2.758059 42 H 6.338701 4.987769 5.722996 4.395947 4.218373 43 H 1.097000 9.490250 9.096531 8.922227 5.550714 44 H 1.093758 9.920129 9.520592 9.073615 6.502743 45 H 1.094041 8.938988 8.304649 8.110204 6.040816 31 32 33 34 35 31 H 0.000000 32 H 4.810955 0.000000 33 H 7.319395 4.295194 0.000000 34 H 6.521256 4.939501 2.461804 0.000000 35 H 2.602865 5.776835 7.108199 6.532939 0.000000 36 H 4.970753 7.676505 8.423743 8.154523 2.464643 37 H 6.444633 8.144740 9.107746 9.474129 4.291524 38 H 6.338615 6.914759 8.615029 9.428251 4.959344 39 H 4.706798 4.701252 7.324779 8.057680 4.301464 40 H 5.483978 5.540925 4.679844 2.364576 5.952830 41 H 3.856015 4.880342 5.431589 3.593070 4.833344 42 H 5.280722 5.001667 5.250294 3.343898 6.485813 43 H 6.809385 3.104731 3.252515 5.182672 6.586601 44 H 7.911974 3.750154 2.468339 4.746699 7.878704 45 H 7.153360 2.545882 3.694240 5.479781 7.536727 36 37 38 39 40 36 H 0.000000 37 H 2.485510 0.000000 38 H 4.300701 2.487206 0.000000 39 H 4.962818 4.303553 2.480284 0.000000 40 H 7.899380 9.676727 9.877970 8.393435 0.000000 41 H 7.066845 8.873700 8.979177 7.341221 1.770462 42 H 8.720446 10.383033 10.254326 8.424217 1.774571 43 H 7.667322 7.556661 6.305722 4.925248 6.773855 44 H 9.096912 9.183690 8.057833 6.641625 6.678646 45 H 8.966701 8.966801 7.512853 5.717643 6.946720 41 42 43 44 45 41 H 0.000000 42 H 1.760796 0.000000 43 H 6.703477 6.937917 0.000000 44 H 6.978000 6.797751 1.765996 0.000000 45 H 6.825928 6.692153 1.762761 1.771002 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 1.490665 -2.497615 -0.230235 2 7 0 2.811772 -2.132559 -0.212845 3 6 0 2.969446 -0.734665 -0.070286 4 8 0 4.033920 -0.161479 0.025953 5 6 0 0.677295 -1.184878 -0.258260 6 7 0 1.698494 -0.186633 -0.023320 7 8 0 1.035235 -3.621533 -0.229763 8 6 0 3.928403 -3.062071 -0.223636 9 8 0 0.118209 -1.064267 -1.602921 10 7 0 -1.262185 -0.843423 -1.537883 11 6 0 -0.546664 -1.167322 0.661976 12 6 0 1.450797 1.221609 0.095002 13 6 0 0.878961 1.897588 -0.986507 14 6 0 -1.660600 -0.880982 -0.315463 15 6 0 -3.068721 -0.669569 0.044599 16 6 0 0.586832 3.263280 -0.912078 17 6 0 0.906010 3.935600 0.272142 18 6 0 1.486980 3.261985 1.344812 19 6 0 1.768482 1.892376 1.291547 20 6 0 -3.475893 -0.736602 1.385793 21 6 0 -4.813050 -0.540364 1.730897 22 6 0 -5.759484 -0.275324 0.742203 23 6 0 -5.362442 -0.207630 -0.597412 24 6 0 -4.031312 -0.401987 -0.946465 25 6 0 2.409785 1.190993 2.462211 26 6 0 -0.062758 3.977429 -2.073341 27 1 0 3.853864 -3.754011 0.619333 28 1 0 3.931775 -3.637288 -1.152633 29 1 0 4.842777 -2.474203 -0.145776 30 1 0 -0.461772 -0.403902 1.440184 31 1 0 -0.682707 -2.145144 1.135530 32 1 0 0.667010 1.341020 -1.892706 33 1 0 0.701562 4.999853 0.356836 34 1 0 1.728870 3.810164 2.251500 35 1 0 -2.749965 -0.945039 2.165624 36 1 0 -5.112945 -0.595949 2.773020 37 1 0 -6.800547 -0.122834 1.010657 38 1 0 -6.095877 -0.002747 -1.371614 39 1 0 -3.717778 -0.352252 -1.983417 40 1 0 2.384445 1.823290 3.353214 41 1 0 1.902769 0.249526 2.700689 42 1 0 3.453735 0.945482 2.241830 43 1 0 -1.152371 3.851489 -2.056263 44 1 0 0.143486 5.051244 -2.047038 45 1 0 0.291799 3.586744 -3.031766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692266 0.1625414 0.1223612 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 2319.0880265599 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) = -1163.53066858 A.U. after 7 cycles Convg = 0.5861D-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 -0.000006296 -0.000004390 -0.000001551 2 7 0.000005886 -0.000005087 -0.000010472 3 6 -0.000006854 0.000013781 0.000004954 4 8 -0.000002663 -0.000000742 -0.000000942 5 6 -0.000004127 -0.000006641 0.000017057 6 7 0.000014750 0.000000218 -0.000005427 7 8 0.000004983 0.000005487 0.000000007 8 6 0.000002520 0.000002936 0.000000651 9 8 -0.000005714 0.000000198 -0.000001303 10 7 -0.000010256 0.000003758 -0.000003064 11 6 0.000005640 0.000004002 -0.000001406 12 6 -0.000001821 0.000004607 0.000009454 13 6 -0.000004698 0.000005320 -0.000004442 14 6 0.000008736 -0.000006357 -0.000007991 15 6 -0.000001312 -0.000001173 0.000001141 16 6 -0.000001416 -0.000000700 -0.000001465 17 6 0.000001416 0.000000471 0.000001421 18 6 -0.000000487 0.000002465 -0.000000952 19 6 -0.000000480 -0.000004017 -0.000000570 20 6 0.000000267 -0.000000932 0.000001247 21 6 0.000005192 -0.000003499 0.000002666 22 6 -0.000001282 -0.000001207 -0.000004497 23 6 -0.000003084 -0.000002048 0.000002776 24 6 0.000000949 0.000000624 -0.000000694 25 6 0.000000462 0.000000740 0.000000103 26 6 -0.000002362 0.000001445 0.000002187 27 1 0.000003661 -0.000000388 -0.000000996 28 1 -0.000000801 -0.000000409 -0.000000256 29 1 0.000000335 0.000001551 -0.000001452 30 1 0.000000637 -0.000000075 0.000000757 31 1 0.000002301 -0.000000407 -0.000001692 32 1 0.000000274 -0.000001035 0.000000762 33 1 -0.000002336 0.000000106 0.000000658 34 1 -0.000001527 -0.000000117 0.000000693 35 1 0.000001745 -0.000001449 0.000000968 36 1 0.000001118 -0.000002488 0.000000549 37 1 0.000000586 -0.000002354 0.000001325 38 1 0.000000190 -0.000001760 0.000000037 39 1 0.000000022 -0.000000754 0.000000287 40 1 -0.000000601 -0.000000564 0.000000140 41 1 0.000001434 0.000000334 0.000000231 42 1 -0.000000035 0.000000216 -0.000001497 43 1 -0.000001349 -0.000001327 -0.000000639 44 1 -0.000002833 0.000000038 0.000001512 45 1 -0.000000767 0.000001623 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017057 RMS 0.000003832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009949 RMS 0.000001945 Search for a local minimum. Step number 16 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 10 11 12 13 14 15 16 DE= -2.14D-07 DEPred=-1.90D-08 R= 1.13D+01 Trust test= 1.13D+01 RLast= 4.51D-03 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00199 0.00326 0.00644 0.00726 Eigenvalues --- 0.00882 0.01113 0.01220 0.01350 0.01397 Eigenvalues --- 0.01493 0.01625 0.01670 0.01765 0.01845 Eigenvalues --- 0.01946 0.02031 0.02088 0.02098 0.02105 Eigenvalues --- 0.02120 0.02123 0.02132 0.02134 0.02139 Eigenvalues --- 0.02146 0.02154 0.02170 0.02185 0.02594 Eigenvalues --- 0.02963 0.04645 0.04730 0.05548 0.05665 Eigenvalues --- 0.06165 0.07052 0.07105 0.07129 0.07219 Eigenvalues --- 0.07558 0.07818 0.07848 0.09394 0.12471 Eigenvalues --- 0.13499 0.15759 0.15854 0.15918 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16010 0.16022 Eigenvalues --- 0.16035 0.16061 0.16515 0.21467 0.21999 Eigenvalues --- 0.22071 0.22386 0.23507 0.23546 0.24385 Eigenvalues --- 0.24521 0.24741 0.24830 0.24936 0.24963 Eigenvalues --- 0.24985 0.25048 0.25486 0.26633 0.27277 Eigenvalues --- 0.27899 0.29113 0.30987 0.31346 0.31528 Eigenvalues --- 0.31943 0.33200 0.34022 0.34238 0.34348 Eigenvalues --- 0.34390 0.34398 0.34467 0.34497 0.34549 Eigenvalues --- 0.34597 0.34645 0.35100 0.35201 0.35211 Eigenvalues --- 0.35316 0.35316 0.35346 0.35400 0.35457 Eigenvalues --- 0.35531 0.36061 0.37971 0.38922 0.40513 Eigenvalues --- 0.41262 0.41368 0.41613 0.42044 0.42541 Eigenvalues --- 0.43771 0.45253 0.45498 0.45713 0.45854 Eigenvalues --- 0.46125 0.46541 0.46858 0.46993 0.49265 Eigenvalues --- 0.51476 0.66643 0.95794 0.97447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.82092185D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99330 0.16306 -0.37804 0.23784 -0.01616 Iteration 1 RMS(Cart)= 0.00030443 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59030 0.00000 0.00000 0.00000 0.00001 2.59030 R2 2.91878 0.00000 -0.00001 0.00001 0.00000 2.91877 R3 2.29165 -0.00001 0.00000 0.00000 -0.00001 2.29164 R4 2.67200 0.00001 0.00000 0.00002 0.00002 2.67202 R5 2.74562 0.00000 0.00001 0.00000 0.00001 2.74563 R6 2.29188 0.00000 0.00000 -0.00001 0.00000 2.29188 R7 2.61702 -0.00001 0.00000 -0.00001 -0.00002 2.61701 R8 2.73491 0.00001 0.00001 0.00001 0.00002 2.73493 R9 2.76135 0.00001 0.00003 0.00000 0.00003 2.76139 R10 2.89395 -0.00001 -0.00002 -0.00002 -0.00004 2.89391 R11 2.71128 0.00000 0.00002 0.00000 0.00002 2.71130 R12 2.06572 0.00000 0.00000 0.00000 0.00001 2.06572 R13 2.06484 0.00000 -0.00001 0.00000 0.00000 2.06484 R14 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R15 2.64460 0.00000 0.00002 0.00000 0.00002 2.64462 R16 2.43067 -0.00001 -0.00001 0.00000 -0.00001 2.43066 R17 2.85232 0.00000 -0.00001 0.00001 0.00000 2.85232 R18 2.06631 0.00000 0.00001 0.00000 0.00000 2.06632 R19 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R20 2.64130 0.00000 0.00000 0.00001 0.00000 2.64130 R21 2.66081 0.00000 -0.00001 0.00000 -0.00001 2.66080 R22 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R23 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R24 2.77548 0.00000 0.00001 0.00000 0.00000 2.77549 R25 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R26 2.65934 0.00000 0.00000 0.00000 0.00000 2.65934 R27 2.64309 0.00000 0.00000 0.00000 0.00000 2.64310 R28 2.85374 0.00000 0.00000 0.00000 0.00000 2.85374 R29 2.63337 0.00000 0.00000 0.00000 0.00000 2.63337 R30 2.05416 0.00000 0.00000 0.00000 0.00000 2.05417 R31 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84946 0.00000 0.00000 0.00000 0.00000 2.84945 R34 2.63588 0.00000 0.00000 0.00000 -0.00001 2.63587 R35 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 R36 2.63446 0.00001 0.00000 0.00001 0.00001 2.63447 R37 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R38 2.64345 0.00000 0.00000 0.00000 -0.00001 2.64344 R39 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R40 2.62632 0.00000 0.00000 0.00000 0.00000 2.62633 R41 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R42 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R43 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R44 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 R45 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R46 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 R47 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R48 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 A1 1.85607 0.00000 -0.00001 0.00001 0.00000 1.85607 A2 2.22532 0.00000 0.00001 -0.00001 -0.00001 2.22532 A3 2.20178 0.00000 0.00000 0.00001 0.00001 2.20179 A4 1.95201 0.00000 0.00001 -0.00002 -0.00001 1.95200 A5 2.17760 0.00000 -0.00002 0.00001 -0.00002 2.17759 A6 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A7 2.18110 0.00000 0.00000 -0.00001 -0.00001 2.18108 A8 1.86744 0.00000 -0.00001 0.00001 0.00001 1.86744 A9 2.23417 0.00000 0.00001 0.00000 0.00001 2.23418 A10 1.78412 0.00000 0.00000 0.00000 0.00000 1.78411 A11 1.86328 0.00000 0.00000 0.00000 0.00000 1.86328 A12 2.00394 0.00000 0.00002 0.00001 0.00003 2.00397 A13 1.94167 0.00000 0.00002 -0.00001 0.00001 1.94167 A14 2.04710 0.00000 -0.00002 0.00001 -0.00001 2.04709 A15 1.81958 0.00000 -0.00001 0.00000 -0.00002 1.81956 A16 1.94885 0.00000 0.00000 0.00000 0.00000 1.94884 A17 2.15275 0.00000 -0.00004 0.00002 -0.00001 2.15273 A18 2.17557 0.00000 0.00002 -0.00002 0.00001 2.17558 A19 1.92498 0.00000 0.00001 0.00001 0.00002 1.92500 A20 1.92354 0.00000 -0.00003 0.00001 -0.00002 1.92352 A21 1.87464 0.00000 -0.00001 0.00001 -0.00001 1.87463 A22 1.89930 0.00000 0.00001 -0.00002 -0.00001 1.89928 A23 1.92150 0.00000 0.00001 -0.00001 0.00000 1.92150 A24 1.91997 0.00000 0.00002 0.00000 0.00002 1.91998 A25 1.92587 0.00000 -0.00001 0.00002 0.00001 1.92587 A26 1.92313 -0.00001 -0.00001 -0.00003 -0.00004 1.92309 A27 1.77510 0.00000 0.00001 -0.00001 0.00000 1.77510 A28 1.95371 0.00000 -0.00001 0.00002 0.00001 1.95371 A29 1.92725 0.00000 0.00000 -0.00003 -0.00002 1.92723 A30 1.96679 0.00000 0.00000 0.00001 0.00001 1.96680 A31 1.93670 0.00000 0.00000 0.00000 0.00000 1.93670 A32 1.90217 0.00000 -0.00001 0.00001 0.00000 1.90217 A33 2.07318 0.00000 0.00000 -0.00001 0.00000 2.07318 A34 2.09291 0.00000 -0.00001 0.00000 -0.00001 2.09290 A35 2.11701 0.00000 0.00001 0.00000 0.00001 2.11703 A36 2.11360 0.00000 -0.00001 0.00000 -0.00001 2.11360 A37 2.06959 0.00000 0.00000 -0.00001 -0.00001 2.06957 A38 2.09999 0.00000 0.00001 0.00001 0.00002 2.10001 A39 1.97401 0.00001 0.00001 0.00002 0.00002 1.97404 A40 2.12439 0.00000 0.00000 -0.00001 -0.00001 2.12438 A41 2.18476 0.00000 0.00000 -0.00001 -0.00001 2.18474 A42 2.10091 0.00000 0.00000 -0.00001 0.00000 2.10090 A43 2.10658 0.00000 0.00000 0.00000 0.00000 2.10658 A44 2.07569 0.00000 0.00000 0.00001 0.00001 2.07570 A45 2.05644 0.00000 0.00000 0.00000 -0.00001 2.05644 A46 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A47 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A48 2.11124 0.00000 0.00001 0.00000 0.00001 2.11125 A49 2.08710 0.00000 0.00000 0.00000 -0.00001 2.08709 A50 2.08484 0.00000 0.00000 0.00000 0.00000 2.08484 A51 2.12671 0.00000 0.00000 0.00000 0.00000 2.12671 A52 2.08422 0.00000 0.00000 0.00000 0.00000 2.08422 A53 2.07225 0.00000 0.00001 0.00000 0.00000 2.07225 A54 2.04120 0.00000 0.00000 -0.00001 -0.00001 2.04120 A55 2.13427 0.00000 0.00000 0.00000 -0.00001 2.13426 A56 2.10750 0.00000 0.00001 0.00001 0.00001 2.10751 A57 2.10356 0.00000 0.00000 -0.00001 0.00000 2.10356 A58 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A59 2.08324 0.00000 0.00000 0.00001 0.00000 2.08325 A60 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A61 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A62 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A63 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A64 2.09698 0.00000 0.00000 0.00000 0.00000 2.09697 A65 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A66 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A67 2.09459 0.00000 0.00000 0.00000 0.00001 2.09460 A68 2.08772 0.00000 0.00000 0.00000 0.00000 2.08771 A69 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A70 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A71 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A72 1.93263 0.00000 0.00001 0.00000 0.00001 1.93264 A73 1.95184 0.00000 0.00002 0.00000 0.00002 1.95185 A74 1.93218 0.00000 -0.00002 0.00000 -0.00002 1.93215 A75 1.88493 0.00000 0.00000 0.00000 0.00000 1.88492 A76 1.89227 0.00000 0.00000 0.00001 0.00001 1.89227 A77 1.86752 0.00000 0.00000 0.00000 -0.00001 1.86751 A78 1.94013 0.00000 0.00000 0.00000 0.00000 1.94014 A79 1.94408 0.00000 0.00000 0.00000 0.00000 1.94408 A80 1.94484 0.00000 0.00000 0.00000 0.00000 1.94483 A81 1.87510 0.00000 0.00000 0.00001 0.00000 1.87511 A82 1.86977 0.00000 0.00000 -0.00001 0.00000 1.86977 A83 1.88657 0.00000 0.00000 0.00000 0.00000 1.88656 D1 0.11892 0.00000 0.00009 0.00005 0.00014 0.11906 D2 -3.10855 0.00000 -0.00013 -0.00003 -0.00016 -3.10871 D3 -3.02764 0.00000 0.00011 0.00005 0.00016 -3.02748 D4 0.02808 0.00000 -0.00011 -0.00003 -0.00014 0.02794 D5 -0.16299 0.00000 -0.00008 -0.00003 -0.00011 -0.16310 D6 1.87738 0.00000 -0.00006 -0.00004 -0.00011 1.87728 D7 -2.39875 0.00000 -0.00007 -0.00004 -0.00011 -2.39886 D8 2.98348 0.00000 -0.00010 -0.00003 -0.00013 2.98335 D9 -1.25934 0.00000 -0.00008 -0.00004 -0.00012 -1.25946 D10 0.74772 0.00000 -0.00009 -0.00004 -0.00013 0.74759 D11 3.08825 0.00000 -0.00008 -0.00004 -0.00012 3.08813 D12 -0.02221 0.00000 -0.00006 -0.00005 -0.00011 -0.02233 D13 0.03096 0.00000 0.00014 0.00004 0.00018 0.03114 D14 -3.07950 0.00000 0.00016 0.00003 0.00018 -3.07932 D15 -0.99072 0.00000 -0.00021 0.00008 -0.00013 -0.99085 D16 1.10676 0.00000 -0.00022 0.00007 -0.00015 1.10662 D17 -3.08492 0.00000 -0.00022 0.00008 -0.00014 -3.08505 D18 2.05558 0.00000 -0.00045 -0.00001 -0.00047 2.05512 D19 -2.13012 0.00000 -0.00046 -0.00002 -0.00048 -2.13060 D20 -0.03861 0.00000 -0.00046 -0.00001 -0.00047 -0.03908 D21 -0.09412 0.00000 0.00000 0.00003 0.00003 -0.09408 D22 -3.12286 0.00000 0.00016 -0.00003 0.00012 -3.12273 D23 3.07985 0.00000 0.00002 0.00002 0.00004 3.07989 D24 0.05111 0.00000 0.00017 -0.00004 0.00013 0.05124 D25 0.15698 0.00000 0.00005 0.00000 0.00004 0.15702 D26 -3.09923 0.00000 -0.00011 0.00007 -0.00005 -3.09927 D27 -1.82618 0.00000 0.00004 0.00000 0.00005 -1.82613 D28 1.20080 0.00000 -0.00012 0.00007 -0.00005 1.20076 D29 2.36504 0.00000 0.00006 0.00001 0.00007 2.36511 D30 -0.89116 0.00000 -0.00010 0.00008 -0.00002 -0.89118 D31 2.23364 0.00000 0.00015 0.00002 0.00017 2.23381 D32 -2.11657 0.00000 0.00015 0.00001 0.00017 -2.11640 D33 0.10570 0.00000 0.00014 0.00001 0.00015 0.10585 D34 -2.13660 0.00000 -0.00011 -0.00002 -0.00013 -2.13673 D35 2.04277 0.00000 -0.00011 -0.00003 -0.00015 2.04263 D36 -0.07985 0.00000 -0.00010 -0.00004 -0.00014 -0.07999 D37 2.05100 0.00000 -0.00010 -0.00004 -0.00014 2.05085 D38 -0.05282 0.00000 -0.00011 -0.00005 -0.00016 -0.05297 D39 -2.17544 0.00000 -0.00010 -0.00005 -0.00015 -2.17559 D40 -0.10437 0.00000 -0.00011 -0.00002 -0.00013 -0.10450 D41 -2.20818 0.00000 -0.00011 -0.00003 -0.00014 -2.20832 D42 1.95238 0.00000 -0.00010 -0.00004 -0.00013 1.95225 D43 1.95723 0.00000 -0.00018 0.00000 -0.00019 1.95704 D44 -1.19783 0.00000 -0.00015 0.00000 -0.00015 -1.19798 D45 -1.05679 0.00000 -0.00001 -0.00008 -0.00008 -1.05687 D46 2.07134 0.00000 0.00002 -0.00007 -0.00005 2.07129 D47 -0.06049 0.00000 -0.00011 0.00001 -0.00010 -0.06059 D48 -0.01519 0.00000 0.00004 -0.00003 0.00001 -0.01518 D49 3.13305 0.00000 -0.00004 -0.00001 -0.00004 3.13301 D50 0.07822 0.00000 0.00005 0.00003 0.00008 0.07830 D51 -3.07029 0.00000 0.00012 0.00001 0.00014 -3.07015 D52 2.17283 0.00000 0.00005 0.00005 0.00010 2.17293 D53 -0.97568 0.00000 0.00012 0.00003 0.00015 -0.97553 D54 -1.97171 0.00000 0.00004 0.00007 0.00011 -1.97160 D55 1.16296 0.00000 0.00012 0.00005 0.00016 1.16313 D56 3.11427 0.00000 0.00002 -0.00001 0.00001 3.11428 D57 -0.03078 0.00000 0.00003 -0.00001 0.00002 -0.03075 D58 -0.01367 0.00000 -0.00001 -0.00001 -0.00002 -0.01369 D59 3.12448 0.00000 0.00000 -0.00002 -0.00001 3.12446 D60 -3.12911 0.00000 -0.00001 0.00000 0.00000 -3.12911 D61 0.03461 0.00000 0.00002 0.00003 0.00005 0.03466 D62 -0.00133 0.00000 0.00002 0.00001 0.00003 -0.00129 D63 -3.12079 0.00000 0.00005 0.00003 0.00008 -3.12071 D64 0.01814 0.00000 -0.00001 0.00000 -0.00001 0.01813 D65 -3.11465 0.00000 0.00000 -0.00001 -0.00001 -3.11467 D66 -3.11995 0.00000 -0.00002 0.00000 -0.00002 -3.11996 D67 0.03045 0.00000 -0.00002 -0.00001 -0.00002 0.03043 D68 3.12483 0.00000 -0.00014 -0.00010 -0.00024 3.12459 D69 -0.01262 0.00000 -0.00016 -0.00011 -0.00027 -0.01288 D70 -0.00927 0.00000 -0.00022 -0.00008 -0.00031 -0.00958 D71 3.13646 0.00000 -0.00024 -0.00009 -0.00033 3.13613 D72 -3.13818 0.00000 0.00000 -0.00001 -0.00001 -3.13818 D73 0.00060 0.00000 -0.00001 -0.00001 -0.00001 0.00059 D74 -0.00065 0.00000 0.00002 0.00000 0.00002 -0.00064 D75 3.13812 0.00000 0.00001 0.00000 0.00001 3.13813 D76 3.13781 0.00000 0.00000 0.00001 0.00001 3.13781 D77 -0.00169 0.00000 0.00001 0.00000 0.00000 -0.00169 D78 0.00030 0.00000 -0.00002 0.00000 -0.00001 0.00028 D79 -3.13920 0.00000 -0.00001 -0.00001 -0.00002 -3.13922 D80 -0.00811 0.00000 0.00001 0.00001 0.00002 -0.00809 D81 3.12968 0.00000 0.00001 0.00001 0.00002 3.12970 D82 3.12461 0.00000 0.00001 0.00002 0.00003 3.12463 D83 -0.02079 0.00000 0.00000 0.00002 0.00002 -0.02077 D84 1.46060 0.00000 0.00019 -0.00036 -0.00017 1.46043 D85 -2.73203 0.00000 0.00018 -0.00035 -0.00016 -2.73220 D86 -0.62370 0.00000 0.00018 -0.00035 -0.00017 -0.62388 D87 -1.67186 0.00000 0.00019 -0.00037 -0.00018 -1.67204 D88 0.41869 0.00000 0.00019 -0.00036 -0.00017 0.41852 D89 2.52702 0.00000 0.00019 -0.00036 -0.00017 2.52684 D90 -0.00682 0.00000 0.00001 -0.00001 -0.00001 -0.00683 D91 3.13668 0.00000 0.00000 -0.00001 -0.00001 3.13667 D92 3.13857 0.00000 0.00001 -0.00001 0.00000 3.13857 D93 -0.00112 0.00000 0.00001 -0.00001 0.00000 -0.00112 D94 0.01144 0.00000 -0.00002 0.00000 -0.00002 0.01142 D95 3.13126 0.00000 -0.00005 -0.00002 -0.00007 3.13119 D96 -3.13205 0.00000 -0.00002 0.00000 -0.00002 -3.13207 D97 -0.01222 0.00000 -0.00005 -0.00002 -0.00007 -0.01229 D98 -2.93688 0.00000 0.00001 -0.00005 -0.00003 -2.93692 D99 -0.83376 0.00000 0.00003 -0.00005 -0.00002 -0.83378 D100 1.24702 0.00000 0.00002 -0.00005 -0.00003 1.24698 D101 0.22766 0.00000 0.00004 -0.00002 0.00002 0.22768 D102 2.33079 0.00000 0.00005 -0.00002 0.00003 2.33082 D103 -1.87163 0.00000 0.00005 -0.00003 0.00002 -1.87161 D104 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00025 D105 3.14092 0.00000 -0.00001 0.00000 -0.00001 3.14092 D106 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D107 0.00212 0.00000 0.00000 0.00000 0.00000 0.00213 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00050 D109 3.14126 0.00000 0.00001 0.00001 0.00001 3.14127 D110 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 0.00061 0.00000 0.00000 0.00000 0.00001 0.00061 D112 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D113 3.14021 0.00000 0.00000 0.00001 0.00001 3.14022 D114 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D115 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D116 0.00045 0.00000 0.00001 0.00000 0.00001 0.00046 D117 3.13992 0.00000 0.00000 0.00001 0.00001 3.13993 D118 -3.14061 0.00000 0.00000 -0.00001 0.00000 -3.14061 D119 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00115 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002009 0.001800 NO RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-5.388584D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521655 -2.477966 -0.228634 2 7 0 2.838033 -2.098207 -0.185816 3 6 0 2.977305 -0.700270 -0.025520 4 8 0 4.033428 -0.116195 0.094344 5 6 0 0.693829 -1.174280 -0.255796 6 7 0 1.699557 -0.167194 0.006602 7 8 0 1.079220 -3.606899 -0.247630 8 6 0 3.965278 -3.014889 -0.188216 9 8 0 0.155311 -1.045237 -1.608068 10 7 0 -1.228382 -0.840515 -1.563262 11 6 0 -0.545038 -1.180630 0.644382 12 6 0 1.433838 1.236794 0.136002 13 6 0 0.872069 1.918103 -0.947440 14 6 0 -1.646122 -0.895984 -0.348002 15 6 0 -3.062198 -0.704202 -0.008745 16 6 0 0.563154 3.279517 -0.863118 17 6 0 0.855197 3.942354 0.333387 18 6 0 1.426230 3.263610 1.408157 19 6 0 1.724238 1.897929 1.344771 20 6 0 -3.490347 -0.790835 1.324771 21 6 0 -4.835055 -0.613268 1.650066 22 6 0 -5.768199 -0.347551 0.648992 23 6 0 -5.350208 -0.260380 -0.683099 24 6 0 -4.011478 -0.436090 -1.012422 25 6 0 2.354391 1.191024 2.518166 26 6 0 -0.075470 3.999005 -2.027165 27 1 0 3.885118 -3.716593 0.646125 28 1 0 3.990191 -3.580087 -1.123014 29 1 0 4.871477 -2.417593 -0.089364 30 1 0 -0.481512 -0.424984 1.432157 31 1 0 -0.677607 -2.165111 1.104950 32 1 0 0.681352 1.369134 -1.862944 33 1 0 0.637211 5.003241 0.426174 34 1 0 1.646966 3.804506 2.324565 35 1 0 -2.774906 -1.000029 2.114035 36 1 0 -5.151219 -0.683905 2.686453 37 1 0 -6.815132 -0.209584 0.902030 38 1 0 -6.073199 -0.054874 -1.466901 39 1 0 -3.681693 -0.371200 -2.043478 40 1 0 2.307298 1.813170 3.415410 41 1 0 1.854407 0.241324 2.738123 42 1 0 3.404537 0.959760 2.312288 43 1 0 -1.163685 3.860480 -2.029523 44 1 0 0.117879 5.074742 -1.985793 45 1 0 0.299303 3.622996 -2.983769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370730 0.000000 3 C 2.306594 1.413973 0.000000 4 O 3.462843 2.331487 1.212809 0.000000 5 C 1.544549 2.335840 2.343496 3.520662 0.000000 6 N 2.329518 2.249881 1.384862 2.336077 1.447261 7 O 1.212683 2.318059 3.478585 4.585772 2.462972 8 C 2.502242 1.452926 2.521908 2.913230 3.754303 9 O 2.412974 3.213805 3.253784 4.336026 1.461264 10 N 3.467734 4.473799 4.480193 5.564076 2.348566 11 C 2.591613 3.602269 3.617515 4.732644 1.531390 12 C 3.733646 3.632845 2.482055 2.930902 2.552331 13 C 4.501563 4.536059 3.483939 3.901009 3.173795 14 C 3.542841 4.645351 4.638790 5.749872 2.358245 15 C 4.919990 6.065256 6.039528 7.120695 3.793382 16 C 5.871108 5.878242 4.729524 4.948777 4.496913 17 C 6.479239 6.378839 5.117237 5.160437 5.152972 18 C 5.971088 5.769144 4.491504 4.466170 4.795834 19 C 4.654578 4.421802 3.193511 3.309475 3.614142 20 C 5.511773 6.636225 6.607724 7.653515 4.489159 21 C 6.885809 8.028187 7.990502 9.017613 5.874998 22 C 7.645316 8.822070 8.778565 9.820033 6.577228 23 C 7.235103 8.406675 8.365010 9.416891 6.127657 24 C 5.949717 7.096598 7.063063 8.126978 4.822584 25 C 4.658310 4.285378 3.230380 3.225353 4.005870 26 C 6.909173 7.003932 5.950563 6.190211 5.521996 27 H 2.808088 2.099449 3.220782 3.645452 4.178653 28 H 2.847500 2.098041 3.244037 3.671835 4.172047 29 H 3.353260 2.060633 2.557570 2.456117 4.361912 30 H 3.314459 4.054243 3.763511 4.719086 2.189077 31 H 2.590960 3.745700 4.096596 5.235765 2.171224 32 H 4.263479 4.414350 3.595825 4.156151 3.008660 33 H 7.561711 7.459806 6.181432 6.152481 6.215308 34 H 6.782624 6.524008 5.252210 5.103037 5.688149 35 H 5.112028 6.164446 6.144549 7.156377 4.204591 36 H 7.499575 8.606876 8.569012 9.560286 6.562155 37 H 8.713551 9.896155 9.848499 10.878986 7.658700 38 H 8.067619 9.231817 9.187259 10.226688 6.965092 39 H 5.899741 6.995734 6.965824 8.009894 4.794365 40 H 5.684201 5.343161 4.313500 4.210873 5.000589 41 H 4.038182 3.871736 3.128134 3.444637 3.509192 42 H 4.671134 3.989061 2.898891 2.544103 4.300828 43 H 7.115486 7.410732 6.477983 6.880025 5.652015 44 H 7.880456 7.879743 6.735707 6.826736 6.509599 45 H 6.804899 6.856081 5.883329 6.115555 5.532751 6 7 8 9 10 6 N 0.000000 7 O 3.504430 0.000000 8 C 3.644285 2.946751 0.000000 9 O 2.400586 3.044095 4.517894 0.000000 10 N 3.389788 3.835205 5.795926 1.399473 0.000000 11 C 2.544017 3.052980 4.939704 2.362700 2.335879 12 C 1.434759 4.871786 4.958842 3.143895 3.780228 13 C 2.437908 5.572997 5.871863 3.119544 3.521521 14 C 3.442447 3.845338 6.000258 2.203452 1.286250 15 C 4.791965 5.063009 7.399791 3.609224 2.407901 16 C 3.731976 6.933101 7.186758 4.407356 4.546919 17 C 4.208101 7.574893 7.638580 5.397699 5.551074 18 C 3.716111 7.075730 6.958069 5.411008 5.720153 19 C 2.460901 5.766708 5.613206 4.454550 4.967263 20 C 5.390881 5.593175 7.926026 4.685839 3.668745 21 C 6.752859 6.895051 9.305532 5.975431 4.835825 22 C 7.497504 7.636388 10.127003 6.377229 5.074151 23 C 7.084035 7.261293 9.726793 5.637579 4.254490 24 C 5.807464 6.046002 8.423666 4.252997 2.865764 25 C 2.929422 5.682936 5.254442 5.182916 5.798402 26 C 4.964287 7.896191 8.300848 5.066880 4.996536 27 H 4.217096 2.946845 1.093133 5.111653 6.269059 28 H 4.262731 3.039863 1.092666 4.622450 5.910379 29 H 3.890319 3.977526 1.089830 5.141211 6.470536 30 H 2.618344 3.922009 5.395105 3.167527 3.114967 31 H 3.293774 2.644743 4.893953 3.050956 3.029400 32 H 2.625309 5.246756 5.727874 2.484123 2.935889 33 H 5.295093 8.647768 8.703097 6.399566 6.448859 34 H 4.598926 7.865587 7.628420 6.419552 6.705151 35 H 5.015547 5.218000 7.402034 4.737327 3.992455 36 H 7.374396 7.481384 9.839092 6.836133 5.785607 37 H 8.561747 8.670886 11.192659 7.455600 6.139015 38 H 7.911988 8.078404 10.543612 6.308334 4.909049 39 H 5.762144 6.030018 8.301040 3.920013 2.543540 40 H 3.988879 6.656064 6.248613 6.167404 6.658097 41 H 2.766238 4.931983 4.860263 4.840614 5.401471 42 H 3.081099 5.728408 4.729142 5.472355 6.302763 43 H 5.344728 7.997970 8.773105 5.097394 4.724504 44 H 5.826597 8.905969 9.136514 6.131739 6.081219 45 H 5.026785 7.769563 8.081832 4.868848 4.926926 11 12 13 14 15 11 C 0.000000 12 C 3.165176 0.000000 13 C 3.760883 1.397717 0.000000 14 C 1.509382 3.777453 3.823571 0.000000 15 C 2.643795 4.899261 4.820383 1.468724 0.000000 16 C 4.836689 2.434964 1.398566 4.751952 5.453729 17 C 5.319995 2.773777 2.395495 5.489117 6.087161 18 C 4.921435 2.392994 2.768813 5.461288 6.156065 19 C 3.888147 1.408032 2.445574 4.693693 5.613650 20 C 3.047903 5.456377 5.615333 2.492066 1.403240 21 C 4.442695 6.709257 6.762111 3.773791 2.429597 22 C 5.289182 7.392066 7.195481 4.276248 2.807536 23 C 5.069391 6.995408 6.597908 3.773134 2.426256 24 C 3.913508 5.811100 5.421760 2.499573 1.407261 25 C 4.188377 2.554255 3.838795 5.345523 6.270295 26 C 5.846904 3.819307 2.528594 5.408091 5.925768 27 H 5.104644 5.550229 6.585417 6.287984 7.600563 28 H 5.426729 5.596642 6.323259 6.290713 7.697305 29 H 5.604204 5.022221 5.960690 6.697857 8.116983 30 H 1.093447 2.847822 3.603432 2.178790 2.968856 31 H 1.094943 4.119468 4.825603 2.158651 3.010124 32 H 3.780479 2.139984 1.084383 3.583705 4.663792 33 H 6.299650 3.860691 3.385269 6.372896 6.815401 34 H 5.699077 3.380588 3.855515 6.331007 6.924523 35 H 2.676716 5.160380 5.584672 2.710463 2.162463 36 H 5.062972 7.318255 7.500375 4.640970 3.410060 37 H 6.350070 8.409775 8.187836 5.362126 3.893413 38 H 6.023737 7.784170 7.238731 4.643104 3.407928 39 H 4.209320 5.788301 5.213344 2.700664 2.152859 40 H 4.977676 3.442334 4.594057 6.093629 6.847882 41 H 3.487556 2.817601 4.166528 4.803264 5.710719 42 H 4.791902 2.949004 4.237646 6.002506 7.069274 43 H 5.739798 4.280228 3.014635 5.067958 5.340807 44 H 6.818135 4.578603 3.407543 6.437672 6.886059 45 H 6.078751 4.088287 2.716865 5.581498 6.234990 16 17 18 19 20 16 C 0.000000 17 C 1.398666 0.000000 18 C 2.429783 1.393521 0.000000 19 C 2.851610 2.440861 1.399254 0.000000 20 C 6.146991 6.501514 6.373242 5.867005 0.000000 21 C 7.114108 7.407179 7.368337 7.030195 1.394843 22 C 7.451720 7.897611 8.085581 7.852572 2.416979 23 C 6.894282 7.563284 7.919089 7.669311 2.787832 24 C 5.895362 6.683300 7.008256 6.625891 2.420721 25 C 4.359290 3.819772 2.527690 1.507867 6.285930 26 C 1.510136 2.538023 3.820648 4.361585 6.770482 27 H 7.890426 8.242433 7.439762 6.056431 7.963548 28 H 7.672437 8.278672 7.734139 6.421305 8.350450 29 H 7.184526 7.533801 6.810901 5.530424 8.635174 30 H 4.481400 4.697630 4.152804 3.204511 3.032898 31 H 5.920875 6.343968 5.830016 4.725956 3.138226 32 H 2.159441 3.387559 3.852790 3.414187 5.677153 33 H 2.153829 1.087018 2.147826 3.415906 7.170462 34 H 3.407577 2.147251 1.086782 2.144995 6.964821 35 H 6.190364 6.385570 6.027141 5.406683 1.085613 36 H 7.807831 7.938276 7.776873 7.465781 2.150374 37 H 8.350370 8.740475 8.957639 8.806729 3.401582 38 H 7.451436 8.198874 8.690209 8.515806 3.873783 39 H 5.721863 6.696239 7.156571 6.771504 3.399678 40 H 4.847475 4.017572 2.628521 2.152833 6.690613 41 H 4.885376 4.525351 3.329619 2.168574 5.623995 42 H 4.851590 4.394433 3.168418 2.153985 7.181866 43 H 2.163329 3.109009 4.345292 4.855674 6.188649 44 H 2.163678 2.684127 4.063358 4.874955 7.640950 45 H 2.164429 3.378540 4.548421 4.872633 7.239259 21 22 23 24 25 21 C 0.000000 22 C 1.394099 0.000000 23 C 2.415279 1.398850 0.000000 24 C 2.792581 2.419546 1.389793 0.000000 25 C 7.463056 8.475700 8.468501 7.459010 0.000000 26 C 7.579495 7.646014 6.911710 6.015973 5.869328 27 H 9.310206 10.224333 9.950050 8.710264 5.471048 28 H 9.714780 10.431465 9.922551 8.597886 6.220734 29 H 10.024868 10.864297 10.463696 9.147966 5.114397 30 H 4.363058 5.344942 5.310895 4.293804 3.439948 31 H 4.470989 5.424532 5.353347 4.311319 4.738548 32 H 6.833879 7.131167 6.358228 5.099498 4.693070 33 H 7.936547 8.349245 8.048936 7.298369 4.675268 34 H 7.873263 8.662089 8.633063 7.818959 2.714447 35 H 2.146873 3.395862 3.873399 3.409086 5.592291 36 H 1.085839 2.155237 3.401890 3.878414 7.738078 37 H 2.154814 1.085879 2.158985 3.402485 9.415612 38 H 3.400042 2.157704 1.085953 2.145360 9.405173 39 H 3.876997 3.406385 2.155656 1.084457 7.725506 40 H 7.747080 8.805421 8.929434 8.036902 1.092854 41 H 6.831040 7.925615 7.991430 6.995290 1.095580 42 H 8.414501 9.413538 9.333094 8.246173 1.094841 43 H 6.858043 6.788483 6.026716 5.254039 6.339111 44 H 8.372842 8.425512 7.749871 6.954733 6.353810 45 H 8.110486 8.110288 7.231228 6.240611 6.356820 26 27 28 29 30 26 C 0.000000 27 H 9.075417 0.000000 28 H 8.648105 1.777506 0.000000 29 H 8.330672 1.789203 1.787873 0.000000 30 H 5.630583 5.524490 6.039842 5.911007 0.000000 31 H 6.940392 4.841082 5.362305 5.681766 1.781449 32 H 2.741526 6.513383 5.999225 5.919632 3.927952 33 H 2.745046 9.307673 9.344301 8.559414 5.632865 34 H 4.684247 8.024551 8.479901 7.412088 4.818236 35 H 7.030422 7.341008 7.931061 8.082799 2.460750 36 H 8.361284 9.747590 10.318201 10.543494 4.842155 37 H 8.468498 11.263212 11.498525 11.934613 6.359417 38 H 7.260894 10.818555 10.668514 11.281223 6.309397 39 H 5.666022 8.699554 8.366720 9.009051 4.724838 40 H 6.330647 6.382533 7.246836 6.062822 4.089020 41 H 6.368090 4.915826 5.837219 4.916018 2.757903 42 H 6.338636 4.987518 5.723155 4.396176 4.218237 43 H 1.097000 9.490076 9.096495 8.921973 5.551017 44 H 1.093758 9.920013 9.520780 9.073491 6.502972 45 H 1.094042 8.938890 8.304785 8.109936 6.041210 31 32 33 34 35 31 H 0.000000 32 H 4.811035 0.000000 33 H 7.319478 4.295200 0.000000 34 H 6.521306 4.939502 2.461800 0.000000 35 H 2.602755 5.777112 7.108493 6.533057 0.000000 36 H 4.970747 7.676644 8.423682 8.154269 2.464642 37 H 6.444725 8.144612 9.106997 9.473311 4.291525 38 H 6.338765 6.914377 8.613818 9.427140 4.959350 39 H 4.706937 4.700800 7.323710 8.056732 4.301465 40 H 5.484032 5.540929 4.679880 2.364615 5.952854 41 H 3.856070 4.880352 5.431623 3.593095 4.833321 42 H 5.280756 5.001588 5.250262 3.343918 6.485800 43 H 6.809474 3.104628 3.252626 5.182757 6.587082 44 H 7.912077 3.750217 2.468279 4.746661 7.879063 45 H 7.153612 2.545997 3.694180 5.479740 7.537289 36 37 38 39 40 36 H 0.000000 37 H 2.485509 0.000000 38 H 4.300707 2.487214 0.000000 39 H 4.962815 4.303554 2.480283 0.000000 40 H 7.899129 9.676122 9.877210 8.392792 0.000000 41 H 7.066648 8.873301 8.978692 7.340797 1.770460 42 H 8.720241 10.382573 10.253742 8.423705 1.774576 43 H 7.667613 7.556340 6.304749 4.924193 6.773958 44 H 9.096993 9.183151 8.056776 6.640660 6.678653 45 H 8.967106 8.966788 7.512416 5.717174 6.946726 41 42 43 44 45 41 H 0.000000 42 H 1.760792 0.000000 43 H 6.703553 6.937878 0.000000 44 H 6.978026 6.797698 1.765999 0.000000 45 H 6.825987 6.692048 1.762759 1.770999 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 1.491144 -2.497479 -0.230298 2 7 0 2.812176 -2.132135 -0.212997 3 6 0 2.969542 -0.734213 -0.070272 4 8 0 4.033895 -0.160818 0.026049 5 6 0 0.677492 -1.184918 -0.258274 6 7 0 1.698479 -0.186463 -0.023252 7 8 0 1.035968 -3.621496 -0.229772 8 6 0 3.928998 -3.061429 -0.223666 9 8 0 0.118405 -1.064359 -1.602960 10 7 0 -1.262016 -0.843594 -1.537950 11 6 0 -0.546490 -1.167636 0.661903 12 6 0 1.450495 1.221739 0.095088 13 6 0 0.878680 1.897648 -0.986480 14 6 0 -1.660424 -0.881288 -0.315538 15 6 0 -3.068552 -0.669931 0.044533 16 6 0 0.586300 3.263283 -0.912042 17 6 0 0.905194 3.935611 0.272250 18 6 0 1.486157 3.262069 1.344969 19 6 0 1.767928 1.892515 1.291687 20 6 0 -3.475780 -0.737397 1.385688 21 6 0 -4.812940 -0.541207 1.730797 22 6 0 -5.759318 -0.275771 0.742151 23 6 0 -5.362217 -0.207637 -0.597421 24 6 0 -4.031080 -0.401946 -0.946480 25 6 0 2.409300 1.191210 2.462360 26 6 0 -0.063250 3.977366 -2.073370 27 1 0 3.854711 -3.753177 0.619486 28 1 0 3.932359 -3.636887 -1.152512 29 1 0 4.843259 -2.473352 -0.146065 30 1 0 -0.461720 -0.404330 1.440236 31 1 0 -0.682420 -2.145554 1.135294 32 1 0 0.666949 1.341054 -1.892713 33 1 0 0.700530 4.999822 0.356959 34 1 0 1.727827 3.810263 2.251707 35 1 0 -2.749897 -0.946141 2.165479 36 1 0 -5.112884 -0.597134 2.772888 37 1 0 -6.800382 -0.123307 1.010618 38 1 0 -6.095600 -0.002436 -1.371588 39 1 0 -3.717494 -0.351862 -1.983399 40 1 0 2.383782 1.823455 3.353396 41 1 0 1.902479 0.249621 2.700769 42 1 0 3.453312 0.945932 2.242011 43 1 0 -1.152827 3.851090 -2.056557 44 1 0 0.142665 5.051239 -2.046901 45 1 0 0.291644 3.586898 -3.031761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692278 0.1625464 0.1223654 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 2319.0968882217 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) = -1163.53066864 A.U. after 6 cycles Convg = 0.5566D-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 -0.000000377 0.000000851 -0.000000990 2 7 0.000002455 -0.000004801 -0.000004585 3 6 -0.000001949 0.000005790 0.000003813 4 8 -0.000000979 0.000001890 -0.000001385 5 6 -0.000003181 0.000000374 0.000004452 6 7 0.000008243 0.000001942 -0.000008260 7 8 0.000001230 0.000000499 -0.000001330 8 6 -0.000000034 0.000005497 -0.000001179 9 8 0.000000515 0.000001889 -0.000003193 10 7 0.000005178 -0.000000828 0.000000813 11 6 0.000001883 0.000001146 0.000001650 12 6 -0.000000886 -0.000002461 0.000004548 13 6 -0.000003900 0.000001585 -0.000000714 14 6 -0.000003156 -0.000001528 0.000000645 15 6 0.000000634 -0.000001168 0.000001370 16 6 -0.000001789 0.000000183 -0.000000887 17 6 0.000000959 0.000001907 0.000001245 18 6 -0.000001088 0.000001501 0.000000257 19 6 0.000000043 -0.000000811 0.000000465 20 6 0.000000758 -0.000001363 0.000001788 21 6 0.000001681 -0.000002406 0.000002040 22 6 -0.000000700 -0.000001862 -0.000000439 23 6 -0.000000950 -0.000001707 0.000000446 24 6 -0.000001035 -0.000000576 -0.000000962 25 6 0.000000825 0.000000676 0.000000597 26 6 -0.000002276 0.000001105 0.000001519 27 1 0.000003306 0.000001046 -0.000000334 28 1 -0.000000119 0.000000572 -0.000000923 29 1 0.000000303 0.000000941 -0.000001576 30 1 -0.000000467 -0.000000980 -0.000000846 31 1 0.000000980 -0.000000138 -0.000001507 32 1 -0.000000389 -0.000000298 -0.000000567 33 1 -0.000002031 -0.000000247 0.000000720 34 1 -0.000000860 -0.000000161 0.000000496 35 1 0.000001060 -0.000001405 0.000000115 36 1 0.000000785 -0.000002340 0.000000452 37 1 0.000000505 -0.000002532 0.000001098 38 1 -0.000000077 -0.000001847 0.000000782 39 1 -0.000000185 -0.000000773 0.000000419 40 1 -0.000000237 -0.000000076 -0.000000537 41 1 0.000000548 0.000000398 -0.000000398 42 1 -0.000000221 0.000000378 -0.000000401 43 1 -0.000001302 -0.000001299 -0.000000292 44 1 -0.000002963 0.000000039 0.000001700 45 1 -0.000000739 0.000001399 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008260 RMS 0.000002019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004277 RMS 0.000000882 Search for a local minimum. Step number 17 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 10 11 12 13 14 15 16 17 DE= -6.54D-08 DEPred=-5.39D-09 R= 1.21D+01 Trust test= 1.21D+01 RLast= 1.43D-03 DXMaxT set to 2.47D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00019 0.00174 0.00274 0.00602 0.00684 Eigenvalues --- 0.00912 0.01109 0.01224 0.01300 0.01395 Eigenvalues --- 0.01494 0.01637 0.01674 0.01769 0.01840 Eigenvalues --- 0.01945 0.02033 0.02088 0.02100 0.02105 Eigenvalues --- 0.02120 0.02123 0.02131 0.02135 0.02137 Eigenvalues --- 0.02146 0.02154 0.02170 0.02175 0.02614 Eigenvalues --- 0.02963 0.04617 0.04732 0.05553 0.05674 Eigenvalues --- 0.06162 0.07050 0.07107 0.07127 0.07211 Eigenvalues --- 0.07553 0.07826 0.07842 0.09393 0.12574 Eigenvalues --- 0.13589 0.15633 0.15812 0.15942 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16015 0.16026 Eigenvalues --- 0.16035 0.16073 0.16472 0.21465 0.21998 Eigenvalues --- 0.22066 0.22377 0.23506 0.23543 0.24362 Eigenvalues --- 0.24414 0.24750 0.24818 0.24939 0.24953 Eigenvalues --- 0.24983 0.25140 0.26008 0.26557 0.27301 Eigenvalues --- 0.27863 0.30149 0.31259 0.31349 0.31564 Eigenvalues --- 0.32068 0.33756 0.34023 0.34233 0.34342 Eigenvalues --- 0.34389 0.34407 0.34461 0.34466 0.34553 Eigenvalues --- 0.34585 0.34632 0.35092 0.35198 0.35211 Eigenvalues --- 0.35315 0.35316 0.35343 0.35404 0.35458 Eigenvalues --- 0.35504 0.36637 0.38007 0.38935 0.40549 Eigenvalues --- 0.41162 0.41463 0.41587 0.41980 0.42627 Eigenvalues --- 0.43774 0.45261 0.45432 0.45695 0.45847 Eigenvalues --- 0.46244 0.46684 0.46743 0.47101 0.49170 Eigenvalues --- 0.50315 0.67055 0.95471 0.97530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.07539818D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.42696 -0.31621 -0.16129 0.08441 -0.03388 Iteration 1 RMS(Cart)= 0.00018236 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59030 0.00000 0.00000 0.00000 0.00001 2.59031 R2 2.91877 0.00000 0.00000 0.00000 0.00000 2.91877 R3 2.29164 0.00000 0.00000 0.00000 0.00000 2.29164 R4 2.67202 0.00000 0.00001 0.00001 0.00002 2.67204 R5 2.74563 0.00000 0.00001 -0.00001 0.00000 2.74563 R6 2.29188 0.00000 0.00000 0.00000 0.00000 2.29188 R7 2.61701 0.00000 -0.00001 -0.00001 -0.00002 2.61699 R8 2.73493 0.00000 0.00001 0.00000 0.00001 2.73494 R9 2.76139 0.00000 0.00002 0.00001 0.00002 2.76141 R10 2.89391 0.00000 -0.00002 0.00000 -0.00001 2.89389 R11 2.71130 0.00000 0.00001 -0.00001 0.00001 2.71131 R12 2.06572 0.00000 0.00000 0.00000 0.00001 2.06573 R13 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R14 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R15 2.64462 0.00000 0.00001 0.00000 0.00001 2.64463 R16 2.43066 0.00000 -0.00001 0.00000 0.00000 2.43066 R17 2.85232 0.00000 0.00000 0.00000 0.00000 2.85232 R18 2.06632 0.00000 0.00000 0.00000 0.00000 2.06631 R19 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R20 2.64130 0.00000 0.00000 0.00000 0.00001 2.64131 R21 2.66080 0.00000 -0.00001 0.00000 -0.00001 2.66079 R22 2.64291 0.00000 0.00000 0.00000 0.00000 2.64290 R23 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R24 2.77549 0.00000 0.00000 0.00000 0.00001 2.77549 R25 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R26 2.65934 0.00000 0.00000 0.00000 0.00000 2.65934 R27 2.64310 0.00000 0.00000 0.00000 0.00000 2.64310 R28 2.85374 0.00000 0.00000 0.00000 0.00000 2.85374 R29 2.63337 0.00000 0.00000 0.00000 0.00000 2.63337 R30 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R31 2.64421 0.00000 0.00000 0.00000 0.00000 2.64421 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84945 0.00000 0.00000 0.00000 0.00000 2.84945 R34 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R35 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 R36 2.63447 0.00000 0.00000 0.00000 0.00001 2.63447 R37 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R38 2.64344 0.00000 0.00000 0.00000 0.00000 2.64344 R39 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R40 2.62633 0.00000 0.00000 0.00000 0.00000 2.62633 R41 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R42 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R43 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R44 2.07035 0.00000 0.00000 0.00000 0.00000 2.07034 R45 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R46 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 R47 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R48 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 A1 1.85607 0.00000 0.00000 0.00000 0.00000 1.85606 A2 2.22532 0.00000 -0.00001 0.00000 0.00000 2.22531 A3 2.20179 0.00000 0.00001 0.00000 0.00001 2.20180 A4 1.95200 0.00000 -0.00001 0.00000 -0.00001 1.95199 A5 2.17759 0.00000 -0.00001 0.00000 -0.00001 2.17758 A6 2.15021 0.00000 0.00000 -0.00001 0.00000 2.15021 A7 2.18108 0.00000 -0.00001 0.00001 0.00000 2.18108 A8 1.86744 0.00000 0.00000 -0.00001 0.00000 1.86744 A9 2.23418 0.00000 0.00000 0.00000 0.00000 2.23418 A10 1.78411 0.00000 0.00000 0.00000 0.00000 1.78411 A11 1.86328 0.00000 0.00000 -0.00001 -0.00001 1.86327 A12 2.00397 0.00000 0.00002 0.00000 0.00002 2.00398 A13 1.94167 0.00000 0.00000 -0.00001 -0.00002 1.94165 A14 2.04709 0.00000 0.00000 0.00002 0.00001 2.04710 A15 1.81956 0.00000 0.00000 0.00000 0.00000 1.81956 A16 1.94884 0.00000 0.00000 0.00001 0.00001 1.94885 A17 2.15273 0.00000 0.00000 0.00001 0.00001 2.15274 A18 2.17558 0.00000 0.00000 -0.00001 -0.00001 2.17557 A19 1.92500 0.00000 0.00002 0.00000 0.00002 1.92503 A20 1.92352 0.00000 -0.00002 0.00000 -0.00002 1.92351 A21 1.87463 0.00000 0.00000 0.00000 0.00000 1.87463 A22 1.89928 0.00000 -0.00001 0.00000 -0.00001 1.89927 A23 1.92150 0.00000 -0.00001 0.00000 -0.00001 1.92149 A24 1.91998 0.00000 0.00002 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0.00001 1.87512 A82 1.86977 0.00000 0.00000 -0.00001 -0.00001 1.86976 A83 1.88656 0.00000 0.00000 0.00000 0.00000 1.88656 D1 0.11906 0.00000 0.00007 0.00004 0.00010 0.11916 D2 -3.10871 0.00000 -0.00008 -0.00003 -0.00011 -3.10882 D3 -3.02748 0.00000 0.00007 0.00003 0.00010 -3.02738 D4 0.02794 0.00000 -0.00008 -0.00003 -0.00011 0.02783 D5 -0.16310 0.00000 -0.00005 -0.00002 -0.00007 -0.16317 D6 1.87728 0.00000 -0.00006 -0.00004 -0.00010 1.87718 D7 -2.39886 0.00000 -0.00006 -0.00004 -0.00009 -2.39895 D8 2.98335 0.00000 -0.00006 -0.00001 -0.00007 2.98328 D9 -1.25946 0.00000 -0.00007 -0.00003 -0.00010 -1.25956 D10 0.74759 0.00000 -0.00006 -0.00003 -0.00009 0.74750 D11 3.08813 0.00000 -0.00006 -0.00003 -0.00009 3.08804 D12 -0.02233 0.00000 -0.00006 -0.00004 -0.00009 -0.02242 D13 0.03114 0.00000 0.00009 0.00003 0.00012 0.03126 D14 -3.07932 0.00000 0.00009 0.00002 0.00012 -3.07920 D15 -0.99085 0.00000 -0.00023 0.00008 -0.00015 -0.99101 D16 1.10662 0.00000 -0.00024 0.00007 -0.00016 1.10645 D17 -3.08505 0.00000 -0.00023 0.00007 -0.00015 -3.08521 D18 2.05512 0.00000 -0.00040 0.00001 -0.00039 2.05473 D19 -2.13060 0.00000 -0.00041 0.00001 -0.00040 -2.13100 D20 -0.03908 0.00000 -0.00040 0.00001 -0.00039 -0.03947 D21 -0.09408 0.00000 0.00002 0.00002 0.00004 -0.09404 D22 -3.12273 0.00000 0.00005 -0.00004 0.00001 -3.12272 D23 3.07989 0.00000 0.00002 0.00002 0.00004 3.07993 D24 0.05124 0.00000 0.00006 -0.00005 0.00001 0.05125 D25 0.15702 0.00000 0.00002 0.00000 0.00002 0.15704 D26 -3.09927 0.00000 -0.00002 0.00006 0.00005 -3.09923 D27 -1.82613 0.00000 0.00003 0.00001 0.00004 -1.82609 D28 1.20076 0.00000 -0.00001 0.00008 0.00007 1.20082 D29 2.36511 0.00000 0.00004 0.00001 0.00005 2.36516 D30 -0.89118 0.00000 0.00000 0.00007 0.00007 -0.89111 D31 2.23381 0.00000 0.00008 -0.00001 0.00007 2.23388 D32 -2.11640 0.00000 0.00008 -0.00003 0.00005 -2.11635 D33 0.10585 0.00000 0.00006 -0.00001 0.00005 0.10590 D34 -2.13673 0.00000 -0.00007 0.00003 -0.00004 -2.13677 D35 2.04263 0.00000 -0.00007 0.00002 -0.00005 2.04258 D36 -0.07999 0.00000 -0.00007 0.00001 -0.00006 -0.08005 D37 2.05085 0.00000 -0.00008 0.00002 -0.00006 2.05079 D38 -0.05297 0.00000 -0.00008 0.00001 -0.00007 -0.05304 D39 -2.17559 0.00000 -0.00008 0.00000 -0.00007 -2.17566 D40 -0.10450 0.00000 -0.00007 0.00002 -0.00004 -0.10454 D41 -2.20832 0.00000 -0.00007 0.00002 -0.00005 -2.20837 D42 1.95225 0.00000 -0.00007 0.00001 -0.00006 1.95219 D43 1.95704 0.00000 -0.00008 0.00003 -0.00005 1.95699 D44 -1.19798 0.00000 -0.00007 0.00002 -0.00005 -1.19802 D45 -1.05687 0.00000 -0.00004 -0.00004 -0.00008 -1.05695 D46 2.07129 0.00000 -0.00003 -0.00005 -0.00008 2.07121 D47 -0.06059 0.00000 -0.00003 0.00000 -0.00004 -0.06063 D48 -0.01518 0.00000 -0.00002 0.00002 0.00000 -0.01518 D49 3.13301 0.00000 -0.00001 -0.00002 -0.00003 3.13298 D50 0.07830 0.00000 0.00005 -0.00003 0.00003 0.07833 D51 -3.07015 0.00000 0.00005 0.00001 0.00006 -3.07009 D52 2.17293 0.00000 0.00006 -0.00001 0.00005 2.17298 D53 -0.97553 0.00000 0.00006 0.00003 0.00008 -0.97544 D54 -1.97160 0.00000 0.00007 -0.00002 0.00005 -1.97156 D55 1.16313 0.00000 0.00006 0.00002 0.00008 1.16321 D56 3.11428 0.00000 0.00001 -0.00001 -0.00001 3.11428 D57 -0.03075 0.00000 0.00001 -0.00001 0.00000 -0.03076 D58 -0.01369 0.00000 -0.00001 0.00000 -0.00001 -0.01370 D59 3.12446 0.00000 0.00000 0.00000 -0.00001 3.12445 D60 -3.12911 0.00000 0.00000 0.00002 0.00001 -3.12909 D61 0.03466 0.00000 0.00003 0.00000 0.00003 0.03469 D62 -0.00129 0.00000 0.00001 0.00001 0.00002 -0.00127 D63 -3.12071 0.00000 0.00005 -0.00001 0.00004 -3.12067 D64 0.01813 0.00000 0.00000 0.00000 -0.00001 0.01812 D65 -3.11467 0.00000 -0.00001 0.00000 -0.00001 -3.11468 D66 -3.11996 0.00000 -0.00001 0.00000 -0.00001 -3.11997 D67 0.03043 0.00000 -0.00001 0.00000 -0.00001 0.03042 D68 3.12459 0.00000 -0.00014 0.00000 -0.00014 3.12445 D69 -0.01288 0.00000 -0.00015 0.00000 -0.00015 -0.01303 D70 -0.00958 0.00000 -0.00014 -0.00004 -0.00017 -0.00975 D71 3.13613 0.00000 -0.00014 -0.00004 -0.00018 3.13595 D72 -3.13818 0.00000 -0.00001 0.00001 0.00000 -3.13818 D73 0.00059 0.00000 -0.00001 0.00000 -0.00001 0.00058 D74 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00063 D75 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D76 3.13781 0.00000 0.00001 -0.00001 0.00000 3.13781 D77 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D78 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D79 -3.13922 0.00000 -0.00001 0.00000 -0.00001 -3.13923 D80 -0.00809 0.00000 0.00001 0.00000 0.00001 -0.00807 D81 3.12970 0.00000 0.00001 0.00001 0.00002 3.12971 D82 3.12463 0.00000 0.00001 0.00001 0.00002 3.12465 D83 -0.02077 0.00000 0.00001 0.00001 0.00002 -0.02074 D84 1.46043 0.00000 0.00005 -0.00043 -0.00038 1.46005 D85 -2.73220 0.00000 0.00005 -0.00042 -0.00037 -2.73257 D86 -0.62388 0.00000 0.00005 -0.00043 -0.00038 -0.62425 D87 -1.67204 0.00000 0.00005 -0.00043 -0.00039 -1.67243 D88 0.41852 0.00000 0.00005 -0.00043 -0.00038 0.41814 D89 2.52684 0.00000 0.00005 -0.00043 -0.00038 2.52646 D90 -0.00683 0.00000 -0.00001 0.00000 -0.00001 -0.00683 D91 3.13667 0.00000 -0.00001 0.00001 0.00000 3.13667 D92 3.13857 0.00000 0.00000 -0.00001 -0.00001 3.13856 D93 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D94 0.01142 0.00000 -0.00001 0.00000 -0.00001 0.01140 D95 3.13119 0.00000 -0.00004 0.00001 -0.00003 3.13116 D96 -3.13207 0.00000 -0.00001 -0.00001 -0.00002 -3.13208 D97 -0.01229 0.00000 -0.00004 0.00000 -0.00004 -0.01233 D98 -2.93692 0.00000 -0.00002 0.00000 -0.00002 -2.93693 D99 -0.83378 0.00000 -0.00001 0.00000 -0.00001 -0.83379 D100 1.24698 0.00000 -0.00002 -0.00001 -0.00002 1.24696 D101 0.22768 0.00000 0.00002 -0.00001 0.00000 0.22768 D102 2.33082 0.00000 0.00002 -0.00002 0.00001 2.33082 D103 -1.87161 0.00000 0.00001 -0.00002 0.00000 -1.87161 D104 0.00025 0.00000 0.00000 0.00000 -0.00001 0.00024 D105 3.14092 0.00000 0.00000 0.00000 0.00000 3.14091 D106 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D107 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D108 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D109 3.14127 0.00000 0.00000 0.00000 0.00001 3.14128 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D111 0.00061 0.00000 0.00000 0.00000 0.00001 0.00062 D112 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D113 3.14022 0.00000 0.00001 0.00000 0.00001 3.14022 D114 3.14156 0.00000 0.00000 0.00000 -0.00001 3.14155 D115 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D116 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 D117 3.13993 0.00000 0.00001 0.00000 0.00001 3.13993 D118 -3.14061 0.00000 -0.00001 0.00000 0.00000 -3.14061 D119 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.976690D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3707 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5445 -DE/DX = 0.0 ! ! R3 R(1,7) 1.2127 -DE/DX = 0.0 ! ! R4 R(2,3) 1.414 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4529 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2128 -DE/DX = 0.0 ! ! R7 R(3,6) 1.3849 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4473 -DE/DX = 0.0 ! ! R9 R(5,9) 1.4613 -DE/DX = 0.0 ! ! R10 R(5,11) 1.5314 -DE/DX = 0.0 ! ! R11 R(6,12) 1.4348 -DE/DX = 0.0 ! ! R12 R(8,27) 1.0931 -DE/DX = 0.0 ! ! R13 R(8,28) 1.0927 -DE/DX = 0.0 ! ! R14 R(8,29) 1.0898 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3995 -DE/DX = 0.0 ! ! R16 R(10,14) 1.2863 -DE/DX = 0.0 ! ! R17 R(11,14) 1.5094 -DE/DX = 0.0 ! ! R18 R(11,30) 1.0934 -DE/DX = 0.0 ! ! R19 R(11,31) 1.0949 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3977 -DE/DX = 0.0 ! ! R21 R(12,19) 1.408 -DE/DX = 0.0 ! ! R22 R(13,16) 1.3986 -DE/DX = 0.0 ! ! R23 R(13,32) 1.0844 -DE/DX = 0.0 ! ! R24 R(14,15) 1.4687 -DE/DX = 0.0 ! ! R25 R(15,20) 1.4032 -DE/DX = 0.0 ! ! R26 R(15,24) 1.4073 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3987 -DE/DX = 0.0 ! ! R28 R(16,26) 1.5101 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3935 -DE/DX = 0.0 ! ! R30 R(17,33) 1.087 -DE/DX = 0.0 ! ! R31 R(18,19) 1.3993 -DE/DX = 0.0 ! ! R32 R(18,34) 1.0868 -DE/DX = 0.0 ! ! R33 R(19,25) 1.5079 -DE/DX = 0.0 ! ! R34 R(20,21) 1.3948 -DE/DX = 0.0 ! ! R35 R(20,35) 1.0856 -DE/DX = 0.0 ! ! R36 R(21,22) 1.3941 -DE/DX = 0.0 ! ! R37 R(21,36) 1.0858 -DE/DX = 0.0 ! ! R38 R(22,23) 1.3989 -DE/DX = 0.0 ! ! R39 R(22,37) 1.0859 -DE/DX = 0.0 ! ! R40 R(23,24) 1.3898 -DE/DX = 0.0 ! ! R41 R(23,38) 1.086 -DE/DX = 0.0 ! ! R42 R(24,39) 1.0845 -DE/DX = 0.0 ! ! R43 R(25,40) 1.0929 -DE/DX = 0.0 ! ! R44 R(25,41) 1.0956 -DE/DX = 0.0 ! ! R45 R(25,42) 1.0948 -DE/DX = 0.0 ! ! R46 R(26,43) 1.097 -DE/DX = 0.0 ! ! R47 R(26,44) 1.0938 -DE/DX = 0.0 ! ! R48 R(26,45) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.3449 -DE/DX = 0.0 ! ! A2 A(2,1,7) 127.5012 -DE/DX = 0.0 ! ! A3 A(5,1,7) 126.1533 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.8415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.7665 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.198 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.9669 -DE/DX = 0.0 ! ! A8 A(2,3,6) 106.9967 -DE/DX = 0.0 ! ! A9 A(4,3,6) 128.0088 -DE/DX = 0.0 ! ! A10 A(1,5,6) 102.2221 -DE/DX = 0.0 ! ! A11 A(1,5,9) 106.7581 -DE/DX = 0.0 ! ! A12 A(1,5,11) 114.8188 -DE/DX = 0.0 ! ! A13 A(6,5,9) 111.2496 -DE/DX = 0.0 ! ! A14 A(6,5,11) 117.2895 -DE/DX = 0.0 ! ! A15 A(9,5,11) 104.2532 -DE/DX = 0.0 ! ! A16 A(3,6,5) 111.6605 -DE/DX = 0.0 ! ! A17 A(3,6,12) 123.3426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 124.6516 -DE/DX = 0.0 ! ! A19 A(2,8,27) 110.2946 -DE/DX = 0.0 ! ! A20 A(2,8,28) 110.2096 -DE/DX = 0.0 ! ! A21 A(2,8,29) 107.4086 -DE/DX = 0.0 ! ! A22 A(27,8,28) 108.8209 -DE/DX = 0.0 ! ! A23 A(27,8,29) 110.0938 -DE/DX = 0.0 ! ! A24 A(28,8,29) 110.007 -DE/DX = 0.0 ! ! A25 A(5,9,10) 110.3445 -DE/DX = 0.0 ! ! A26 A(9,10,14) 110.1849 -DE/DX = 0.0 ! ! A27 A(5,11,14) 101.7059 -DE/DX = 0.0 ! ! A28 A(5,11,30) 111.9396 -DE/DX = 0.0 ! ! A29 A(5,11,31) 110.4219 -DE/DX = 0.0 ! ! A30 A(14,11,30) 112.6895 -DE/DX = 0.0 ! ! A31 A(14,11,31) 110.9647 -DE/DX = 0.0 ! ! A32 A(30,11,31) 108.9862 -DE/DX = 0.0 ! ! A33 A(6,12,13) 118.7845 -DE/DX = 0.0 ! ! A34 A(6,12,19) 119.9143 -DE/DX = 0.0 ! ! A35 A(13,12,19) 121.2967 -DE/DX = 0.0 ! ! A36 A(12,13,16) 121.1002 -DE/DX = 0.0 ! ! A37 A(12,13,32) 118.5777 -DE/DX = 0.0 ! ! A38 A(16,13,32) 120.3218 -DE/DX = 0.0 ! ! A39 A(10,14,11) 113.1041 -DE/DX = 0.0 ! ! A40 A(10,14,15) 121.718 -DE/DX = 0.0 ! ! A41 A(11,14,15) 125.1767 -DE/DX = 0.0 ! ! A42 A(14,15,20) 120.373 -DE/DX = 0.0 ! ! A43 A(14,15,24) 120.698 -DE/DX = 0.0 ! ! A44 A(20,15,24) 118.9286 -DE/DX = 0.0 ! ! A45 A(13,16,17) 117.8252 -DE/DX = 0.0 ! ! A46 A(13,16,26) 120.7116 -DE/DX = 0.0 ! ! A47 A(17,16,26) 121.4613 -DE/DX = 0.0 ! ! A48 A(16,17,18) 120.9654 -DE/DX = 0.0 ! ! A49 A(16,17,33) 119.5816 -DE/DX = 0.0 ! ! A50 A(18,17,33) 119.4526 -DE/DX = 0.0 ! ! A51 A(17,18,19) 121.8515 -DE/DX = 0.0 ! ! A52 A(17,18,34) 119.4171 -DE/DX = 0.0 ! ! A53 A(19,18,34) 118.7314 -DE/DX = 0.0 ! ! A54 A(12,19,18) 116.9519 -DE/DX = 0.0 ! ! A55 A(12,19,25) 122.2842 -DE/DX = 0.0 ! ! A56 A(18,19,25) 120.7515 -DE/DX = 0.0 ! ! A57 A(15,20,21) 120.5249 -DE/DX = 0.0 ! ! A58 A(15,20,35) 120.1137 -DE/DX = 0.0 ! ! A59 A(21,20,35) 119.3612 -DE/DX = 0.0 ! ! A60 A(20,21,22) 120.1386 -DE/DX = 0.0 ! ! A61 A(20,21,36) 119.6707 -DE/DX = 0.0 ! ! A62 A(22,21,36) 120.1907 -DE/DX = 0.0 ! ! A63 A(21,22,23) 119.7145 -DE/DX = 0.0 ! ! A64 A(21,22,37) 120.1478 -DE/DX = 0.0 ! ! A65 A(23,22,37) 120.1377 -DE/DX = 0.0 ! ! A66 A(22,23,24) 120.3713 -DE/DX = 0.0 ! ! A67 A(22,23,38) 120.0115 -DE/DX = 0.0 ! ! A68 A(24,23,38) 119.6172 -DE/DX = 0.0 ! ! A69 A(15,24,23) 120.3221 -DE/DX = 0.0 ! ! A70 A(15,24,39) 118.9705 -DE/DX = 0.0 ! ! A71 A(23,24,39) 120.7073 -DE/DX = 0.0 ! ! A72 A(19,25,40) 110.7322 -DE/DX = 0.0 ! ! A73 A(19,25,41) 111.833 -DE/DX = 0.0 ! ! A74 A(19,25,42) 110.7043 -DE/DX = 0.0 ! ! A75 A(40,25,41) 107.9981 -DE/DX = 0.0 ! ! A76 A(40,25,42) 108.4193 -DE/DX = 0.0 ! ! A77 A(41,25,42) 107.0007 -DE/DX = 0.0 ! ! A78 A(16,26,43) 111.1616 -DE/DX = 0.0 ! ! A79 A(16,26,44) 111.3876 -DE/DX = 0.0 ! ! A80 A(16,26,45) 111.4308 -DE/DX = 0.0 ! ! A81 A(43,26,44) 107.4357 -DE/DX = 0.0 ! ! A82 A(43,26,45) 107.1298 -DE/DX = 0.0 ! ! A83 A(44,26,45) 108.092 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 6.8214 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -178.1162 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -173.4617 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 1.6006 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -9.3448 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 107.5601 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -137.4444 -DE/DX = 0.0 ! ! D8 D(7,1,5,6) 170.9335 -DE/DX = 0.0 ! ! D9 D(7,1,5,9) -72.1617 -DE/DX = 0.0 ! ! D10 D(7,1,5,11) 42.8338 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 176.9369 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -1.2792 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 1.784 -DE/DX = 0.0 ! ! D14 D(8,2,3,6) -176.4321 -DE/DX = 0.0 ! ! D15 D(1,2,8,27) -56.7717 -DE/DX = 0.0 ! ! D16 D(1,2,8,28) 63.4045 -DE/DX = 0.0 ! ! D17 D(1,2,8,29) -176.7606 -DE/DX = 0.0 ! ! D18 D(3,2,8,27) 117.7495 -DE/DX = 0.0 ! ! D19 D(3,2,8,28) -122.0743 -DE/DX = 0.0 ! ! D20 D(3,2,8,29) -2.2393 -DE/DX = 0.0 ! ! D21 D(2,3,6,5) -5.3906 -DE/DX = 0.0 ! ! D22 D(2,3,6,12) -178.9195 -DE/DX = 0.0 ! ! D23 D(4,3,6,5) 176.4648 -DE/DX = 0.0 ! ! D24 D(4,3,6,12) 2.9359 -DE/DX = 0.0 ! ! D25 D(1,5,6,3) 8.9968 -DE/DX = 0.0 ! ! D26 D(1,5,6,12) -177.5753 -DE/DX = 0.0 ! ! D27 D(9,5,6,3) -104.6297 -DE/DX = 0.0 ! ! D28 D(9,5,6,12) 68.7982 -DE/DX = 0.0 ! ! D29 D(11,5,6,3) 135.511 -DE/DX = 0.0 ! ! D30 D(11,5,6,12) -51.0611 -DE/DX = 0.0 ! ! D31 D(1,5,9,10) 127.9878 -DE/DX = 0.0 ! ! D32 D(6,5,9,10) -121.2607 -DE/DX = 0.0 ! ! D33 D(11,5,9,10) 6.0646 -DE/DX = 0.0 ! ! D34 D(1,5,11,14) -122.4257 -DE/DX = 0.0 ! ! D35 D(1,5,11,30) 117.0339 -DE/DX = 0.0 ! ! D36 D(1,5,11,31) -4.5831 -DE/DX = 0.0 ! ! D37 D(6,5,11,14) 117.5053 -DE/DX = 0.0 ! ! D38 D(6,5,11,30) -3.035 -DE/DX = 0.0 ! ! D39 D(6,5,11,31) -124.6521 -DE/DX = 0.0 ! ! D40 D(9,5,11,14) -5.9871 -DE/DX = 0.0 ! ! D41 D(9,5,11,30) -126.5275 -DE/DX = 0.0 ! ! D42 D(9,5,11,31) 111.8555 -DE/DX = 0.0 ! ! D43 D(3,6,12,13) 112.1304 -DE/DX = 0.0 ! ! D44 D(3,6,12,19) -68.6391 -DE/DX = 0.0 ! ! D45 D(5,6,12,13) -60.5543 -DE/DX = 0.0 ! ! D46 D(5,6,12,19) 118.6762 -DE/DX = 0.0 ! ! D47 D(5,9,10,14) -3.4717 -DE/DX = 0.0 ! ! D48 D(9,10,14,11) -0.8698 -DE/DX = 0.0 ! ! D49 D(9,10,14,15) 179.508 -DE/DX = 0.0 ! ! D50 D(5,11,14,10) 4.4865 -DE/DX = 0.0 ! ! D51 D(5,11,14,15) -175.9067 -DE/DX = 0.0 ! ! D52 D(30,11,14,10) 124.4997 -DE/DX = 0.0 ! ! D53 D(30,11,14,15) -55.8935 -DE/DX = 0.0 ! ! D54 D(31,11,14,10) -112.9646 -DE/DX = 0.0 ! ! D55 D(31,11,14,15) 66.6422 -DE/DX = 0.0 ! ! D56 D(6,12,13,16) 178.4353 -DE/DX = 0.0 ! ! D57 D(6,12,13,32) -1.762 -DE/DX = 0.0 ! ! D58 D(19,12,13,16) -0.7841 -DE/DX = 0.0 ! ! D59 D(19,12,13,32) 179.0186 -DE/DX = 0.0 ! ! D60 D(6,12,19,18) -179.2847 -DE/DX = 0.0 ! ! D61 D(6,12,19,25) 1.9859 -DE/DX = 0.0 ! ! D62 D(13,12,19,18) -0.074 -DE/DX = 0.0 ! ! D63 D(13,12,19,25) -178.8034 -DE/DX = 0.0 ! ! D64 D(12,13,16,17) 1.0386 -DE/DX = 0.0 ! ! D65 D(12,13,16,26) -178.4572 -DE/DX = 0.0 ! ! D66 D(32,13,16,17) -178.7608 -DE/DX = 0.0 ! ! D67 D(32,13,16,26) 1.7435 -DE/DX = 0.0 ! ! D68 D(10,14,15,20) 179.0259 -DE/DX = 0.0 ! ! D69 D(10,14,15,24) -0.738 -DE/DX = 0.0 ! ! D70 D(11,14,15,20) -0.5489 -DE/DX = 0.0 ! ! D71 D(11,14,15,24) 179.6872 -DE/DX = 0.0 ! ! D72 D(14,15,20,21) -179.8046 -DE/DX = 0.0 ! ! D73 D(14,15,20,35) 0.0337 -DE/DX = 0.0 ! ! D74 D(24,15,20,21) -0.0365 -DE/DX = 0.0 ! ! D75 D(24,15,20,35) 179.8017 -DE/DX = 0.0 ! ! D76 D(14,15,24,23) 179.7835 -DE/DX = 0.0 ! ! D77 D(14,15,24,39) -0.0968 -DE/DX = 0.0 ! ! D78 D(20,15,24,23) 0.0162 -DE/DX = 0.0 ! ! D79 D(20,15,24,39) -179.8641 -DE/DX = 0.0 ! ! D80 D(13,16,17,18) -0.4634 -DE/DX = 0.0 ! ! D81 D(13,16,17,33) 179.3183 -DE/DX = 0.0 ! ! D82 D(26,16,17,18) 179.0284 -DE/DX = 0.0 ! ! D83 D(26,16,17,33) -1.1899 -DE/DX = 0.0 ! ! D84 D(13,16,26,43) 83.6765 -DE/DX = 0.0 ! ! D85 D(13,16,26,44) -156.5433 -DE/DX = 0.0 ! ! D86 D(13,16,26,45) -35.7454 -DE/DX = 0.0 ! ! D87 D(17,16,26,43) -95.8007 -DE/DX = 0.0 ! ! D88 D(17,16,26,44) 23.9794 -DE/DX = 0.0 ! ! D89 D(17,16,26,45) 144.7773 -DE/DX = 0.0 ! ! D90 D(16,17,18,19) -0.3911 -DE/DX = 0.0 ! ! D91 D(16,17,18,34) 179.7179 -DE/DX = 0.0 ! ! D92 D(33,17,18,19) 179.8269 -DE/DX = 0.0 ! ! D93 D(33,17,18,34) -0.0641 -DE/DX = 0.0 ! ! D94 D(17,18,19,12) 0.6541 -DE/DX = 0.0 ! ! D95 D(17,18,19,25) 179.4042 -DE/DX = 0.0 ! ! D96 D(34,18,19,12) -179.4542 -DE/DX = 0.0 ! ! D97 D(34,18,19,25) -0.7041 -DE/DX = 0.0 ! ! D98 D(12,19,25,40) -168.2729 -DE/DX = 0.0 ! ! D99 D(12,19,25,41) -47.7719 -DE/DX = 0.0 ! ! D100 D(12,19,25,42) 71.4469 -DE/DX = 0.0 ! ! D101 D(18,19,25,40) 13.045 -DE/DX = 0.0 ! ! D102 D(18,19,25,41) 133.546 -DE/DX = 0.0 ! ! D103 D(18,19,25,42) -107.2353 -DE/DX = 0.0 ! ! D104 D(15,20,21,22) 0.0143 -DE/DX = 0.0 ! ! D105 D(15,20,21,36) 179.9613 -DE/DX = 0.0 ! ! D106 D(35,20,21,22) -179.8251 -DE/DX = 0.0 ! ! D107 D(35,20,21,36) 0.1218 -DE/DX = 0.0 ! ! D108 D(20,21,22,23) 0.0284 -DE/DX = 0.0 ! ! D109 D(20,21,22,37) 179.9817 -DE/DX = 0.0 ! ! D110 D(36,21,22,23) -179.9182 -DE/DX = 0.0 ! ! D111 D(36,21,22,37) 0.035 -DE/DX = 0.0 ! ! D112 D(21,22,23,24) -0.0488 -DE/DX = 0.0 ! ! D113 D(21,22,23,38) 179.9213 -DE/DX = 0.0 ! ! D114 D(37,22,23,24) 179.9979 -DE/DX = 0.0 ! ! D115 D(37,22,23,38) -0.032 -DE/DX = 0.0 ! ! D116 D(22,23,24,15) 0.0263 -DE/DX = 0.0 ! ! D117 D(22,23,24,39) 179.9046 -DE/DX = 0.0 ! ! D118 D(38,23,24,15) -179.9439 -DE/DX = 0.0 ! ! D119 D(38,23,24,39) -0.0657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521655 -2.477966 -0.228634 2 7 0 2.838033 -2.098207 -0.185816 3 6 0 2.977305 -0.700270 -0.025520 4 8 0 4.033428 -0.116195 0.094344 5 6 0 0.693829 -1.174280 -0.255796 6 7 0 1.699557 -0.167194 0.006602 7 8 0 1.079220 -3.606899 -0.247630 8 6 0 3.965278 -3.014889 -0.188216 9 8 0 0.155311 -1.045237 -1.608068 10 7 0 -1.228382 -0.840515 -1.563262 11 6 0 -0.545038 -1.180630 0.644382 12 6 0 1.433838 1.236794 0.136002 13 6 0 0.872069 1.918103 -0.947440 14 6 0 -1.646122 -0.895984 -0.348002 15 6 0 -3.062198 -0.704202 -0.008745 16 6 0 0.563154 3.279517 -0.863118 17 6 0 0.855197 3.942354 0.333387 18 6 0 1.426230 3.263610 1.408157 19 6 0 1.724238 1.897929 1.344771 20 6 0 -3.490347 -0.790835 1.324771 21 6 0 -4.835055 -0.613268 1.650066 22 6 0 -5.768199 -0.347551 0.648992 23 6 0 -5.350208 -0.260380 -0.683099 24 6 0 -4.011478 -0.436090 -1.012422 25 6 0 2.354391 1.191024 2.518166 26 6 0 -0.075470 3.999005 -2.027165 27 1 0 3.885118 -3.716593 0.646125 28 1 0 3.990191 -3.580087 -1.123014 29 1 0 4.871477 -2.417593 -0.089364 30 1 0 -0.481512 -0.424984 1.432157 31 1 0 -0.677607 -2.165111 1.104950 32 1 0 0.681352 1.369134 -1.862944 33 1 0 0.637211 5.003241 0.426174 34 1 0 1.646966 3.804506 2.324565 35 1 0 -2.774906 -1.000029 2.114035 36 1 0 -5.151219 -0.683905 2.686453 37 1 0 -6.815132 -0.209584 0.902030 38 1 0 -6.073199 -0.054874 -1.466901 39 1 0 -3.681693 -0.371200 -2.043478 40 1 0 2.307298 1.813170 3.415410 41 1 0 1.854407 0.241324 2.738123 42 1 0 3.404537 0.959760 2.312288 43 1 0 -1.163685 3.860480 -2.029523 44 1 0 0.117879 5.074742 -1.985793 45 1 0 0.299303 3.622996 -2.983769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370730 0.000000 3 C 2.306594 1.413973 0.000000 4 O 3.462843 2.331487 1.212809 0.000000 5 C 1.544549 2.335840 2.343496 3.520662 0.000000 6 N 2.329518 2.249881 1.384862 2.336077 1.447261 7 O 1.212683 2.318059 3.478585 4.585772 2.462972 8 C 2.502242 1.452926 2.521908 2.913230 3.754303 9 O 2.412974 3.213805 3.253784 4.336026 1.461264 10 N 3.467734 4.473799 4.480193 5.564076 2.348566 11 C 2.591613 3.602269 3.617515 4.732644 1.531390 12 C 3.733646 3.632845 2.482055 2.930902 2.552331 13 C 4.501563 4.536059 3.483939 3.901009 3.173795 14 C 3.542841 4.645351 4.638790 5.749872 2.358245 15 C 4.919990 6.065256 6.039528 7.120695 3.793382 16 C 5.871108 5.878242 4.729524 4.948777 4.496913 17 C 6.479239 6.378839 5.117237 5.160437 5.152972 18 C 5.971088 5.769144 4.491504 4.466170 4.795834 19 C 4.654578 4.421802 3.193511 3.309475 3.614142 20 C 5.511773 6.636225 6.607724 7.653515 4.489159 21 C 6.885809 8.028187 7.990502 9.017613 5.874998 22 C 7.645316 8.822070 8.778565 9.820033 6.577228 23 C 7.235103 8.406675 8.365010 9.416891 6.127657 24 C 5.949717 7.096598 7.063063 8.126978 4.822584 25 C 4.658310 4.285378 3.230380 3.225353 4.005870 26 C 6.909173 7.003932 5.950563 6.190211 5.521996 27 H 2.808088 2.099449 3.220782 3.645452 4.178653 28 H 2.847500 2.098041 3.244037 3.671835 4.172047 29 H 3.353260 2.060633 2.557570 2.456117 4.361912 30 H 3.314459 4.054243 3.763511 4.719086 2.189077 31 H 2.590960 3.745700 4.096596 5.235765 2.171224 32 H 4.263479 4.414350 3.595825 4.156151 3.008660 33 H 7.561711 7.459806 6.181432 6.152481 6.215308 34 H 6.782624 6.524008 5.252210 5.103037 5.688149 35 H 5.112028 6.164446 6.144549 7.156377 4.204591 36 H 7.499575 8.606876 8.569012 9.560286 6.562155 37 H 8.713551 9.896155 9.848499 10.878986 7.658700 38 H 8.067619 9.231817 9.187259 10.226688 6.965092 39 H 5.899741 6.995734 6.965824 8.009894 4.794365 40 H 5.684201 5.343161 4.313500 4.210873 5.000589 41 H 4.038182 3.871736 3.128134 3.444637 3.509192 42 H 4.671134 3.989061 2.898891 2.544103 4.300828 43 H 7.115486 7.410732 6.477983 6.880025 5.652015 44 H 7.880456 7.879743 6.735707 6.826736 6.509599 45 H 6.804899 6.856081 5.883329 6.115555 5.532751 6 7 8 9 10 6 N 0.000000 7 O 3.504430 0.000000 8 C 3.644285 2.946751 0.000000 9 O 2.400586 3.044095 4.517894 0.000000 10 N 3.389788 3.835205 5.795926 1.399473 0.000000 11 C 2.544017 3.052980 4.939704 2.362700 2.335879 12 C 1.434759 4.871786 4.958842 3.143895 3.780228 13 C 2.437908 5.572997 5.871863 3.119544 3.521521 14 C 3.442447 3.845338 6.000258 2.203452 1.286250 15 C 4.791965 5.063009 7.399791 3.609224 2.407901 16 C 3.731976 6.933101 7.186758 4.407356 4.546919 17 C 4.208101 7.574893 7.638580 5.397699 5.551074 18 C 3.716111 7.075730 6.958069 5.411008 5.720153 19 C 2.460901 5.766708 5.613206 4.454550 4.967263 20 C 5.390881 5.593175 7.926026 4.685839 3.668745 21 C 6.752859 6.895051 9.305532 5.975431 4.835825 22 C 7.497504 7.636388 10.127003 6.377229 5.074151 23 C 7.084035 7.261293 9.726793 5.637579 4.254490 24 C 5.807464 6.046002 8.423666 4.252997 2.865764 25 C 2.929422 5.682936 5.254442 5.182916 5.798402 26 C 4.964287 7.896191 8.300848 5.066880 4.996536 27 H 4.217096 2.946845 1.093133 5.111653 6.269059 28 H 4.262731 3.039863 1.092666 4.622450 5.910379 29 H 3.890319 3.977526 1.089830 5.141211 6.470536 30 H 2.618344 3.922009 5.395105 3.167527 3.114967 31 H 3.293774 2.644743 4.893953 3.050956 3.029400 32 H 2.625309 5.246756 5.727874 2.484123 2.935889 33 H 5.295093 8.647768 8.703097 6.399566 6.448859 34 H 4.598926 7.865587 7.628420 6.419552 6.705151 35 H 5.015547 5.218000 7.402034 4.737327 3.992455 36 H 7.374396 7.481384 9.839092 6.836133 5.785607 37 H 8.561747 8.670886 11.192659 7.455600 6.139015 38 H 7.911988 8.078404 10.543612 6.308334 4.909049 39 H 5.762144 6.030018 8.301040 3.920013 2.543540 40 H 3.988879 6.656064 6.248613 6.167404 6.658097 41 H 2.766238 4.931983 4.860263 4.840614 5.401471 42 H 3.081099 5.728408 4.729142 5.472355 6.302763 43 H 5.344728 7.997970 8.773105 5.097394 4.724504 44 H 5.826597 8.905969 9.136514 6.131739 6.081219 45 H 5.026785 7.769563 8.081832 4.868848 4.926926 11 12 13 14 15 11 C 0.000000 12 C 3.165176 0.000000 13 C 3.760883 1.397717 0.000000 14 C 1.509382 3.777453 3.823571 0.000000 15 C 2.643795 4.899261 4.820383 1.468724 0.000000 16 C 4.836689 2.434964 1.398566 4.751952 5.453729 17 C 5.319995 2.773777 2.395495 5.489117 6.087161 18 C 4.921435 2.392994 2.768813 5.461288 6.156065 19 C 3.888147 1.408032 2.445574 4.693693 5.613650 20 C 3.047903 5.456377 5.615333 2.492066 1.403240 21 C 4.442695 6.709257 6.762111 3.773791 2.429597 22 C 5.289182 7.392066 7.195481 4.276248 2.807536 23 C 5.069391 6.995408 6.597908 3.773134 2.426256 24 C 3.913508 5.811100 5.421760 2.499573 1.407261 25 C 4.188377 2.554255 3.838795 5.345523 6.270295 26 C 5.846904 3.819307 2.528594 5.408091 5.925768 27 H 5.104644 5.550229 6.585417 6.287984 7.600563 28 H 5.426729 5.596642 6.323259 6.290713 7.697305 29 H 5.604204 5.022221 5.960690 6.697857 8.116983 30 H 1.093447 2.847822 3.603432 2.178790 2.968856 31 H 1.094943 4.119468 4.825603 2.158651 3.010124 32 H 3.780479 2.139984 1.084383 3.583705 4.663792 33 H 6.299650 3.860691 3.385269 6.372896 6.815401 34 H 5.699077 3.380588 3.855515 6.331007 6.924523 35 H 2.676716 5.160380 5.584672 2.710463 2.162463 36 H 5.062972 7.318255 7.500375 4.640970 3.410060 37 H 6.350070 8.409775 8.187836 5.362126 3.893413 38 H 6.023737 7.784170 7.238731 4.643104 3.407928 39 H 4.209320 5.788301 5.213344 2.700664 2.152859 40 H 4.977676 3.442334 4.594057 6.093629 6.847882 41 H 3.487556 2.817601 4.166528 4.803264 5.710719 42 H 4.791902 2.949004 4.237646 6.002506 7.069274 43 H 5.739798 4.280228 3.014635 5.067958 5.340807 44 H 6.818135 4.578603 3.407543 6.437672 6.886059 45 H 6.078751 4.088287 2.716865 5.581498 6.234990 16 17 18 19 20 16 C 0.000000 17 C 1.398666 0.000000 18 C 2.429783 1.393521 0.000000 19 C 2.851610 2.440861 1.399254 0.000000 20 C 6.146991 6.501514 6.373242 5.867005 0.000000 21 C 7.114108 7.407179 7.368337 7.030195 1.394843 22 C 7.451720 7.897611 8.085581 7.852572 2.416979 23 C 6.894282 7.563284 7.919089 7.669311 2.787832 24 C 5.895362 6.683300 7.008256 6.625891 2.420721 25 C 4.359290 3.819772 2.527690 1.507867 6.285930 26 C 1.510136 2.538023 3.820648 4.361585 6.770482 27 H 7.890426 8.242433 7.439762 6.056431 7.963548 28 H 7.672437 8.278672 7.734139 6.421305 8.350450 29 H 7.184526 7.533801 6.810901 5.530424 8.635174 30 H 4.481400 4.697630 4.152804 3.204511 3.032898 31 H 5.920875 6.343968 5.830016 4.725956 3.138226 32 H 2.159441 3.387559 3.852790 3.414187 5.677153 33 H 2.153829 1.087018 2.147826 3.415906 7.170462 34 H 3.407577 2.147251 1.086782 2.144995 6.964821 35 H 6.190364 6.385570 6.027141 5.406683 1.085613 36 H 7.807831 7.938276 7.776873 7.465781 2.150374 37 H 8.350370 8.740475 8.957639 8.806729 3.401582 38 H 7.451436 8.198874 8.690209 8.515806 3.873783 39 H 5.721863 6.696239 7.156571 6.771504 3.399678 40 H 4.847475 4.017572 2.628521 2.152833 6.690613 41 H 4.885376 4.525351 3.329619 2.168574 5.623995 42 H 4.851590 4.394433 3.168418 2.153985 7.181866 43 H 2.163329 3.109009 4.345292 4.855674 6.188649 44 H 2.163678 2.684127 4.063358 4.874955 7.640950 45 H 2.164429 3.378540 4.548421 4.872633 7.239259 21 22 23 24 25 21 C 0.000000 22 C 1.394099 0.000000 23 C 2.415279 1.398850 0.000000 24 C 2.792581 2.419546 1.389793 0.000000 25 C 7.463056 8.475700 8.468501 7.459010 0.000000 26 C 7.579495 7.646014 6.911710 6.015973 5.869328 27 H 9.310206 10.224333 9.950050 8.710264 5.471048 28 H 9.714780 10.431465 9.922551 8.597886 6.220734 29 H 10.024868 10.864297 10.463696 9.147966 5.114397 30 H 4.363058 5.344942 5.310895 4.293804 3.439948 31 H 4.470989 5.424532 5.353347 4.311319 4.738548 32 H 6.833879 7.131167 6.358228 5.099498 4.693070 33 H 7.936547 8.349245 8.048936 7.298369 4.675268 34 H 7.873263 8.662089 8.633063 7.818959 2.714447 35 H 2.146873 3.395862 3.873399 3.409086 5.592291 36 H 1.085839 2.155237 3.401890 3.878414 7.738078 37 H 2.154814 1.085879 2.158985 3.402485 9.415612 38 H 3.400042 2.157704 1.085953 2.145360 9.405173 39 H 3.876997 3.406385 2.155656 1.084457 7.725506 40 H 7.747080 8.805421 8.929434 8.036902 1.092854 41 H 6.831040 7.925615 7.991430 6.995290 1.095580 42 H 8.414501 9.413538 9.333094 8.246173 1.094841 43 H 6.858043 6.788483 6.026716 5.254039 6.339111 44 H 8.372842 8.425512 7.749871 6.954733 6.353810 45 H 8.110486 8.110288 7.231228 6.240611 6.356820 26 27 28 29 30 26 C 0.000000 27 H 9.075417 0.000000 28 H 8.648105 1.777506 0.000000 29 H 8.330672 1.789203 1.787873 0.000000 30 H 5.630583 5.524490 6.039842 5.911007 0.000000 31 H 6.940392 4.841082 5.362305 5.681766 1.781449 32 H 2.741526 6.513383 5.999225 5.919632 3.927952 33 H 2.745046 9.307673 9.344301 8.559414 5.632865 34 H 4.684247 8.024551 8.479901 7.412088 4.818236 35 H 7.030422 7.341008 7.931061 8.082799 2.460750 36 H 8.361284 9.747590 10.318201 10.543494 4.842155 37 H 8.468498 11.263212 11.498525 11.934613 6.359417 38 H 7.260894 10.818555 10.668514 11.281223 6.309397 39 H 5.666022 8.699554 8.366720 9.009051 4.724838 40 H 6.330647 6.382533 7.246836 6.062822 4.089020 41 H 6.368090 4.915826 5.837219 4.916018 2.757903 42 H 6.338636 4.987518 5.723155 4.396176 4.218237 43 H 1.097000 9.490076 9.096495 8.921973 5.551017 44 H 1.093758 9.920013 9.520780 9.073491 6.502972 45 H 1.094042 8.938890 8.304785 8.109936 6.041210 31 32 33 34 35 31 H 0.000000 32 H 4.811035 0.000000 33 H 7.319478 4.295200 0.000000 34 H 6.521306 4.939502 2.461800 0.000000 35 H 2.602755 5.777112 7.108493 6.533057 0.000000 36 H 4.970747 7.676644 8.423682 8.154269 2.464642 37 H 6.444725 8.144612 9.106997 9.473311 4.291525 38 H 6.338765 6.914377 8.613818 9.427140 4.959350 39 H 4.706937 4.700800 7.323710 8.056732 4.301465 40 H 5.484032 5.540929 4.679880 2.364615 5.952854 41 H 3.856070 4.880352 5.431623 3.593095 4.833321 42 H 5.280756 5.001588 5.250262 3.343918 6.485800 43 H 6.809474 3.104628 3.252626 5.182757 6.587082 44 H 7.912077 3.750217 2.468279 4.746661 7.879063 45 H 7.153612 2.545997 3.694180 5.479740 7.537289 36 37 38 39 40 36 H 0.000000 37 H 2.485509 0.000000 38 H 4.300707 2.487214 0.000000 39 H 4.962815 4.303554 2.480283 0.000000 40 H 7.899129 9.676122 9.877210 8.392792 0.000000 41 H 7.066648 8.873301 8.978692 7.340797 1.770460 42 H 8.720241 10.382573 10.253742 8.423705 1.774576 43 H 7.667613 7.556340 6.304749 4.924193 6.773958 44 H 9.096993 9.183151 8.056776 6.640660 6.678653 45 H 8.967106 8.966788 7.512416 5.717174 6.946726 41 42 43 44 45 41 H 0.000000 42 H 1.760792 0.000000 43 H 6.703553 6.937878 0.000000 44 H 6.978026 6.797698 1.765999 0.000000 45 H 6.825987 6.692048 1.762759 1.770999 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 1.491144 -2.497479 -0.230298 2 7 0 2.812176 -2.132135 -0.212997 3 6 0 2.969542 -0.734213 -0.070272 4 8 0 4.033895 -0.160818 0.026049 5 6 0 0.677492 -1.184918 -0.258274 6 7 0 1.698479 -0.186463 -0.023252 7 8 0 1.035968 -3.621496 -0.229772 8 6 0 3.928998 -3.061429 -0.223666 9 8 0 0.118405 -1.064359 -1.602960 10 7 0 -1.262016 -0.843594 -1.537950 11 6 0 -0.546490 -1.167636 0.661903 12 6 0 1.450495 1.221739 0.095088 13 6 0 0.878680 1.897648 -0.986480 14 6 0 -1.660424 -0.881288 -0.315538 15 6 0 -3.068552 -0.669931 0.044533 16 6 0 0.586300 3.263283 -0.912042 17 6 0 0.905194 3.935611 0.272250 18 6 0 1.486157 3.262069 1.344969 19 6 0 1.767928 1.892515 1.291687 20 6 0 -3.475780 -0.737397 1.385688 21 6 0 -4.812940 -0.541207 1.730797 22 6 0 -5.759318 -0.275771 0.742151 23 6 0 -5.362217 -0.207637 -0.597421 24 6 0 -4.031080 -0.401946 -0.946480 25 6 0 2.409300 1.191210 2.462360 26 6 0 -0.063250 3.977366 -2.073370 27 1 0 3.854711 -3.753177 0.619486 28 1 0 3.932359 -3.636887 -1.152512 29 1 0 4.843259 -2.473352 -0.146065 30 1 0 -0.461720 -0.404330 1.440236 31 1 0 -0.682420 -2.145554 1.135294 32 1 0 0.666949 1.341054 -1.892713 33 1 0 0.700530 4.999822 0.356959 34 1 0 1.727827 3.810263 2.251707 35 1 0 -2.749897 -0.946141 2.165479 36 1 0 -5.112884 -0.597134 2.772888 37 1 0 -6.800382 -0.123307 1.010618 38 1 0 -6.095600 -0.002436 -1.371588 39 1 0 -3.717494 -0.351862 -1.983399 40 1 0 2.383782 1.823455 3.353396 41 1 0 1.902479 0.249621 2.700769 42 1 0 3.453312 0.945932 2.242011 43 1 0 -1.152827 3.851090 -2.056557 44 1 0 0.142665 5.051239 -2.046901 45 1 0 0.291644 3.586898 -3.031761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692278 0.1625464 0.1223654 ********************************************************************** 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 -- -19.20402 -19.14761 -19.13795 -14.39584 -14.39110 Alpha occ. eigenvalues -- -14.38427 -10.33403 -10.31156 -10.30542 -10.24297 Alpha occ. eigenvalues -- -10.23341 -10.23205 -10.22172 -10.21501 -10.20486 Alpha occ. eigenvalues -- -10.20411 -10.20174 -10.20116 -10.20003 -10.19978 Alpha occ. eigenvalues -- -10.19897 -10.19169 -10.19079 -10.19002 -10.18559 Alpha occ. eigenvalues -- -10.18492 -1.11348 -1.08028 -1.05496 -0.98835 Alpha occ. eigenvalues -- -0.94044 -0.88894 -0.86114 -0.85193 -0.80462 Alpha occ. eigenvalues -- -0.78768 -0.76611 -0.75807 -0.75462 -0.72766 Alpha occ. eigenvalues -- -0.72162 -0.67766 -0.66177 -0.64257 -0.63774 Alpha occ. eigenvalues -- -0.61473 -0.60521 -0.60094 -0.58376 -0.56452 Alpha occ. eigenvalues -- -0.54477 -0.51937 -0.50172 -0.49640 -0.48847 Alpha occ. eigenvalues -- -0.48467 -0.47767 -0.47161 -0.46593 -0.46011 Alpha occ. eigenvalues -- -0.44618 -0.44006 -0.43711 -0.43029 -0.42789 Alpha occ. eigenvalues -- -0.42235 -0.42133 -0.41631 -0.41435 -0.41053 Alpha occ. eigenvalues -- -0.40743 -0.40108 -0.39879 -0.38810 -0.38007 Alpha occ. eigenvalues -- -0.37564 -0.37376 -0.35498 -0.35340 -0.35177 Alpha occ. eigenvalues -- -0.34826 -0.34450 -0.31512 -0.30679 -0.28820 Alpha occ. eigenvalues -- -0.28347 -0.27572 -0.27147 -0.26158 -0.24591 Alpha occ. eigenvalues -- -0.23662 -0.23188 Alpha virt. eigenvalues -- -0.05002 -0.02818 -0.01268 -0.01048 -0.00309 Alpha virt. eigenvalues -- 0.03633 0.05688 0.08153 0.08601 0.09862 Alpha virt. eigenvalues -- 0.10916 0.11112 0.11576 0.12006 0.12555 Alpha virt. eigenvalues -- 0.12964 0.13942 0.14568 0.14909 0.15209 Alpha virt. eigenvalues -- 0.15581 0.16164 0.16438 0.16908 0.17288 Alpha virt. eigenvalues -- 0.17534 0.18075 0.18398 0.19343 0.19558 Alpha virt. eigenvalues -- 0.19832 0.21784 0.22632 0.22844 0.24133 Alpha virt. eigenvalues -- 0.24266 0.25273 0.25710 0.27855 0.29201 Alpha virt. eigenvalues -- 0.29522 0.30128 0.30912 0.32152 0.32392 Alpha virt. eigenvalues -- 0.33462 0.34914 0.35818 0.36692 0.37880 Alpha virt. eigenvalues -- 0.38320 0.39536 0.43547 0.45085 0.46357 Alpha virt. eigenvalues -- 0.47766 0.48251 0.48481 0.48973 0.50244 Alpha virt. eigenvalues -- 0.50762 0.51410 0.52454 0.52674 0.53048 Alpha virt. eigenvalues -- 0.53618 0.54035 0.55299 0.55497 0.56031 Alpha virt. eigenvalues -- 0.56297 0.57269 0.57591 0.58277 0.58563 Alpha virt. eigenvalues -- 0.58933 0.59362 0.59719 0.60501 0.60820 Alpha virt. eigenvalues -- 0.60846 0.61197 0.62001 0.63264 0.63828 Alpha virt. eigenvalues -- 0.64184 0.64638 0.65228 0.65941 0.66898 Alpha virt. eigenvalues -- 0.67640 0.68799 0.69748 0.70623 0.71016 Alpha virt. eigenvalues -- 0.71762 0.72508 0.73197 0.73941 0.74682 Alpha virt. eigenvalues -- 0.75073 0.76104 0.76820 0.77944 0.78775 Alpha virt. eigenvalues -- 0.79857 0.80517 0.80638 0.80934 0.81331 Alpha virt. eigenvalues -- 0.81647 0.82230 0.82450 0.83987 0.84528 Alpha virt. eigenvalues -- 0.84817 0.84972 0.85503 0.86355 0.87323 Alpha virt. eigenvalues -- 0.88000 0.88378 0.88928 0.89416 0.89636 Alpha virt. eigenvalues -- 0.90575 0.90649 0.92325 0.93158 0.93705 Alpha virt. eigenvalues -- 0.94225 0.95121 0.96044 0.96900 0.98081 Alpha virt. eigenvalues -- 0.99217 1.00510 1.01464 1.01608 1.03351 Alpha virt. eigenvalues -- 1.04288 1.05440 1.05701 1.07030 1.07857 Alpha virt. eigenvalues -- 1.09718 1.10751 1.10832 1.12514 1.13357 Alpha virt. eigenvalues -- 1.13887 1.15214 1.16148 1.16953 1.17400 Alpha virt. eigenvalues -- 1.18725 1.19637 1.20602 1.22317 1.24454 Alpha virt. eigenvalues -- 1.24828 1.25257 1.28144 1.29289 1.29735 Alpha virt. eigenvalues -- 1.30094 1.31606 1.32365 1.33220 1.34473 Alpha virt. eigenvalues -- 1.35633 1.36882 1.38031 1.39291 1.39633 Alpha virt. eigenvalues -- 1.40833 1.40957 1.41207 1.41747 1.43864 Alpha virt. eigenvalues -- 1.44187 1.45405 1.46561 1.49687 1.50144 Alpha virt. eigenvalues -- 1.52645 1.54102 1.57274 1.58218 1.60152 Alpha virt. eigenvalues -- 1.61540 1.64629 1.66727 1.68019 1.68580 Alpha virt. eigenvalues -- 1.69025 1.71106 1.71856 1.72894 1.72975 Alpha virt. eigenvalues -- 1.73800 1.75183 1.76455 1.76870 1.77317 Alpha virt. eigenvalues -- 1.78188 1.78677 1.79942 1.80365 1.81654 Alpha virt. eigenvalues -- 1.82852 1.83490 1.84556 1.84810 1.85723 Alpha virt. eigenvalues -- 1.86312 1.86882 1.87868 1.88248 1.88683 Alpha virt. eigenvalues -- 1.89417 1.91598 1.91612 1.92816 1.93153 Alpha virt. eigenvalues -- 1.93662 1.95423 1.95686 1.96246 1.96365 Alpha virt. eigenvalues -- 1.98080 1.98588 1.99161 1.99556 2.00286 Alpha virt. eigenvalues -- 2.01246 2.01875 2.02817 2.03728 2.04103 Alpha virt. eigenvalues -- 2.04642 2.04804 2.05950 2.07377 2.08176 Alpha virt. eigenvalues -- 2.09282 2.09703 2.10239 2.10848 2.11391 Alpha virt. eigenvalues -- 2.12656 2.12704 2.13674 2.15538 2.15999 Alpha virt. eigenvalues -- 2.16373 2.18125 2.19388 2.19965 2.22685 Alpha virt. eigenvalues -- 2.24102 2.25952 2.27103 2.27577 2.29015 Alpha virt. eigenvalues -- 2.29608 2.30569 2.30794 2.31842 2.32774 Alpha 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-0.009347 -0.000201 0.000000 0.000000 27 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.027782 -0.000027 0.000000 -0.000003 0.001037 -0.000001 31 H 0.540207 -0.000014 0.000000 0.000000 0.000719 -0.000001 32 H -0.000014 0.587991 -0.000171 0.000017 0.000000 0.000000 33 H 0.000000 -0.000171 0.638131 -0.005843 0.000000 0.000000 34 H 0.000000 0.000017 -0.005843 0.635269 0.000000 0.000000 35 H 0.000719 0.000000 0.000000 0.000000 0.632095 -0.006015 36 H -0.000001 0.000000 0.000000 0.000000 -0.006015 0.621306 37 H 0.000000 0.000000 0.000000 0.000000 -0.000184 -0.005963 38 H 0.000000 0.000000 0.000000 0.000000 0.000017 -0.000188 39 H -0.000005 0.000003 0.000000 0.000000 -0.000163 0.000015 40 H 0.000000 0.000002 -0.000012 0.006365 0.000000 0.000000 41 H -0.000010 -0.000003 0.000003 0.000060 0.000000 0.000000 42 H 0.000000 0.000001 0.000002 0.000377 0.000000 0.000000 43 H 0.000000 0.000743 0.000432 0.000003 0.000000 0.000000 44 H 0.000000 0.000028 0.005084 -0.000003 0.000000 0.000000 45 H 0.000000 0.003701 0.000049 0.000003 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 0.000000 0.000000 -0.000001 0.000271 -0.000033 2 N 0.000000 0.000000 0.000000 0.000001 0.000019 0.000062 3 C 0.000000 0.000000 0.000000 0.000034 0.000609 0.002256 4 O 0.000000 0.000000 0.000000 0.000121 -0.000618 0.010624 5 C 0.000000 0.000000 0.000032 0.000013 0.000160 -0.000024 6 N 0.000000 0.000000 0.000000 0.000267 0.006274 -0.002302 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 -0.000013 0.000018 9 O 0.000000 0.000000 -0.000214 0.000000 0.000008 -0.000001 10 N 0.000000 -0.000002 0.013396 0.000000 0.000000 0.000000 11 C 0.000000 0.000001 0.000348 -0.000001 0.000340 0.000034 12 C 0.000000 0.000000 0.000000 0.004303 -0.008264 -0.002255 13 C 0.000000 0.000000 -0.000001 -0.000210 -0.000010 -0.000151 14 C 0.000006 -0.000218 -0.014104 0.000000 0.000042 -0.000001 15 C 0.000618 0.003246 -0.036814 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000024 0.000029 0.000042 17 C 0.000000 0.000000 0.000000 0.000080 -0.000220 -0.000201 18 C 0.000000 0.000000 0.000000 -0.004952 0.002722 -0.001092 19 C 0.000000 0.000000 0.000000 -0.025984 -0.027534 -0.023454 20 C 0.004907 0.000967 0.005525 0.000000 0.000000 0.000000 21 C -0.040998 0.004482 0.000300 0.000000 0.000000 0.000000 22 C 0.370171 -0.041386 0.004479 0.000000 0.000000 0.000000 23 C -0.041180 0.367434 -0.042077 0.000000 0.000000 0.000000 24 C 0.004655 -0.035092 0.370321 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.367796 0.366226 0.368728 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000001 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000004 30 H 0.000000 0.000000 -0.000008 -0.000023 0.000805 0.000028 31 H 0.000000 0.000000 -0.000005 0.000000 -0.000010 0.000000 32 H 0.000000 0.000000 0.000003 0.000002 -0.000003 0.000001 33 H 0.000000 0.000000 0.000000 -0.000012 0.000003 0.000002 34 H 0.000000 0.000000 0.000000 0.006365 0.000060 0.000377 35 H -0.000184 0.000017 -0.000163 0.000000 0.000000 0.000000 36 H -0.005963 -0.000188 0.000015 0.000000 0.000000 0.000000 37 H 0.622053 -0.005893 -0.000161 0.000000 0.000000 0.000000 38 H -0.005893 0.617776 -0.005438 0.000000 0.000000 0.000000 39 H -0.000161 -0.005438 0.585573 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.599433 -0.029808 -0.025223 41 H 0.000000 0.000000 0.000000 -0.029808 0.618672 -0.033460 42 H 0.000000 0.000000 0.000000 -0.025223 -0.033460 0.549036 43 H 0.000000 0.000000 0.000001 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 43 44 45 1 C 0.000000 0.000000 0.000000 2 N 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.000001 4 O 0.000000 0.000000 0.000000 5 C -0.000002 0.000000 0.000001 6 N 0.000003 0.000001 -0.000004 7 O 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 O -0.000001 0.000000 -0.000002 10 N 0.000011 0.000000 -0.000002 11 C 0.000001 0.000000 0.000000 12 C -0.000162 -0.000147 0.000148 13 C -0.002673 0.002873 -0.003284 14 C 0.000001 0.000000 0.000001 15 C 0.000000 0.000000 0.000000 16 C -0.026480 -0.028162 -0.027705 17 C -0.001133 -0.003852 0.002580 18 C -0.000168 0.000205 -0.000206 19 C 0.000031 -0.000012 0.000007 20 C 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 24 C 0.000002 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 26 C 0.373011 0.374095 0.375647 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 0.000001 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 32 H 0.000743 0.000028 0.003701 33 H 0.000432 0.005084 0.000049 34 H 0.000003 -0.000003 0.000003 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 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 43 H 0.588255 -0.030747 -0.030971 44 H -0.030747 0.596098 -0.028052 45 H -0.030971 -0.028052 0.585910 Mulliken atomic charges: 1 1 C 0.595422 2 N -0.529666 3 C 0.803485 4 O -0.506191 5 C 0.386117 6 N -0.619974 7 O -0.484742 8 C -0.183878 9 O -0.398059 10 N -0.196012 11 C -0.293871 12 C 0.180335 13 C -0.112004 14 C 0.261082 15 C 0.108238 16 C 0.104533 17 C -0.102758 18 C -0.141056 19 C 0.143232 20 C -0.134264 21 C -0.090744 22 C -0.077999 23 C -0.092189 24 C -0.103128 25 C -0.389332 26 C -0.379815 27 H 0.140038 28 H 0.145265 29 H 0.155870 30 H 0.150525 31 H 0.164993 32 H 0.117003 33 H 0.079981 34 H 0.082541 35 H 0.086747 36 H 0.091935 37 H 0.091969 38 H 0.094294 39 H 0.118992 40 H 0.107776 41 H 0.103698 42 H 0.156994 43 H 0.129842 44 H 0.112591 45 H 0.122181 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.595422 2 N -0.529666 3 C 0.803485 4 O -0.506191 5 C 0.386117 6 N -0.619974 7 O -0.484742 8 C 0.257296 9 O -0.398059 10 N -0.196012 11 C 0.021648 12 C 0.180335 13 C 0.004999 14 C 0.261082 15 C 0.108238 16 C 0.104533 17 C -0.022777 18 C -0.058515 19 C 0.143232 20 C -0.047516 21 C 0.001191 22 C 0.013970 23 C 0.002105 24 C 0.015864 25 C -0.020864 26 C -0.015200 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 9214.9778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9458 Y= 1.6028 Z= 2.8477 Tot= 3.8032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.2632 YY= -149.9442 ZZ= -143.0521 XY= -9.3611 XZ= -0.7145 YZ= -4.4427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4900 YY= -5.1910 ZZ= 1.7011 XY= -9.3611 XZ= -0.7145 YZ= -4.4427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -86.9188 YYY= 52.6792 ZZZ= 7.3988 XYY= 44.9737 XXY= -52.6478 XXZ= 4.0251 XZZ= 4.4518 YZZ= 1.9338 YYZ= 1.0944 XYZ= 14.5322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6623.8807 YYYY= -3912.2458 ZZZZ= -1304.9841 XXXY= -283.7061 XXXZ= -31.1786 YYYX= -104.3629 YYYZ= -2.1985 ZZZX= -18.7917 ZZZY= -0.2157 XXYY= -1799.2932 XXZZ= -1305.2734 YYZZ= -839.2735 XXYZ= 14.0959 YYXZ= 17.0950 ZZXY= 0.7413 N-N= 2.319096888222D+03 E-N=-7.343321983467D+03 KE= 1.152700109563D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C20H19N3O3\SCAN-USER-1\04- Feb-2013\0\\# b3lyp/6-31g(d,p) OPT FREQ\\[Opt Freq of lit 2]\\0,1\C,1. 5216546605,-2.4779659303,-0.2286343334\N,2.8380327073,-2.0982069278,-0 .1858156258\C,2.9773050432,-0.7002698629,-0.0255198375\O,4.0334281744, -0.1161951433,0.0943436282\C,0.6938290341,-1.1742796659,-0.2557963279\ N,1.699556935,-0.1671937868,0.0066022699\O,1.0792199475,-3.6068994979, -0.2476301959\C,3.9652782657,-3.0148886483,-0.188215747\O,0.1553105512 ,-1.0452366604,-1.6080677474\N,-1.2283823931,-0.840515168,-1.563261989 6\C,-0.5450382966,-1.1806302131,0.6443823881\C,1.4338377048,1.23679416 85,0.1360017011\C,0.8720692474,1.9181032454,-0.9474402146\C,-1.6461215 839,-0.8959835564,-0.3480021836\C,-3.0621983357,-0.7042022713,-0.00874 49341\C,0.5631542122,3.2795173649,-0.8631178411\C,0.8551974434,3.94235 41272,0.3333874984\C,1.426230088,3.2636102098,1.4081574588\C,1.7242380 041,1.8979285542,1.3447711764\C,-3.4903470564,-0.7908350924,1.32477096 92\C,-4.8350549784,-0.6132679765,1.6500657837\C,-5.7681986385,-0.34755 05888,0.6489919148\C,-5.3502078114,-0.2603795143,-0.683099467\C,-4.011 477829,-0.4360898986,-1.0124215223\C,2.3543907809,1.1910240526,2.51816 59402\C,-0.0754696964,3.9990048904,-2.0271654458\H,3.8851179477,-3.716 5930417,0.6461246842\H,3.9901906203,-3.5800866786,-1.1230144742\H,4.87 14771561,-2.4175933459,-0.0893644027\H,-0.4815115791,-0.4249841735,1.4 321574054\H,-0.6776066462,-2.165111277,1.1049498577\H,0.6813523306,1.3 69134333,-1.8629442065\H,0.6372113503,5.003240791,0.4261736777\H,1.646 9657124,3.8045062131,2.324565051\H,-2.7749061806,-1.0000291729,2.11403 50004\H,-5.1512187843,-0.6839049362,2.6864527798\H,-6.8151318888,-0.20 95839259,0.9020296525\H,-6.0731987479,-0.0548735243,-1.4669012066\H,-3 .6816930679,-0.3712000735,-2.0434782286\H,2.3072983228,1.813169529,3.4 154101404\H,1.8544074778,0.2413235165,2.7381233009\H,3.4045371883,0.95 97604025,2.3122876805\H,-1.163685321,3.8604798805,-2.0295228275\H,0.11 78786092,5.0747422185,-1.9857926684\H,0.2993033196,3.6229960554,-2.983 7685317\\Version=EM64L-G09RevC.01\State=1-A\HF=-1163.5306686\RMSD=5.56 6e-09\RMSF=2.019e-06\Dipole=-0.7906615,0.6097753,1.1144337\Quadrupole= 2.7663307,-3.9399953,1.1736646,-6.8251526,-0.5442576,-3.4768041\PG=C01 [X(C20H19N3O3)]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 10 hours 33 minutes 28.9 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 4 21:16:24 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 ------------------- [Opt Freq of lit 2] ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5216546605,-2.4779659303,-0.2286343334 N,0,2.8380327073,-2.0982069278,-0.1858156258 C,0,2.9773050432,-0.7002698629,-0.0255198375 O,0,4.0334281744,-0.1161951433,0.0943436282 C,0,0.6938290341,-1.1742796659,-0.2557963279 N,0,1.699556935,-0.1671937868,0.0066022699 O,0,1.0792199475,-3.6068994979,-0.2476301959 C,0,3.9652782657,-3.0148886483,-0.188215747 O,0,0.1553105512,-1.0452366604,-1.6080677474 N,0,-1.2283823931,-0.840515168,-1.5632619896 C,0,-0.5450382966,-1.1806302131,0.6443823881 C,0,1.4338377048,1.2367941685,0.1360017011 C,0,0.8720692474,1.9181032454,-0.9474402146 C,0,-1.6461215839,-0.8959835564,-0.3480021836 C,0,-3.0621983357,-0.7042022713,-0.0087449341 C,0,0.5631542122,3.2795173649,-0.8631178411 C,0,0.8551974434,3.9423541272,0.3333874984 C,0,1.426230088,3.2636102098,1.4081574588 C,0,1.7242380041,1.8979285542,1.3447711764 C,0,-3.4903470564,-0.7908350924,1.3247709692 C,0,-4.8350549784,-0.6132679765,1.6500657837 C,0,-5.7681986385,-0.3475505888,0.6489919148 C,0,-5.3502078114,-0.2603795143,-0.683099467 C,0,-4.011477829,-0.4360898986,-1.0124215223 C,0,2.3543907809,1.1910240526,2.5181659402 C,0,-0.0754696964,3.9990048904,-2.0271654458 H,0,3.8851179477,-3.7165930417,0.6461246842 H,0,3.9901906203,-3.5800866786,-1.1230144742 H,0,4.8714771561,-2.4175933459,-0.0893644027 H,0,-0.4815115791,-0.4249841735,1.4321574054 H,0,-0.6776066462,-2.165111277,1.1049498577 H,0,0.6813523306,1.369134333,-1.8629442065 H,0,0.6372113503,5.003240791,0.4261736777 H,0,1.6469657124,3.8045062131,2.324565051 H,0,-2.7749061806,-1.0000291729,2.1140350004 H,0,-5.1512187843,-0.6839049362,2.6864527798 H,0,-6.8151318888,-0.2095839259,0.9020296525 H,0,-6.0731987479,-0.0548735243,-1.4669012066 H,0,-3.6816930679,-0.3712000735,-2.0434782286 H,0,2.3072983228,1.813169529,3.4154101404 H,0,1.8544074778,0.2413235165,2.7381233009 H,0,3.4045371883,0.9597604025,2.3122876805 H,0,-1.163685321,3.8604798805,-2.0295228275 H,0,0.1178786092,5.0747422185,-1.9857926684 H,0,0.2993033196,3.6229960554,-2.9837685317 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3707 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5445 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.2127 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.414 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4529 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2128 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.3849 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4473 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.4613 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.5314 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.4348 calculate D2E/DX2 analytically ! ! R12 R(8,27) 1.0931 calculate D2E/DX2 analytically ! ! R13 R(8,28) 1.0927 calculate D2E/DX2 analytically ! ! R14 R(8,29) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3995 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.2863 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.5094 calculate D2E/DX2 analytically ! ! R18 R(11,30) 1.0934 calculate D2E/DX2 analytically ! ! R19 R(11,31) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3977 calculate D2E/DX2 analytically ! ! R21 R(12,19) 1.408 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.3986 calculate D2E/DX2 analytically ! ! R23 R(13,32) 1.0844 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.4687 calculate D2E/DX2 analytically ! ! R25 R(15,20) 1.4032 calculate D2E/DX2 analytically ! ! R26 R(15,24) 1.4073 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3987 calculate D2E/DX2 analytically ! ! R28 R(16,26) 1.5101 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3935 calculate D2E/DX2 analytically ! ! R30 R(17,33) 1.087 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.3993 calculate D2E/DX2 analytically ! ! R32 R(18,34) 1.0868 calculate D2E/DX2 analytically ! ! R33 R(19,25) 1.5079 calculate D2E/DX2 analytically ! ! R34 R(20,21) 1.3948 calculate D2E/DX2 analytically ! ! R35 R(20,35) 1.0856 calculate D2E/DX2 analytically ! ! R36 R(21,22) 1.3941 calculate D2E/DX2 analytically ! ! R37 R(21,36) 1.0858 calculate D2E/DX2 analytically ! ! R38 R(22,23) 1.3989 calculate D2E/DX2 analytically ! ! R39 R(22,37) 1.0859 calculate D2E/DX2 analytically ! ! R40 R(23,24) 1.3898 calculate D2E/DX2 analytically ! ! R41 R(23,38) 1.086 calculate D2E/DX2 analytically ! ! R42 R(24,39) 1.0845 calculate D2E/DX2 analytically ! ! R43 R(25,40) 1.0929 calculate D2E/DX2 analytically ! ! R44 R(25,41) 1.0956 calculate D2E/DX2 analytically ! ! R45 R(25,42) 1.0948 calculate D2E/DX2 analytically ! ! R46 R(26,43) 1.097 calculate D2E/DX2 analytically ! ! R47 R(26,44) 1.0938 calculate D2E/DX2 analytically ! ! R48 R(26,45) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.3449 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 127.5012 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 126.1533 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.8415 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.7665 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 123.198 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.9669 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 106.9967 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 128.0088 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 102.2221 calculate D2E/DX2 analytically ! ! A11 A(1,5,9) 106.7581 calculate D2E/DX2 analytically ! ! A12 A(1,5,11) 114.8188 calculate D2E/DX2 analytically ! ! A13 A(6,5,9) 111.2496 calculate D2E/DX2 analytically ! ! A14 A(6,5,11) 117.2895 calculate D2E/DX2 analytically ! ! A15 A(9,5,11) 104.2532 calculate D2E/DX2 analytically ! ! A16 A(3,6,5) 111.6605 calculate D2E/DX2 analytically ! ! A17 A(3,6,12) 123.3426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 124.6516 calculate D2E/DX2 analytically ! ! A19 A(2,8,27) 110.2946 calculate D2E/DX2 analytically ! ! A20 A(2,8,28) 110.2096 calculate D2E/DX2 analytically ! ! A21 A(2,8,29) 107.4086 calculate D2E/DX2 analytically ! ! A22 A(27,8,28) 108.8209 calculate D2E/DX2 analytically ! ! A23 A(27,8,29) 110.0938 calculate D2E/DX2 analytically ! ! A24 A(28,8,29) 110.007 calculate D2E/DX2 analytically ! ! A25 A(5,9,10) 110.3445 calculate D2E/DX2 analytically ! ! A26 A(9,10,14) 110.1849 calculate D2E/DX2 analytically ! ! A27 A(5,11,14) 101.7059 calculate D2E/DX2 analytically ! ! A28 A(5,11,30) 111.9396 calculate D2E/DX2 analytically ! ! A29 A(5,11,31) 110.4219 calculate D2E/DX2 analytically ! ! A30 A(14,11,30) 112.6895 calculate D2E/DX2 analytically ! ! A31 A(14,11,31) 110.9647 calculate D2E/DX2 analytically ! ! A32 A(30,11,31) 108.9862 calculate D2E/DX2 analytically ! ! A33 A(6,12,13) 118.7845 calculate D2E/DX2 analytically ! ! A34 A(6,12,19) 119.9143 calculate D2E/DX2 analytically ! ! A35 A(13,12,19) 121.2967 calculate D2E/DX2 analytically ! ! A36 A(12,13,16) 121.1002 calculate D2E/DX2 analytically ! ! A37 A(12,13,32) 118.5777 calculate D2E/DX2 analytically ! ! A38 A(16,13,32) 120.3218 calculate D2E/DX2 analytically ! ! A39 A(10,14,11) 113.1041 calculate D2E/DX2 analytically ! ! A40 A(10,14,15) 121.718 calculate D2E/DX2 analytically ! ! A41 A(11,14,15) 125.1767 calculate D2E/DX2 analytically ! ! A42 A(14,15,20) 120.373 calculate D2E/DX2 analytically ! ! A43 A(14,15,24) 120.698 calculate D2E/DX2 analytically ! ! A44 A(20,15,24) 118.9286 calculate D2E/DX2 analytically ! ! A45 A(13,16,17) 117.8252 calculate D2E/DX2 analytically ! ! A46 A(13,16,26) 120.7116 calculate D2E/DX2 analytically ! ! A47 A(17,16,26) 121.4613 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 120.9654 calculate D2E/DX2 analytically ! ! A49 A(16,17,33) 119.5816 calculate D2E/DX2 analytically ! ! A50 A(18,17,33) 119.4526 calculate D2E/DX2 analytically ! ! A51 A(17,18,19) 121.8515 calculate D2E/DX2 analytically ! ! A52 A(17,18,34) 119.4171 calculate D2E/DX2 analytically ! ! A53 A(19,18,34) 118.7314 calculate D2E/DX2 analytically ! ! A54 A(12,19,18) 116.9519 calculate D2E/DX2 analytically ! ! A55 A(12,19,25) 122.2842 calculate D2E/DX2 analytically ! ! A56 A(18,19,25) 120.7515 calculate D2E/DX2 analytically ! ! A57 A(15,20,21) 120.5249 calculate D2E/DX2 analytically ! ! A58 A(15,20,35) 120.1137 calculate D2E/DX2 analytically ! ! A59 A(21,20,35) 119.3612 calculate D2E/DX2 analytically ! ! A60 A(20,21,22) 120.1386 calculate D2E/DX2 analytically ! ! A61 A(20,21,36) 119.6707 calculate D2E/DX2 analytically ! ! A62 A(22,21,36) 120.1907 calculate D2E/DX2 analytically ! ! A63 A(21,22,23) 119.7145 calculate D2E/DX2 analytically ! ! A64 A(21,22,37) 120.1478 calculate D2E/DX2 analytically ! ! A65 A(23,22,37) 120.1377 calculate D2E/DX2 analytically ! ! A66 A(22,23,24) 120.3713 calculate D2E/DX2 analytically ! ! A67 A(22,23,38) 120.0115 calculate D2E/DX2 analytically ! ! A68 A(24,23,38) 119.6172 calculate D2E/DX2 analytically ! ! A69 A(15,24,23) 120.3221 calculate D2E/DX2 analytically ! ! A70 A(15,24,39) 118.9705 calculate D2E/DX2 analytically ! ! A71 A(23,24,39) 120.7073 calculate D2E/DX2 analytically ! ! A72 A(19,25,40) 110.7322 calculate D2E/DX2 analytically ! ! A73 A(19,25,41) 111.833 calculate D2E/DX2 analytically ! ! A74 A(19,25,42) 110.7043 calculate D2E/DX2 analytically ! ! A75 A(40,25,41) 107.9981 calculate D2E/DX2 analytically ! ! A76 A(40,25,42) 108.4193 calculate D2E/DX2 analytically ! ! A77 A(41,25,42) 107.0007 calculate D2E/DX2 analytically ! ! A78 A(16,26,43) 111.1616 calculate D2E/DX2 analytically ! ! A79 A(16,26,44) 111.3876 calculate D2E/DX2 analytically ! ! A80 A(16,26,45) 111.4308 calculate D2E/DX2 analytically ! ! A81 A(43,26,44) 107.4357 calculate D2E/DX2 analytically ! ! A82 A(43,26,45) 107.1298 calculate D2E/DX2 analytically ! ! A83 A(44,26,45) 108.092 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 6.8214 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -178.1162 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -173.4617 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 1.6006 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -9.3448 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 107.5601 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -137.4444 calculate D2E/DX2 analytically ! ! D8 D(7,1,5,6) 170.9335 calculate D2E/DX2 analytically ! ! D9 D(7,1,5,9) -72.1617 calculate D2E/DX2 analytically ! ! D10 D(7,1,5,11) 42.8338 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 176.9369 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) -1.2792 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 1.784 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,6) -176.4321 calculate D2E/DX2 analytically ! ! D15 D(1,2,8,27) -56.7717 calculate D2E/DX2 analytically ! ! D16 D(1,2,8,28) 63.4045 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,29) -176.7606 calculate D2E/DX2 analytically ! ! D18 D(3,2,8,27) 117.7495 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,28) -122.0743 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,29) -2.2393 calculate D2E/DX2 analytically ! ! D21 D(2,3,6,5) -5.3906 calculate D2E/DX2 analytically ! ! D22 D(2,3,6,12) -178.9195 calculate D2E/DX2 analytically ! ! D23 D(4,3,6,5) 176.4648 calculate D2E/DX2 analytically ! ! D24 D(4,3,6,12) 2.9359 calculate D2E/DX2 analytically ! ! D25 D(1,5,6,3) 8.9968 calculate D2E/DX2 analytically ! ! D26 D(1,5,6,12) -177.5753 calculate D2E/DX2 analytically ! ! D27 D(9,5,6,3) -104.6297 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,12) 68.7982 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,3) 135.511 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,12) -51.0611 calculate D2E/DX2 analytically ! ! D31 D(1,5,9,10) 127.9878 calculate D2E/DX2 analytically ! ! D32 D(6,5,9,10) -121.2607 calculate D2E/DX2 analytically ! ! D33 D(11,5,9,10) 6.0646 calculate D2E/DX2 analytically ! ! D34 D(1,5,11,14) -122.4257 calculate D2E/DX2 analytically ! ! D35 D(1,5,11,30) 117.0339 calculate D2E/DX2 analytically ! ! D36 D(1,5,11,31) -4.5831 calculate D2E/DX2 analytically ! ! D37 D(6,5,11,14) 117.5053 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,30) -3.035 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,31) -124.6521 calculate D2E/DX2 analytically ! ! D40 D(9,5,11,14) -5.9871 calculate D2E/DX2 analytically ! ! D41 D(9,5,11,30) -126.5275 calculate D2E/DX2 analytically ! ! D42 D(9,5,11,31) 111.8555 calculate D2E/DX2 analytically ! ! D43 D(3,6,12,13) 112.1304 calculate D2E/DX2 analytically ! ! D44 D(3,6,12,19) -68.6391 calculate D2E/DX2 analytically ! ! D45 D(5,6,12,13) -60.5543 calculate D2E/DX2 analytically ! ! D46 D(5,6,12,19) 118.6762 calculate D2E/DX2 analytically ! ! D47 D(5,9,10,14) -3.4717 calculate D2E/DX2 analytically ! ! D48 D(9,10,14,11) -0.8698 calculate D2E/DX2 analytically ! ! D49 D(9,10,14,15) 179.508 calculate D2E/DX2 analytically ! ! D50 D(5,11,14,10) 4.4865 calculate D2E/DX2 analytically ! ! D51 D(5,11,14,15) -175.9067 calculate D2E/DX2 analytically ! ! D52 D(30,11,14,10) 124.4997 calculate D2E/DX2 analytically ! ! D53 D(30,11,14,15) -55.8935 calculate D2E/DX2 analytically ! ! D54 D(31,11,14,10) -112.9646 calculate D2E/DX2 analytically ! ! D55 D(31,11,14,15) 66.6422 calculate D2E/DX2 analytically ! ! D56 D(6,12,13,16) 178.4353 calculate D2E/DX2 analytically ! ! D57 D(6,12,13,32) -1.762 calculate D2E/DX2 analytically ! ! D58 D(19,12,13,16) -0.7841 calculate D2E/DX2 analytically ! ! D59 D(19,12,13,32) 179.0186 calculate D2E/DX2 analytically ! ! D60 D(6,12,19,18) -179.2847 calculate D2E/DX2 analytically ! ! D61 D(6,12,19,25) 1.9859 calculate D2E/DX2 analytically ! ! D62 D(13,12,19,18) -0.074 calculate D2E/DX2 analytically ! ! D63 D(13,12,19,25) -178.8034 calculate D2E/DX2 analytically ! ! D64 D(12,13,16,17) 1.0386 calculate D2E/DX2 analytically ! ! D65 D(12,13,16,26) -178.4572 calculate D2E/DX2 analytically ! ! D66 D(32,13,16,17) -178.7608 calculate D2E/DX2 analytically ! ! D67 D(32,13,16,26) 1.7435 calculate D2E/DX2 analytically ! ! D68 D(10,14,15,20) 179.0259 calculate D2E/DX2 analytically ! ! D69 D(10,14,15,24) -0.738 calculate D2E/DX2 analytically ! ! D70 D(11,14,15,20) -0.5489 calculate D2E/DX2 analytically ! ! D71 D(11,14,15,24) 179.6872 calculate D2E/DX2 analytically ! ! D72 D(14,15,20,21) -179.8046 calculate D2E/DX2 analytically ! ! D73 D(14,15,20,35) 0.0337 calculate D2E/DX2 analytically ! ! D74 D(24,15,20,21) -0.0365 calculate D2E/DX2 analytically ! ! D75 D(24,15,20,35) 179.8017 calculate D2E/DX2 analytically ! ! D76 D(14,15,24,23) 179.7835 calculate D2E/DX2 analytically ! ! D77 D(14,15,24,39) -0.0968 calculate D2E/DX2 analytically ! ! D78 D(20,15,24,23) 0.0162 calculate D2E/DX2 analytically ! ! D79 D(20,15,24,39) -179.8641 calculate D2E/DX2 analytically ! ! D80 D(13,16,17,18) -0.4634 calculate D2E/DX2 analytically ! ! D81 D(13,16,17,33) 179.3183 calculate D2E/DX2 analytically ! ! D82 D(26,16,17,18) 179.0284 calculate D2E/DX2 analytically ! ! D83 D(26,16,17,33) -1.1899 calculate D2E/DX2 analytically ! ! D84 D(13,16,26,43) 83.6765 calculate D2E/DX2 analytically ! ! D85 D(13,16,26,44) -156.5433 calculate D2E/DX2 analytically ! ! D86 D(13,16,26,45) -35.7454 calculate D2E/DX2 analytically ! ! D87 D(17,16,26,43) -95.8007 calculate D2E/DX2 analytically ! ! D88 D(17,16,26,44) 23.9794 calculate D2E/DX2 analytically ! ! D89 D(17,16,26,45) 144.7773 calculate D2E/DX2 analytically ! ! D90 D(16,17,18,19) -0.3911 calculate D2E/DX2 analytically ! ! D91 D(16,17,18,34) 179.7179 calculate D2E/DX2 analytically ! ! D92 D(33,17,18,19) 179.8269 calculate D2E/DX2 analytically ! ! D93 D(33,17,18,34) -0.0641 calculate D2E/DX2 analytically ! ! D94 D(17,18,19,12) 0.6541 calculate D2E/DX2 analytically ! ! D95 D(17,18,19,25) 179.4042 calculate D2E/DX2 analytically ! ! D96 D(34,18,19,12) -179.4542 calculate D2E/DX2 analytically ! ! D97 D(34,18,19,25) -0.7041 calculate D2E/DX2 analytically ! ! D98 D(12,19,25,40) -168.2729 calculate D2E/DX2 analytically ! ! D99 D(12,19,25,41) -47.7719 calculate D2E/DX2 analytically ! ! D100 D(12,19,25,42) 71.4469 calculate D2E/DX2 analytically ! ! D101 D(18,19,25,40) 13.045 calculate D2E/DX2 analytically ! ! D102 D(18,19,25,41) 133.546 calculate D2E/DX2 analytically ! ! D103 D(18,19,25,42) -107.2353 calculate D2E/DX2 analytically ! ! D104 D(15,20,21,22) 0.0143 calculate D2E/DX2 analytically ! ! D105 D(15,20,21,36) 179.9613 calculate D2E/DX2 analytically ! ! D106 D(35,20,21,22) -179.8251 calculate D2E/DX2 analytically ! ! D107 D(35,20,21,36) 0.1218 calculate D2E/DX2 analytically ! ! D108 D(20,21,22,23) 0.0284 calculate D2E/DX2 analytically ! ! D109 D(20,21,22,37) 179.9817 calculate D2E/DX2 analytically ! ! D110 D(36,21,22,23) -179.9182 calculate D2E/DX2 analytically ! ! D111 D(36,21,22,37) 0.035 calculate D2E/DX2 analytically ! ! D112 D(21,22,23,24) -0.0488 calculate D2E/DX2 analytically ! ! D113 D(21,22,23,38) 179.9213 calculate D2E/DX2 analytically ! ! D114 D(37,22,23,24) 179.9979 calculate D2E/DX2 analytically ! ! D115 D(37,22,23,38) -0.032 calculate D2E/DX2 analytically ! ! D116 D(22,23,24,15) 0.0263 calculate D2E/DX2 analytically ! ! D117 D(22,23,24,39) 179.9046 calculate D2E/DX2 analytically ! ! D118 D(38,23,24,15) -179.9439 calculate D2E/DX2 analytically ! ! D119 D(38,23,24,39) -0.0657 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 1.521655 -2.477966 -0.228634 2 7 0 2.838033 -2.098207 -0.185816 3 6 0 2.977305 -0.700270 -0.025520 4 8 0 4.033428 -0.116195 0.094344 5 6 0 0.693829 -1.174280 -0.255796 6 7 0 1.699557 -0.167194 0.006602 7 8 0 1.079220 -3.606899 -0.247630 8 6 0 3.965278 -3.014889 -0.188216 9 8 0 0.155311 -1.045237 -1.608068 10 7 0 -1.228382 -0.840515 -1.563262 11 6 0 -0.545038 -1.180630 0.644382 12 6 0 1.433838 1.236794 0.136002 13 6 0 0.872069 1.918103 -0.947440 14 6 0 -1.646122 -0.895984 -0.348002 15 6 0 -3.062198 -0.704202 -0.008745 16 6 0 0.563154 3.279517 -0.863118 17 6 0 0.855197 3.942354 0.333387 18 6 0 1.426230 3.263610 1.408157 19 6 0 1.724238 1.897929 1.344771 20 6 0 -3.490347 -0.790835 1.324771 21 6 0 -4.835055 -0.613268 1.650066 22 6 0 -5.768199 -0.347551 0.648992 23 6 0 -5.350208 -0.260380 -0.683099 24 6 0 -4.011478 -0.436090 -1.012422 25 6 0 2.354391 1.191024 2.518166 26 6 0 -0.075470 3.999005 -2.027165 27 1 0 3.885118 -3.716593 0.646125 28 1 0 3.990191 -3.580087 -1.123014 29 1 0 4.871477 -2.417593 -0.089364 30 1 0 -0.481512 -0.424984 1.432157 31 1 0 -0.677607 -2.165111 1.104950 32 1 0 0.681352 1.369134 -1.862944 33 1 0 0.637211 5.003241 0.426174 34 1 0 1.646966 3.804506 2.324565 35 1 0 -2.774906 -1.000029 2.114035 36 1 0 -5.151219 -0.683905 2.686453 37 1 0 -6.815132 -0.209584 0.902030 38 1 0 -6.073199 -0.054874 -1.466901 39 1 0 -3.681693 -0.371200 -2.043478 40 1 0 2.307298 1.813170 3.415410 41 1 0 1.854407 0.241324 2.738123 42 1 0 3.404537 0.959760 2.312288 43 1 0 -1.163685 3.860480 -2.029523 44 1 0 0.117879 5.074742 -1.985793 45 1 0 0.299303 3.622996 -2.983769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370730 0.000000 3 C 2.306594 1.413973 0.000000 4 O 3.462843 2.331487 1.212809 0.000000 5 C 1.544549 2.335840 2.343496 3.520662 0.000000 6 N 2.329518 2.249881 1.384862 2.336077 1.447261 7 O 1.212683 2.318059 3.478585 4.585772 2.462972 8 C 2.502242 1.452926 2.521908 2.913230 3.754303 9 O 2.412974 3.213805 3.253784 4.336026 1.461264 10 N 3.467734 4.473799 4.480193 5.564076 2.348566 11 C 2.591613 3.602269 3.617515 4.732644 1.531390 12 C 3.733646 3.632845 2.482055 2.930902 2.552331 13 C 4.501563 4.536059 3.483939 3.901009 3.173795 14 C 3.542841 4.645351 4.638790 5.749872 2.358245 15 C 4.919990 6.065256 6.039528 7.120695 3.793382 16 C 5.871108 5.878242 4.729524 4.948777 4.496913 17 C 6.479239 6.378839 5.117237 5.160437 5.152972 18 C 5.971088 5.769144 4.491504 4.466170 4.795834 19 C 4.654578 4.421802 3.193511 3.309475 3.614142 20 C 5.511773 6.636225 6.607724 7.653515 4.489159 21 C 6.885809 8.028187 7.990502 9.017613 5.874998 22 C 7.645316 8.822070 8.778565 9.820033 6.577228 23 C 7.235103 8.406675 8.365010 9.416891 6.127657 24 C 5.949717 7.096598 7.063063 8.126978 4.822584 25 C 4.658310 4.285378 3.230380 3.225353 4.005870 26 C 6.909173 7.003932 5.950563 6.190211 5.521996 27 H 2.808088 2.099449 3.220782 3.645452 4.178653 28 H 2.847500 2.098041 3.244037 3.671835 4.172047 29 H 3.353260 2.060633 2.557570 2.456117 4.361912 30 H 3.314459 4.054243 3.763511 4.719086 2.189077 31 H 2.590960 3.745700 4.096596 5.235765 2.171224 32 H 4.263479 4.414350 3.595825 4.156151 3.008660 33 H 7.561711 7.459806 6.181432 6.152481 6.215308 34 H 6.782624 6.524008 5.252210 5.103037 5.688149 35 H 5.112028 6.164446 6.144549 7.156377 4.204591 36 H 7.499575 8.606876 8.569012 9.560286 6.562155 37 H 8.713551 9.896155 9.848499 10.878986 7.658700 38 H 8.067619 9.231817 9.187259 10.226688 6.965092 39 H 5.899741 6.995734 6.965824 8.009894 4.794365 40 H 5.684201 5.343161 4.313500 4.210873 5.000589 41 H 4.038182 3.871736 3.128134 3.444637 3.509192 42 H 4.671134 3.989061 2.898891 2.544103 4.300828 43 H 7.115486 7.410732 6.477983 6.880025 5.652015 44 H 7.880456 7.879743 6.735707 6.826736 6.509599 45 H 6.804899 6.856081 5.883329 6.115555 5.532751 6 7 8 9 10 6 N 0.000000 7 O 3.504430 0.000000 8 C 3.644285 2.946751 0.000000 9 O 2.400586 3.044095 4.517894 0.000000 10 N 3.389788 3.835205 5.795926 1.399473 0.000000 11 C 2.544017 3.052980 4.939704 2.362700 2.335879 12 C 1.434759 4.871786 4.958842 3.143895 3.780228 13 C 2.437908 5.572997 5.871863 3.119544 3.521521 14 C 3.442447 3.845338 6.000258 2.203452 1.286250 15 C 4.791965 5.063009 7.399791 3.609224 2.407901 16 C 3.731976 6.933101 7.186758 4.407356 4.546919 17 C 4.208101 7.574893 7.638580 5.397699 5.551074 18 C 3.716111 7.075730 6.958069 5.411008 5.720153 19 C 2.460901 5.766708 5.613206 4.454550 4.967263 20 C 5.390881 5.593175 7.926026 4.685839 3.668745 21 C 6.752859 6.895051 9.305532 5.975431 4.835825 22 C 7.497504 7.636388 10.127003 6.377229 5.074151 23 C 7.084035 7.261293 9.726793 5.637579 4.254490 24 C 5.807464 6.046002 8.423666 4.252997 2.865764 25 C 2.929422 5.682936 5.254442 5.182916 5.798402 26 C 4.964287 7.896191 8.300848 5.066880 4.996536 27 H 4.217096 2.946845 1.093133 5.111653 6.269059 28 H 4.262731 3.039863 1.092666 4.622450 5.910379 29 H 3.890319 3.977526 1.089830 5.141211 6.470536 30 H 2.618344 3.922009 5.395105 3.167527 3.114967 31 H 3.293774 2.644743 4.893953 3.050956 3.029400 32 H 2.625309 5.246756 5.727874 2.484123 2.935889 33 H 5.295093 8.647768 8.703097 6.399566 6.448859 34 H 4.598926 7.865587 7.628420 6.419552 6.705151 35 H 5.015547 5.218000 7.402034 4.737327 3.992455 36 H 7.374396 7.481384 9.839092 6.836133 5.785607 37 H 8.561747 8.670886 11.192659 7.455600 6.139015 38 H 7.911988 8.078404 10.543612 6.308334 4.909049 39 H 5.762144 6.030018 8.301040 3.920013 2.543540 40 H 3.988879 6.656064 6.248613 6.167404 6.658097 41 H 2.766238 4.931983 4.860263 4.840614 5.401471 42 H 3.081099 5.728408 4.729142 5.472355 6.302763 43 H 5.344728 7.997970 8.773105 5.097394 4.724504 44 H 5.826597 8.905969 9.136514 6.131739 6.081219 45 H 5.026785 7.769563 8.081832 4.868848 4.926926 11 12 13 14 15 11 C 0.000000 12 C 3.165176 0.000000 13 C 3.760883 1.397717 0.000000 14 C 1.509382 3.777453 3.823571 0.000000 15 C 2.643795 4.899261 4.820383 1.468724 0.000000 16 C 4.836689 2.434964 1.398566 4.751952 5.453729 17 C 5.319995 2.773777 2.395495 5.489117 6.087161 18 C 4.921435 2.392994 2.768813 5.461288 6.156065 19 C 3.888147 1.408032 2.445574 4.693693 5.613650 20 C 3.047903 5.456377 5.615333 2.492066 1.403240 21 C 4.442695 6.709257 6.762111 3.773791 2.429597 22 C 5.289182 7.392066 7.195481 4.276248 2.807536 23 C 5.069391 6.995408 6.597908 3.773134 2.426256 24 C 3.913508 5.811100 5.421760 2.499573 1.407261 25 C 4.188377 2.554255 3.838795 5.345523 6.270295 26 C 5.846904 3.819307 2.528594 5.408091 5.925768 27 H 5.104644 5.550229 6.585417 6.287984 7.600563 28 H 5.426729 5.596642 6.323259 6.290713 7.697305 29 H 5.604204 5.022221 5.960690 6.697857 8.116983 30 H 1.093447 2.847822 3.603432 2.178790 2.968856 31 H 1.094943 4.119468 4.825603 2.158651 3.010124 32 H 3.780479 2.139984 1.084383 3.583705 4.663792 33 H 6.299650 3.860691 3.385269 6.372896 6.815401 34 H 5.699077 3.380588 3.855515 6.331007 6.924523 35 H 2.676716 5.160380 5.584672 2.710463 2.162463 36 H 5.062972 7.318255 7.500375 4.640970 3.410060 37 H 6.350070 8.409775 8.187836 5.362126 3.893413 38 H 6.023737 7.784170 7.238731 4.643104 3.407928 39 H 4.209320 5.788301 5.213344 2.700664 2.152859 40 H 4.977676 3.442334 4.594057 6.093629 6.847882 41 H 3.487556 2.817601 4.166528 4.803264 5.710719 42 H 4.791902 2.949004 4.237646 6.002506 7.069274 43 H 5.739798 4.280228 3.014635 5.067958 5.340807 44 H 6.818135 4.578603 3.407543 6.437672 6.886059 45 H 6.078751 4.088287 2.716865 5.581498 6.234990 16 17 18 19 20 16 C 0.000000 17 C 1.398666 0.000000 18 C 2.429783 1.393521 0.000000 19 C 2.851610 2.440861 1.399254 0.000000 20 C 6.146991 6.501514 6.373242 5.867005 0.000000 21 C 7.114108 7.407179 7.368337 7.030195 1.394843 22 C 7.451720 7.897611 8.085581 7.852572 2.416979 23 C 6.894282 7.563284 7.919089 7.669311 2.787832 24 C 5.895362 6.683300 7.008256 6.625891 2.420721 25 C 4.359290 3.819772 2.527690 1.507867 6.285930 26 C 1.510136 2.538023 3.820648 4.361585 6.770482 27 H 7.890426 8.242433 7.439762 6.056431 7.963548 28 H 7.672437 8.278672 7.734139 6.421305 8.350450 29 H 7.184526 7.533801 6.810901 5.530424 8.635174 30 H 4.481400 4.697630 4.152804 3.204511 3.032898 31 H 5.920875 6.343968 5.830016 4.725956 3.138226 32 H 2.159441 3.387559 3.852790 3.414187 5.677153 33 H 2.153829 1.087018 2.147826 3.415906 7.170462 34 H 3.407577 2.147251 1.086782 2.144995 6.964821 35 H 6.190364 6.385570 6.027141 5.406683 1.085613 36 H 7.807831 7.938276 7.776873 7.465781 2.150374 37 H 8.350370 8.740475 8.957639 8.806729 3.401582 38 H 7.451436 8.198874 8.690209 8.515806 3.873783 39 H 5.721863 6.696239 7.156571 6.771504 3.399678 40 H 4.847475 4.017572 2.628521 2.152833 6.690613 41 H 4.885376 4.525351 3.329619 2.168574 5.623995 42 H 4.851590 4.394433 3.168418 2.153985 7.181866 43 H 2.163329 3.109009 4.345292 4.855674 6.188649 44 H 2.163678 2.684127 4.063358 4.874955 7.640950 45 H 2.164429 3.378540 4.548421 4.872633 7.239259 21 22 23 24 25 21 C 0.000000 22 C 1.394099 0.000000 23 C 2.415279 1.398850 0.000000 24 C 2.792581 2.419546 1.389793 0.000000 25 C 7.463056 8.475700 8.468501 7.459010 0.000000 26 C 7.579495 7.646014 6.911710 6.015973 5.869328 27 H 9.310206 10.224333 9.950050 8.710264 5.471048 28 H 9.714780 10.431465 9.922551 8.597886 6.220734 29 H 10.024868 10.864297 10.463696 9.147966 5.114397 30 H 4.363058 5.344942 5.310895 4.293804 3.439948 31 H 4.470989 5.424532 5.353347 4.311319 4.738548 32 H 6.833879 7.131167 6.358228 5.099498 4.693070 33 H 7.936547 8.349245 8.048936 7.298369 4.675268 34 H 7.873263 8.662089 8.633063 7.818959 2.714447 35 H 2.146873 3.395862 3.873399 3.409086 5.592291 36 H 1.085839 2.155237 3.401890 3.878414 7.738078 37 H 2.154814 1.085879 2.158985 3.402485 9.415612 38 H 3.400042 2.157704 1.085953 2.145360 9.405173 39 H 3.876997 3.406385 2.155656 1.084457 7.725506 40 H 7.747080 8.805421 8.929434 8.036902 1.092854 41 H 6.831040 7.925615 7.991430 6.995290 1.095580 42 H 8.414501 9.413538 9.333094 8.246173 1.094841 43 H 6.858043 6.788483 6.026716 5.254039 6.339111 44 H 8.372842 8.425512 7.749871 6.954733 6.353810 45 H 8.110486 8.110288 7.231228 6.240611 6.356820 26 27 28 29 30 26 C 0.000000 27 H 9.075417 0.000000 28 H 8.648105 1.777506 0.000000 29 H 8.330672 1.789203 1.787873 0.000000 30 H 5.630583 5.524490 6.039842 5.911007 0.000000 31 H 6.940392 4.841082 5.362305 5.681766 1.781449 32 H 2.741526 6.513383 5.999225 5.919632 3.927952 33 H 2.745046 9.307673 9.344301 8.559414 5.632865 34 H 4.684247 8.024551 8.479901 7.412088 4.818236 35 H 7.030422 7.341008 7.931061 8.082799 2.460750 36 H 8.361284 9.747590 10.318201 10.543494 4.842155 37 H 8.468498 11.263212 11.498525 11.934613 6.359417 38 H 7.260894 10.818555 10.668514 11.281223 6.309397 39 H 5.666022 8.699554 8.366720 9.009051 4.724838 40 H 6.330647 6.382533 7.246836 6.062822 4.089020 41 H 6.368090 4.915826 5.837219 4.916018 2.757903 42 H 6.338636 4.987518 5.723155 4.396176 4.218237 43 H 1.097000 9.490076 9.096495 8.921973 5.551017 44 H 1.093758 9.920013 9.520780 9.073491 6.502972 45 H 1.094042 8.938890 8.304785 8.109936 6.041210 31 32 33 34 35 31 H 0.000000 32 H 4.811035 0.000000 33 H 7.319478 4.295200 0.000000 34 H 6.521306 4.939502 2.461800 0.000000 35 H 2.602755 5.777112 7.108493 6.533057 0.000000 36 H 4.970747 7.676644 8.423682 8.154269 2.464642 37 H 6.444725 8.144612 9.106997 9.473311 4.291525 38 H 6.338765 6.914377 8.613818 9.427140 4.959350 39 H 4.706937 4.700800 7.323710 8.056732 4.301465 40 H 5.484032 5.540929 4.679880 2.364615 5.952854 41 H 3.856070 4.880352 5.431623 3.593095 4.833321 42 H 5.280756 5.001588 5.250262 3.343918 6.485800 43 H 6.809474 3.104628 3.252626 5.182757 6.587082 44 H 7.912077 3.750217 2.468279 4.746661 7.879063 45 H 7.153612 2.545997 3.694180 5.479740 7.537289 36 37 38 39 40 36 H 0.000000 37 H 2.485509 0.000000 38 H 4.300707 2.487214 0.000000 39 H 4.962815 4.303554 2.480283 0.000000 40 H 7.899129 9.676122 9.877210 8.392792 0.000000 41 H 7.066648 8.873301 8.978692 7.340797 1.770460 42 H 8.720241 10.382573 10.253742 8.423705 1.774576 43 H 7.667613 7.556340 6.304749 4.924193 6.773958 44 H 9.096993 9.183151 8.056776 6.640660 6.678653 45 H 8.967106 8.966788 7.512416 5.717174 6.946726 41 42 43 44 45 41 H 0.000000 42 H 1.760792 0.000000 43 H 6.703553 6.937878 0.000000 44 H 6.978026 6.797698 1.765999 0.000000 45 H 6.825987 6.692048 1.762759 1.770999 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 1.491144 -2.497479 -0.230298 2 7 0 2.812176 -2.132135 -0.212997 3 6 0 2.969542 -0.734213 -0.070272 4 8 0 4.033895 -0.160818 0.026049 5 6 0 0.677492 -1.184918 -0.258274 6 7 0 1.698479 -0.186463 -0.023252 7 8 0 1.035968 -3.621496 -0.229772 8 6 0 3.928998 -3.061429 -0.223666 9 8 0 0.118405 -1.064359 -1.602960 10 7 0 -1.262016 -0.843594 -1.537950 11 6 0 -0.546490 -1.167636 0.661903 12 6 0 1.450495 1.221739 0.095088 13 6 0 0.878680 1.897648 -0.986480 14 6 0 -1.660424 -0.881288 -0.315538 15 6 0 -3.068552 -0.669931 0.044533 16 6 0 0.586300 3.263283 -0.912042 17 6 0 0.905194 3.935611 0.272250 18 6 0 1.486157 3.262069 1.344969 19 6 0 1.767928 1.892515 1.291687 20 6 0 -3.475780 -0.737397 1.385688 21 6 0 -4.812940 -0.541207 1.730797 22 6 0 -5.759318 -0.275771 0.742151 23 6 0 -5.362217 -0.207637 -0.597421 24 6 0 -4.031080 -0.401946 -0.946480 25 6 0 2.409300 1.191210 2.462360 26 6 0 -0.063250 3.977366 -2.073370 27 1 0 3.854711 -3.753177 0.619486 28 1 0 3.932359 -3.636887 -1.152512 29 1 0 4.843259 -2.473352 -0.146065 30 1 0 -0.461720 -0.404330 1.440236 31 1 0 -0.682420 -2.145554 1.135294 32 1 0 0.666949 1.341054 -1.892713 33 1 0 0.700530 4.999822 0.356959 34 1 0 1.727827 3.810263 2.251707 35 1 0 -2.749897 -0.946141 2.165479 36 1 0 -5.112884 -0.597134 2.772888 37 1 0 -6.800382 -0.123307 1.010618 38 1 0 -6.095600 -0.002436 -1.371588 39 1 0 -3.717494 -0.351862 -1.983399 40 1 0 2.383782 1.823455 3.353396 41 1 0 1.902479 0.249621 2.700769 42 1 0 3.453312 0.945932 2.242011 43 1 0 -1.152827 3.851090 -2.056557 44 1 0 0.142665 5.051239 -2.046901 45 1 0 0.291644 3.586898 -3.031761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692278 0.1625464 0.1223654 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 2319.0968882217 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) = -1163.53066864 A.U. after 1 cycles Convg = 0.4181D-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= 2.92D+02 1.02D+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= 7.72D+01 1.72D+00. 135 vectors produced by pass 2 Test12= 3.62D-14 1.00D-09 XBig12= 5.60D-01 7.24D-02. 135 vectors produced by pass 3 Test12= 3.62D-14 1.00D-09 XBig12= 2.62D-03 5.27D-03. 135 vectors produced by pass 4 Test12= 3.62D-14 1.00D-09 XBig12= 5.14D-06 1.60D-04. 110 vectors produced by pass 5 Test12= 3.62D-14 1.00D-09 XBig12= 6.01D-09 4.83D-06. 22 vectors produced by pass 6 Test12= 3.62D-14 1.00D-09 XBig12= 5.51D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.00D-09 XBig12= 5.27D-15 6.90D-09. Inverted reduced A of dimension 810 with in-core refinement. Isotropic polarizability for W= 0.000000 233.57 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 -- -19.20402 -19.14761 -19.13795 -14.39584 -14.39110 Alpha occ. eigenvalues -- -14.38427 -10.33403 -10.31156 -10.30542 -10.24297 Alpha occ. eigenvalues -- -10.23341 -10.23205 -10.22172 -10.21501 -10.20486 Alpha occ. eigenvalues -- -10.20411 -10.20174 -10.20116 -10.20003 -10.19978 Alpha occ. eigenvalues -- -10.19897 -10.19169 -10.19079 -10.19002 -10.18559 Alpha occ. eigenvalues -- -10.18492 -1.11348 -1.08028 -1.05496 -0.98835 Alpha occ. eigenvalues -- -0.94044 -0.88894 -0.86114 -0.85193 -0.80462 Alpha occ. eigenvalues -- -0.78768 -0.76611 -0.75807 -0.75462 -0.72766 Alpha occ. eigenvalues -- -0.72162 -0.67766 -0.66177 -0.64257 -0.63774 Alpha occ. eigenvalues -- -0.61473 -0.60521 -0.60094 -0.58376 -0.56452 Alpha occ. eigenvalues -- -0.54477 -0.51937 -0.50172 -0.49640 -0.48847 Alpha occ. eigenvalues -- -0.48467 -0.47767 -0.47161 -0.46593 -0.46011 Alpha occ. eigenvalues -- -0.44618 -0.44006 -0.43711 -0.43029 -0.42789 Alpha occ. eigenvalues -- -0.42235 -0.42133 -0.41631 -0.41435 -0.41053 Alpha occ. eigenvalues -- -0.40743 -0.40108 -0.39879 -0.38810 -0.38007 Alpha occ. eigenvalues -- -0.37564 -0.37376 -0.35498 -0.35340 -0.35177 Alpha occ. eigenvalues -- -0.34826 -0.34450 -0.31512 -0.30679 -0.28820 Alpha occ. eigenvalues -- -0.28347 -0.27572 -0.27147 -0.26158 -0.24591 Alpha occ. eigenvalues -- -0.23662 -0.23188 Alpha virt. eigenvalues -- -0.05002 -0.02818 -0.01268 -0.01048 -0.00309 Alpha virt. eigenvalues -- 0.03633 0.05688 0.08153 0.08601 0.09862 Alpha virt. eigenvalues -- 0.10916 0.11112 0.11576 0.12006 0.12555 Alpha virt. eigenvalues -- 0.12964 0.13942 0.14568 0.14909 0.15209 Alpha virt. eigenvalues -- 0.15581 0.16164 0.16438 0.16908 0.17288 Alpha virt. eigenvalues -- 0.17534 0.18075 0.18398 0.19343 0.19558 Alpha virt. eigenvalues -- 0.19832 0.21784 0.22632 0.22844 0.24133 Alpha virt. eigenvalues -- 0.24266 0.25273 0.25710 0.27855 0.29201 Alpha virt. eigenvalues -- 0.29522 0.30128 0.30912 0.32152 0.32392 Alpha virt. eigenvalues -- 0.33462 0.34914 0.35818 0.36692 0.37880 Alpha virt. eigenvalues -- 0.38320 0.39536 0.43547 0.45085 0.46357 Alpha virt. eigenvalues -- 0.47766 0.48251 0.48481 0.48973 0.50244 Alpha virt. eigenvalues -- 0.50762 0.51410 0.52454 0.52674 0.53048 Alpha virt. eigenvalues -- 0.53618 0.54035 0.55299 0.55497 0.56031 Alpha virt. eigenvalues -- 0.56297 0.57269 0.57591 0.58277 0.58563 Alpha virt. eigenvalues -- 0.58933 0.59362 0.59719 0.60501 0.60820 Alpha virt. eigenvalues -- 0.60846 0.61197 0.62001 0.63264 0.63828 Alpha virt. eigenvalues -- 0.64184 0.64638 0.65228 0.65941 0.66898 Alpha virt. eigenvalues -- 0.67640 0.68799 0.69748 0.70623 0.71016 Alpha virt. eigenvalues -- 0.71762 0.72508 0.73197 0.73941 0.74682 Alpha virt. eigenvalues -- 0.75073 0.76104 0.76820 0.77944 0.78775 Alpha virt. eigenvalues -- 0.79857 0.80517 0.80638 0.80934 0.81331 Alpha virt. eigenvalues -- 0.81647 0.82230 0.82450 0.83987 0.84528 Alpha virt. eigenvalues -- 0.84817 0.84972 0.85503 0.86355 0.87323 Alpha virt. eigenvalues -- 0.88000 0.88378 0.88928 0.89416 0.89636 Alpha virt. eigenvalues -- 0.90575 0.90649 0.92325 0.93158 0.93705 Alpha virt. eigenvalues -- 0.94225 0.95121 0.96044 0.96900 0.98081 Alpha virt. eigenvalues -- 0.99217 1.00510 1.01464 1.01608 1.03351 Alpha virt. eigenvalues -- 1.04288 1.05440 1.05701 1.07030 1.07857 Alpha virt. eigenvalues -- 1.09718 1.10751 1.10832 1.12514 1.13357 Alpha virt. eigenvalues -- 1.13887 1.15214 1.16148 1.16953 1.17400 Alpha virt. eigenvalues -- 1.18725 1.19637 1.20602 1.22317 1.24454 Alpha virt. eigenvalues -- 1.24828 1.25257 1.28144 1.29289 1.29735 Alpha virt. eigenvalues -- 1.30094 1.31606 1.32365 1.33220 1.34473 Alpha virt. eigenvalues -- 1.35633 1.36882 1.38031 1.39291 1.39633 Alpha virt. eigenvalues -- 1.40833 1.40957 1.41207 1.41747 1.43864 Alpha virt. eigenvalues -- 1.44187 1.45405 1.46561 1.49687 1.50144 Alpha virt. eigenvalues -- 1.52645 1.54102 1.57274 1.58218 1.60152 Alpha virt. eigenvalues -- 1.61540 1.64629 1.66727 1.68019 1.68580 Alpha virt. eigenvalues -- 1.69025 1.71106 1.71856 1.72894 1.72975 Alpha virt. eigenvalues -- 1.73800 1.75183 1.76455 1.76870 1.77317 Alpha virt. eigenvalues -- 1.78188 1.78677 1.79942 1.80365 1.81654 Alpha virt. eigenvalues -- 1.82852 1.83490 1.84556 1.84810 1.85723 Alpha virt. eigenvalues -- 1.86312 1.86882 1.87868 1.88248 1.88683 Alpha virt. eigenvalues -- 1.89417 1.91598 1.91612 1.92816 1.93153 Alpha virt. eigenvalues -- 1.93662 1.95423 1.95686 1.96246 1.96365 Alpha virt. eigenvalues -- 1.98080 1.98588 1.99161 1.99556 2.00286 Alpha virt. eigenvalues -- 2.01246 2.01875 2.02817 2.03728 2.04103 Alpha virt. eigenvalues -- 2.04642 2.04804 2.05950 2.07377 2.08176 Alpha virt. eigenvalues -- 2.09282 2.09703 2.10239 2.10848 2.11391 Alpha virt. eigenvalues -- 2.12656 2.12704 2.13674 2.15538 2.15999 Alpha virt. eigenvalues -- 2.16373 2.18125 2.19388 2.19965 2.22685 Alpha virt. eigenvalues -- 2.24102 2.25952 2.27103 2.27577 2.29015 Alpha virt. eigenvalues -- 2.29608 2.30569 2.30794 2.31842 2.32774 Alpha virt. eigenvalues -- 2.33168 2.34882 2.36166 2.36316 2.37005 Alpha virt. eigenvalues -- 2.37876 2.39684 2.40077 2.40774 2.43013 Alpha virt. eigenvalues -- 2.43115 2.43940 2.44289 2.44547 2.45862 Alpha virt. eigenvalues -- 2.46886 2.47736 2.48618 2.49198 2.50212 Alpha virt. eigenvalues -- 2.51004 2.51426 2.52482 2.52692 2.55601 Alpha virt. eigenvalues -- 2.55842 2.56766 2.57808 2.58916 2.59100 Alpha virt. eigenvalues -- 2.60253 2.62581 2.63640 2.64034 2.64240 Alpha virt. eigenvalues -- 2.65484 2.65740 2.66921 2.67193 2.68175 Alpha virt. eigenvalues -- 2.69683 2.71452 2.72335 2.73104 2.73893 Alpha virt. eigenvalues -- 2.74510 2.76023 2.77320 2.77636 2.79391 Alpha virt. eigenvalues -- 2.80151 2.81933 2.82277 2.84714 2.85204 Alpha virt. eigenvalues -- 2.86556 2.87041 2.88658 2.89274 2.90973 Alpha virt. eigenvalues -- 2.92479 2.94380 2.96512 2.96701 3.01017 Alpha virt. eigenvalues -- 3.03082 3.05063 3.05402 3.07226 3.08197 Alpha virt. eigenvalues -- 3.10800 3.16218 3.17624 3.18209 3.19474 Alpha virt. eigenvalues -- 3.20423 3.21910 3.23048 3.24682 3.25233 Alpha virt. eigenvalues -- 3.27609 3.29525 3.31880 3.33320 3.39534 Alpha virt. eigenvalues -- 3.40468 3.42169 3.42904 3.43197 3.44088 Alpha virt. eigenvalues -- 3.45085 3.45699 3.46976 3.48222 3.50692 Alpha virt. eigenvalues -- 3.76617 3.88465 3.89222 4.04228 4.07313 Alpha virt. eigenvalues -- 4.10776 4.12531 4.13267 4.15152 4.15525 Alpha virt. eigenvalues -- 4.17843 4.19973 4.23818 4.31603 4.34434 Alpha virt. eigenvalues -- 4.40103 4.41152 4.42594 4.46162 4.48132 Alpha virt. eigenvalues -- 4.49896 4.56464 4.57842 4.63892 4.78659 Alpha virt. eigenvalues -- 4.85166 4.86966 4.93923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.462459 0.213996 -0.043876 -0.000101 0.271892 -0.023110 2 N 0.213996 7.285232 0.253287 -0.079399 -0.088517 -0.116150 3 C -0.043876 0.253287 4.208723 0.595816 -0.048286 0.262709 4 O -0.000101 -0.079399 0.595816 8.045782 0.000706 -0.083202 5 C 0.271892 -0.088517 -0.048286 0.000706 4.998960 0.219444 6 N -0.023110 -0.116150 0.262709 -0.083202 0.219444 7.421639 7 O 0.603338 -0.091477 -0.000242 -0.000021 -0.072304 0.002686 8 C -0.022958 0.260882 -0.028838 -0.005158 0.007466 0.003476 9 O -0.026303 -0.000937 0.004053 0.000012 0.129424 -0.061939 10 N 0.000840 -0.000099 -0.000263 0.000000 -0.014256 0.002047 11 C -0.035194 0.001971 0.004208 -0.000035 0.331232 -0.058442 12 C 0.003555 0.002879 -0.014068 0.011861 -0.020075 0.190250 13 C 0.000401 -0.000220 -0.000233 -0.000516 -0.001920 -0.065866 14 C -0.000929 -0.000135 -0.000110 0.000000 -0.038696 0.001278 15 C -0.000140 0.000002 0.000000 0.000000 0.002959 -0.000063 16 C 0.000003 0.000001 -0.000056 -0.000019 -0.000044 0.004864 17 C 0.000000 0.000000 0.000018 0.000006 0.000014 0.000326 18 C 0.000003 0.000001 0.000025 -0.000120 -0.000113 0.006759 19 C -0.000267 0.000344 -0.005184 0.000016 0.001293 -0.066541 20 C -0.000001 0.000000 0.000000 0.000000 0.000359 0.000001 21 C 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 22 C 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0.000003 -0.000003 0.000003 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 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 43 H 0.588255 -0.030747 -0.030971 44 H -0.030747 0.596098 -0.028052 45 H -0.030971 -0.028052 0.585910 Mulliken atomic charges: 1 1 C 0.595422 2 N -0.529666 3 C 0.803486 4 O -0.506192 5 C 0.386119 6 N -0.619973 7 O -0.484742 8 C -0.183878 9 O -0.398061 10 N -0.196013 11 C -0.293871 12 C 0.180337 13 C -0.112004 14 C 0.261083 15 C 0.108239 16 C 0.104533 17 C -0.102759 18 C -0.141056 19 C 0.143231 20 C -0.134263 21 C -0.090744 22 C -0.078000 23 C -0.092190 24 C -0.103128 25 C -0.389332 26 C -0.379815 27 H 0.140038 28 H 0.145265 29 H 0.155870 30 H 0.150525 31 H 0.164993 32 H 0.117003 33 H 0.079981 34 H 0.082541 35 H 0.086747 36 H 0.091935 37 H 0.091969 38 H 0.094294 39 H 0.118992 40 H 0.107776 41 H 0.103698 42 H 0.156993 43 H 0.129842 44 H 0.112591 45 H 0.122181 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.595422 2 N -0.529666 3 C 0.803486 4 O -0.506192 5 C 0.386119 6 N -0.619973 7 O -0.484742 8 C 0.257296 9 O -0.398061 10 N -0.196013 11 C 0.021648 12 C 0.180337 13 C 0.004999 14 C 0.261083 15 C 0.108239 16 C 0.104533 17 C -0.022778 18 C -0.058515 19 C 0.143231 20 C -0.047516 21 C 0.001191 22 C 0.013970 23 C 0.002104 24 C 0.015864 25 C -0.020864 26 C -0.015200 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.024928 2 N -0.943596 3 C 1.441903 4 O -0.833634 5 C 0.545479 6 N -0.897708 7 O -0.745343 8 C 0.343157 9 O -0.733094 10 N 0.135795 11 C -0.099124 12 C 0.293201 13 C -0.120839 14 C 0.293499 15 C 0.031289 16 C 0.069179 17 C -0.033317 18 C -0.023598 19 C 0.003946 20 C -0.045897 21 C -0.021429 22 C -0.028429 23 C -0.002987 24 C -0.063900 25 C 0.051350 26 C 0.078856 27 H -0.019629 28 H -0.015768 29 H 0.057777 30 H 0.046422 31 H 0.049060 32 H 0.074379 33 H 0.011399 34 H 0.007734 35 H 0.032260 36 H 0.016620 37 H 0.019019 38 H 0.015697 39 H 0.066973 40 H -0.011466 41 H -0.023721 42 H 0.017824 43 H -0.032003 44 H -0.020166 45 H -0.012097 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.024928 2 N -0.943596 3 C 1.441903 4 O -0.833634 5 C 0.545479 6 N -0.897708 7 O -0.745343 8 C 0.365537 9 O -0.733094 10 N 0.135795 11 C -0.003642 12 C 0.293201 13 C -0.046460 14 C 0.293499 15 C 0.031289 16 C 0.069179 17 C -0.021919 18 C -0.015863 19 C 0.003946 20 C -0.013637 21 C -0.004809 22 C -0.009409 23 C 0.012710 24 C 0.003072 25 C 0.033987 26 C 0.014589 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): = 9214.9779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9458 Y= 1.6028 Z= 2.8477 Tot= 3.8032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.2633 YY= -149.9442 ZZ= -143.0521 XY= -9.3611 XZ= -0.7145 YZ= -4.4427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4899 YY= -5.1910 ZZ= 1.7011 XY= -9.3611 XZ= -0.7145 YZ= -4.4427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -86.9187 YYY= 52.6791 ZZZ= 7.3989 XYY= 44.9737 XXY= -52.6478 XXZ= 4.0250 XZZ= 4.4518 YZZ= 1.9338 YYZ= 1.0944 XYZ= 14.5322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6623.8845 YYYY= -3912.2471 ZZZZ= -1304.9843 XXXY= -283.7063 XXXZ= -31.1786 YYYX= -104.3630 YYYZ= -2.1986 ZZZX= -18.7918 ZZZY= -0.2157 XXYY= -1799.2933 XXZZ= -1305.2734 YYZZ= -839.2737 XXYZ= 14.0958 YYXZ= 17.0950 ZZXY= 0.7412 N-N= 2.319096888222D+03 E-N=-7.343321979086D+03 KE= 1.152700118342D+03 Exact polarizability: 280.991 -24.759 214.050 6.828 -4.426 205.674 Approx polarizability: 396.487 -26.938 316.987 5.600 -1.630 376.126 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 --- -7.4897 -4.6924 -0.0009 -0.0006 -0.0002 2.7869 Low frequencies --- 18.2270 25.8063 34.1661 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 -- 18.2254 25.7982 34.1425 Red. masses -- 5.2495 4.0913 3.5803 Frc consts -- 0.0010 0.0016 0.0025 IR Inten -- 0.0486 0.0699 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 0.01 -0.01 0.05 0.02 -0.01 -0.05 2 7 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.02 3 6 0.01 0.01 0.01 0.01 -0.01 -0.04 0.00 0.00 0.00 4 8 -0.01 0.04 0.03 0.02 0.00 -0.08 0.00 0.01 0.04 5 6 0.03 -0.06 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.03 6 7 -0.01 -0.03 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 7 8 0.10 -0.05 -0.03 0.01 -0.01 0.10 0.02 -0.01 -0.08 8 6 0.09 0.04 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.01 9 8 0.02 -0.07 -0.01 0.02 -0.05 0.00 0.00 0.00 -0.02 10 7 0.03 -0.02 -0.01 0.02 -0.05 -0.01 0.00 0.01 -0.01 11 6 0.02 -0.10 -0.02 0.00 0.02 0.00 0.02 -0.02 -0.02 12 6 -0.05 -0.04 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 13 6 -0.05 -0.06 -0.01 -0.09 -0.01 0.06 0.04 0.00 -0.02 14 6 0.03 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 15 6 0.05 0.05 0.01 0.01 0.02 -0.04 0.02 0.01 0.01 16 6 -0.11 -0.07 -0.01 -0.12 -0.02 0.09 0.02 0.00 -0.01 17 6 -0.16 -0.06 0.00 -0.04 -0.02 0.07 -0.06 -0.02 0.03 18 6 -0.16 -0.05 0.01 0.05 -0.02 0.02 -0.10 -0.04 0.04 19 6 -0.10 -0.04 0.01 0.08 -0.01 -0.01 -0.08 -0.03 0.03 20 6 0.04 -0.02 0.00 0.01 0.14 -0.03 0.06 0.20 0.03 21 6 0.05 0.05 0.01 0.00 0.17 -0.05 0.07 0.22 0.05 22 6 0.08 0.20 0.03 0.01 0.08 -0.08 0.03 0.04 0.04 23 6 0.08 0.27 0.04 0.01 -0.05 -0.09 -0.02 -0.15 0.02 24 6 0.07 0.20 0.02 0.01 -0.07 -0.06 -0.03 -0.17 0.00 25 6 -0.10 -0.02 0.01 0.16 0.00 -0.05 -0.13 -0.06 0.04 26 6 -0.11 -0.09 -0.02 -0.23 -0.03 0.15 0.08 0.02 -0.03 27 1 0.09 0.02 -0.01 0.06 0.04 0.04 -0.02 -0.04 -0.06 28 1 0.13 0.06 0.00 -0.05 -0.07 0.03 0.07 0.06 -0.05 29 1 0.06 0.07 0.04 0.01 -0.01 -0.09 0.01 0.01 0.07 30 1 0.04 -0.15 0.03 0.00 0.05 -0.02 0.03 -0.03 -0.01 31 1 0.01 -0.13 -0.08 0.00 0.04 0.03 0.01 -0.02 -0.03 32 1 -0.01 -0.06 -0.02 -0.14 -0.01 0.07 0.08 0.02 -0.04 33 1 -0.21 -0.07 0.00 -0.06 -0.03 0.09 -0.07 -0.03 0.04 34 1 -0.20 -0.04 0.02 0.11 -0.02 0.01 -0.16 -0.06 0.07 35 1 0.02 -0.14 -0.02 0.00 0.21 -0.01 0.10 0.34 0.04 36 1 0.05 0.00 0.01 0.00 0.26 -0.05 0.11 0.37 0.07 37 1 0.09 0.27 0.04 0.00 0.10 -0.10 0.03 0.05 0.06 38 1 0.10 0.39 0.05 0.01 -0.12 -0.11 -0.05 -0.29 0.01 39 1 0.08 0.26 0.03 0.02 -0.17 -0.07 -0.06 -0.32 -0.02 40 1 -0.13 -0.02 0.01 0.19 -0.01 -0.04 -0.16 -0.07 0.05 41 1 -0.07 -0.03 0.00 0.20 -0.02 -0.03 -0.14 -0.06 0.00 42 1 -0.09 0.02 0.02 0.16 0.02 -0.11 -0.12 -0.05 0.07 43 1 -0.11 -0.13 -0.05 -0.24 0.01 0.29 0.09 -0.11 -0.18 44 1 -0.15 -0.08 -0.01 -0.19 -0.04 0.10 -0.04 0.04 0.08 45 1 -0.07 -0.07 -0.02 -0.36 -0.07 0.12 0.24 0.13 -0.02 4 5 6 A A A Frequencies -- 45.1611 54.4732 58.4726 Red. masses -- 1.0559 1.5249 2.2670 Frc consts -- 0.0013 0.0027 0.0046 IR Inten -- 0.2886 0.4483 0.5184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.05 2 7 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.01 -0.02 0.05 3 6 0.00 0.00 -0.01 0.00 -0.01 0.04 0.01 -0.02 0.06 4 8 0.00 0.00 -0.02 0.01 -0.03 0.09 0.02 -0.04 0.11 5 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.02 -0.05 6 7 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 -0.02 7 8 -0.01 0.00 0.02 -0.02 0.01 -0.08 -0.03 0.01 -0.12 8 6 -0.01 0.00 -0.01 -0.01 -0.02 0.02 -0.03 -0.04 0.14 9 8 0.00 0.00 0.01 0.00 0.03 -0.01 0.00 0.05 -0.04 10 7 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.05 -0.03 11 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.02 -0.04 12 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.02 13 6 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 16 6 -0.01 0.00 0.01 -0.03 -0.02 0.00 -0.03 -0.01 0.00 17 6 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.01 -0.01 18 6 0.01 0.00 0.00 0.03 0.02 -0.03 0.00 0.00 -0.02 19 6 0.01 0.00 0.00 0.03 0.02 -0.01 0.02 0.01 -0.02 20 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.04 0.01 0.00 21 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.04 -0.02 0.02 22 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.03 0.04 23 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.03 24 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 25 6 0.02 0.01 -0.01 0.05 0.04 -0.01 0.03 0.02 -0.02 26 6 0.00 -0.01 0.00 -0.07 -0.04 0.00 -0.08 -0.03 0.01 27 1 0.02 0.02 0.01 -0.33 -0.35 -0.28 0.20 0.29 0.44 28 1 -0.03 -0.03 0.01 0.31 0.34 -0.20 -0.30 -0.41 0.37 29 1 0.00 0.00 -0.05 -0.03 -0.07 0.57 0.00 -0.03 -0.33 30 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.02 0.01 -0.04 31 1 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.02 -0.05 32 1 -0.01 0.00 0.01 -0.03 -0.02 0.02 -0.01 0.00 -0.01 33 1 -0.01 0.00 0.01 -0.01 0.00 -0.03 -0.05 -0.01 0.00 34 1 0.01 0.00 0.00 0.04 0.03 -0.04 0.00 0.01 -0.02 35 1 -0.01 -0.02 0.00 0.02 0.01 0.00 0.06 0.01 -0.02 36 1 -0.01 -0.02 -0.01 0.02 -0.01 0.01 0.06 -0.03 0.03 37 1 -0.01 -0.01 -0.01 0.00 -0.02 0.02 0.02 -0.05 0.06 38 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.02 -0.03 0.05 39 1 0.01 0.02 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 40 1 0.04 0.01 -0.01 0.05 0.05 -0.02 0.01 0.02 -0.02 41 1 0.02 0.01 0.00 0.06 0.03 0.00 0.05 0.01 -0.02 42 1 0.02 0.00 -0.02 0.05 0.05 -0.02 0.04 0.04 -0.01 43 1 0.05 -0.49 -0.33 -0.06 -0.11 0.00 -0.07 -0.07 0.03 44 1 -0.47 0.07 0.30 -0.14 -0.03 0.02 -0.12 -0.02 0.02 45 1 0.43 0.36 0.00 -0.04 -0.01 0.00 -0.07 0.00 0.00 7 8 9 A A A Frequencies -- 65.2708 78.6302 113.9619 Red. masses -- 3.7905 4.9159 4.8749 Frc consts -- 0.0095 0.0179 0.0373 IR Inten -- 1.6449 0.3193 1.7899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 0.03 -0.02 -0.03 0.04 -0.05 0.00 2 7 -0.01 -0.01 0.05 0.01 0.05 0.05 0.03 0.00 0.00 3 6 0.02 0.00 -0.06 -0.06 0.05 0.03 -0.03 0.01 -0.04 4 8 0.03 -0.02 -0.05 -0.09 0.11 0.06 -0.05 0.06 -0.08 5 6 0.01 0.03 -0.06 -0.04 -0.05 -0.04 -0.01 -0.07 -0.01 6 7 0.03 0.03 -0.15 -0.09 0.00 -0.03 -0.04 -0.04 0.00 7 8 -0.04 0.03 0.15 0.09 -0.04 -0.07 0.09 -0.06 0.03 8 6 -0.03 -0.04 0.20 0.07 0.11 0.15 0.07 0.05 0.11 9 8 -0.01 -0.05 -0.06 -0.04 -0.09 -0.04 -0.02 -0.04 0.00 10 7 -0.01 -0.07 -0.05 -0.05 -0.12 -0.04 0.02 0.21 0.03 11 6 0.03 0.11 -0.04 -0.04 -0.12 -0.05 -0.02 -0.10 -0.01 12 6 0.02 0.02 -0.09 -0.08 0.00 0.00 -0.05 -0.04 -0.01 13 6 0.03 0.07 -0.06 -0.10 0.03 0.03 -0.06 -0.04 0.00 14 6 0.01 0.01 -0.04 -0.05 -0.13 -0.04 0.02 0.19 0.03 15 6 0.02 0.01 -0.02 -0.04 -0.09 -0.02 0.02 0.22 0.03 16 6 -0.01 0.06 0.02 0.03 0.06 0.02 0.00 -0.03 0.00 17 6 -0.05 -0.01 0.07 0.19 0.05 -0.02 0.07 -0.02 -0.02 18 6 -0.06 -0.06 0.04 0.18 0.02 -0.04 0.06 -0.04 -0.03 19 6 -0.02 -0.05 -0.04 0.04 -0.01 -0.03 -0.01 -0.05 -0.02 20 6 0.04 -0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.16 0.02 21 6 0.05 -0.06 0.02 0.01 0.06 0.02 -0.04 -0.06 -0.01 22 6 0.03 -0.03 0.05 0.01 0.10 0.04 -0.06 -0.20 -0.03 23 6 0.00 0.02 0.04 -0.02 0.04 0.03 -0.03 -0.07 -0.01 24 6 0.00 0.04 0.01 -0.05 -0.06 0.00 0.01 0.14 0.02 25 6 -0.04 -0.11 -0.06 0.02 -0.04 -0.04 -0.02 -0.07 -0.02 26 6 0.00 0.12 0.05 0.03 0.11 0.05 -0.01 -0.01 0.01 27 1 -0.27 -0.14 0.10 0.05 0.13 0.17 0.01 0.06 0.12 28 1 0.20 0.07 0.13 0.15 0.07 0.17 0.18 0.04 0.12 29 1 -0.03 -0.07 0.49 0.03 0.16 0.18 0.03 0.09 0.19 30 1 0.03 0.18 -0.11 -0.06 -0.14 -0.02 0.07 -0.26 0.13 31 1 0.04 0.15 0.05 -0.01 -0.14 -0.08 -0.13 -0.17 -0.21 32 1 0.06 0.11 -0.10 -0.20 0.03 0.05 -0.09 -0.03 0.01 33 1 -0.09 -0.02 0.13 0.32 0.08 -0.03 0.12 -0.01 -0.03 34 1 -0.10 -0.11 0.08 0.30 0.01 -0.06 0.10 -0.04 -0.04 35 1 0.06 -0.05 -0.03 -0.01 -0.07 -0.02 0.01 0.24 0.04 36 1 0.07 -0.09 0.03 0.04 0.10 0.03 -0.06 -0.13 -0.02 37 1 0.03 -0.05 0.07 0.02 0.19 0.06 -0.09 -0.39 -0.06 38 1 -0.02 0.04 0.07 -0.03 0.07 0.04 -0.04 -0.16 -0.03 39 1 -0.03 0.07 0.00 -0.07 -0.10 -0.01 0.03 0.19 0.02 40 1 -0.08 -0.17 -0.03 -0.01 -0.07 -0.02 -0.02 -0.09 -0.01 41 1 -0.03 -0.13 -0.14 0.03 -0.06 -0.08 -0.03 -0.07 -0.04 42 1 -0.03 -0.08 -0.05 0.03 -0.02 -0.02 -0.02 -0.08 -0.02 43 1 0.00 0.13 0.04 0.04 0.02 -0.02 -0.01 -0.02 0.01 44 1 0.01 0.12 0.11 -0.05 0.12 0.16 -0.01 -0.01 0.02 45 1 0.00 0.17 0.03 0.11 0.22 0.03 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 121.1138 135.0638 146.6541 Red. masses -- 5.4394 3.1988 3.7134 Frc consts -- 0.0470 0.0344 0.0471 IR Inten -- 1.9366 0.5561 4.2872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.01 0.01 0.01 0.01 -0.02 0.03 2 7 -0.03 0.00 -0.06 0.01 0.00 0.00 0.01 0.00 0.01 3 6 -0.04 0.00 0.03 0.02 0.00 0.02 -0.01 0.00 0.08 4 8 -0.04 -0.01 0.06 0.03 -0.02 0.11 -0.02 -0.01 0.26 5 6 -0.02 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.02 -0.02 6 7 -0.04 -0.01 0.08 0.03 0.01 -0.06 -0.01 0.00 -0.07 7 8 -0.04 0.00 0.23 0.00 0.01 0.00 0.03 -0.02 0.06 8 6 -0.03 0.01 -0.12 0.01 -0.01 -0.10 0.03 0.04 -0.18 9 8 0.08 0.00 -0.06 -0.01 -0.03 0.01 -0.03 -0.12 -0.01 10 7 0.06 0.04 -0.16 -0.01 -0.05 0.04 -0.02 -0.07 -0.01 11 6 -0.08 -0.01 -0.11 0.04 0.07 0.04 0.00 0.05 0.00 12 6 -0.03 -0.01 0.07 0.03 0.01 -0.06 -0.02 -0.01 -0.04 13 6 -0.04 -0.03 0.06 0.02 0.02 -0.05 -0.04 0.01 -0.02 14 6 0.00 0.03 -0.18 0.02 0.01 0.05 0.00 0.04 0.00 15 6 0.02 0.03 -0.14 0.02 0.02 0.04 0.00 0.08 0.01 16 6 0.00 -0.02 0.01 0.01 0.02 -0.02 -0.02 0.02 0.00 17 6 0.07 0.02 -0.03 0.12 0.03 -0.06 -0.05 -0.01 0.02 18 6 0.06 0.04 -0.01 0.10 0.01 -0.06 -0.04 -0.03 0.00 19 6 -0.01 0.02 0.04 0.00 -0.01 -0.04 0.01 -0.02 -0.04 20 6 0.14 0.00 -0.10 -0.01 0.02 0.03 0.00 0.06 0.01 21 6 0.18 -0.03 0.04 -0.03 0.00 -0.01 -0.01 -0.02 0.00 22 6 0.08 -0.04 0.13 -0.01 -0.02 -0.04 -0.02 -0.07 -0.01 23 6 -0.05 -0.01 0.10 0.03 0.00 -0.02 -0.01 -0.01 0.00 24 6 -0.08 0.02 -0.05 0.04 0.02 0.02 0.00 0.07 0.01 25 6 -0.08 0.03 0.09 -0.23 -0.10 0.04 0.13 0.01 -0.09 26 6 -0.04 -0.06 0.01 -0.17 0.00 0.07 0.07 0.08 -0.02 27 1 0.01 -0.01 -0.12 0.08 -0.01 -0.10 0.19 0.00 -0.19 28 1 -0.07 0.02 -0.13 -0.08 0.00 -0.10 -0.10 0.07 -0.20 29 1 -0.03 0.01 -0.15 0.02 -0.01 -0.16 0.02 0.06 -0.30 30 1 -0.12 -0.04 -0.08 0.06 0.12 -0.02 0.04 0.07 -0.03 31 1 -0.12 -0.03 -0.16 0.05 0.10 0.11 -0.02 0.07 0.04 32 1 -0.07 -0.05 0.08 -0.02 0.02 -0.04 -0.03 0.03 -0.03 33 1 0.12 0.04 -0.08 0.17 0.04 -0.06 -0.06 -0.02 0.05 34 1 0.10 0.07 -0.04 0.13 0.00 -0.06 -0.04 -0.05 0.02 35 1 0.22 0.00 -0.18 -0.03 0.02 0.05 0.00 0.08 0.01 36 1 0.29 -0.05 0.07 -0.06 -0.01 -0.02 -0.02 -0.05 0.00 37 1 0.11 -0.06 0.24 -0.02 -0.04 -0.07 -0.04 -0.14 -0.01 38 1 -0.14 -0.02 0.17 0.05 -0.01 -0.04 -0.02 -0.03 0.00 39 1 -0.19 0.04 -0.08 0.07 0.02 0.03 0.00 0.09 0.01 40 1 -0.03 0.09 0.05 -0.21 -0.07 0.02 -0.11 -0.12 -0.01 41 1 -0.17 0.09 0.14 -0.43 0.00 0.01 0.39 -0.17 -0.25 42 1 -0.10 -0.07 0.11 -0.25 -0.29 0.16 0.21 0.33 -0.07 43 1 -0.03 -0.10 0.03 -0.15 -0.12 0.18 0.07 0.13 -0.09 44 1 -0.07 -0.06 -0.02 -0.29 0.02 0.09 0.13 0.07 0.03 45 1 -0.04 -0.07 0.01 -0.23 0.08 0.01 0.11 0.09 -0.01 13 14 15 A A A Frequencies -- 169.3562 182.1449 197.7277 Red. masses -- 6.4111 1.1495 4.2675 Frc consts -- 0.1083 0.0225 0.0983 IR Inten -- 3.4346 0.7589 1.2553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.09 0.00 0.01 0.01 0.05 0.03 -0.01 2 7 -0.03 -0.03 0.37 0.00 0.00 0.03 0.06 0.04 -0.03 3 6 -0.02 0.00 0.05 0.00 0.01 0.00 0.04 0.02 -0.01 4 8 -0.02 0.04 -0.20 0.00 0.02 -0.05 0.02 0.06 0.02 5 6 -0.01 -0.01 0.08 0.00 0.01 0.01 0.00 0.03 -0.02 6 7 -0.02 0.00 0.03 0.00 0.00 0.01 0.04 0.00 -0.02 7 8 -0.04 -0.01 -0.26 -0.01 0.01 -0.01 0.09 0.01 -0.02 8 6 -0.01 0.00 -0.07 0.00 0.00 0.00 0.11 0.10 0.03 9 8 0.05 -0.16 0.04 0.01 0.02 0.01 -0.03 -0.02 -0.02 10 7 0.05 -0.15 -0.04 0.00 0.01 0.00 -0.06 -0.08 -0.04 11 6 -0.03 0.13 0.03 -0.01 0.01 0.00 -0.02 0.15 -0.02 12 6 -0.03 0.00 0.02 0.01 0.00 0.01 0.10 -0.02 0.02 13 6 -0.05 0.00 0.03 0.02 -0.01 0.00 0.14 -0.04 0.00 14 6 0.01 0.03 -0.05 0.00 0.00 0.00 -0.07 0.02 -0.04 15 6 0.03 0.08 -0.06 -0.01 -0.01 -0.01 -0.10 0.03 -0.04 16 6 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.06 -0.07 0.00 17 6 0.01 0.01 0.00 0.03 0.00 -0.01 0.00 -0.07 0.02 18 6 0.00 0.01 0.01 0.01 0.00 0.00 0.02 -0.05 0.03 19 6 -0.02 0.01 0.02 -0.01 -0.01 0.01 0.07 -0.04 0.04 20 6 0.08 0.06 -0.04 0.00 -0.01 -0.01 -0.08 0.03 -0.03 21 6 0.08 -0.03 0.00 0.00 0.00 0.00 -0.08 0.01 0.01 22 6 0.04 -0.08 0.03 0.00 0.01 0.01 -0.12 0.01 0.05 23 6 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.15 0.03 0.05 24 6 0.00 0.08 -0.03 -0.01 -0.01 0.00 -0.15 0.04 0.00 25 6 -0.02 0.01 0.02 -0.03 -0.01 0.02 0.04 -0.05 0.05 26 6 0.02 0.02 0.00 -0.03 -0.04 0.00 -0.01 -0.18 -0.02 27 1 0.20 -0.17 -0.20 0.00 -0.01 -0.01 0.13 0.12 0.04 28 1 -0.21 0.19 -0.19 -0.01 0.01 -0.01 0.18 0.08 0.04 29 1 -0.01 0.01 -0.16 0.00 0.00 0.00 0.07 0.17 0.05 30 1 -0.03 0.25 -0.08 -0.01 0.02 -0.01 -0.02 0.27 -0.14 31 1 -0.09 0.21 0.18 0.00 0.02 0.01 -0.02 0.23 0.14 32 1 -0.06 -0.01 0.03 0.02 -0.01 0.00 0.20 -0.06 0.00 33 1 0.04 0.02 -0.01 0.04 0.00 -0.02 -0.07 -0.08 0.04 34 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 0.04 35 1 0.11 0.09 -0.07 0.00 -0.01 -0.01 -0.07 0.03 -0.05 36 1 0.11 -0.07 0.01 0.01 0.00 0.00 -0.03 -0.01 0.03 37 1 0.03 -0.17 0.06 0.00 0.02 0.01 -0.11 -0.01 0.09 38 1 -0.04 -0.02 0.05 -0.01 0.01 0.01 -0.17 0.03 0.06 39 1 -0.03 0.12 -0.03 -0.02 -0.01 -0.01 -0.20 0.06 -0.02 40 1 0.11 0.07 -0.02 -0.53 -0.24 0.16 0.17 0.00 0.01 41 1 -0.12 0.08 0.11 0.32 -0.29 -0.35 -0.07 0.03 0.14 42 1 -0.06 -0.12 -0.03 0.14 0.48 0.23 0.00 -0.20 0.01 43 1 0.02 0.04 -0.03 -0.02 -0.08 0.04 0.00 -0.24 0.05 44 1 0.05 0.02 0.01 -0.06 -0.03 -0.01 -0.06 -0.17 -0.13 45 1 0.04 0.02 0.01 -0.04 -0.04 0.00 -0.04 -0.26 0.00 16 17 18 A A A Frequencies -- 207.7312 225.7116 256.8930 Red. masses -- 4.5467 3.9584 4.7596 Frc consts -- 0.1156 0.1188 0.1851 IR Inten -- 4.8526 1.7566 1.6553 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.09 0.03 -0.05 -0.01 0.09 -0.02 0.01 2 7 0.02 -0.02 0.25 0.02 -0.04 -0.02 0.09 -0.02 0.01 3 6 0.01 -0.01 0.08 0.01 -0.04 -0.02 0.12 -0.02 -0.01 4 8 0.01 0.01 0.00 0.02 -0.06 -0.03 0.14 -0.06 -0.02 5 6 0.00 -0.01 0.02 0.00 -0.05 -0.01 0.05 -0.01 0.01 6 7 0.01 -0.01 0.01 0.01 -0.01 0.00 0.08 -0.01 -0.01 7 8 0.02 -0.02 0.06 0.06 -0.06 -0.01 0.21 -0.07 0.00 8 6 0.06 0.04 -0.09 -0.01 -0.07 0.00 -0.04 -0.18 -0.01 9 8 0.03 0.12 0.03 -0.02 -0.13 -0.01 0.04 0.03 0.01 10 7 0.04 0.20 0.01 -0.02 -0.07 -0.02 0.03 0.05 0.00 11 6 -0.04 -0.11 -0.02 -0.03 -0.15 -0.03 0.02 0.08 0.00 12 6 0.05 0.00 -0.09 0.09 0.04 -0.01 -0.05 -0.02 0.00 13 6 0.10 0.03 -0.11 0.20 0.09 -0.05 -0.21 -0.04 0.06 14 6 -0.02 0.02 -0.02 -0.03 -0.04 -0.02 -0.01 0.04 -0.02 15 6 -0.05 -0.06 -0.03 -0.03 0.04 -0.01 -0.06 0.00 -0.04 16 6 0.03 0.01 -0.04 0.09 0.08 -0.02 -0.12 -0.01 0.03 17 6 -0.04 -0.03 0.00 -0.03 0.07 0.01 0.01 0.02 -0.03 18 6 -0.01 -0.04 -0.02 -0.04 0.07 0.01 0.01 0.03 -0.03 19 6 0.03 -0.03 -0.07 0.01 0.08 0.00 -0.03 0.02 -0.02 20 6 -0.04 -0.08 -0.03 -0.02 0.05 -0.01 -0.07 -0.02 -0.04 21 6 -0.02 0.00 0.01 -0.03 0.01 0.01 -0.07 0.00 0.00 22 6 -0.03 0.08 0.03 -0.05 -0.04 0.02 -0.09 0.05 0.05 23 6 -0.06 0.01 0.02 -0.06 0.00 0.02 -0.12 0.02 0.04 24 6 -0.08 -0.08 -0.01 -0.05 0.05 0.00 -0.12 -0.02 0.00 25 6 0.02 -0.10 -0.12 -0.01 0.19 0.09 -0.07 0.05 0.02 26 6 -0.05 0.06 0.03 -0.08 0.09 0.08 0.05 0.11 0.00 27 1 0.27 -0.09 -0.17 -0.05 -0.07 0.00 -0.16 -0.18 -0.03 28 1 -0.09 0.17 -0.17 -0.02 -0.08 0.01 -0.16 -0.18 -0.02 29 1 0.04 0.08 -0.18 0.01 -0.11 0.01 0.06 -0.34 -0.02 30 1 -0.08 -0.22 0.09 -0.04 -0.28 0.10 0.04 0.15 -0.07 31 1 -0.05 -0.18 -0.16 -0.04 -0.23 -0.19 0.01 0.13 0.10 32 1 0.14 0.06 -0.14 0.25 0.11 -0.08 -0.28 -0.04 0.08 33 1 -0.12 -0.05 0.06 -0.13 0.05 0.05 0.12 0.05 -0.07 34 1 -0.05 -0.07 0.01 -0.11 0.05 0.04 0.07 0.04 -0.06 35 1 -0.04 -0.11 -0.04 -0.02 0.07 -0.01 -0.07 -0.03 -0.04 36 1 0.00 0.02 0.02 -0.01 0.00 0.01 -0.02 0.00 0.02 37 1 -0.01 0.18 0.06 -0.06 -0.10 0.02 -0.08 0.09 0.07 38 1 -0.07 0.03 0.03 -0.06 -0.01 0.02 -0.12 0.02 0.05 39 1 -0.11 -0.11 -0.03 -0.07 0.07 0.00 -0.17 -0.02 -0.02 40 1 0.15 -0.10 -0.11 -0.11 0.26 0.04 -0.15 0.05 0.01 41 1 -0.08 -0.04 -0.08 0.05 0.17 0.13 -0.05 0.03 -0.01 42 1 -0.03 -0.22 -0.19 0.02 0.25 0.17 -0.04 0.08 0.10 43 1 -0.05 0.03 0.10 -0.07 0.00 0.21 0.04 0.23 -0.15 44 1 -0.08 0.07 0.09 -0.17 0.10 0.12 0.17 0.08 0.10 45 1 -0.11 0.13 -0.02 -0.17 0.18 0.01 0.13 0.14 0.01 19 20 21 A A A Frequencies -- 274.6962 279.6043 298.2444 Red. masses -- 3.2864 4.9198 4.2173 Frc consts -- 0.1461 0.2266 0.2210 IR Inten -- 6.6135 1.9243 1.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.01 0.00 -0.01 0.00 -0.01 -0.07 0.00 2 7 0.01 0.07 0.08 0.01 -0.05 0.20 -0.03 0.00 0.01 3 6 0.02 0.08 0.02 0.02 -0.03 -0.02 -0.07 0.00 -0.01 4 8 -0.03 0.16 0.02 0.05 -0.08 -0.05 -0.12 0.08 0.01 5 6 0.00 0.03 -0.05 0.02 0.01 -0.18 -0.05 -0.05 -0.04 6 7 -0.01 0.04 -0.04 0.04 0.01 -0.19 -0.06 -0.04 -0.05 7 8 0.10 0.06 0.03 -0.09 0.02 0.09 0.12 -0.12 0.00 8 6 -0.20 -0.17 -0.04 0.11 0.06 -0.04 -0.06 -0.04 -0.01 9 8 -0.03 -0.01 -0.04 -0.08 0.00 -0.15 -0.06 -0.06 -0.04 10 7 -0.04 -0.03 -0.01 -0.09 0.05 -0.04 -0.02 0.16 0.01 11 6 0.01 -0.09 -0.04 0.07 -0.05 -0.12 0.01 0.18 0.01 12 6 0.01 0.02 0.01 0.02 0.00 0.03 -0.03 -0.04 0.01 13 6 0.03 0.02 0.02 -0.08 0.01 0.10 0.07 0.00 -0.02 14 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.01 0.13 0.02 15 6 0.01 0.00 0.03 0.01 -0.02 0.08 0.02 -0.02 0.03 16 6 0.02 0.01 0.02 -0.05 0.01 0.07 0.08 0.00 -0.03 17 6 0.00 0.00 0.03 0.02 0.03 0.03 0.05 -0.02 -0.01 18 6 0.02 -0.01 0.03 0.03 0.01 0.01 -0.04 -0.04 0.01 19 6 0.02 -0.01 0.02 0.02 0.01 0.04 -0.05 -0.04 0.03 20 6 0.00 0.02 0.03 -0.04 -0.02 0.07 0.02 -0.10 0.02 21 6 -0.01 0.01 0.00 -0.06 0.00 0.01 0.03 -0.04 -0.01 22 6 0.00 -0.02 -0.02 -0.02 0.02 -0.03 0.07 0.09 -0.02 23 6 0.02 0.00 -0.01 0.03 -0.01 -0.01 0.06 -0.02 -0.03 24 6 0.03 0.02 0.02 0.04 -0.03 0.05 0.04 -0.11 -0.01 25 6 0.02 -0.07 -0.01 -0.03 0.11 0.14 0.05 0.11 0.07 26 6 0.00 -0.11 -0.04 0.05 -0.08 -0.04 -0.03 0.01 0.05 27 1 -0.33 -0.20 -0.07 0.32 -0.03 -0.10 -0.08 -0.05 -0.02 28 1 -0.43 -0.13 -0.06 0.05 0.16 -0.10 -0.10 -0.03 -0.01 29 1 -0.03 -0.43 -0.07 0.04 0.17 -0.11 -0.03 -0.08 -0.01 30 1 -0.01 -0.19 0.06 0.11 -0.12 -0.05 0.11 0.35 -0.17 31 1 0.04 -0.16 -0.17 0.10 -0.09 -0.20 -0.06 0.31 0.25 32 1 0.05 0.02 0.01 -0.11 0.01 0.10 0.11 0.00 -0.04 33 1 -0.01 0.00 0.04 0.08 0.05 0.02 0.05 -0.01 -0.01 34 1 0.01 -0.01 0.03 0.06 0.02 0.00 -0.05 -0.04 0.01 35 1 -0.01 0.03 0.04 -0.07 -0.02 0.10 0.01 -0.14 0.01 36 1 -0.03 0.01 0.00 -0.11 0.01 -0.01 -0.01 -0.05 -0.02 37 1 -0.01 -0.05 -0.03 -0.03 0.05 -0.07 0.09 0.22 -0.02 38 1 0.03 -0.01 -0.02 0.07 -0.01 -0.05 0.07 -0.01 -0.03 39 1 0.05 0.03 0.02 0.08 -0.05 0.06 0.07 -0.18 0.00 40 1 0.10 -0.09 0.00 -0.11 0.21 0.08 0.09 0.24 -0.02 41 1 -0.02 -0.04 -0.02 -0.02 0.13 0.21 0.12 0.12 0.25 42 1 0.00 -0.12 -0.06 0.00 0.11 0.25 0.04 0.15 0.02 43 1 0.01 -0.15 -0.03 0.04 -0.06 -0.13 -0.02 -0.05 0.16 44 1 -0.04 -0.10 -0.17 0.07 -0.09 -0.14 -0.09 0.02 0.08 45 1 0.02 -0.21 0.00 0.13 -0.20 0.04 -0.11 0.07 0.00 22 23 24 A A A Frequencies -- 325.9551 332.4572 343.8501 Red. masses -- 4.2373 3.6390 5.4582 Frc consts -- 0.2652 0.2370 0.3802 IR Inten -- 1.5952 1.4918 4.5332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.01 0.02 0.00 0.02 0.11 0.01 2 7 0.02 0.01 0.06 0.00 0.02 -0.02 0.06 0.03 -0.04 3 6 0.01 0.01 0.03 -0.02 0.02 0.00 0.07 0.05 -0.02 4 8 -0.02 0.08 -0.02 -0.06 0.10 0.00 0.05 0.09 0.03 5 6 0.01 0.03 -0.05 -0.01 0.00 0.02 0.06 0.03 0.03 6 7 0.00 -0.04 0.05 -0.01 -0.01 0.00 0.05 0.02 -0.06 7 8 0.00 0.03 0.05 -0.04 0.03 -0.01 -0.20 0.21 -0.04 8 6 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.03 0.00 9 8 0.00 0.22 -0.05 -0.01 -0.07 0.01 0.03 -0.23 0.02 10 7 -0.05 -0.10 -0.03 0.00 0.03 0.01 0.07 0.05 0.02 11 6 0.01 0.01 -0.04 -0.02 0.00 0.01 0.04 -0.06 0.01 12 6 -0.02 -0.07 0.00 0.11 -0.01 -0.04 -0.03 -0.03 0.01 13 6 0.00 -0.12 -0.06 0.02 -0.05 -0.03 -0.04 -0.09 -0.02 14 6 -0.02 -0.13 -0.02 0.00 0.04 0.01 0.05 0.12 0.02 15 6 0.00 -0.02 0.03 0.00 0.01 0.00 -0.01 0.03 -0.02 16 6 0.03 -0.12 -0.08 -0.13 -0.09 0.02 0.05 -0.07 -0.06 17 6 0.04 -0.13 -0.08 -0.17 -0.12 0.04 0.11 -0.08 -0.08 18 6 -0.04 -0.09 -0.04 0.15 -0.02 -0.08 -0.08 -0.08 0.01 19 6 -0.05 -0.08 0.01 0.23 0.01 -0.08 -0.10 -0.08 0.05 20 6 0.00 0.08 0.04 0.01 -0.02 -0.01 -0.04 -0.05 -0.03 21 6 -0.01 0.05 0.01 0.01 -0.02 0.00 -0.04 -0.04 -0.01 22 6 -0.02 -0.09 -0.02 0.02 0.02 0.00 -0.04 0.09 0.03 23 6 0.02 0.02 0.00 0.01 -0.01 0.00 -0.06 -0.01 0.02 24 6 0.04 0.09 0.03 0.00 -0.03 -0.01 -0.07 -0.07 -0.01 25 6 0.03 0.09 0.07 -0.06 0.04 0.10 0.05 0.04 0.05 26 6 -0.01 0.13 0.10 0.06 0.07 0.02 -0.02 0.05 0.06 27 1 0.03 -0.04 -0.03 -0.05 0.01 0.01 -0.05 -0.01 0.02 28 1 -0.04 0.02 -0.03 -0.02 -0.02 0.01 0.00 -0.05 0.02 29 1 0.02 -0.03 -0.03 -0.01 -0.02 0.01 0.05 -0.09 0.01 30 1 -0.02 0.09 -0.11 -0.01 -0.04 0.04 0.06 -0.25 0.19 31 1 0.09 0.04 0.06 -0.04 -0.02 -0.03 0.00 -0.18 -0.24 32 1 0.01 -0.16 -0.04 0.06 -0.07 -0.03 -0.04 -0.13 0.01 33 1 0.07 -0.12 -0.12 -0.34 -0.15 0.10 0.23 -0.05 -0.14 34 1 -0.06 -0.06 -0.06 0.18 0.01 -0.11 -0.12 -0.05 0.00 35 1 0.00 0.12 0.06 0.01 -0.04 -0.01 -0.05 -0.09 -0.04 36 1 -0.03 0.08 0.01 0.01 -0.03 0.00 -0.01 -0.08 0.00 37 1 -0.05 -0.21 -0.05 0.03 0.06 0.01 -0.02 0.19 0.06 38 1 0.04 0.02 -0.02 0.00 -0.01 0.00 -0.07 -0.03 0.02 39 1 0.07 0.16 0.05 0.00 -0.05 -0.01 -0.12 -0.14 -0.03 40 1 0.03 0.22 -0.03 -0.30 0.09 0.06 0.13 0.13 -0.02 41 1 0.11 0.09 0.25 -0.20 0.09 0.01 0.15 0.03 0.22 42 1 0.04 0.13 0.06 -0.01 -0.05 0.44 0.04 0.09 -0.07 43 1 -0.01 0.18 0.16 0.04 0.24 -0.15 -0.01 0.04 0.14 44 1 0.04 0.11 0.37 0.23 0.04 0.15 -0.02 0.05 0.20 45 1 -0.11 0.36 -0.03 0.14 0.12 0.03 -0.10 0.19 -0.04 25 26 27 A A A Frequencies -- 403.6203 407.7111 413.2400 Red. masses -- 4.9315 6.6940 2.9871 Frc consts -- 0.4733 0.6556 0.3005 IR Inten -- 6.1503 11.7173 0.0493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.03 -0.12 -0.02 0.00 0.00 0.00 2 7 -0.02 0.03 0.00 0.09 -0.14 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.06 -0.02 -0.04 0.00 0.00 0.00 0.00 4 8 0.05 -0.07 -0.04 -0.19 0.25 0.02 0.00 0.00 0.00 5 6 0.00 0.01 -0.05 0.08 -0.08 -0.03 0.00 0.00 0.00 6 7 -0.02 0.00 0.23 -0.01 -0.08 0.04 0.00 0.00 -0.02 7 8 0.04 0.01 0.00 -0.19 -0.03 0.01 0.00 0.00 0.00 8 6 -0.03 0.03 0.00 0.13 -0.17 -0.01 0.00 0.00 0.00 9 8 0.04 -0.11 -0.12 0.17 0.03 -0.04 -0.01 0.02 0.01 10 7 -0.01 -0.03 -0.15 0.15 0.02 -0.05 -0.01 0.00 0.01 11 6 -0.02 0.06 -0.15 0.10 0.04 -0.04 0.00 -0.01 0.01 12 6 0.00 0.03 0.08 -0.01 -0.03 -0.03 0.00 0.00 -0.01 13 6 0.05 -0.06 0.00 0.01 0.06 0.01 0.00 0.00 0.00 14 6 0.02 0.10 -0.11 0.08 -0.05 -0.06 -0.01 -0.03 0.01 15 6 0.04 0.02 0.13 0.03 -0.04 0.04 -0.01 -0.02 -0.01 16 6 0.00 -0.06 -0.04 0.01 0.08 0.06 0.00 0.00 0.00 17 6 -0.05 -0.02 -0.05 -0.02 0.10 0.06 0.00 0.00 0.00 18 6 0.00 0.10 -0.01 0.01 0.04 0.00 0.00 -0.01 0.00 19 6 0.01 0.10 0.04 -0.01 0.03 -0.06 0.00 -0.01 0.00 20 6 -0.05 0.00 0.14 -0.08 0.04 0.04 0.04 0.22 0.01 21 6 -0.11 -0.04 0.02 -0.12 0.02 0.01 -0.02 -0.19 -0.02 22 6 -0.04 0.06 -0.02 -0.14 -0.01 0.02 0.00 -0.03 0.00 23 6 0.05 0.00 0.01 -0.04 0.03 0.05 0.04 0.22 0.02 24 6 0.06 -0.08 0.12 -0.02 0.00 0.10 -0.04 -0.19 -0.03 25 6 0.00 -0.09 -0.07 -0.04 0.03 -0.08 0.00 0.01 0.01 26 6 0.00 0.06 0.04 0.01 -0.04 0.00 0.00 0.00 0.00 27 1 -0.04 0.03 0.00 0.13 -0.16 0.00 0.00 0.00 0.00 28 1 -0.02 0.04 0.00 0.15 -0.18 0.00 0.00 0.00 0.00 29 1 -0.03 0.03 0.01 0.14 -0.18 -0.01 0.00 0.00 0.00 30 1 -0.02 0.02 -0.12 0.12 0.23 -0.22 0.00 0.00 0.00 31 1 -0.12 0.05 -0.19 0.09 0.16 0.20 0.01 -0.01 0.02 32 1 0.09 -0.12 0.03 -0.03 0.15 -0.03 -0.01 0.00 0.00 33 1 -0.12 -0.02 -0.13 -0.04 0.09 0.09 0.01 0.00 0.01 34 1 -0.01 0.17 -0.05 0.05 -0.03 0.04 0.00 -0.01 0.00 35 1 -0.13 0.01 0.21 -0.13 0.09 0.11 0.10 0.48 0.03 36 1 -0.20 -0.09 0.00 -0.11 0.02 0.01 -0.05 -0.41 -0.04 37 1 -0.05 0.12 -0.09 -0.15 -0.04 -0.02 0.00 -0.07 0.00 38 1 0.13 0.00 -0.06 0.03 0.07 0.00 0.07 0.46 0.05 39 1 0.11 -0.17 0.13 -0.04 0.01 0.09 -0.08 -0.42 -0.06 40 1 0.06 -0.27 0.05 -0.03 0.03 -0.07 0.00 0.02 0.00 41 1 -0.06 -0.11 -0.26 -0.05 0.04 -0.09 0.01 0.01 0.02 42 1 -0.03 -0.12 -0.15 -0.04 0.02 -0.08 0.00 0.01 0.01 43 1 -0.01 0.11 0.06 0.01 -0.08 -0.02 0.00 0.00 0.00 44 1 0.05 0.05 0.19 -0.03 -0.03 -0.13 0.00 0.00 -0.01 45 1 -0.05 0.18 -0.03 0.05 -0.14 0.05 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 449.9033 460.1449 466.9742 Red. masses -- 5.5992 4.1830 3.9513 Frc consts -- 0.6677 0.5218 0.5077 IR Inten -- 22.2013 1.4977 12.4109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.05 0.03 0.02 -0.01 0.01 -0.04 -0.03 2 7 -0.12 0.09 -0.01 0.05 -0.01 0.00 0.02 -0.05 0.02 3 6 -0.05 0.05 -0.03 0.04 0.00 0.01 -0.01 -0.01 -0.01 4 8 0.03 -0.10 0.01 0.03 0.02 0.00 -0.03 0.02 0.00 5 6 0.02 -0.01 0.03 -0.01 -0.02 -0.03 0.02 -0.01 -0.04 6 7 -0.02 0.06 -0.10 0.01 0.00 0.03 -0.01 0.01 -0.02 7 8 0.05 -0.02 -0.03 -0.04 0.05 0.01 -0.03 -0.03 0.02 8 6 -0.16 0.14 0.01 0.05 -0.05 0.00 0.04 -0.05 0.00 9 8 0.18 -0.08 0.02 -0.11 -0.16 -0.02 -0.02 0.04 -0.02 10 7 0.20 0.13 -0.06 -0.05 0.24 0.04 -0.01 -0.04 0.04 11 6 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.07 0.00 0.02 12 6 -0.05 0.01 -0.01 0.03 0.02 0.06 -0.07 0.03 0.14 13 6 0.02 0.06 -0.04 0.01 -0.04 0.04 0.11 0.07 0.02 14 6 0.06 -0.14 -0.09 -0.07 -0.18 0.01 0.03 0.02 0.05 15 6 0.03 -0.13 0.03 -0.05 -0.16 -0.03 0.00 0.03 -0.03 16 6 -0.04 0.04 -0.04 0.01 -0.04 -0.02 -0.13 0.04 -0.10 17 6 0.00 -0.06 0.02 -0.02 0.01 -0.05 -0.07 -0.02 -0.06 18 6 0.06 -0.10 -0.02 -0.03 0.09 0.01 0.10 0.04 -0.06 19 6 0.00 -0.11 0.04 0.01 0.08 0.04 -0.06 -0.03 0.19 20 6 -0.05 0.03 0.05 0.03 0.02 -0.01 0.00 0.00 -0.04 21 6 -0.08 0.08 0.01 0.05 0.09 0.01 0.01 -0.02 -0.01 22 6 -0.12 -0.07 0.00 0.02 -0.13 -0.02 0.00 0.02 0.01 23 6 0.00 0.04 0.05 0.02 0.07 -0.01 -0.03 -0.01 0.00 24 6 0.02 0.03 0.10 0.01 0.05 -0.03 -0.03 0.00 -0.03 25 6 0.05 0.00 0.12 0.00 -0.05 -0.03 0.09 -0.14 0.13 26 6 -0.04 0.02 -0.08 0.00 0.02 0.03 -0.10 0.13 -0.15 27 1 -0.17 0.15 0.01 0.04 -0.05 0.00 0.06 -0.06 -0.01 28 1 -0.15 0.13 0.02 0.04 -0.04 0.00 0.04 -0.04 -0.01 29 1 -0.16 0.14 0.01 0.07 -0.07 0.00 0.04 -0.05 -0.01 30 1 -0.12 0.15 -0.16 -0.08 0.30 -0.27 0.15 -0.02 0.03 31 1 0.09 0.06 0.17 0.14 0.16 0.36 0.07 -0.01 0.01 32 1 0.11 0.06 -0.06 0.02 -0.09 0.07 0.37 0.00 0.00 33 1 0.04 -0.06 0.11 -0.04 0.01 -0.12 -0.02 -0.01 -0.03 34 1 0.13 -0.08 -0.06 -0.07 0.13 -0.01 0.26 0.21 -0.21 35 1 -0.11 0.10 0.12 0.07 0.12 -0.03 0.02 -0.02 -0.06 36 1 -0.06 0.17 0.02 0.07 0.23 0.02 0.03 -0.05 -0.01 37 1 -0.14 -0.16 -0.04 0.01 -0.26 -0.02 0.01 0.04 0.04 38 1 0.07 0.12 0.00 0.01 0.18 0.02 -0.05 -0.03 0.02 39 1 0.01 0.12 0.10 0.04 0.18 -0.02 -0.06 -0.02 -0.04 40 1 0.00 0.11 0.04 0.06 -0.17 0.06 0.20 -0.25 0.21 41 1 0.11 -0.01 0.24 -0.05 -0.05 -0.16 0.14 -0.18 0.07 42 1 0.07 0.05 0.15 -0.02 -0.08 -0.09 0.06 -0.09 -0.06 43 1 -0.04 0.00 -0.11 0.00 0.06 0.04 -0.10 0.19 -0.21 44 1 -0.05 0.02 -0.14 0.03 0.02 0.12 -0.04 0.12 -0.09 45 1 -0.01 -0.04 -0.05 -0.03 0.10 -0.02 -0.06 0.16 -0.15 31 32 33 A A A Frequencies -- 473.4915 493.6983 530.0214 Red. masses -- 3.4229 4.5332 4.8114 Frc consts -- 0.4521 0.6510 0.7964 IR Inten -- 5.2659 3.4662 2.4720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.05 -0.05 -0.06 0.02 0.05 -0.09 2 7 -0.01 -0.03 -0.01 -0.11 0.03 0.04 0.01 0.05 0.02 3 6 -0.02 -0.02 -0.01 -0.07 0.03 -0.02 0.00 0.01 0.11 4 8 -0.05 0.03 0.01 -0.06 -0.01 0.00 0.05 -0.06 -0.05 5 6 -0.01 0.01 0.02 0.05 -0.01 -0.11 0.03 -0.04 -0.11 6 7 0.01 0.01 -0.01 0.00 0.04 -0.07 -0.06 -0.05 0.28 7 8 0.01 -0.04 -0.01 0.01 -0.08 0.03 -0.01 0.07 0.04 8 6 0.01 -0.01 0.00 -0.13 0.10 0.00 -0.03 0.03 0.00 9 8 0.02 0.01 0.01 0.05 0.01 -0.05 -0.05 -0.06 -0.11 10 7 0.01 -0.01 -0.02 0.07 -0.03 0.09 -0.04 0.02 0.07 11 6 -0.02 0.00 -0.01 0.21 -0.04 0.05 0.16 -0.01 0.01 12 6 0.15 0.06 0.00 0.05 0.04 0.05 -0.11 -0.05 -0.03 13 6 -0.13 0.01 0.08 0.00 -0.10 0.03 -0.05 0.06 -0.03 14 6 0.00 0.01 -0.02 0.11 -0.02 0.11 0.05 -0.05 0.09 15 6 0.00 0.00 0.01 0.03 0.01 -0.07 0.01 0.04 -0.04 16 6 0.06 0.07 -0.12 0.05 -0.12 0.00 0.10 0.12 -0.05 17 6 0.06 0.01 -0.07 -0.01 -0.01 -0.06 -0.03 -0.01 0.08 18 6 -0.17 -0.05 0.05 -0.05 0.12 0.03 0.02 -0.11 -0.01 19 6 0.21 0.02 0.02 0.04 0.12 0.02 0.08 -0.08 -0.09 20 6 0.00 0.00 0.02 -0.02 0.01 -0.10 0.00 0.01 -0.07 21 6 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.01 -0.02 -0.02 22 6 0.00 0.00 0.00 -0.07 0.02 0.04 -0.02 0.03 0.02 23 6 0.01 0.00 0.00 -0.06 0.00 0.04 -0.04 -0.01 0.01 24 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.03 0.01 -0.03 25 6 0.06 -0.08 0.10 -0.02 -0.01 -0.06 0.00 0.01 0.02 26 6 -0.06 0.07 -0.11 0.06 -0.03 0.12 -0.04 0.02 -0.08 27 1 0.02 -0.01 0.00 -0.08 0.08 -0.01 -0.05 0.01 -0.02 28 1 0.03 -0.02 0.00 -0.13 0.11 -0.01 -0.08 0.05 -0.01 29 1 0.00 0.01 0.00 -0.14 0.13 -0.01 -0.01 -0.01 -0.01 30 1 -0.05 -0.02 0.02 0.35 -0.04 0.04 0.31 0.14 -0.15 31 1 -0.04 -0.01 -0.04 0.30 -0.04 0.06 0.24 0.08 0.21 32 1 -0.40 -0.12 0.22 -0.03 -0.16 0.08 -0.18 0.11 -0.03 33 1 0.04 0.00 -0.01 -0.08 -0.01 -0.20 -0.15 -0.05 0.28 34 1 -0.54 -0.06 0.16 -0.15 0.16 0.03 -0.04 -0.20 0.06 35 1 -0.01 0.00 0.02 -0.02 0.00 -0.10 0.01 -0.03 -0.09 36 1 -0.02 0.00 0.00 0.07 -0.03 -0.01 0.05 -0.07 -0.01 37 1 0.00 0.01 -0.01 -0.06 0.02 0.07 -0.01 0.03 0.05 38 1 0.01 -0.01 -0.01 -0.07 -0.01 0.04 -0.06 -0.06 0.02 39 1 0.02 -0.01 0.01 -0.15 0.02 -0.05 -0.09 -0.02 -0.05 40 1 -0.01 -0.12 0.13 0.02 -0.15 0.04 -0.11 0.14 -0.07 41 1 -0.08 -0.04 -0.02 -0.11 0.00 -0.21 -0.01 0.04 0.09 42 1 0.06 -0.19 0.25 -0.04 -0.08 -0.08 0.04 0.01 0.19 43 1 -0.06 0.02 0.00 0.05 0.01 0.16 -0.02 -0.11 0.03 44 1 -0.12 0.08 -0.10 0.09 -0.04 0.26 -0.17 0.05 -0.23 45 1 -0.14 0.11 -0.15 -0.01 0.09 0.04 -0.08 -0.06 -0.07 34 35 36 A A A Frequencies -- 556.3045 585.2192 614.8697 Red. masses -- 3.0638 4.2713 11.2576 Frc consts -- 0.5586 0.8619 2.5076 IR Inten -- 6.7713 1.1622 19.8110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.04 0.02 0.04 -0.13 -0.28 -0.01 2 7 -0.01 -0.01 0.00 0.04 0.00 0.01 -0.10 0.06 -0.03 3 6 -0.01 -0.01 0.02 0.00 0.02 -0.08 0.30 0.21 0.04 4 8 -0.02 0.00 -0.01 0.02 -0.05 0.02 0.35 0.29 0.04 5 6 0.01 0.02 -0.01 0.00 -0.01 0.03 0.04 -0.16 -0.01 6 7 0.00 -0.01 0.04 -0.05 0.01 -0.14 0.20 -0.03 0.03 7 8 0.01 -0.01 0.00 0.00 0.04 -0.01 -0.23 -0.32 0.00 8 6 0.00 0.00 0.00 0.05 -0.05 0.00 -0.18 0.15 0.00 9 8 0.00 0.00 -0.01 0.02 0.04 0.03 -0.02 0.01 0.03 10 7 -0.01 -0.07 0.01 0.03 -0.01 -0.02 -0.08 -0.01 -0.01 11 6 0.04 0.06 -0.01 -0.04 0.01 0.01 -0.03 -0.02 -0.05 12 6 -0.01 0.00 -0.01 -0.26 -0.05 0.12 -0.05 -0.06 0.04 13 6 0.00 0.01 -0.01 -0.07 -0.03 0.04 -0.02 0.01 0.04 14 6 0.05 0.24 0.04 0.00 0.02 -0.02 -0.07 0.03 -0.02 15 6 -0.04 -0.23 -0.03 0.00 -0.01 0.01 -0.06 0.00 0.03 16 6 0.00 0.01 0.00 0.28 0.03 -0.12 0.07 0.05 -0.03 17 6 0.00 0.00 0.01 -0.17 -0.03 0.03 -0.05 0.03 0.02 18 6 0.01 -0.02 0.00 0.07 0.06 -0.05 0.02 0.00 -0.04 19 6 0.00 -0.01 -0.01 0.09 0.04 -0.01 0.01 -0.01 -0.02 20 6 -0.01 -0.05 -0.01 0.00 0.00 0.01 0.03 -0.01 0.05 21 6 0.02 0.11 0.01 0.00 0.00 0.00 0.03 0.00 0.02 22 6 -0.03 -0.15 -0.01 0.00 -0.01 0.00 0.06 -0.01 -0.03 23 6 0.01 0.11 0.01 0.01 0.00 0.00 -0.02 0.01 -0.05 24 6 -0.01 -0.04 -0.01 0.01 -0.01 0.01 -0.03 0.00 -0.02 25 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 26 6 0.00 0.00 -0.01 0.04 -0.01 0.03 -0.01 0.02 -0.02 27 1 0.00 0.00 0.00 0.02 -0.04 0.00 -0.14 0.16 0.01 28 1 0.00 0.00 0.00 0.02 -0.05 0.00 -0.10 0.12 0.02 29 1 -0.01 0.01 0.00 0.07 -0.08 0.00 -0.17 0.14 0.01 30 1 0.20 -0.24 0.26 -0.07 -0.01 0.03 0.01 -0.02 -0.06 31 1 -0.14 -0.09 -0.35 -0.08 0.00 -0.01 -0.13 0.01 -0.02 32 1 -0.01 0.01 -0.01 -0.10 -0.07 0.08 -0.02 0.03 0.03 33 1 0.00 0.00 0.03 -0.54 -0.11 0.13 -0.13 0.01 0.09 34 1 0.01 -0.03 0.00 0.04 0.08 -0.05 0.04 -0.02 -0.03 35 1 0.04 0.21 0.01 -0.01 0.01 0.02 0.05 0.00 0.03 36 1 0.08 0.42 0.04 -0.01 0.02 0.00 -0.04 0.02 0.00 37 1 -0.03 -0.15 -0.01 0.00 0.00 -0.01 0.07 -0.01 0.00 38 1 0.06 0.41 0.05 0.02 0.02 0.00 -0.05 0.03 -0.02 39 1 0.03 0.24 0.02 0.01 0.01 0.01 0.04 0.00 0.00 40 1 -0.01 0.02 -0.01 -0.06 -0.06 0.04 -0.01 -0.01 -0.01 41 1 0.01 0.00 0.02 -0.11 0.03 -0.09 -0.03 0.00 -0.02 42 1 0.00 0.01 0.01 0.01 -0.09 0.13 0.00 -0.03 0.02 43 1 0.00 -0.01 -0.01 0.06 -0.21 0.38 0.00 -0.04 0.07 44 1 -0.01 0.01 -0.03 -0.16 0.02 0.03 -0.07 0.04 -0.05 45 1 0.00 -0.01 0.00 -0.20 0.08 -0.09 -0.07 0.03 -0.05 37 38 39 A A A Frequencies -- 632.4351 675.4686 693.7838 Red. masses -- 6.4275 7.4276 6.7144 Frc consts -- 1.5147 1.9967 1.9042 IR Inten -- 0.0477 8.8083 30.4022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.10 -0.01 0.04 0.02 -0.08 2 7 0.00 0.00 0.00 -0.01 0.04 0.02 0.00 0.01 0.02 3 6 -0.02 -0.01 0.00 0.05 -0.09 -0.02 -0.06 -0.01 0.02 4 8 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.06 -0.04 -0.02 5 6 0.00 0.01 0.01 -0.04 -0.06 0.01 0.05 -0.03 -0.11 6 7 -0.01 0.00 0.00 0.02 -0.19 -0.04 -0.01 0.00 -0.01 7 8 0.01 0.01 0.00 0.05 0.11 0.00 0.01 0.04 0.02 8 6 0.00 0.00 0.00 -0.08 0.09 0.00 -0.03 0.02 0.00 9 8 0.00 0.00 0.02 -0.01 0.02 -0.01 0.19 -0.02 0.07 10 7 -0.01 0.00 0.01 0.03 -0.01 0.00 0.08 -0.02 0.05 11 6 0.03 0.00 0.01 -0.04 -0.01 0.04 0.06 0.00 -0.08 12 6 0.00 0.01 0.00 0.09 -0.26 0.11 0.00 -0.02 0.01 13 6 0.00 0.00 -0.01 0.13 0.04 0.31 0.01 0.01 0.03 14 6 0.01 0.00 0.00 0.02 0.02 0.00 -0.10 0.01 0.02 15 6 0.04 -0.02 0.13 0.04 -0.01 -0.01 -0.26 0.03 0.07 16 6 0.00 0.00 0.00 -0.02 0.06 0.06 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.09 0.27 -0.13 -0.01 0.03 -0.02 18 6 0.00 0.00 0.00 -0.13 -0.08 -0.33 -0.02 -0.01 -0.04 19 6 0.00 0.00 0.00 0.02 -0.11 -0.07 0.00 -0.01 0.00 20 6 0.28 -0.06 0.14 0.00 0.00 -0.03 -0.02 -0.02 0.25 21 6 0.19 0.00 -0.30 0.00 0.01 -0.03 -0.01 -0.03 0.24 22 6 -0.04 0.02 -0.14 -0.04 0.00 0.01 0.27 -0.03 -0.07 23 6 -0.30 0.07 -0.16 0.01 0.00 0.03 -0.12 0.03 -0.21 24 6 -0.18 0.00 0.26 0.01 -0.01 0.03 -0.12 0.05 -0.19 25 6 0.00 0.00 0.00 0.00 -0.04 -0.03 0.01 -0.01 0.01 26 6 0.00 0.00 0.00 0.02 0.01 0.07 0.01 -0.01 0.02 27 1 0.00 0.00 0.00 -0.05 0.08 0.00 -0.03 0.01 -0.01 28 1 0.00 0.00 0.00 -0.07 0.10 0.00 -0.06 0.03 -0.01 29 1 0.00 0.00 0.00 -0.09 0.11 0.00 -0.02 0.00 -0.01 30 1 0.03 0.00 0.01 0.00 0.02 0.00 0.21 0.02 -0.12 31 1 0.04 -0.01 0.01 -0.09 0.01 0.08 0.12 0.03 -0.02 32 1 0.00 0.00 0.00 0.14 0.13 0.25 0.02 0.02 0.02 33 1 0.00 0.00 0.00 -0.01 0.28 -0.03 0.00 0.03 -0.01 34 1 0.00 0.00 0.00 -0.10 -0.17 -0.28 -0.01 -0.01 -0.04 35 1 0.15 -0.05 0.26 -0.02 0.02 0.00 0.17 0.00 0.08 36 1 0.04 0.03 -0.34 0.04 0.02 -0.02 -0.33 0.04 0.15 37 1 0.06 -0.04 0.28 -0.03 0.02 0.01 0.28 -0.01 -0.07 38 1 -0.17 0.06 -0.29 0.05 0.02 0.00 -0.36 0.06 0.02 39 1 -0.04 -0.02 0.30 -0.01 0.01 0.02 0.13 0.01 -0.12 40 1 0.00 0.00 0.00 -0.01 -0.06 -0.01 0.00 -0.01 0.01 41 1 0.00 0.00 0.00 -0.02 -0.04 -0.06 0.00 -0.01 0.00 42 1 0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 -0.01 0.01 43 1 0.00 0.00 0.00 0.01 0.07 0.05 0.01 0.00 0.02 44 1 0.00 0.00 0.00 0.06 0.00 0.16 0.01 -0.01 0.03 45 1 0.00 0.00 0.00 0.02 0.08 0.04 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 706.4993 717.0223 735.1769 Red. masses -- 1.8894 3.9839 7.8118 Frc consts -- 0.5557 1.2068 2.4876 IR Inten -- 21.6103 1.8866 9.0224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.02 0.09 -0.02 0.00 0.49 2 7 0.00 0.00 0.00 -0.05 -0.06 -0.03 -0.01 -0.01 -0.02 3 6 0.00 0.00 0.00 0.02 -0.10 0.02 0.02 0.01 -0.37 4 8 0.00 0.00 0.00 -0.07 0.04 0.00 -0.02 -0.01 0.11 5 6 0.00 0.01 0.00 0.04 0.14 0.02 0.07 0.06 0.05 6 7 0.00 0.00 0.00 0.10 0.01 0.03 0.00 -0.03 0.10 7 8 0.00 0.00 0.00 0.05 -0.02 -0.03 0.01 -0.02 -0.13 8 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 -0.01 9 8 0.00 0.00 0.00 -0.01 -0.04 -0.04 -0.03 0.03 -0.18 10 7 0.00 -0.01 0.00 -0.02 0.03 0.01 -0.05 0.03 0.01 11 6 0.00 0.00 0.00 0.05 0.03 -0.02 0.13 0.01 -0.04 12 6 0.00 0.00 0.00 0.20 0.02 -0.06 -0.11 -0.06 0.11 13 6 0.00 0.00 0.00 -0.10 -0.03 0.08 0.09 0.00 0.05 14 6 0.00 -0.01 0.00 -0.01 -0.05 0.01 0.01 -0.04 0.04 15 6 0.02 0.12 0.01 -0.01 -0.01 0.00 -0.04 -0.01 0.01 16 6 0.00 0.00 0.00 0.14 0.04 -0.06 -0.06 -0.01 0.02 17 6 0.00 0.00 0.00 -0.12 -0.02 0.06 0.08 -0.03 0.01 18 6 0.00 0.00 0.00 0.13 0.00 -0.07 -0.04 -0.05 0.05 19 6 0.00 0.00 0.00 -0.19 -0.06 0.07 0.10 0.02 -0.05 20 6 -0.01 -0.08 0.00 0.00 0.02 0.01 0.00 0.02 0.03 21 6 0.03 0.15 0.02 0.00 -0.01 0.01 0.00 -0.01 0.04 22 6 -0.01 -0.08 -0.01 0.01 0.02 0.00 0.05 0.01 -0.01 23 6 0.02 0.14 0.01 -0.01 -0.01 -0.01 -0.04 0.00 -0.04 24 6 -0.02 -0.08 -0.01 0.00 0.02 -0.01 -0.03 0.03 -0.05 25 6 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.04 0.06 -0.10 26 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.05 0.04 -0.06 27 1 0.00 0.00 0.00 0.05 0.03 0.01 -0.03 0.05 0.02 28 1 0.00 0.00 0.00 0.08 0.01 0.01 0.04 -0.04 0.02 29 1 0.00 0.00 0.00 -0.09 0.13 0.01 -0.02 0.03 0.04 30 1 -0.01 0.00 0.00 -0.08 -0.11 0.13 0.09 -0.11 0.08 31 1 0.02 0.00 0.00 0.19 -0.08 -0.21 0.25 -0.07 -0.18 32 1 -0.01 0.00 0.00 -0.38 -0.09 0.18 0.25 -0.02 0.02 33 1 -0.01 0.00 0.00 -0.26 -0.06 0.16 0.15 -0.02 0.05 34 1 0.01 0.00 0.00 0.26 0.01 -0.11 -0.08 -0.11 0.10 35 1 -0.09 -0.53 -0.05 0.01 -0.01 -0.01 0.03 -0.04 -0.01 36 1 -0.04 -0.16 -0.01 -0.02 -0.06 0.00 -0.06 -0.07 0.02 37 1 -0.09 -0.57 -0.06 0.01 -0.01 0.00 0.04 -0.06 0.00 38 1 -0.03 -0.15 -0.02 -0.03 -0.05 0.00 -0.10 -0.06 0.00 39 1 -0.08 -0.48 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.04 40 1 0.00 0.00 0.00 0.10 0.02 -0.03 -0.12 0.06 -0.10 41 1 0.00 0.00 0.00 0.16 -0.07 0.12 -0.13 0.10 -0.17 42 1 0.00 0.00 -0.01 -0.06 0.16 -0.27 -0.03 -0.02 0.03 43 1 0.00 0.00 0.00 0.02 -0.07 0.13 -0.06 0.09 -0.14 44 1 0.00 0.00 0.00 -0.09 0.04 -0.05 0.00 0.03 -0.05 45 1 0.00 0.00 0.00 -0.10 0.05 -0.08 0.00 0.03 -0.04 43 44 45 A A A Frequencies -- 743.4052 754.0372 770.8440 Red. masses -- 5.3624 6.2826 2.8320 Frc consts -- 1.7461 2.1046 0.9914 IR Inten -- 13.9436 12.1356 8.1901 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.25 -0.04 0.02 0.08 0.06 0.00 0.15 2 7 0.01 0.00 -0.12 -0.02 -0.02 -0.14 0.04 0.06 -0.05 3 6 -0.03 0.03 0.22 0.01 -0.10 0.46 -0.02 0.01 0.08 4 8 0.01 -0.01 -0.06 -0.02 0.03 -0.13 0.01 -0.02 -0.02 5 6 0.04 0.05 0.02 0.02 0.07 0.02 -0.02 -0.14 0.00 6 7 -0.03 0.08 0.00 0.05 0.01 -0.17 -0.04 -0.05 -0.05 7 8 -0.02 -0.05 -0.06 0.03 -0.01 -0.02 -0.03 0.04 -0.03 8 6 0.04 -0.03 -0.01 0.00 0.00 -0.01 -0.02 0.03 0.00 9 8 -0.02 0.01 -0.07 -0.01 -0.01 -0.02 0.00 0.06 -0.07 10 7 -0.04 0.02 0.01 0.01 0.01 0.01 0.00 -0.02 0.00 11 6 0.07 0.02 -0.04 0.02 0.03 -0.01 -0.02 -0.08 0.03 12 6 -0.08 0.07 -0.09 -0.11 -0.07 0.15 0.10 -0.01 -0.04 13 6 -0.04 0.06 -0.13 0.07 -0.02 0.12 -0.01 -0.03 0.00 14 6 0.00 -0.03 0.02 0.00 -0.03 0.00 0.01 0.02 0.01 15 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.02 0.14 0.02 16 6 -0.02 0.01 0.04 -0.02 -0.02 -0.01 0.02 -0.01 -0.01 17 6 -0.06 0.12 -0.10 0.07 -0.08 0.04 -0.01 -0.01 0.02 18 6 -0.09 0.01 -0.16 -0.01 -0.05 0.09 0.04 0.05 0.04 19 6 0.02 -0.04 -0.01 0.09 0.03 -0.04 -0.05 0.01 0.03 20 6 0.00 0.01 0.00 0.00 0.02 0.01 -0.02 -0.08 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.01 0.01 0.00 0.01 0.02 0.00 -0.01 -0.09 -0.01 23 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 24 6 -0.01 0.02 -0.01 0.00 0.02 0.00 -0.02 -0.07 -0.01 25 6 0.11 -0.13 0.17 -0.07 0.10 -0.16 -0.01 0.01 0.00 26 6 0.10 -0.10 0.18 -0.06 0.06 -0.10 -0.02 0.02 -0.03 27 1 -0.05 0.01 0.02 -0.01 0.04 0.02 -0.12 0.05 0.00 28 1 0.08 -0.08 0.02 0.12 -0.03 0.02 -0.06 0.00 0.01 29 1 0.05 -0.06 0.03 -0.05 0.08 0.02 0.03 -0.07 0.01 30 1 0.03 -0.06 0.04 -0.08 -0.08 0.11 0.11 0.14 -0.19 31 1 0.14 -0.04 -0.13 0.10 -0.06 -0.15 -0.12 0.07 0.31 32 1 -0.04 0.17 -0.20 0.38 -0.07 0.08 -0.16 -0.07 0.07 33 1 0.00 0.14 -0.18 0.14 -0.08 0.07 -0.09 -0.02 0.02 34 1 -0.07 0.06 -0.19 -0.02 -0.09 0.12 0.01 0.04 0.06 35 1 0.01 -0.02 -0.02 0.00 -0.04 0.00 0.03 0.14 0.02 36 1 -0.01 -0.06 0.00 -0.03 -0.09 -0.01 0.06 0.45 0.05 37 1 0.00 -0.04 0.00 0.00 -0.06 -0.01 0.08 0.38 0.04 38 1 -0.03 -0.05 0.00 -0.03 -0.08 -0.01 0.05 0.41 0.04 39 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.06 0.00 40 1 0.06 -0.08 0.14 -0.13 0.07 -0.14 0.06 -0.02 0.02 41 1 0.09 -0.11 0.22 -0.20 0.15 -0.24 0.04 -0.02 0.02 42 1 0.13 -0.12 0.26 -0.06 0.00 -0.02 -0.02 0.04 -0.10 43 1 0.10 -0.12 0.17 -0.07 0.08 -0.11 -0.02 0.03 -0.04 44 1 0.09 -0.10 0.16 -0.05 0.06 -0.06 -0.01 0.02 -0.03 45 1 0.11 -0.14 0.20 -0.07 0.09 -0.12 -0.02 0.03 -0.04 46 47 48 A A A Frequencies -- 783.9017 789.7933 808.8180 Red. masses -- 2.4305 6.5942 5.7849 Frc consts -- 0.8800 2.4235 2.2297 IR Inten -- 35.3724 16.8266 9.8007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.08 0.11 -0.07 0.08 -0.04 0.09 0.07 2 7 -0.05 -0.06 0.02 0.03 0.04 -0.02 -0.04 -0.06 -0.01 3 6 0.03 -0.04 -0.03 -0.11 0.11 -0.01 0.08 -0.17 -0.01 4 8 -0.01 0.03 0.01 -0.04 -0.06 -0.01 -0.05 0.05 0.00 5 6 0.02 0.13 0.03 0.03 0.00 -0.11 0.02 -0.04 -0.05 6 7 0.05 0.04 0.03 -0.02 0.11 0.03 0.10 -0.18 -0.02 7 8 0.04 -0.03 0.02 -0.05 -0.03 -0.02 0.06 0.09 -0.01 8 6 0.02 -0.03 0.00 0.01 -0.02 0.00 -0.10 0.08 0.00 9 8 -0.01 -0.03 -0.01 0.01 -0.01 0.36 0.00 0.00 0.20 10 7 0.02 0.02 0.00 -0.16 0.02 -0.01 -0.07 0.01 0.00 11 6 0.00 0.02 0.02 0.15 0.03 -0.29 0.08 0.00 -0.16 12 6 -0.08 0.01 0.03 0.04 0.05 0.06 -0.08 -0.15 -0.07 13 6 0.00 0.02 -0.01 0.03 0.05 0.13 -0.05 -0.11 -0.17 14 6 -0.01 -0.08 -0.01 -0.07 -0.03 -0.03 -0.04 0.00 -0.01 15 6 0.03 0.17 0.02 0.03 0.07 0.00 0.01 0.01 0.00 16 6 -0.01 0.01 0.00 0.00 0.01 -0.01 0.02 -0.01 0.02 17 6 0.00 0.00 -0.01 0.00 -0.06 -0.02 -0.02 0.13 0.06 18 6 -0.03 -0.03 -0.02 0.00 -0.11 -0.10 -0.01 0.16 0.16 19 6 0.04 -0.01 -0.02 0.00 -0.04 0.00 0.02 0.06 -0.02 20 6 -0.01 -0.07 0.00 0.00 -0.02 -0.07 0.00 0.00 -0.03 21 6 0.00 -0.01 0.01 0.01 0.00 -0.07 0.01 0.00 -0.03 22 6 -0.01 -0.10 -0.01 -0.06 -0.04 0.01 -0.02 0.00 0.01 23 6 -0.01 0.00 -0.01 0.05 -0.01 0.05 0.02 -0.01 0.02 24 6 -0.02 -0.07 -0.01 0.03 -0.04 0.03 0.01 -0.01 0.01 25 6 0.01 -0.01 0.00 -0.05 0.04 -0.08 0.08 -0.06 0.11 26 6 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.03 0.04 -0.07 27 1 0.12 -0.03 0.00 -0.10 -0.01 -0.01 0.02 0.08 0.01 28 1 0.09 -0.01 -0.01 -0.08 -0.03 0.01 0.04 0.08 0.00 29 1 -0.05 0.09 0.00 0.09 -0.14 0.00 -0.20 0.24 0.01 30 1 -0.18 -0.04 0.10 0.19 0.02 -0.29 0.16 0.00 -0.18 31 1 0.17 -0.06 -0.08 0.22 0.05 -0.24 0.08 0.02 -0.13 32 1 0.14 0.06 -0.07 0.05 -0.03 0.17 0.06 0.07 -0.32 33 1 0.08 0.02 -0.02 0.02 -0.07 0.09 0.08 0.17 -0.17 34 1 0.02 -0.01 -0.05 -0.03 -0.11 -0.09 0.19 0.15 0.12 35 1 0.02 0.09 0.02 0.00 0.03 -0.06 0.00 0.01 -0.03 36 1 0.07 0.49 0.06 0.14 0.19 -0.02 0.05 0.01 -0.02 37 1 0.09 0.47 0.05 -0.02 0.20 0.03 -0.02 0.01 0.00 38 1 0.06 0.45 0.05 0.14 0.17 0.02 0.05 0.00 0.00 39 1 0.01 0.05 0.00 -0.02 0.01 0.02 -0.01 -0.01 0.00 40 1 -0.04 0.01 -0.01 -0.05 0.07 -0.11 0.03 -0.11 0.15 41 1 -0.04 0.02 -0.01 -0.02 0.04 -0.06 -0.01 -0.03 0.06 42 1 0.02 -0.04 0.09 -0.05 0.06 -0.10 0.08 -0.13 0.21 43 1 0.02 -0.03 0.04 0.01 0.00 0.04 -0.03 0.00 -0.04 44 1 0.00 -0.01 0.01 0.02 -0.01 0.06 -0.08 0.05 -0.12 45 1 0.01 -0.03 0.03 0.00 0.01 0.01 -0.06 0.03 -0.07 49 50 51 A A A Frequencies -- 832.5216 859.3582 864.2896 Red. masses -- 1.2906 1.2591 9.3782 Frc consts -- 0.5270 0.5479 4.1275 IR Inten -- 14.0448 0.6651 82.7913 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.15 -0.07 -0.15 2 7 0.01 0.01 0.00 0.00 0.00 0.00 0.06 0.03 0.04 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.03 0.01 4 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.09 -0.05 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.22 -0.06 0.45 6 7 0.00 0.01 0.01 0.00 0.00 0.00 0.05 -0.01 -0.03 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.09 0.01 9 8 0.00 0.00 -0.01 0.01 0.00 0.00 -0.29 0.04 0.03 10 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.29 11 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.31 -0.04 0.09 12 6 0.04 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.02 0.00 -0.02 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.02 -0.23 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 16 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 6 -0.09 -0.03 0.04 0.00 0.00 0.00 0.00 0.02 0.01 18 6 -0.08 -0.03 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 -0.01 -0.09 -0.01 -0.02 -0.02 0.06 21 6 0.00 0.00 0.00 -0.01 -0.06 -0.01 -0.05 -0.01 0.10 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.00 -0.02 23 6 0.00 0.00 0.00 0.01 0.07 0.01 -0.04 0.02 -0.05 24 6 0.00 0.00 0.00 0.01 0.07 0.01 -0.03 0.02 -0.03 25 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 26 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.02 0.00 0.00 0.01 0.00 0.00 -0.19 0.07 -0.02 28 1 -0.02 0.00 0.00 0.01 0.00 0.00 -0.23 0.10 0.01 29 1 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.06 -0.02 30 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.13 -0.03 0.10 31 1 -0.03 0.01 0.04 -0.01 0.00 0.01 0.24 -0.04 0.06 32 1 0.08 0.01 -0.01 0.01 0.00 0.00 -0.07 -0.05 0.03 33 1 0.61 0.12 -0.22 -0.01 -0.01 0.00 0.00 0.02 0.00 34 1 0.61 0.13 -0.25 -0.01 0.00 0.00 0.03 -0.01 0.00 35 1 0.00 0.01 0.00 0.10 0.55 0.06 0.02 0.09 0.07 36 1 0.00 -0.01 0.00 0.08 0.42 0.04 -0.14 0.09 0.08 37 1 0.00 -0.01 0.00 -0.01 -0.08 -0.01 0.03 -0.01 -0.06 38 1 0.00 -0.01 0.00 -0.08 -0.50 -0.05 -0.12 -0.07 -0.01 39 1 0.00 0.00 0.00 -0.08 -0.45 -0.04 -0.05 -0.06 -0.05 40 1 -0.07 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 41 1 -0.08 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.02 42 1 0.01 -0.06 0.09 0.00 0.00 0.00 0.01 0.00 0.02 43 1 0.03 -0.08 0.14 0.00 0.00 0.00 0.00 0.01 -0.02 44 1 -0.09 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 -0.09 0.02 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 52 53 54 A A A Frequencies -- 909.4804 923.1786 927.3507 Red. masses -- 2.6299 1.4658 5.0074 Frc consts -- 1.2817 0.7360 2.5372 IR Inten -- 14.9257 27.2516 94.4685 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 -0.04 0.05 -0.03 -0.01 0.04 0.00 -0.01 2 7 0.07 0.08 0.01 0.03 0.02 0.01 0.01 -0.04 0.00 3 6 -0.05 0.05 0.00 -0.01 -0.01 -0.01 0.04 -0.08 -0.01 4 8 -0.02 -0.04 -0.01 -0.03 -0.01 0.00 -0.03 0.01 0.00 5 6 0.04 0.06 0.01 0.03 -0.01 0.01 0.12 -0.04 0.10 6 7 -0.03 -0.02 -0.01 0.03 0.00 0.01 0.04 -0.02 0.00 7 8 -0.05 -0.05 0.01 -0.02 0.00 0.00 0.01 0.03 0.01 8 6 0.00 0.04 0.00 -0.02 0.03 0.00 -0.07 0.05 0.00 9 8 0.00 -0.01 -0.04 -0.02 0.00 -0.03 -0.18 0.03 -0.04 10 7 0.05 0.01 0.08 0.03 -0.01 0.04 0.25 -0.06 0.20 11 6 -0.05 0.14 -0.04 -0.04 0.01 -0.03 -0.09 -0.01 -0.28 12 6 0.01 -0.08 -0.01 0.04 0.01 -0.02 -0.04 0.06 0.02 13 6 0.06 -0.08 -0.02 -0.13 -0.03 0.04 0.04 0.10 -0.03 14 6 -0.03 -0.08 0.03 -0.01 0.00 0.01 -0.04 0.02 0.05 15 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 16 6 0.02 -0.04 0.03 0.01 0.01 0.00 -0.03 0.04 -0.02 17 6 -0.01 0.11 0.04 0.00 0.00 0.00 0.02 -0.11 -0.04 18 6 -0.01 0.04 0.04 0.04 0.01 -0.02 -0.03 -0.03 -0.02 19 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.01 0.02 0.04 20 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 21 6 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.02 22 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 23 6 0.01 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 24 6 0.01 0.03 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 25 6 0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 26 6 -0.04 0.02 -0.06 0.02 0.01 -0.01 0.02 -0.02 0.06 27 1 -0.20 0.03 -0.02 -0.08 0.02 -0.01 -0.01 0.04 0.00 28 1 -0.20 0.02 0.01 -0.08 0.02 0.00 -0.02 0.05 0.00 29 1 0.17 -0.22 -0.01 0.03 -0.05 0.00 -0.11 0.11 0.00 30 1 -0.26 -0.16 0.27 -0.07 0.00 -0.01 -0.14 0.12 -0.40 31 1 0.04 -0.06 -0.43 -0.06 0.01 -0.03 -0.18 0.11 -0.08 32 1 -0.27 -0.14 0.09 0.82 0.17 -0.31 -0.41 0.02 0.13 33 1 -0.03 0.12 -0.02 0.04 0.01 -0.01 -0.01 -0.13 0.03 34 1 0.15 -0.06 0.06 -0.25 -0.06 0.10 0.06 0.13 -0.15 35 1 -0.03 -0.16 -0.02 0.00 -0.02 -0.01 0.03 0.13 0.01 36 1 0.06 0.15 0.00 0.02 0.01 -0.01 0.02 -0.07 -0.02 37 1 0.03 0.20 0.03 0.00 0.02 0.01 -0.03 -0.12 0.00 38 1 0.01 -0.05 0.00 0.01 -0.01 0.00 0.02 0.04 0.01 39 1 -0.01 -0.20 -0.01 0.01 -0.02 0.00 0.07 0.10 0.02 40 1 -0.03 0.03 -0.03 0.02 0.01 0.00 0.02 -0.06 0.06 41 1 0.03 -0.02 0.09 0.02 -0.01 0.01 -0.06 0.03 -0.13 42 1 0.03 0.00 0.07 0.00 0.02 -0.02 -0.03 -0.02 -0.06 43 1 -0.05 0.11 -0.10 0.04 -0.10 0.14 0.02 -0.05 -0.02 44 1 0.03 0.00 0.03 -0.10 0.03 -0.04 0.03 -0.02 -0.04 45 1 -0.03 0.11 -0.09 -0.09 0.00 -0.05 0.11 -0.14 0.15 55 56 57 A A A Frequencies -- 936.2435 946.7955 964.3930 Red. masses -- 1.4778 5.6612 1.3360 Frc consts -- 0.7632 2.9900 0.7321 IR Inten -- 2.1245 39.0718 1.6530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.17 -0.06 -0.04 0.01 0.00 0.00 2 7 0.01 0.02 0.00 0.07 -0.04 0.01 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 -0.12 -0.01 0.01 -0.01 0.00 4 8 -0.01 -0.01 0.00 -0.11 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.17 -0.02 0.02 0.01 0.00 0.00 6 7 0.00 0.01 0.00 0.15 -0.01 -0.01 0.00 -0.01 -0.01 7 8 -0.01 -0.02 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.00 -0.13 0.12 0.00 -0.01 0.01 0.00 9 8 0.01 0.00 -0.01 0.22 -0.03 -0.09 0.02 0.00 0.00 10 7 0.00 0.00 0.01 -0.27 0.04 -0.01 -0.02 0.01 0.00 11 6 -0.01 0.01 0.00 -0.10 0.01 0.09 0.00 0.01 0.00 12 6 0.00 -0.02 0.00 -0.07 0.03 0.03 -0.03 -0.01 0.01 13 6 0.01 -0.03 0.00 0.01 0.08 -0.04 0.04 0.02 -0.02 14 6 -0.01 -0.03 0.00 -0.07 0.00 0.07 -0.01 -0.01 0.00 15 6 0.01 0.07 0.01 -0.06 0.01 0.02 0.00 0.00 0.00 16 6 0.01 -0.02 0.01 -0.02 0.05 -0.02 -0.01 0.00 0.00 17 6 0.00 0.04 0.02 0.05 -0.10 -0.05 -0.10 -0.04 0.04 18 6 0.00 0.01 0.01 -0.04 -0.03 -0.02 0.09 0.02 -0.04 19 6 0.00 -0.01 -0.01 0.01 0.03 0.03 0.01 0.01 0.00 20 6 -0.02 -0.11 -0.01 -0.01 0.00 -0.05 0.00 0.00 0.00 21 6 0.01 0.03 0.00 0.03 0.00 -0.07 0.00 0.00 -0.01 22 6 0.02 0.09 0.01 0.00 0.01 0.01 0.00 0.00 0.00 23 6 0.00 -0.03 0.00 0.05 -0.02 0.04 0.00 0.00 0.00 24 6 -0.01 -0.08 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.00 0.04 0.00 -0.02 0.00 0.01 26 6 -0.01 0.00 -0.02 0.02 0.00 0.07 0.01 0.00 0.00 27 1 -0.03 0.00 -0.01 -0.18 0.11 -0.01 0.00 0.01 0.00 28 1 -0.04 0.00 0.00 -0.19 0.11 0.01 0.00 0.01 0.00 29 1 0.05 -0.05 0.00 -0.09 0.04 0.00 -0.01 0.01 0.00 30 1 -0.07 0.00 0.02 -0.26 0.00 0.13 -0.01 -0.02 0.03 31 1 0.05 -0.01 -0.02 -0.21 0.01 0.08 0.00 -0.01 -0.03 32 1 0.02 -0.04 0.00 -0.23 0.04 0.05 -0.22 -0.03 0.07 33 1 -0.02 0.04 0.00 -0.19 -0.16 0.11 0.63 0.13 -0.25 34 1 0.03 -0.04 0.03 0.13 0.14 -0.17 -0.59 -0.10 0.22 35 1 0.10 0.58 0.06 0.00 0.06 -0.05 0.00 0.02 0.00 36 1 -0.03 -0.20 -0.02 0.11 -0.02 -0.06 0.01 0.00 0.00 37 1 -0.09 -0.54 -0.05 0.00 -0.05 0.02 0.00 -0.02 0.00 38 1 0.03 0.15 0.02 0.08 0.00 0.02 0.01 0.01 0.00 39 1 0.08 0.44 0.05 0.02 0.03 0.03 0.00 0.01 0.00 40 1 -0.02 0.03 -0.03 0.02 -0.09 0.09 0.06 -0.01 0.02 41 1 0.02 -0.01 0.05 -0.09 0.04 -0.17 0.05 -0.03 0.01 42 1 0.01 0.00 0.03 -0.02 -0.06 -0.03 -0.02 0.05 -0.09 43 1 -0.01 0.03 -0.02 0.02 -0.08 -0.03 0.02 -0.04 0.06 44 1 0.01 0.00 0.03 0.00 0.01 -0.11 -0.04 0.01 -0.01 45 1 -0.03 0.05 -0.05 0.13 -0.18 0.18 -0.03 -0.01 0.00 58 59 60 A A A Frequencies -- 979.7887 981.6225 1005.0878 Red. masses -- 1.3537 2.2100 1.2754 Frc consts -- 0.7657 1.2547 0.7591 IR Inten -- 0.0183 22.3716 0.3979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 2 7 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.09 0.01 0.05 0.00 -0.01 0.01 6 7 0.00 -0.01 0.00 0.06 0.11 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.04 -0.02 0.03 0.00 0.00 0.00 11 6 0.00 0.01 0.00 -0.04 -0.11 -0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.04 0.03 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.01 0.00 14 6 0.00 -0.01 0.00 -0.01 0.08 0.03 0.00 0.01 0.00 15 6 0.00 0.02 0.00 -0.03 -0.02 0.01 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 -0.02 0.11 0.04 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 0.00 0.00 20 6 0.01 0.06 0.01 0.00 0.02 -0.01 0.01 0.02 0.00 21 6 -0.02 -0.10 -0.01 0.01 -0.01 -0.03 -0.01 -0.06 -0.01 22 6 0.01 0.05 0.00 -0.01 -0.02 0.00 0.01 0.08 0.01 23 6 0.01 0.06 0.00 0.02 0.02 0.02 -0.01 -0.10 -0.01 24 6 -0.02 -0.09 -0.01 0.00 -0.01 0.00 0.01 0.06 0.00 25 6 0.00 0.00 0.00 0.01 -0.06 -0.03 0.00 -0.01 -0.01 26 6 0.00 0.00 0.00 -0.01 -0.04 -0.06 0.00 -0.01 0.00 27 1 -0.01 0.00 0.00 0.10 -0.02 0.01 0.02 0.00 0.00 28 1 0.00 0.00 0.00 0.09 -0.01 -0.01 0.02 0.00 0.00 29 1 0.01 -0.01 0.00 -0.10 0.11 0.00 -0.03 0.03 0.00 30 1 -0.01 -0.01 0.01 -0.07 0.18 -0.32 0.02 0.00 0.00 31 1 0.02 -0.01 -0.02 -0.10 0.08 0.32 -0.03 0.01 0.00 32 1 0.00 0.01 -0.01 -0.01 -0.15 0.08 0.01 0.00 0.01 33 1 0.00 -0.01 0.00 0.03 0.13 0.00 -0.01 0.00 0.00 34 1 0.00 0.01 -0.01 0.01 -0.16 0.11 0.00 0.00 0.00 35 1 -0.06 -0.36 -0.04 -0.02 -0.12 -0.03 -0.03 -0.18 -0.02 36 1 0.10 0.59 0.06 0.03 0.03 -0.02 0.07 0.37 0.04 37 1 -0.05 -0.29 -0.03 0.01 0.09 0.02 -0.09 -0.49 -0.05 38 1 -0.06 -0.33 -0.03 0.00 -0.14 0.00 0.10 0.58 0.06 39 1 0.09 0.50 0.05 0.02 0.04 0.01 -0.07 -0.42 -0.05 40 1 0.01 -0.02 0.02 -0.15 0.23 -0.24 -0.02 0.03 -0.03 41 1 -0.01 0.00 -0.02 0.07 -0.02 0.27 0.01 0.00 0.04 42 1 -0.01 0.00 -0.01 0.08 0.06 0.17 0.01 0.01 0.02 43 1 0.00 -0.01 0.00 -0.03 0.14 0.01 0.00 0.01 0.01 44 1 -0.01 0.00 -0.02 0.09 -0.06 0.25 0.01 -0.01 0.04 45 1 0.01 -0.02 0.01 -0.10 0.23 -0.20 -0.01 0.03 -0.02 61 62 63 A A A Frequencies -- 1016.4196 1021.6341 1036.6261 Red. masses -- 6.1008 1.9385 2.0088 Frc consts -- 3.7135 1.1921 1.2718 IR Inten -- 0.9553 2.7669 9.4997 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 0.00 0.01 0.01 0.02 -0.02 2 7 0.00 0.00 0.00 0.02 -0.02 0.00 -0.03 -0.03 0.00 3 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.05 0.01 4 8 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.01 0.00 5 6 0.00 0.00 -0.01 -0.02 -0.04 -0.02 0.01 -0.07 0.06 6 7 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.04 -0.01 -0.01 7 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.03 0.00 8 6 -0.01 0.00 0.00 -0.03 0.02 0.00 -0.02 -0.04 0.00 9 8 -0.01 0.00 0.01 0.00 0.00 0.01 0.02 0.00 -0.04 10 7 0.02 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.01 11 6 0.00 0.00 0.00 0.01 0.07 0.03 0.04 0.05 0.00 12 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 -0.03 13 6 0.00 0.01 0.01 -0.01 0.14 0.07 -0.02 0.02 -0.01 14 6 0.01 0.00 -0.01 -0.01 -0.05 -0.01 -0.09 -0.03 -0.02 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 -0.09 0.02 0.02 16 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 -0.07 -0.04 0.01 0.03 0.03 18 6 0.00 0.01 0.01 0.01 0.08 0.07 0.00 -0.05 -0.01 19 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 0.01 0.01 20 6 -0.26 0.08 -0.29 0.01 -0.01 0.01 -0.01 0.00 0.01 21 6 -0.01 -0.01 0.08 0.00 0.01 0.00 0.02 0.01 -0.09 22 6 0.35 -0.05 -0.10 -0.01 0.00 0.00 0.03 0.00 -0.02 23 6 -0.05 0.01 -0.06 0.00 0.01 0.00 0.07 -0.02 0.08 24 6 -0.08 -0.02 0.39 0.00 -0.01 -0.01 -0.01 0.00 0.01 25 6 0.00 -0.01 -0.01 -0.01 -0.09 -0.05 -0.01 0.07 0.05 26 6 0.00 -0.01 0.00 0.02 -0.09 -0.01 0.00 -0.08 -0.05 27 1 0.00 0.00 0.00 0.01 0.02 0.01 0.15 -0.03 0.02 28 1 0.00 0.00 0.00 0.01 0.02 0.00 0.14 -0.01 -0.02 29 1 -0.01 0.01 0.00 -0.06 0.06 0.00 -0.14 0.16 0.00 30 1 0.01 -0.01 0.01 0.08 -0.10 0.17 0.21 -0.09 0.12 31 1 0.00 0.00 -0.01 -0.03 -0.03 -0.16 0.05 -0.02 -0.13 32 1 -0.01 0.02 0.00 0.00 0.23 0.01 0.03 0.09 -0.07 33 1 0.00 0.00 -0.01 -0.06 -0.07 -0.14 0.03 0.02 0.17 34 1 0.00 0.02 0.00 -0.02 0.22 0.00 0.06 -0.13 0.02 35 1 -0.18 0.06 -0.38 0.02 0.05 0.02 -0.02 0.03 0.01 36 1 0.04 0.00 0.08 -0.01 -0.03 -0.01 -0.04 0.00 -0.12 37 1 0.35 -0.07 -0.11 -0.01 0.04 0.00 0.03 0.01 -0.04 38 1 0.01 0.03 -0.09 0.00 -0.05 0.00 0.04 -0.04 0.11 39 1 -0.03 -0.06 0.42 0.01 0.06 0.00 -0.04 0.04 0.01 40 1 -0.02 0.03 -0.04 -0.17 0.30 -0.32 0.18 -0.25 0.28 41 1 0.01 0.00 0.04 0.13 -0.05 0.37 -0.06 0.01 -0.29 42 1 0.01 0.01 0.02 0.09 0.12 0.17 -0.09 -0.07 -0.20 43 1 0.00 0.02 0.01 0.00 0.11 0.10 -0.02 0.15 0.08 44 1 0.02 -0.01 0.05 0.14 -0.12 0.37 0.12 -0.11 0.35 45 1 -0.01 0.03 -0.02 -0.08 0.21 -0.16 -0.12 0.26 -0.23 64 65 66 A A A Frequencies -- 1036.9792 1045.8578 1061.9945 Red. masses -- 1.9685 2.6910 2.8842 Frc consts -- 1.2472 1.7342 1.9166 IR Inten -- 15.3456 39.8217 9.9019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.10 0.00 -0.01 -0.13 0.04 -0.06 2 7 0.04 0.02 0.00 -0.04 -0.09 -0.01 -0.03 0.07 0.01 3 6 0.02 -0.06 0.00 -0.03 0.10 0.01 0.01 0.00 0.00 4 8 -0.02 0.00 0.00 0.03 0.01 0.00 0.02 0.00 0.00 5 6 -0.01 0.05 -0.06 0.02 -0.11 0.02 0.01 0.00 0.18 6 7 0.03 0.00 0.01 -0.03 0.01 0.00 -0.06 -0.04 -0.04 7 8 -0.01 -0.02 0.00 0.02 0.06 0.00 0.01 -0.02 0.01 8 6 0.00 0.04 0.00 -0.08 -0.06 0.00 0.08 -0.01 0.00 9 8 -0.02 0.00 0.03 0.00 0.01 -0.01 0.09 -0.01 -0.05 10 7 -0.02 0.00 -0.01 -0.05 0.02 0.02 -0.08 0.01 0.04 11 6 -0.04 -0.03 0.00 -0.03 0.10 -0.03 0.05 -0.02 -0.11 12 6 -0.03 0.01 -0.01 0.02 0.03 0.00 0.01 -0.04 -0.03 13 6 -0.01 0.05 -0.02 0.00 -0.04 -0.01 0.00 0.03 0.03 14 6 0.09 0.01 0.01 0.08 -0.08 0.03 -0.03 0.01 0.04 15 6 0.09 -0.02 -0.02 0.10 0.00 -0.01 -0.04 0.00 0.03 16 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 0.00 0.00 17 6 0.01 0.01 0.03 0.00 0.03 0.01 0.01 -0.03 -0.02 18 6 0.01 -0.03 -0.01 0.00 -0.02 -0.02 -0.02 0.02 0.03 19 6 0.00 0.00 0.01 0.01 0.00 0.01 0.06 0.02 -0.04 20 6 0.01 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.01 -0.06 21 6 -0.02 -0.01 0.09 -0.01 -0.01 0.12 0.03 -0.01 0.06 22 6 -0.03 0.00 0.02 -0.06 0.01 0.03 -0.07 0.01 0.04 23 6 -0.06 0.02 -0.08 -0.08 0.03 -0.12 -0.02 0.01 -0.08 24 6 0.01 0.00 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.02 25 6 0.01 0.06 0.04 -0.01 0.01 0.00 -0.07 -0.01 0.04 26 6 0.00 -0.10 -0.05 0.00 0.02 0.00 0.03 0.00 -0.01 27 1 -0.14 0.03 -0.02 0.31 -0.03 0.06 -0.07 -0.03 -0.02 28 1 -0.13 0.02 0.02 0.29 0.00 -0.04 -0.08 -0.03 0.01 29 1 0.11 -0.12 0.00 -0.36 0.39 0.01 0.19 -0.19 -0.01 30 1 -0.20 0.07 -0.07 -0.15 -0.08 0.15 0.06 0.03 -0.16 31 1 -0.07 0.01 0.08 -0.27 0.01 -0.26 0.08 0.02 -0.02 32 1 -0.08 0.16 -0.07 0.07 -0.12 0.02 0.02 0.10 -0.01 33 1 0.05 0.01 0.15 0.00 0.03 0.04 -0.06 -0.04 -0.05 34 1 0.00 -0.10 0.03 0.03 -0.07 0.00 0.08 0.10 -0.04 35 1 0.02 -0.02 -0.01 0.06 0.04 -0.06 0.13 -0.01 -0.19 36 1 0.04 -0.01 0.11 0.15 -0.06 0.17 0.29 -0.06 0.13 37 1 -0.03 -0.01 0.04 -0.05 0.01 0.09 -0.06 0.00 0.11 38 1 -0.04 0.03 -0.11 -0.02 0.00 -0.20 0.12 0.00 -0.22 39 1 0.04 -0.03 -0.01 0.16 0.01 0.02 0.29 -0.06 0.09 40 1 0.11 -0.20 0.22 0.02 -0.01 0.01 0.21 -0.01 0.05 41 1 -0.09 0.04 -0.26 0.01 0.00 -0.01 0.24 -0.15 0.13 42 1 -0.06 -0.09 -0.11 -0.01 0.01 -0.03 -0.09 0.19 -0.31 43 1 -0.03 0.20 0.07 0.01 -0.04 0.01 0.04 -0.07 0.15 44 1 0.18 -0.14 0.45 -0.05 0.04 -0.09 -0.07 0.02 0.02 45 1 -0.12 0.32 -0.26 0.00 -0.05 0.02 -0.10 0.03 -0.07 67 68 69 A A A Frequencies -- 1065.7527 1069.1034 1071.5189 Red. masses -- 1.6040 1.9401 1.9218 Frc consts -- 1.0734 1.3065 1.3000 IR Inten -- 1.8688 4.8835 17.4960 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.02 0.01 -0.02 -0.05 0.02 -0.03 2 7 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.03 0.01 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.01 -0.04 0.01 -0.01 0.05 0.00 -0.02 0.09 6 7 0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 -0.02 0.01 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 9 8 -0.02 0.00 0.02 0.02 0.00 0.00 0.04 0.00 -0.01 10 7 0.01 0.00 -0.01 -0.07 0.01 0.02 -0.06 0.01 0.02 11 6 -0.02 0.00 0.01 -0.01 0.01 -0.07 0.02 0.01 -0.07 12 6 -0.02 0.01 0.02 0.00 -0.02 -0.01 0.03 -0.02 -0.03 13 6 0.03 0.00 -0.03 -0.02 0.01 0.02 0.01 0.02 0.02 14 6 0.03 0.00 0.00 0.11 -0.02 0.05 0.06 -0.01 0.04 15 6 0.03 0.00 -0.01 0.10 -0.02 0.00 0.04 -0.01 0.01 16 6 -0.11 -0.03 0.04 0.06 0.02 -0.02 -0.06 -0.01 0.02 17 6 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.02 -0.02 -0.02 18 6 -0.02 -0.01 0.00 -0.01 0.01 0.01 0.03 0.02 0.00 19 6 0.06 0.01 -0.02 0.05 0.01 -0.03 -0.11 -0.02 0.04 20 6 -0.01 0.00 0.02 -0.04 0.00 0.03 -0.02 0.00 0.00 21 6 -0.01 0.00 -0.02 -0.03 0.01 -0.06 -0.01 0.00 -0.03 22 6 0.04 -0.01 -0.01 0.10 -0.02 -0.01 0.04 -0.01 0.00 23 6 0.00 0.00 0.03 -0.03 0.00 0.05 -0.02 0.00 0.01 24 6 -0.02 0.00 -0.01 -0.03 0.01 -0.06 -0.01 0.00 -0.03 25 6 -0.06 -0.01 0.02 -0.05 -0.01 0.03 0.11 0.03 -0.04 26 6 0.11 0.03 -0.05 -0.06 -0.02 0.03 0.06 0.01 -0.03 27 1 0.00 0.01 0.00 0.02 -0.01 0.00 0.01 -0.02 0.00 28 1 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 29 1 -0.03 0.02 0.00 0.01 0.00 0.00 0.05 -0.05 0.00 30 1 -0.07 0.01 0.01 -0.25 0.04 -0.08 -0.11 0.02 -0.07 31 1 -0.04 0.00 0.01 -0.14 0.03 -0.07 -0.07 0.02 -0.08 32 1 -0.14 -0.07 0.05 0.11 0.06 -0.04 -0.07 0.05 0.02 33 1 -0.11 -0.01 0.08 0.06 0.00 -0.06 -0.08 -0.04 -0.01 34 1 0.08 0.00 -0.03 0.06 0.04 -0.03 -0.14 0.02 0.05 35 1 -0.08 0.00 0.09 -0.25 0.02 0.24 -0.12 0.01 0.10 36 1 -0.13 0.03 -0.06 -0.24 0.06 -0.13 -0.07 0.02 -0.05 37 1 0.04 0.00 -0.02 0.12 -0.03 0.06 0.06 -0.02 0.07 38 1 -0.08 0.00 0.11 -0.26 0.02 0.28 -0.13 0.01 0.12 39 1 -0.13 0.03 -0.05 -0.26 0.05 -0.13 -0.08 0.02 -0.05 40 1 0.15 0.02 0.00 0.15 0.00 0.03 -0.28 -0.04 -0.01 41 1 0.19 -0.12 0.12 0.18 -0.11 0.10 -0.35 0.22 -0.21 42 1 -0.07 0.17 -0.25 -0.07 0.15 -0.23 0.13 -0.31 0.45 43 1 0.15 -0.29 0.49 -0.08 0.15 -0.26 0.08 -0.14 0.26 44 1 -0.32 0.11 -0.07 0.17 -0.06 0.04 -0.15 0.05 0.00 45 1 -0.33 0.04 -0.21 0.18 -0.02 0.11 -0.17 0.03 -0.12 70 71 72 A A A Frequencies -- 1116.0279 1122.1038 1146.0046 Red. masses -- 1.6136 2.2295 4.0042 Frc consts -- 1.1841 1.6540 3.0984 IR Inten -- 2.8540 47.0250 17.5352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.11 0.05 0.00 -0.06 0.04 0.02 2 7 -0.01 0.01 0.00 -0.01 0.04 0.00 -0.12 0.07 -0.02 3 6 -0.01 0.01 0.00 0.02 -0.08 -0.01 -0.10 0.12 0.01 4 8 0.00 0.00 0.00 -0.03 0.00 0.00 -0.08 -0.05 -0.01 5 6 0.01 0.00 0.02 -0.02 -0.13 0.01 0.12 -0.12 -0.07 6 7 0.00 0.00 0.00 0.07 0.02 -0.01 0.24 0.10 0.05 7 8 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 8 6 0.01 -0.01 0.00 0.07 0.03 0.00 0.10 -0.07 0.03 9 8 0.02 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 0.00 10 7 -0.03 0.00 0.03 -0.01 0.02 0.01 0.02 0.00 0.00 11 6 -0.01 0.00 -0.02 0.00 0.06 -0.01 -0.02 0.02 0.05 12 6 0.00 -0.01 -0.01 -0.02 0.12 0.06 -0.02 -0.15 -0.04 13 6 0.00 0.01 0.01 -0.01 -0.04 -0.08 0.03 0.05 0.07 14 6 0.02 0.00 0.02 0.00 -0.08 0.00 -0.02 -0.04 -0.03 15 6 0.02 0.00 -0.06 0.03 0.01 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.02 0.05 17 6 0.00 -0.01 0.00 0.00 0.06 0.03 0.01 -0.08 -0.03 18 6 0.00 0.01 0.01 -0.01 -0.04 -0.04 0.00 0.05 0.03 19 6 0.00 0.00 -0.01 0.03 -0.01 0.06 -0.03 0.01 -0.10 20 6 0.11 -0.02 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 21 6 -0.05 0.00 0.09 -0.01 0.00 0.01 0.00 0.00 0.00 22 6 -0.02 0.01 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 0.05 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 24 6 -0.09 0.01 0.06 -0.01 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.01 0.00 0.06 26 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.03 27 1 0.02 -0.01 0.00 -0.17 0.00 -0.04 0.11 -0.16 -0.05 28 1 0.01 0.00 0.00 -0.17 -0.01 0.03 -0.06 0.03 -0.03 29 1 0.00 0.00 0.00 0.23 -0.22 0.00 0.13 -0.10 -0.06 30 1 -0.05 0.01 -0.03 0.44 -0.14 0.13 0.07 -0.06 0.12 31 1 -0.02 0.00 -0.02 -0.48 0.05 -0.16 -0.46 0.04 -0.01 32 1 0.00 0.03 0.00 0.05 -0.29 0.06 -0.19 0.44 -0.10 33 1 -0.01 -0.01 -0.03 0.09 0.07 0.26 -0.11 -0.08 -0.32 34 1 0.00 0.01 0.00 0.00 -0.06 -0.03 0.00 0.03 0.03 35 1 0.37 -0.04 -0.22 0.00 0.00 0.01 -0.05 0.01 0.04 36 1 -0.27 0.04 0.03 -0.04 0.01 0.00 0.03 -0.01 0.01 37 1 -0.13 0.08 -0.55 0.00 0.01 -0.03 0.01 0.00 0.03 38 1 0.22 -0.02 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 39 1 -0.51 0.09 -0.06 -0.06 0.04 -0.02 0.04 0.00 0.01 40 1 0.01 -0.02 0.02 -0.09 0.12 -0.14 0.10 -0.13 0.16 41 1 0.00 0.00 -0.01 0.00 0.01 0.06 0.03 -0.03 -0.03 42 1 0.00 -0.01 0.00 0.01 0.05 0.02 -0.02 -0.05 -0.03 43 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 44 1 0.00 0.00 0.00 0.03 -0.02 0.05 -0.04 0.03 -0.07 45 1 0.00 0.00 0.00 0.02 -0.01 0.02 -0.02 0.02 -0.03 73 74 75 A A A Frequencies -- 1160.2999 1179.0296 1189.6015 Red. masses -- 1.3009 1.3481 1.0997 Frc consts -- 1.0319 1.1041 0.9169 IR Inten -- 0.6285 15.8535 0.0189 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 0.00 0.00 0.00 2 7 0.01 0.00 -0.07 -0.02 0.02 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.01 -0.03 0.04 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 7 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.14 0.01 -0.02 0.00 0.00 0.00 0.00 9 8 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 0.01 0.00 0.02 -0.04 0.03 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 -0.01 -0.03 -0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.03 -0.03 0.06 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 0.04 -0.07 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.01 0.02 0.04 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.06 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.03 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 27 1 0.42 -0.46 -0.20 0.03 -0.01 0.01 0.00 0.00 0.00 28 1 -0.42 0.50 -0.17 0.04 -0.02 0.00 0.00 0.00 0.00 29 1 0.01 0.02 -0.30 -0.01 0.01 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 -0.01 -0.18 0.03 -0.01 0.03 0.00 0.00 31 1 0.04 0.00 0.00 0.14 -0.02 0.00 0.01 0.00 0.00 32 1 0.01 -0.03 0.01 -0.08 0.15 -0.14 0.00 0.01 0.00 33 1 0.01 0.01 0.03 0.24 -0.04 0.59 0.00 0.00 0.01 34 1 0.00 0.00 -0.01 -0.24 0.52 -0.32 -0.01 0.01 -0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.01 -0.10 36 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.44 0.09 -0.12 37 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.15 -0.09 0.64 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.37 -0.03 -0.36 39 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.20 0.04 -0.06 40 1 -0.01 0.01 -0.01 -0.04 0.08 -0.10 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.01 -0.01 0.07 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.02 0.04 0.03 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 0.04 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.02 0.04 -0.05 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1210.1713 1212.4224 1236.8324 Red. masses -- 1.8628 1.2303 1.8853 Frc consts -- 1.6073 1.0656 1.6992 IR Inten -- 18.2721 0.8594 1.0230 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 2 7 0.05 -0.04 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 3 6 0.03 -0.04 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 4 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.09 0.04 -0.02 0.03 0.01 -0.05 0.00 0.03 6 7 -0.04 0.07 0.00 -0.02 0.03 0.00 0.02 0.01 -0.01 7 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 9 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 12 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.03 0.00 0.07 13 6 0.02 -0.01 0.05 0.01 0.00 0.02 -0.03 0.00 -0.07 14 6 0.00 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 15 6 0.03 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 16 6 0.05 -0.06 0.09 0.02 -0.02 0.03 0.05 -0.05 0.08 17 6 0.02 -0.05 0.03 0.01 -0.02 0.01 -0.02 0.04 -0.02 18 6 -0.03 0.02 -0.05 -0.01 0.01 -0.02 0.01 -0.04 -0.01 19 6 -0.04 0.04 -0.07 -0.01 0.01 -0.03 0.08 -0.08 0.16 20 6 0.02 0.00 -0.02 -0.05 0.00 0.04 0.00 0.00 0.00 21 6 -0.03 0.00 0.00 0.05 -0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 6 -0.03 0.00 0.01 0.03 0.00 -0.03 0.00 0.00 0.00 24 6 0.03 -0.01 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 25 6 0.02 -0.02 0.03 0.01 -0.01 0.01 -0.03 0.03 -0.06 26 6 -0.02 0.03 -0.04 -0.01 0.01 -0.02 -0.02 0.02 -0.03 27 1 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.00 28 1 -0.01 0.03 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 29 1 -0.05 0.04 -0.01 -0.02 0.01 0.00 -0.02 0.02 0.00 30 1 0.63 -0.06 -0.04 0.23 -0.03 -0.01 0.12 -0.01 -0.02 31 1 -0.37 0.07 0.04 -0.11 0.03 0.02 0.07 -0.01 -0.01 32 1 -0.04 0.16 -0.03 -0.01 0.05 -0.01 -0.26 0.57 -0.37 33 1 0.04 -0.06 0.06 0.01 -0.02 0.02 -0.20 0.04 -0.48 34 1 -0.07 0.12 -0.11 -0.02 0.04 -0.04 -0.02 0.03 -0.04 35 1 0.16 -0.03 -0.15 -0.36 0.02 0.34 -0.01 0.00 0.01 36 1 -0.26 0.05 -0.06 0.48 -0.10 0.13 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 38 1 -0.22 0.02 0.20 0.29 -0.02 -0.28 -0.02 0.00 0.01 39 1 0.22 -0.04 0.06 -0.46 0.09 -0.13 -0.02 0.01 -0.01 40 1 0.04 -0.06 0.07 0.01 -0.02 0.02 -0.08 0.12 -0.14 41 1 0.03 -0.02 0.04 0.01 -0.01 0.02 -0.06 0.04 -0.09 42 1 0.01 -0.04 0.04 0.01 -0.01 0.02 -0.03 0.06 -0.10 43 1 -0.02 0.03 -0.06 -0.01 0.01 -0.02 -0.02 0.04 -0.06 44 1 -0.05 0.04 -0.08 -0.02 0.01 -0.03 -0.03 0.02 -0.09 45 1 -0.04 0.05 -0.06 -0.01 0.02 -0.02 -0.03 0.06 -0.05 79 80 81 A A A Frequencies -- 1251.4063 1259.4936 1300.2611 Red. masses -- 2.4474 2.8249 2.7302 Frc consts -- 2.2582 2.6403 2.7196 IR Inten -- 25.7142 12.0661 70.3892 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.02 -0.02 0.02 0.00 -0.03 -0.01 0.00 2 7 0.02 0.01 0.01 -0.02 -0.07 0.00 0.13 0.19 0.02 3 6 -0.03 0.02 0.00 0.03 -0.06 -0.01 0.02 -0.07 -0.01 4 8 -0.04 -0.01 0.00 0.01 0.02 0.00 -0.05 -0.03 0.00 5 6 -0.21 -0.05 0.08 -0.06 -0.16 -0.01 -0.13 -0.01 0.01 6 7 0.16 0.04 0.01 0.00 0.03 0.00 0.06 0.00 0.00 7 8 -0.01 0.01 0.00 0.02 0.04 0.00 -0.03 -0.04 0.00 8 6 -0.01 -0.01 0.00 0.03 0.06 0.01 -0.07 -0.10 -0.01 9 8 0.02 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 11 6 -0.09 0.02 -0.05 0.03 0.04 0.00 0.10 -0.01 -0.01 12 6 -0.01 -0.03 0.02 -0.04 0.15 -0.01 0.00 0.03 0.05 13 6 0.00 0.01 -0.01 0.02 0.01 0.05 0.00 0.01 -0.01 14 6 -0.03 0.02 0.02 0.02 0.03 0.01 0.07 -0.02 0.01 15 6 0.09 -0.02 -0.01 -0.03 0.00 0.01 -0.08 0.01 0.04 16 6 -0.03 0.02 -0.06 0.09 -0.10 0.16 0.00 -0.03 -0.01 17 6 0.00 -0.01 0.00 0.02 -0.05 0.03 0.01 -0.02 0.01 18 6 0.00 0.02 0.01 -0.03 -0.03 -0.09 -0.01 0.00 -0.03 19 6 -0.02 0.01 -0.05 -0.05 0.09 -0.07 -0.02 0.06 -0.03 20 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 6 -0.02 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 0.01 24 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.01 25 6 0.00 0.00 0.01 0.02 -0.04 0.04 0.01 -0.03 0.01 26 6 0.01 -0.01 0.02 -0.03 0.03 -0.06 0.00 0.01 0.00 27 1 0.02 0.00 0.01 -0.18 -0.01 -0.06 0.34 0.05 0.15 28 1 0.03 0.00 -0.01 -0.19 -0.01 0.05 0.34 0.08 -0.11 29 1 -0.04 0.03 0.00 0.15 -0.14 0.00 -0.27 0.24 0.00 30 1 0.38 -0.03 -0.05 -0.55 0.04 0.06 -0.33 0.07 -0.05 31 1 0.79 -0.10 -0.04 0.45 -0.08 -0.12 -0.33 0.02 -0.08 32 1 -0.01 -0.07 0.04 -0.01 0.08 0.02 -0.07 0.14 -0.07 33 1 0.04 0.00 0.11 -0.06 -0.07 -0.21 0.04 -0.02 0.08 34 1 0.05 -0.11 0.08 0.03 -0.19 -0.03 0.11 -0.31 0.11 35 1 -0.06 0.00 0.07 0.03 0.01 -0.03 0.10 -0.01 -0.11 36 1 -0.05 0.01 0.01 0.01 0.00 0.00 0.09 -0.02 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 38 1 -0.11 0.01 0.07 0.02 0.00 -0.01 0.09 -0.01 -0.05 39 1 -0.09 0.02 -0.04 0.02 -0.01 0.01 0.05 -0.01 0.02 40 1 0.02 -0.04 0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 41 1 0.03 -0.01 0.03 0.03 -0.02 0.09 0.01 -0.01 0.08 42 1 0.00 -0.02 0.02 0.04 0.00 0.06 0.03 0.02 0.05 43 1 0.01 -0.03 0.03 -0.04 0.07 -0.09 0.00 -0.02 -0.01 44 1 0.02 -0.01 0.03 -0.07 0.05 -0.12 -0.01 0.01 -0.03 45 1 0.03 -0.04 0.04 -0.07 0.10 -0.11 0.00 -0.01 0.01 82 83 84 A A A Frequencies -- 1308.3349 1317.2639 1340.0831 Red. masses -- 2.9476 1.6306 4.1830 Frc consts -- 2.9727 1.6671 4.4259 IR Inten -- 4.3388 32.3212 4.2860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.01 0.02 -0.01 0.00 0.02 -0.01 0.00 2 7 0.06 0.18 0.01 0.02 0.00 0.00 -0.02 -0.01 0.00 3 6 0.01 -0.04 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 4 8 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.18 -0.03 -0.03 -0.10 -0.02 0.01 -0.02 0.03 0.00 6 7 -0.02 -0.07 0.00 0.05 0.05 0.02 0.04 -0.01 0.00 7 8 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.09 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 9 8 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 10 7 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.04 11 6 -0.11 0.01 0.02 0.04 0.00 -0.01 -0.03 0.00 0.00 12 6 -0.04 0.09 -0.07 -0.04 -0.01 -0.08 -0.07 -0.03 -0.15 13 6 0.01 -0.01 0.02 0.00 0.01 0.01 0.06 -0.15 0.05 14 6 -0.09 0.03 -0.02 0.04 -0.01 0.01 0.04 -0.01 0.02 15 6 0.09 -0.01 -0.05 -0.04 0.00 0.02 0.00 -0.02 0.21 16 6 0.04 0.02 0.11 0.01 0.04 0.05 0.00 0.18 0.10 17 6 0.00 -0.01 0.00 0.01 0.02 0.03 -0.06 -0.02 -0.15 18 6 0.00 -0.05 -0.02 0.02 -0.01 0.03 0.05 -0.14 0.04 19 6 0.00 0.02 0.02 0.03 -0.12 -0.01 0.01 0.20 0.13 20 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.04 21 6 -0.01 0.00 0.03 0.00 0.00 -0.01 -0.08 0.02 -0.06 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 23 6 -0.03 0.01 -0.01 0.01 0.00 0.00 0.07 -0.01 -0.07 24 6 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.05 0.01 -0.04 25 6 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.04 -0.03 26 6 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.02 27 1 0.28 0.03 0.12 0.01 0.01 0.01 -0.02 -0.01 -0.01 28 1 0.28 0.05 -0.09 0.01 0.01 -0.01 -0.02 -0.01 0.01 29 1 -0.18 0.16 0.01 -0.02 0.02 0.00 0.02 -0.01 0.00 30 1 0.26 -0.10 0.09 -0.13 0.04 -0.03 0.09 0.00 -0.02 31 1 0.45 -0.02 0.11 -0.10 -0.01 -0.06 -0.02 0.00 0.01 32 1 0.12 -0.24 0.14 0.17 -0.43 0.24 -0.04 0.06 -0.05 33 1 -0.09 -0.02 -0.24 -0.13 0.03 -0.32 0.03 -0.02 0.08 34 1 -0.08 0.16 -0.12 -0.23 0.58 -0.25 0.01 -0.05 -0.01 35 1 -0.13 0.01 0.14 0.06 0.00 -0.06 0.32 -0.02 -0.36 36 1 -0.11 0.02 0.00 0.05 -0.01 0.00 0.34 -0.07 0.06 37 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 -0.01 0.04 38 1 -0.09 0.01 0.05 0.03 0.00 -0.02 -0.19 0.01 0.18 39 1 -0.04 0.01 -0.01 0.01 0.00 0.00 -0.31 0.07 -0.11 40 1 -0.02 0.03 -0.02 0.01 0.00 0.03 -0.04 0.08 -0.11 41 1 -0.02 0.01 -0.01 -0.01 0.00 -0.16 -0.02 0.02 0.17 42 1 0.00 0.02 -0.02 -0.05 -0.06 -0.10 0.06 0.14 0.09 43 1 -0.02 0.09 -0.02 -0.01 0.06 0.00 -0.02 0.13 0.08 44 1 -0.02 0.00 0.00 -0.01 -0.01 0.03 0.02 -0.04 0.13 45 1 -0.04 0.10 -0.08 -0.01 0.06 -0.05 0.01 0.10 -0.07 85 86 87 A A A Frequencies -- 1342.1268 1366.8818 1384.2304 Red. masses -- 3.0488 2.5552 4.1392 Frc consts -- 3.2357 2.8128 4.6729 IR Inten -- 6.9018 6.2973 139.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.08 0.02 0.00 2 7 0.00 0.01 0.00 0.01 0.00 0.00 0.11 -0.01 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.07 -0.13 -0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.08 -0.01 -0.02 -0.01 0.00 0.00 0.02 -0.15 -0.02 6 7 -0.03 -0.02 0.00 0.00 0.01 0.00 -0.10 0.27 0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 9 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 10 7 0.02 0.00 -0.05 0.01 0.00 0.03 0.01 -0.01 0.05 11 6 -0.06 0.01 0.01 0.04 -0.01 0.01 0.08 0.02 0.02 12 6 0.04 0.03 0.09 0.00 -0.01 0.00 0.00 -0.10 -0.07 13 6 -0.04 0.09 -0.03 0.00 0.00 0.00 0.04 -0.07 0.07 14 6 0.00 0.00 0.01 -0.08 0.02 -0.02 -0.17 0.04 -0.04 15 6 0.04 -0.03 0.23 0.06 -0.01 0.05 0.09 -0.02 -0.01 16 6 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.02 -0.03 -0.08 17 6 0.04 0.01 0.09 0.00 0.00 0.00 -0.04 0.06 -0.07 18 6 -0.03 0.09 -0.03 0.00 0.00 0.00 0.03 0.00 0.09 19 6 -0.01 -0.11 -0.07 0.00 0.00 0.00 0.02 -0.05 0.02 20 6 0.02 0.00 -0.06 0.15 -0.01 -0.13 0.01 0.00 -0.01 21 6 -0.10 0.02 -0.06 -0.11 0.02 -0.01 -0.02 0.00 0.03 22 6 0.01 -0.01 0.05 0.05 -0.03 0.18 -0.02 0.01 -0.03 23 6 0.07 0.00 -0.09 0.07 -0.01 -0.07 -0.01 0.01 -0.04 24 6 -0.05 0.01 -0.04 -0.17 0.03 -0.03 0.07 -0.01 0.02 25 6 0.00 0.02 0.02 0.00 0.00 0.00 -0.01 0.02 0.00 26 6 0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.03 27 1 0.02 0.00 0.01 0.00 0.00 0.00 0.04 0.05 0.04 28 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.04 0.06 -0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 30 1 0.09 -0.04 0.05 -0.08 0.00 0.01 -0.36 -0.01 0.10 31 1 0.15 -0.01 0.04 -0.06 0.01 0.01 0.07 -0.01 -0.03 32 1 0.03 -0.04 0.03 -0.01 0.01 0.00 -0.13 0.32 -0.13 33 1 -0.02 0.01 -0.06 0.00 0.00 0.01 0.12 0.07 0.35 34 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.03 0.17 0.01 35 1 0.34 -0.02 -0.37 -0.44 0.03 0.44 0.03 0.00 -0.03 36 1 0.37 -0.07 0.07 -0.21 0.04 -0.04 0.02 -0.01 0.04 37 1 0.02 -0.01 0.06 -0.09 0.06 -0.40 0.03 -0.02 0.17 38 1 -0.27 0.02 0.24 0.11 -0.01 -0.11 -0.24 0.02 0.18 39 1 -0.39 0.08 -0.14 0.44 -0.09 0.15 -0.30 0.06 -0.09 40 1 0.02 -0.05 0.07 0.00 0.01 0.00 0.02 0.02 0.00 41 1 0.01 -0.01 -0.09 0.00 0.00 -0.01 0.03 -0.02 -0.08 42 1 -0.04 -0.08 -0.05 0.00 0.00 0.00 -0.02 -0.05 -0.01 43 1 0.01 -0.07 -0.05 0.00 0.00 0.00 0.02 -0.10 -0.03 44 1 -0.01 0.02 -0.08 0.00 0.00 0.00 0.03 0.01 -0.02 45 1 -0.01 -0.06 0.04 0.00 0.00 0.00 -0.02 -0.09 0.06 88 89 90 A A A Frequencies -- 1392.4107 1426.6839 1427.3645 Red. masses -- 3.3058 1.4357 1.6540 Frc consts -- 3.7763 1.7218 1.9854 IR Inten -- 119.5465 56.8297 132.4256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.06 -0.02 0.00 0.08 -0.03 0.00 2 7 0.03 0.01 0.00 -0.07 0.04 0.00 -0.09 0.07 0.00 3 6 0.04 -0.06 -0.01 0.01 -0.05 0.00 0.03 -0.08 -0.01 4 8 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 5 6 0.09 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 7 -0.06 0.12 0.01 -0.01 0.00 0.00 -0.02 0.02 0.00 7 8 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 8 6 -0.01 0.00 0.00 0.06 -0.05 0.00 0.09 -0.07 0.00 9 8 -0.04 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.02 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.17 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.04 -0.03 -0.01 0.01 -0.02 0.01 -0.01 0.01 13 6 0.02 -0.03 0.04 0.01 0.00 0.02 -0.01 0.00 -0.01 14 6 0.25 -0.05 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 -0.13 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.03 -0.04 0.00 -0.02 -0.02 0.00 0.01 0.00 17 6 -0.02 0.03 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 18 6 0.02 0.00 0.04 0.00 0.00 0.01 0.00 -0.01 -0.01 19 6 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 20 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.09 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.02 -0.01 0.05 -0.04 0.08 -0.05 0.05 -0.08 26 6 0.00 0.02 0.01 0.04 -0.03 0.06 0.01 -0.01 0.01 27 1 0.02 0.03 0.02 -0.20 0.05 0.05 -0.29 0.08 0.07 28 1 0.02 0.03 -0.02 -0.19 0.06 -0.06 -0.28 0.09 -0.09 29 1 -0.02 0.02 0.00 -0.13 0.25 0.01 -0.20 0.37 0.01 30 1 0.28 -0.11 0.07 0.02 0.00 0.00 -0.02 0.00 0.01 31 1 0.46 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 32 1 -0.07 0.18 -0.07 0.00 0.03 0.01 0.00 -0.02 -0.01 33 1 0.07 0.04 0.18 0.04 0.01 0.10 -0.02 0.00 -0.05 34 1 -0.01 0.08 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.02 35 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.03 0.03 -0.21 0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.33 -0.03 -0.25 0.00 0.00 0.00 -0.01 0.00 0.01 39 1 0.38 -0.08 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 0.02 -0.02 0.02 -0.23 0.26 -0.16 0.26 -0.27 0.17 41 1 0.04 -0.02 -0.02 -0.29 0.07 -0.24 0.31 -0.08 0.25 42 1 -0.02 -0.05 0.02 -0.01 0.17 -0.39 0.02 -0.18 0.43 43 1 0.01 -0.07 -0.02 0.00 0.14 -0.31 0.00 0.05 -0.04 44 1 0.02 0.01 -0.02 -0.19 0.03 -0.23 -0.04 0.00 -0.04 45 1 -0.01 -0.05 0.03 -0.25 0.14 -0.12 -0.03 0.04 -0.03 91 92 93 A A A Frequencies -- 1428.3045 1457.4290 1471.0494 Red. masses -- 1.3310 3.1154 1.1284 Frc consts -- 1.5998 3.8989 1.4387 IR Inten -- 34.2536 39.4718 14.2349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 2 7 0.04 -0.03 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 3 6 -0.01 0.04 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 4 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 0.05 0.01 -0.03 0.01 0.00 6 7 0.01 -0.01 0.00 0.07 -0.13 0.00 0.01 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 -0.09 12 6 0.00 0.00 0.00 -0.10 0.18 -0.13 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.05 0.00 0.12 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.01 0.01 -0.01 0.03 -0.18 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.06 0.08 -0.10 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.04 -0.02 0.08 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.02 -0.08 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 25 6 -0.02 0.02 -0.04 -0.02 0.05 -0.01 0.00 0.00 0.00 26 6 0.06 -0.06 0.10 -0.02 0.08 0.01 0.00 0.00 0.00 27 1 0.15 -0.04 -0.04 0.05 -0.03 -0.02 0.02 -0.01 -0.01 28 1 0.14 -0.04 0.04 0.05 -0.03 0.02 0.01 -0.01 0.01 29 1 0.10 -0.19 -0.01 0.04 -0.06 0.00 0.01 -0.02 0.00 30 1 0.00 0.00 0.00 0.02 0.03 -0.04 -0.14 -0.51 0.46 31 1 0.00 0.00 0.01 -0.07 0.00 -0.01 0.00 0.34 0.61 32 1 0.01 -0.02 0.01 -0.06 0.27 0.02 0.00 0.00 0.00 33 1 0.01 0.00 0.02 0.16 0.09 0.45 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.03 0.15 0.01 0.00 0.01 0.00 35 1 0.00 0.00 0.00 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 -0.06 0.01 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.05 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 40 1 0.11 -0.13 0.08 0.05 -0.04 0.05 -0.01 0.00 0.00 41 1 0.15 -0.03 0.12 0.21 -0.09 -0.06 0.00 0.00 0.00 42 1 0.00 -0.09 0.20 -0.06 -0.23 0.09 0.00 0.00 -0.01 43 1 -0.01 0.29 -0.45 0.04 -0.41 -0.20 0.00 0.00 0.01 44 1 -0.32 0.04 -0.35 0.26 0.01 -0.04 0.00 0.00 0.00 45 1 -0.36 0.26 -0.20 -0.19 -0.12 0.01 0.01 0.00 0.00 94 95 96 A A A Frequencies -- 1478.4417 1489.5538 1495.1096 Red. masses -- 2.0305 2.2610 1.0547 Frc consts -- 2.6149 2.9557 1.3891 IR Inten -- 304.1841 9.7856 6.5377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.07 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 7 0.18 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.07 0.11 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 7 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 0.02 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 12 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.06 0.01 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.05 -0.02 0.14 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 20 6 0.00 0.00 0.00 -0.10 0.02 -0.04 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.16 -0.03 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 -0.01 0.11 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.14 0.02 0.02 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.09 -0.01 -0.07 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.02 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.50 -0.01 -0.03 0.01 0.00 0.00 0.03 0.01 0.01 28 1 -0.42 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 29 1 -0.34 0.59 -0.04 0.00 -0.01 0.00 0.02 -0.03 0.01 30 1 0.00 -0.04 0.03 -0.01 0.11 -0.09 -0.01 0.01 -0.01 31 1 -0.01 0.03 0.05 -0.04 -0.06 -0.12 0.00 -0.01 -0.01 32 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 34 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 35 1 0.00 0.00 -0.01 0.02 0.02 -0.18 0.00 0.00 0.00 36 1 -0.01 0.00 0.00 -0.44 0.10 -0.20 -0.01 0.00 0.00 37 1 0.00 0.00 -0.01 -0.15 0.09 -0.58 0.00 0.00 -0.01 38 1 0.01 0.00 -0.01 0.18 0.00 -0.31 0.00 0.00 -0.01 39 1 0.00 0.00 0.00 -0.19 0.05 -0.17 -0.01 0.00 0.00 40 1 -0.07 -0.04 0.03 0.03 0.01 -0.01 -0.54 -0.39 0.25 41 1 0.03 0.00 0.05 0.00 -0.01 -0.02 -0.04 0.19 0.54 42 1 -0.02 -0.05 -0.04 0.01 0.01 0.02 -0.07 -0.08 -0.37 43 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 44 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 -0.01 -0.03 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 97 98 99 A A A Frequencies -- 1501.6922 1503.7852 1504.5324 Red. masses -- 1.0592 1.0442 1.1009 Frc consts -- 1.4073 1.3912 1.4683 IR Inten -- 6.3327 9.8846 4.0393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 8 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 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 9 8 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 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 13 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 26 6 -0.04 -0.01 0.04 0.00 0.00 0.00 -0.01 -0.04 -0.01 27 1 0.00 0.00 0.00 0.44 0.11 0.10 0.04 0.01 0.01 28 1 -0.01 0.00 0.00 -0.50 -0.06 0.01 -0.03 0.00 0.00 29 1 0.00 0.00 0.00 -0.04 -0.03 0.72 0.00 -0.01 0.06 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.01 -0.05 0.02 0.00 0.00 0.00 -0.02 0.06 -0.02 33 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.04 0.00 0.12 34 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.07 0.00 0.00 0.02 0.00 0.00 -0.14 0.10 -0.05 41 1 -0.07 0.03 -0.01 -0.02 0.01 0.00 0.21 -0.12 -0.08 42 1 0.03 0.10 0.05 0.01 0.03 0.02 -0.09 -0.30 -0.08 43 1 0.03 -0.37 0.12 0.00 -0.02 -0.03 -0.05 0.38 0.40 44 1 0.50 -0.10 -0.48 0.01 0.00 0.02 -0.24 0.03 -0.30 45 1 0.09 0.54 -0.15 -0.03 -0.02 0.00 0.48 0.25 0.07 100 101 102 A A A Frequencies -- 1519.7471 1522.5625 1544.4167 Red. masses -- 1.1336 1.0786 2.3887 Frc consts -- 1.5425 1.4732 3.3570 IR Inten -- 23.3899 19.7005 2.2793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 12 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 -0.02 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 -0.07 0.02 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.03 -0.02 16 6 -0.01 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.04 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 -0.05 0.00 0.10 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 -0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.01 -0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.14 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 -0.09 25 6 0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.06 0.05 -0.06 0.52 0.43 0.00 0.00 0.00 28 1 0.00 0.07 -0.04 0.02 0.57 -0.37 0.00 0.00 0.00 29 1 0.02 -0.03 0.01 0.12 -0.21 -0.04 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.03 31 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.02 0.03 32 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 33 1 -0.03 -0.02 -0.09 0.00 0.00 0.01 0.00 0.00 -0.01 34 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.37 -0.03 -0.29 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 -0.08 0.07 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.02 -0.05 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 -0.03 -0.32 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 -0.08 0.04 40 1 -0.28 0.24 -0.15 0.04 -0.02 0.01 0.00 0.00 0.00 41 1 0.41 -0.25 -0.14 -0.04 0.02 0.01 0.00 0.00 0.00 42 1 -0.16 -0.56 -0.12 0.02 0.06 0.03 0.00 0.00 0.00 43 1 0.03 -0.23 -0.18 0.00 0.02 0.02 0.00 0.00 0.00 44 1 0.20 -0.04 0.10 -0.02 0.00 -0.01 0.00 0.00 0.00 45 1 -0.23 -0.02 -0.07 0.02 0.00 0.01 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 1548.6977 1624.4135 1628.4817 Red. masses -- 2.9811 5.5160 5.4746 Frc consts -- 4.2127 8.5757 8.5539 IR Inten -- 43.4107 3.6622 2.1903 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 7 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 6 7 0.01 0.04 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 -0.03 -0.12 -0.13 0.04 0.13 0.17 0.00 0.01 0.01 13 6 -0.05 0.14 -0.03 0.01 -0.16 -0.06 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.09 0.00 -0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.04 -0.21 16 6 0.07 -0.07 0.12 0.03 0.25 0.22 0.00 0.01 0.01 17 6 -0.02 -0.06 -0.08 -0.07 -0.11 -0.24 0.00 0.00 -0.01 18 6 -0.07 0.17 -0.07 -0.02 0.18 0.06 0.00 0.00 0.00 19 6 0.09 -0.04 0.19 -0.01 -0.27 -0.17 0.00 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 0.19 21 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.11 0.04 -0.18 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.10 -0.05 0.34 23 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.18 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.15 -0.04 0.12 25 6 -0.01 0.01 -0.04 0.00 0.02 0.01 0.00 0.00 0.00 26 6 -0.01 0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 -0.01 -0.03 0.03 0.00 0.02 -0.01 0.05 -0.06 0.06 31 1 0.00 0.02 0.03 0.00 -0.01 -0.02 0.06 0.02 0.07 32 1 0.19 -0.41 0.25 -0.07 0.04 -0.17 0.00 0.00 -0.01 33 1 0.16 -0.08 0.34 0.17 -0.13 0.34 0.01 0.00 0.02 34 1 0.22 -0.49 0.26 0.11 -0.10 0.22 0.00 0.00 0.01 35 1 0.01 0.00 -0.01 -0.01 0.00 0.01 0.29 -0.04 -0.14 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.23 -0.03 -0.11 37 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.10 0.07 -0.51 38 1 0.01 0.00 -0.01 0.01 0.00 0.00 -0.18 0.04 -0.05 39 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.31 0.05 0.00 40 1 -0.13 0.04 -0.06 0.18 -0.16 0.14 0.01 -0.01 0.01 41 1 0.04 0.00 0.04 -0.19 0.11 -0.07 -0.01 0.01 0.00 42 1 -0.04 -0.06 -0.08 0.04 0.19 0.01 0.00 0.01 0.00 43 1 -0.01 -0.01 -0.05 0.01 -0.12 -0.13 0.00 0.00 -0.01 44 1 0.01 0.01 0.01 0.18 -0.05 0.16 0.01 0.00 0.01 45 1 -0.05 0.00 -0.04 -0.21 0.06 -0.13 -0.01 0.00 0.00 106 107 108 A A A Frequencies -- 1659.4313 1669.2987 1673.3662 Red. masses -- 5.7971 6.3655 8.9031 Frc consts -- 9.4055 10.4508 14.6884 IR Inten -- 2.3518 7.1804 10.8092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 6 7 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 10 7 0.03 0.00 -0.10 -0.02 0.00 0.06 0.12 0.01 -0.38 11 6 0.02 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.04 12 6 -0.01 0.00 -0.01 0.11 -0.11 0.20 0.03 -0.03 0.05 13 6 0.01 -0.01 0.01 -0.13 0.26 -0.17 -0.03 0.06 -0.04 14 6 -0.10 0.00 0.17 0.02 0.00 -0.08 -0.16 -0.02 0.54 15 6 0.19 -0.02 -0.15 0.02 -0.01 0.02 -0.07 0.03 -0.18 16 6 -0.01 0.01 -0.01 0.10 -0.15 0.15 0.02 -0.04 0.03 17 6 0.01 0.00 0.02 -0.12 0.09 -0.26 -0.03 0.02 -0.06 18 6 -0.01 0.01 -0.01 0.12 -0.23 0.18 0.03 -0.06 0.04 19 6 0.00 0.00 0.01 -0.08 0.14 -0.12 -0.02 0.04 -0.03 20 6 -0.24 0.02 0.19 -0.04 0.01 0.01 0.13 -0.02 0.02 21 6 0.22 -0.03 -0.03 0.05 -0.01 0.01 -0.20 0.04 -0.07 22 6 -0.10 0.01 0.09 -0.02 0.01 -0.01 0.10 -0.03 0.10 23 6 0.24 -0.02 -0.16 0.03 -0.01 -0.01 -0.12 0.02 -0.01 24 6 -0.26 0.04 0.04 -0.05 0.01 -0.01 0.18 -0.04 0.08 25 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.01 26 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 -0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 1 -0.07 0.03 -0.03 0.02 -0.02 0.02 -0.16 0.12 -0.12 31 1 -0.07 0.00 -0.03 0.03 0.01 0.02 -0.17 -0.03 -0.14 32 1 -0.01 0.02 0.00 0.16 -0.39 0.15 0.04 -0.10 0.04 33 1 -0.01 0.00 -0.02 0.12 0.09 0.35 0.03 0.02 0.08 34 1 0.01 -0.02 0.00 -0.11 0.33 -0.09 -0.03 0.08 -0.02 35 1 0.29 -0.02 -0.32 0.01 0.00 -0.04 0.01 -0.02 0.16 36 1 -0.19 0.05 -0.16 -0.06 0.01 -0.02 0.26 -0.05 0.06 37 1 -0.15 0.03 -0.03 -0.02 0.00 0.03 0.05 0.01 -0.15 38 1 -0.21 0.01 0.28 -0.01 0.00 0.04 -0.01 0.01 -0.12 39 1 0.31 -0.08 0.22 0.05 -0.01 0.02 -0.19 0.03 -0.02 40 1 0.00 0.00 0.00 -0.01 0.05 -0.03 -0.01 0.01 -0.01 41 1 0.00 0.00 0.00 0.06 -0.05 -0.01 0.02 -0.01 0.00 42 1 0.00 0.00 0.00 -0.01 -0.07 0.02 0.00 -0.02 0.00 43 1 0.00 0.00 0.00 -0.01 0.04 -0.04 0.00 0.01 -0.01 44 1 0.00 0.00 0.00 -0.05 0.03 -0.01 -0.02 0.01 0.00 45 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 109 110 111 A A A Frequencies -- 1822.7800 1871.0735 3040.0772 Red. masses -- 12.6599 12.0118 1.0399 Frc consts -- 24.7828 24.7766 5.6626 IR Inten -- 668.0820 108.1669 27.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.50 0.00 0.25 0.56 0.00 0.00 0.00 0.00 2 7 -0.10 -0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.57 0.25 0.05 -0.48 -0.27 -0.04 0.00 0.00 0.00 4 8 -0.33 -0.17 -0.03 0.27 0.15 0.02 0.00 0.00 0.00 5 6 -0.04 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 6 7 -0.08 -0.03 -0.01 0.05 0.00 0.01 0.00 0.00 0.00 7 8 -0.12 -0.31 0.00 -0.13 -0.34 0.00 0.00 0.00 0.00 8 6 0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.01 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 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 0.01 0.00 0.01 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 -0.04 0.02 -0.03 27 1 -0.02 0.04 0.01 0.14 -0.01 -0.03 0.00 0.00 0.00 28 1 -0.03 0.04 -0.01 0.13 -0.02 0.04 0.00 0.00 0.00 29 1 0.05 -0.02 0.01 0.08 -0.16 -0.01 0.00 0.00 0.00 30 1 -0.03 -0.03 0.04 -0.02 -0.03 0.03 0.00 0.00 0.00 31 1 -0.02 0.04 0.03 -0.03 0.04 0.03 0.00 0.00 0.00 32 1 0.00 0.03 -0.03 0.01 -0.02 0.02 0.00 0.00 -0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.07 0.00 0.00 0.04 0.01 -0.01 0.00 0.01 0.01 41 1 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 42 1 -0.03 -0.04 -0.10 0.02 0.02 0.06 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.10 -0.03 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.44 -0.02 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.17 0.39 112 113 114 A A A Frequencies -- 3045.5602 3066.6966 3071.2577 Red. masses -- 1.0372 1.0331 1.0605 Frc consts -- 5.6683 5.7247 5.8936 IR Inten -- 21.3743 37.9350 4.9122 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 7 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 9 8 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 -0.01 -0.03 0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 0.01 -0.04 0.03 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 -0.05 -0.41 0.52 0.00 0.01 -0.01 28 1 0.00 0.00 0.00 0.00 -0.31 -0.52 0.00 0.01 0.01 29 1 0.00 0.00 0.00 0.36 0.23 0.03 -0.01 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 -0.42 -0.41 31 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.10 0.73 -0.34 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 0.01 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.28 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.33 0.59 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.52 0.11 0.12 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3100.8474 3105.9777 3122.6598 Red. masses -- 1.0965 1.0996 1.1048 Frc consts -- 6.2118 6.2501 6.3471 IR Inten -- 18.6845 14.5075 1.1140 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 7 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 -0.01 -0.09 -0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -0.08 -0.04 0.01 0.00 0.00 0.00 26 6 0.07 0.03 -0.04 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 0.00 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 0.06 0.56 0.58 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.51 -0.26 32 1 0.00 0.00 -0.01 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 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.02 0.11 0.17 0.00 0.00 0.00 41 1 0.00 0.01 0.00 0.31 0.58 -0.14 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.67 -0.17 -0.15 0.00 0.00 0.00 43 1 -0.62 -0.07 0.01 0.01 0.00 0.00 0.00 0.00 0.00 44 1 -0.08 -0.49 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 45 1 -0.18 0.23 0.51 0.00 0.00 -0.01 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 3128.0683 3131.8410 3135.5436 Red. masses -- 1.1030 1.1025 1.1060 Frc consts -- 6.3587 6.3713 6.4065 IR Inten -- 14.2442 16.1467 11.5270 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 7 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.09 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 0.03 -0.06 -0.06 0.00 0.00 0.00 26 6 0.00 0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.06 -0.44 0.52 28 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.39 0.61 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 -0.01 -0.02 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.02 0.50 0.69 0.00 -0.01 -0.01 41 1 0.00 0.00 0.00 0.11 0.18 -0.06 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.44 0.09 0.09 0.01 0.00 0.00 43 1 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.15 -0.72 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.23 -0.23 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3173.4751 3178.1234 3183.1424 Red. masses -- 1.0870 1.1038 1.0851 Frc consts -- 6.4501 6.5688 6.4779 IR Inten -- 9.6341 0.2383 1.7936 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 7 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.06 -0.07 -0.01 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.03 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.02 0.17 -0.23 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.15 0.27 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.76 0.48 0.06 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -0.14 0.71 0.06 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.15 -0.34 -0.56 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 -0.23 0.07 -0.25 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.03 0.55 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.56 -0.08 -0.14 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.08 -0.31 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.10 40 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3190.5741 3191.2385 3200.3301 Red. masses -- 1.0948 1.0884 1.0925 Frc consts -- 6.5661 6.5307 6.5927 IR Inten -- 24.5182 5.2838 25.7719 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 7 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.03 0.01 -0.03 -0.04 0.01 -0.04 21 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.01 0.00 -0.02 22 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 0.01 23 6 0.00 0.00 0.00 0.04 -0.01 0.04 -0.03 0.01 -0.03 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 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 0.00 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 0.01 0.01 0.00 0.01 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.13 0.66 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 0.16 0.36 0.61 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.36 -0.10 0.39 0.42 -0.12 0.45 36 1 0.00 0.00 0.00 0.12 0.02 -0.43 -0.08 -0.01 0.27 37 1 0.01 0.00 0.00 0.25 -0.04 -0.06 0.48 -0.07 -0.13 38 1 -0.01 0.00 -0.01 -0.43 0.12 -0.45 0.33 -0.09 0.35 39 1 0.00 0.00 0.00 -0.05 -0.01 0.16 0.05 0.01 -0.18 40 1 0.00 0.01 0.02 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 0.02 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 0.00 127 128 129 A A A Frequencies -- 3209.7052 3219.3683 3220.9014 Red. masses -- 1.0969 1.0915 1.0945 Frc consts -- 6.6580 6.6650 6.6896 IR Inten -- 17.3787 0.3849 4.1299 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 7 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 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 -0.02 -0.04 -0.07 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 22 6 0.05 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 24 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.08 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 0.00 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 0.01 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 0.20 0.51 0.83 0.00 0.01 0.02 33 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 35 1 0.29 -0.08 0.30 0.00 0.00 0.00 -0.03 0.01 -0.03 36 1 -0.17 -0.03 0.59 0.00 0.00 0.00 0.02 0.00 -0.08 37 1 -0.55 0.08 0.14 0.00 0.00 0.00 0.13 -0.02 -0.04 38 1 -0.15 0.04 -0.17 0.00 0.00 0.00 0.22 -0.06 0.23 39 1 -0.07 -0.01 0.24 0.00 0.00 -0.02 -0.27 -0.04 0.89 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 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 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 -- 6703.39925******************** X 0.99992 -0.01195 0.00421 Y 0.01201 0.99980 -0.01571 Z -0.00402 0.01576 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01292 0.00780 0.00587 Rotational constants (GHZ): 0.26923 0.16255 0.12237 Zero-point vibrational energy 939261.8 (Joules/Mol) 224.48895 (Kcal/Mol) Warning -- explicit consideration of 36 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.22 37.12 49.12 64.98 78.37 (Kelvin) 84.13 93.91 113.13 163.97 174.26 194.33 211.00 243.67 262.07 284.49 298.88 324.75 369.61 395.23 402.29 429.11 468.98 478.33 494.72 580.72 586.60 594.56 647.31 662.04 671.87 681.25 710.32 762.58 800.40 842.00 884.66 909.93 971.85 998.20 1016.49 1031.63 1057.75 1069.59 1084.89 1109.07 1127.86 1136.34 1163.71 1197.81 1236.42 1243.52 1308.54 1328.25 1334.25 1347.04 1362.23 1387.54 1409.70 1412.33 1446.10 1462.40 1469.90 1491.47 1491.98 1504.75 1527.97 1533.38 1538.20 1541.67 1605.71 1614.46 1648.84 1669.41 1696.36 1711.57 1741.16 1744.40 1779.52 1800.49 1812.13 1870.78 1882.40 1895.25 1928.08 1931.02 1966.64 1991.60 2003.37 2052.68 2053.66 2055.01 2096.91 2116.51 2127.15 2143.13 2151.13 2160.60 2163.61 2164.68 2186.57 2190.63 2222.07 2228.23 2337.17 2343.02 2387.55 2401.75 2407.60 2622.57 2692.05 4373.99 4381.88 4412.29 4418.85 4461.42 4468.80 4492.81 4500.59 4506.02 4511.34 4565.92 4572.61 4579.83 4590.52 4591.47 4604.56 4618.04 4631.95 4634.15 Zero-point correction= 0.357746 (Hartree/Particle) Thermal correction to Energy= 0.381102 Thermal correction to Enthalpy= 0.382046 Thermal correction to Gibbs Free Energy= 0.302548 Sum of electronic and zero-point Energies= -1163.172923 Sum of electronic and thermal Energies= -1163.149567 Sum of electronic and thermal Enthalpies= -1163.148623 Sum of electronic and thermal Free Energies= -1163.228120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.145 88.310 167.317 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.445 Rotational 0.889 2.981 35.350 Vibrational 237.367 82.348 88.522 Vibration 1 0.593 1.986 6.819 Vibration 2 0.593 1.985 6.129 Vibration 3 0.594 1.983 5.573 Vibration 4 0.595 1.979 5.019 Vibration 5 0.596 1.976 4.648 Vibration 6 0.596 1.974 4.508 Vibration 7 0.597 1.971 4.291 Vibration 8 0.600 1.964 3.925 Vibration 9 0.607 1.938 3.200 Vibration 10 0.609 1.932 3.083 Vibration 11 0.613 1.918 2.873 Vibration 12 0.617 1.906 2.715 Vibration 13 0.625 1.880 2.443 Vibration 14 0.630 1.864 2.306 Vibration 15 0.637 1.843 2.154 Vibration 16 0.641 1.829 2.064 Vibration 17 0.650 1.802 1.913 Vibration 18 0.666 1.751 1.683 Vibration 19 0.677 1.720 1.566 Vibration 20 0.680 1.711 1.536 Vibration 21 0.691 1.677 1.427 Vibration 22 0.710 1.624 1.280 Vibration 23 0.714 1.611 1.248 Vibration 24 0.723 1.588 1.194 Vibration 25 0.769 1.462 0.949 Vibration 26 0.772 1.453 0.935 Vibration 27 0.777 1.441 0.915 Vibration 28 0.809 1.361 0.796 Vibration 29 0.818 1.338 0.766 Vibration 30 0.824 1.323 0.746 Vibration 31 0.830 1.309 0.728 Vibration 32 0.849 1.264 0.674 Vibration 33 0.885 1.184 0.587 Vibration 34 0.912 1.126 0.531 Vibration 35 0.942 1.063 0.476 Vibration 36 0.974 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.688236-139 -139.162262 -320.432951 Total V=0 0.244955D+26 25.389087 58.460533 Vib (Bot) 0.226301-154 -154.645313 -356.083992 Vib (Bot) 1 0.113664D+02 1.055625 2.430666 Vib (Bot) 2 0.802736D+01 0.904573 2.082856 Vib (Bot) 3 0.606256D+01 0.782656 1.802132 Vib (Bot) 4 0.457950D+01 0.660818 1.521591 Vib (Bot) 5 0.379323D+01 0.579009 1.333218 Vib (Bot) 6 0.353224D+01 0.548050 1.261931 Vib (Bot) 7 0.316176D+01 0.499929 1.151129 Vib (Bot) 8 0.261969D+01 0.418250 0.963057 Vib (Bot) 9 0.179566D+01 0.254223 0.585370 Vib (Bot) 10 0.168688D+01 0.227085 0.522882 Vib (Bot) 11 0.150745D+01 0.178243 0.410419 Vib (Bot) 12 0.138396D+01 0.141122 0.324946 Vib (Bot) 13 0.119020D+01 0.075621 0.174124 Vib (Bot) 14 0.110188D+01 0.042133 0.097016 Vib (Bot) 15 0.100931D+01 0.004023 0.009262 Vib (Bot) 16 0.956987D+00 -0.019094 -0.043966 Vib (Bot) 17 0.874235D+00 -0.058372 -0.134406 Vib (Bot) 18 0.757230D+00 -0.120772 -0.278088 Vib (Bot) 19 0.701851D+00 -0.153755 -0.354035 Vib (Bot) 20 0.687765D+00 -0.162560 -0.374308 Vib (Bot) 21 0.638283D+00 -0.194987 -0.448974 Vib (Bot) 22 0.574646D+00 -0.240599 -0.554000 Vib (Bot) 23 0.561165D+00 -0.250910 -0.577741 Vib (Bot) 24 0.538698D+00 -0.268654 -0.618600 Vib (Bot) 25 0.440421D+00 -0.356132 -0.820024 Vib (Bot) 26 0.434682D+00 -0.361828 -0.833141 Vib (Bot) 27 0.427094D+00 -0.369476 -0.850751 Vib (Bot) 28 0.381195D+00 -0.418853 -0.964445 Vib (Bot) 29 0.369596D+00 -0.432273 -0.995345 Vib (Bot) 30 0.362126D+00 -0.441140 -1.015763 Vib (Bot) 31 0.355185D+00 -0.449545 -1.035115 Vib (Bot) 32 0.334759D+00 -0.475267 -1.094344 Vib (Bot) 33 0.301735D+00 -0.520375 -1.198207 Vib (Bot) 34 0.280388D+00 -0.552240 -1.271579 Vib (Bot) 35 0.259022D+00 -0.586663 -1.350841 Vib (Bot) 36 0.239127D+00 -0.621372 -1.430761 Vib (V=0) 0.805446D+10 9.906036 22.809491 Vib (V=0) 1 0.118774D+02 1.074723 2.474641 Vib (V=0) 2 0.854292D+01 0.931606 2.145103 Vib (V=0) 3 0.658314D+01 0.818433 1.884512 Vib (V=0) 4 0.510672D+01 0.708142 1.630557 Vib (V=0) 5 0.432604D+01 0.636091 1.464653 Vib (V=0) 6 0.406745D+01 0.609322 1.403016 Vib (V=0) 7 0.370105D+01 0.568325 1.308617 Vib (V=0) 8 0.316698D+01 0.500645 1.152779 Vib (V=0) 9 0.236397D+01 0.373642 0.860342 Vib (V=0) 10 0.225942D+01 0.353998 0.815110 Vib (V=0) 11 0.208821D+01 0.319774 0.736306 Vib (V=0) 12 0.197151D+01 0.294798 0.678798 Vib (V=0) 13 0.179096D+01 0.253086 0.582753 Vib (V=0) 14 0.171001D+01 0.233000 0.536502 Vib (V=0) 15 0.162636D+01 0.211218 0.486347 Vib (V=0) 16 0.157973D+01 0.198584 0.457256 Vib (V=0) 17 0.150712D+01 0.178147 0.410199 Vib (V=0) 18 0.140741D+01 0.148421 0.341753 Vib (V=0) 19 0.136174D+01 0.134094 0.308763 Vib (V=0) 20 0.135031D+01 0.130432 0.300331 Vib (V=0) 21 0.131081D+01 0.117538 0.270642 Vib (V=0) 22 0.126172D+01 0.100963 0.232476 Vib (V=0) 23 0.125160D+01 0.097466 0.224424 Vib (V=0) 24 0.123498D+01 0.091660 0.211055 Vib (V=0) 25 0.116631D+01 0.066814 0.153846 Vib (V=0) 26 0.116253D+01 0.065405 0.150600 Vib (V=0) 27 0.115758D+01 0.063550 0.146330 Vib (V=0) 28 0.112874D+01 0.052593 0.121099 Vib (V=0) 29 0.112177D+01 0.049905 0.114910 Vib (V=0) 30 0.111736D+01 0.048194 0.110970 Vib (V=0) 31 0.111332D+01 0.046619 0.107343 Vib (V=0) 32 0.110172D+01 0.042070 0.096870 Vib (V=0) 33 0.108399D+01 0.035025 0.080648 Vib (V=0) 34 0.107325D+01 0.030702 0.070693 Vib (V=0) 35 0.106311D+01 0.026578 0.061198 Vib (V=0) 36 0.105424D+01 0.022939 0.052820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.256425D+09 8.408960 19.362345 Rotational 0.118602D+08 7.074091 16.288696 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000358 0.000001117 -0.000001021 2 7 0.000002518 -0.000004779 -0.000004575 3 6 -0.000002503 0.000005563 0.000003758 4 8 -0.000000733 0.000002009 -0.000001361 5 6 -0.000003013 0.000000361 0.000004539 6 7 0.000008251 0.000001974 -0.000008278 7 8 0.000001211 0.000000405 -0.000001318 8 6 -0.000000052 0.000005513 -0.000001152 9 8 0.000000676 0.000001856 -0.000003059 10 7 0.000004911 -0.000000792 0.000000893 11 6 0.000001984 0.000001205 0.000001616 12 6 -0.000000926 -0.000002359 0.000004476 13 6 -0.000003812 0.000001518 -0.000000525 14 6 -0.000003220 -0.000001531 0.000000596 15 6 0.000000570 -0.000001165 0.000001377 16 6 -0.000001754 0.000000079 -0.000000891 17 6 0.000000939 0.000001901 0.000001189 18 6 -0.000001073 0.000001460 0.000000273 19 6 -0.000000006 -0.000000909 0.000000272 20 6 0.000000841 -0.000001362 0.000001665 21 6 0.000001762 -0.000002426 0.000002091 22 6 -0.000000731 -0.000001864 -0.000000387 23 6 -0.000000897 -0.000001706 0.000000365 24 6 -0.000000883 -0.000000608 -0.000000886 25 6 0.000000774 0.000000633 0.000000620 26 6 -0.000002286 0.000001090 0.000001545 27 1 0.000003314 0.000001057 -0.000000353 28 1 -0.000000116 0.000000570 -0.000000928 29 1 0.000000306 0.000000921 -0.000001578 30 1 -0.000000484 -0.000001058 -0.000000923 31 1 0.000000971 -0.000000101 -0.000001521 32 1 -0.000000385 -0.000000257 -0.000000543 33 1 -0.000002036 -0.000000218 0.000000729 34 1 -0.000000858 -0.000000143 0.000000517 35 1 0.000001011 -0.000001395 0.000000080 36 1 0.000000777 -0.000002340 0.000000435 37 1 0.000000477 -0.000002528 0.000001100 38 1 -0.000000103 -0.000001839 0.000000772 39 1 -0.000000216 -0.000000768 0.000000449 40 1 -0.000000230 -0.000000075 -0.000000537 41 1 0.000000581 0.000000448 -0.000000405 42 1 -0.000000206 0.000000383 -0.000000389 43 1 -0.000001289 -0.000001291 -0.000000297 44 1 -0.000002962 0.000000049 0.000001696 45 1 -0.000000741 0.000001403 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008278 RMS 0.000002009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004412 RMS 0.000000873 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 --- 0.00014 0.00023 0.00168 0.00203 0.00306 Eigenvalues --- 0.00343 0.00569 0.00708 0.01044 0.01534 Eigenvalues --- 0.01564 0.01625 0.01692 0.01723 0.01778 Eigenvalues --- 0.01815 0.01841 0.01949 0.02080 0.02207 Eigenvalues --- 0.02273 0.02357 0.02401 0.02505 0.02600 Eigenvalues --- 0.02638 0.02668 0.02718 0.02759 0.02810 Eigenvalues --- 0.02896 0.04038 0.04381 0.04766 0.04896 Eigenvalues --- 0.05450 0.05791 0.05815 0.05978 0.06045 Eigenvalues --- 0.06094 0.06347 0.06801 0.09130 0.09595 Eigenvalues --- 0.10988 0.11546 0.11604 0.11860 0.12009 Eigenvalues --- 0.12215 0.12277 0.12402 0.12439 0.12705 Eigenvalues --- 0.12878 0.13259 0.14184 0.14365 0.14693 Eigenvalues --- 0.14709 0.15164 0.17050 0.17357 0.17588 Eigenvalues --- 0.18079 0.18240 0.18402 0.18847 0.19315 Eigenvalues --- 0.19464 0.19614 0.19767 0.19825 0.20038 Eigenvalues --- 0.20340 0.20753 0.22000 0.22760 0.23334 Eigenvalues --- 0.24067 0.24740 0.25984 0.27441 0.28987 Eigenvalues --- 0.29856 0.30623 0.31952 0.32121 0.32960 Eigenvalues --- 0.33216 0.33368 0.33517 0.33691 0.33748 Eigenvalues --- 0.34019 0.34048 0.34255 0.34404 0.34450 Eigenvalues --- 0.34664 0.34788 0.35514 0.35719 0.35920 Eigenvalues --- 0.35935 0.36006 0.36048 0.36205 0.36340 Eigenvalues --- 0.36713 0.37377 0.38003 0.38644 0.39800 Eigenvalues --- 0.41382 0.42023 0.42918 0.43330 0.44984 Eigenvalues --- 0.46819 0.46984 0.47260 0.48009 0.51084 Eigenvalues --- 0.51368 0.59625 0.86339 0.87464 Angle between quadratic step and forces= 72.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00216135 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59030 0.00000 0.00000 0.00000 0.00000 2.59030 R2 2.91877 0.00000 0.00000 0.00000 0.00000 2.91877 R3 2.29164 0.00000 0.00000 0.00000 0.00000 2.29164 R4 2.67202 0.00000 0.00000 0.00002 0.00002 2.67204 R5 2.74563 0.00000 0.00000 -0.00001 -0.00001 2.74562 R6 2.29188 0.00000 0.00000 0.00000 0.00000 2.29188 R7 2.61701 0.00000 0.00000 -0.00002 -0.00002 2.61699 R8 2.73493 0.00000 0.00000 0.00000 0.00000 2.73492 R9 2.76139 0.00000 0.00000 0.00002 0.00002 2.76141 R10 2.89391 0.00000 0.00000 0.00000 0.00000 2.89390 R11 2.71130 0.00000 0.00000 0.00000 0.00000 2.71130 R12 2.06572 0.00000 0.00000 0.00005 0.00005 2.06577 R13 2.06484 0.00000 0.00000 -0.00004 -0.00004 2.06480 R14 2.05948 0.00000 0.00000 -0.00001 -0.00001 2.05947 R15 2.64462 0.00000 0.00000 -0.00002 -0.00002 2.64460 R16 2.43066 0.00000 0.00000 0.00000 0.00000 2.43066 R17 2.85232 0.00000 0.00000 0.00001 0.00001 2.85232 R18 2.06632 0.00000 0.00000 0.00000 0.00000 2.06631 R19 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R20 2.64130 0.00000 0.00000 -0.00007 -0.00007 2.64123 R21 2.66080 0.00000 0.00000 0.00007 0.00007 2.66086 R22 2.64291 0.00000 0.00000 0.00007 0.00007 2.64298 R23 2.04919 0.00000 0.00000 0.00001 0.00001 2.04920 R24 2.77549 0.00000 0.00000 0.00000 0.00000 2.77549 R25 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R26 2.65934 0.00000 0.00000 0.00000 0.00000 2.65934 R27 2.64310 0.00000 0.00000 -0.00007 -0.00007 2.64303 R28 2.85374 0.00000 0.00000 0.00000 0.00000 2.85375 R29 2.63337 0.00000 0.00000 0.00007 0.00007 2.63345 R30 2.05417 0.00000 0.00000 -0.00001 -0.00001 2.05416 R31 2.64421 0.00000 0.00000 -0.00006 -0.00006 2.64415 R32 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R33 2.84945 0.00000 0.00000 0.00000 0.00000 2.84946 R34 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R35 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 R36 2.63447 0.00000 0.00000 0.00000 0.00000 2.63447 R37 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R38 2.64344 0.00000 0.00000 0.00000 0.00000 2.64344 R39 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R40 2.62633 0.00000 0.00000 0.00000 0.00000 2.62633 R41 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R42 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R43 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R44 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 R45 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R46 2.07303 0.00000 0.00000 -0.00003 -0.00003 2.07300 R47 2.06690 0.00000 0.00000 -0.00004 -0.00004 2.06686 R48 2.06744 0.00000 0.00000 0.00007 0.00007 2.06751 A1 1.85607 0.00000 0.00000 0.00000 0.00000 1.85607 A2 2.22532 0.00000 0.00000 0.00000 0.00000 2.22531 A3 2.20179 0.00000 0.00000 0.00001 0.00001 2.20180 A4 1.95200 0.00000 0.00000 -0.00001 -0.00001 1.95199 A5 2.17759 0.00000 0.00000 0.00000 0.00000 2.17759 A6 2.15021 0.00000 0.00000 -0.00001 -0.00001 2.15020 A7 2.18108 0.00000 0.00000 0.00000 0.00000 2.18109 A8 1.86744 0.00000 0.00000 0.00000 0.00000 1.86744 A9 2.23418 0.00000 0.00000 0.00000 0.00000 2.23418 A10 1.78411 0.00000 0.00000 -0.00001 -0.00001 1.78411 A11 1.86328 0.00000 0.00000 0.00000 0.00000 1.86328 A12 2.00397 0.00000 0.00000 0.00000 0.00000 2.00396 A13 1.94167 0.00000 0.00000 -0.00003 -0.00003 1.94164 A14 2.04709 0.00000 0.00000 0.00003 0.00003 2.04712 A15 1.81956 0.00000 0.00000 0.00000 0.00000 1.81957 A16 1.94884 0.00000 0.00000 0.00001 0.00001 1.94885 A17 2.15273 0.00000 0.00000 0.00003 0.00003 2.15276 A18 2.17558 0.00000 0.00000 -0.00003 -0.00003 2.17556 A19 1.92500 0.00000 0.00000 0.00026 0.00026 1.92527 A20 1.92352 0.00000 0.00000 -0.00022 -0.00022 1.92330 A21 1.87463 0.00000 0.00000 -0.00001 -0.00001 1.87462 A22 1.89928 0.00000 0.00000 -0.00001 -0.00001 1.89927 A23 1.92150 0.00000 0.00000 -0.00020 -0.00020 1.92130 A24 1.91998 0.00000 0.00000 0.00018 0.00018 1.92016 A25 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A26 1.92309 0.00000 0.00000 0.00001 0.00001 1.92310 A27 1.77510 0.00000 0.00000 0.00001 0.00001 1.77511 A28 1.95371 0.00000 0.00000 0.00001 0.00001 1.95373 A29 1.92723 0.00000 0.00000 -0.00001 -0.00001 1.92722 A30 1.96680 0.00000 0.00000 -0.00001 -0.00001 1.96679 A31 1.93670 0.00000 0.00000 0.00000 0.00000 1.93670 A32 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A33 2.07318 0.00000 0.00000 -0.00001 -0.00001 2.07317 A34 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A35 2.11703 0.00000 0.00000 0.00001 0.00001 2.11703 A36 2.11360 0.00000 0.00000 0.00000 0.00000 2.11360 A37 2.06957 0.00000 0.00000 -0.00001 -0.00001 2.06957 A38 2.10001 0.00000 0.00000 0.00001 0.00001 2.10002 A39 1.97404 0.00000 0.00000 0.00000 0.00000 1.97403 A40 2.12438 0.00000 0.00000 0.00001 0.00001 2.12439 A41 2.18474 0.00000 0.00000 -0.00001 -0.00001 2.18474 A42 2.10090 0.00000 0.00000 -0.00001 -0.00001 2.10090 A43 2.10658 0.00000 0.00000 0.00000 0.00000 2.10658 A44 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A45 2.05644 0.00000 0.00000 0.00000 0.00000 2.05643 A46 2.10681 0.00000 0.00000 -0.00016 -0.00016 2.10665 A47 2.11990 0.00000 0.00000 0.00017 0.00017 2.12007 A48 2.11125 0.00000 0.00000 0.00001 0.00001 2.11125 A49 2.08709 0.00000 0.00000 -0.00001 -0.00001 2.08708 A50 2.08484 0.00000 0.00000 0.00000 0.00000 2.08484 A51 2.12671 0.00000 0.00000 0.00000 0.00000 2.12671 A52 2.08422 0.00000 0.00000 -0.00001 -0.00001 2.08421 A53 2.07225 0.00000 0.00000 0.00001 0.00001 2.07227 A54 2.04120 0.00000 0.00000 -0.00001 -0.00001 2.04119 A55 2.13426 0.00000 0.00000 -0.00002 -0.00002 2.13424 A56 2.10751 0.00000 0.00000 0.00003 0.00003 2.10754 A57 2.10356 0.00000 0.00000 0.00000 0.00000 2.10355 A58 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A59 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A60 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A61 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A62 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A63 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A64 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A65 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A66 2.10088 0.00000 0.00000 0.00000 0.00000 2.10087 A67 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A68 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A69 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A70 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A71 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A72 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A73 1.95185 0.00000 0.00000 0.00000 0.00000 1.95185 A74 1.93215 0.00000 0.00000 0.00001 0.00001 1.93216 A75 1.88492 0.00000 0.00000 0.00000 0.00000 1.88492 A76 1.89227 0.00000 0.00000 0.00000 0.00000 1.89228 A77 1.86751 0.00000 0.00000 0.00000 0.00000 1.86751 A78 1.94014 0.00000 0.00000 0.00003 0.00003 1.94017 A79 1.94408 0.00000 0.00000 -0.00001 -0.00001 1.94407 A80 1.94483 0.00000 0.00000 -0.00002 -0.00002 1.94481 A81 1.87511 0.00000 0.00000 0.00016 0.00016 1.87527 A82 1.86977 0.00000 0.00000 -0.00010 -0.00010 1.86967 A83 1.88656 0.00000 0.00000 -0.00006 -0.00006 1.88650 D1 0.11906 0.00000 0.00000 0.00008 0.00008 0.11914 D2 -3.10871 0.00000 0.00000 -0.00016 -0.00016 -3.10888 D3 -3.02748 0.00000 0.00000 0.00002 0.00002 -3.02746 D4 0.02794 0.00000 0.00000 -0.00022 -0.00022 0.02771 D5 -0.16310 0.00000 0.00000 -0.00007 -0.00007 -0.16316 D6 1.87728 0.00000 0.00000 -0.00010 -0.00010 1.87717 D7 -2.39886 0.00000 0.00000 -0.00010 -0.00010 -2.39896 D8 2.98335 0.00000 0.00000 -0.00001 -0.00001 2.98334 D9 -1.25946 0.00000 0.00000 -0.00004 -0.00004 -1.25950 D10 0.74759 0.00000 0.00000 -0.00004 -0.00004 0.74755 D11 3.08813 0.00000 0.00000 0.00004 0.00004 3.08817 D12 -0.02233 0.00000 0.00000 -0.00006 -0.00006 -0.02238 D13 0.03114 0.00000 0.00000 0.00027 0.00027 0.03141 D14 -3.07932 0.00000 0.00000 0.00018 0.00018 -3.07914 D15 -0.99085 0.00000 0.00000 -0.00465 -0.00465 -0.99551 D16 1.10662 0.00000 0.00000 -0.00464 -0.00464 1.10197 D17 -3.08505 0.00000 0.00000 -0.00456 -0.00456 -3.08962 D18 2.05512 0.00000 0.00000 -0.00492 -0.00492 2.05019 D19 -2.13060 0.00000 0.00000 -0.00491 -0.00491 -2.13551 D20 -0.03908 0.00000 0.00000 -0.00483 -0.00483 -0.04392 D21 -0.09408 0.00000 0.00000 0.00001 0.00001 -0.09407 D22 -3.12273 0.00000 0.00000 -0.00006 -0.00006 -3.12279 D23 3.07989 0.00000 0.00000 -0.00009 -0.00009 3.07980 D24 0.05124 0.00000 0.00000 -0.00016 -0.00016 0.05109 D25 0.15702 0.00000 0.00000 0.00004 0.00004 0.15706 D26 -3.09927 0.00000 0.00000 0.00011 0.00011 -3.09916 D27 -1.82613 0.00000 0.00000 0.00005 0.00005 -1.82608 D28 1.20076 0.00000 0.00000 0.00013 0.00013 1.20088 D29 2.36511 0.00000 0.00000 0.00005 0.00005 2.36516 D30 -0.89118 0.00000 0.00000 0.00012 0.00012 -0.89106 D31 2.23381 0.00000 0.00000 -0.00011 -0.00011 2.23370 D32 -2.11640 0.00000 0.00000 -0.00013 -0.00013 -2.11653 D33 0.10585 0.00000 0.00000 -0.00011 -0.00011 0.10574 D34 -2.13673 0.00000 0.00000 0.00011 0.00011 -2.13662 D35 2.04263 0.00000 0.00000 0.00012 0.00012 2.04274 D36 -0.07999 0.00000 0.00000 0.00011 0.00011 -0.07988 D37 2.05085 0.00000 0.00000 0.00010 0.00010 2.05095 D38 -0.05297 0.00000 0.00000 0.00010 0.00010 -0.05287 D39 -2.17559 0.00000 0.00000 0.00009 0.00009 -2.17550 D40 -0.10450 0.00000 0.00000 0.00011 0.00011 -0.10439 D41 -2.20832 0.00000 0.00000 0.00012 0.00012 -2.20821 D42 1.95225 0.00000 0.00000 0.00011 0.00011 1.95235 D43 1.95704 0.00000 0.00000 0.00007 0.00007 1.95711 D44 -1.19798 0.00000 0.00000 0.00001 0.00001 -1.19797 D45 -1.05687 0.00000 0.00000 -0.00001 -0.00001 -1.05689 D46 2.07129 0.00000 0.00000 -0.00007 -0.00007 2.07122 D47 -0.06059 0.00000 0.00000 0.00006 0.00006 -0.06053 D48 -0.01518 0.00000 0.00000 0.00002 0.00002 -0.01516 D49 3.13301 0.00000 0.00000 0.00001 0.00001 3.13302 D50 0.07830 0.00000 0.00000 -0.00008 -0.00008 0.07822 D51 -3.07015 0.00000 0.00000 -0.00007 -0.00007 -3.07023 D52 2.17293 0.00000 0.00000 -0.00007 -0.00007 2.17286 D53 -0.97553 0.00000 0.00000 -0.00006 -0.00006 -0.97559 D54 -1.97160 0.00000 0.00000 -0.00008 -0.00008 -1.97168 D55 1.16313 0.00000 0.00000 -0.00007 -0.00007 1.16306 D56 3.11428 0.00000 0.00000 -0.00004 -0.00004 3.11424 D57 -0.03075 0.00000 0.00000 -0.00005 -0.00005 -0.03080 D58 -0.01369 0.00000 0.00000 0.00001 0.00001 -0.01367 D59 3.12446 0.00000 0.00000 0.00000 0.00000 3.12447 D60 -3.12911 0.00000 0.00000 0.00007 0.00007 -3.12904 D61 0.03466 0.00000 0.00000 0.00002 0.00002 0.03468 D62 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 D63 -3.12071 0.00000 0.00000 -0.00003 -0.00003 -3.12074 D64 0.01813 0.00000 0.00000 -0.00004 -0.00004 0.01809 D65 -3.11467 0.00000 0.00000 -0.00022 -0.00022 -3.11489 D66 -3.11996 0.00000 0.00000 -0.00003 -0.00003 -3.11999 D67 0.03043 0.00000 0.00000 -0.00021 -0.00021 0.03022 D68 3.12459 0.00000 0.00000 0.00003 0.00003 3.12462 D69 -0.01288 0.00000 0.00000 0.00004 0.00004 -0.01284 D70 -0.00958 0.00000 0.00000 0.00002 0.00002 -0.00956 D71 3.13613 0.00000 0.00000 0.00003 0.00003 3.13616 D72 -3.13818 0.00000 0.00000 0.00001 0.00001 -3.13817 D73 0.00059 0.00000 0.00000 0.00001 0.00001 0.00060 D74 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00063 D75 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D76 3.13781 0.00000 0.00000 -0.00001 -0.00001 3.13780 D77 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D78 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D79 -3.13922 0.00000 0.00000 0.00001 0.00001 -3.13921 D80 -0.00809 0.00000 0.00000 0.00004 0.00004 -0.00805 D81 3.12970 0.00000 0.00000 0.00008 0.00008 3.12977 D82 3.12463 0.00000 0.00000 0.00022 0.00022 3.12485 D83 -0.02077 0.00000 0.00000 0.00026 0.00026 -0.02051 D84 1.46043 0.00000 0.00000 -0.00897 -0.00897 1.45146 D85 -2.73220 0.00000 0.00000 -0.00876 -0.00876 -2.74095 D86 -0.62388 0.00000 0.00000 -0.00886 -0.00886 -0.63273 D87 -1.67204 0.00000 0.00000 -0.00916 -0.00916 -1.68120 D88 0.41852 0.00000 0.00000 -0.00894 -0.00894 0.40958 D89 2.52684 0.00000 0.00000 -0.00904 -0.00904 2.51780 D90 -0.00683 0.00000 0.00000 -0.00001 -0.00001 -0.00684 D91 3.13667 0.00000 0.00000 0.00002 0.00002 3.13669 D92 3.13857 0.00000 0.00000 -0.00005 -0.00005 3.13852 D93 -0.00112 0.00000 0.00000 -0.00002 -0.00002 -0.00113 D94 0.01142 0.00000 0.00000 -0.00001 -0.00001 0.01140 D95 3.13119 0.00000 0.00000 0.00003 0.00003 3.13122 D96 -3.13207 0.00000 0.00000 -0.00005 -0.00005 -3.13211 D97 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01229 D98 -2.93692 0.00000 0.00000 -0.00014 -0.00014 -2.93706 D99 -0.83378 0.00000 0.00000 -0.00015 -0.00015 -0.83393 D100 1.24698 0.00000 0.00000 -0.00015 -0.00015 1.24684 D101 0.22768 0.00000 0.00000 -0.00019 -0.00019 0.22749 D102 2.33082 0.00000 0.00000 -0.00020 -0.00020 2.33062 D103 -1.87161 0.00000 0.00000 -0.00019 -0.00019 -1.87180 D104 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D105 3.14092 0.00000 0.00000 0.00000 0.00000 3.14091 D106 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D107 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D108 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D109 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D111 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D112 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D113 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D114 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D115 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D116 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D117 3.13993 0.00000 0.00000 -0.00001 -0.00001 3.13992 D118 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D119 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00115 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.014180 0.001800 NO RMS Displacement 0.002161 0.001200 NO Predicted change in Energy=-5.173715D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3707 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5445 -DE/DX = 0.0 ! ! R3 R(1,7) 1.2127 -DE/DX = 0.0 ! ! R4 R(2,3) 1.414 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4529 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2128 -DE/DX = 0.0 ! ! R7 R(3,6) 1.3849 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4473 -DE/DX = 0.0 ! ! R9 R(5,9) 1.4613 -DE/DX = 0.0 ! ! R10 R(5,11) 1.5314 -DE/DX = 0.0 ! ! R11 R(6,12) 1.4348 -DE/DX = 0.0 ! ! R12 R(8,27) 1.0931 -DE/DX = 0.0 ! ! R13 R(8,28) 1.0927 -DE/DX = 0.0 ! ! R14 R(8,29) 1.0898 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3995 -DE/DX = 0.0 ! ! R16 R(10,14) 1.2863 -DE/DX = 0.0 ! ! R17 R(11,14) 1.5094 -DE/DX = 0.0 ! ! R18 R(11,30) 1.0934 -DE/DX = 0.0 ! ! R19 R(11,31) 1.0949 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3977 -DE/DX = 0.0 ! ! R21 R(12,19) 1.408 -DE/DX = 0.0 ! ! R22 R(13,16) 1.3986 -DE/DX = 0.0 ! ! R23 R(13,32) 1.0844 -DE/DX = 0.0 ! ! R24 R(14,15) 1.4687 -DE/DX = 0.0 ! ! R25 R(15,20) 1.4032 -DE/DX = 0.0 ! ! R26 R(15,24) 1.4073 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3987 -DE/DX = 0.0 ! ! R28 R(16,26) 1.5101 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3935 -DE/DX = 0.0 ! ! R30 R(17,33) 1.087 -DE/DX = 0.0 ! ! R31 R(18,19) 1.3993 -DE/DX = 0.0 ! ! R32 R(18,34) 1.0868 -DE/DX = 0.0 ! ! R33 R(19,25) 1.5079 -DE/DX = 0.0 ! ! R34 R(20,21) 1.3948 -DE/DX = 0.0 ! ! R35 R(20,35) 1.0856 -DE/DX = 0.0 ! ! R36 R(21,22) 1.3941 -DE/DX = 0.0 ! ! R37 R(21,36) 1.0858 -DE/DX = 0.0 ! ! R38 R(22,23) 1.3989 -DE/DX = 0.0 ! ! R39 R(22,37) 1.0859 -DE/DX = 0.0 ! ! R40 R(23,24) 1.3898 -DE/DX = 0.0 ! ! R41 R(23,38) 1.086 -DE/DX = 0.0 ! ! R42 R(24,39) 1.0845 -DE/DX = 0.0 ! ! R43 R(25,40) 1.0929 -DE/DX = 0.0 ! ! R44 R(25,41) 1.0956 -DE/DX = 0.0 ! ! R45 R(25,42) 1.0948 -DE/DX = 0.0 ! ! R46 R(26,43) 1.097 -DE/DX = 0.0 ! ! R47 R(26,44) 1.0938 -DE/DX = 0.0 ! ! R48 R(26,45) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.3449 -DE/DX = 0.0 ! ! A2 A(2,1,7) 127.5012 -DE/DX = 0.0 ! ! A3 A(5,1,7) 126.1533 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.8415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.7665 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.198 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.9669 -DE/DX = 0.0 ! ! A8 A(2,3,6) 106.9967 -DE/DX = 0.0 ! ! A9 A(4,3,6) 128.0088 -DE/DX = 0.0 ! ! A10 A(1,5,6) 102.2221 -DE/DX = 0.0 ! ! A11 A(1,5,9) 106.7581 -DE/DX = 0.0 ! ! A12 A(1,5,11) 114.8188 -DE/DX = 0.0 ! ! A13 A(6,5,9) 111.2496 -DE/DX = 0.0 ! ! A14 A(6,5,11) 117.2895 -DE/DX = 0.0 ! ! A15 A(9,5,11) 104.2532 -DE/DX = 0.0 ! ! A16 A(3,6,5) 111.6605 -DE/DX = 0.0 ! ! A17 A(3,6,12) 123.3426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 124.6516 -DE/DX = 0.0 ! ! A19 A(2,8,27) 110.2946 -DE/DX = 0.0 ! ! A20 A(2,8,28) 110.2096 -DE/DX = 0.0 ! ! A21 A(2,8,29) 107.4086 -DE/DX = 0.0 ! ! A22 A(27,8,28) 108.8209 -DE/DX = 0.0 ! ! A23 A(27,8,29) 110.0938 -DE/DX = 0.0 ! ! A24 A(28,8,29) 110.007 -DE/DX = 0.0 ! ! A25 A(5,9,10) 110.3445 -DE/DX = 0.0 ! ! A26 A(9,10,14) 110.1849 -DE/DX = 0.0 ! ! A27 A(5,11,14) 101.7059 -DE/DX = 0.0 ! ! A28 A(5,11,30) 111.9396 -DE/DX = 0.0 ! ! A29 A(5,11,31) 110.4219 -DE/DX = 0.0 ! ! A30 A(14,11,30) 112.6895 -DE/DX = 0.0 ! ! A31 A(14,11,31) 110.9647 -DE/DX = 0.0 ! ! A32 A(30,11,31) 108.9862 -DE/DX = 0.0 ! ! A33 A(6,12,13) 118.7845 -DE/DX = 0.0 ! ! A34 A(6,12,19) 119.9143 -DE/DX = 0.0 ! ! A35 A(13,12,19) 121.2967 -DE/DX = 0.0 ! ! A36 A(12,13,16) 121.1002 -DE/DX = 0.0 ! ! A37 A(12,13,32) 118.5777 -DE/DX = 0.0 ! ! A38 A(16,13,32) 120.3218 -DE/DX = 0.0 ! ! A39 A(10,14,11) 113.1041 -DE/DX = 0.0 ! ! A40 A(10,14,15) 121.718 -DE/DX = 0.0 ! ! A41 A(11,14,15) 125.1767 -DE/DX = 0.0 ! ! A42 A(14,15,20) 120.373 -DE/DX = 0.0 ! ! A43 A(14,15,24) 120.698 -DE/DX = 0.0 ! ! A44 A(20,15,24) 118.9286 -DE/DX = 0.0 ! ! A45 A(13,16,17) 117.8252 -DE/DX = 0.0 ! ! A46 A(13,16,26) 120.7116 -DE/DX = 0.0 ! ! A47 A(17,16,26) 121.4613 -DE/DX = 0.0 ! ! A48 A(16,17,18) 120.9654 -DE/DX = 0.0 ! ! A49 A(16,17,33) 119.5816 -DE/DX = 0.0 ! ! A50 A(18,17,33) 119.4526 -DE/DX = 0.0 ! ! A51 A(17,18,19) 121.8515 -DE/DX = 0.0 ! ! A52 A(17,18,34) 119.4171 -DE/DX = 0.0 ! ! A53 A(19,18,34) 118.7314 -DE/DX = 0.0 ! ! A54 A(12,19,18) 116.9519 -DE/DX = 0.0 ! ! A55 A(12,19,25) 122.2842 -DE/DX = 0.0 ! ! A56 A(18,19,25) 120.7515 -DE/DX = 0.0 ! ! A57 A(15,20,21) 120.5249 -DE/DX = 0.0 ! ! A58 A(15,20,35) 120.1137 -DE/DX = 0.0 ! ! A59 A(21,20,35) 119.3612 -DE/DX = 0.0 ! ! A60 A(20,21,22) 120.1386 -DE/DX = 0.0 ! ! A61 A(20,21,36) 119.6707 -DE/DX = 0.0 ! ! A62 A(22,21,36) 120.1907 -DE/DX = 0.0 ! ! A63 A(21,22,23) 119.7145 -DE/DX = 0.0 ! ! A64 A(21,22,37) 120.1478 -DE/DX = 0.0 ! ! A65 A(23,22,37) 120.1377 -DE/DX = 0.0 ! ! A66 A(22,23,24) 120.3713 -DE/DX = 0.0 ! ! A67 A(22,23,38) 120.0115 -DE/DX = 0.0 ! ! A68 A(24,23,38) 119.6172 -DE/DX = 0.0 ! ! A69 A(15,24,23) 120.3221 -DE/DX = 0.0 ! ! A70 A(15,24,39) 118.9705 -DE/DX = 0.0 ! ! A71 A(23,24,39) 120.7073 -DE/DX = 0.0 ! ! A72 A(19,25,40) 110.7322 -DE/DX = 0.0 ! ! A73 A(19,25,41) 111.833 -DE/DX = 0.0 ! ! A74 A(19,25,42) 110.7043 -DE/DX = 0.0 ! ! A75 A(40,25,41) 107.9981 -DE/DX = 0.0 ! ! A76 A(40,25,42) 108.4193 -DE/DX = 0.0 ! ! A77 A(41,25,42) 107.0007 -DE/DX = 0.0 ! ! A78 A(16,26,43) 111.1616 -DE/DX = 0.0 ! ! A79 A(16,26,44) 111.3876 -DE/DX = 0.0 ! ! A80 A(16,26,45) 111.4308 -DE/DX = 0.0 ! ! A81 A(43,26,44) 107.4357 -DE/DX = 0.0 ! ! A82 A(43,26,45) 107.1298 -DE/DX = 0.0 ! ! A83 A(44,26,45) 108.092 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 6.8214 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -178.1162 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -173.4617 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 1.6006 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -9.3448 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 107.5601 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -137.4444 -DE/DX = 0.0 ! ! D8 D(7,1,5,6) 170.9335 -DE/DX = 0.0 ! ! D9 D(7,1,5,9) -72.1617 -DE/DX = 0.0 ! ! D10 D(7,1,5,11) 42.8338 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 176.9369 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -1.2792 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 1.784 -DE/DX = 0.0 ! ! D14 D(8,2,3,6) -176.4321 -DE/DX = 0.0 ! ! D15 D(1,2,8,27) -56.7717 -DE/DX = 0.0 ! ! D16 D(1,2,8,28) 63.4045 -DE/DX = 0.0 ! ! D17 D(1,2,8,29) -176.7606 -DE/DX = 0.0 ! ! D18 D(3,2,8,27) 117.7495 -DE/DX = 0.0 ! ! D19 D(3,2,8,28) -122.0743 -DE/DX = 0.0 ! ! D20 D(3,2,8,29) -2.2393 -DE/DX = 0.0 ! ! D21 D(2,3,6,5) -5.3906 -DE/DX = 0.0 ! ! D22 D(2,3,6,12) -178.9195 -DE/DX = 0.0 ! ! D23 D(4,3,6,5) 176.4648 -DE/DX = 0.0 ! ! D24 D(4,3,6,12) 2.9359 -DE/DX = 0.0 ! ! D25 D(1,5,6,3) 8.9968 -DE/DX = 0.0 ! ! D26 D(1,5,6,12) -177.5753 -DE/DX = 0.0 ! ! D27 D(9,5,6,3) -104.6297 -DE/DX = 0.0 ! ! D28 D(9,5,6,12) 68.7982 -DE/DX = 0.0 ! ! D29 D(11,5,6,3) 135.511 -DE/DX = 0.0 ! ! D30 D(11,5,6,12) -51.0611 -DE/DX = 0.0 ! ! D31 D(1,5,9,10) 127.9878 -DE/DX = 0.0 ! ! D32 D(6,5,9,10) -121.2607 -DE/DX = 0.0 ! ! D33 D(11,5,9,10) 6.0646 -DE/DX = 0.0 ! ! D34 D(1,5,11,14) -122.4257 -DE/DX = 0.0 ! ! D35 D(1,5,11,30) 117.0339 -DE/DX = 0.0 ! ! D36 D(1,5,11,31) -4.5831 -DE/DX = 0.0 ! ! D37 D(6,5,11,14) 117.5053 -DE/DX = 0.0 ! ! D38 D(6,5,11,30) -3.035 -DE/DX = 0.0 ! ! D39 D(6,5,11,31) -124.6521 -DE/DX = 0.0 ! ! D40 D(9,5,11,14) -5.9871 -DE/DX = 0.0 ! ! D41 D(9,5,11,30) -126.5275 -DE/DX = 0.0 ! ! D42 D(9,5,11,31) 111.8555 -DE/DX = 0.0 ! ! D43 D(3,6,12,13) 112.1304 -DE/DX = 0.0 ! ! D44 D(3,6,12,19) -68.6391 -DE/DX = 0.0 ! ! D45 D(5,6,12,13) -60.5543 -DE/DX = 0.0 ! ! D46 D(5,6,12,19) 118.6762 -DE/DX = 0.0 ! ! D47 D(5,9,10,14) -3.4717 -DE/DX = 0.0 ! ! D48 D(9,10,14,11) -0.8698 -DE/DX = 0.0 ! ! D49 D(9,10,14,15) 179.508 -DE/DX = 0.0 ! ! D50 D(5,11,14,10) 4.4865 -DE/DX = 0.0 ! ! D51 D(5,11,14,15) -175.9067 -DE/DX = 0.0 ! ! D52 D(30,11,14,10) 124.4997 -DE/DX = 0.0 ! ! D53 D(30,11,14,15) -55.8935 -DE/DX = 0.0 ! ! D54 D(31,11,14,10) -112.9646 -DE/DX = 0.0 ! ! D55 D(31,11,14,15) 66.6422 -DE/DX = 0.0 ! ! D56 D(6,12,13,16) 178.4353 -DE/DX = 0.0 ! ! D57 D(6,12,13,32) -1.762 -DE/DX = 0.0 ! ! D58 D(19,12,13,16) -0.7841 -DE/DX = 0.0 ! ! D59 D(19,12,13,32) 179.0186 -DE/DX = 0.0 ! ! D60 D(6,12,19,18) -179.2847 -DE/DX = 0.0 ! ! D61 D(6,12,19,25) 1.9859 -DE/DX = 0.0 ! ! D62 D(13,12,19,18) -0.074 -DE/DX = 0.0 ! ! D63 D(13,12,19,25) -178.8034 -DE/DX = 0.0 ! ! D64 D(12,13,16,17) 1.0386 -DE/DX = 0.0 ! ! D65 D(12,13,16,26) -178.4572 -DE/DX = 0.0 ! ! D66 D(32,13,16,17) -178.7608 -DE/DX = 0.0 ! ! D67 D(32,13,16,26) 1.7435 -DE/DX = 0.0 ! ! D68 D(10,14,15,20) 179.0259 -DE/DX = 0.0 ! ! D69 D(10,14,15,24) -0.738 -DE/DX = 0.0 ! ! D70 D(11,14,15,20) -0.5489 -DE/DX = 0.0 ! ! D71 D(11,14,15,24) 179.6872 -DE/DX = 0.0 ! ! D72 D(14,15,20,21) -179.8046 -DE/DX = 0.0 ! ! D73 D(14,15,20,35) 0.0337 -DE/DX = 0.0 ! ! D74 D(24,15,20,21) -0.0365 -DE/DX = 0.0 ! ! D75 D(24,15,20,35) 179.8017 -DE/DX = 0.0 ! ! D76 D(14,15,24,23) 179.7835 -DE/DX = 0.0 ! ! D77 D(14,15,24,39) -0.0968 -DE/DX = 0.0 ! ! D78 D(20,15,24,23) 0.0162 -DE/DX = 0.0 ! ! D79 D(20,15,24,39) -179.8641 -DE/DX = 0.0 ! ! D80 D(13,16,17,18) -0.4634 -DE/DX = 0.0 ! ! D81 D(13,16,17,33) 179.3183 -DE/DX = 0.0 ! ! D82 D(26,16,17,18) 179.0284 -DE/DX = 0.0 ! ! D83 D(26,16,17,33) -1.1899 -DE/DX = 0.0 ! ! D84 D(13,16,26,43) 83.6765 -DE/DX = 0.0 ! ! D85 D(13,16,26,44) -156.5433 -DE/DX = 0.0 ! ! D86 D(13,16,26,45) -35.7454 -DE/DX = 0.0 ! ! D87 D(17,16,26,43) -95.8007 -DE/DX = 0.0 ! ! D88 D(17,16,26,44) 23.9794 -DE/DX = 0.0 ! ! D89 D(17,16,26,45) 144.7773 -DE/DX = 0.0 ! ! D90 D(16,17,18,19) -0.3911 -DE/DX = 0.0 ! ! D91 D(16,17,18,34) 179.7179 -DE/DX = 0.0 ! ! D92 D(33,17,18,19) 179.8269 -DE/DX = 0.0 ! ! D93 D(33,17,18,34) -0.0641 -DE/DX = 0.0 ! ! D94 D(17,18,19,12) 0.6541 -DE/DX = 0.0 ! ! D95 D(17,18,19,25) 179.4042 -DE/DX = 0.0 ! ! D96 D(34,18,19,12) -179.4542 -DE/DX = 0.0 ! ! D97 D(34,18,19,25) -0.7041 -DE/DX = 0.0 ! ! D98 D(12,19,25,40) -168.2729 -DE/DX = 0.0 ! ! D99 D(12,19,25,41) -47.7719 -DE/DX = 0.0 ! ! D100 D(12,19,25,42) 71.4469 -DE/DX = 0.0 ! ! D101 D(18,19,25,40) 13.045 -DE/DX = 0.0 ! ! D102 D(18,19,25,41) 133.546 -DE/DX = 0.0 ! ! D103 D(18,19,25,42) -107.2353 -DE/DX = 0.0 ! ! D104 D(15,20,21,22) 0.0143 -DE/DX = 0.0 ! ! D105 D(15,20,21,36) 179.9613 -DE/DX = 0.0 ! ! D106 D(35,20,21,22) -179.8251 -DE/DX = 0.0 ! ! D107 D(35,20,21,36) 0.1218 -DE/DX = 0.0 ! ! D108 D(20,21,22,23) 0.0284 -DE/DX = 0.0 ! ! D109 D(20,21,22,37) 179.9817 -DE/DX = 0.0 ! ! D110 D(36,21,22,23) -179.9182 -DE/DX = 0.0 ! ! D111 D(36,21,22,37) 0.035 -DE/DX = 0.0 ! ! D112 D(21,22,23,24) -0.0488 -DE/DX = 0.0 ! ! D113 D(21,22,23,38) 179.9213 -DE/DX = 0.0 ! ! D114 D(37,22,23,24) 179.9979 -DE/DX = 0.0 ! ! D115 D(37,22,23,38) -0.032 -DE/DX = 0.0 ! ! D116 D(22,23,24,15) 0.0263 -DE/DX = 0.0 ! ! D117 D(22,23,24,39) 179.9046 -DE/DX = 0.0 ! ! D118 D(38,23,24,15) -179.9439 -DE/DX = 0.0 ! ! D119 D(38,23,24,39) -0.0657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\6-31G(d,p)\C20H19N3O3\SCAN-USER-1\04- Feb-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq\\[Opt Freq of lit 2]\\0,1\C,1.5216546605,-2.4779659303,-0 .2286343334\N,2.8380327073,-2.0982069278,-0.1858156258\C,2.9773050432, -0.7002698629,-0.0255198375\O,4.0334281744,-0.1161951433,0.0943436282\ C,0.6938290341,-1.1742796659,-0.2557963279\N,1.699556935,-0.1671937868 ,0.0066022699\O,1.0792199475,-3.6068994979,-0.2476301959\C,3.965278265 7,-3.0148886483,-0.188215747\O,0.1553105512,-1.0452366604,-1.608067747 4\N,-1.2283823931,-0.840515168,-1.5632619896\C,-0.5450382966,-1.180630 2131,0.6443823881\C,1.4338377048,1.2367941685,0.1360017011\C,0.8720692 474,1.9181032454,-0.9474402146\C,-1.6461215839,-0.8959835564,-0.348002 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LINCOLN (1848) Job cpu time: 0 days 8 hours 38 minutes 15.9 seconds. File lengths (MBytes): RWF= 1170 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 4 22:21:15 2013.